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_F 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 0.000 174.608 174.600 0.014 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 Q N 0.907 120.700 119.800 -0.012 0.000 2.096 2 Q HA -0.024 4.317 4.340 0.001 0.000 0.204 2 Q C 1.748 177.766 176.000 0.030 0.000 0.982 2 Q CA 2.340 58.142 55.803 -0.003 0.000 0.850 2 Q CB -0.500 28.210 28.738 -0.047 0.000 0.901 2 Q HN 0.728 nan 8.270 nan 0.000 0.422 3 L N -0.535 120.692 121.223 0.006 0.000 2.012 3 L HA -0.184 4.156 4.340 0.001 0.000 0.210 3 L C 2.201 179.080 176.870 0.014 0.000 1.073 3 L CA 1.484 56.325 54.840 0.001 0.000 0.748 3 L CB -0.569 41.485 42.059 -0.008 0.000 0.891 3 L HN 0.431 nan 8.230 nan 0.000 0.431 4 A N -1.252 121.586 122.820 0.030 0.000 1.933 4 A HA -0.316 4.004 4.320 0.001 0.000 0.218 4 A C 2.005 179.621 177.584 0.052 0.000 1.175 4 A CA 1.816 53.873 52.037 0.034 0.000 0.628 4 A CB -0.888 18.134 19.000 0.037 0.000 0.814 4 A HN 0.673 nan 8.150 nan 0.000 0.444 5 H N 0.629 119.692 119.070 -0.012 0.000 2.387 5 H HA -0.092 4.464 4.556 0.001 0.000 0.299 5 H C 1.843 177.160 175.328 -0.019 0.000 1.090 5 H CA 1.947 57.991 56.048 -0.006 0.000 1.332 5 H CB -0.093 29.667 29.762 -0.003 0.000 1.386 5 H HN 0.423 nan 8.280 nan 0.000 0.516 6 N N 0.286 118.950 118.700 -0.059 0.000 2.166 6 N HA -0.121 4.620 4.740 0.001 0.000 0.186 6 N C 1.945 177.381 175.510 -0.124 0.000 1.019 6 N CA 1.330 54.312 53.050 -0.113 0.000 0.856 6 N CB -0.311 38.140 38.487 -0.060 0.000 0.993 6 N HN 0.425 nan 8.380 nan 0.000 0.426 7 L N 0.403 121.576 121.223 -0.084 0.000 2.201 7 L HA -0.072 4.268 4.340 0.001 0.000 0.212 7 L C 2.162 178.983 176.870 -0.081 0.000 1.105 7 L CA 1.399 56.199 54.840 -0.066 0.000 0.775 7 L CB -1.003 41.035 42.059 -0.035 0.000 0.913 7 L HN 0.292 nan 8.230 nan 0.000 0.440 8 T N -2.370 112.113 114.554 -0.117 0.000 3.085 8 T HA 0.113 4.464 4.350 0.001 0.000 0.263 8 T C 0.874 175.489 174.700 -0.141 0.000 1.127 8 T CA -0.085 61.947 62.100 -0.113 0.000 1.103 8 T CB -0.387 68.419 68.868 -0.104 0.000 0.921 8 T HN 0.062 nan 8.240 nan 0.000 0.510 9 L N 1.715 122.822 121.223 -0.193 0.000 2.482 9 L HA 0.427 4.767 4.340 0.001 0.000 0.273 9 L C 0.564 177.361 176.870 -0.122 0.000 1.228 9 L CA -0.293 54.447 54.840 -0.166 0.000 0.827 9 L CB 0.671 42.629 42.059 -0.170 0.000 1.099 9 L HN 0.202 nan 8.230 nan 0.000 0.494 10 S N 0.321 115.951 115.700 -0.117 0.000 2.541 10 S HA 0.435 4.905 4.470 0.001 0.000 0.271 10 S C 0.348 174.817 174.600 -0.218 0.000 1.133 10 S CA -0.818 57.281 58.200 -0.168 0.000 0.876 10 S CB 1.537 64.686 63.200 -0.085 0.000 1.105 10 S HN 0.541 nan 8.310 nan 0.000 0.470 11 I N 0.609 120.913 120.570 -0.444 0.000 2.852 11 I HA 0.277 4.447 4.170 0.001 0.000 0.264 11 I C 0.785 176.738 176.117 -0.274 0.000 1.179 11 I CA 0.745 61.810 61.300 -0.393 0.000 1.480 11 I CB -0.257 37.476 38.000 -0.446 0.000 1.111 11 I HN 0.487 nan 8.210 nan 0.000 0.441 12 F N 1.749 121.704 119.950 0.008 0.000 2.780 12 F HA 0.199 4.726 4.527 0.001 0.000 0.299 12 F C 0.449 176.253 175.800 0.007 0.000 1.146 12 F CA -0.665 57.339 58.000 0.006 0.000 1.428 12 F CB -1.232 37.771 39.000 0.004 0.000 1.115 12 F HN 0.059 nan 8.300 nan 0.000 0.583 13 D N 1.461 121.930 120.400 0.115 0.000 2.345 13 D HA 0.200 4.841 4.640 0.001 0.000 0.247 13 D C -2.052 174.283 176.300 0.059 0.000 1.108 13 D CA -1.081 52.967 54.000 0.079 0.000 0.894 13 D CB 0.193 41.021 40.800 0.046 0.000 1.203 13 D HN -0.049 nan 8.370 nan 0.000 0.430 14 P HA 0.038 nan 4.420 nan 0.000 0.269 14 P C -0.385 176.935 177.300 0.032 0.000 1.209 14 P CA -0.492 62.632 63.100 0.041 0.000 0.776 14 P CB 0.423 32.147 31.700 0.039 0.000 0.876 15 V N -0.282 119.645 119.914 0.022 0.000 3.489 15 V HA 0.631 4.751 4.120 0.001 0.000 0.297 15 V C 0.471 176.576 176.094 0.017 0.000 1.071 15 V CA -0.952 61.353 62.300 0.009 0.000 1.074 15 V CB -0.327 31.489 31.823 -0.011 0.000 1.188 15 V HN 0.671 nan 8.190 nan 0.000 0.458 16 A N 1.317 124.134 122.820 -0.005 0.000 2.406 16 A HA 0.246 4.567 4.320 0.001 0.000 0.243 16 A C 1.195 178.820 177.584 0.068 0.000 1.082 16 A CA 0.137 52.186 52.037 0.020 0.000 0.786 16 A CB -0.415 18.530 19.000 -0.092 0.000 1.029 16 A HN 1.063 nan 8.150 nan 0.000 0.495 17 N N -0.546 118.261 118.700 0.177 0.000 2.515 17 N HA 0.014 4.755 4.740 0.001 0.000 0.185 17 N C -0.178 175.543 175.510 0.351 0.000 1.109 17 N CA 0.774 53.967 53.050 0.238 0.000 0.903 17 N CB -0.102 38.552 38.487 0.279 0.000 0.969 17 N HN 0.780 nan 8.380 nan 0.000 0.450 18 Y N -1.291 119.053 120.300 0.073 0.000 2.562 18 Y HA 0.526 5.077 4.550 0.001 0.000 0.345 18 Y C -1.137 174.770 175.900 0.012 0.000 1.045 18 Y CA -1.613 56.521 58.100 0.057 0.000 1.028 18 Y CB 1.316 39.728 38.460 -0.080 0.000 1.297 18 Y HN -0.272 nan 8.280 nan 0.000 0.463 19 R N 2.264 122.706 120.500 -0.097 0.000 2.338 19 R HA 0.708 5.048 4.340 0.001 0.000 0.317 19 R C -0.061 176.171 176.300 -0.113 0.000 0.968 19 R CA 0.171 56.152 56.100 -0.200 0.000 0.849 19 R CB 1.695 31.953 30.300 -0.069 0.000 1.128 19 R HN 1.069 nan 8.270 nan 0.000 0.448 20 A N 4.095 126.785 122.820 -0.216 0.000 1.903 20 A HA 0.190 4.510 4.320 0.001 0.000 0.213 20 A C 0.839 178.414 177.584 -0.015 0.000 1.185 20 A CA 0.899 52.915 52.037 -0.036 0.000 0.628 20 A CB -0.127 18.837 19.000 -0.060 0.000 0.830 20 A HN 0.736 nan 8.150 nan 0.000 0.446 21 A N 0.604 123.391 122.820 -0.054 0.000 2.407 21 A HA 0.530 4.851 4.320 0.001 0.000 0.248 21 A C 0.245 177.825 177.584 -0.007 0.000 1.082 21 A CA -0.336 51.680 52.037 -0.036 0.000 0.785 21 A CB 0.185 19.150 19.000 -0.059 0.000 1.020 21 A HN 0.376 nan 8.150 nan 0.000 0.489 22 R N 0.879 121.383 120.500 0.006 0.000 2.604 22 R HA 0.576 4.916 4.340 0.001 0.000 0.287 22 R C -1.026 175.288 176.300 0.025 0.000 0.970 22 R CA -0.465 55.650 56.100 0.025 0.000 0.946 22 R CB 1.296 31.620 30.300 0.039 0.000 1.127 22 R HN 0.688 nan 8.270 nan 0.000 0.473 23 I N 3.588 124.179 120.570 0.036 0.000 2.378 23 I HA 0.403 4.573 4.170 0.001 0.000 0.291 23 I C 0.108 176.260 176.117 0.058 0.000 0.992 23 I CA -0.547 60.776 61.300 0.038 0.000 1.154 23 I CB 1.422 39.443 38.000 0.035 0.000 1.315 23 I HN 0.291 nan 8.210 nan 0.000 0.448 24 I N 5.456 126.066 120.570 0.068 0.000 2.354 24 I HA 0.373 4.543 4.170 0.001 0.000 0.292 24 I C -0.643 175.530 176.117 0.092 0.000 0.989 24 I CA -0.414 60.948 61.300 0.104 0.000 1.188 24 I CB 1.450 39.543 38.000 0.156 0.000 1.342 24 I HN 0.533 nan 8.210 nan 0.000 0.457 25 C N 3.472 122.829 119.300 0.094 0.000 2.351 25 C HA 0.495 4.955 4.460 0.001 0.000 0.326 25 C C 0.740 175.792 174.990 0.104 0.000 1.272 25 C CA -0.723 58.346 59.018 0.084 0.000 1.650 25 C CB 1.069 28.849 27.740 0.066 0.000 2.257 25 C HN 0.796 nan 8.230 nan 0.000 0.505 26 T N 1.759 116.376 114.554 0.105 0.000 2.832 26 T HA 0.492 4.843 4.350 0.001 0.000 0.296 26 T C -0.197 174.572 174.700 0.115 0.000 0.968 26 T CA -0.327 61.848 62.100 0.126 0.000 1.107 26 T CB 0.188 69.132 68.868 0.126 0.000 0.916 26 T HN 0.409 nan 8.240 nan 0.000 0.517 27 I N 3.788 124.444 120.570 0.143 0.000 2.325 27 I HA 0.566 4.736 4.170 0.001 0.000 0.291 27 I C 0.974 177.209 176.117 0.195 