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_K DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH ADHKVKGYAN QTRILLVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 Q N 0.625 120.407 119.800 -0.031 0.000 2.124 2 Q HA 0.076 4.418 4.340 0.003 0.000 0.202 2 Q C 1.639 177.641 176.000 0.003 0.000 0.977 2 Q CA 2.033 57.817 55.803 -0.031 0.000 0.850 2 Q CB -0.459 28.231 28.738 -0.080 0.000 0.901 2 Q HN 0.722 nan 8.270 nan 0.000 0.429 3 L N -0.678 120.539 121.223 -0.010 0.000 2.017 3 L HA -0.169 4.173 4.340 0.003 0.000 0.208 3 L C 2.100 178.971 176.870 0.001 0.000 1.073 3 L CA 1.436 56.269 54.840 -0.012 0.000 0.745 3 L CB -0.607 41.442 42.059 -0.017 0.000 0.894 3 L HN 0.400 nan 8.230 nan 0.000 0.432 4 A N -1.078 121.752 122.820 0.017 0.000 1.873 4 A HA -0.315 4.007 4.320 0.003 0.000 0.215 4 A C 2.016 179.620 177.584 0.034 0.000 1.186 4 A CA 1.804 53.853 52.037 0.020 0.000 0.616 4 A CB -0.917 18.097 19.000 0.024 0.000 0.823 4 A HN 0.635 nan 8.150 nan 0.000 0.442 5 H N 0.619 119.671 119.070 -0.029 0.000 2.352 5 H HA -0.142 4.416 4.556 0.004 0.000 0.299 5 H C 1.936 177.241 175.328 -0.038 0.000 1.097 5 H CA 2.129 58.161 56.048 -0.027 0.000 1.311 5 H CB -0.131 29.614 29.762 -0.029 0.000 1.377 5 H HN 0.407 nan 8.280 nan 0.000 0.504 6 N N 0.323 119.003 118.700 -0.034 0.000 2.192 6 N HA -0.143 4.599 4.740 0.003 0.000 0.188 6 N C 1.693 177.132 175.510 -0.119 0.000 1.013 6 N CA 1.313 54.306 53.050 -0.095 0.000 0.863 6 N CB -0.263 38.192 38.487 -0.054 0.000 0.990 6 N HN 0.454 nan 8.380 nan 0.000 0.430 7 L N 0.358 121.527 121.223 -0.091 0.000 2.610 7 L HA 0.011 4.353 4.340 0.003 0.000 0.232 7 L C 1.799 178.612 176.870 -0.095 0.000 1.149 7 L CA 0.877 55.671 54.840 -0.076 0.000 0.872 7 L CB -0.460 41.571 42.059 -0.046 0.000 0.992 7 L HN 0.267 nan 8.230 nan 0.000 0.447 8 T N -3.545 110.917 114.554 -0.153 0.000 3.022 8 T HA 0.226 4.578 4.350 0.003 0.000 0.250 8 T C 0.757 175.359 174.700 -0.162 0.000 1.060 8 T CA -0.267 61.744 62.100 -0.149 0.000 1.013 8 T CB -0.043 68.727 68.868 -0.164 0.000 0.982 8 T HN 0.031 nan 8.240 nan 0.000 0.508 9 L N 2.012 123.116 121.223 -0.199 0.000 2.464 9 L HA 0.562 4.904 4.340 0.003 0.000 0.264 9 L C 0.475 177.282 176.870 -0.105 0.000 1.199 9 L CA -0.521 54.229 54.840 -0.150 0.000 0.818 9 L CB 0.873 42.846 42.059 -0.143 0.000 1.102 9 L HN 0.193 nan 8.230 nan 0.000 0.473 10 S N 0.286 115.934 115.700 -0.087 0.000 2.546 10 S HA 0.392 4.864 4.470 0.003 0.000 0.274 10 S C 0.520 175.028 174.600 -0.152 0.000 1.121 10 S CA -0.852 57.272 58.200 -0.127 0.000 0.887 10 S CB 1.448 64.600 63.200 -0.079 0.000 1.094 10 S HN 0.572 nan 8.310 nan 0.000 0.474 11 I N 0.618 121.002 120.570 -0.310 0.000 2.756 11 I HA 0.143 4.315 4.170 0.003 0.000 0.262 11 I C 0.540 176.551 176.117 -0.176 0.000 1.225 11 I CA 1.262 62.388 61.300 -0.290 0.000 1.472 11 I CB -0.354 37.424 38.000 -0.370 0.000 1.094 11 I HN 0.461 nan 8.210 nan 0.000 0.454 12 F N 1.310 121.263 119.950 0.006 0.000 2.765 12 F HA 0.251 4.779 4.527 0.001 0.000 0.302 12 F C 0.530 176.334 175.800 0.006 0.000 1.111 12 F CA -1.209 56.794 58.000 0.005 0.000 1.359 12 F CB -1.142 37.860 39.000 0.003 0.000 1.097 12 F HN 0.004 nan 8.300 nan 0.000 0.577 13 D N 3.504 123.982 120.400 0.131 0.000 2.493 13 D HA 0.049 4.690 4.640 0.003 0.000 0.240 13 D C -1.967 174.383 176.300 0.083 0.000 1.142 13 D CA -0.788 53.264 54.000 0.088 0.000 0.872 13 D CB 0.307 41.136 40.800 0.048 0.000 1.173 13 D HN 0.086 nan 8.370 nan 0.000 0.467 14 P HA 0.070 nan 4.420 nan 0.000 0.280 14 P C -0.072 177.253 177.300 0.043 0.000 1.244 14 P CA -0.582 62.551 63.100 0.055 0.000 0.784 14 P CB 0.851 32.580 31.700 0.049 0.000 0.913 15 V N 0.579 120.511 119.914 0.030 0.000 3.264 15 V HA 0.603 4.724 4.120 0.003 0.000 0.304 15 V C 0.538 176.633 176.094 0.002 0.000 1.086 15 V CA -0.846 61.459 62.300 0.009 0.000 1.090 15 V CB -0.311 31.509 31.823 -0.006 0.000 1.112 15 V HN 0.741 nan 8.190 nan 0.000 0.472 16 A N 1.978 124.772 122.820 -0.043 0.000 2.386 16 A HA 0.250 4.571 4.320 0.003 0.000 0.246 16 A C 1.137 178.731 177.584 0.018 0.000 1.089 16 A CA 0.119 52.127 52.037 -0.050 0.000 0.790 16 A CB -0.428 18.410 19.000 -0.270 0.000 1.042 16 A HN 1.135 nan 8.150 nan 0.000 0.497 17 N N -0.642 118.141 118.700 0.138 0.000 2.449 17 N HA 0.091 4.833 4.740 0.003 0.000 0.191 17 N C -0.495 175.221 175.510 0.344 0.000 1.161 17 N CA 0.361 53.545 53.050 0.223 0.000 0.863 17 N CB -0.141 38.506 38.487 0.267 0.000 0.980 17 N HN 0.731 nan 8.380 nan 0.000 0.458 18 Y N -1.863 118.476 120.300 0.066 0.000 2.519 18 Y HA 0.454 5.006 4.550 0.004 0.000 0.336 18 Y C -1.260 174.649 175.900 0.016 0.000 1.089 18 Y CA -1.531 56.595 58.100 0.042 0.000 1.025 18 Y CB 1.119 39.507 38.460 -0.121 0.000 1.318 18 Y HN -0.233 nan 8.280 nan 0.000 0.452 19 R N 2.748 123.250 120.500 0.003 0.000 2.229 19 R HA 0.697 5.039 4.340 0.003 0.000 0.328 19 R C 0.186 176.501 176.300 0.025 0.000 1.009 19 R CA 0.389 56.444 56.100 -0.075 0.000 0.864 19 R CB 1.501 31.799 30.300 -0.005 0.000 1.085 19 R HN 1.075 nan 8.270 nan 0.000 0.453 20 A N 4.307 127.096 122.820 -0.051 0.000 1.903 20 A HA 0.169 4.491 4.320 0.003 0.000 0.213 20 A C 0.875 178.486 177.584 0.045 0.000 1.185 20 A CA 0.896 52.977 52.037 0.074 0.000 0.628 20 A CB -0.185 18.849 19.000 0.058 0.000 0.830 20 A HN 0.754 nan 8.150 nan 0.000 0.446 21 A N 0.391 123.213 122.820 0.004 0.000 2.425 21 A HA 0.517 4.839 4.320 0.003 0.000 0.242 21 A C 0.245 177.842 177.584 0.022 0.000 1.077 21 A CA -0.234 51.805 52.037 0.004 0.000 0.781 21 A CB 0.175 19.164 19.000 -0.018 0.000 1.020 21 A HN 0.394 nan 8.150 nan 0.000 0.494 22 R N 0.609 121.124 120.500 0.024 0.000 2.589 22 R HA 0.551 4.893 4.340 0.003 0.000 0.293 22 R C -1.188 175.133 176.300 0.035 0.000 0.963 22 R CA -0.441 55.682 56.100 0.038 0.000 0.905 22 R CB 1.385 31.713 30.300 0.047 0.000 1.144 22 R HN 0.677 nan 8.270 nan 0.000 0.459 23 I N 3.931 124.528 120.570 0.045 0.000 2.354 23 I HA 0.394 4.566 4.170 0.003 0.000 0.292 23 I C 0.209 176.363 176.117 0.063 0.000 0.989 23 I CA -0.504 60.823 61.300 0.046 0.000 1.188 23 I CB 1.321 39.347 38.000 0.044 0.000 1.342 23 I HN 0.302 nan 8.210 nan 0.000 0.457 24 I N 5.390 126.001 120.570 0.069 0.000 2.377 24 I HA 0.386 4.558 4.170 0.003 0.000 0.293 24 I C -0.683 175.491 176.117 0.095 0.000 0.987 24 I CA -0.437 60.925 61.300 0.103 0.000 1.185 24 I CB 1.435 39.520 38.000 0.142 0.000 1.341 24 I HN 0.515 nan 8.210 nan 0.000 0.455 25 C N 3.727 123.088 119.300 0.102 0.000 2.345 25 C HA 0.423 4.885 4.460 0.003 0.000 0.323 25 C C 0.563 175.620 174.990 0.112 0.000 1.276 25 C CA -0.591 58.482 59.018 0.091 0.000 1.543 25 C CB 1.169 28.954 27.740 0.074 0.000 2.211 25 C HN 0.695 nan 8.230 nan 0.000 0.493 26 T N 5.044 119.666 114.554 0.113 0.000 2.794 26 T HA 0.299 4.651 4.350 0.003 0.000 0.296 26 T C 0.220 174.993 174.700 0.123 0.000 0.949 26 T CA -0.054 62.127 62.100 0.134 0.000 1.101 26 T CB 0.063 69.011 68.868 0.133 0.000 0.905 26 T HN 0.371 nan 8.240 nan 0.000 0.516 27 I N 3.666 124.325 120.570 0.147 0.000 2.325 27 I HA 0.560 4.732 4.170 0.003 0.000 0.291 27 I C 0.904 177.141 176.117 0.200 0.000 1.019 27 I CA -0.140 61.246 61.300 0.143 0.000 1.302 27 I CB 0.436 38.510 38.000 0.123 0.000 1.401 27 I HN 0.783 nan 8.210 nan 0.000 0.485 28 G N 6.629 115.529 108.800 0.167 0.000 2.975 28 G HA2 0.522 4.484 3.960 0.003 0.000 0.291 28 G HA3 0.522 4.484 3.960 0.003 0.000 0.291 28 G C -2.451 172.560 174.900 0.185 0.000 1.334 28 G CA -0.639 44.583 45.100 0.203 0.000 0.843 28 G HN 0.264 nan 8.290 nan 0.000 0.548 29 P HA -0.127 nan 4.420 nan 0.000 0.218 29 P C 2.023 179.363 177.300 0.066 0.000 1.154 29 P CA 2.138 65.307 63.100 0.115 0.000 0.872 29 P CB 0.149 31.876 31.700 0.045 0.000 0.790 30 S N -1.779 113.945 115.700 0.040 0.000 2.447 30 S HA -0.060 4.411 4.470 0.003 0.000 0.233 30 S C 1.299 175.913 174.600 0.024 0.000 1.006 30 S CA 1.706 59.916 58.200 0.017 0.000 0.957 30 S CB -0.838 62.361 63.200 -0.002 0.000 0.773 30 S HN 0.371 nan 8.310 nan 0.000 0.507 31 T N -1.764 112.816 114.554 0.042 0.000 3.337 31 T HA 0.328 4.680 4.350 0.003 0.000 0.299 31 T C 0.791 175.511 174.700 0.033 0.000 0.998 31 T CA -0.452 61.671 62.100 0.038 0.000 0.948 31 T CB 0.277 69.172 68.868 0.046 0.000 1.170 31 T HN 0.178 nan 8.240 nan 0.000 0.508 32 Q N 2.022 121.838 119.800 0.026 0.000 2.302 32 Q HA 0.105 4.446 4.340 0.003 0.000 0.202 32 Q C 0.921 176.903 176.000 -0.030 0.000 0.936 32 Q CA 0.346 56.138 55.803 -0.018 0.000 0.886 32 Q CB 0.212 28.908 28.738 -0.070 0.000 0.986 32 Q HN 0.666 nan 8.270 nan 0.000 0.487 33 S N -0.125 115.568 115.700 -0.012 0.000 2.560 33 S HA 0.000 4.472 4.470 0.003 0.000 0.284 33 S C 1.321 175.917 174.600 -0.007 0.000 1.327 33 S CA 0.004 58.197 58.200 -0.012 0.000 1.055 33 S CB 1.381 64.579 63.200 -0.004 0.000 0.868 33 S HN 0.286 nan 8.310 nan 0.000 0.506 34 V N 0.372 120.281 119.914 -0.009 0.000 2.469 34 V HA -0.156 3.966 4.120 0.003 0.000 0.251 34 V C 2.155 178.251 176.094 0.003 0.000 1.064 34 V CA 2.403 64.701 62.300 -0.004 0.000 1.066 34 V CB -1.130 30.690 31.823 -0.006 0.000 0.667 34 V HN 0.932 nan 8.190 nan 0.000 0.461 35 E N 0.998 121.200 120.200 0.004 0.000 2.072 35 E HA 0.006 4.358 4.350 0.003 0.000 0.191 35 E C 2.270 178.877 176.600 0.012 0.000 0.985 35 E CA 1.789 58.193 56.400 0.008 0.000 0.801 35 E CB -0.754 28.950 29.700 0.006 0.000 0.750 35 E HN 0.740 nan 8.360 nan 0.000 0.452 36 A N 0.246 123.073 122.820 0.011 0.000 1.933 36 A HA -0.149 4.173 4.320 0.003 0.000 0.218 36 A C 2.234 179.831 177.584 0.021 0.000 1.175 36 A CA 1.271 53.318 52.037 0.016 0.000 0.628 36 A CB -0.653 18.356 19.000 0.015 0.000 0.814 36 A HN 0.300 nan 8.150 nan 0.000 0.444 37 L N -0.842 120.392 121.223 0.018 0.000 2.072 37 L HA -0.151 4.190 4.340 0.003 0.000 0.205 37 L C 2.566 179.449 176.870 0.022 0.000 1.079 37 L CA 1.317 56.169 54.840 0.021 0.000 0.752 37 L CB -0.402 41.666 42.059 0.015 0.000 0.906 37 L HN 0.337 nan 8.230 nan 0.000 0.436 38 K N 0.114 120.525 120.400 0.018 0.000 2.063 38 K HA -0.149 4.173 4.320 0.003 0.000 0.208 38 K C 2.103 178.717 176.600 0.025 0.000 1.048 38 K CA 1.427 57.725 56.287 0.020 0.000 0.928 38 K CB -0.497 32.013 32.500 0.016 0.000 0.713 38 K HN 0.414 nan 8.250 nan 0.000 0.442 39 G N 1.545 110.360 108.800 0.025 0.000 2.446 39 G HA2 -0.242 3.720 3.960 0.003 0.000 0.217 39 G HA3 -0.242 3.720 3.960 0.003 0.000 0.217 39 G C 1.436 176.358 174.900 0.036 0.000 1.168 39 G CA 0.524 45.642 45.100 0.030 0.000 0.771 39 G HN 0.065 nan 8.290 nan 0.000 0.551 40 L N 0.453 121.698 121.223 0.037 0.000 2.046 40 L HA 0.098 4.439 4.340 0.003 0.000 0.208 40 L C 2.812 179.707 176.870 0.042 0.000 1.077 40 L CA 1.031 55.896 54.840 0.042 0.000 0.747 40 L CB -0.557 41.528 42.059 0.043 0.000 0.896 40 L HN 0.221 nan 8.230 nan 0.000 0.432 41 I N -1.290 119.303 120.570 0.038 0.000 2.179 41 I HA -0.329 3.843 4.170 0.003 0.000 0.242 41 I C 2.437 178.579 176.117 0.042 0.000 1.088 41 I CA 1.170 62.494 61.300 0.040 0.000 1.357 41 I CB -0.210 37.811 38.000 0.035 0.000 1.051 41 I HN 0.349 nan 8.210 nan 0.000 0.409 42 Q N -0.209 119.614 119.800 0.037 0.000 2.224 42 Q HA -0.127 4.215 4.340 0.003 0.000 0.203 42 Q C 2.316 178.338 176.000 0.036 0.000 0.970 42 Q CA 1.407 57.232 55.803 0.036 0.000 0.865 42 Q CB 0.009 28.766 28.738 0.030 0.000 0.922 42 Q HN 0.415 nan 8.270 nan 0.000 0.445 43 S N -1.094 114.629 115.700 0.039 0.000 2.436 43 S HA 0.039 4.511 4.470 0.003 0.000 0.228 43 S C 1.167 175.792 174.600 0.041 0.000 1.014 43 S CA 0.957 59.181 58.200 0.039 0.000 0.950 43 S CB 0.502 63.730 63.200 0.047 0.000 0.784 43 S HN 0.620 nan 8.310 nan 0.000 0.504 44 G N 1.022 109.850 108.800 0.045 0.000 2.407 44 G HA2 -0.112 3.850 3.960 0.003 0.000 0.210 44 G HA3 -0.112 3.850 3.960 0.003 0.000 0.210 44 G C -0.095 174.836 174.900 0.052 0.000 1.015 44 G CA -0.358 44.771 45.100 0.049 0.000 0.807 44 G HN 0.364 nan 8.290 nan 0.000 0.539 45 M N 1.251 120.882 119.600 0.052 0.000 2.200 45 M HA 0.576 5.058 4.480 0.003 0.000 0.355 45 M C 0.859 177.192 176.300 0.056 0.000 1.283 45 M CA 0.424 55.757 55.300 0.055 0.000 1.124 45 M CB 1.031 33.663 32.600 0.054 0.000 1.625 45 M HN -0.048 nan 8.290 nan 0.000 0.463 46 S N 3.279 119.015 115.700 0.061 0.000 2.514 46 S HA 0.232 4.704 4.470 0.003 0.000 0.223 46 S C -0.166 174.469 174.600 0.059 0.000 1.046 46 S CA -0.260 57.976 58.200 0.060 0.000 0.914 46 S CB 0.582 63.820 63.200 0.064 0.000 0.807 46 S HN 0.649 nan 8.310 nan 0.000 0.497 47 V N 1.849 121.806 119.914 0.071 0.000 2.569 47 V HA 0.703 4.825 4.120 0.003 0.000 0.301 47 V C -0.625 175.516 176.094 0.079 0.000 1.044 47 V CA -1.169 61.177 62.300 0.077 0.000 0.874 47 V CB 1.303 33.203 31.823 0.128 0.000 1.002 47 V HN 0.257 nan 8.190 nan 0.000 0.424 48 A N 4.998 127.849 122.820 0.050 0.000 2.269 48 A HA 0.695 5.016 4.320 0.003 0.000 0.302 48 A C 0.109 177.720 177.584 0.046 0.000 1.266 48 A CA -0.403 51.668 52.037 0.057 0.000 0.894 48 A CB 0.278 19.305 19.000 0.044 0.000 1.147 48 A HN 0.856 nan 8.150 nan 0.000 0.537 49 R N 3.428 123.984 120.500 0.093 0.000 2.265 49 R HA 0.579 4.921 4.340 0.003 0.000 0.319 49 R C -0.957 175.419 176.300 0.126 0.000 1.006 49 R CA -0.321 55.835 56.100 0.094 0.000 0.880 49 R CB 0.600 31.043 30.300 0.238 0.000 1.077 49 R HN 0.774 nan 8.270 nan 0.000 0.454 50 M N 3.775 123.433 119.600 0.098 0.000 2.149 50 M HA 0.227 4.709 4.480 0.003 0.000 0.342 50 M C -0.348 176.039 176.300 0.144 0.000 1.068 50 M CA -0.786 54.597 55.300 0.138 0.000 0.991 50 M CB 1.577 34.252 32.600 0.125 0.000 1.596 50 M HN 0.396 nan 8.290 nan 0.000 0.439 51 N N 2.399 121.225 118.700 0.209 0.000 2.437 51 N HA 0.213 4.955 4.740 0.003 0.000 0.243 51 N C -0.404 175.254 175.510 0.247 0.000 1.041 51 N CA -0.171 53.040 53.050 0.269 0.000 0.940 51 N CB 0.428 39.122 38.487 0.345 0.000 1.133 51 N HN 0.495 nan 8.380 nan 0.000 0.506 52 F N 1.188 121.122 119.950 -0.028 0.000 2.802 52 F HA 0.078 4.606 4.527 0.003 0.000 0.300 52 F C 2.121 177.964 175.800 0.072 0.000 1.168 52 F CA 0.218 58.237 58.000 0.032 0.000 1.433 52 F CB -0.005 38.989 39.000 -0.009 0.000 1.115 52 F HN 0.455 nan 8.300 nan 0.000 0.582 53 S N -1.706 114.059 115.700 0.108 0.000 2.474 53 S HA -0.075 4.396 4.470 0.003 0.000 0.235 53 S C 0.234 174.623 174.600 -0.351 0.000 0.997 53 S CA 0.731 58.844 58.200 -0.146 0.000 0.949 53 S CB -0.457 62.559 63.200 -0.307 0.000 0.766 53 S HN 0.408 nan 8.310 nan 0.000 0.517 54 H N -1.275 117.880 119.070 0.141 0.000 2.797 54 H HA 0.598 5.156 4.556 0.003 0.000 0.372 54 H C 0.831 176.144 175.328 -0.026 0.000 1.168 54 H CA -0.158 55.919 56.048 0.047 0.000 1.163 54 H CB 1.199 30.982 29.762 0.035 0.000 1.778 54 H HN 0.196 nan 8.280 nan 0.000 0.551 55 G N 0.663 109.397 108.800 -0.111 0.000 2.552 55 G HA2 -0.056 3.906 3.960 0.003 0.000 0.265 55 G HA3 -0.056 3.906 3.960 0.003 0.000 0.265 55 G C -0.282 174.468 174.900 -0.250 0.000 1.234 55 G CA 0.054 44.904 45.100 -0.416 0.000 0.944 55 G HN 1.312 nan 8.290 nan 0.000 0.568 56 S N -3.488 112.030 115.700 -0.302 0.000 2.672 56 S HA 0.622 5.094 4.470 0.003 0.000 0.271 56 S C 0.580 175.106 174.600 -0.124 0.000 1.171 56 S CA 0.434 58.545 58.200 -0.148 0.000 0.817 56 S CB 1.064 64.204 63.200 -0.100 0.000 1.150 56 S HN 0.931 nan 8.310 nan 0.000 0.478 57 H N 0.274 119.169 119.070 -0.291 0.000 2.352 57 H HA -0.096 4.462 4.556 0.003 0.000 0.299 57 H C 1.974 177.163 175.328 -0.231 0.000 1.097 57 H CA 1.939 57.688 56.048 -0.500 0.000 1.311 57 H CB 0.091 29.497 29.762 -0.592 0.000 1.377 57 H HN 0.785 nan 8.280 nan 0.000 0.504 58 E N 0.383 120.600 120.200 0.028 0.000 2.077 58 E HA -0.213 4.139 4.350 0.003 0.000 0.193 58 E C 1.969 178.587 176.600 0.030 0.000 0.989 58 E CA 0.883 57.315 56.400 0.054 0.000 0.800 58 E CB -0.072 29.652 29.700 0.041 0.000 0.746 58 E HN 0.448 nan 8.360 nan 0.000 0.452 59 Y N 0.545 120.749 120.300 -0.159 0.000 2.163 59 Y HA -0.223 4.329 4.550 0.003 0.000 0.288 59 Y C 2.213 177.985 175.900 -0.213 0.000 1.136 59 Y CA 1.968 59.929 58.100 -0.231 0.000 1.147 59 Y CB -0.118 38.112 38.460 -0.383 0.000 0.987 59 Y HN 0.185 nan 8.280 nan 0.000 0.509 60 H N -0.783 118.286 119.070 -0.002 0.000 2.495 60 H HA -0.093 4.464 4.556 0.003 0.000 0.287 60 H C 1.992 177.386 175.328 0.110 0.000 1.033 60 H CA 1.391 57.435 56.048 -0.008 0.000 1.307 60 H CB -0.126 29.547 29.762 -0.148 0.000 1.401 60 H HN 0.404 nan 8.280 nan 0.000 0.555 61 Q N 0.789 120.744 119.800 0.257 0.000 2.079 61 Q HA -0.093 4.249 4.340 0.003 0.000 0.200 61 Q C 2.069 178.116 176.000 0.077 0.000 0.974 61 Q CA 1.995 57.955 55.803 0.262 0.000 0.840 61 Q CB -0.255 28.658 28.738 0.290 0.000 0.898 61 Q HN 0.275 nan 8.270 nan 0.000 0.430 62 T N -0.122 114.413 114.554 -0.032 0.000 2.665 62 T HA -0.187 4.165 4.350 0.003 0.000 0.268 62 T C 1.758 176.396 174.700 -0.103 0.000 1.035 62 T CA 1.914 63.952 62.100 -0.103 0.000 1.151 62 T CB -0.801 67.937 68.868 -0.217 0.000 0.862 62 T HN 0.410 nan 8.240 nan 0.000 0.438 63 T N 2.072 116.545 114.554 -0.136 0.000 2.665 63 T HA -0.061 4.291 4.350 0.003 0.000 0.268 63 T C 1.976 176.680 174.700 0.007 0.000 1.035 63 T CA 1.180 63.245 62.100 -0.058 0.000 1.151 63 T CB -0.527 68.346 68.868 0.009 0.000 0.862 63 T HN 0.326 nan 8.240 nan 0.000 0.438 64 I N 1.446 122.044 120.570 0.046 0.000 2.163 64 I HA -0.231 3.941 4.170 0.003 0.000 0.243 64 I C 2.350 178.468 176.117 0.002 0.000 1.085 64 I CA 1.110 62.430 61.300 0.033 0.000 1.347 64 I CB -0.361 37.666 38.000 0.045 0.000 1.044 64 I HN 0.196 nan 8.210 nan 0.000 0.408 65 N N 0.907 119.606 118.700 -0.001 0.000 2.142 65 N HA -0.136 4.605 4.740 0.003 0.000 0.186 65 N C 1.548 177.048 175.510 -0.017 0.000 1.023 65 N CA 1.196 54.239 53.050 -0.012 0.000 0.852 65 N CB -0.663 37.818 38.487 -0.010 0.000 0.998 65 N HN 0.311 nan 8.380 nan 0.000 0.424 66 N N 0.417 119.103 118.700 -0.022 0.000 2.244 66 N HA -0.054 4.688 4.740 0.003 0.000 0.183 66 N C 1.771 177.274 175.510 -0.012 0.000 1.016 66 N CA 0.366 53.403 53.050 -0.021 0.000 0.866 66 N CB -0.446 38.020 38.487 -0.034 0.000 0.980 66 N HN 0.040 nan 8.380 nan 0.000 0.430 67 V N 1.175 121.085 119.914 -0.007 0.000 2.270 67 V HA -0.179 3.943 4.120 0.003 0.000 0.245 67 V C 2.264 178.354 176.094 -0.008 0.000 1.043 67 V CA 1.520 63.819 62.300 -0.001 0.000 1.014 67 V CB -0.356 31.470 31.823 0.005 0.000 0.645 67 V HN 0.221 nan 8.190 nan 0.000 0.447 68 R N -0.407 120.083 120.500 -0.015 0.000 2.091 68 R HA -0.215 4.127 4.340 0.003 0.000 0.238 68 R C 2.438 178.727 176.300 -0.019 0.000 1.136 68 R CA 1.802 57.889 56.100 -0.023 0.000 0.959 68 R CB -0.332 29.950 30.300 -0.031 0.000 0.856 68 R HN 0.587 nan 8.270 nan 0.000 0.437 69 Q N 0.052 119.843 119.800 -0.015 0.000 2.083 69 Q HA -0.103 4.238 4.340 0.003 0.000 0.198 69 Q C 2.021 178.017 176.000 -0.007 0.000 0.969 69 Q CA 1.421 57.217 55.803 -0.012 0.000 0.838 69 Q CB -0.006 28.725 28.738 -0.012 0.000 0.900 69 Q HN 0.378 nan 8.270 nan 0.000 0.436 70 A N 0.810 123.628 122.820 -0.004 0.000 1.877 70 A HA -0.102 4.220 4.320 0.003 0.000 0.216 70 A C 2.264 179.851 177.584 0.005 0.000 1.186 70 A CA 1.670 53.708 52.037 0.002 0.000 0.620 70 A CB -0.937 18.066 19.000 0.005 0.000 0.822 70 A HN 0.529 nan 8.150 nan 0.000 0.443 71 A N -0.257 122.564 122.820 0.002 0.000 1.930 71 A HA 0.198 4.519 4.320 0.003 0.000 0.217 71 A C 2.473 180.057 177.584 -0.001 0.000 1.175 71 A CA 1.975 54.013 52.037 0.003 0.000 0.627 71 A CB -0.918 18.079 19.000 -0.003 0.000 0.815 71 A HN 1.015 nan 8.150 nan 0.000 0.443 72 A N -0.240 122.575 122.820 -0.008 0.000 1.898 72 A HA -0.155 4.167 4.320 0.003 0.000 0.216 72 A C 1.878 179.462 177.584 -0.001 0.000 1.181 72 A CA 1.619 53.650 52.037 -0.010 0.000 0.620 72 A CB -0.500 18.490 19.000 -0.016 0.000 0.819 72 A HN 0.599 nan 8.150 nan 0.000 0.442 73 E N -0.756 119.444 120.200 0.001 0.000 2.338 73 E HA -0.012 4.339 4.350 0.003 0.000 0.197 73 E C 0.990 177.596 176.600 0.010 0.000 1.007 73 E CA 0.529 56.932 56.400 0.004 0.000 0.849 73 E CB -0.074 29.628 29.700 0.004 0.000 0.774 73 E HN 0.595 nan 8.360 nan 0.000 0.506 74 L N -0.795 120.436 121.223 0.013 0.000 2.808 74 L HA 0.261 4.602 4.340 0.003 0.000 0.246 74 L C 0.876 177.763 176.870 0.027 0.000 1.153 74 L CA -0.127 54.726 54.840 0.021 0.000 0.956 74 L CB 0.621 42.694 42.059 0.023 0.000 1.270 74 L HN 0.115 nan 8.230 nan 0.000 0.528 75 G N 1.833 110.647 108.800 0.023 0.000 2.366 75 G HA2 -0.226 3.736 3.960 0.003 0.000 0.299 75 G HA3 -0.226 3.736 3.960 0.003 0.000 0.299 75 G C -0.013 174.911 174.900 0.039 0.000 1.020 75 G CA 0.596 45.713 45.100 0.030 0.000 1.026 75 G HN 0.310 nan 8.290 nan 0.000 0.512 76 V N -3.885 116.045 119.914 0.027 0.000 3.130 76 V HA 0.796 4.918 4.120 0.003 0.000 0.310 76 V C -0.401 175.699 176.094 0.009 0.000 1.158 76 V CA -1.965 60.354 62.300 0.032 0.000 1.029 76 V CB 2.294 34.144 31.823 0.044 0.000 1.057 76 V HN 0.138 nan 8.190 nan 0.000 0.436 77 N N 2.432 121.136 118.700 0.007 0.000 2.444 77 N HA 0.575 5.317 4.740 0.003 0.000 0.262 77 N C -1.285 174.224 175.510 -0.000 0.000 0.974 77 N CA -0.300 52.741 53.050 -0.014 0.000 0.933 77 N CB 1.790 40.259 38.487 -0.030 0.000 1.137 77 N HN 0.586 nan 8.380 nan 0.000 0.498 78 I N 1.562 122.128 120.570 -0.006 0.000 2.378 78 I HA 0.323 4.494 4.170 0.003 0.000 0.291 78 I C 0.688 176.801 176.117 -0.007 0.000 0.992 78 I CA -1.226 60.077 61.300 0.005 0.000 1.154 78 I CB 0.923 38.930 38.000 0.011 0.000 1.315 78 I HN 0.352 nan 8.210 nan 0.000 0.448 79 A N 7.669 130.490 122.820 0.001 0.000 2.462 79 A HA 0.522 4.844 4.320 0.003 0.000 0.243 79 A C -0.024 177.542 177.584 -0.029 0.000 1.076 79 A CA -0.000 52.028 52.037 -0.015 0.000 0.773 79 A CB 0.103 19.105 19.000 0.003 0.000 1.010 79 A HN 0.644 nan 8.150 nan 0.000 0.493 80 I N 1.529 122.063 120.570 -0.059 0.000 2.378 80 I HA 0.517 4.689 4.170 0.003 0.000 0.291 80 I C 0.451 176.471 176.117 -0.161 0.000 0.992 80 I CA -0.094 61.159 61.300 -0.078 0.000 1.154 80 I CB 1.857 39.823 38.000 -0.058 0.000 1.315 80 I HN 0.687 nan 8.210 nan 0.000 0.448 81 A N 7.291 129.966 122.820 -0.242 0.000 2.318 81 A HA 0.669 4.991 4.320 0.003 0.000 0.317 81 A C -1.012 176.329 177.584 -0.405 0.000 1.159 81 A CA -0.511 51.215 52.037 -0.518 0.000 0.799 81 A CB 1.186 19.529 19.000 -1.096 0.000 1.194 81 A HN 0.751 nan 8.150 nan 0.000 0.479 82 L N 2.821 123.812 121.223 -0.387 0.000 2.257 82 L HA 0.356 4.698 4.340 0.003 0.000 0.290 82 L C -0.656 176.052 176.870 -0.269 0.000 1.044 82 L CA -0.460 54.192 54.840 -0.313 0.000 0.810 82 L CB 0.766 42.576 42.059 -0.415 0.000 1.193 82 L HN 0.720 nan 8.230 nan 0.000 0.425 83 D N 4.160 124.512 120.400 -0.082 0.000 2.359 83 D HA 0.154 4.796 4.640 0.003 0.000 0.230 83 D C -0.106 176.247 176.300 0.088 0.000 1.118 83 D CA -0.221 53.833 54.000 0.089 0.000 0.844 83 D CB 1.348 42.287 40.800 0.232 0.000 1.059 83 D HN 0.608 nan 8.370 nan 0.000 0.493 84 T N 1.135 115.725 114.554 0.060 0.000 2.788 84 T HA 0.195 4.547 4.350 0.003 0.000 0.287 84 T C 1.431 176.217 174.700 0.144 0.000 1.007 84 T CA -0.396 61.741 62.100 0.062 0.000 1.005 84 T CB 1.635 70.529 68.868 0.042 0.000 1.012 84 T HN 0.305 nan 8.240 nan 0.000 0.530 85 K N 0.916 121.409 120.400 0.156 0.000 2.001 85 K HA 0.203 4.525 4.320 0.003 0.000 0.208 85 K C 1.454 178.173 176.600 0.198 0.000 1.048 85 K CA 0.968 57.352 56.287 0.162 0.000 0.932 85 K CB -1.066 31.516 32.500 0.137 0.000 0.715 85 K HN 1.028 nan 8.250 nan 0.000 0.437 86 G N 1.263 110.163 108.800 0.167 0.000 2.804 86 G HA2 -0.205 3.757 3.960 0.003 0.000 0.230 86 G HA3 -0.205 3.757 3.960 0.003 0.000 0.230 86 G C -2.640 172.328 174.900 0.114 0.000 1.386 86 G CA -0.526 44.685 45.100 0.185 0.000 0.875 86 G HN 0.100 nan 8.290 nan 0.000 0.557 87 P HA 0.264 nan 4.420 nan 0.000 0.256 87 P C -0.179 176.911 177.300 -0.349 0.000 1.688 87 P CA 0.599 63.643 63.100 -0.093 0.000 1.162 87 P CB -0.158 31.493 31.700 -0.082 0.000 1.870 88 E N 2.820 122.890 120.200 -0.217 0.000 2.336 88 E HA 0.635 4.987 4.350 0.003 0.000 0.267 88 E C -1.063 175.460 176.600 -0.127 0.000 0.906 88 E CA -1.207 55.023 56.400 -0.284 0.000 0.781 88 E CB 1.633 31.338 29.700 0.008 0.000 1.261 88 E HN 0.100 nan 8.360 nan 0.000 0.436 89 I N 1.287 121.785 120.570 -0.121 0.000 2.441 89 I HA 0.504 4.676 4.170 0.003 0.000 0.295 89 I C -0.004 176.133 176.117 0.034 0.000 0.994 89 I CA -1.065 60.214 61.300 -0.036 0.000 1.144 89 I CB 1.409 39.354 38.000 -0.091 0.000 1.314 89 I HN 0.340 nan 8.210 nan 0.000 0.445 90 R N 2.604 123.135 120.500 0.052 0.000 2.744 90 R HA 0.463 4.805 4.340 0.003 0.000 0.279 90 R C -0.437 175.915 176.300 0.087 0.000 0.977 90 R CA -0.695 55.458 56.100 0.089 0.000 0.906 90 R CB 2.399 32.752 30.300 0.088 0.000 1.197 90 R HN 0.814 nan 8.270 nan 0.000 0.463 91 T N -1.339 113.309 114.554 0.156 0.000 2.766 91 T HA 0.377 4.729 4.350 0.003 0.000 0.295 91 T C 0.931 175.727 174.700 0.160 0.000 1.024 91 T CA -0.171 62.045 62.100 0.194 0.000 1.018 91 T CB 1.029 70.080 68.868 0.305 0.000 1.002 91 T HN 0.565 nan 8.240 nan 0.000 0.532 92 G N -0.138 108.775 108.800 0.188 0.000 2.582 92 G HA2 0.495 4.457 3.960 0.003 0.000 0.232 92 G HA3 0.495 4.457 3.960 0.003 0.000 0.232 92 G C -0.429 174.338 174.900 -0.222 0.000 1.458 92 G CA -0.824 44.366 45.100 0.149 0.000 1.062 92 G HN 0.856 nan 8.290 nan 0.000 0.566 93 Q N -1.234 118.415 119.800 -0.251 0.000 2.180 93 Q HA 0.560 4.902 4.340 0.003 0.000 0.241 93 Q C -1.559 174.113 176.000 -0.546 0.000 0.970 93 Q CA -0.307 55.316 55.803 -0.300 0.000 0.919 93 Q CB 1.980 30.669 28.738 -0.082 0.000 1.222 93 Q HN 0.361 nan 8.270 nan 0.000 0.482 94 F N -0.243 119.735 119.950 0.047 0.000 2.551 94 F HA 0.298 4.827 4.527 0.003 0.000 0.316 94 F C -0.125 175.690 175.800 0.026 0.000 1.089 94 F CA -1.233 56.788 58.000 0.036 0.000 0.915 94 F CB 1.512 40.502 39.000 -0.017 0.000 1.186 94 F HN 0.247 nan 8.300 nan 0.000 0.456 95 V N 3.161 123.197 119.914 0.203 0.000 2.485 95 V HA 0.484 4.606 4.120 0.003 0.000 0.287 95 V C 0.718 176.876 176.094 0.107 0.000 1.022 95 V CA 1.083 63.455 62.300 0.120 0.000 1.067 95 V CB 0.277 32.155 31.823 0.092 0.000 0.967 95 V HN 1.249 nan 8.190 nan 0.000 0.479 96 G N 3.637 112.480 108.800 0.071 0.000 2.213 96 G HA2 0.019 3.980 3.960 0.003 0.000 0.236 96 G HA3 0.019 3.980 3.960 0.003 0.000 0.236 96 G C 1.611 176.536 174.900 0.042 0.000 0.991 96 G CA 0.634 45.761 45.100 0.045 0.000 0.629 96 G HN 2.539 nan 8.290 nan 0.000 0.517 97 G N -0.568 108.282 108.800 0.082 0.000 2.213 97 G HA2 0.259 4.221 3.960 0.003 0.000 0.226 97 G HA3 0.259 4.221 3.960 0.003 0.000 0.226 97 G C -0.050 174.899 174.900 0.081 0.000 0.992 97 G CA 1.115 46.264 45.100 0.081 0.000 0.632 97 G HN 2.300 nan 8.290 nan 0.000 0.511 98 D N -1.089 119.323 120.400 0.020 0.000 2.671 98 D HA 0.774 5.416 4.640 0.003 0.000 0.273 98 D C -0.426 175.681 176.300 -0.323 0.000 1.264 98 D CA 0.148 54.024 54.000 -0.205 0.000 0.788 98 D CB 0.864 41.544 40.800 -0.201 0.000 1.324 98 D HN 1.318 nan 8.370 nan 0.000 0.424 99 A N 0.057 122.503 122.820 -0.623 0.000 2.393 99 A HA 0.623 4.945 4.320 0.003 0.000 0.306 99 A C -1.059 176.308 177.584 -0.361 0.000 1.050 99 A CA -0.833 50.924 52.037 -0.468 0.000 0.724 99 A CB 1.795 20.416 19.000 -0.631 0.000 1.248 99 A HN 0.512 nan 8.150 nan 0.000 0.424 100 V N 4.582 124.371 119.914 -0.207 0.000 2.322 100 V HA 0.210 4.332 4.120 0.003 0.000 0.258 100 V C -0.223 175.802 176.094 -0.116 0.000 1.074 100 V CA -0.258 61.945 62.300 -0.162 0.000 0.909 100 V CB 0.396 32.154 31.823 -0.108 0.000 1.090 100 V HN 0.812 nan 8.190 nan 0.000 0.486 101 M N 3.931 123.455 119.600 -0.126 0.000 2.120 101 M HA 0.414 4.896 4.480 0.003 0.000 0.354 101 M C 0.091 176.374 176.300 -0.028 0.000 1.287 101 M CA 0.005 55.270 55.300 -0.058 0.000 1.103 101 M CB 0.203 32.775 32.600 -0.047 0.000 1.623 101 M HN 0.538 nan 8.290 nan 0.000 0.471 102 E N 1.928 122.120 120.200 -0.012 0.000 2.156 102 E HA 0.296 4.648 4.350 0.003 0.000 0.279 102 E C -0.245 176.353 176.600 -0.003 0.000 0.965 102 E CA -0.640 55.755 56.400 -0.009 0.000 0.789 102 E CB 1.673 31.368 29.700 -0.009 0.000 1.098 102 E HN 0.420 nan 8.360 nan 0.000 0.397 103 R N 2.116 122.612 120.500 -0.005 0.000 2.500 103 R HA -0.094 4.247 4.340 0.003 0.000 0.281 103 R C 0.810 177.106 176.300 -0.007 0.000 0.953 103 R CA 1.630 57.726 56.100 -0.007 0.000 1.108 103 R CB -0.149 30.145 30.300 -0.010 0.000 0.901 103 R HN 0.866 nan 8.270 nan 0.000 0.410 104 G N 1.917 110.712 108.800 -0.008 0.000 2.225 104 G HA2 -0.324 3.638 3.960 0.003 0.000 0.254 104 G HA3 -0.324 3.638 3.960 0.003 0.000 0.254 104 G C 0.133 175.027 174.900 -0.011 0.000 0.988 104 G CA 0.100 45.194 45.100 -0.010 0.000 0.625 104 G HN 0.965 nan 8.290 nan 0.000 0.527 105 A N 0.081 122.897 122.820 -0.008 0.000 2.332 105 A HA 0.677 4.998 4.320 0.003 0.000 0.258 105 A C 0.591 178.159 177.584 -0.027 0.000 1.087 105 A CA 1.132 53.165 52.037 -0.006 0.000 0.802 105 A CB 0.434 19.439 19.000 0.009 0.000 1.042 105 A HN 0.739 nan 8.150 nan 0.000 0.489 106 T N 1.234 115.763 114.554 -0.041 0.000 2.767 106 T HA 0.481 4.833 4.350 0.003 0.000 0.288 106 T C 0.090 174.714 174.700 -0.127 0.000 0.963 106 T CA -0.080 61.948 62.100 -0.120 0.000 1.019 106 T CB -0.130 68.656 68.868 -0.137 0.000 0.923 106 T HN 1.033 nan 8.240 nan 0.000 0.468 107 C N 2.834 122.019 119.300 -0.193 0.000 2.771 107 C HA 0.868 5.329 4.460 0.003 0.000 0.333 107 C C -1.357 173.382 174.990 -0.418 0.000 1.267 107 C CA -1.292 57.653 59.018 -0.121 0.000 1.721 107 C CB 0.256 28.059 27.740 0.105 0.000 2.222 107 C HN 0.798 nan 8.230 nan 0.000 0.485 108 Y N 0.719 120.967 120.300 -0.086 0.000 2.350 108 Y HA 0.574 5.126 4.550 0.003 0.000 0.338 108 Y C 0.358 176.043 175.900 -0.358 0.000 0.961 108 Y CA -0.819 57.172 58.100 -0.182 0.000 1.100 108 Y CB 1.871 40.232 38.460 -0.165 0.000 1.179 108 Y HN 0.793 nan 8.280 nan 0.000 0.454 109 V N 0.221 119.971 119.914 -0.273 0.000 2.427 109 V HA 0.800 4.922 4.120 0.003 0.000 0.286 109 V C -0.294 175.658 176.094 -0.235 0.000 1.034 109 V CA -0.293 61.743 62.300 -0.439 0.000 0.893 109 V CB 1.391 32.938 31.823 -0.459 0.000 0.982 109 V HN 0.794 nan 8.190 nan 0.000 0.452 110 T N 2.308 116.728 114.554 -0.225 0.000 2.907 110 T HA 0.570 4.922 4.350 0.003 0.000 0.292 110 T C 0.845 175.538 174.700 -0.011 0.000 1.043 110 T CA 0.297 62.331 62.100 -0.110 0.000 1.003 110 T CB 1.900 70.652 68.868 -0.195 0.000 1.084 110 T HN 1.126 nan 8.240 nan 0.000 0.483 111 T N -0.224 114.354 114.554 0.040 0.000 3.069 111 T HA 0.209 4.561 4.350 0.003 0.000 0.252 111 T C 0.450 175.336 174.700 0.310 0.000 1.053 111 T CA -0.286 61.865 62.100 0.085 0.000 0.964 111 T CB -0.057 68.810 68.868 -0.002 0.000 1.005 111 T HN 0.522 nan 8.240 nan 0.000 0.532 112 D N 4.004 124.572 120.400 0.280 0.000 2.389 112 D HA 0.093 4.735 4.640 0.003 0.000 0.263 112 D C -1.385 175.097 176.300 0.302 0.000 1.255 112 D CA -2.049 52.120 54.000 0.282 0.000 0.914 112 D CB 1.580 42.562 40.800 0.304 0.000 1.116 112 D HN 0.124 nan 8.370 nan 0.000 0.502 113 P HA 0.018 nan 4.420 nan 0.000 0.242 113 P C 0.731 177.840 177.300 -0.319 0.000 1.197 113 P CA 0.195 63.076 63.100 -0.365 0.000 0.765 113 P CB 0.160 31.746 31.700 -0.189 0.000 0.936 114 A N -1.116 121.621 122.820 -0.138 0.000 2.172 114 A HA -0.024 4.297 4.320 0.003 0.000 0.216 114 A C 1.376 178.706 177.584 -0.423 0.000 1.154 114 A CA 0.798 52.676 52.037 -0.266 0.000 0.701 114 A CB -1.370 17.457 19.000 -0.287 0.000 0.789 114 A HN 0.138 nan 8.150 nan 0.000 0.465 115 F N -1.469 118.382 119.950 -0.165 0.000 2.678 115 F HA 0.328 4.857 4.527 0.003 0.000 0.305 115 F C 2.221 177.938 175.800 -0.139 0.000 1.090 115 F CA 0.202 58.151 58.000 -0.085 0.000 1.272 115 F CB 0.111 39.132 39.000 0.035 0.000 1.060 115 F HN 0.207 nan 8.300 nan 0.000 0.576 116 A N -0.410 122.240 122.820 -0.285 0.000 2.024 116 A HA -0.163 4.158 4.320 0.003 0.000 0.220 116 A C 1.216 178.721 177.584 -0.133 0.000 1.164 116 A CA 1.973 53.806 52.037 -0.340 0.000 0.643 116 A CB -0.348 18.262 19.000 -0.650 0.000 0.806 116 A HN 0.208 nan 8.150 nan 0.000 0.451 117 D N -1.461 118.865 120.400 -0.125 0.000 2.650 117 D HA 0.164 4.806 4.640 0.003 0.000 0.265 117 D C 0.181 176.448 176.300 -0.055 0.000 1.339 117 D CA 0.192 54.141 54.000 -0.086 0.000 0.816 117 D CB 0.221 40.966 40.800 -0.092 0.000 1.091 117 D HN 0.775 nan 8.370 nan 0.000 0.483 118 K N -0.821 119.567 120.400 -0.020 0.000 3.147 118 K HA 0.356 4.678 4.320 0.003 0.000 0.190 118 K C 0.482 177.169 176.600 0.146 0.000 1.094 118 K CA -0.691 55.617 56.287 0.035 0.000 1.024 118 K CB 0.484 32.971 32.500 -0.021 0.000 0.700 118 K HN -0.082 nan 8.250 nan 0.000 0.424 119 G N 1.033 109.900 108.800 0.111 0.000 2.483 119 G HA2 0.398 4.360 3.960 0.003 0.000 0.248 119 G HA3 0.398 4.360 3.960 0.003 0.000 0.248 119 G C -0.094 175.019 174.900 0.354 0.000 1.248 119 G CA 0.215 45.439 45.100 0.207 0.000 0.838 119 G HN 0.374 nan 8.290 nan 0.000 0.566 120 T N -1.900 112.924 114.554 0.450 0.000 2.716 120 T HA 0.431 4.782 4.350 0.003 0.000 0.286 120 T C 1.214 176.152 174.700 0.396 0.000 1.052 120 T CA -0.439 61.890 62.100 0.381 0.000 1.024 120 T CB 1.648 70.664 68.868 0.247 0.000 1.349 120 T HN 0.519 nan 8.240 nan 0.000 0.525 121 K N 0.029 120.560 120.400 0.218 0.000 2.362 121 K HA -0.012 4.310 4.320 0.003 0.000 0.200 121 K C 0.939 177.684 176.600 0.242 0.000 1.046 121 K CA 1.348 57.733 56.287 0.164 0.000 0.952 121 K CB -0.135 32.398 32.500 0.056 0.000 0.753 121 K HN 0.457 nan 8.250 nan 0.000 0.466 122 D N 0.675 121.226 120.400 0.251 0.000 2.259 122 D HA 0.009 4.651 4.640 0.003 0.000 0.216 122 D C 0.080 176.563 176.300 0.305 0.000 0.961 122 D CA 0.811 54.959 54.000 0.248 0.000 0.878 122 D CB 0.438 41.358 40.800 0.200 0.000 1.009 122 D HN 0.159 nan 8.370 nan 0.000 0.490 123 K N 0.188 120.769 120.400 0.301 0.000 2.553 123 K HA 0.331 4.652 4.320 0.003 0.000 0.250 123 K C -1.748 175.036 176.600 0.307 0.000 0.953 123 K CA -0.534 55.864 56.287 0.185 0.000 0.800 123 K CB 1.462 33.954 32.500 -0.014 0.000 1.243 123 K HN -0.104 nan 8.250 nan 0.000 0.435 124 F N 0.978 121.000 119.950 0.120 0.000 2.662 124 F HA 0.486 5.015 4.527 0.003 0.000 0.312 124 F C -1.700 174.178 175.800 0.130 0.000 1.113 124 F CA -1.344 56.739 58.000 0.139 0.000 0.951 124 F CB 0.588 39.715 39.000 0.212 0.000 1.344 124 F HN 0.405 nan 8.300 nan 0.000 0.462 125 Y N 2.658 123.052 120.300 0.157 0.000 2.304 125 Y HA 0.722 5.274 4.550 0.003 0.000 0.328 125 Y C -0.958 175.019 175.900 0.128 0.000 1.123 125 Y CA -1.157 56.990 58.100 0.078 0.000 1.218 125 Y CB 0.863 39.390 38.460 0.111 0.000 1.207 125 Y HN 0.609 nan 8.280 nan 0.000 0.495 126 I N 5.885 126.167 120.570 -0.479 0.000 2.465 126 I HA 0.182 4.354 4.170 0.003 0.000 0.291 126 I C -0.098 175.501 176.117 -0.864 0.000 1.014 126 I CA -0.716 60.304 61.300 -0.466 0.000 1.093 126 I CB 1.908 39.822 38.000 -0.144 0.000 1.267 126 I HN 0.712 nan 8.210 nan 0.000 0.431 127 D N 4.168 124.196 120.400 -0.621 0.000 2.349 127 D HA -0.171 4.471 4.640 0.003 0.000 0.224 127 D C 0.264 176.520 176.300 -0.072 0.000 1.029 127 D CA 0.236 53.992 