0.000 1.019 27 I CA -0.208 61.177 61.300 0.142 0.000 1.302 27 I CB 0.311 38.388 38.000 0.129 0.000 1.401 27 I HN 1.012 nan 8.210 nan 0.000 0.485 28 G N 6.816 115.709 108.800 0.155 0.000 3.086 28 G HA2 0.545 4.506 3.960 0.001 0.000 0.282 28 G HA3 0.545 4.506 3.960 0.001 0.000 0.282 28 G C -2.412 172.599 174.900 0.185 0.000 1.343 28 G CA -0.712 44.497 45.100 0.181 0.000 0.895 28 G HN 0.286 nan 8.290 nan 0.000 0.557 29 P HA -0.031 nan 4.420 nan 0.000 0.218 29 P C 1.763 179.101 177.300 0.063 0.000 1.146 29 P CA 1.467 64.648 63.100 0.135 0.000 0.813 29 P CB 0.259 32.003 31.700 0.074 0.000 0.778 30 S N -1.883 113.840 115.700 0.038 0.000 2.527 30 S HA -0.012 4.458 4.470 0.001 0.000 0.222 30 S C 1.334 175.942 174.600 0.013 0.000 0.985 30 S CA 1.448 59.655 58.200 0.011 0.000 0.921 30 S CB -0.598 62.597 63.200 -0.008 0.000 0.772 30 S HN 0.346 nan 8.310 nan 0.000 0.529 31 T N -1.937 112.635 114.554 0.029 0.000 3.144 31 T HA 0.283 4.633 4.350 0.001 0.000 0.290 31 T C 1.077 175.787 174.700 0.017 0.000 0.966 31 T CA -0.397 61.718 62.100 0.025 0.000 0.907 31 T CB 0.165 69.055 68.868 0.036 0.000 1.152 31 T HN 0.126 nan 8.240 nan 0.000 0.532 32 Q N 2.241 122.043 119.800 0.005 0.000 2.187 32 Q HA 0.037 4.377 4.340 0.001 0.000 0.199 32 Q C 1.107 177.076 176.000 -0.052 0.000 0.957 32 Q CA 0.694 56.469 55.803 -0.046 0.000 0.857 32 Q CB 0.049 28.707 28.738 -0.132 0.000 0.929 32 Q HN 0.675 nan 8.270 nan 0.000 0.453 33 S N -0.533 115.147 115.700 -0.034 0.000 2.560 33 S HA -0.027 4.444 4.470 0.001 0.000 0.284 33 S C 1.142 175.730 174.600 -0.020 0.000 1.327 33 S CA -0.100 58.083 58.200 -0.029 0.000 1.055 33 S CB 1.475 64.664 63.200 -0.019 0.000 0.868 33 S HN 0.203 nan 8.310 nan 0.000 0.506 34 V N 2.025 121.927 119.914 -0.020 0.000 2.453 34 V HA -0.175 3.945 4.120 0.001 0.000 0.252 34 V C 2.542 178.633 176.094 -0.005 0.000 1.068 34 V CA 2.808 65.100 62.300 -0.012 0.000 1.070 34 V CB -0.950 30.865 31.823 -0.013 0.000 0.664 34 V HN 1.062 nan 8.190 nan 0.000 0.461 35 E N 0.311 120.508 120.200 -0.004 0.000 2.072 35 E HA -0.055 4.296 4.350 0.001 0.000 0.191 35 E C 2.120 178.723 176.600 0.005 0.000 0.985 35 E CA 1.615 58.015 56.400 0.001 0.000 0.801 35 E CB -0.560 29.140 29.700 -0.000 0.000 0.750 35 E HN 0.671 nan 8.360 nan 0.000 0.452 36 A N 0.137 122.958 122.820 0.003 0.000 1.969 36 A HA -0.084 4.236 4.320 0.001 0.000 0.218 36 A C 2.218 179.810 177.584 0.013 0.000 1.169 36 A CA 1.080 53.122 52.037 0.008 0.000 0.635 36 A CB -0.574 18.429 19.000 0.005 0.000 0.810 36 A HN 0.313 nan 8.150 nan 0.000 0.445 37 L N -0.709 120.520 121.223 0.010 0.000 2.093 37 L HA -0.154 4.186 4.340 0.001 0.000 0.208 37 L C 2.540 179.420 176.870 0.016 0.000 1.085 37 L CA 1.381 56.229 54.840 0.014 0.000 0.755 37 L CB -0.341 41.723 42.059 0.008 0.000 0.904 37 L HN 0.318 nan 8.230 nan 0.000 0.435 38 K N -0.052 120.355 120.400 0.013 0.000 2.097 38 K HA -0.108 4.212 4.320 0.001 0.000 0.206 38 K C 2.135 178.747 176.600 0.020 0.000 1.049 38 K CA 1.246 57.542 56.287 0.015 0.000 0.933 38 K CB -0.447 32.059 32.500 0.011 0.000 0.717 38 K HN 0.400 nan 8.250 nan 0.000 0.442 39 G N 1.677 110.489 108.800 0.020 0.000 2.446 39 G HA2 -0.249 3.712 3.960 0.001 0.000 0.217 39 G HA3 -0.249 3.712 3.960 0.001 0.000 0.217 39 G C 1.436 176.355 174.900 0.031 0.000 1.168 39 G CA 0.620 45.735 45.100 0.026 0.000 0.771 39 G HN 0.047 nan 8.290 nan 0.000 0.551 40 L N 0.635 121.877 121.223 0.031 0.000 2.012 40 L HA 0.005 4.346 4.340 0.001 0.000 0.210 40 L C 2.889 179.781 176.870 0.036 0.000 1.073 40 L CA 1.201 56.063 54.840 0.036 0.000 0.748 40 L CB -0.602 41.479 42.059 0.036 0.000 0.891 40 L HN 0.241 nan 8.230 nan 0.000 0.431 41 I N -1.268 119.322 120.570 0.032 0.000 2.127 41 I HA -0.366 3.804 4.170 0.001 0.000 0.241 41 I C 2.504 178.642 176.117 0.035 0.000 1.075 41 I CA 1.327 62.647 61.300 0.034 0.000 1.334 41 I CB -0.414 37.603 38.000 0.029 0.000 1.040 41 I HN 0.361 nan 8.210 nan 0.000 0.405 42 Q N 0.135 119.954 119.800 0.031 0.000 2.170 42 Q HA -0.162 4.179 4.340 0.001 0.000 0.203 42 Q C 2.360 178.378 176.000 0.030 0.000 0.976 42 Q CA 1.687 57.507 55.803 0.030 0.000 0.858 42 Q CB -0.072 28.681 28.738 0.025 0.000 0.907 42 Q HN 0.452 nan 8.270 nan 0.000 0.433 43 S N -1.273 114.447 115.700 0.033 0.000 2.436 43 S HA 0.042 4.512 4.470 0.001 0.000 0.228 43 S C 1.196 175.816 174.600 0.033 0.000 1.014 43 S CA 0.941 59.162 58.200 0.034 0.000 0.950 43 S CB 0.542 63.767 63.200 0.043 0.000 0.784 43 S HN 0.623 nan 8.310 nan 0.000 0.504 44 G N 0.818 109.641 108.800 0.037 0.000 2.407 44 G HA2 -0.108 3.853 3.960 0.001 0.000 0.210 44 G HA3 -0.108 3.853 3.960 0.001 0.000 0.210 44 G C -0.098 174.827 174.900 0.043 0.000 1.015 44 G CA -0.400 44.724 45.100 0.039 0.000 0.807 44 G HN 0.337 nan 8.290 nan 0.000 0.539 45 M N 1.113 120.740 119.600 0.044 0.000 2.238 45 M HA 0.549 5.029 4.480 0.001 0.000 0.347 45 M C 0.949 177.279 176.300 0.049 0.000 1.173 45 M CA 0.711 56.039 55.300 0.048 0.000 1.147 45 M CB 1.028 33.656 32.600 0.047 0.000 1.547 45 M HN -0.016 nan 8.290 nan 0.000 0.455 46 S N 2.592 118.324 115.700 0.053 0.000 2.593 46 S HA 0.262 4.732 4.470 0.001 0.000 0.235 46 S C -0.479 174.152 174.600 0.051 0.000 1.059 46 S CA -0.401 57.831 58.200 0.053 0.000 0.953 46 S CB 0.820 64.054 63.200 0.058 0.000 0.897 46 S HN 0.616 nan 8.310 nan 0.000 0.507 47 V N 1.671 121.623 119.914 0.063 0.000 2.686 47 V HA 0.767 4.888 4.120 0.001 0.000 0.306 47 V C -0.777 175.356 176.094 0.064 0.000 1.065 47 V CA -1.189 61.149 62.300 0.064 0.000 0.894 47 V CB 1.529 33.419 31.823 0.112 0.000 1.004 47 V HN 0.250 nan 8.190 nan 0.000 0.424 48 A N 4.325 127.166 122.820 0.034 0.000 2.260 48 A HA 0.643 4.964 4.320 0.001 0.000 0.312 48 A C 0.131 177.732 177.584 0.027 0.000 1.321 48 A CA -0.408 51.655 52.037 0.044 0.000 0.928 48 A CB 0.157 19.178 19.000 0.035 0.000 1.158 48 A HN 0.855 nan 8.150 nan 0.000 0.542 49 R N 3.175 123.725 120.500 0.083 0.000 2.340 49 R HA 0.516 4.857 4.340 0.001 0.000 0.300 49 R C -0.780 175.593 176.300 0.122 0.000 1.069 49 R CA -0.078 56.076 56.100 0.089 0.000 0.984 49 R CB 0.427 30.875 30.300 0.247 0.000 1.003 49 R HN 0.749 nan 8.270 nan 0.000 0.459 50 M N 4.280 123.940 119.600 0.099 0.000 2.023 50 M HA 0.194 4.674 4.480 0.001 0.000 0.325 50 M C -0.568 175.842 176.300 0.182 0.000 0.963 50 M CA -0.817 54.581 55.300 0.163 0.000 0.928 50 M CB 1.533 34.251 32.600 0.196 0.000 1.429 50 M HN 0.425 nan 8.290 nan 0.000 0.404 51 N N 2.201 121.041 118.700 0.233 0.000 2.401 51 N HA 0.154 4.894 4.740 0.001 0.000 0.255 51 N C -0.463 175.205 175.510 0.264 0.000 1.110 51 N CA 0.070 53.297 53.050 0.295 0.000 0.949 51 N CB 0.369 39.072 38.487 0.360 0.000 1.110 51 N HN 0.451 nan 8.380 nan 0.000 0.490 52 F N 1.163 121.105 119.950 -0.013 0.000 2.731 52 F HA 0.148 4.675 4.527 0.001 0.000 0.304 52 F C 1.968 177.812 175.800 0.072 0.000 1.133 52 F CA 0.031 58.044 58.000 0.020 0.000 1.380 52 F CB 0.049 39.028 39.000 -0.035 0.000 1.079 52 F HN 0.442 nan 8.300 nan 0.000 0.550 53 S N -1.696 114.084 115.700 0.133 0.000 2.470 53 S HA -0.001 4.470 4.470 0.001 0.000 0.225 53 S C 0.211 174.573 174.600 -0.397 0.000 1.006 53 S CA 0.546 58.661 