54.000 -0.407 0.000 0.879 127 D CB -0.087 40.695 40.800 -0.029 0.000 0.906 127 D HN 0.347 nan 8.370 nan 0.000 0.528 128 Y N 2.269 122.468 120.300 -0.169 0.000 2.613 128 Y HA 0.140 4.692 4.550 0.003 0.000 0.354 128 Y C 1.198 177.057 175.900 -0.067 0.000 1.063 128 Y CA -0.476 57.572 58.100 -0.086 0.000 1.384 128 Y CB 0.573 38.992 38.460 -0.069 0.000 1.199 128 Y HN -0.187 nan 8.280 nan 0.000 0.517 129 Q N 2.967 122.557 119.800 -0.349 0.000 2.297 129 Q HA -0.239 4.103 4.340 0.003 0.000 0.208 129 Q C 1.128 176.929 176.000 -0.332 0.000 0.981 129 Q CA 1.255 56.902 55.803 -0.259 0.000 0.876 129 Q CB -0.113 28.524 28.738 -0.168 0.000 0.921 129 Q HN 0.763 nan 8.270 nan 0.000 0.446 130 N N 0.151 118.445 118.700 -0.677 0.000 2.322 130 N HA -0.035 4.706 4.740 0.003 0.000 0.194 130 N C 1.446 176.882 175.510 -0.122 0.000 1.126 130 N CA -0.183 52.617 53.050 -0.417 0.000 0.845 130 N CB 0.269 38.483 38.487 -0.455 0.000 0.976 130 N HN 0.069 nan 8.380 nan 0.000 0.475 131 L N 1.038 122.256 121.223 -0.010 0.000 2.051 131 L HA -0.209 4.133 4.340 0.003 0.000 0.214 131 L C 2.016 178.962 176.870 0.125 0.000 1.076 131 L CA 1.808 56.764 54.840 0.194 0.000 0.758 131 L CB -0.724 41.420 42.059 0.141 0.000 0.890 131 L HN 0.052 nan 8.230 nan 0.000 0.433 132 S N -1.183 114.568 115.700 0.085 0.000 2.428 132 S HA -0.095 4.376 4.470 0.003 0.000 0.230 132 S C 1.771 176.451 174.600 0.132 0.000 1.014 132 S CA 0.815 59.104 58.200 0.148 0.000 0.957 132 S CB -0.186 63.091 63.200 0.128 0.000 0.784 132 S HN 0.448 nan 8.310 nan 0.000 0.499 133 K N 0.451 120.886 120.400 0.059 0.000 2.486 133 K HA 0.160 4.482 4.320 0.003 0.000 0.194 133 K C 1.182 177.823 176.600 0.069 0.000 1.033 133 K CA 0.374 56.681 56.287 0.035 0.000 1.004 133 K CB 0.186 32.688 32.500 0.003 0.000 0.798 133 K HN 0.154 nan 8.250 nan 0.000 0.495 134 V N 0.771 120.750 119.914 0.107 0.000 3.635 134 V HA 0.015 4.136 4.120 0.003 0.000 0.266 134 V C 0.121 176.265 176.094 0.084 0.000 1.316 134 V CA 0.060 62.425 62.300 0.108 0.000 1.060 134 V CB 1.355 33.281 31.823 0.172 0.000 0.820 134 V HN 0.018 nan 8.190 nan 0.000 0.447 135 V N -0.982 118.988 119.914 0.093 0.000 2.715 135 V HA 0.725 4.846 4.120 0.003 0.000 0.310 135 V C -0.545 175.586 176.094 0.062 0.000 1.054 135 V CA -0.958 61.373 62.300 0.052 0.000 0.928 135 V CB 1.935 33.767 31.823 0.016 0.000 1.007 135 V HN 0.254 nan 8.190 nan 0.000 0.437 136 R N 2.377 122.881 120.500 0.005 0.000 2.873 136 R HA 0.651 4.992 4.340 0.003 0.000 0.264 136 R C -2.828 173.409 176.300 -0.105 0.000 1.026 136 R CA -2.103 53.998 56.100 0.001 0.000 1.002 136 R CB 1.632 31.939 30.300 0.010 0.000 1.174 136 R HN 0.509 nan 8.270 nan 0.000 0.488 137 P HA -0.033 nan 4.420 nan 0.000 0.264 137 P C 0.435 177.652 177.300 -0.139 0.000 1.183 137 P CA 1.276 64.290 63.100 -0.144 0.000 0.763 137 P CB 0.580 32.219 31.700 -0.101 0.000 0.807 138 G N 2.190 110.881 108.800 -0.182 0.000 2.284 138 G HA2 -0.239 3.723 3.960 0.003 0.000 0.230 138 G HA3 -0.239 3.723 3.960 0.003 0.000 0.230 138 G C 0.338 174.992 174.900 -0.409 0.000 1.021 138 G CA -0.266 44.688 45.100 -0.244 0.000 0.619 138 G HN 0.592 nan 8.290 nan 0.000 0.510 139 N N 0.002 118.517 118.700 -0.308 0.000 2.381 139 N HA 0.432 5.174 4.740 0.003 0.000 0.241 139 N C -0.648 174.633 175.510 -0.382 0.000 1.279 139 N CA 0.137 52.998 53.050 -0.315 0.000 0.896 139 N CB 0.253 38.663 38.487 -0.128 0.000 1.118 139 N HN 0.242 nan 8.380 nan 0.000 0.438 140 Y N 0.744 121.003 120.300 -0.069 0.000 2.361 140 Y HA 0.453 5.005 4.550 0.003 0.000 0.332 140 Y C 0.189 175.996 175.900 -0.155 0.000 1.101 140 Y CA -0.620 57.358 58.100 -0.204 0.000 1.137 140 Y CB 0.884 39.085 38.460 -0.432 0.000 1.207 140 Y HN 0.235 nan 8.280 nan 0.000 0.463 141 I N 3.871 124.437 120.570 -0.007 0.000 2.362 141 I HA 0.268 4.440 4.170 0.003 0.000 0.289 141 I C -1.237 174.860 176.117 -0.034 0.000 0.994 141 I CA -0.884 60.446 61.300 0.049 0.000 1.158 141 I CB 0.867 38.903 38.000 0.059 0.000 1.315 141 I HN 0.455 nan 8.210 nan 0.000 0.451 142 Y N 6.504 126.856 120.300 0.087 0.000 2.320 142 Y HA 0.534 5.085 4.550 0.003 0.000 0.334 142 Y C 0.175 176.125 175.900 0.084 0.000 1.055 142 Y CA -0.672 57.466 58.100 0.064 0.000 1.143 142 Y CB 1.062 39.549 38.460 0.044 0.000 1.193 142 Y HN 0.245 nan 8.280 nan 0.000 0.477 143 I N 2.585 123.280 120.570 0.208 0.000 2.545 143 I HA 0.212 4.384 4.170 0.003 0.000 0.292 143 I C -0.527 175.689 176.117 0.165 0.000 1.040 143 I CA -0.918 60.498 61.300 0.193 0.000 1.068 143 I CB 1.782 39.898 38.000 0.193 0.000 1.251 143 I HN 0.663 nan 8.210 nan 0.000 0.424 144 D N 4.662 125.164 120.400 0.170 0.000 3.026 144 D HA -0.185 4.457 4.640 0.003 0.000 0.248 144 D C -0.051 176.316 176.300 0.112 0.000 1.100 144 D CA 0.713 54.808 54.000 0.159 0.000 0.855 144 D CB -0.698 40.224 40.800 0.203 0.000 1.011 144 D HN 0.742 nan 8.370 nan 0.000 0.423 145 D N 0.385 120.854 120.400 0.116 0.000 2.751 145 D HA -0.166 4.476 4.640 0.003 0.000 0.233 145 D C 1.277 177.616 176.300 0.066 0.000 1.149 145 D CA 2.403 56.452 54.000 0.081 0.000 0.682 145 D CB -1.432 39.405 40.800 0.060 0.000 1.068 145 D HN 1.234 nan 8.370 nan 0.000 0.429 146 G N -0.874 107.994 108.800 0.113 0.000 2.153 146 G HA2 -0.387 3.575 3.960 0.003 0.000 0.252 146 G HA3 -0.387 3.575 3.960 0.003 0.000 0.252 146 G C 1.248 176.193 174.900 0.076 0.000 0.994 146 G CA 0.520 45.724 45.100 0.173 0.000 0.698 146 G HN 0.547 nan 8.290 nan 0.000 0.521 147 I N -0.919 119.638 120.570 -0.022 0.000 2.233 147 I HA 0.102 4.274 4.170 0.003 0.000 0.243 147 I C 1.513 177.517 176.117 -0.189 0.000 1.093 147 I CA 0.703 61.896 61.300 -0.180 0.000 1.380 147 I CB -0.075 37.677 38.000 -0.413 0.000 1.067 147 I HN 0.302 nan 8.210 nan 0.000 0.413 148 L N 1.081 122.246 121.223 -0.096 0.000 2.325 148 L HA 0.508 4.850 4.340 0.003 0.000 0.279 148 L C -0.656 176.195 176.870 -0.032 0.000 1.054 148 L CA -0.011 54.815 54.840 -0.024 0.000 0.804 148 L CB 1.119 43.233 42.059 0.091 0.000 1.200 148 L HN -0.058 nan 8.230 nan 0.000 0.436 149 I N 5.590 126.099 120.570 -0.102 0.000 2.436 149 I HA 0.361 4.533 4.170 0.003 0.000 0.289 149 I C -0.955 175.101 176.117 -0.101 0.000 1.010 149 I CA -0.519 60.653 61.300 -0.213 0.000 1.098 149 I CB 1.750 39.475 38.000 -0.459 0.000 1.266 149 I HN 0.495 nan 8.210 nan 0.000 0.434 150 L N 6.045 127.242 121.223 -0.044 0.000 2.307 150 L HA 0.481 4.823 4.340 0.003 0.000 0.284 150 L C -0.168 176.734 176.870 0.053 0.000 1.023 150 L CA -0.554 54.295 54.840 0.014 0.000 0.810 150 L CB 1.474 43.559 42.059 0.044 0.000 1.231 150 L HN 0.563 nan 8.230 nan 0.000 0.423 151 Q N 1.927 121.766 119.800 0.064 0.000 2.278 151 Q HA 0.352 4.693 4.340 0.003 0.000 0.257 151 Q C -0.968 174.990 176.000 -0.071 0.000 0.928 151 Q CA -0.701 55.127 55.803 0.042 0.000 0.932 151 Q CB 1.952 30.732 28.738 0.070 0.000 1.221 151 Q HN 0.454 nan 8.270 nan 0.000 0.434 152 V N 5.106 124.946 119.914 -0.124 0.000 2.479 152 V HA -0.059 4.063 4.120 0.003 0.000 0.281 152 V C 0.880 176.875 176.094 -0.164 0.000 1.031 152 V CA 0.199 62.403 62.300 -0.159 0.000 1.038 152 V CB 1.144 32.857 31.823 -0.183 0.000 0.981 152 V HN 0.880 nan 8.190 nan 0.000 0.478 153 Q N 2.823 122.525 119.800 -0.163 0.000 2.200 153 Q HA 0.167 4.508 4.340 0.003 0.000 0.197 153 Q C 0.746 176.666 176.000 -0.133 0.000 0.953 153 Q CA 0.991 56.714 55.803 -0.134 0.000 0.851 153 Q CB 0.735 29.398 28.738 -0.124 0.000 0.938 153 Q HN 0.948 nan 8.270 nan 0.000 0.488 154 S N -0.876 114.725 115.700 -0.166 0.000 2.615 154 S HA 0.320 4.792 4.470 0.003 0.000 0.268 154 S C -1.061 173.417 174.600 -0.202 0.000 1.146 154 S CA -0.983 57.129 58.200 -0.147 0.000 0.818 154 S CB 0.952 64.129 63.200 -0.038 0.000 1.111 154 S HN 0.183 nan 8.310 nan 0.000 0.465 155 H N 1.465 120.531 119.070 -0.006 0.000 2.723 155 H HA 0.344 4.902 4.556 0.003 0.000 0.294 155 H C 0.758 176.099 175.328 0.021 0.000 1.079 155 H CA -0.265 55.785 56.048 0.003 0.000 1.411 155 H CB 1.071 30.830 29.762 -0.004 0.000 1.439 155 H HN 0.655 nan 8.280 nan 0.000 0.474 156 E N 2.317 122.596 120.200 0.132 0.000 2.046 156 E HA -0.096 4.256 4.350 0.003 0.000 0.190 156 E C 0.246 176.890 176.600 0.073 0.000 0.982 156 E CA 1.302 57.769 56.400 0.113 0.000 0.800 156 E CB 0.436 30.222 29.700 0.144 0.000 0.756 156 E HN 0.801 nan 8.360 nan 0.000 0.449 157 D N -2.505 117.937 120.400 0.069 0.000 3.009 157 D HA 0.020 4.662 4.640 0.003 0.000 0.318 157 D C 0.569 176.896 176.300 0.044 0.000 1.273 157 D CA -0.561 53.464 54.000 0.041 0.000 1.001 157 D CB 0.021 40.830 40.800 0.014 0.000 1.411 157 D HN -0.150 nan 8.370 nan 0.000 0.577 158 E N -1.224 118.983 120.200 0.012 0.000 2.409 158 E HA -0.145 4.206 4.350 0.003 0.000 0.198 158 E C 0.922 177.531 176.600 0.015 0.000 1.024 158 E CA 1.108 57.505 56.400 -0.005 0.000 0.861 158 E CB 0.112 29.801 29.700 -0.018 0.000 0.788 158 E HN 0.386 nan 8.360 nan 0.000 0.521 159 Q N -0.629 119.186 119.800 0.024 0.000 2.164 159 Q HA 0.131 4.473 4.340 0.003 0.000 0.226 159 Q C -0.670 175.338 176.000 0.012 0.000 0.813 159 Q CA 0.226 56.042 55.803 0.023 0.000 0.978 159 Q CB 1.873 30.629 28.738 0.029 0.000 1.149 159 Q HN 0.026 nan 8.270 nan 0.000 0.489 160 T N 0.782 115.350 114.554 0.024 0.000 2.971 160 T HA 0.520 4.872 4.350 0.003 0.000 0.304 160 T C -0.802 173.927 174.700 0.050 0.000 1.038 160 T CA -0.492 61.611 62.100 0.005 0.000 1.007 160 T CB 1.617 70.468 68.868 -0.029 0.000 1.055 160 T HN -0.002 nan 8.240 nan 0.000 0.451 161 L N 2.098 123.325 121.223 0.007 0.000 2.322 161 L HA 0.536 4.878 4.340 0.003 0.000 0.281 161 L C 0.435 177.268 176.870 -0.061 0.000 1.014 161 L CA -0.850 53.961 54.840 -0.048 0.000 0.815 161 L CB 1.752 43.740 42.059 -0.118 0.000 1.247 161 L HN 0.621 nan 8.230 nan 0.000 0.421 162 E N 2.250 122.387 120.200 -0.106 0.000 2.194 162 E HA 0.347 4.699 4.350 0.003 0.000 0.284 162 E C -1.362 175.062 176.600 -0.294 0.000 1.035 162 E CA -0.419 55.781 56.400 -0.333 0.000 0.836 162 E CB 1.016 30.587 29.700 -0.215 0.000 1.070 162 E HN 0.614 nan 8.360 nan 0.000 0.401 163 C N 2.624 121.720 119.300 -0.339 0.000 2.848 163 C HA 0.559 5.021 4.460 0.003 0.000 0.317 163 C C -0.180 174.704 174.990 -0.177 0.000 1.260 163 C CA -0.648 58.247 59.018 -0.205 0.000 1.656 163 C CB 1.963 29.615 27.740 -0.146 0.000 2.174 163 C HN 0.679 nan 8.230 nan 0.000 0.479 164 T N 1.264 115.759 114.554 -0.099 0.000 2.823 164 T HA 0.422 4.774 4.350 0.003 0.000 0.279 164 T C -0.404 174.281 174.700 -0.025 0.000 0.998 164 T CA -0.264 61.798 62.100 -0.063 0.000 0.994 164 T CB 1.235 70.077 68.868 -0.044 0.000 0.960 164 T HN 0.433 nan 8.240 nan 0.000 0.448 165 V N 4.477 124.383 119.914 -0.014 0.000 2.387 165 V HA 0.101 4.223 4.120 0.003 0.000 0.260 165 V C 1.962 178.052 176.094 -0.007 0.000 1.054 165 V CA 0.068 62.370 62.300 0.004 0.000 0.967 165 V CB 0.024 31.856 31.823 0.015 0.000 1.036 165 V HN 1.189 nan 8.190 nan 0.000 0.481 166 T N 1.809 116.354 114.554 -0.016 0.000 2.995 166 T HA -0.043 4.309 4.350 0.003 0.000 0.269 166 T C 0.583 175.260 174.700 -0.038 0.000 1.091 166 T CA 0.915 62.996 62.100 -0.031 0.000 1.128 166 T CB -0.328 68.500 68.868 -0.067 0.000 0.891 166 T HN 0.806 nan 8.240 nan 0.000 0.492 167 N N -0.747 117.934 118.700 -0.032 0.000 2.484 167 N HA 0.405 5.147 4.740 0.003 0.000 0.269 167 N C -1.744 173.768 175.510 0.002 0.000 1.237 167 N CA -0.870 52.166 53.050 -0.025 0.000 0.838 167 N CB 1.643 40.102 38.487 -0.047 0.000 1.593 167 N HN -0.083 nan 8.380 nan 0.000 0.485 168 S N 0.803 116.507 115.700 0.008 0.000 2.481 168 S HA 0.228 4.700 4.470 0.003 0.000 0.276 168 S C -0.914 173.737 174.600 0.085 0.000 1.247 168 S CA -0.026 58.187 58.200 0.022 0.000 1.053 168 S CB -0.439 62.762 63.200 0.001 0.000 0.925 168 S HN 0.668 nan 8.310 nan 0.000 0.491 169 H N 0.964 119.994 119.070 -0.067 0.000 3.046 169 H HA 0.394 4.951 4.556 0.003 0.000 0.363 169 H C -1.061 174.199 175.328 -0.112 0.000 1.203 169 H CA -0.332 55.669 56.048 -0.078 0.000 1.169 169 H CB 1.183 30.908 29.762 -0.062 0.000 1.851 169 H HN 0.460 nan 8.280 nan 0.000 0.546 170 T N 5.725 119.869 114.554 -0.683 0.000 2.744 170 T HA 0.479 4.831 4.350 0.003 0.000 0.291 170 T C 0.101 174.363 174.700 -0.730 0.000 0.957 170 T CA -0.556 61.204 62.100 -0.566 0.000 1.002 170 T CB -0.275 68.374 68.868 -0.366 0.000 0.919 170 T HN 0.478 nan 8.240 nan 0.000 0.468 171 I N 0.108 120.336 120.570 -0.570 0.000 2.530 171 I HA 0.759 4.930 4.170 0.003 0.000 0.297 171 I C 0.014 175.835 176.117 -0.493 0.000 1.011 171 I CA -0.752 60.265 61.300 -0.473 0.000 1.107 171 I CB 2.021 39.774 38.000 -0.412 0.000 1.285 171 I HN 0.349 nan 8.210 nan 0.000 0.436 172 S N 2.616 118.202 115.700 -0.190 0.000 2.738 172 S HA 0.301 4.772 4.470 0.003 0.000 0.284 172 S C -0.643 174.131 174.600 0.289 0.000 1.146 172 S CA -0.647 57.545 58.200 -0.014 0.000 0.997 172 S CB 0.725 63.928 63.200 0.004 0.000 1.081 172 S HN 0.661 nan 8.310 nan 0.000 0.553 173 D N 1.435 122.047 120.400 0.353 0.000 2.525 173 D HA 0.080 4.722 4.640 0.003 0.000 0.235 173 D C 0.125 176.596 176.300 0.284 0.000 1.137 173 D CA 0.828 55.022 54.000 0.322 0.000 0.868 173 D CB -0.040 40.860 40.800 0.168 0.000 1.180 173 D HN 0.445 nan 8.370 nan 0.000 0.465 174 R N 0.267 120.917 120.500 0.250 0.000 3.261 174 R HA -0.202 4.140 4.340 0.003 0.000 0.257 174 R C -0.536 175.941 176.300 0.296 0.000 1.014 174 R CA 0.133 56.379 56.100 0.242 0.000 0.681 174 R CB -1.042 29.399 30.300 0.235 0.000 1.155 174 R HN 0.224 nan 8.270 nan 0.000 0.424 175 R N 0.608 121.277 120.500 0.282 0.000 2.491 175 R HA 0.202 4.544 4.340 0.003 0.000 0.283 175 R C 1.111 177.541 176.300 0.216 0.000 1.072 175 R CA 0.367 56.616 56.100 0.249 0.000 1.048 175 R CB 0.475 30.911 30.300 0.226 0.000 0.983 175 R HN 0.392 nan 8.270 nan 0.000 0.450 176 G N 1.010 109.934 108.800 0.206 0.000 2.432 176 G HA2 0.318 4.280 3.960 0.003 0.000 0.239 176 G HA3 0.318 4.280 3.960 0.003 0.000 0.239 176 G C -0.691 174.313 174.900 0.173 0.000 1.291 176 G CA -0.283 44.928 45.100 0.184 0.000 0.863 176 G HN 0.464 nan 8.290 nan 0.000 0.560 177 V N 2.035 122.033 119.914 0.140 0.000 2.604 177 V HA 0.676 4.798 4.120 0.003 0.000 0.305 177 V C -0.729 175.416 176.094 0.086 0.000 1.043 177 V CA -1.298 61.083 62.300 0.134 0.000 0.888 177 V CB 1.884 33.786 31.823 0.133 0.000 0.995 177 V HN 0.737 nan 8.190 nan 0.000 0.429 178 N N 5.322 124.094 118.700 0.120 0.000 2.269 178 N HA 0.596 5.338 4.740 0.003 0.000 0.304 178 N C -1.362 174.199 175.510 0.085 0.000 1.072 178 N CA -0.418 52.665 53.050 0.055 0.000 0.802 178 N CB 2.443 40.945 38.487 0.025 0.000 1.348 178 N HN 0.687 nan 8.380 nan 0.000 0.484 179 L N 2.246 123.466 121.223 -0.005 0.000 2.488 179 L HA 0.366 4.708 4.340 0.003 0.000 0.250 179 L C -2.490 174.363 176.870 -0.028 0.000 1.280 179 L CA -1.593 53.267 54.840 0.034 0.000 0.929 179 L CB 1.123 43.172 42.059 -0.017 0.000 1.200 179 L HN 0.178 nan 8.230 nan 0.000 0.495 180 P HA 0.123 nan 4.420 nan 0.000 0.264 180 P C 0.880 178.151 177.300 -0.049 0.000 1.193 180 P CA 0.488 63.529 63.100 -0.098 0.000 0.763 180 P CB 0.859 32.444 31.700 -0.192 0.000 0.810 181 G N 2.096 110.856 108.800 -0.066 0.000 2.298 181 G HA2 -0.270 3.692 3.960 0.003 0.000 0.287 181 G HA3 -0.270 3.692 3.960 0.003 0.000 0.287 181 G C 0.623 175.503 174.900 -0.033 0.000 1.075 181 G CA -0.044 45.020 45.100 -0.061 0.000 0.960 181 G HN 0.606 nan 8.290 nan 0.000 0.502 182 C N -0.861 118.417 119.300 -0.036 0.000 3.294 182 C HA 0.411 4.872 4.460 0.003 0.000 0.441 182 C C 0.937 175.915 174.990 -0.020 0.000 1.364 182 C CA 0.789 59.794 59.018 -0.023 0.000 2.059 182 C CB -0.122 27.599 27.740 -0.032 0.000 2.925 182 C HN 1.154 nan 8.230 nan 0.000 0.633 183 D N 0.970 121.350 120.400 -0.034 0.000 3.729 183 D HA -0.152 4.490 4.640 0.003 0.000 0.242 183 D C -0.277 176.014 176.300 -0.015 0.000 1.091 183 D CA 0.809 54.797 54.000 -0.019 0.000 1.096 183 D CB -0.745 40.056 40.800 0.001 0.000 0.901 183 D HN 0.485 nan 8.370 nan 0.000 0.416 184 V N 0.441 120.311 119.914 -0.074 0.000 2.498 184 V HA 0.503 4.625 4.120 0.003 0.000 0.279 184 V C 0.691 176.801 176.094 0.026 0.000 1.048 184 V CA -0.593 61.645 62.300 -0.102 0.000 0.967 184 V CB 1.860 33.401 31.823 -0.470 0.000 0.988 184 V HN 0.332 nan 8.190 nan 0.000 0.473 185 D N 4.920 125.433 120.400 0.188 0.000 2.551 185 D HA 0.353 4.995 4.640 0.003 0.000 0.223 185 D C -0.430 175.955 176.300 0.142 0.000 1.144 185 D CA 0.303 54.384 54.000 0.134 0.000 1.025 185 D CB -0.368 40.502 40.800 0.116 0.000 1.085 185 D HN 0.660 nan 8.370 nan 0.000 0.506 186 L N 3.429 124.698 121.223 0.078 0.000 2.341 186 L HA 0.457 4.799 4.340 0.003 0.000 0.278 186 L C -1.844 175.045 176.870 0.031 0.000 1.005 186 L CA -1.960 52.917 54.840 0.061 0.000 0.818 186 L CB 2.019 44.090 42.059 0.020 0.000 1.259 186 L HN 0.108 nan 8.230 nan 0.000 0.418 187 P HA -0.001 nan 4.420 nan 0.000 0.264 187 P C 0.372 177.692 177.300 0.033 0.000 1.183 187 P CA -0.082 63.038 63.100 0.033 0.000 0.763 187 P CB 1.114 32.836 31.700 0.036 0.000 0.807 188 A N 3.707 126.547 122.820 0.034 0.000 1.892 188 A HA -0.088 4.234 4.320 0.003 0.000 0.218 188 A C 1.065 178.678 177.584 0.049 0.000 1.188 188 A CA 1.998 54.060 52.037 0.042 0.000 0.631 188 A CB -0.635 18.388 19.000 0.038 0.000 0.822 188 A HN 0.534 nan 8.150 nan 0.000 0.447 189 V N 0.181 120.121 119.914 0.043 0.000 2.638 189 V HA 0.624 4.746 4.120 0.003 0.000 0.306 189 V C -0.250 175.870 176.094 0.043 0.000 1.052 189 V CA -0.065 62.263 62.300 0.046 0.000 0.885 189 V CB 1.844 33.691 31.823 0.042 0.000 0.999 189 V HN 0.732 nan 8.190 nan 0.000 0.424 190 S N 5.413 121.143 115.700 0.048 0.000 2.745 190 S HA 0.790 5.262 4.470 0.003 0.000 0.292 190 S C 1.386 176.015 174.600 0.048 0.000 1.133 190 S CA -0.083 58.146 58.200 0.047 0.000 0.998 190 S CB 1.646 64.877 63.200 0.052 0.000 1.087 190 S HN 1.864 nan 8.310 nan 0.000 0.551 191 A N 1.230 124.077 122.820 0.045 0.000 1.908 191 A HA -0.105 4.217 4.320 0.003 0.000 0.218 191 A C 2.148 179.766 177.584 0.056 0.000 1.181 191 A CA 1.552 53.616 52.037 0.045 0.000 0.627 191 A CB -0.960 18.062 19.000 0.037 0.000 0.818 191 A HN 0.853 nan 8.150 nan 0.000 0.445 192 K N -0.504 119.933 120.400 0.060 0.000 2.057 192 K HA -0.167 4.155 4.320 0.003 0.000 0.207 192 K C 1.599 178.259 176.600 0.099 0.000 1.049 192 K CA 1.484 57.818 56.287 0.078 0.000 0.931 192 K CB -0.377 32.170 32.500 0.078 0.000 0.714 192 K HN 0.446 nan 8.250 nan 0.000 0.440 193 D N 0.613 121.062 120.400 0.083 0.000 2.104 193 D HA -0.158 4.484 4.640 0.003 0.000 0.194 193 D C 2.025 178.362 176.300 0.063 0.000 0.994 193 D CA 1.176 55.218 54.000 0.071 0.000 0.830 193 D CB -0.164 40.672 40.800 0.060 0.000 0.959 193 D HN 0.140 nan 8.370 nan 0.000 0.452 194 R N 0.242 120.779 120.500 0.062 0.000 2.091 194 R HA -0.111 4.230 4.340 0.003 0.000 0.238 194 R C 2.430 178.782 176.300 0.086 0.000 1.136 194 R CA 0.791 56.927 56.100 0.060 0.000 0.959 194 R CB -0.345 29.986 30.300 0.052 0.000 0.856 194 R HN 0.068 nan 8.270 nan 0.000 0.437 195 V N 1.249 121.230 119.914 0.113 0.000 2.295 195 V HA -0.251 3.871 4.120 0.003 0.000 0.246 195 V C 1.524 177.781 176.094 0.272 0.000 1.049 195 V CA 1.982 64.389 62.300 0.177 0.000 1.024 195 V CB -0.414 31.494 31.823 0.142 0.000 0.648 195 V HN 0.306 nan 8.190 nan 0.000 0.447 196 D N 0.019 120.560 120.400 0.235 0.000 2.117 196 D HA -0.119 4.523 4.640 0.003 0.000 0.197 196 D C 2.131 178.418 176.300 -0.022 0.000 0.987 196 D CA 1.159 55.255 54.000 0.160 0.000 0.829 196 D CB -0.259 40.586 40.800 0.075 0.000 0.961 196 D HN 0.334 nan 8.370 nan 0.000 0.460 197 L N 0.425 121.644 121.223 -0.006 0.000 2.056 197 L HA -0.169 4.172 4.340 0.003 0.000 0.207 197 L C 2.613 179.482 176.870 -0.002 0.000 1.078 197 L CA 0.982 55.801 54.840 -0.035 0.000 0.749 197 L CB -0.403 41.646 42.059 -0.016 0.000 0.901 197 L HN 0.063 nan 8.230 nan 0.000 0.433 198 Q N -0.028 119.808 119.800 0.059 0.000 2.061 198 Q HA -0.281 4.061 4.340 0.003 0.000 0.204 198 Q C 2.273 178.317 176.000 0.074 0.000 0.984 198 Q CA 2.092 57.937 55.803 0.070 0.000 0.846 198 Q CB -0.208 28.596 28.738 0.110 0.000 0.902 198 Q HN 0.429 nan 8.270 nan 0.000 0.421 199 F N 0.372 120.298 119.950 -0.040 0.000 2.134 199 F HA -0.064 4.465 4.527 0.003 0.000 0.299 199 F C 1.929 177.653 175.800 -0.127 0.000 1.097 199 F CA 1.889 59.829 58.000 -0.100 0.000 1.264 199 F CB -0.705 38.110 39.000 -0.308 0.000 1.001 199 F HN 0.143 nan 8.300 nan 0.000 0.479 200 G N 0.059 108.793 108.800 -0.111 0.000 2.440 200 G HA2 -0.236 3.726 3.960 0.003 0.000 0.218 200 G HA3 -0.236 3.726 3.960 0.003 0.000 0.218 200 G C 1.724 176.502 174.900 -0.204 0.000 1.154 200 G CA 1.322 46.297 45.100 -0.207 0.000 0.767 200 G HN 0.352 nan 8.290 nan 0.000 0.552 201 V N 0.712 120.541 119.914 -0.140 0.000 2.295 201 V HA -0.195 3.927 4.120 0.003 0.000 0.246 201 V C 2.658 178.668 176.094 -0.139 0.000 1.049 201 V CA 2.327 64.560 62.300 -0.112 0.000 1.024 201 V CB -0.664 31.120 31.823 -0.064 0.000 0.648 201 V HN 0.460 nan 8.190 nan 0.000 0.447 202 E N -0.216 119.885 120.200 -0.165 0.000 2.058 202 E HA -0.236 4.116 4.350 0.003 0.000 0.194 202 E C 2.145 178.600 176.600 -0.241 0.000 0.997 202 E CA 1.247 57.542 56.400 -0.176 0.000 0.801 202 E CB -0.131 29.472 29.700 -0.162 0.000 0.746 202 E HN 0.498 nan 8.360 nan 0.000 0.450 203 Q N -0.717 118.847 119.800 -0.393 0.000 2.403 203 Q HA 0.086 4.427 4.340 0.003 0.000 0.203 203 Q C 0.681 176.544 176.000 -0.228 0.000 0.932 203 Q CA 0.690 56.275 55.803 -0.365 0.000 0.945 203 Q CB 0.870 29.256 28.738 -0.587 0.000 1.045 203 Q HN 0.397 nan 8.270 nan 0.000 0.511 204 G N 1.345 110.032 108.800 -0.189 0.000 2.272 204 G HA2 -0.260 3.701 3.960 0.003 0.000 0.280 204 G HA3 -0.260 3.701 3.960 0.003 0.000 0.280 204 G C 0.368 175.193 174.900 -0.125 0.000 1.067 204 G CA 0.337 45.357 45.100 -0.133 0.000 0.902 204 G HN 0.359 nan 8.290 nan 0.000 0.500 205 V N -3.064 116.764 119.914 -0.143 0.000 3.096 205 V HA 0.442 4.563 4.120 0.003 0.000 0.306 205 V C 1.159 177.187 176.094 -0.112 0.000 1.088 205 V CA 0.641 62.864 62.300 -0.129 0.000 1.129 205 V CB 1.110 32.842 31.823 -0.152 0.000 1.014 205 V HN 0.194 nan 8.190 nan 0.000 0.486 206 D N 2.097 122.432 120.400 -0.108 0.000 2.277 206 D HA 0.160 4.802 4.640 0.003 0.000 0.209 206 D C 0.692 176.942 176.300 -0.083 0.000 0.970 206 D CA 1.532 55.482 54.000 -0.083 0.000 0.874 206 D CB 0.469 41.229 40.800 -0.067 0.000 0.982 206 D HN 0.815 nan 8.370 nan 0.000 0.504 207 M N -0.697 118.824 119.600 -0.133 0.000 2.644 207 M HA 0.424 4.906 4.480 0.003 0.000 0.273 207 M C -1.957 174.213 176.300 -0.216 0.000 1.253 207 M CA -0.873 54.351 55.300 -0.126 0.000 0.852 207 M CB 2.839 35.397 32.600 -0.070 0.000 1.708 207 M HN -0.399 nan 8.290 nan 0.000 0.471 208 I N 2.558 123.055 120.570 -0.120 0.000 2.406 208 I HA 0.403 4.575 4.170 0.003 0.000 0.290 208 I C -1.302 174.865 176.117 0.083 0.000 0.999 208 I CA -0.400 60.834 61.300 -0.111 0.000 1.124 208 I CB 1.429 39.398 38.000 -0.053 0.000 1.289 208 I HN 0.603 nan 8.210 nan 0.000 0.441 209 F N 4.686 124.617 119.950 -0.031 0.000 2.406 209 F HA 0.389 4.918 4.527 0.003 0.000 0.358 209 F C 1.012 176.800 175.800 -0.020 0.000 1.161 209 F CA -1.411 56.576 58.000 -0.021 0.000 1.185 209 F CB 0.199 39.193 39.000 -0.010 0.000 1.421 209 F HN 0.462 nan 8.300 nan 0.000 0.576 210 A N 2.690 125.609 122.820 0.165 0.000 2.395 210 A HA 0.393 4.714 4.320 0.003 0.000 0.286 210 A C 0.687 178.319 177.584 0.080 0.000 1.193 210 A CA -0.182 51.912 52.037 0.095 0.000 0.852 210 A CB -0.229 18.814 19.000 0.070 0.000 1.118 210 A HN 0.546 nan 8.150 nan 0.000 0.524 211 S N 1.503 117.259 115.700 0.095 0.000 2.562 211 S HA 0.388 4.860 4.470 0.003 0.000 0.281 211 S C 0.000 174.697 174.600 0.161 0.000 1.333 211 S CA 0.036 58.276 58.200 0.067 0.000 1.052 211 S CB -0.332 62.963 63.200 0.158 0.000 0.884 211 S HN 0.744 nan 8.310 nan 0.000 0.506 212 F N 0.298 120.265 119.950 0.029 0.000 2.969 212 F HA -0.161 4.367 4.527 0.003 0.000 0.273 212 F C 0.158 175.969 175.800 0.017 0.000 0.986 212 F CA -0.130 57.882 58.000 0.019 0.000 0.926 212 F CB -1.393 37.618 39.000 0.019 0.000 0.887 212 F HN 0.402 nan 8.300 nan 0.000 0.816 213 I N 1.809 122.448 120.570 0.114 0.000 2.452 213 I HA 0.076 4.248 4.170 0.003 0.000 0.287 213 I C 1.554 177.717 176.117 0.078 0.000 1.079 213 I CA 0.367 61.718 61.300 0.084 0.000 1.387 213 I CB 1.129 39.155 38.000 0.043 0.000 1.404 213 I HN 0.458 nan 8.210 nan 0.000 0.522 214 R N 4.013 124.561 120.500 0.079 0.000 2.373 214 R HA 0.205 4.547 4.340 0.003 0.000 0.221 214 R C 0.205 176.529 176.300 0.041 0.000 0.893 214 R CA -0.115 56.025 56.100 0.065 0.000 1.049 214 R CB 0.484 30.829 30.300 0.075 0.000 1.119 214 R HN 0.599 nan 8.270 nan 0.000 0.535 215 S N -1.601 114.120 115.700 0.036 0.000 2.565 215 S HA 0.591 5.063 4.470 0.003 0.000 0.269 215 S C 0.396 175.009 174.600 0.021 0.000 1.153 215 S CA -0.492 57.723 58.200 0.025 0.000 0.835 215 S CB 1.608 64.823 63.200 0.025 0.000 1.122 215 S HN 0.059 nan 8.310 nan 0.000 0.462 216 A N 0.776 123.604 122.820 0.014 0.000 1.969 216 A HA -0.005 4.317 4.320 0.003 0.000 0.218 216 A C 1.916 179.509 177.584 0.014 0.000 1.169 216 A CA 1.740 53.784 52.037 0.012 0.000 0.635 216 A CB -1.028 17.976 19.000 0.007 0.000 0.810 216 A HN 0.983 nan 8.150 nan 0.000 0.445 217 E N -0.372 119.838 120.200 0.016 0.000 2.077 217 E HA -0.280 4.072 4.350 0.003 0.000 0.193 217 E C 2.159 178.771 176.600 0.021 0.000 0.989 217 E CA 1.347 57.757 56.400 0.017 0.000 0.800 217 E CB -0.211 29.499 29.700 0.017 0.000 0.746 217 E HN 0.762 nan 8.360 nan 0.000 0.452 218 Q N 0.233 120.048 119.800 0.026 0.000 2.084 218 Q HA -0.158 4.183 4.340 0.003 0.000 0.202 218 Q C 2.208 178.227 176.000 0.030 0.000 0.978 218 Q CA 1.844 57.666 55.803 0.032 0.000 0.844 218 Q CB 0.124 28.886 28.738 0.041 0.000 0.898 218 Q HN 0.264 nan 8.270 nan 0.000 0.426 219 V N 0.335 120.265 119.914 0.027 0.000 2.287 219 V HA -0.230 3.891 4.120 0.003 0.000 0.248 219 V C 2.364 178.470 176.094 0.020 0.000 1.053 219 V CA 1.916 64.231 62.300 0.024 0.000 1.027 219 V CB -1.406 30.429 31.823 0.020 0.000 0.646 219 V HN 0.615 nan 8.190 nan 0.000 0.447 220 G N -0.203 108.608 108.800 0.017 0.000 2.442 220 G HA2 -0.272 3.689 3.960 0.003 0.000 0.219 220 G HA3 -0.272 3.689 3.960 0.003 0.000 0.219 220 G C 1.231 176.140 174.900 0.016 0.000 1.141 220 G CA 1.129 46.237 45.100 0.014 0.000 0.763 220 G HN 0.514 nan 8.290 nan 0.000 0.554 221 D N 0.098 120.510 120.400 0.019 0.000 2.144 221 D HA -0.067 4.575 4.640 0.003 0.000 0.200 221 D C 2.756 179.068 176.300 0.020 0.000 0.978 221 D CA 0.582 54.594 54.000 0.020 0.000 0.833 221 D CB -0.294 40.520 40.800 0.024 0.000 0.961 221 D HN 0.228 nan 8.370 nan 0.000 0.470 222 V N 0.777 120.704 119.914 0.022 0.000 2.358 222 V HA -0.197 3.925 4.120 0.003 0.000 0.246 222 V C 2.545 178.646 176.094 0.011 0.000 1.047 222 V CA 1.447 63.759 62.300 0.019 0.000 1.035 222 V CB -0.394 31.442 31.823 0.023 0.000 0.658 222 V HN 0.093 nan 8.190 nan 0.000 0.452 223 R N 0.250 120.757 120.500 0.011 0.000 2.081 223 R HA -0.197 4.144 4.340 0.003 0.000 0.235 223 R C 2.404 178.708 176.300 0.007 0.000 1.131 223 R CA 1.859 57.963 56.100 0.007 0.000 0.960 223 R CB -0.218 30.087 30.300 0.009 0.000 0.856 223 R HN 0.439 nan 8.270 nan 0.000 0.436 224 K N -0.378 120.028 120.400 0.010 0.000 2.097 224 K HA -0.084 4.237 4.320 0.003 0.000 0.205 224 K C 1.855 178.461 176.600 0.011 0.000 1.050 224 K CA 1.314 57.607 56.287 0.010 0.000 0.938 224 K CB -0.081 32.426 32.500 0.012 0.000 0.718 224 K HN 0.261 nan 8.250 nan 0.000 0.442 225 A N 0.845 123.672 122.820 0.012 0.000 1.969 225 A HA -0.085 4.237 4.320 0.003 0.000 0.218 225 A C 1.981 179.570 177.584 0.008 0.000 1.169 225 A CA 1.030 53.076 52.037 0.014 0.000 0.635 225 A CB -0.417 18.593 19.000 0.018 0.000 0.810 225 A HN 0.276 nan 8.150 nan 0.000 0.445 226 L N -1.316 119.907 121.223 0.001 0.000 2.156 226 L HA 0.141 4.483 4.340 0.003 0.000 0.208 226 L C 1.635 178.501 176.870 -0.006 0.000 1.095 226 L CA 0.613 55.447 54.840 -0.008 0.000 0.770 226 L CB -0.909 41.141 42.059 -0.015 0.000 0.914 226 L HN 0.663 nan 8.230 nan 0.000 0.439 227 G N -0.532 108.267 108.800 -0.000 0.000 2.693 227 G HA2 -0.238 3.723 3.960 0.003 0.000 0.226 227 G HA3 -0.238 3.723 3.960 0.003 0.000 0.226 227 G C -2.093 172.806 174.900 -0.001 0.000 1.354 227 G CA -0.232 44.869 45.100 0.001 0.000 0.873 227 G HN 0.059 nan 8.290 nan 0.000 0.562 228 P HA 0.032 nan 4.420 nan 0.000 0.216 228 P C 1.854 179.151 177.300 -0.005 0.000 1.153 228 P CA 1.593 64.693 63.100 -0.001 0.000 0.844 228 P CB 0.029 31.730 31.700 0.001 0.000 0.787 229 K N -0.632 119.764 120.400 -0.007 0.000 2.209 229 K HA -0.011 4.311 4.320 0.003 0.000 0.204 229 K C 1.857 178.444 176.600 -0.021 0.000 1.048 229 K CA 1.565 57.844 56.287 -0.014 0.000 0.940 229 K CB -0.940 31.551 32.500 -0.016 0.000 0.729 229 K HN 0.218 nan 8.250 nan 0.000 0.451 230 G N 1.561 110.349 108.800 -0.020 0.000 3.502 230 G HA2 -0.040 3.922 3.960 0.003 0.000 0.267 230 G HA3 -0.040 3.922 3.960 0.003 0.000 0.267 230 G C 1.217 176.106 174.900 -0.019 0.000 1.090 230 G CA -0.401 44.684 45.100 -0.026 0.000 0.795 230 G HN 0.283 nan 8.290 nan 0.000 0.535 231 R N -0.272 120.221 120.500 -0.011 0.000 2.189 231 R HA 0.023 4.364 4.340 0.003 0.000 0.223 231 R C 0.408 176.706 176.300 -0.004 0.000 1.092 231 R CA 1.219 57.316 56.100 -0.005 0.000 0.989 231 R CB -0.050 30.250 30.300 -0.000 0.000 0.876 231 R HN 0.005 nan 8.270 nan 0.000 0.457 232 D N 0.929 121.325 120.400 -0.007 0.000 2.328 232 D HA 0.207 4.849 4.640 0.003 0.000 0.221 232 D C 0.221 176.514 176.300 -0.011 0.000 1.072 232 D CA 0.129 54.126 54.000 -0.004 0.000 0.850 232 D CB 0.247 41.045 40.800 -0.002 0.000 0.922 232 D HN 0.264 nan 8.370 nan 0.000 0.516 233 I N 1.210 121.769 120.570 -0.018 0.000 2.395 233 I HA 0.132 4.303 4.170 0.003 0.000 0.289 233 I C 0.724 176.834 176.117 -0.013 0.000 1.023 233 I CA -0.392 60.892 61.300 -0.027 0.000 1.350 233 I CB 1.029 39.002 38.000 -0.046 0.000 1.409 233 I HN -0.369 nan 8.210 nan 0.000 0.507 234 M N 6.696 126.292 119.600 -0.006 0.000 2.185 234 M HA 0.361 4.843 4.480 0.003 0.000 0.357 234 M C -0.488 175.828 176.300 0.027 0.000 1.260 234 M CA 0.031 55.341 55.300 0.017 0.000 1.124 234 M CB 0.693 33.314 32.600 0.034 0.000 1.600 234 M HN 0.394 nan 8.290 nan 0.000 0.467 235 I N 4.821 125.412 120.570 0.036 0.000 2.306 235 I HA 0.263 4.435 4.170 0.003 0.000 0.288 235 I C -0.431 175.730 176.117 0.075 0.000 1.036 235 I CA -0.558 60.772 61.300 0.050 0.000 1.221 235 I CB 0.552 38.571 38.000 0.032 0.000 1.385 235 I HN 0.479 nan 8.210 nan 0.000 0.472 236 I N 5.758 126.410 120.570 0.137 0.000 2.304 236 I HA 0.177 4.349 4.170 0.003 0.000 0.291 236 I C 0.057 176.226 176.117 0.087 0.000 1.018 236 I CA -0.437 60.942 61.300 0.132 0.000 1.260 236 I CB 0.984 39.138 38.000 0.257 0.000 1.390 236 I HN 0.534 nan 8.210 nan 0.000 0.475 237 C N 6.659 125.974 119.300 0.024 0.000 2.325 237 C HA 0.289 4.751 4.460 0.003 0.000 0.347 237 C C 0.871 175.836 174.990 -0.040 0.000 1.263 237 C CA -0.980 58.042 59.018 0.006 0.000 1.806 237 C CB -0.382 27.362 27.740 0.006 0.000 2.405 237 C HN 0.605 nan 8.230 nan 0.000 0.537 238 K N 3.567 123.936 120.400 -0.052 0.000 2.312 238 K HA 0.384 4.706 4.320 0.003 0.000 0.287 238 K C -0.267 176.265 176.600 -0.113 0.000 1.062 238 K CA -0.092 56.127 56.287 -0.114 0.000 0.934 238 K CB 0.474 32.888 32.500 -0.143 0.000 1.027 238 K HN 0.511 nan 8.250 nan 0.000 0.478 239 I N 4.328 124.832 120.570 -0.111 0.000 2.304 239 I HA 0.052 4.224 4.170 0.003 0.000 0.291 239 I C 0.829 176.874 176.117 -0.121 0.000 1.018 239 I CA 0.163 61.411 61.300 -0.087 0.000 1.260 239 I CB 0.598 38.560 38.000 -0.063 0.000 1.390 239 I HN 0.801 nan 8.210 nan 0.000 0.475 240 E N 4.191 124.315 120.200 -0.126 0.000 2.801 240 E HA 0.144 4.496 4.350 0.003 0.000 0.212 240 E C -0.482 176.127 176.600 0.015 0.000 0.963 240 E CA -0.437 55.870 56.400 -0.157 0.000 1.247 240 E CB 0.385 29.810 29.700 -0.460 0.000 1.076 240 E HN 0.663 nan 8.360 nan 0.000 0.504 241 N N -0.629 118.119 118.700 0.080 0.000 2.902 241 N HA 0.112 4.853 4.740 0.003 0.000 0.268 241 N C 0.348 175.924 175.510 0.109 0.000 1.450 241 N CA -0.736 52.395 53.050 0.135 0.000 0.819 241 N CB 0.480 39.091 38.487 0.206 0.000 1.540 241 N HN -0.103 nan 8.380 nan 0.000 0.545 242 H N -0.576 118.509 119.070 0.025 0.000 2.289 242 H HA -0.151 4.407 4.556 0.003 0.000 0.296 242 H C 1.577 176.914 175.328 0.014 0.000 1.091 242 H CA 3.074 59.129 56.048 0.011 0.000 1.274 242 H CB 0.232 29.997 29.762 0.006 0.000 1.364 242 H HN 0.699 nan 8.280 nan 0.000 0.490 243 Q N -1.251 118.611 119.800 0.103 0.000 2.172 243 Q HA -0.021 4.320 4.340 0.003 0.000 0.200 243 Q C 2.561 178.562 176.000 0.001 0.000 0.964 243 Q CA 0.994 56.820 55.803 0.038 0.000 0.855 243 Q CB -0.325 28.456 28.738 0.073 0.000 0.918 243 Q HN 0.482 nan 8.270 nan 0.000 0.444 244 G N 1.879 110.691 108.800 0.019 0.000 2.491 244 G HA2 -0.263 3.698 3.960 0.003 0.000 0.218 244 G HA3 -0.263 3.698 3.960 0.003 0.000 0.218 244 G C 1.563 176.442 174.900 -0.035 0.000 1.180 244 G CA 1.353 46.455 45.100 0.002 0.000 0.774 244 G HN 0.247 nan 8.290 nan 0.000 0.562 245 V N 0.746 120.621 119.914 -0.065 0.000 2.295 245 V HA -0.261 3.861 4.120 0.003 0.000 0.246 245 V C 2.785 178.814 176.094 -0.108 0.000 1.049 245 V CA 2.345 64.589 62.300 -0.093 0.000 1.024 245 V CB -0.605 31.143 31.823 -0.125 0.000 0.648 245 V HN 0.536 nan 8.190 nan 0.000 0.447 246 Q N 0.344 120.055 119.800 -0.149 0.000 2.096 246 Q HA -0.219 4.123 4.340 0.003 0.000 0.204 246 Q C 1.320 177.283 176.000 -0.062 0.000 0.982 246 Q CA 1.741 57.470 55.803 -0.124 0.000 0.850 246 Q CB -0.099 28.555 28.738 -0.139 0.000 0.901 246 Q HN 0.613 nan 8.270 nan 0.000 0.422 247 N N 0.800 119.474 118.700 -0.043 0.000 2.322 247 N HA 0.005 4.747 4.740 0.003 0.000 0.216 247 N C 1.111 176.609 175.510 -0.021 0.000 1.144 247 N CA 0.014 53.051 53.050 -0.022 0.000 0.830 247 N CB 0.268 38.750 38.487 -0.007 0.000 1.034 247 N HN 0.274 nan 8.380 nan 0.000 0.484 248 I N 1.369 121.921 120.570 -0.030 0.000 2.208 248 I HA -0.259 3.913 4.170 0.003 0.000 0.245 248 I C 1.391 177.496 176.117 -0.020 0.000 1.097 248 I CA 1.638 62.922 61.300 -0.027 0.000 1.363 248 I CB 0.009 37.989 38.000 -0.034 0.000 1.051 248 I HN 0.007 nan 8.210 nan 0.000 0.413 249 D N -0.017 120.371 120.400 -0.020 0.000 2.092 249 D HA -0.171 4.471 4.640 0.003 0.000 0.193 249 D C 2.463 178.755 176.300 -0.013 0.000 0.994 249 D CA 1.974 55.964 54.000 -0.016 0.000 0.828 249 D CB -0.492 40.298 40.800 -0.016 0.000 0.963 249 D HN 0.520 nan 8.370 nan 0.000 0.450 250 S N 0.204 115.897 115.700 -0.011 0.000 2.402 250 S HA -0.075 4.397 4.470 0.003 0.000 0.229 250 S C 2.290 176.887 174.600 -0.004 0.000 1.021 250 S CA 0.409 58.605 58.200 -0.007 0.000 0.974 250 S CB -0.552 62.645 63.200 -0.005 0.000 0.800 250 S HN 0.233 nan 8.310 nan 0.000 0.484 251 I N 1.574 122.141 120.570 -0.005 0.000 2.202 251 I HA -0.121 4.051 4.170 0.003 0.000 0.242 251 I C 2.455 178.570 176.117 -0.003 0.000 