58.200 -0.142 0.000 0.934 53 S CB -0.234 62.806 63.200 -0.268 0.000 0.778 53 S HN 0.376 nan 8.310 nan 0.000 0.517 54 H N -0.948 118.193 119.070 0.118 0.000 2.797 54 H HA 0.630 5.187 4.556 0.001 0.000 0.362 54 H C 0.808 176.102 175.328 -0.056 0.000 1.183 54 H CA -0.186 55.872 56.048 0.016 0.000 1.197 54 H CB 0.449 30.203 29.762 -0.013 0.000 1.835 54 H HN 0.210 nan 8.280 nan 0.000 0.567 55 G N 0.196 108.888 108.800 -0.181 0.000 2.692 55 G HA2 -0.030 3.930 3.960 0.001 0.000 0.248 55 G HA3 -0.030 3.930 3.960 0.001 0.000 0.248 55 G C -0.208 174.549 174.900 -0.239 0.000 1.340 55 G CA -0.024 44.773 45.100 -0.506 0.000 0.896 55 G HN 1.218 nan 8.290 nan 0.000 0.570 56 S N -3.023 112.547 115.700 -0.217 0.000 2.697 56 S HA 0.655 5.125 4.470 0.001 0.000 0.289 56 S C 0.830 175.422 174.600 -0.013 0.000 1.149 56 S CA 0.354 58.521 58.200 -0.055 0.000 0.850 56 S CB 1.455 64.635 63.200 -0.034 0.000 1.151 56 S HN 0.858 nan 8.310 nan 0.000 0.491 57 H N 0.296 119.246 119.070 -0.201 0.000 2.357 57 H HA -0.153 4.403 4.556 0.001 0.000 0.296 57 H C 1.932 177.168 175.328 -0.153 0.000 1.108 57 H CA 2.207 58.030 56.048 -0.375 0.000 1.273 57 H CB 0.092 29.504 29.762 -0.583 0.000 1.367 57 H HN 0.824 nan 8.280 nan 0.000 0.498 58 E N 0.320 120.555 120.200 0.058 0.000 2.051 58 E HA -0.215 4.135 4.350 0.001 0.000 0.192 58 E C 2.059 178.690 176.600 0.051 0.000 0.991 58 E CA 0.973 57.413 56.400 0.066 0.000 0.799 58 E CB -0.134 29.594 29.700 0.045 0.000 0.748 58 E HN 0.451 nan 8.360 nan 0.000 0.449 59 Y N 0.553 120.780 120.300 -0.121 0.000 2.114 59 Y HA -0.258 4.292 4.550 0.001 0.000 0.284 59 Y C 2.265 178.047 175.900 -0.198 0.000 1.143 59 Y CA 2.128 60.106 58.100 -0.204 0.000 1.135 59 Y CB -0.140 38.113 38.460 -0.345 0.000 0.980 59 Y HN 0.198 nan 8.280 nan 0.000 0.499 60 H N -0.702 118.422 119.070 0.089 0.000 2.495 60 H HA -0.111 4.446 4.556 0.001 0.000 0.287 60 H C 2.006 177.417 175.328 0.139 0.000 1.033 60 H CA 1.441 57.523 56.048 0.056 0.000 1.307 60 H CB -0.126 29.567 29.762 -0.114 0.000 1.401 60 H HN 0.419 nan 8.280 nan 0.000 0.555 61 Q N 0.802 120.768 119.800 0.277 0.000 2.079 61 Q HA -0.089 4.251 4.340 0.001 0.000 0.200 61 Q C 2.041 178.099 176.000 0.097 0.000 0.974 61 Q CA 1.882 57.853 55.803 0.280 0.000 0.840 61 Q CB -0.170 28.759 28.738 0.319 0.000 0.898 61 Q HN 0.295 nan 8.270 nan 0.000 0.430 62 T N -0.208 114.341 114.554 -0.008 0.000 2.684 62 T HA -0.177 4.173 4.350 0.001 0.000 0.267 62 T C 1.736 176.388 174.700 -0.079 0.000 1.036 62 T CA 1.868 63.919 62.100 -0.082 0.000 1.148 62 T CB -0.781 67.969 68.868 -0.197 0.000 0.863 62 T HN 0.404 nan 8.240 nan 0.000 0.436 63 T N 2.368 116.864 114.554 -0.096 0.000 2.635 63 T HA -0.072 4.279 4.350 0.001 0.000 0.267 63 T C 1.997 176.707 174.700 0.016 0.000 1.040 63 T CA 1.317 63.396 62.100 -0.035 0.000 1.156 63 T CB -0.595 68.298 68.868 0.041 0.000 0.863 63 T HN 0.340 nan 8.240 nan 0.000 0.430 64 I N 1.733 122.335 120.570 0.053 0.000 2.118 64 I HA -0.271 3.899 4.170 0.001 0.000 0.241 64 I C 2.406 178.523 176.117 0.000 0.000 1.070 64 I CA 1.269 62.586 61.300 0.029 0.000 1.327 64 I CB -0.513 37.505 38.000 0.030 0.000 1.034 64 I HN 0.201 nan 8.210 nan 0.000 0.405 65 N N 0.978 119.679 118.700 0.002 0.000 2.120 65 N HA -0.151 4.589 4.740 0.001 0.000 0.188 65 N C 1.590 177.091 175.510 -0.016 0.000 1.024 65 N CA 1.356 54.401 53.050 -0.009 0.000 0.852 65 N CB -0.706 37.778 38.487 -0.005 0.000 1.003 65 N HN 0.360 nan 8.380 nan 0.000 0.424 66 N N 0.340 119.028 118.700 -0.021 0.000 2.171 66 N HA -0.036 4.704 4.740 0.001 0.000 0.184 66 N C 1.828 177.328 175.510 -0.015 0.000 1.021 66 N CA 0.396 53.432 53.050 -0.023 0.000 0.854 66 N CB -0.522 37.943 38.487 -0.037 0.000 0.994 66 N HN -0.015 nan 8.380 nan 0.000 0.426 67 V N 1.230 121.138 119.914 -0.010 0.000 2.287 67 V HA -0.219 3.902 4.120 0.001 0.000 0.248 67 V C 2.215 178.302 176.094 -0.011 0.000 1.053 67 V CA 1.625 63.922 62.300 -0.005 0.000 1.027 67 V CB -0.355 31.469 31.823 0.001 0.000 0.646 67 V HN 0.273 nan 8.190 nan 0.000 0.447 68 R N -0.645 119.845 120.500 -0.018 0.000 2.092 68 R HA -0.188 4.152 4.340 0.001 0.000 0.231 68 R C 2.420 178.707 176.300 -0.021 0.000 1.119 68 R CA 1.575 57.660 56.100 -0.025 0.000 0.970 68 R CB -0.301 29.980 30.300 -0.032 0.000 0.864 68 R HN 0.591 nan 8.270 nan 0.000 0.440 69 Q N 0.316 120.105 119.800 -0.017 0.000 2.016 69 Q HA -0.146 4.194 4.340 0.001 0.000 0.200 69 Q C 2.099 178.093 176.000 -0.010 0.000 0.978 69 Q CA 1.644 57.439 55.803 -0.014 0.000 0.833 69 Q CB -0.085 28.644 28.738 -0.014 0.000 0.895 69 Q HN 0.371 nan 8.270 nan 0.000 0.427 70 A N 0.829 123.644 122.820 -0.008 0.000 1.883 70 A HA -0.187 4.133 4.320 0.001 0.000 0.217 70 A C 2.271 179.855 177.584 -0.001 0.000 1.186 70 A CA 1.921 53.956 52.037 -0.003 0.000 0.624 70 A CB -1.053 17.947 19.000 0.000 0.000 0.822 70 A HN 0.560 nan 8.150 nan 0.000 0.444 71 A N -0.303 122.514 122.820 -0.004 0.000 1.902 71 A HA 0.169 4.489 4.320 0.001 0.000 0.217 71 A C 2.505 180.085 177.584 -0.007 0.000 1.181 71 A CA 2.090 54.125 52.037 -0.004 0.000 0.623 71 A CB -1.001 17.991 19.000 -0.012 0.000 0.818 71 A HN 1.091 nan 8.150 nan 0.000 0.443 72 A N -0.175 122.638 122.820 -0.013 0.000 1.902 72 A HA -0.183 4.138 4.320 0.001 0.000 0.217 72 A C 1.903 179.485 177.584 -0.005 0.000 1.181 72 A CA 1.728 53.757 52.037 -0.014 0.000 0.623 72 A CB -0.504 18.486 19.000 -0.018 0.000 0.818 72 A HN 0.627 nan 8.150 nan 0.000 0.443 73 E N -0.628 119.571 120.200 -0.002 0.000 2.274 73 E HA 0.012 4.363 4.350 0.001 0.000 0.194 73 E C 1.483 178.087 176.600 0.007 0.000 0.996 73 E CA 0.620 57.020 56.400 0.001 0.000 0.840 73 E CB -0.092 29.609 29.700 0.001 0.000 0.772 73 E HN 0.611 nan 8.360 nan 0.000 0.491 74 L N -0.832 120.397 121.223 0.009 0.000 2.585 74 L HA 0.216 4.556 4.340 0.001 0.000 0.226 74 L C 1.167 178.050 176.870 0.022 0.000 1.113 74 L CA 0.190 55.040 54.840 0.016 0.000 0.876 74 L CB 0.338 42.408 42.059 0.019 0.000 1.072 74 L HN 0.208 nan 8.230 nan 0.000 0.468 75 G N 1.320 110.130 108.800 0.018 0.000 2.198 75 G HA2 -0.223 3.737 3.960 0.001 0.000 0.257 75 G HA3 -0.223 3.737 3.960 0.001 0.000 0.257 75 G C 0.070 174.989 174.900 0.032 0.000 1.042 75 G CA 0.356 45.471 45.100 0.023 0.000 0.791 75 G HN 0.272 nan 8.290 nan 0.000 0.502 76 V N -4.059 115.869 119.914 0.023 0.000 3.155 76 V HA 0.847 4.968 4.120 0.001 0.000 0.313 76 V C -0.233 175.862 176.094 0.002 0.000 1.162 76 V CA -1.888 60.429 62.300 0.027 0.000 1.048 76 V CB 2.125 33.974 31.823 0.043 0.000 1.092 76 V HN 0.126 nan 8.190 nan 0.000 0.447 77 N N 2.069 120.769 118.700 -0.000 0.000 2.444 77 N HA 0.545 5.286 4.740 0.001 0.000 0.262 77 N C -1.213 174.293 175.510 -0.006 0.000 0.974 77 N CA -0.275 52.761 53.050 -0.022 0.000 0.933 77 N CB 1.673 40.135 38.487 -0.041 0.000 1.137 77 N HN 0.572 nan 8.380 nan 0.000 0.498 78 I N 1.491 122.054 120.570 -0.012 0.000 2.378 78 I HA 0.327 4.498 4.170 0.001 0.000 0.291 78 I C 0.686 176.795 176.117 -0.013 0.000 0.992 78 I CA -1.102 60.197 61.300 -0.001 0.000 1.154 78 I CB 1.026 39.029 38.000 0.005 0.000 1.315 78 I HN 0.352 nan 8.210 nan 0.000 0.448 79 A N 7.637 130.453 122.820 -0.006 0.000 