1.091 251 I CA 1.294 62.593 61.300 -0.002 0.000 1.368 251 I CB -0.434 37.565 38.000 -0.003 0.000 1.058 251 I HN 0.254 nan 8.210 nan 0.000 0.410 252 I N 0.621 121.186 120.570 -0.008 0.000 2.151 252 I HA -0.328 3.843 4.170 0.003 0.000 0.243 252 I C 2.627 178.741 176.117 -0.005 0.000 1.080 252 I CA 1.528 62.824 61.300 -0.008 0.000 1.339 252 I CB -0.390 37.603 38.000 -0.011 0.000 1.039 252 I HN 0.280 nan 8.210 nan 0.000 0.409 253 E N 1.221 121.417 120.200 -0.006 0.000 2.058 253 E HA -0.250 4.102 4.350 0.003 0.000 0.194 253 E C 2.023 178.622 176.600 -0.002 0.000 0.997 253 E CA 1.612 58.009 56.400 -0.006 0.000 0.801 253 E CB -0.025 29.669 29.700 -0.009 0.000 0.746 253 E HN 0.327 nan 8.360 nan 0.000 0.450 254 E N 0.363 120.564 120.200 0.001 0.000 2.158 254 E HA -0.011 4.341 4.350 0.003 0.000 0.191 254 E C 1.088 177.693 176.600 0.008 0.000 0.982 254 E CA 0.751 57.154 56.400 0.005 0.000 0.823 254 E CB -0.437 29.267 29.700 0.007 0.000 0.766 254 E HN 0.310 nan 8.360 nan 0.000 0.468 255 S N 0.575 116.280 115.700 0.008 0.000 2.641 255 S HA 0.116 4.588 4.470 0.003 0.000 0.261 255 S C 0.587 175.195 174.600 0.014 0.000 1.257 255 S CA -0.472 57.736 58.200 0.013 0.000 0.983 255 S CB 1.055 64.262 63.200 0.011 0.000 0.990 255 S HN -0.115 nan 8.310 nan 0.000 0.572 256 D N 0.148 120.561 120.400 0.021 0.000 2.395 256 D HA 0.364 5.006 4.640 0.003 0.000 0.213 256 D C 0.662 176.975 176.300 0.023 0.000 1.110 256 D CA 0.626 54.640 54.000 0.023 0.000 0.835 256 D CB 0.513 41.331 40.800 0.031 0.000 0.965 256 D HN 0.838 nan 8.370 nan 0.000 0.505 257 G N 0.460 109.270 108.800 0.017 0.000 2.350 257 G HA2 0.215 4.176 3.960 0.003 0.000 0.304 257 G HA3 0.215 4.176 3.960 0.003 0.000 0.304 257 G C -1.853 173.042 174.900 -0.009 0.000 1.421 257 G CA -0.802 44.302 45.100 0.006 0.000 0.934 257 G HN -0.053 nan 8.290 nan 0.000 0.632 258 I N 0.737 121.287 120.570 -0.035 0.000 2.608 258 I HA 0.586 4.758 4.170 0.003 0.000 0.295 258 I C -0.068 175.983 176.117 -0.110 0.000 1.049 258 I CA -0.789 60.476 61.300 -0.058 0.000 1.063 258 I CB 2.008 39.981 38.000 -0.046 0.000 1.248 258 I HN 0.663 nan 8.210 nan 0.000 0.424 259 M N 5.232 124.744 119.600 -0.147 0.000 2.294 259 M HA 0.419 4.901 4.480 0.003 0.000 0.335 259 M C -1.149 175.066 176.300 -0.142 0.000 1.079 259 M CA -0.806 54.376 55.300 -0.197 0.000 0.982 259 M CB 1.824 34.234 32.600 -0.317 0.000 1.651 259 M HN 0.242 nan 8.290 nan 0.000 0.437 260 V N 4.796 124.638 119.914 -0.121 0.000 2.313 260 V HA 0.234 4.356 4.120 0.003 0.000 0.252 260 V C 0.585 176.616 176.094 -0.105 0.000 1.112 260 V CA -0.473 61.770 62.300 -0.094 0.000 0.984 260 V CB -0.148 31.636 31.823 -0.066 0.000 1.157 260 V HN 0.868 nan 8.190 nan 0.000 0.493 261 A N 5.431 128.177 122.820 -0.124 0.000 2.915 261 A HA 0.306 4.628 4.320 0.003 0.000 0.292 261 A C 1.502 179.023 177.584 -0.106 0.000 1.632 261 A CA -0.276 51.679 52.037 -0.137 0.000 1.337 261 A CB -0.368 18.512 19.000 -0.200 0.000 1.111 261 A HN 0.822 nan 8.150 nan 0.000 0.569 262 R N 1.481 121.937 120.500 -0.074 0.000 2.115 262 R HA -0.094 4.247 4.340 0.003 0.000 0.230 262 R C 2.358 178.635 176.300 -0.039 0.000 1.111 262 R CA 1.206 57.276 56.100 -0.051 0.000 0.976 262 R CB -0.116 30.162 30.300 -0.037 0.000 0.870 262 R HN 0.721 nan 8.270 nan 0.000 0.445 263 G N 1.673 110.452 108.800 -0.034 0.000 2.628 263 G HA2 -0.309 3.653 3.960 0.003 0.000 0.217 263 G HA3 -0.309 3.653 3.960 0.003 0.000 0.217 263 G C 0.992 175.887 174.900 -0.008 0.000 1.240 263 G CA 1.255 46.348 45.100 -0.011 0.000 0.792 263 G HN 0.240 nan 8.290 nan 0.000 0.593 264 D N 0.085 120.466 120.400 -0.031 0.000 2.144 264 D HA -0.035 4.607 4.640 0.003 0.000 0.200 264 D C 2.554 178.848 176.300 -0.009 0.000 0.978 264 D CA 0.289 54.286 54.000 -0.005 0.000 0.833 264 D CB -0.104 40.647 40.800 -0.082 0.000 0.961 264 D HN 0.193 nan 8.370 nan 0.000 0.470 265 L N 0.969 122.164 121.223 -0.046 0.000 2.042 265 L HA -0.134 4.208 4.340 0.003 0.000 0.210 265 L C 2.421 179.278 176.870 -0.021 0.000 1.076 265 L CA 1.530 56.353 54.840 -0.029 0.000 0.749 265 L CB -0.651 41.382 42.059 -0.044 0.000 0.893 265 L HN 0.066 nan 8.230 nan 0.000 0.432 266 G N -1.257 107.528 108.800 -0.025 0.000 2.479 266 G HA2 -0.184 3.778 3.960 0.003 0.000 0.220 266 G HA3 -0.184 3.778 3.960 0.003 0.000 0.220 266 G C 1.364 176.239 174.900 -0.043 0.000 1.115 266 G CA 1.118 46.203 45.100 -0.025 0.000 0.757 266 G HN 0.381 nan 8.290 nan 0.000 0.560 267 V N -0.552 119.325 119.914 -0.061 0.000 2.788 267 V HA 0.074 4.196 4.120 0.003 0.000 0.241 267 V C 2.434 178.413 176.094 -0.190 0.000 1.083 267 V CA 0.763 62.970 62.300 -0.154 0.000 1.103 267 V CB -0.077 31.651 31.823 -0.159 0.000 0.800 267 V HN 0.129 nan 8.190 nan 0.000 0.476 268 E N 1.390 121.540 120.200 -0.084 0.000 2.077 268 E HA -0.030 4.321 4.350 0.003 0.000 0.193 268 E C 0.983 177.569 176.600 -0.024 0.000 0.989 268 E CA 1.335 57.709 56.400 -0.043 0.000 0.800 268 E CB 0.013 29.742 29.700 0.049 0.000 0.746 268 E HN 0.757 nan 8.360 nan 0.000 0.452 269 I N -1.852 118.716 120.570 -0.003 0.000 2.797 269 I HA 0.451 4.622 4.170 0.003 0.000 0.307 269 I C -2.656 173.455 176.117 -0.010 0.000 1.033 269 I CA -2.933 58.381 61.300 0.024 0.000 1.071 269 I CB 2.132 40.172 38.000 0.068 0.000 1.255 269 I HN -0.333 nan 8.210 nan 0.000 0.445 270 P HA 0.052 nan 4.420 nan 0.000 0.265 270 P C 0.397 177.694 177.300 -0.006 0.000 1.193 270 P CA 0.204 63.301 63.100 -0.006 0.000 0.765 270 P CB 1.018 32.722 31.700 0.007 0.000 0.823 271 A N 4.788 127.603 122.820 -0.010 0.000 1.917 271 A HA -0.234 4.088 4.320 0.003 0.000 0.219 271 A C 1.801 179.382 177.584 -0.005 0.000 1.182 271 A CA 1.798 53.829 52.037 -0.009 0.000 0.633 271 A CB -0.998 17.997 19.000 -0.008 0.000 0.819 271 A HN 0.676 nan 8.150 nan 0.000 0.448 272 E N 0.328 120.527 120.200 -0.001 0.000 2.472 272 E HA -0.148 4.204 4.350 0.003 0.000 0.200 272 E C 1.220 177.820 176.600 0.000 0.000 1.046 272 E CA 1.247 57.647 56.400 0.000 0.000 0.871 272 E CB -0.242 29.459 29.700 0.002 0.000 0.806 272 E HN 0.665 nan 8.360 nan 0.000 0.533 273 K N 0.420 120.820 120.400 0.001 0.000 2.367 273 K HA 0.124 4.446 4.320 0.003 0.000 0.194 273 K C 1.869 178.467 176.600 -0.004 0.000 1.027 273 K CA 0.232 56.520 56.287 0.001 0.000 1.075 273 K CB 0.564 33.069 32.500 0.009 0.000 0.845 273 K HN -0.063 nan 8.250 nan 0.000 0.529 274 V N 0.846 120.756 119.914 -0.007 0.000 2.490 274 V HA -0.224 3.897 4.120 0.003 0.000 0.250 274 V C 2.104 178.191 176.094 -0.011 0.000 1.061 274 V CA 1.386 63.679 62.300 -0.012 0.000 1.064 274 V CB -0.365 31.449 31.823 -0.015 0.000 0.670 274 V HN 0.060 nan 8.190 nan 0.000 0.461 275 V N -0.004 119.906 119.914 -0.006 0.000 2.261 275 V HA -0.239 3.882 4.120 0.003 0.000 0.246 275 V C 2.439 178.530 176.094 -0.004 0.000 1.047 275 V CA 2.124 64.423 62.300 -0.003 0.000 1.015 275 V CB -0.583 31.240 31.823 0.001 0.000 0.642 275 V HN 0.426 nan 8.190 nan 0.000 0.446 276 V N 0.544 120.454 119.914 -0.007 0.000 2.255 276 V HA -0.284 3.838 4.120 0.003 0.000 0.247 276 V C 2.757 178.842 176.094 -0.014 0.000 1.051 276 V CA 2.131 64.425 62.300 -0.010 0.000 1.018 276 V CB -1.431 30.386 31.823 -0.010 0.000 0.641 276 V HN 0.554 nan 8.190 nan 0.000 0.445 277 A N -0.787 122.022 122.820 -0.018 0.000 1.908 277 A HA -0.344 3.978 4.320 0.003 0.000 0.218 277 A C 2.289 179.860 177.584 -0.022 0.000 1.181 277 A CA 2.354 54.377 52.037 -0.025 0.000 0.627 277 A CB -0.613 18.370 19.000 -0.029 0.000 0.818 277 A HN 0.628 nan 8.150 nan 0.000 0.445 278 Q N -0.323 119.467 119.800 -0.017 0.000 2.050 278 Q HA -0.219 4.122 4.340 0.003 0.000 0.202 278 Q C 2.042 178.040 176.000 -0.004 0.000 0.980 278 Q CA 1.987 57.782 55.803 -0.013 0.000 0.840 278 Q CB -0.134 28.599 28.738 -0.008 0.000 0.898 278 Q HN 0.698 nan 8.270 nan 0.000 0.424 279 K N 0.023 120.422 120.400 -0.001 0.000 2.057 279 K HA -0.129 4.193 4.320 0.003 0.000 0.207 279 K C 2.089 178.686 176.600 -0.003 0.000 1.049 279 K CA 1.442 57.730 56.287 0.002 0.000 0.931 279 K CB -0.117 32.381 32.500 -0.004 0.000 0.714 279 K HN 0.282 nan 8.250 nan 0.000 0.440 280 I N 1.142 121.706 120.570 -0.011 0.000 2.202 280 I HA -0.273 3.899 4.170 0.003 0.000 0.242 280 I C 2.112 178.222 176.117 -0.012 0.000 1.091 280 I CA 1.231 62.522 61.300 -0.015 0.000 1.368 280 I CB -0.223 37.764 38.000 -0.021 0.000 1.058 280 I HN 0.117 nan 8.210 nan 0.000 0.410 281 L N 0.068 121.282 121.223 -0.015 0.000 2.240 281 L HA -0.093 4.249 4.340 0.003 0.000 0.211 281 L C 2.460 179.326 176.870 -0.008 0.000 1.106 281 L CA 1.073 55.903 54.840 -0.017 0.000 0.793 281 L CB -0.441 41.601 42.059 -0.028 0.000 0.927 281 L HN 0.248 nan 8.230 nan 0.000 0.446 282 I N -0.457 120.115 120.570 0.003 0.000 2.252 282 I HA -0.219 3.953 4.170 0.003 0.000 0.245 282 I C 2.619 178.761 176.117 0.042 0.000 1.102 282 I CA 0.991 62.305 61.300 0.023 0.000 1.385 282 I CB -0.130 37.895 38.000 0.040 0.000 1.064 282 I HN 0.163 nan 8.210 nan 0.000 0.414 283 S N 0.716 116.437 115.700 0.035 0.000 2.356 283 S HA -0.164 4.308 4.470 0.003 0.000 0.223 283 S C 1.950 176.564 174.600 0.024 0.000 1.032 283 S CA 1.243 59.467 58.200 0.039 0.000 1.005 283 S CB -0.172 63.035 63.200 0.011 0.000 0.867 283 S HN 0.341 nan 8.310 nan 0.000 0.449 284 K N 0.305 120.709 120.400 0.007 0.000 2.103 284 K HA -0.098 4.224 4.320 0.003 0.000 0.207 284 K C 2.306 178.905 176.600 -0.002 0.000 1.048 284 K CA 1.388 57.674 56.287 -0.001 0.000 0.930 284 K CB -0.382 32.113 32.500 -0.009 0.000 0.716 284 K HN 0.366 nan 8.250 nan 0.000 0.444 285 C N 0.717 120.017 119.300 -0.001 0.000 2.440 285 C HA -0.045 4.417 4.460 0.003 0.000 0.278 285 C C 2.220 177.204 174.990 -0.009 0.000 1.295 285 C CA 0.592 59.606 59.018 -0.007 0.000 1.738 285 C CB -1.192 26.542 27.740 -0.009 0.000 1.987 285 C HN 0.537 nan 8.230 nan 0.000 0.492 286 N N 0.638 119.345 118.700 0.011 0.000 2.084 286 N HA -0.138 4.604 4.740 0.003 0.000 0.190 286 N C 1.590 177.088 175.510 -0.021 0.000 1.030 286 N CA 1.321 54.378 53.050 0.011 0.000 0.849 286 N CB -0.124 38.435 38.487 0.120 0.000 1.012 286 N HN 0.281 nan 8.380 nan 0.000 0.423 287 V N 1.235 121.148 119.914 -0.001 0.000 2.343 287 V HA -0.179 3.943 4.120 0.003 0.000 0.247 287 V C 2.207 178.281 176.094 -0.034 0.000 1.051 287 V CA 1.856 64.145 62.300 -0.018 0.000 1.036 287 V CB -0.709 31.113 31.823 -0.001 0.000 0.654 287 V HN 0.363 nan 8.190 nan 0.000 0.451 288 A N -0.582 122.224 122.820 -0.023 0.000 2.119 288 A HA 0.283 4.605 4.320 0.003 0.000 0.217 288 A C 1.959 179.525 177.584 -0.029 0.000 1.153 288 A CA 1.152 53.177 52.037 -0.019 0.000 0.692 288 A CB -0.638 18.354 19.000 -0.013 0.000 0.799 288 A HN 1.335 nan 8.150 nan 0.000 0.458 289 G N -0.817 107.952 108.800 -0.051 0.000 2.182 289 G HA2 -0.239 3.723 3.960 0.003 0.000 0.248 289 G HA3 -0.239 3.723 3.960 0.003 0.000 0.248 289 G C -0.056 174.826 174.900 -0.029 0.000 1.042 289 G CA 0.571 45.636 45.100 -0.059 0.000 0.775 289 G HN 0.602 nan 8.290 nan 0.000 0.501 290 K N 0.763 121.149 120.400 -0.023 0.000 2.259 290 K HA 0.530 4.852 4.320 0.003 0.000 0.252 290 K C -2.366 174.226 176.600 -0.013 0.000 0.936 290 K CA -2.244 54.037 56.287 -0.011 0.000 0.810 290 K CB 2.471 34.967 32.500 -0.006 0.000 1.143 290 K HN -0.012 nan 8.250 nan 0.000 0.427 291 P HA -0.056 nan 4.420 nan 0.000 0.266 291 P C -0.868 176.421 177.300 -0.018 0.000 1.195 291 P CA -0.160 62.936 63.100 -0.007 0.000 0.768 291 P CB 0.777 32.485 31.700 0.012 0.000 0.838 292 V N 4.771 124.670 119.914 -0.026 0.000 2.709 292 V HA 0.529 4.651 4.120 0.003 0.000 0.308 292 V C -0.730 175.332 176.094 -0.053 0.000 1.062 292 V CA -0.995 61.281 62.300 -0.040 0.000 0.901 292 V CB 1.719 33.527 31.823 -0.025 0.000 1.003 292 V HN 0.302 nan 8.190 nan 0.000 0.425 293 I N 6.071 126.587 120.570 -0.090 0.000 2.465 293 I HA 0.452 4.623 4.170 0.003 0.000 0.291 293 I C -0.297 175.760 176.117 -0.101 0.000 1.014 293 I CA -0.402 60.831 61.300 -0.112 0.000 1.093 293 I CB 1.711 39.587 38.000 -0.207 0.000 1.267 293 I HN 0.617 nan 8.210 nan 0.000 0.431 294 C N 6.109 125.367 119.300 -0.072 0.000 2.369 294 C HA 0.869 5.331 4.460 0.003 0.000 0.358 294 C C 0.421 175.371 174.990 -0.066 0.000 1.274 294 C CA -0.047 58.935 59.018 -0.061 0.000 1.935 294 C CB -0.343 27.375 27.740 -0.037 0.000 2.431 294 C HN 0.874 nan 8.230 nan 0.000 0.545 295 A N 4.440 127.219 122.820 -0.068 0.000 2.454 295 A HA 0.902 5.224 4.320 0.003 0.000 0.302 295 A C -0.206 177.353 177.584 -0.042 0.000 1.079 295 A CA -0.136 51.864 52.037 -0.063 0.000 0.731 295 A CB 1.050 19.992 19.000 -0.096 0.000 1.299 295 A HN 1.366 nan 8.150 nan 0.000 0.413 296 T N 1.276 115.815 114.554 -0.025 0.000 0.551 296 T HA -0.101 4.251 4.350 0.003 0.000 0.773 296 T C 0.162 174.857 174.700 -0.008 0.000 0.992 296 T CA 0.681 62.774 62.100 -0.011 0.000 4.071 296 T CB -1.117 67.742 68.868 -0.014 0.000 2.299 296 T HN 1.522 nan 8.240 nan 0.000 0.397 297 Q N 0.078 119.877 119.800 -0.001 0.000 2.452 297 Q HA -0.277 4.064 4.340 0.003 0.000 0.248 297 Q C 1.556 177.551 176.000 -0.009 0.000 0.874 297 Q CA 1.487 57.290 55.803 -0.001 0.000 1.208 297 Q CB -0.984 27.758 28.738 0.006 0.000 1.569 297 Q HN 0.804 nan 8.270 nan 0.000 0.579 298 M N -0.566 119.026 119.600 -0.014 0.000 2.117 298 M HA -0.119 4.363 4.480 0.003 0.000 0.262 298 M C 1.158 177.444 176.300 -0.024 0.000 1.065 298 M CA 1.525 56.814 55.300 -0.017 0.000 1.114 298 M CB 0.179 32.769 32.600 -0.017 0.000 1.361 298 M HN 0.263 nan 8.290 nan 0.000 0.408 299 L N -0.652 120.552 121.223 -0.031 0.000 3.193 299 L HA 0.142 4.484 4.340 0.003 0.000 0.305 299 L C 1.145 177.974 176.870 -0.067 0.000 1.299 299 L CA -0.346 54.462 54.840 -0.053 0.000 0.904 299 L CB 0.378 42.406 42.059 -0.052 0.000 1.331 299 L HN 0.093 nan 8.230 nan 0.000 0.588 300 E N 1.236 121.408 120.200 -0.047 0.000 2.070 300 E HA -0.268 4.084 4.350 0.003 0.000 0.197 300 E C 2.153 178.697 176.600 -0.092 0.000 1.004 300 E CA 2.263 58.633 56.400 -0.051 0.000 0.805 300 E CB 0.171 29.878 29.700 0.012 0.000 0.744 300 E HN 0.495 nan 8.360 nan 0.000 0.451 301 S N -0.349 115.344 115.700 -0.011 0.000 2.469 301 S HA -0.144 4.327 4.470 0.003 0.000 0.238 301 S C 1.816 176.387 174.600 -0.048 0.000 0.998 301 S CA 1.161 59.402 58.200 0.069 0.000 0.957 301 S CB -0.319 62.930 63.200 0.083 0.000 0.764 301 S HN 0.315 nan 8.310 nan 0.000 0.514 302 M N 1.593 121.118 119.600 -0.126 0.000 2.682 302 M HA 0.024 4.506 4.480 0.003 0.000 0.235 302 M C 1.302 177.525 176.300 -0.128 0.000 1.114 302 M CA 0.632 55.864 55.300 -0.113 0.000 1.053 302 M CB -0.744 31.783 32.600 -0.123 0.000 1.599 302 M HN 0.410 nan 8.290 nan 0.000 0.520 303 T N -0.513 113.787 114.554 -0.425 0.000 2.951 303 T HA -0.113 4.239 4.350 0.003 0.000 0.268 303 T C 0.906 175.302 174.700 -0.507 0.000 1.073 303 T CA 1.278 63.012 62.100 -0.610 0.000 1.134 303 T CB -0.133 68.115 68.868 -1.033 0.000 0.884 303 T HN 0.528 nan 8.240 nan 0.000 0.479 304 Y N -0.020 120.361 120.300 0.134 0.000 2.452 304 Y HA 0.437 4.988 4.550 0.003 0.000 0.262 304 Y C 0.663 176.736 175.900 0.288 0.000 1.089 304 Y CA -1.137 57.056 58.100 0.154 0.000 1.262 304 Y CB 0.004 38.510 38.460 0.076 0.000 1.236 304 Y HN 0.053 nan 8.280 nan 0.000 0.512 305 N N 2.990 121.867 118.700 0.295 0.000 2.319 305 N HA 0.205 4.947 4.740 0.003 0.000 0.305 305 N C -2.249 173.044 175.510 -0.363 0.000 1.103 305 N CA -1.977 51.117 53.050 0.073 0.000 0.815 305 N CB 2.019 40.523 38.487 0.028 0.000 1.288 305 N HN -0.201 nan 8.380 nan 0.000 0.493 306 P HA -0.034 nan 4.420 nan 0.000 0.229 306 P C -0.282 176.766 177.300 -0.420 0.000 1.160 306 P CA 1.050 63.596 63.100 -0.925 0.000 0.777 306 P CB 0.610 31.907 31.700 -0.671 0.000 0.814 307 R N 0.031 120.336 120.500 -0.325 0.000 2.686 307 R HA 0.485 4.827 4.340 0.003 0.000 0.283 307 R C -2.574 173.515 176.300 -0.352 0.000 0.978 307 R CA -2.184 53.699 56.100 -0.362 0.000 0.897 307 R CB 2.146 32.337 30.300 -0.183 0.000 1.192 307 R HN -0.034 nan 8.270 nan 0.000 0.457 308 P HA 0.097 nan 4.420 nan 0.000 0.278 308 P C -0.506 176.690 177.300 -0.173 0.000 1.258 308 P CA -0.446 62.467 63.100 -0.311 0.000 0.811 308 P CB 0.855 32.326 31.700 -0.381 0.000 1.063 309 T N -0.983 113.511 114.554 -0.100 0.000 2.788 309 T HA 0.212 4.564 4.350 0.003 0.000 0.287 309 T C 1.477 176.152 174.700 -0.043 0.000 1.007 309 T CA -0.593 61.475 62.100 -0.054 0.000 1.005 309 T CB 0.501 69.353 68.868 -0.026 0.000 1.012 309 T HN 0.180 nan 8.240 nan 0.000 0.530 310 R N 0.986 121.474 120.500 -0.020 0.000 2.075 310 R HA 0.037 4.379 4.340 0.003 0.000 0.232 310 R C 2.747 179.046 176.300 -0.002 0.000 1.126 310 R CA 1.512 57.609 56.100 -0.005 0.000 0.963 310 R CB -1.821 28.481 30.300 0.003 0.000 0.858 310 R HN 0.858 nan 8.270 nan 0.000 0.435 311 A N 1.401 124.219 122.820 -0.004 0.000 1.978 311 A HA -0.194 4.127 4.320 0.003 0.000 0.220 311 A C 2.040 179.621 177.584 -0.005 0.000 1.170 311 A CA 1.581 53.618 52.037 -0.000 0.000 0.636 311 A CB -0.303 18.697 19.000 -0.001 0.000 0.810 311 A HN 0.396 nan 8.150 nan 0.000 0.448 312 E N -0.624 119.566 120.200 -0.018 0.000 2.046 312 E HA -0.074 4.278 4.350 0.003 0.000 0.190 312 E C 2.020 178.607 176.600 -0.022 0.000 0.982 312 E CA 1.054 57.438 56.400 -0.026 0.000 0.800 312 E CB -0.212 29.459 29.700 -0.048 0.000 0.756 312 E HN 0.371 nan 8.360 nan 0.000 0.449 313 V N 1.041 120.944 119.914 -0.018 0.000 2.255 313 V HA -0.310 3.812 4.120 0.003 0.000 0.247 313 V C 2.454 178.549 176.094 0.002 0.000 1.051 313 V CA 2.019 64.323 62.300 0.005 0.000 1.018 313 V CB -0.709 31.133 31.823 0.031 