2.425 79 A HA 0.564 4.884 4.320 0.001 0.000 0.249 79 A C -0.081 177.479 177.584 -0.039 0.000 1.084 79 A CA -0.072 51.952 52.037 -0.022 0.000 0.781 79 A CB 0.173 19.170 19.000 -0.005 0.000 1.019 79 A HN 0.650 nan 8.150 nan 0.000 0.490 80 I N 1.674 122.202 120.570 -0.070 0.000 2.362 80 I HA 0.499 4.669 4.170 0.001 0.000 0.289 80 I C 0.402 176.416 176.117 -0.171 0.000 0.994 80 I CA -0.045 61.201 61.300 -0.090 0.000 1.158 80 I CB 1.742 39.700 38.000 -0.070 0.000 1.315 80 I HN 0.686 nan 8.210 nan 0.000 0.451 81 A N 7.412 130.080 122.820 -0.254 0.000 2.331 81 A HA 0.712 5.032 4.320 0.001 0.000 0.320 81 A C -1.042 176.284 177.584 -0.429 0.000 1.138 81 A CA -0.508 51.212 52.037 -0.529 0.000 0.790 81 A CB 1.211 19.558 19.000 -1.089 0.000 1.206 81 A HN 0.744 nan 8.150 nan 0.000 0.470 82 L N 2.702 123.677 121.223 -0.412 0.000 2.265 82 L HA 0.367 4.707 4.340 0.001 0.000 0.289 82 L C -0.794 175.928 176.870 -0.246 0.000 1.033 82 L CA -0.493 54.158 54.840 -0.316 0.000 0.814 82 L CB 0.912 42.729 42.059 -0.403 0.000 1.203 82 L HN 0.719 nan 8.230 nan 0.000 0.423 83 D N 3.883 124.244 120.400 -0.064 0.000 2.329 83 D HA 0.170 4.810 4.640 0.001 0.000 0.232 83 D C -0.059 176.301 176.300 0.099 0.000 1.088 83 D CA -0.186 53.879 54.000 0.109 0.000 0.835 83 D CB 1.416 42.365 40.800 0.249 0.000 1.078 83 D HN 0.587 nan 8.370 nan 0.000 0.495 84 T N 1.086 115.683 114.554 0.072 0.000 2.788 84 T HA 0.199 4.549 4.350 0.001 0.000 0.287 84 T C 1.434 176.227 174.700 0.155 0.000 1.007 84 T CA -0.375 61.769 62.100 0.073 0.000 1.005 84 T CB 1.617 70.518 68.868 0.056 0.000 1.012 84 T HN 0.295 nan 8.240 nan 0.000 0.530 85 K N 0.801 121.296 120.400 0.158 0.000 1.984 85 K HA 0.235 4.555 4.320 0.001 0.000 0.209 85 K C 1.419 178.141 176.600 0.204 0.000 1.046 85 K CA 0.966 57.353 56.287 0.168 0.000 0.934 85 K CB -1.059 31.522 32.500 0.135 0.000 0.717 85 K HN 1.033 nan 8.250 nan 0.000 0.438 86 G N 1.033 109.934 108.800 0.168 0.000 2.796 86 G HA2 -0.193 3.767 3.960 0.001 0.000 0.226 86 G HA3 -0.193 3.767 3.960 0.001 0.000 0.226 86 G C -2.711 172.252 174.900 0.105 0.000 1.381 86 G CA -0.733 44.478 45.100 0.186 0.000 0.867 86 G HN 0.060 nan 8.290 nan 0.000 0.552 87 P HA 0.279 nan 4.420 nan 0.000 0.249 87 P C -0.067 177.024 177.300 -0.349 0.000 1.737 87 P CA 0.589 63.644 63.100 -0.076 0.000 1.128 87 P CB -0.149 31.529 31.700 -0.037 0.000 1.942 88 E N 1.865 121.894 120.200 -0.286 0.000 2.339 88 E HA 0.671 5.022 4.350 0.001 0.000 0.262 88 E C -1.057 175.422 176.600 -0.201 0.000 0.934 88 E CA -1.208 54.927 56.400 -0.442 0.000 0.802 88 E CB 1.488 31.056 29.700 -0.220 0.000 1.275 88 E HN 0.023 nan 8.360 nan 0.000 0.427 89 I N 1.136 121.595 120.570 -0.186 0.000 2.418 89 I HA 0.447 4.617 4.170 0.001 0.000 0.287 89 I C -0.182 175.936 176.117 0.002 0.000 1.008 89 I CA -0.928 60.328 61.300 -0.072 0.000 1.104 89 I CB 1.393 39.318 38.000 -0.125 0.000 1.264 89 I HN 0.305 nan 8.210 nan 0.000 0.438 90 R N 2.834 123.354 120.500 0.033 0.000 2.832 90 R HA 0.596 4.936 4.340 0.001 0.000 0.271 90 R C -0.093 176.247 176.300 0.068 0.000 0.996 90 R CA -0.693 55.447 56.100 0.067 0.000 0.977 90 R CB 2.181 32.517 30.300 0.061 0.000 1.168 90 R HN 0.740 nan 8.270 nan 0.000 0.482 91 T N -1.881 112.746 114.554 0.122 0.000 2.847 91 T HA 0.451 4.801 4.350 0.001 0.000 0.279 91 T C 0.937 175.725 174.700 0.146 0.000 0.984 91 T CA -0.343 61.845 62.100 0.147 0.000 0.988 91 T CB 1.309 70.329 68.868 0.253 0.000 1.040 91 T HN 0.537 nan 8.240 nan 0.000 0.528 92 G N 0.118 109.030 108.800 0.186 0.000 2.514 92 G HA2 0.464 4.424 3.960 0.001 0.000 0.245 92 G HA3 0.464 4.424 3.960 0.001 0.000 0.245 92 G C -0.395 174.441 174.900 -0.107 0.000 1.488 92 G CA -0.681 44.536 45.100 0.194 0.000 1.063 92 G HN 0.860 nan 8.290 nan 0.000 0.557 93 Q N -1.528 118.172 119.800 -0.166 0.000 2.194 93 Q HA 0.613 4.954 4.340 0.001 0.000 0.245 93 Q C -1.463 174.276 176.000 -0.435 0.000 0.993 93 Q CA -0.362 55.335 55.803 -0.176 0.000 0.930 93 Q CB 1.984 30.706 28.738 -0.025 0.000 1.238 93 Q HN 0.395 nan 8.270 nan 0.000 0.486 94 F N -0.681 119.301 119.950 0.055 0.000 2.577 94 F HA 0.398 4.925 4.527 0.001 0.000 0.318 94 F C -0.543 175.279 175.800 0.037 0.000 1.065 94 F CA -1.241 56.788 58.000 0.047 0.000 0.929 94 F CB 1.393 40.392 39.000 -0.001 0.000 1.237 94 F HN 0.140 nan 8.300 nan 0.000 0.468 95 V N 2.076 122.131 119.914 0.235 0.000 2.439 95 V HA 0.426 4.547 4.120 0.001 0.000 0.271 95 V C 0.770 176.934 176.094 0.117 0.000 1.040 95 V CA 0.684 63.067 62.300 0.138 0.000 1.002 95 V CB 0.177 32.068 31.823 0.114 0.000 1.000 95 V HN 1.090 nan 8.190 nan 0.000 0.477 96 G N 3.573 112.421 108.800 0.080 0.000 2.175 96 G HA2 0.029 3.989 3.960 0.001 0.000 0.244 96 G HA3 0.029 3.989 3.960 0.001 0.000 0.244 96 G C 1.052 175.978 174.900 0.043 0.000 0.982 96 G CA 0.333 45.463 45.100 0.050 0.000 0.641 96 G HN 2.091 nan 8.290 nan 0.000 0.527 97 G N -0.614 108.232 108.800 0.078 0.000 2.254 97 G HA2 0.192 4.152 3.960 0.001 0.000 0.225 97 G HA3 0.192 4.152 3.960 0.001 0.000 0.225 97 G C 0.012 174.939 174.900 0.045 0.000 1.003 97 G CA 1.099 46.239 45.100 0.066 0.000 0.622 97 G HN 2.201 nan 8.290 nan 0.000 0.507 98 D N -1.183 119.202 120.400 -0.024 0.000 2.665 98 D HA 0.756 5.396 4.640 0.001 0.000 0.287 98 D C -0.442 175.659 176.300 -0.332 0.000 1.266 98 D CA 0.011 53.861 54.000 -0.249 0.000 0.830 98 D CB 1.049 41.713 40.800 -0.227 0.000 1.356 98 D HN 1.261 nan 8.370 nan 0.000 0.437 99 A N 0.324 122.775 122.820 -0.614 0.000 2.359 99 A HA 0.590 4.910 4.320 0.001 0.000 0.303 99 A C -1.030 176.349 177.584 -0.342 0.000 1.066 99 A CA -0.855 50.929 52.037 -0.423 0.000 0.730 99 A CB 1.641 20.346 19.000 -0.492 0.000 1.211 99 A HN 0.505 nan 8.150 nan 0.000 0.439 100 V N 4.680 124.479 119.914 -0.193 0.000 2.356 100 V HA 0.214 4.335 4.120 0.001 0.000 0.258 100 V C -0.046 175.986 176.094 -0.104 0.000 1.065 100 V CA -0.153 62.055 62.300 -0.155 0.000 0.935 100 V CB 0.319 32.080 31.823 -0.103 0.000 1.061 100 V HN 0.816 nan 8.190 nan 0.000 0.484 101 M N 4.344 123.877 119.600 -0.111 0.000 2.180 101 M HA 0.483 4.964 4.480 0.001 0.000 0.358 101 M C -0.006 176.280 176.300 -0.023 0.000 1.233 101 M CA -0.042 55.232 55.300 -0.044 0.000 1.114 101 M CB 0.678 33.262 32.600 -0.027 0.000 1.594 101 M HN 0.567 nan 8.290 nan 0.000 0.467 102 E N 1.382 121.577 120.200 -0.009 0.000 2.183 102 E HA 0.387 4.737 4.350 0.001 0.000 0.271 102 E C -0.467 176.129 176.600 -0.006 0.000 0.919 102 E CA -0.824 55.571 56.400 -0.009 0.000 0.781 102 E CB 2.358 32.052 29.700 -0.010 0.000 1.140 102 E HN 0.435 nan 8.360 nan 0.000 0.402 103 R N 1.510 122.005 120.500 -0.009 0.000 2.502 103 R HA 0.070 4.411 4.340 0.001 0.000 0.292 103 R C 0.736 177.029 176.300 -0.013 0.000 0.998 103 R CA 1.513 57.605 56.100 -0.013 0.000 1.056 103 R CB -0.191 30.099 30.300 -0.015 0.000 0.939 103 R HN 0.838 nan 8.270 nan 0.000 0.411 104 G N 2.193 110.983 108.800 -0.016 0.000 2.268 104 G HA2 -0.314 3.647 3.960 0.001 0.000 0.240 104 G HA3 -0.314 3.647 3.960 0.001 0.000 0.240 104 G C 0.084 174.971 174.900 -0.022 0.000 1.010 104 G CA 0.013 45.103 45.100 -0.017 0.000 0.618 104 G HN 0.953 nan 8.290 nan 0.000 0.516 