0.000 0.641 313 V HN 0.303 nan 8.190 nan 0.000 0.445 314 S N -0.056 115.651 115.700 0.011 0.000 2.368 314 S HA -0.359 4.113 4.470 0.003 0.000 0.226 314 S C 1.907 176.511 174.600 0.008 0.000 1.044 314 S CA 2.506 60.720 58.200 0.023 0.000 1.062 314 S CB -0.625 62.595 63.200 0.032 0.000 0.931 314 S HN 0.730 nan 8.310 nan 0.000 0.440 315 D N -0.013 120.386 120.400 -0.000 0.000 2.116 315 D HA -0.104 4.538 4.640 0.003 0.000 0.193 315 D C 1.915 178.197 176.300 -0.030 0.000 0.998 315 D CA 1.696 55.691 54.000 -0.008 0.000 0.836 315 D CB -0.401 40.393 40.800 -0.009 0.000 0.951 315 D HN 0.334 nan 8.370 nan 0.000 0.449 316 V N 0.601 120.491 119.914 -0.039 0.000 2.343 316 V HA -0.188 3.934 4.120 0.003 0.000 0.247 316 V C 2.539 178.559 176.094 -0.125 0.000 1.051 316 V CA 1.723 63.988 62.300 -0.058 0.000 1.036 316 V CB -0.937 30.865 31.823 -0.035 0.000 0.654 316 V HN 0.335 nan 8.190 nan 0.000 0.451 317 A N 0.595 123.317 122.820 -0.163 0.000 1.877 317 A HA -0.222 4.100 4.320 0.003 0.000 0.216 317 A C 2.071 179.329 177.584 -0.544 0.000 1.186 317 A CA 1.982 53.790 52.037 -0.382 0.000 0.620 317 A CB -0.680 18.152 19.000 -0.280 0.000 0.822 317 A HN 0.593 nan 8.150 nan 0.000 0.443 318 N N 0.394 118.997 118.700 -0.162 0.000 2.309 318 N HA -0.088 4.654 4.740 0.003 0.000 0.182 318 N C 1.839 177.365 175.510 0.026 0.000 1.018 318 N CA 1.249 54.336 53.050 0.062 0.000 0.876 318 N CB -0.409 38.163 38.487 0.141 0.000 0.972 318 N HN 0.503 nan 8.380 nan 0.000 0.434 319 A N 0.938 123.734 122.820 -0.040 0.000 1.902 319 A HA -0.077 4.244 4.320 0.003 0.000 0.217 319 A C 2.520 180.098 177.584 -0.010 0.000 1.181 319 A CA 1.182 53.210 52.037 -0.016 0.000 0.623 319 A CB -0.696 18.285 19.000 -0.031 0.000 0.818 319 A HN 0.094 nan 8.150 nan 0.000 0.443 320 V N -0.924 118.933 119.914 -0.096 0.000 2.343 320 V HA -0.227 3.894 4.120 0.003 0.000 0.247 320 V C 2.334 178.478 176.094 0.083 0.000 1.051 320 V CA 1.948 64.205 62.300 -0.072 0.000 1.036 320 V CB -1.057 30.649 31.823 -0.196 0.000 0.654 320 V HN 0.527 nan 8.190 nan 0.000 0.451 321 F N 0.904 120.907 119.950 0.087 0.000 2.171 321 F HA -0.122 4.406 4.527 0.002 0.000 0.300 321 F C 2.257 178.109 175.800 0.086 0.000 1.090 321 F CA 1.139 59.193 58.000 0.089 0.000 1.293 321 F CB -1.402 37.624 39.000 0.042 0.000 1.013 321 F HN 0.245 nan 8.300 nan 0.000 0.486 322 N N -0.773 118.076 118.700 0.248 0.000 2.205 322 N HA -0.059 4.682 4.740 0.003 0.000 0.186 322 N C 1.418 177.051 175.510 0.206 0.000 1.015 322 N CA 0.985 54.127 53.050 0.153 0.000 0.862 322 N CB -0.200 38.346 38.487 0.098 0.000 0.986 322 N HN 0.405 nan 8.380 nan 0.000 0.429 323 G N -0.459 108.513 108.800 0.286 0.000 2.151 323 G HA2 -0.102 3.860 3.960 0.003 0.000 0.140 323 G HA3 -0.102 3.860 3.960 0.003 0.000 0.140 323 G C -0.110 174.878 174.900 0.147 0.000 1.020 323 G CA -0.104 45.233 45.100 0.395 0.000 0.688 323 G HN 0.463 nan 8.290 nan 0.000 0.500 324 A N 0.121 122.992 122.820 0.085 0.000 2.440 324 A HA 0.578 4.900 4.320 0.003 0.000 0.251 324 A C 1.041 178.624 177.584 -0.001 0.000 1.089 324 A CA 0.986 53.038 52.037 0.025 0.000 0.779 324 A CB 0.266 19.270 19.000 0.007 0.000 1.022 324 A HN 0.250 nan 8.150 nan 0.000 0.492 325 D N 0.311 120.702 120.400 -0.014 0.000 2.117 325 D HA 0.003 4.644 4.640 0.003 0.000 0.198 325 D C 0.048 176.344 176.300 -0.007 0.000 0.982 325 D CA 1.504 55.494 54.000 -0.016 0.000 0.828 325 D CB 0.033 40.825 40.800 -0.014 0.000 0.967 325 D HN 0.527 nan 8.370 nan 0.000 0.464 326 C N 0.067 119.359 119.300 -0.014 0.000 2.626 326 C HA 0.664 5.126 4.460 0.003 0.000 0.310 326 C C -0.296 174.680 174.990 -0.023 0.000 1.191 326 C CA -1.197 57.815 59.018 -0.011 0.000 1.517 326 C CB 1.440 29.173 27.740 -0.011 0.000 2.102 326 C HN 0.119 nan 8.230 nan 0.000 0.479 327 V N 1.106 121.012 119.914 -0.014 0.000 2.769 327 V HA 0.790 4.912 4.120 0.003 0.000 0.312 327 V C -0.541 175.550 176.094 -0.006 0.000 1.058 327 V CA -0.661 61.629 62.300 -0.018 0.000 0.952 327 V CB 1.746 33.559 31.823 -0.017 0.000 1.019 327 V HN 0.997 nan 8.190 nan 0.000 0.445 328 M N 3.615 123.208 119.600 -0.012 0.000 2.530 328 M HA 0.705 5.187 4.480 0.003 0.000 0.307 328 M C -2.062 174.246 176.300 0.014 0.000 1.161 328 M CA -0.722 54.581 55.300 0.005 0.000 0.903 328 M CB 2.169 34.757 32.600 -0.020 0.000 1.711 328 M HN 0.751 nan 8.290 nan 0.000 0.451 329 L N 2.780 124.024 121.223 0.035 0.000 2.322 329 L HA 0.518 4.860 4.340 0.003 0.000 0.281 329 L C -0.071 176.826 176.870 0.046 0.000 1.014 329 L CA -0.272 54.587 54.840 0.032 0.000 0.815 329 L CB 2.070 44.149 42.059 0.034 0.000 1.247 329 L HN 0.849 nan 8.230 nan 0.000 0.421 330 S N 1.091 116.812 115.700 0.034 0.000 3.200 330 S HA 0.177 4.649 4.470 0.003 0.000 0.173 330 S C 1.592 176.211 174.600 0.032 0.000 0.768 330 S CA 0.367 58.596 58.200 0.048 0.000 1.018 330 S CB -0.241 62.987 63.200 0.047 0.000 0.769 330 S HN 0.855 nan 8.310 nan 0.000 0.736 331 G N 1.323 110.131 108.800 0.013 0.000 2.442 331 G HA2 -0.202 3.760 3.960 0.003 0.000 0.219 331 G HA3 -0.202 3.760 3.960 0.003 0.000 0.219 331 G C 1.020 175.894 174.900 -0.043 0.000 1.141 331 G CA 1.240 46.332 45.100 -0.014 0.000 0.763 331 G HN 0.547 nan 8.290 nan 0.000 0.554 332 E N 0.117 120.283 120.200 -0.057 0.000 2.187 332 E HA -0.166 4.186 4.350 0.003 0.000 0.199 332 E C 2.645 179.231 176.600 -0.025 0.000 1.004 332 E CA 1.955 58.315 56.400 -0.068 0.000 0.813 332 E CB -0.318 29.353 29.700 -0.048 0.000 0.736 332 E HN 0.646 nan 8.360 nan 0.000 0.468 333 T N -3.594 110.962 114.554 0.003 0.000 2.969 333 T HA 0.440 4.792 4.350 0.003 0.000 0.250 333 T C 1.851 176.569 174.700 0.029 0.000 1.021 333 T CA 0.178 62.293 62.100 0.024 0.000 1.003 333 T CB 0.276 69.170 68.868 0.043 0.000 1.040 333 T HN 0.151 nan 8.240 nan 0.000 0.492 334 A N 3.198 126.035 122.820 0.028 0.000 1.874 334 A HA 0.146 4.468 4.320 0.003 0.000 0.214 334 A C 2.102 179.695 177.584 0.015 0.000 1.189 334 A CA 1.314 53.374 52.037 0.038 0.000 0.615 334 A CB -0.257 18.763 19.000 0.034 0.000 0.830 334 A HN 0.690 nan 8.150 nan 0.000 0.443 335 K N -1.404 118.989 120.400 -0.011 0.000 2.520 335 K HA 0.317 4.639 4.320 0.003 0.000 0.206 335 K C 0.648 177.227 176.600 -0.034 0.000 1.122 335 K CA 0.224 56.499 56.287 -0.020 0.000 1.045 335 K CB 0.165 32.649 32.500 -0.028 0.000 0.932 335 K HN 0.240 nan 8.250 nan 0.000 0.571 336 G N 1.261 110.030 108.800 -0.051 0.000 2.599 336 G HA2 0.121 4.083 3.960 0.003 0.000 0.264 336 G HA3 0.121 4.083 3.960 0.003 0.000 0.264 336 G C 0.044 174.883 174.900 -0.101 0.000 1.200 336 G CA -0.588 44.460 45.100 -0.086 0.000 0.896 336 G HN 0.071 nan 8.290 nan 0.000 0.536 337 K N -0.930 119.371 120.400 -0.165 0.000 2.243 337 K HA 0.036 4.358 4.320 0.003 0.000 0.201 337 K C -0.211 176.050 176.600 -0.565 0.000 1.051 337 K CA 0.852 56.898 56.287 -0.401 0.000 0.970 337 K CB 0.156 32.292 32.500 -0.606 0.000 0.755 337 K HN 0.542 nan 8.250 nan 0.000 0.465 338 Y N -0.147 120.144 120.300 -0.015 0.000 2.495 338 Y HA 0.216 4.769 4.550 0.004 0.000 0.362 338 Y C -2.137 173.766 175.900 0.004 0.000 0.956 338 Y CA -2.286 55.815 58.100 0.002 0.000 1.127 338 Y CB 0.841 39.304 38.460 0.006 0.000 1.173 338 Y HN 0.031 nan 8.280 nan 0.000 0.639 339 P HA -0.172 nan 4.420 nan 0.000 0.213 339 P C 1.191 178.542 177.300 0.085 0.000 1.170 339 P CA 1.667 64.806 63.100 0.065 0.000 0.902 339 P CB 0.474 32.196 31.700 0.037 0.000 0.789 340 N N -0.319 118.433 118.700 0.087 0.000 2.069 340 N HA -0.167 4.574 4.740 0.003 0.000 0.191 340 N C 1.631 177.203 175.510 0.104 0.000 1.031 340 N CA 1.394 54.495 53.050 0.084 0.000 0.852 340 N CB -0.760 37.772 38.487 0.075 0.000 1.018 340 N HN 0.250 nan 8.380 nan 0.000 0.423 341 E N 0.507 120.794 120.200 0.144 0.000 2.106 341 E HA -0.058 4.293 4.350 0.003 0.000 0.192 341 E C 1.975 178.687 176.600 0.186 0.000 0.984 341 E CA 0.245 56.743 56.400 0.163 0.000 0.806 341 E CB -0.372 29.432 29.700 0.173 0.000 0.750 341 E HN 0.063 nan 8.360 nan 0.000 0.458 342 V N -0.040 119.961 119.914 0.145 0.000 2.427 342 V HA -0.204 3.918 4.120 0.003 0.000 0.248 342 V C 1.934 178.097 176.094 0.115 0.000 1.051 342 V CA 1.315 63.681 62.300 0.109 0.000 1.048 342 V CB -0.030 31.827 31.823 0.056 0.000 0.666 342 V HN 0.139 nan 8.190 nan 0.000 0.456 343 V N -0.320 119.651 119.914 0.095 0.000 2.307 343 V HA -0.289 3.832 4.120 0.003 0.000 0.245 343 V C 2.436 178.576 176.094 0.076 0.000 1.045 343 V CA 2.384 64.730 62.300 0.076 0.000 1.024 343 V CB -0.736 31.125 31.823 0.063 0.000 0.651 343 V HN 0.580 nan 8.190 nan 0.000 0.449 344 Q N -1.304 118.541 119.800 0.076 0.000 2.096 344 Q HA -0.248 4.094 4.340 0.003 0.000 0.204 344 Q C 2.191 178.203 176.000 0.020 0.000 0.982 344 Q CA 2.295 58.120 55.803 0.036 0.000 0.850 344 Q CB -0.294 28.455 28.738 0.018 0.000 0.901 344 Q HN 0.702 nan 8.270 nan 0.000 0.422 345 Y N 0.145 120.445 120.300 -0.001 0.000 2.181 345 Y HA -0.234 4.317 4.550 0.002 0.000 0.288 345 Y C 2.312 178.204 175.900 -0.014 0.000 1.146 345 Y CA 1.633 59.726 58.100 -0.011 0.000 1.164 345 Y CB -0.073 38.376 38.460 -0.019 0.000 0.982 345 Y HN 0.135 nan 8.280 nan 0.000 0.515 346 M N -0.950 118.747 119.600 0.161 0.000 2.117 346 M HA -0.189 4.293 4.480 0.003 0.000 0.262 346 M C 2.295 178.618 176.300 0.038 0.000 1.065 346 M CA 1.856 57.205 55.300 0.082 0.000 1.114 346 M CB -0.160 32.474 32.600 0.057 0.000 1.361 346 M HN 0.268 nan 8.290 nan 0.000 0.408 347 A N 0.387 123.225 122.820 0.030 0.000 1.902 347 A HA -0.227 4.094 4.320 0.003 0.000 0.217 347 A C 2.164 179.740 177.584 -0.014 0.000 1.181 347 A CA 1.974 54.015 52.037 0.008 0.000 0.623 347 A CB -0.797 18.210 19.000 0.013 0.000 0.818 347 A HN 0.607 nan 8.150 nan 0.000 0.443 348 R N -0.313 120.170 120.500 -0.029 0.000 2.073 348 R HA -0.086 4.256 4.340 0.003 0.000 0.234 348 R C 1.961 178.239 176.300 -0.037 0.000 1.134 348 R CA 1.830 57.896 56.100 -0.057 0.000 0.952 348 R CB -0.409 29.809 30.300 -0.137 0.000 0.850 348 R HN 0.556 nan 8.270 nan 0.000 0.433 349 I N 0.098 120.663 120.570 -0.008 0.000 2.286 349 I HA -0.343 3.829 4.170 0.003 0.000 0.248 349 I C 2.454 178.537 176.117 -0.057 0.000 1.115 349 I CA 0.877 62.170 61.300 -0.011 0.000 1.392 349 I CB -0.279 37.734 38.000 0.021 0.000 1.065 349 I HN 0.325 nan 8.210 nan 0.000 0.418 350 C N 0.443 119.711 119.300 -0.054 0.000 2.425 350 C HA -0.128 4.334 4.460 0.003 0.000 0.277 350 C C 2.755 177.698 174.990 -0.078 0.000 1.280 350 C CA 0.604 59.577 59.018 -0.076 0.000 1.744 350 C CB -0.896 26.815 27.740 -0.049 0.000 1.989 350 C HN 0.476 nan 8.230 nan 0.000 0.491 351 L N 0.508 121.694 121.223 -0.062 0.000 2.093 351 L HA -0.131 4.211 4.340 0.003 0.000 0.208 351 L C 2.724 179.565 176.870 -0.049 0.000 1.085 351 L CA 1.582 56.381 54.840 -0.069 0.000 0.755 351 L CB -0.484 41.543 42.059 -0.054 0.000 0.904 351 L HN 0.312 nan 8.230 nan 0.000 0.435 352 E N 0.323 120.503 120.200 -0.033 0.000 2.047 352 E HA -0.198 4.153 4.350 0.003 0.000 0.191 352 E C 2.051 178.662 176.600 0.019 0.000 0.987 352 E CA 1.644 58.042 56.400 -0.003 0.000 0.799 352 E CB -0.138 29.562 29.700 0.001 0.000 0.752 352 E HN 0.374 nan 8.360 nan 0.000 0.449 353 A N 0.538 123.327 122.820 -0.052 0.000 1.972 353 A HA -0.226 4.096 4.320 0.003 0.000 0.219 353 A C 2.219 179.850 177.584 0.078 0.000 1.169 353 A CA 1.721 53.693 52.037 -0.108 0.000 0.635 353 A CB -0.684 17.968 19.000 -0.581 0.000 0.810 353 A HN 0.435 nan 8.150 nan 0.000 0.446 354 Q N -0.116 119.689 119.800 0.008 0.000 2.135 354 Q HA -0.159 4.183 4.340 0.003 0.000 0.204 354 Q C 2.160 178.209 176.000 0.082 0.000 0.981 354 Q CA 1.724 57.547 55.803 0.033 0.000 0.856 354 Q CB -0.146 28.544 28.738 -0.079 0.000 0.902 354 Q HN 0.624 nan 8.270 nan 0.000 0.425 355 S N 0.218 115.962 115.700 0.073 0.000 2.359 355 S HA -0.164 4.308 4.470 0.003 0.000 0.224 355 S C 1.812 176.515 174.600 0.172 0.000 1.035 355 S CA 1.216 59.474 58.200 0.097 0.000 1.018 355 S CB -0.245 62.998 63.200 0.071 0.000 0.876 355 S HN 0.575 nan 8.310 nan 0.000 0.448 356 A N 0.159 123.126 122.820 0.245 0.000 2.208 356 A HA 0.282 4.603 4.320 0.003 0.000 0.209 356 A C 0.714 178.524 177.584 0.376 0.000 1.161 356 A CA 0.014 52.230 52.037 0.299 0.000 0.782 356 A CB -0.232 18.963 19.000 0.324 0.000 0.816 356 A HN 0.371 nan 8.150 nan 0.000 0.477 357 L N 0.835 122.277 121.223 0.365 0.000 2.360 357 L HA 0.234 4.576 4.340 0.003 0.000 0.276 357 L C 0.001 177.000 176.870 0.215 0.000 1.121 357 L CA -0.169 54.868 54.840 0.329 0.000 0.845 357 L CB 0.287 42.550 42.059 0.340 0.000 1.143 357 L HN 0.202 nan 8.230 nan 0.000 0.452 358 N N 3.216 121.946 118.700 0.049 0.000 2.663 358 N HA 0.059 4.801 4.740 0.003 0.000 0.250 358 N C 0.567 176.179 175.510 0.169 0.000 1.129 358 N CA 0.059 53.072 53.050 -0.061 0.000 0.995 358 N CB 0.442 38.644 38.487 -0.475 0.000 1.324 358 N HN 0.657 nan 8.380 nan 0.000 0.512 359 E N 0.960 121.328 120.200 0.280 0.000 2.268 359 E HA -0.173 4.179 4.350 0.003 0.000 0.195 359 E C 0.749 177.570 176.600 0.368 0.000 0.995 359 E CA 0.825 57.449 56.400 0.373 0.000 0.836 359 E CB -0.021 29.907 29.700 0.380 0.000 0.763 359 E HN 0.610 nan 8.360 nan 0.000 0.491 360 Y N 0.263 120.616 120.300 0.088 0.000 2.184 360 Y HA -0.186 4.366 4.550 0.003 0.000 0.290 360 Y C 2.027 177.912 175.900 -0.026 0.000 1.129 360 Y CA 1.025 59.003 58.100 -0.203 0.000 1.144 360 Y CB -0.240 38.055 38.460 -0.274 0.000 0.995 360 Y HN -0.152 nan 8.280 nan 0.000 0.513 361 V N -0.031 119.904 119.914 0.035 0.000 2.287 361 V HA -0.333 3.789 4.120 0.003 0.000 0.248 361 V C 2.234 178.311 176.094 -0.030 0.000 1.053 361 V CA 2.211 64.472 62.300 -0.066 0.000 1.027 361 V CB -1.000 30.776 31.823 -0.078 0.000 0.646 361 V HN 0.485 nan 8.190 nan 0.000 0.447 362 F N -0.524 119.405 119.950 -0.036 0.000 2.087 362 F HA -0.338 4.190 4.527 0.003 0.000 0.299 362 F C 2.268 178.095 175.800 0.045 0.000 1.100 362 F CA 2.288 60.294 58.000 0.010 0.000 1.226 362 F CB -0.307 38.733 39.000 0.067 0.000 0.983 362 F HN 0.247 nan 8.300 nan 0.000 0.479 363 F N 1.734 121.763 119.950 0.132 0.000 2.043 363 F HA -0.308 4.221 4.527 0.003 0.000 0.297 363 F C 2.244 178.032 175.800 -0.020 0.000 1.121 363 F CA 2.111 60.138 58.000 0.044 0.000 1.199 363 F CB -1.142 37.804 39.000 -0.090 0.000 0.968 363 F HN -0.065 nan 8.300 nan 0.000 0.478 364 N N 0.176 118.584 118.700 -0.487 0.000 2.188 364 N HA -0.130 4.612 4.740 0.003 0.000 0.184 364 N C 1.991 177.328 175.510 -0.288 0.000 1.018 364 N CA 1.473 54.175 53.050 -0.580 0.000 0.858 364 N CB -0.603 37.571 38.487 -0.522 0.000 0.989 364 N HN 0.301 nan 8.380 nan 0.000 0.426 365 S N 1.301 116.905 115.700 -0.159 0.000 2.368 365 S HA -0.001 4.471 4.470 0.003 0.000 0.225 365 S C 2.132 176.703 174.600 -0.048 0.000 1.030 365 S CA 0.642 58.783 58.200 -0.098 0.000 0.999 365 S CB -0.111 63.030 63.200 -0.099 0.000 0.844 365 S HN 0.247 nan 8.310 nan 0.000 0.459 366 I N 1.559 122.137 120.570 0.013 0.000 2.233 366 I HA -0.168 4.004 4.170 0.003 0.000 0.243 366 I C 2.536 178.671 176.117 0.030 0.000 1.093 366 I CA 1.113 62.428 61.300 0.025 0.000 1.380 366 I CB -0.254 37.757 38.000 0.020 0.000 1.067 366 I HN 0.232 nan 8.210 nan 0.000 0.413 367 K N 1.461 121.891 120.400 0.050 0.000 2.059 367 K HA -0.296 4.026 4.320 0.003 0.000 0.212 367 K C 2.095 178.684 176.600 -0.018 0.000 1.050 367 K CA 1.942 58.266 56.287 0.062 0.000 0.927 367 K CB -0.063 32.297 32.500 -0.234 0.000 0.714 367 K HN 0.023 nan 8.250 nan 0.000 0.447 368 K N 0.467 120.820 120.400 -0.079 0.000 2.209 368 K HA -0.032 4.290 4.320 0.003 0.000 0.204 368 K C 1.705 178.285 176.600 -0.034 0.000 1.048 368 K CA 0.974 57.218 56.287 -0.071 0.000 0.940 368 K CB 0.072 32.519 32.500 -0.087 0.000 0.729 368 K HN 0.215 nan 8.250 nan 0.000 0.451 369 L N 0.673 121.888 121.223 -0.013 0.000 2.592 369 L HA 0.042 4.384 4.340 0.003 0.000 0.227 369 L C -0.008 176.878 176.870 0.028 0.000 1.127 369 L CA -0.178 54.663 54.840 0.001 0.000 0.884 369 L CB 0.176 42.233 42.059 -0.003 0.000 1.065 369 L HN 0.092 nan 8.230 nan 0.000 0.457 370 Q N 0.193 120.020 119.800 0.046 0.000 2.288 370 Q HA 0.090 4.431 4.340 0.003 0.000 0.254 370 Q C -0.090 175.956 176.000 0.075 0.000 0.932 370 Q CA -0.086 55.766 55.803 0.081 0.000 0.902 370 Q CB 0.612 29.425 28.738 0.124 0.000 1.203 370 Q HN 0.144 nan 8.270 nan 0.000 0.415 371 H N 3.772 122.849 119.070 0.012 0.000 3.034 371 H HA 0.006 4.564 4.556 0.003 0.000 0.324 371 H C -0.705 174.625 175.328 0.003 0.000 1.015 371 H CA 0.196 56.246 56.048 0.003 0.000 1.429 371 H CB 0.497 30.259 29.762 0.001 0.000 1.429 371 H HN 0.330 nan 8.280 nan 0.000 0.585 372 I N 8.267 128.501 120.570 -0.559 0.000 2.377 372 I HA 0.205 4.377 4.170 0.003 0.000 0.293 372 I C -1.844 173.918 176.117 -0.591 0.000 0.987 372 I CA -2.544 58.514 61.300 -0.405 0.000 1.185 372 I CB 1.033 38.904 38.000 -0.216 0.000 1.341 372 I HN 0.562 nan 8.210 nan 0.000 0.455 373 P HA 0.335 nan 4.420 nan 0.000 0.278 373 P C -0.496 176.791 177.300 -0.022 0.000 1.238 373 P CA -0.543 62.494 63.100 -0.105 0.000 0.794 373 P CB 1.006 32.681 31.700 -0.042 0.000 0.955 374 M N 1.077 120.671 119.600 -0.011 0.000 2.228 374 M HA 0.126 4.608 4.480 0.003 0.000 0.326 374 M C 1.272 177.580 176.300 0.013 0.000 1.122 374 M CA -0.158 55.158 55.300 0.027 0.000 1.161 374 M CB 0.587 33.196 32.600 0.015 0.000 1.437 374 M HN 0.473 nan 8.290 nan 0.000 0.465 375 S N 1.355 117.061 115.700 0.010 0.000 2.576 375 S HA 0.238 4.710 4.470 0.003 0.000 0.272 375 S C 1.001 175.570 174.600 -0.052 0.000 1.352 375 S CA -0.196 57.979 58.200 -0.043 0.000 1.021 375 S CB 0.988 