105 A N 0.455 123.263 122.820 -0.020 0.000 2.440 105 A HA 0.648 4.969 4.320 0.001 0.000 0.251 105 A C 0.656 178.209 177.584 -0.052 0.000 1.089 105 A CA 1.269 53.291 52.037 -0.024 0.000 0.779 105 A CB 0.476 19.470 19.000 -0.009 0.000 1.022 105 A HN 0.982 nan 8.150 nan 0.000 0.492 106 T N 1.291 115.797 114.554 -0.081 0.000 2.884 106 T HA 0.435 4.786 4.350 0.001 0.000 0.298 106 T C -0.042 174.509 174.700 -0.249 0.000 0.998 106 T CA 0.393 62.383 62.100 -0.184 0.000 1.124 106 T CB -0.599 68.144 68.868 -0.208 0.000 0.931 106 T HN 1.371 nan 8.240 nan 0.000 0.531 107 C N 4.990 124.073 119.300 -0.361 0.000 2.898 107 C HA 0.798 5.259 4.460 0.001 0.000 0.304 107 C C -1.691 172.964 174.990 -0.558 0.000 1.237 107 C CA -1.262 57.568 59.018 -0.313 0.000 1.529 107 C CB 0.199 27.925 27.740 -0.023 0.000 2.021 107 C HN 0.823 nan 8.230 nan 0.000 0.474 108 Y N 2.227 122.454 120.300 -0.121 0.000 2.328 108 Y HA 0.560 5.110 4.550 0.001 0.000 0.336 108 Y C 0.541 176.212 175.900 -0.382 0.000 0.960 108 Y CA -0.756 57.222 58.100 -0.205 0.000 1.134 108 Y CB 1.660 40.019 38.460 -0.169 0.000 1.166 108 Y HN 0.803 nan 8.280 nan 0.000 0.464 109 V N 0.385 120.126 119.914 -0.288 0.000 2.481 109 V HA 0.758 4.878 4.120 0.001 0.000 0.286 109 V C -0.079 175.869 176.094 -0.243 0.000 1.042 109 V CA -0.367 61.662 62.300 -0.451 0.000 0.928 109 V CB 1.377 32.946 31.823 -0.424 0.000 0.986 109 V HN 0.774 nan 8.190 nan 0.000 0.462 110 T N 2.212 116.628 114.554 -0.231 0.000 2.908 110 T HA 0.539 4.890 4.350 0.001 0.000 0.290 110 T C 0.721 175.415 174.700 -0.010 0.000 1.034 110 T CA 0.276 62.298 62.100 -0.130 0.000 1.010 110 T CB 1.994 70.698 68.868 -0.273 0.000 1.068 110 T HN 0.914 nan 8.240 nan 0.000 0.481 111 T N 1.237 115.823 114.554 0.053 0.000 3.022 111 T HA 0.196 4.547 4.350 0.001 0.000 0.250 111 T C 0.372 175.260 174.700 0.314 0.000 1.060 111 T CA -0.270 61.890 62.100 0.100 0.000 1.013 111 T CB 0.047 68.937 68.868 0.037 0.000 0.982 111 T HN 0.536 nan 8.240 nan 0.000 0.508 112 D N 2.669 123.256 120.400 0.312 0.000 2.358 112 D HA 0.116 4.757 4.640 0.001 0.000 0.258 112 D C -1.817 174.654 176.300 0.285 0.000 1.223 112 D CA -2.050 52.136 54.000 0.310 0.000 0.886 112 D CB 1.808 42.820 40.800 0.353 0.000 1.120 112 D HN 0.015 nan 8.370 nan 0.000 0.482 113 P HA -0.054 nan 4.420 nan 0.000 0.228 113 P C 0.728 177.829 177.300 -0.331 0.000 1.151 113 P CA 0.580 63.461 63.100 -0.365 0.000 0.770 113 P CB 0.226 31.825 31.700 -0.167 0.000 0.786 114 A N -1.683 121.034 122.820 -0.172 0.000 2.172 114 A HA -0.058 4.262 4.320 0.001 0.000 0.216 114 A C 1.212 178.512 177.584 -0.473 0.000 1.154 114 A CA 0.951 52.796 52.037 -0.319 0.000 0.701 114 A CB -1.333 17.442 19.000 -0.374 0.000 0.789 114 A HN 0.164 nan 8.150 nan 0.000 0.465 115 F N -1.406 118.450 119.950 -0.156 0.000 2.639 115 F HA 0.403 4.930 4.527 0.001 0.000 0.302 115 F C 2.028 177.745 175.800 -0.139 0.000 1.097 115 F CA 0.133 58.083 58.000 -0.083 0.000 1.294 115 F CB 0.068 39.083 39.000 0.026 0.000 1.027 115 F HN 0.207 nan 8.300 nan 0.000 0.550 116 A N 0.675 123.341 122.820 -0.257 0.000 1.872 116 A HA -0.154 4.167 4.320 0.001 0.000 0.214 116 A C 2.113 179.618 177.584 -0.132 0.000 1.187 116 A CA 1.899 53.728 52.037 -0.348 0.000 0.614 116 A CB -0.567 18.012 19.000 -0.701 0.000 0.826 116 A HN 0.376 nan 8.150 nan 0.000 0.442 117 D N -0.500 119.821 120.400 -0.131 0.000 2.277 117 D HA -0.021 4.620 4.640 0.001 0.000 0.208 117 D C 0.379 176.652 176.300 -0.045 0.000 0.962 117 D CA 0.814 54.767 54.000 -0.079 0.000 0.865 117 D CB -0.072 40.679 40.800 -0.081 0.000 0.939 117 D HN 0.349 nan 8.370 nan 0.000 0.510 118 K N 0.016 120.398 120.400 -0.031 0.000 2.604 118 K HA 0.617 4.938 4.320 0.001 0.000 0.247 118 K C -0.550 176.102 176.600 0.086 0.000 0.956 118 K CA -0.542 55.758 56.287 0.022 0.000 0.896 118 K CB 2.348 34.857 32.500 0.015 0.000 1.131 118 K HN 0.101 nan 8.250 nan 0.000 0.440 119 G N 1.005 109.851 108.800 0.077 0.000 2.574 119 G HA2 0.651 4.612 3.960 0.001 0.000 0.299 119 G HA3 0.651 4.612 3.960 0.001 0.000 0.299 119 G C -0.640 174.468 174.900 0.348 0.000 1.298 119 G CA -0.476 44.722 45.100 0.163 0.000 0.952 119 G HN 0.428 nan 8.290 nan 0.000 0.477 120 T N -2.511 112.290 114.554 0.413 0.000 2.864 120 T HA 0.423 4.773 4.350 0.001 0.000 0.289 120 T C 1.311 176.257 174.700 0.410 0.000 1.082 120 T CA -0.367 61.956 62.100 0.371 0.000 1.009 120 T CB 1.839 70.846 68.868 0.232 0.000 1.234 120 T HN 0.665 nan 8.240 nan 0.000 0.526 121 K N 0.241 120.784 120.400 0.239 0.000 2.228 121 K HA -0.189 4.131 4.320 0.001 0.000 0.205 121 K C 0.844 177.598 176.600 0.256 0.000 1.045 121 K CA 2.014 58.416 56.287 0.192 0.000 0.931 121 K CB -0.382 32.164 32.500 0.078 0.000 0.727 121 K HN 0.502 nan 8.250 nan 0.000 0.458 122 D N 0.500 121.045 120.400 0.242 0.000 2.262 122 D HA 0.019 4.659 4.640 0.001 0.000 0.212 122 D C 0.139 176.584 176.300 0.241 0.000 0.964 122 D CA 0.821 54.947 54.000 0.210 0.000 0.875 122 D CB 0.362 41.273 40.800 0.184 0.000 0.996 122 D HN 0.167 nan 8.370 nan 0.000 0.497 123 K N 0.170 120.729 120.400 0.264 0.000 2.615 123 K HA 0.302 4.622 4.320 0.001 0.000 0.249 123 K C -1.649 175.092 176.600 0.235 0.000 0.977 123 K CA -0.497 55.879 56.287 0.148 0.000 0.833 123 K CB 1.122 33.652 32.500 0.050 0.000 1.208 123 K HN -0.099 nan 8.250 nan 0.000 0.443 124 F N 1.167 121.175 119.950 0.097 0.000 2.629 124 F HA 0.537 5.064 4.527 0.001 0.000 0.316 124 F C -1.461 174.386 175.800 0.078 0.000 1.081 124 F CA -1.362 56.680 58.000 0.070 0.000 0.954 124 F CB 0.643 39.692 39.000 0.082 0.000 1.337 124 F HN 0.362 nan 8.300 nan 0.000 0.474 125 Y N 2.281 122.674 120.300 0.155 0.000 2.320 125 Y HA 0.743 5.294 4.550 0.001 0.000 0.324 125 Y C -1.102 174.887 175.900 0.149 0.000 1.190 125 Y CA -1.333 56.819 58.100 0.087 0.000 1.215 125 Y CB 1.059 39.574 38.460 0.093 0.000 1.221 125 Y HN 0.645 nan 8.280 nan 0.000 0.486 126 I N 4.765 124.946 120.570 -0.648 0.000 2.498 126 I HA 0.180 4.350 4.170 0.001 0.000 0.290 126 I C -0.588 174.938 176.117 -0.986 0.000 1.032 126 I CA -0.797 60.164 61.300 -0.566 0.000 1.073 126 I CB 1.994 39.892 38.000 -0.170 0.000 1.251 126 I HN 0.723 nan 8.210 nan 0.000 0.426 127 D N 4.211 124.255 120.400 -0.592 0.000 2.352 127 D HA -0.082 4.558 4.640 0.001 0.000 0.236 127 D C -0.249 176.045 176.300 -0.010 0.000 1.148 127 D CA 0.029 53.862 54.000 -0.279 0.000 0.844 127 D CB -0.118 40.718 40.800 0.060 0.000 0.933 127 D HN 0.259 nan 8.370 nan 0.000 0.507 128 Y N 2.270 122.480 120.300 -0.150 0.000 2.367 128 Y HA 0.139 4.689 4.550 0.001 0.000 0.342 128 Y C 1.343 177.216 175.900 -0.044 0.000 0.979 128 Y CA -0.894 57.163 58.100 -0.072 0.000 1.161 128 Y CB 1.080 39.502 38.460 -0.063 0.000 1.155 128 Y HN -0.190 nan 8.280 nan 0.000 0.503 129 Q N 3.267 122.746 119.800 -0.535 0.000 2.082 129 Q HA -0.253 4.088 4.340 0.001 0.000 0.211 129 Q C -0.293 175.504 176.000 -0.338 0.000 1.002 129 Q CA 1.992 57.569 55.803 -0.378 0.000 0.868 129 Q CB -0.655 27.867 28.738 -0.360 0.000 0.931 129 Q HN 0.792 nan 8.270 nan 0.000 0.414 130 N N -0.517 117.868 118.700 -0.525 0.000 2.707 130 N HA 0.222 4.963 4.740 0.001 0.000 0.249 130 N C 0.391 175.873 175.510 -0.048 0.000 1.299 130 N CA -0.191 52.728 53.050 -0.219 0.000 0.769 130 N CB 0.098 38.496 38.487 -0.147 0.000 1.236 130 N HN 0.217 nan 8.380 nan 0.000 0.524 131 L N -2.229 119.059 121.223 0.108 0.000 2.418 131 L HA 0.310 4.651 4.340 0.001 0.000 0.218 131 L C 1.152 178.112 176.870 0.151 0.000 1.125 131 L CA 0.594 55.578 54.840 0.239 0.000 0.835 131 L CB -0.100 42.103 42.059 0.240 0.000 0.953 131 L HN 0.181 nan 8.230 nan 0.000 0.454 132 S N 0.784 116.557 115.700 0.121 0.000 2.399 132 S HA -0.103 4.367 4.470 0.001 0.000 0.231 132 S C 1.875 176.559 174.600 0.141 0.000 1.022 132 S CA 1.580 59.893 58.200 0.188 0.000 0.983 132 S CB -0.144 63.130 63.200 0.123 0.000 0.803 132 S HN 0.503 nan 8.310 nan 0.000 0.480 133 K N 0.280 120.721 120.400 0.068 0.000 2.305 133 K HA 0.128 4.449 4.320 0.001 0.000 0.199 133 K C 1.682 178.328 176.600 0.077 0.000 1.047 133 K CA 0.431 56.744 56.287 0.043 0.000 0.976 133 K CB 0.090 32.598 32.500 0.013 0.000 0.765 133 K HN 0.135 nan 8.250 nan 0.000 0.474 134 V N 0.981 120.965 119.914 0.116 0.000 2.725 134 V HA -0.035 4.086 4.120 0.001 0.000 0.247 134 V C 0.713 176.861 176.094 0.089 0.000 1.058 134 V CA 0.569 62.940 62.300 0.118 0.000 1.080 134 V CB 0.609 32.543 31.823 0.186 0.000 0.713 134 V HN 0.103 nan 8.190 nan 0.000 0.465 135 V N -1.407 118.566 119.914 0.098 0.000 2.769 135 V HA 0.706 4.826 4.120 0.001 0.000 0.312 135 V C -0.513 175.625 176.094 0.074 0.000 1.061 135 V CA -1.063 61.276 62.300 0.064 0.000 0.931 135 V CB 2.029 33.876 31.823 0.039 0.000 1.010 135 V HN 0.203 nan 8.190 nan 0.000 0.433 136 R N 2.527 123.044 120.500 0.029 0.000 2.782 136 R HA 0.638 4.978 4.340 0.001 0.000 0.258 136 R C -2.755 173.506 176.300 -0.064 0.000 1.055 136 R CA -2.158 53.959 56.100 0.028 0.000 1.065 136 R CB 1.640 31.957 30.300 0.029 0.000 1.172 136 R HN 0.546 nan 8.270 nan 0.000 0.510 137 P HA 0.086 nan 4.420 nan 0.000 0.265 137 P C 0.102 177.343 177.300 -0.099 0.000 1.222 137 P CA 0.799 63.835 63.100 -0.107 0.000 0.767 137 P CB 0.701 32.357 31.700 -0.073 0.000 0.801 138 G N 2.773 111.491 108.800 -0.137 0.000 2.428 138 G HA2 -0.180 3.781 3.960 0.001 0.000 0.199 138 G HA3 -0.180 3.781 3.960 0.001 0.000 0.199 138 G C 0.232 174.939 174.900 -0.321 0.000 1.005 138 G CA -0.551 44.436 45.100 -0.189 0.000 0.671 138 G HN 0.531 nan 8.290 nan 0.000 0.485 139 N N -0.024 118.535 118.700 -0.235 0.000 2.415 139 N HA 0.472 5.212 4.740 0.001 0.000 0.248 139 N C -0.676 174.683 175.510 -0.252 0.000 1.271 139 N CA 0.000 52.908 53.050 -0.237 0.000 0.913 139 N CB 0.379 38.819 38.487 -0.079 0.000 1.129 139 N HN 0.180 nan 8.380 nan 0.000 0.444 140 Y N 0.572 120.853 120.300 -0.031 0.000 2.387 140 Y HA 0.459 5.009 4.550 0.001 0.000 0.330 140 Y C 0.178 176.020 175.900 -0.097 0.000 1.133 140 Y CA -0.682 57.325 58.100 -0.154 0.000 1.152 140 Y CB 0.867 39.104 38.460 -0.371 0.000 1.215 140 Y HN 0.243 nan 8.280 nan 0.000 0.466 141 I N 3.707 124.295 120.570 0.030 0.000 2.420 141 I HA 0.232 4.403 4.170 0.001 0.000 0.282 141 I C -1.321 174.797 176.117 0.001 0.000 1.019 141 I CA -0.868 60.478 61.300 0.076 0.000 1.130 141 I CB 0.622 38.666 38.000 0.075 0.000 1.262 141 I HN 0.424 nan 8.210 nan 0.000 0.454 142 Y N 6.364 126.711 120.300 0.079 0.000 2.335 142 Y HA 0.440 4.991 4.550 0.001 0.000 0.331 142 Y C 0.317 176.261 175.900 0.074 0.000 1.094 142 Y CA -0.510 57.622 58.100 0.054 0.000 1.253 142 Y CB 0.723 39.207 38.460 0.040 0.000 1.203 142 Y HN 0.272 nan 8.280 nan 0.000 0.508 143 I N 2.655 123.339 120.570 0.190 0.000 2.545 143 I HA 0.185 4.355 4.170 0.001 0.000 0.292 143 I C -0.333 175.874 176.117 0.150 0.000 1.040 143 I CA -1.045 60.358 61.300 0.172 0.000 1.068 143 I CB 1.563 39.664 38.000 0.167 0.000 1.251 143 I HN 0.665 nan 8.210 nan 0.000 0.424 144 D N 4.784 125.277 120.400 0.156 0.000 2.956 144 D HA -0.207 4.433 4.640 0.001 0.000 0.240 144 D C -0.141 176.224 176.300 0.109 0.000 1.141 144 D CA 0.748 54.837 54.000 0.148 0.000 0.820 144 D CB -0.727 40.188 40.800 0.192 0.000 0.988 144 D HN 0.720 nan 8.370 nan 0.000 0.417 145 D N 0.461 120.930 120.400 0.115 0.000 2.708 145 D HA -0.147 4.494 4.640 0.001 0.000 0.236 145 D C 1.394 177.735 176.300 0.069 0.000 1.146 145 D CA 2.526 56.577 54.000 0.085 0.000 0.662 145 D CB -1.391 39.447 40.800 0.063 0.000 1.059 145 D HN 1.156 nan 8.370 nan 0.000 0.428 146 G N -1.119 107.752 108.800 0.118 0.000 2.184 146 G HA2 -0.418 3.543 3.960 0.001 0.000 0.264 146 G HA3 -0.418 3.543 3.960 0.001 0.000 0.264 146 G C 1.306 176.246 174.900 0.067 0.000 0.975 146 G CA 0.484 45.685 45.100 0.169 0.000 0.642 146 G HN 0.536 nan 8.290 nan 0.000 0.536 147 I N -0.534 120.017 120.570 -0.030 0.000 2.142 147 I HA 0.017 4.188 4.170 0.001 0.000 0.240 147 I C 1.509 177.511 176.117 -0.190 0.000 1.078 147 I CA 0.897 62.084 61.300 -0.188 0.000 1.343 147 I CB -0.160 37.587 38.000 -0.423 0.000 1.046 147 I HN 0.268 nan 8.210 nan 0.000 0.405 148 L N 1.404 122.570 121.223 -0.095 0.000 2.289 148 L HA 0.466 4.807 4.340 0.001 0.000 0.285 148 L C -0.534 176.305 176.870 -0.052 0.000 1.049 148 L CA 0.074 54.901 54.840 -0.022 0.000 0.804 148 L CB 0.892 43.020 42.059 0.114 0.000 1.195 148 L HN -0.036 nan 8.230 nan 0.000 0.428 149 I N 6.022 126.510 120.570 -0.137 0.000 2.436 149 I HA 0.364 4.534 4.170 0.001 0.000 0.289 149 I C -0.833 175.179 176.117 -0.175 0.000 1.010 149 I CA -0.568 60.558 61.300 -0.290 0.000 1.098 149 I CB 1.658 39.323 38.000 -0.559 0.000 1.266 149 I HN 0.479 nan 8.210 nan 0.000 0.434 150 L N 5.626 126.785 121.223 -0.106 0.000 2.334 150 L HA 0.555 4.895 4.340 0.001 0.000 0.272 150 L C -0.395 176.506 176.870 0.053 0.000 1.020 150 L CA -0.681 54.151 54.840 -0.015 0.000 0.812 150 L CB 1.703 43.783 42.059 0.035 0.000 1.264 150 L HN 0.550 nan 8.230 nan 0.000 0.439 151 Q N 1.192 121.036 119.800 0.074 0.000 2.331 151 Q HA 0.407 4.747 4.340 0.001 0.000 0.267 151 Q C -1.287 174.704 176.000 -0.016 0.000 1.006 151 Q CA -0.721 55.150 55.803 0.113 0.000 0.818 151 Q CB 2.231 31.073 28.738 0.173 0.000 1.276 151 Q HN 0.470 nan 8.270 nan 0.000 0.450 152 V N 4.587 124.466 119.914 -0.058 0.000 2.485 152 V HA -0.056 4.065 4.120 0.001 0.000 0.287 152 V C 0.635 176.659 176.094 -0.117 0.000 1.022 152 V CA 0.391 62.626 62.300 -0.109 0.000 1.067 152 V CB 1.055 32.796 31.823 -0.137 0.000 0.967 152 V HN 0.903 nan 8.190 nan 0.000 0.479 153 Q N 3.123 122.854 119.800 -0.115 0.000 2.390 153 Q HA 0.176 4.516 4.340 0.001 0.000 0.216 153 Q C 0.781 176.727 176.000 -0.090 0.000 0.916 153 Q CA 0.924 56.673 55.803 -0.090 0.000 0.911 153 Q CB 0.698 29.391 28.738 -0.076 0.000 1.035 153 Q HN 1.032 nan 8.270 nan 0.000 0.541 154 S N -1.619 114.010 115.700 -0.118 0.000 2.636 154 S HA 0.344 4.815 4.470 0.001 0.000 0.266 154 S C -1.402 173.080 174.600 -0.197 0.000 1.147 154 S CA -1.042 57.089 58.200 -0.115 0.000 0.815 154 S CB 0.382 63.575 63.200 -0.011 0.000 1.119 154 S HN 0.161 nan 8.310 nan 0.000 0.470 155 H N 1.446 120.523 119.070 0.012 0.000 2.705 155 H HA 0.388 4.944 4.556 0.001 0.000 0.291 155 H C 0.530 175.867 175.328 0.015 0.000 1.085 155 H CA -0.352 55.702 56.048 0.011 0.000 1.357 155 H CB 1.263 31.026 29.762 0.001 0.000 1.419 155 H HN 