64.147 63.200 -0.068 0.000 0.887 375 S HN 0.743 nan 8.310 nan 0.000 0.542 376 A N 2.075 124.836 122.820 -0.098 0.000 1.883 376 A HA -0.159 4.163 4.320 0.003 0.000 0.217 376 A C 1.962 179.558 177.584 0.019 0.000 1.186 376 A CA 1.801 53.816 52.037 -0.036 0.000 0.624 376 A CB -1.224 17.768 19.000 -0.014 0.000 0.822 376 A HN 1.016 nan 8.150 nan 0.000 0.444 377 D N -0.291 120.107 120.400 -0.003 0.000 2.178 377 D HA -0.204 4.438 4.640 0.003 0.000 0.202 377 D C 1.693 178.028 176.300 0.058 0.000 0.974 377 D CA 1.448 55.509 54.000 0.102 0.000 0.841 377 D CB -0.678 40.220 40.800 0.164 0.000 0.953 377 D HN 0.681 nan 8.370 nan 0.000 0.478 378 E N 0.960 121.181 120.200 0.036 0.000 2.072 378 E HA -0.091 4.261 4.350 0.003 0.000 0.191 378 E C 2.136 178.731 176.600 -0.008 0.000 0.985 378 E CA 1.232 57.671 56.400 0.065 0.000 0.801 378 E CB -0.154 29.604 29.700 0.097 0.000 0.750 378 E HN 0.286 nan 8.360 nan 0.000 0.452 379 A N 0.270 123.076 122.820 -0.022 0.000 1.930 379 A HA -0.108 4.214 4.320 0.003 0.000 0.217 379 A C 2.401 179.947 177.584 -0.064 0.000 1.175 379 A CA 1.245 53.247 52.037 -0.058 0.000 0.627 379 A CB -0.619 18.361 19.000 -0.033 0.000 0.815 379 A HN 0.231 nan 8.150 nan 0.000 0.443 380 V N -0.873 119.025 119.914 -0.026 0.000 2.332 380 V HA -0.341 3.781 4.120 0.003 0.000 0.248 380 V C 2.642 178.705 176.094 -0.051 0.000 1.055 380 V CA 2.204 64.489 62.300 -0.025 0.000 1.038 380 V CB -0.881 30.949 31.823 0.011 0.000 0.651 380 V HN 0.733 nan 8.190 nan 0.000 0.450 381 C N -0.757 118.513 119.300 -0.051 0.000 2.476 381 C HA -0.097 4.365 4.460 0.003 0.000 0.278 381 C C 3.287 178.168 174.990 -0.182 0.000 1.274 381 C CA 1.338 60.326 59.018 -0.051 0.000 1.713 381 C CB -0.800 26.979 27.740 0.064 0.000 2.039 381 C HN 0.702 nan 8.230 nan 0.000 0.484 382 S N 0.838 116.277 115.700 -0.436 0.000 2.348 382 S HA -0.160 4.312 4.470 0.003 0.000 0.221 382 S C 1.921 176.465 174.600 -0.095 0.000 1.033 382 S CA 2.353 60.193 58.200 -0.601 0.000 1.010 382 S CB -0.468 62.247 63.200 -0.808 0.000 0.891 382 S HN 0.586 nan 8.310 nan 0.000 0.442 383 S N 1.515 117.168 115.700 -0.078 0.000 2.399 383 S HA 0.117 4.588 4.470 0.003 0.000 0.231 383 S C 2.186 176.776 174.600 -0.017 0.000 1.022 383 S CA 0.983 59.183 58.200 -0.001 0.000 0.983 383 S CB -0.678 62.508 63.200 -0.023 0.000 0.803 383 S HN 0.763 nan 8.310 nan 0.000 0.480 384 A N 0.896 123.680 122.820 -0.060 0.000 1.929 384 A HA 0.025 4.347 4.320 0.003 0.000 0.216 384 A C 2.268 179.791 177.584 -0.101 0.000 1.176 384 A CA 1.071 53.063 52.037 -0.074 0.000 0.628 384 A CB -0.629 18.326 19.000 -0.076 0.000 0.816 384 A HN 0.347 nan 8.150 nan 0.000 0.444 385 V N 0.783 120.611 119.914 -0.143 0.000 2.358 385 V HA -0.252 3.870 4.120 0.003 0.000 0.246 385 V C 2.408 178.341 176.094 -0.268 0.000 1.047 385 V CA 2.234 64.368 62.300 -0.277 0.000 1.035 385 V CB -1.123 30.451 31.823 -0.414 0.000 0.658 385 V HN 0.755 nan 8.190 nan 0.000 0.452 386 N N 0.550 119.181 118.700 -0.115 0.000 2.094 386 N HA -0.202 4.540 4.740 0.003 0.000 0.191 386 N C 1.890 177.482 175.510 0.137 0.000 1.023 386 N CA 1.954 55.116 53.050 0.187 0.000 0.857 386 N CB -0.269 38.438 38.487 0.368 0.000 1.013 386 N HN 0.357 nan 8.380 nan 0.000 0.426 387 S N -0.938 114.782 115.700 0.033 0.000 2.400 387 S HA -0.105 4.367 4.470 0.003 0.000 0.232 387 S C 1.942 176.519 174.600 -0.038 0.000 1.025 387 S CA 1.054 59.246 58.200 -0.013 0.000 0.993 387 S CB -0.307 62.858 63.200 -0.059 0.000 0.808 387 S HN 0.224 nan 8.310 nan 0.000 0.478 388 V N 0.245 120.104 119.914 -0.092 0.000 2.307 388 V HA -0.177 3.944 4.120 0.003 0.000 0.245 388 V C 1.883 177.885 176.094 -0.154 0.000 1.045 388 V CA 1.636 63.832 62.300 -0.173 0.000 1.024 388 V CB -0.790 30.840 31.823 -0.323 0.000 0.651 388 V HN 0.473 nan 8.190 nan 0.000 0.449 389 Y N 0.647 120.946 120.300 -0.002 0.000 2.200 389 Y HA -0.171 4.381 4.550 0.003 0.000 0.290 389 Y C 2.581 178.513 175.900 0.054 0.000 1.137 389 Y CA 1.637 59.777 58.100 0.068 0.000 1.163 389 Y CB -0.381 38.215 38.460 0.226 0.000 0.988 389 Y HN 0.298 nan 8.280 nan 0.000 0.518 390 E N -1.376 118.947 120.200 0.206 0.000 2.204 390 E HA -0.164 4.188 4.350 0.003 0.000 0.195 390 E C 1.694 178.336 176.600 0.068 0.000 0.990 390 E CA 1.502 57.975 56.400 0.121 0.000 0.821 390 E CB -0.079 29.677 29.700 0.092 0.000 0.750 390 E HN 0.241 nan 8.360 nan 0.000 0.477 391 T N -1.091 113.492 114.554 0.049 0.000 2.985 391 T HA 0.075 4.427 4.350 0.003 0.000 0.254 391 T C -0.104 174.688 174.700 0.152 0.000 1.021 391 T CA -0.154 61.975 62.100 0.049 0.000 0.957 391 T CB 0.229 69.032 68.868 -0.109 0.000 1.047 391 T HN 0.010 nan 8.240 nan 0.000 0.511 392 K N 1.112 121.565 120.400 0.088 0.000 3.096 392 K HA -0.136 4.185 4.320 0.003 0.000 0.266 392 K C -0.005 176.638 176.600 0.072 0.000 1.043 392 K CA 0.195 56.522 56.287 0.065 0.000 0.758 392 K CB -1.687 30.858 32.500 0.075 0.000 1.260 392 K HN 0.477 nan 8.250 nan 0.000 0.481 393 A N 0.966 123.816 122.820 0.051 0.000 2.462 393 A HA 0.115 4.437 4.320 0.003 0.000 0.243 393 A C 0.955 178.531 177.584 -0.014 0.000 1.076 393 A CA 0.134 52.209 52.037 0.064 0.000 0.773 393 A CB 0.333 19.352 19.000 0.032 0.000 1.010 393 A HN 0.387 nan 8.150 nan 0.000 0.493 394 K N 0.508 120.909 120.400 0.003 0.000 2.374 394 K HA 0.403 4.725 4.320 0.003 0.000 0.196 394 K C 0.259 176.825 176.600 -0.057 0.000 1.023 394 K CA 0.839 57.114 56.287 -0.021 0.000 1.103 394 K CB 0.416 32.923 32.500 0.012 0.000 0.848 394 K HN 0.810 nan 8.250 nan 0.000 0.528 395 A N 0.616 123.407 122.820 -0.049 0.000 2.599 395 A HA 0.711 5.033 4.320 0.003 0.000 0.290 395 A C -1.852 175.698 177.584 -0.056 0.000 1.101 395 A CA -0.718 51.278 52.037 -0.068 0.000 0.674 395 A CB 1.391 20.408 19.000 0.028 0.000 1.277 395 A HN 0.088 nan 8.150 nan 0.000 0.419 396 M N 0.997 120.561 119.600 -0.060 0.000 2.386 396 M HA 0.610 5.092 4.480 0.003 0.000 0.293 396 M C -1.966 174.332 176.300 -0.004 0.000 1.120 396 M CA -0.569 54.704 55.300 -0.045 0.000 0.909 396 M CB 2.231 34.784 32.600 -0.080 0.000 1.661 396 M HN 0.506 nan 8.290 nan 0.000 0.452 397 V N 4.178 124.100 119.914 0.012 0.000 2.487 397 V HA 0.694 4.816 4.120 0.003 0.000 0.298 397 V C -1.185 174.929 176.094 0.032 0.000 1.028 397 V CA -0.749 61.571 62.300 0.034 0.000 0.860 397 V CB 1.840 33.696 31.823 0.054 0.000 0.991 397 V HN 0.639 nan 8.190 nan 0.000 0.427 398 V N 6.680 126.612 119.914 0.031 0.000 2.638 398 V HA 0.566 4.688 4.120 0.003 0.000 0.306 398 V C -0.688 175.428 176.094 0.037 0.000 1.052 398 V CA -0.539 61.784 62.300 0.039 0.000 0.885 398 V CB 2.046 33.886 31.823 0.028 0.000 0.999 398 V HN 0.741 nan 8.190 nan 0.000 0.424 399 L N 5.513 126.770 121.223 0.055 0.000 2.281 399 L HA 0.635 4.977 4.340 0.003 0.000 0.285 399 L C 0.094 176.984 176.870 0.033 0.000 1.074 399 L CA 0.119 54.972 54.840 0.022 0.000 0.817 399 L CB 1.348 43.406 42.059 -0.002 0.000 1.168 399 L HN 0.694 nan 8.230 nan 0.000 0.434 400 S N 2.248 117.964 115.700 0.028 0.000 2.649 400 S HA 0.358 4.829 4.470 0.003 0.000 0.274 400 S C 0.187 174.816 174.600 0.048 0.000 1.176 400 S CA -0.742 57.482 58.200 0.042 0.000 0.988 400 S CB 1.119 64.346 63.200 0.045 0.000 1.071 400 S HN 0.644 nan 8.310 nan 0.000 0.478 401 N N 2.116 120.848 118.700 0.053 0.000 2.387 401 N HA -0.023 4.719 4.740 0.003 0.000 0.176 401 N C 1.743 177.291 175.510 0.064 0.000 1.022 401 N CA 1.493 54.583 53.050 0.067 0.000 0.883 401 N CB -0.188 38.338 38.487 0.065 0.000 1.019 401 N HN 0.781 nan 8.380 nan 0.000 0.435 402 T N -2.837 111.749 114.554 0.054 0.000 3.067 402 T HA 0.280 4.631 4.350 0.003 0.000 0.257 402 T C 1.471 176.197 174.700 0.043 0.000 1.105 402 T CA 1.011 63.139 62.100 0.047 0.000 1.104 402 T CB 0.310 69.205 68.868 0.044 0.000 0.925 402 T HN 0.293 nan 8.240 nan 0.000 0.498 403 G N 1.470 110.298 108.800 0.046 0.000 2.217 403 G HA2 -0.317 3.644 3.960 0.003 0.000 0.246 403 G HA3 -0.317 3.644 3.960 0.003 0.000 0.246 403 G C 1.114 176.039 174.900 0.042 0.000 0.990 403 G CA 0.411 45.536 45.100 0.042 0.000 0.627 403 G HN 0.496 nan 8.290 nan 0.000 0.522 404 R N 0.755 121.282 120.500 0.046 0.000 2.094 404 R HA -0.109 4.232 4.340 0.003 0.000 0.239 404 R C 2.783 179.118 176.300 0.058 0.000 1.137 404 R CA 2.229 58.359 56.100 0.050 0.000 0.943 404 R CB -0.578 29.755 30.300 0.055 0.000 0.850 404 R HN 0.468 nan 8.270 nan 0.000 0.433 405 S N 0.282 116.021 115.700 0.065 0.000 2.383 405 S HA -0.163 4.309 4.470 0.003 0.000 0.229 405 S C 1.972 176.609 174.600 0.062 0.000 1.030 405 S CA 1.256 59.498 58.200 0.071 0.000 1.002 405 S CB -0.187 63.055 63.200 0.070 0.000 0.829 405 S HN 0.515 nan 8.310 nan 0.000 0.467 406 A N 1.883 124.733 122.820 0.050 0.000 1.877 406 A HA -0.087 4.234 4.320 0.003 0.000 0.216 406 A C 2.161 179.769 177.584 0.040 0.000 1.186 406 A CA 1.232 53.293 52.037 0.040 0.000 0.620 406 A CB -0.464 18.555 19.000 0.032 0.000 0.822 406 A HN 0.396 nan 8.150 nan 0.000 0.443 407 R N -1.279 119.244 120.500 0.039 0.000 2.096 407 R HA -0.103 4.239 4.340 0.003 0.000 0.235 407 R C 2.058 178.381 176.300 0.039 0.000 1.127 407 R CA 1.348 57.465 56.100 0.029 0.000 0.968 407 R CB -0.517 29.798 30.300 0.024 0.000 0.861 407 R HN 0.456 nan 8.270 nan 0.000 0.440 408 L N 0.479 121.743 121.223 0.068 0.000 2.046 408 L HA -0.158 4.183 4.340 0.003 0.000 0.208 408 L C 2.057 179.045 176.870 0.197 0.000 1.077 408 L CA 1.569 56.481 54.840 0.120 0.000 0.747 408 L CB -0.217 41.918 42.059 0.126 0.000 0.896 408 L HN -0.066 nan 8.230 nan 0.000 0.432 409 V N -0.661 119.340 119.914 0.146 0.000 2.323 409 V HA -0.171 3.951 4.120 0.003 0.000 0.244 409 V C 2.674 178.845 176.094 0.129 0.000 1.041 409 V CA 1.359 63.753 62.300 0.157 0.000 1.025 409 V CB -1.085 30.781 31.823 0.072 0.000 0.656 409 V HN 0.535 nan 8.190 nan 0.000 0.451 410 A N 0.128 122.983 122.820 0.057 0.000 2.024 410 A HA -0.275 4.047 4.320 0.003 0.000 0.220 410 A C 2.291 179.861 177.584 -0.023 0.000 1.164 410 A CA 2.089 54.134 52.037 0.013 0.000 0.643 410 A CB -0.571 18.429 19.000 -0.001 0.000 0.806 410 A HN 0.569 nan 8.150 nan 0.000 0.451 411 K N -1.510 118.865 120.400 -0.042 0.000 2.160 411 K HA -0.204 4.117 4.320 0.003 0.000 0.206 411 K C 0.897 177.309 176.600 -0.314 0.000 1.047 411 K CA 1.757 57.926 56.287 -0.197 0.000 0.930 411 K CB -0.311 32.033 32.500 -0.261 0.000 0.720 411 K HN 0.555 nan 8.250 nan 0.000 0.450 412 Y N 1.009 121.351 120.300 0.070 0.000 2.461 412 Y HA 0.217 4.768 4.550 0.003 0.000 0.277 412 Y C -0.194 175.799 175.900 0.155 0.000 1.182 412 Y CA -0.220 57.996 58.100 0.192 0.000 1.276 412 Y CB 0.432 39.046 38.460 0.256 0.000 1.087 412 Y HN -0.041 nan 8.280 nan 0.000 0.519 413 R N -0.190 120.362 120.500 0.087 0.000 3.059 413 R HA -0.162 4.180 4.340 0.003 0.000 0.251 413 R C -2.972 173.417 176.300 0.149 0.000 0.886 413 R CA 0.175 56.301 56.100 0.043 0.000 0.634 413 R CB -1.987 28.268 30.300 -0.075 0.000 1.282 413 R HN 0.272 nan 8.270 nan 0.000 0.487 414 P HA 0.025 nan 4.420 nan 0.000 0.272 414 P C 0.333 177.580 177.300 -0.088 0.000 1.230 414 P CA -0.205 62.805 63.100 -0.150 0.000 0.788 414 P CB 0.458 32.029 31.700 -0.216 0.000 0.949 415 N N 0.094 118.624 118.700 -0.285 0.000 2.378 415 N HA 0.095 4.837 4.740 0.003 0.000 0.243 415 N C -0.339 175.178 175.510 0.012 0.000 1.137 415 N CA -0.525 52.518 53.050 -0.012 0.000 0.862 415 N CB -1.207 37.340 38.487 0.101 0.000 1.116 415 N HN 0.450 nan 8.380 nan 0.000 0.499 416 C N -3.000 116.240 119.300 -0.100 0.000 3.241 416 C HA 0.739 5.201 4.460 0.003 0.000 0.312 416 C C -3.018 171.618 174.990 -0.590 0.000 1.350 416 C CA -1.974 56.880 59.018 -0.272 0.000 1.415 416 C CB 1.420 29.017 27.740 -0.239 0.000 1.770 416 C HN 0.031 nan 8.230 nan 0.000 0.466 417 P HA 0.337 nan 4.420 nan 0.000 0.267 417 P C -0.771 176.280 177.300 -0.416 0.000 1.200 417 P CA 0.410 62.903 63.100 -1.013 0.000 0.772 417 P CB 0.248 31.161 31.700 -1.312 0.000 0.855 418 I N 2.171 122.598 120.570 -0.240 0.000 2.354 418 I HA 0.223 4.394 4.170 0.003 0.000 0.292 418 I C -0.295 175.809 176.117 -0.022 0.000 0.989 418 I CA -0.713 60.527 61.300 -0.098 0.000 1.188 418 I CB 1.581 39.547 38.000 -0.058 0.000 1.342 418 I HN -0.037 nan 8.210 nan 0.000 0.457 419 V N 6.149 126.076 119.914 0.021 0.000 2.293 419 V HA 0.164 4.286 4.120 0.003 0.000 0.275 419 V C -0.131 175.971 176.094 0.014 0.000 1.021 419 V CA -0.617 61.722 62.300 0.064 0.000 0.815 419 V CB 1.248 33.177 31.823 0.178 0.000 1.025 419 V HN 0.873 nan 8.190 nan 0.000 0.448 420 C N 6.889 126.181 119.300 -0.013 0.000 2.499 420 C HA 0.636 5.098 4.460 0.003 0.000 0.386 420 C C 0.243 175.213 174.990 -0.033 0.000 1.293 420 C CA -0.144 58.867 59.018 -0.011 0.000 1.884 420 C CB 0.037 27.778 27.740 0.002 0.000 2.509 420 C HN 0.666 nan 8.230 nan 0.000 0.566 421 V N 6.884 126.786 119.914 -0.019 0.000 2.347 421 V HA 0.534 4.656 4.120 0.003 0.000 0.280 421 V C 0.460 176.555 176.094 0.002 0.000 1.021 421 V CA 0.012 62.296 62.300 -0.026 0.000 0.847 421 V CB 1.423 33.210 31.823 -0.059 0.000 0.990 421 V HN 0.998 nan 8.190 nan 0.000 0.444 422 T N 2.213 116.801 114.554 0.057 0.000 2.893 422 T HA 0.415 4.767 4.350 0.003 0.000 0.291 422 T C 0.831 175.638 174.700 0.178 0.000 1.028 422 T CA 0.232 62.397 62.100 0.109 0.000 0.995 422 T CB 1.765 70.705 68.868 0.121 0.000 1.051 422 T HN 0.852 nan 8.240 nan 0.000 0.470 423 T N 1.242 115.905 114.554 0.181 0.000 3.086 423 T HA 0.386 4.738 4.350 0.003 0.000 0.250 423 T C 0.542 175.484 174.700 0.403 0.000 1.074 423 T CA -0.180 62.048 62.100 0.214 0.000 0.988 423 T CB -0.038 68.935 68.868 0.176 0.000 0.988 423 T HN 0.432 nan 8.240 nan 0.000 0.530 424 R N 0.431 121.145 120.500 0.357 0.000 2.451 424 R HA 0.483 4.825 4.340 0.003 0.000 0.307 424 R C 0.121 176.489 176.300 0.112 0.000 0.965 424 R CA -0.773 55.463 56.100 0.226 0.000 0.865 424 R CB 1.361 31.734 30.300 0.121 0.000 1.174 424 R HN -0.062 nan 8.270 nan 0.000 0.455 425 L N 2.495 123.641 121.223 -0.129 0.000 2.079 425 L HA -0.184 4.158 4.340 0.003 0.000 0.210 425 L C 2.224 179.020 176.870 -0.124 0.000 1.081 425 L CA 1.890 56.555 54.840 -0.292 0.000 0.752 425 L CB -0.497 41.255 42.059 -0.511 0.000 0.896 425 L HN 0.697 nan 8.230 nan 0.000 0.433 426 Q N -1.528 118.225 119.800 -0.079 0.000 2.124 426 Q HA -0.199 4.143 4.340 0.003 0.000 0.202 426 Q C 1.898 177.888 176.000 -0.017 0.000 0.977 426 Q CA 2.124 57.899 55.803 -0.048 0.000 0.850 426 Q CB 0.061 28.777 28.738 -0.037 0.000 0.901 426 Q HN 0.475 nan 8.270 nan 0.000 0.429 427 T N -0.239 114.321 114.554 0.009 0.000 2.708 427 T HA -0.193 4.159 4.350 0.003 0.000 0.266 427 T C 1.898 176.612 174.700 0.024 0.000 1.037 427 T CA 1.335 63.452 62.100 0.029 0.000 1.146 427 T CB -0.497 68.404 68.868 0.056 0.000 0.865 427 T HN 0.452 nan 8.240 nan 0.000 0.435 428 C N 1.371 120.684 119.300 0.021 0.000 2.401 428 C HA -0.083 4.379 4.460 0.003 0.000 0.276 428 C C 2.869 177.859 174.990 0.001 0.000 1.233 428 C CA 0.616 59.641 59.018 0.012 0.000 1.753 428 C CB -1.058 26.682 27.740 0.000 0.000 2.029 428 C HN 0.544 nan 8.230 nan 0.000 0.478 429 R N 0.187 120.679 120.500 -0.014 0.000 2.073 429 R HA -0.102 4.240 4.340 0.003 0.000 0.229 429 R C 2.355 178.657 176.300 0.004 0.000 1.120 429 R CA 1.112 57.205 56.100 -0.012 0.000 0.967 429 R CB -0.367 29.914 30.300 -0.032 0.000 0.862 429 R HN 0.664 nan 8.270 nan 0.000 0.436 430 Q N 0.536 120.339 119.800 0.004 0.000 2.224 430 Q HA -0.055 4.287 4.340 0.003 0.000 0.203 430 Q C 1.928 177.945 176.000 0.029 0.000 0.970 430 Q CA 0.889 56.702 55.803 0.016 0.000 0.865 430 Q CB 0.057 28.803 28.738 0.013 0.000 0.922 430 Q HN 0.355 nan 8.270 nan 0.000 0.445 431 L N 0.878 122.118 121.223 0.027 0.000 2.622 431 L HA -0.085 4.257 4.340 0.003 0.000 0.233 431 L C 1.017 177.909 176.870 0.037 0.000 1.156 431 L CA 0.030 54.889 54.840 0.031 0.000 0.866 431 L CB -0.206 41.870 42.059 0.027 0.000 0.980 431 L HN 0.177 nan 8.230 nan 0.000 0.448 432 N N 0.653 119.378 118.700 0.040 0.000 2.550 432 N HA -0.068 4.673 4.740 0.003 0.000 0.186 432 N C 1.445 176.991 175.510 0.060 0.000 1.110 432 N CA 0.774 53.854 53.050 0.050 0.000 0.912 432 N CB -0.004 38.512 38.487 0.048 0.000 0.968 432 N HN 0.548 nan 8.380 nan 0.000 0.448 433 I N -4.327 116.280 120.570 0.062 0.000 3.976 433 I HA 0.276 4.448 4.170 0.003 0.000 0.337 433 I C -0.345 175.796 176.117 0.040 0.000 1.359 433 I CA -0.082 61.257 61.300 0.064 0.000 1.098 433 I CB 0.219 38.276 38.000 0.095 0.000 1.027 433 I HN -0.297 nan 8.210 nan 0.000 0.394 434 T N 3.047 117.621 114.554 0.035 0.000 2.743 434 T HA 0.134 4.486 4.350 0.003 0.000 0.292 434 T C -0.076 174.638 174.700 0.022 0.000 0.972 434 T CA -0.194 61.918 62.100 0.021 0.000 0.967 434 T CB 1.021 69.901 68.868 0.019 0.000 0.926 434 T HN 0.274 nan 8.240 nan 0.000 0.459 435 Q N 2.449 122.253 119.800 0.008 0.000 2.398 435 Q HA -0.011 4.331 4.340 0.003 0.000 0.329 435 Q C 1.048 177.064 176.000 0.027 0.000 1.079 435 Q CA 1.576 57.385 55.803 0.009 0.000 1.041 435 Q CB -0.200 28.521 28.738 -0.028 0.000 1.084 435 Q HN 1.140 nan 8.270 nan 0.000 0.386 436 G N 2.768 111.609 108.800 0.067 0.000 2.160 436 G HA2 -0.210 3.752 3.960 0.003 0.000 0.244 436 G HA3 -0.210 3.752 3.960 0.003 0.000 0.244 436 G C -0.379 174.548 174.900 0.045 0.000 1.022 436 G CA 0.148 45.312 45.100 0.106 0.000 0.741 436 G HN 0.592 nan 8.290 nan 0.000 0.508 437 V N -0.295 119.648 119.914 0.048 0.000 2.656 437 V HA 0.663 4.785 4.120 0.003 0.000 0.307 437 V C -0.054 176.075 176.094 0.058 0.000 1.051 437 V CA -0.833 61.485 62.300 0.031 0.000 0.893 437 V CB 2.048 