0.640 nan 8.280 nan 0.000 0.462 156 E N 2.334 122.600 120.200 0.110 0.000 2.072 156 E HA -0.067 4.284 4.350 0.001 0.000 0.190 156 E C 0.243 176.859 176.600 0.026 0.000 0.982 156 E CA 1.123 57.554 56.400 0.052 0.000 0.803 156 E CB 0.446 30.148 29.700 0.002 0.000 0.755 156 E HN 0.790 nan 8.360 nan 0.000 0.453 157 D N -2.234 118.189 120.400 0.038 0.000 3.236 157 D HA 0.065 4.705 4.640 0.001 0.000 0.325 157 D C 0.735 177.051 176.300 0.027 0.000 1.352 157 D CA -0.627 53.384 54.000 0.019 0.000 0.979 157 D CB 0.193 40.988 40.800 -0.008 0.000 1.410 157 D HN -0.205 nan 8.370 nan 0.000 0.588 158 E N -1.130 119.070 120.200 0.000 0.000 2.153 158 E HA -0.172 4.178 4.350 0.001 0.000 0.194 158 E C 1.217 177.822 176.600 0.009 0.000 0.988 158 E CA 1.335 57.727 56.400 -0.014 0.000 0.811 158 E CB 0.134 29.824 29.700 -0.018 0.000 0.746 158 E HN 0.374 nan 8.360 nan 0.000 0.466 159 Q N -0.816 118.995 119.800 0.018 0.000 2.246 159 Q HA 0.109 4.449 4.340 0.001 0.000 0.222 159 Q C -0.420 175.586 176.000 0.011 0.000 0.851 159 Q CA 0.253 56.069 55.803 0.022 0.000 0.945 159 Q CB 1.838 30.595 28.738 0.031 0.000 1.122 159 Q HN 0.052 nan 8.270 nan 0.000 0.508 160 T N 1.042 115.602 114.554 0.009 0.000 2.841 160 T HA 0.570 4.920 4.350 0.001 0.000 0.283 160 T C -0.506 174.216 174.700 0.037 0.000 1.000 160 T CA -0.468 61.621 62.100 -0.019 0.000 0.977 160 T CB 1.667 70.482 68.868 -0.089 0.000 0.979 160 T HN -0.006 nan 8.240 nan 0.000 0.446 161 L N 2.257 123.488 121.223 0.013 0.000 2.322 161 L HA 0.461 4.802 4.340 0.001 0.000 0.281 161 L C 0.557 177.448 176.870 0.034 0.000 1.014 161 L CA -0.801 54.027 54.840 -0.020 0.000 0.815 161 L CB 1.603 43.609 42.059 -0.089 0.000 1.247 161 L HN 0.652 nan 8.230 nan 0.000 0.421 162 E N 2.496 122.720 120.200 0.041 0.000 2.290 162 E HA 0.275 4.625 4.350 0.001 0.000 0.277 162 E C -1.346 175.157 176.600 -0.162 0.000 1.035 162 E CA -0.292 56.092 56.400 -0.026 0.000 0.873 162 E CB 0.909 30.646 29.700 0.062 0.000 1.029 162 E HN 0.596 nan 8.360 nan 0.000 0.419 163 C N 2.685 121.821 119.300 -0.273 0.000 2.971 163 C HA 0.545 5.006 4.460 0.001 0.000 0.310 163 C C -0.469 174.413 174.990 -0.179 0.000 1.285 163 C CA -0.597 58.310 59.018 -0.185 0.000 1.593 163 C CB 2.159 29.812 27.740 -0.146 0.000 2.076 163 C HN 0.715 nan 8.230 nan 0.000 0.472 164 T N 1.409 115.906 114.554 -0.096 0.000 2.829 164 T HA 0.465 4.815 4.350 0.001 0.000 0.280 164 T C -0.488 174.192 174.700 -0.034 0.000 0.999 164 T CA -0.321 61.738 62.100 -0.068 0.000 0.983 164 T CB 1.315 70.157 68.868 -0.043 0.000 0.968 164 T HN 0.441 nan 8.240 nan 0.000 0.446 165 V N 4.007 123.906 119.914 -0.026 0.000 2.470 165 V HA 0.154 4.274 4.120 0.001 0.000 0.276 165 V C 1.879 177.959 176.094 -0.024 0.000 1.040 165 V CA 0.083 62.377 62.300 -0.009 0.000 1.008 165 V CB 0.580 32.408 31.823 0.008 0.000 0.990 165 V HN 1.185 nan 8.190 nan 0.000 0.477 166 T N 1.616 116.143 114.554 -0.046 0.000 3.014 166 T HA 0.041 4.391 4.350 0.001 0.000 0.263 166 T C 0.540 175.204 174.700 -0.061 0.000 1.078 166 T CA 0.638 62.699 62.100 -0.065 0.000 1.135 166 T CB -0.252 68.535 68.868 -0.135 0.000 0.895 166 T HN 0.810 nan 8.240 nan 0.000 0.480 167 N N -0.514 118.155 118.700 -0.052 0.000 2.329 167 N HA 0.470 5.210 4.740 0.001 0.000 0.282 167 N C -1.651 173.857 175.510 -0.002 0.000 1.198 167 N CA -0.910 52.119 53.050 -0.036 0.000 0.790 167 N CB 1.825 40.279 38.487 -0.056 0.000 1.579 167 N HN -0.087 nan 8.380 nan 0.000 0.475 168 S N 0.441 116.145 115.700 0.006 0.000 2.523 168 S HA 0.303 4.774 4.470 0.001 0.000 0.275 168 S C -0.994 173.659 174.600 0.088 0.000 1.281 168 S CA -0.074 58.140 58.200 0.024 0.000 1.050 168 S CB -0.294 62.908 63.200 0.002 0.000 0.937 168 S HN 0.713 nan 8.310 nan 0.000 0.492 169 H N 0.760 119.794 119.070 -0.061 0.000 3.139 169 H HA 0.281 4.838 4.556 0.001 0.000 0.325 169 H C -1.277 173.993 175.328 -0.098 0.000 1.146 169 H CA -0.336 55.670 56.048 -0.071 0.000 1.351 169 H CB 0.604 30.331 29.762 -0.058 0.000 2.005 169 H HN 0.492 nan 8.280 nan 0.000 0.517 170 T N 6.230 120.398 114.554 -0.643 0.000 2.767 170 T HA 0.501 4.851 4.350 0.001 0.000 0.288 170 T C 0.290 174.527 174.700 -0.772 0.000 0.963 170 T CA -0.526 61.235 62.100 -0.565 0.000 1.019 170 T CB -0.075 68.589 68.868 -0.340 0.000 0.923 170 T HN 0.488 nan 8.240 nan 0.000 0.468 171 I N -0.106 120.113 120.570 -0.585 0.000 2.474 171 I HA 0.692 4.863 4.170 0.001 0.000 0.294 171 I C 0.247 176.088 176.117 -0.460 0.000 1.005 171 I CA -0.803 60.219 61.300 -0.464 0.000 1.113 171 I CB 1.847 39.622 38.000 -0.375 0.000 1.289 171 I HN 0.356 nan 8.210 nan 0.000 0.436 172 S N 2.885 118.452 115.700 -0.221 0.000 2.632 172 S HA 0.194 4.664 4.470 0.001 0.000 0.267 172 S C -0.179 174.472 174.600 0.085 0.000 1.193 172 S CA -0.480 57.657 58.200 -0.104 0.000 1.003 172 S CB 0.319 63.504 63.200 -0.026 0.000 1.073 172 S HN 0.678 nan 8.310 nan 0.000 0.553 173 D N 1.354 121.887 120.400 0.222 0.000 2.382 173 D HA 0.141 4.782 4.640 0.001 0.000 0.240 173 D C 0.149 176.628 176.300 0.300 0.000 1.146 173 D CA 0.207 54.420 54.000 0.356 0.000 0.897 173 D CB 0.169 41.103 40.800 0.223 0.000 1.197 173 D HN 0.533 nan 8.370 nan 0.000 0.432 174 R N -0.558 120.097 120.500 0.258 0.000 3.158 174 R HA -0.262 4.079 4.340 0.001 0.000 0.244 174 R C -0.473 175.968 176.300 0.235 0.000 0.900 174 R CA 0.259 56.478 56.100 0.198 0.000 0.618 174 R CB -1.537 28.834 30.300 0.117 0.000 1.061 174 R HN 0.124 nan 8.270 nan 0.000 0.471 175 R N 1.253 121.900 120.500 0.246 0.000 2.679 175 R HA 0.215 4.555 4.340 0.001 0.000 0.268 175 R C 1.037 177.450 176.300 0.189 0.000 1.044 175 R CA 0.599 56.829 56.100 0.216 0.000 1.105 175 R CB 0.510 30.920 30.300 0.183 0.000 0.989 175 R HN 0.503 nan 8.270 nan 0.000 0.447 176 G N 0.918 109.832 108.800 0.190 0.000 2.406 176 G HA2 0.370 4.330 3.960 0.001 0.000 0.251 176 G HA3 0.370 4.330 3.960 0.001 0.000 0.251 176 G C -0.933 174.062 174.900 0.158 0.000 1.271 176 G CA -0.311 44.892 45.100 0.172 0.000 0.859 176 G HN 0.447 nan 8.290 nan 0.000 0.540 177 V N 2.762 122.752 119.914 0.127 0.000 2.735 177 V HA 0.688 4.808 4.120 0.001 0.000 0.310 177 V C -1.066 175.074 176.094 0.077 0.000 1.061 177 V CA -1.256 61.118 62.300 0.123 0.000 0.913 177 V CB 1.996 33.894 31.823 0.125 0.000 1.005 177 V HN 0.748 nan 8.190 nan 0.000 0.428 178 N N 6.333 125.102 118.700 0.115 0.000 2.258 178 N HA 0.519 5.259 4.740 0.001 0.000 0.299 178 N C -1.674 173.888 175.510 0.087 0.000 1.047 178 N CA -0.528 52.557 53.050 0.058 0.000 0.814 178 N CB 2.250 40.757 38.487 0.034 0.000 1.413 178 N HN 0.495 nan 8.380 nan 0.000 0.478 179 L N 2.895 124.116 121.223 -0.003 0.000 2.457 179 L HA 0.402 4.743 4.340 0.001 0.000 0.252 179 L C -2.398 174.460 176.870 -0.021 0.000 1.132 179 L CA -1.529 53.328 54.840 0.028 0.000 0.938 179 L CB 0.374 42.418 42.059 -0.024 0.000 1.246 179 L HN 0.176 nan 8.230 nan 0.000 0.476 180 P HA 0.200 nan 4.420 nan 0.000 0.263 180 P C 0.896 178.181 177.300 -0.026 0.000 1.195 180 P CA 0.417 63.476 63.100 -0.068 0.000 0.762 180 P CB 0.738 32.344 31.700 -0.156 0.000 0.799 181 G N 2.450 111.227 108.800 -0.037 0.000 2.295 181 G HA2 -0.282 3.679 3.960 0.001 0.000 