33.885 31.823 0.023 0.000 0.999 437 V HN 0.366 nan 8.190 nan 0.000 0.426 438 E N 1.653 121.890 120.200 0.062 0.000 2.238 438 E HA 0.626 4.977 4.350 0.003 0.000 0.267 438 E C -1.143 175.422 176.600 -0.058 0.000 0.887 438 E CA -0.511 55.932 56.400 0.071 0.000 0.769 438 E CB 2.256 32.109 29.700 0.256 0.000 1.187 438 E HN 0.650 nan 8.360 nan 0.000 0.416 439 S N 1.231 116.865 115.700 -0.109 0.000 2.475 439 S HA 0.460 4.932 4.470 0.003 0.000 0.298 439 S C -0.609 173.826 174.600 -0.275 0.000 1.119 439 S CA -0.762 57.358 58.200 -0.133 0.000 1.085 439 S CB 1.419 64.600 63.200 -0.033 0.000 1.028 439 S HN 0.234 nan 8.310 nan 0.000 0.489 440 V N 3.847 123.620 119.914 -0.236 0.000 2.407 440 V HA 0.389 4.510 4.120 0.003 0.000 0.291 440 V C -0.635 175.478 176.094 0.032 0.000 1.018 440 V CA -0.782 61.392 62.300 -0.209 0.000 0.842 440 V CB 0.847 32.504 31.823 -0.278 0.000 0.996 440 V HN 0.845 nan 8.190 nan 0.000 0.426 441 F N 6.130 126.053 119.950 -0.045 0.000 2.427 441 F HA 0.559 5.088 4.527 0.003 0.000 0.352 441 F C -0.664 175.186 175.800 0.083 0.000 1.100 441 F CA -1.062 56.948 58.000 0.017 0.000 1.191 441 F CB 0.694 39.688 39.000 -0.009 0.000 1.128 441 F HN 0.439 nan 8.300 nan 0.000 0.533 442 F N 6.746 126.231 119.950 -0.776 0.000 2.403 442 F HA 0.261 4.790 4.527 0.003 0.000 0.355 442 F C -0.352 174.810 175.800 -1.063 0.000 1.119 442 F CA -0.916 56.666 58.000 -0.697 0.000 1.007 442 F CB 0.352 39.160 39.000 -0.320 0.000 1.194 442 F HN 0.420 nan 8.300 nan 0.000 0.443 443 D N 5.258 124.839 120.400 -1.364 0.000 2.416 443 D HA 0.203 4.845 4.640 0.003 0.000 0.240 443 D C 1.044 176.975 176.300 -0.615 0.000 1.250 443 D CA 0.363 53.828 54.000 -0.891 0.000 0.967 443 D CB 1.246 41.772 40.800 -0.456 0.000 1.059 443 D HN 0.693 nan 8.370 nan 0.000 0.512 444 A N 3.675 126.314 122.820 -0.302 0.000 2.070 444 A HA -0.177 4.145 4.320 0.003 0.000 0.220 444 A C 1.731 179.174 177.584 -0.235 0.000 1.159 444 A CA 1.157 53.105 52.037 -0.149 0.000 0.656 444 A CB -0.032 18.997 19.000 0.047 0.000 0.800 444 A HN 0.459 nan 8.150 nan 0.000 0.453 445 D N -0.061 120.234 120.400 -0.175 0.000 2.123 445 D HA -0.119 4.523 4.640 0.003 0.000 0.200 445 D C 2.120 178.318 176.300 -0.170 0.000 0.976 445 D CA 1.751 55.663 54.000 -0.147 0.000 0.831 445 D CB -0.069 40.693 40.800 -0.062 0.000 0.974 445 D HN 0.766 nan 8.370 nan 0.000 0.469 446 K N -0.088 120.193 120.400 -0.199 0.000 2.323 446 K HA 0.131 4.453 4.320 0.003 0.000 0.197 446 K C 1.347 177.797 176.600 -0.250 0.000 1.043 446 K CA 0.474 56.644 56.287 -0.195 0.000 0.997 446 K CB 0.213 32.615 32.500 -0.164 0.000 0.807 446 K HN 0.130 nan 8.250 nan 0.000 0.497 447 L N 0.992 122.001 121.223 -0.357 0.000 2.693 447 L HA 0.311 4.653 4.340 0.003 0.000 0.235 447 L C 0.451 177.192 176.870 -0.214 0.000 1.127 447 L CA -0.009 54.599 54.840 -0.387 0.000 0.914 447 L CB 0.487 42.082 42.059 -0.773 0.000 1.193 447 L HN 0.493 nan 8.230 nan 0.000 0.502 448 G N -0.303 108.380 108.800 -0.195 0.000 2.795 448 G HA2 -0.242 3.720 3.960 0.003 0.000 0.664 448 G HA3 -0.242 3.720 3.960 0.003 0.000 0.664 448 G C 0.088 174.956 174.900 -0.054 0.000 1.381 448 G CA -0.442 44.569 45.100 -0.150 0.000 0.853 448 G HN 0.206 nan 8.290 nan 0.000 0.545 449 H N 0.494 119.616 119.070 0.086 0.000 2.529 449 H HA 0.055 4.613 4.556 0.003 0.000 0.277 449 H C 1.549 176.923 175.328 0.077 0.000 0.999 449 H CA 1.396 57.495 56.048 0.085 0.000 1.256 449 H CB 0.104 29.891 29.762 0.041 0.000 1.402 449 H HN 0.827 nan 8.280 nan 0.000 0.566 450 D N 1.555 122.073 120.400 0.196 0.000 2.737 450 D HA -0.148 4.494 4.640 0.003 0.000 0.238 450 D C 1.249 177.562 176.300 0.022 0.000 1.157 450 D CA 0.646 54.723 54.000 0.127 0.000 0.694 450 D CB -0.453 40.367 40.800 0.033 0.000 1.021 450 D HN 0.533 nan 8.370 nan 0.000 0.420 451 E N -0.501 119.718 120.200 0.033 0.000 2.150 451 E HA -0.100 4.252 4.350 0.003 0.000 0.193 451 E C 2.169 178.743 176.600 -0.044 0.000 0.985 451 E CA 1.231 57.624 56.400 -0.011 0.000 0.814 451 E CB -0.431 29.260 29.700 -0.015 0.000 0.752 451 E HN 0.528 nan 8.360 nan 0.000 0.466 452 G N 1.425 110.174 108.800 -0.085 0.000 2.920 452 G HA2 -0.134 3.828 3.960 0.003 0.000 0.208 452 G HA3 -0.134 3.828 3.960 0.003 0.000 0.208 452 G C 0.613 175.474 174.900 -0.065 0.000 1.159 452 G CA 0.192 45.236 45.100 -0.092 0.000 0.784 452 G HN 0.068 nan 8.290 nan 0.000 0.535 453 K N -0.641 119.660 120.400 -0.164 0.000 3.584 453 K HA -0.248 4.074 4.320 0.003 0.000 0.300 453 K C 1.270 177.681 176.600 -0.315 0.000 1.285 453 K CA 1.746 57.844 56.287 -0.315 0.000 1.008 453 K CB -1.448 30.695 32.500 -0.595 0.000 1.271 453 K HN 0.556 nan 8.250 nan 0.000 0.447 454 E N 0.621 120.653 120.200 -0.279 0.000 2.150 454 E HA -0.120 4.232 4.350 0.003 0.000 0.193 454 E C 1.780 178.211 176.600 -0.281 0.000 0.985 454 E CA 1.762 57.994 56.400 -0.280 0.000 0.814 454 E CB -0.357 29.157 29.700 -0.310 0.000 0.752 454 E HN 0.704 nan 8.360 nan 0.000 0.466 455 H N 0.200 119.188 119.070 -0.137 0.000 2.307 455 H HA 0.142 4.700 4.556 0.003 0.000 0.303 455 H C 2.083 177.260 175.328 -0.252 0.000 1.073 455 H CA 1.206 57.193 56.048 -0.102 0.000 1.338 455 H CB 0.072 29.850 29.762 0.027 0.000 1.389 455 H HN -0.045 nan 8.280 nan 0.000 0.503 456 R N 0.301 120.515 120.500 -0.476 0.000 2.080 456 R HA -0.138 4.204 4.340 0.003 0.000 0.236 456 R C 2.375 178.547 176.300 -0.215 0.000 1.137 456 R CA 1.517 57.281 56.100 -0.560 0.000 0.943 456 R CB -0.575 29.339 30.300 -0.643 0.000 0.846 456 R HN 0.130 nan 8.270 nan 0.000 0.431 457 V N 1.107 120.912 119.914 -0.180 0.000 2.282 457 V HA -0.312 3.810 4.120 0.003 0.000 0.249 457 V C 2.464 178.549 176.094 -0.014 0.000 1.057 457 V CA 2.087 64.345 62.300 -0.070 0.000 1.032 457 V CB -0.801 30.987 31.823 -0.057 0.000 0.645 457 V HN 0.483 nan 8.190 nan 0.000 0.447 458 A N -0.349 122.463 122.820 -0.013 0.000 1.940 458 A HA -0.158 4.164 4.320 0.003 0.000 0.219 458 A C 2.372 179.998 177.584 0.070 0.000 1.176 458 A CA 2.289 54.347 52.037 0.035 0.000 0.631 458 A CB -0.686 18.345 19.000 0.051 0.000 0.814 458 A HN 0.615 nan 8.150 nan 0.000 0.446 459 A N -0.695 122.173 122.820 0.080 0.000 1.897 459 A HA 0.241 4.563 4.320 0.003 0.000 0.215 459 A C 2.394 180.055 177.584 0.127 0.000 1.181 459 A CA 1.647 53.757 52.037 0.121 0.000 0.620 459 A CB -1.280 17.822 19.000 0.170 0.000 0.821 459 A HN 0.677 nan 8.150 nan 0.000 0.443 460 G N -0.317 108.533 108.800 0.083 0.000 2.433 460 G HA2 -0.146 3.816 3.960 0.003 0.000 0.216 460 G HA3 -0.146 3.816 3.960 0.003 0.000 0.216 460 G C 1.540 176.540 174.900 0.167 0.000 1.186 460 G CA 1.276 46.443 45.100 0.111 0.000 0.779 460 G HN 0.279 nan 8.290 nan 0.000 0.543 461 V N 0.941 120.922 119.914 0.111 0.000 2.287 461 V HA -0.191 3.931 4.120 0.003 0.000 0.248 461 V C 2.743 178.896 176.094 0.098 0.000 1.053 461 V CA 2.472 64.830 62.300 0.097 0.000 1.027 461 V CB -0.336 31.525 31.823 0.064 0.000 0.646 461 V HN 0.498 nan 8.190 nan 0.000 0.447 462 E N 0.080 120.342 120.200 0.103 0.000 2.085 462 E HA -0.271 4.081 4.350 0.003 0.000 0.194 462 E C 1.911 178.569 176.600 0.097 0.000 0.994 462 E CA 1.796 58.248 56.400 0.086 0.000 0.801 462 E CB -0.545 29.210 29.700 0.092 0.000 0.743 462 E HN 0.556 nan 8.360 nan 0.000 0.453 463 F N 0.524 120.483 119.950 0.015 0.000 2.134 463 F HA -0.106 4.423 4.527 0.003 0.000 0.299 463 F C 2.053 177.836 175.800 -0.028 0.000 1.097 463 F CA 1.750 59.752 58.000 0.004 0.000 1.264 463 F CB -0.610 38.411 39.000 0.036 0.000 1.001 463 F HN 0.118 nan 8.300 nan 0.000 0.479 464 A N 0.240 123.108 122.820 0.080 0.000 1.933 464 A HA -0.185 4.137 4.320 0.003 0.000 0.218 464 A C 2.288 179.777 177.584 -0.158 0.000 1.175 464 A CA 1.720 53.759 52.037 0.003 0.000 0.628 464 A CB -0.644 18.451 19.000 0.157 0.000 0.814 464 A HN 0.447 nan 8.150 nan 0.000 0.444 465 K N 0.079 120.418 120.400 -0.102 0.000 2.025 465 K HA -0.124 4.198 4.320 0.003 0.000 0.207 465 K C 2.502 178.981 176.600 -0.200 0.000 1.049 465 K CA 1.625 57.844 56.287 -0.114 0.000 0.933 465 K CB -0.237 32.231 32.500 -0.053 0.000 0.714 465 K HN 0.657 nan 8.250 nan 0.000 0.438 466 S N 0.970 116.527 115.700 -0.239 0.000 2.402 466 S HA -0.065 4.407 4.470 0.003 0.000 0.229 466 S C 1.732 176.093 174.600 -0.399 0.000 1.021 466 S CA 0.933 58.975 58.200 -0.262 0.000 0.974 466 S CB 0.007 63.086 63.200 -0.201 0.000 0.800 466 S HN 0.076 nan 8.310 nan 0.000 0.484 467 K N 0.791 120.793 120.400 -0.663 0.000 2.418 467 K HA 0.200 4.522 4.320 0.003 0.000 0.195 467 K C 1.520 177.675 176.600 -0.740 0.000 1.035 467 K CA 0.720 56.503 56.287 -0.839 0.000 1.003 467 K CB -0.477 31.198 32.500 -1.376 0.000 0.793 467 K HN 0.663 nan 8.250 nan 0.000 0.494 468 G N 0.886 109.378 108.800 -0.513 0.000 2.157 468 G HA2 -0.283 3.678 3.960 0.003 0.000 0.248 468 G HA3 -0.283 3.678 3.960 0.003 0.000 0.248 468 G C 0.592 175.413 174.900 -0.131 0.000 0.979 468 G CA 0.288 45.228 45.100 -0.267 0.000 0.650 468 G HN 0.199 nan 8.290 nan 0.000 0.529 469 Y N 0.027 120.280 120.300 -0.079 0.000 2.293 469 Y HA 0.280 4.832 4.550 0.003 0.000 0.291 469 Y C 1.879 177.750 175.900 -0.050 0.000 1.137 469 Y CA 0.699 58.762 58.100 -0.062 0.000 1.202 469 Y CB -0.487 37.918 38.460 -0.093 0.000 0.990 469 Y HN 0.744 nan 8.280 nan 0.000 0.537 470 V N -1.229 118.729 119.914 0.073 0.000 2.735 470 V HA 0.653 4.775 4.120 0.003 0.000 0.310 470 V C -0.846 175.242 176.094 -0.010 0.000 1.061 470 V CA -1.233 61.084 62.300 0.029 0.000 0.913 470 V CB 1.875 33.718 31.823 0.032 0.000 1.005 470 V HN 0.160 nan 8.190 nan 0.000 0.428 471 Q N 1.340 121.129 119.800 -0.018 0.000 2.572 471 Q HA 0.602 4.944 4.340 0.003 0.000 0.284 471 Q C -0.397 175.582 176.000 -0.034 0.000 1.091 471 Q CA -0.997 54.789 55.803 -0.028 0.000 0.840 471 Q CB 0.976 29.697 28.738 -0.029 0.000 1.433 471 Q HN 0.741 nan 8.270 nan 0.000 0.471 472 T N 0.667 115.200 114.554 -0.035 0.000 2.933 472 T HA 0.272 4.623 4.350 0.003 0.000 0.306 472 T C 1.107 175.769 174.700 -0.063 0.000 1.045 472 T CA 1.146 63.223 62.100 -0.039 0.000 1.143 472 T CB 0.006 68.855 68.868 -0.031 0.000 1.003 472 T HN 0.956 nan 8.240 nan 0.000 0.540 473 G N 2.633 111.384 108.800 -0.081 0.000 2.195 473 G HA2 -0.203 3.759 3.960 0.003 0.000 0.246 473 G HA3 -0.203 3.759 3.960 0.003 0.000 0.246 473 G C -0.108 174.646 174.900 -0.242 0.000 0.984 473 G CA -0.176 44.842 45.100 -0.137 0.000 0.633 473 G HN 0.694 nan 8.290 nan 0.000 0.525 474 D N -0.076 120.215 120.400 -0.181 0.000 2.329 474 D HA 0.516 5.158 4.640 0.003 0.000 0.246 474 D C 0.122 176.310 176.300 -0.186 0.000 1.111 474 D CA 0.050 53.926 54.000 -0.206 0.000 0.941 474 D CB 0.395 41.148 40.800 -0.078 0.000 1.169 474 D HN 0.137 nan 8.370 nan 0.000 0.441 475 Y N 0.079 120.374 120.300 -0.008 0.000 2.308 475 Y HA 0.273 4.825 4.550 0.003 0.000 0.329 475 Y C 0.458 176.346 175.900 -0.019 0.000 1.111 475 Y CA -0.971 57.120 58.100 -0.014 0.000 1.179 475 Y CB 1.218 39.666 38.460 -0.019 0.000 1.201 475 Y HN 0.195 nan 8.280 nan 0.000 0.483 476 C N 4.576 123.974 119.300 0.164 0.000 2.340 476 C HA 0.735 5.196 4.460 0.003 0.000 0.323 476 C C -0.672 174.343 174.990 0.042 0.000 1.260 476 C CA -0.725 58.340 59.018 0.077 0.000 1.464 476 C CB -0.601 27.177 27.740 0.064 0.000 2.156 476 C HN 0.625 nan 8.230 nan 0.000 0.476 477 V N 7.497 127.411 119.914 0.001 0.000 2.385 477 V HA 0.369 4.491 4.120 0.003 0.000 0.269 477 V C 0.133 176.206 176.094 -0.036 0.000 1.043 477 V CA -0.043 62.235 62.300 -0.037 0.000 0.906 477 V CB 1.226 33.008 31.823 -0.067 0.000 0.995 477 V HN 0.731 nan 8.190 nan 0.000 0.467 478 V N 7.124 127.011 119.914 -0.046 0.000 2.513 478 V HA 0.551 4.672 4.120 0.003 0.000 0.299 478 V C -0.152 175.862 176.094 -0.134 0.000 1.035 478 V CA -0.486 61.791 62.300 -0.039 0.000 0.889 478 V CB 1.910 33.740 31.823 0.011 0.000 0.988 478 V HN 0.659 nan 8.190 nan 0.000 0.440 479 I N 5.637 126.147 120.570 -0.099 0.000 2.466 479 I HA 0.714 4.886 4.170 0.003 0.000 0.289 479 I C -0.307 175.759 176.117 -0.084 0.000 1.026 479 I CA -0.262 60.945 61.300 -0.154 0.000 1.078 479 I CB 1.669 39.636 38.000 -0.056 0.000 1.249 479 I HN 1.043 nan 8.210 nan 0.000 0.429 480 H N 3.932 122.978 119.070 -0.040 0.000 2.916 480 H HA 0.780 5.338 4.556 0.003 0.000 0.260 480 H C -1.118 174.166 175.328 -0.075 0.000 1.502 480 H CA -0.926 55.092 56.048 -0.050 0.000 1.171 480 H CB 0.474 30.201 29.762 -0.058 0.000 1.885 480 H HN 0.529 nan 8.280 nan 0.000 0.641 481 A N 0.298 123.215 122.820 0.162 0.000 2.264 481 A HA 0.492 4.814 4.320 0.003 0.000 0.304 481 A C -0.223 177.412 177.584 0.085 0.000 1.100 481 A CA 0.039 52.082 52.037 0.010 0.000 0.839 481 A CB -0.061 18.882 19.000 -0.095 0.000 1.121 481 A HN 0.798 nan 8.150 nan 0.000 0.496 482 D N -0.750 119.619 120.400 -0.052 0.000 2.348 482 D HA 0.078 4.719 4.640 0.003 0.000 0.272 482 D C 0.557 176.827 176.300 -0.049 0.000 1.237 482 D CA 0.092 54.017 54.000 -0.125 0.000 1.042 482 D CB -0.137 40.569 40.800 -0.156 0.000 1.117 482 D HN 0.452 nan 8.370 nan 0.000 0.548 483 H N -1.754 117.304 119.070 -0.020 0.000 2.547 483 H HA 0.123 4.681 4.556 0.003 0.000 0.272 483 H C 1.390 176.695 175.328 -0.037 0.000 0.989 483 H CA 0.764 56.794 56.048 -0.030 0.000 1.214 483 H CB 0.196 29.944 29.762 -0.023 0.000 1.389 483 H HN 0.461 nan 8.280 nan 0.000 0.577 484 K N 0.184 120.617 120.400 0.056 0.000 2.286 484 K HA 0.110 4.432 4.320 0.003 0.000 0.203 484 K C 0.317 176.898 176.600 -0.031 0.000 1.078 484 K CA 0.127 56.422 56.287 0.014 0.000 0.957 484 K CB 0.713 33.219 32.500 0.010 0.000 1.018 484 K HN -0.131 nan 8.250 nan 0.000 0.484 485 V N 3.781 123.647 119.914 -0.081 0.000 2.655 485 V HA 0.060 4.182 4.120 0.003 0.000 0.300 485 V C -0.122 175.859 176.094 -0.188 0.000 1.044 485 V CA 0.227 62.424 62.300 -0.173 0.000 1.095 485 V CB 1.000 32.627 31.823 -0.326 0.000 0.952 485 V HN 0.209 nan 8.190 nan 0.000 0.485 486 K N 2.797 123.102 120.400 -0.158 0.000 2.375 486 K HA 0.668 4.990 4.320 0.003 0.000 0.249 486 K C 0.798 177.369 176.600 -0.049 0.000 0.942 486 K CA -0.005 56.224 56.287 -0.097 0.000 0.806 486 K CB 1.793 34.272 32.500 -0.036 0.000 1.227 486 K HN 0.859 nan 8.250 nan 0.000 0.430 487 G N 1.205 110.003 108.800 -0.003 0.000 2.254 487 G HA2 -0.271 3.691 3.960 0.003 0.000 0.225 487 G HA3 -0.271 3.691 3.960 0.003 0.000 0.225 487 G C -0.350 174.678 174.900 0.213 0.000 1.003 487 G CA 0.675 45.842 45.100 0.111 0.000 0.622 487 G HN 0.661 nan 8.290 nan 0.000 0.507 488 Y N -2.328 117.985 120.300 0.022 0.000 2.705 488 Y HA 0.793 5.345 4.550 0.003 0.000 0.332 488 Y C -0.262 175.653 175.900 0.026 0.000 1.221 488 Y CA -1.236 56.878 58.100 0.024 0.000 1.059 488 Y CB 0.715 39.187 38.460 0.021 0.000 1.298 488 Y HN 0.968 nan 8.280 nan 0.000 0.459 489 A N 2.033 124.925 122.820 0.120 0.000 2.260 489 A HA 0.373 4.694 4.320 0.003 0.000 0.308 489 A C -0.078 177.555 177.584 0.082 0.000 1.254 489 A CA -0.358 51.692 52.037 0.021 0.000 0.874 489 A CB -0.157 18.875 19.000 0.053 0.000 1.153 489 A HN 0.843 nan 8.150 nan 0.000 0.527 490 N N 2.184 120.849 118.700 -0.058 0.000 2.187 490 N HA 0.039 4.781 4.740 0.003 0.000 0.212 490 N C -0.024 175.467 175.510 -0.032 0.000 1.152 490 N CA 0.000 53.066 53.050 0.026 0.000 0.872 490 N CB 0.518 39.002 38.487 -0.005 0.000 1.025 490 N HN 0.745 nan 8.380 nan 0.000 0.514 491 Q N -0.002 119.742 119.800 -0.093 0.000 2.372 491 Q HA 0.415 4.757 4.340 0.003 0.000 0.273 491 Q C -1.678 174.198 176.000 -0.207 0.000 1.078 491 Q CA -0.484 55.226 55.803 -0.154 0.000 0.806 491 Q CB 2.311 30.928 28.738 -0.203 0.000 1.332 491 Q HN 0.047 nan 8.270 nan 0.000 0.435 492 T N 2.384 116.835 114.554 -0.172 0.000 2.893 492 T HA 0.740 5.092 4.350 0.003 0.000 0.291 492 T C -1.472 173.132 174.700 -0.160 0.000 1.028 492 T CA -0.480 61.518 62.100 -0.170 0.000 0.995 492 T CB 0.963 69.764 68.868 -0.112 0.000 1.051 492 T HN 0.648 nan 8.240 nan 0.000 0.470 493 R N 2.967 123.376 120.500 -0.153 0.000 2.564 493 R HA 0.539 4.880 4.340 0.003 0.000 0.284 493 R C -0.992 175.257 176.300 -0.085 0.000 1.031 493 R CA -0.649 55.384 56.100 -0.111 0.000 0.904 493 R CB 1.844 32.085 30.300 -0.098 0.000 1.199 493 R HN 0.519 nan 8.270 nan 0.000 0.443 494 I N 5.272 125.789 120.570 -0.088 0.000 2.291 494 I HA 0.229 4.401 4.170 0.003 0.000 0.290 494 I C -0.559 175.540 176.117 -0.030 0.000 1.050 494 I CA -0.730 60.514 61.300 -0.094 0.000 1.245 494 I CB 0.487 38.358 38.000 -0.214 0.000 1.405 494 I HN 0.353 nan 8.210 nan 0.000 0.478 495 L N 5.442 126.686 121.223 0.034 0.000 2.334 495 L HA 0.687 5.029 4.340 0.003 0.000 0.273 495 L C -0.663 176.303 176.870 0.160 0.000 1.013 495 L CA -0.891 53.996 54.840 0.079 0.000 0.816 495 L CB 0.937 43.026 42.059 0.050 0.000 1.278 495 L HN 0.310 nan 8.230 nan 0.000 0.431 496 L N 2.873 124.187 121.223 0.153 0.000 2.292 496 L HA 0.612 4.954 4.340 0.003 0.000 0.284 496 L C -0.062 176.839 176.870 0.053 0.000 1.065 496 L CA -0.225 54.690 54.840 0.125 0.000 0.806 496 L CB 1.545 43.666 42.059 0.104 0.000 1.175 496 L HN 0.680 nan 8.230 nan 0.000 0.431 497 V N 3.177 123.104 119.914 0.022 0.000 2.546 497 V HA 0.523 4.644 4.120 0.003 0.000 0.284 497 V C 0.117 176.209 176.094 -0.002 0.000 1.050 497 V CA -0.395 61.913 62.300 0.013 0.000 0.981 497 V CB 0.966 32.797 31.823 0.013 0.000 0.990 497 V HN 0.915 nan 8.190 nan 0.000 0.474 498 E N 0.000 120.202 120.200 0.004 0.000 2.725 498 E HA 0.000 4.352 4.350 0.003 0.000 0.291 498 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 498 E CB 0.000 29.703 29.700 0.005 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440