0.287 181 G HA3 -0.282 3.679 3.960 0.001 0.000 0.287 181 G C 0.570 175.450 174.900 -0.032 0.000 1.055 181 G CA -0.020 45.049 45.100 -0.051 0.000 0.922 181 G HN 0.606 nan 8.290 nan 0.000 0.503 182 C N -0.632 118.649 119.300 -0.032 0.000 3.491 182 C HA 0.379 4.839 4.460 0.001 0.000 0.298 182 C C 0.935 175.914 174.990 -0.018 0.000 1.424 182 C CA 0.097 59.104 59.018 -0.018 0.000 1.772 182 C CB -0.565 27.166 27.740 -0.016 0.000 2.447 182 C HN 0.952 nan 8.230 nan 0.000 0.670 183 D N 1.225 121.607 120.400 -0.031 0.000 3.301 183 D HA -0.162 4.478 4.640 0.001 0.000 0.220 183 D C -0.005 176.289 176.300 -0.009 0.000 1.173 183 D CA 0.563 54.552 54.000 -0.019 0.000 0.974 183 D CB -0.209 40.589 40.800 -0.004 0.000 0.853 183 D HN 0.447 nan 8.370 nan 0.000 0.396 184 V N 0.867 120.745 119.914 -0.061 0.000 2.387 184 V HA 0.315 4.436 4.120 0.001 0.000 0.260 184 V C 0.703 176.816 176.094 0.031 0.000 1.054 184 V CA -0.634 61.612 62.300 -0.090 0.000 0.967 184 V CB 1.538 33.143 31.823 -0.363 0.000 1.036 184 V HN 0.375 nan 8.190 nan 0.000 0.481 185 D N 5.515 126.006 120.400 0.151 0.000 2.498 185 D HA 0.335 4.975 4.640 0.001 0.000 0.229 185 D C -0.426 175.955 176.300 0.135 0.000 1.188 185 D CA 0.379 54.448 54.000 0.115 0.000 1.028 185 D CB -0.219 40.639 40.800 0.097 0.000 1.087 185 D HN 0.694 nan 8.370 nan 0.000 0.510 186 L N 3.963 125.239 121.223 0.089 0.000 2.365 186 L HA 0.459 4.799 4.340 0.001 0.000 0.273 186 L C -1.853 175.045 176.870 0.046 0.000 1.000 186 L CA -2.033 52.855 54.840 0.079 0.000 0.819 186 L CB 2.149 44.242 42.059 0.057 0.000 1.284 186 L HN 0.182 nan 8.230 nan 0.000 0.418 187 P HA -0.033 nan 4.420 nan 0.000 0.264 187 P C 0.380 177.704 177.300 0.041 0.000 1.183 187 P CA 0.017 63.140 63.100 0.039 0.000 0.763 187 P CB 0.978 32.701 31.700 0.038 0.000 0.807 188 A N 3.889 126.733 122.820 0.040 0.000 1.884 188 A HA -0.133 4.187 4.320 0.001 0.000 0.219 188 A C 1.070 178.685 177.584 0.052 0.000 1.197 188 A CA 1.911 53.976 52.037 0.047 0.000 0.637 188 A CB -0.691 18.333 19.000 0.041 0.000 0.827 188 A HN 0.499 nan 8.150 nan 0.000 0.450 189 V N 0.469 120.410 119.914 0.046 0.000 2.531 189 V HA 0.550 4.671 4.120 0.001 0.000 0.301 189 V C 0.135 176.256 176.094 0.045 0.000 1.034 189 V CA -0.194 62.135 62.300 0.047 0.000 0.865 189 V CB 1.733 33.581 31.823 0.042 0.000 0.995 189 V HN 0.719 nan 8.190 nan 0.000 0.424 190 S N 5.635 121.365 115.700 0.050 0.000 2.681 190 S HA 0.654 5.124 4.470 0.001 0.000 0.270 190 S C 1.353 175.982 174.600 0.047 0.000 1.209 190 S CA 0.039 58.268 58.200 0.048 0.000 0.988 190 S CB 1.665 64.897 63.200 0.053 0.000 1.006 190 S HN 1.538 nan 8.310 nan 0.000 0.558 191 A N 0.639 123.486 122.820 0.043 0.000 1.969 191 A HA -0.011 4.309 4.320 0.001 0.000 0.218 191 A C 2.142 179.758 177.584 0.053 0.000 1.169 191 A CA 1.351 53.414 52.037 0.043 0.000 0.635 191 A CB -0.767 18.254 19.000 0.035 0.000 0.810 191 A HN 0.871 nan 8.150 nan 0.000 0.445 192 K N -0.572 119.863 120.400 0.059 0.000 2.148 192 K HA -0.119 4.201 4.320 0.001 0.000 0.204 192 K C 1.037 177.696 176.600 0.097 0.000 1.050 192 K CA 1.280 57.612 56.287 0.075 0.000 0.942 192 K CB -0.038 32.506 32.500 0.075 0.000 0.724 192 K HN 0.394 nan 8.250 nan 0.000 0.446 193 D N -0.006 120.442 120.400 0.081 0.000 2.194 193 D HA -0.063 4.577 4.640 0.001 0.000 0.204 193 D C 1.809 178.145 176.300 0.060 0.000 0.964 193 D CA 0.769 54.812 54.000 0.071 0.000 0.846 193 D CB 0.123 40.960 40.800 0.062 0.000 0.962 193 D HN 0.109 nan 8.370 nan 0.000 0.490 194 R N 0.392 120.928 120.500 0.060 0.000 2.096 194 R HA -0.070 4.271 4.340 0.001 0.000 0.235 194 R C 2.298 178.647 176.300 0.082 0.000 1.127 194 R CA 0.562 56.696 56.100 0.057 0.000 0.968 194 R CB -0.110 30.220 30.300 0.049 0.000 0.861 194 R HN 0.053 nan 8.270 nan 0.000 0.440 195 V N 1.180 121.157 119.914 0.106 0.000 2.427 195 V HA -0.224 3.897 4.120 0.001 0.000 0.248 195 V C 1.397 177.645 176.094 0.257 0.000 1.051 195 V CA 1.867 64.264 62.300 0.162 0.000 1.048 195 V CB -0.357 31.541 31.823 0.125 0.000 0.666 195 V HN 0.261 nan 8.190 nan 0.000 0.456 196 D N 0.027 120.544 120.400 0.194 0.000 2.123 196 D HA -0.065 4.576 4.640 0.001 0.000 0.200 196 D C 2.125 178.402 176.300 -0.038 0.000 0.976 196 D CA 1.019 55.068 54.000 0.080 0.000 0.831 196 D CB -0.217 40.572 40.800 -0.019 0.000 0.974 196 D HN 0.314 nan 8.370 nan 0.000 0.469 197 L N 0.304 121.518 121.223 -0.014 0.000 2.093 197 L HA -0.176 4.164 4.340 0.001 0.000 0.208 197 L C 2.385 179.252 176.870 -0.005 0.000 1.085 197 L CA 0.859 55.676 54.840 -0.039 0.000 0.755 197 L CB -0.184 41.865 42.059 -0.016 0.000 0.904 197 L HN -0.015 nan 8.230 nan 0.000 0.435 198 Q N -0.138 119.697 119.800 0.058 0.000 2.172 198 Q HA -0.219 4.122 4.340 0.001 0.000 0.200 198 Q C 1.968 178.027 176.000 0.098 0.000 0.964 198 Q CA 1.587 57.433 55.803 0.072 0.000 0.855 198 Q CB -0.385 28.413 28.738 0.099 0.000 0.918 198 Q HN 0.424 nan 8.270 nan 0.000 0.444 199 F N -0.274 119.668 119.950 -0.012 0.000 2.134 199 F HA 0.030 4.557 4.527 0.001 0.000 0.299 199 F C 1.810 177.561 175.800 -0.083 0.000 1.097 199 F CA 1.903 59.884 58.000 -0.033 0.000 1.264 199 F CB -0.611 38.311 39.000 -0.130 0.000 1.001 199 F HN 0.154 nan 8.300 nan 0.000 0.479 200 G N -0.365 108.313 108.800 -0.204 0.000 2.421 200 G HA2 -0.138 3.822 3.960 0.001 0.000 0.217 200 G HA3 -0.138 3.822 3.960 0.001 0.000 0.217 200 G C 1.722 176.486 174.900 -0.226 0.000 1.143 200 G CA 0.958 45.883 45.100 -0.292 0.000 0.784 200 G HN 0.334 nan 8.290 nan 0.000 0.541 201 V N 0.705 120.532 119.914 -0.145 0.000 2.307 201 V HA -0.161 3.960 4.120 0.001 0.000 0.245 201 V C 2.671 178.694 176.094 -0.118 0.000 1.045 201 V CA 2.014 64.252 62.300 -0.104 0.000 1.024 201 V CB -0.427 31.364 31.823 -0.054 0.000 0.651 201 V HN 0.428 nan 8.190 nan 0.000 0.449 202 E N -0.188 119.933 120.200 -0.133 0.000 2.077 202 E HA -0.223 4.128 4.350 0.001 0.000 0.193 202 E C 2.126 178.610 176.600 -0.193 0.000 0.989 202 E CA 1.126 57.448 56.400 -0.129 0.000 0.800 202 E CB -0.112 29.536 29.700 -0.086 0.000 0.746 202 E HN 0.535 nan 8.360 nan 0.000 0.452 203 Q N -0.669 118.930 119.800 -0.335 0.000 2.403 203 Q HA 0.077 4.417 4.340 0.001 0.000 0.203 203 Q C 0.689 176.558 176.000 -0.218 0.000 0.932 203 Q CA 0.583 56.189 55.803 -0.328 0.000 0.945 203 Q CB 0.906 29.311 28.738 -0.554 0.000 1.045 203 Q HN 0.375 nan 8.270 nan 0.000 0.511 204 G N 1.754 110.444 108.800 -0.183 0.000 2.333 204 G HA2 -0.252 3.709 3.960 0.001 0.000 0.296 204 G HA3 -0.252 3.709 3.960 0.001 0.000 0.296 204 G C 0.364 175.185 174.900 -0.130 0.000 1.059 204 G CA 0.344 45.366 45.100 -0.131 0.000 1.050 204 G HN 0.317 nan 8.290 nan 0.000 0.508 205 V N -2.680 117.142 119.914 -0.153 0.000 3.096 205 V HA 0.430 4.550 4.120 0.001 0.000 0.306 205 V C 1.153 177.178 176.094 -0.115 0.000 1.088 205 V CA 0.516 62.731 62.300 -0.142 0.000 1.129 205 V CB 1.142 32.861 31.823 -0.174 0.000 1.014 205 V HN 0.230 nan 8.190 nan 0.000 0.486 206 D N 2.186 122.521 120.400 -0.109 0.000 2.240 206 D HA 0.159 4.799 4.640 0.001 0.000 0.206 206 D C 0.665 176.920 176.300 -0.075 0.000 0.963 206 D CA 1.439 55.392 54.000 -0.079 0.000 0.863 206 D CB 0.459 41.221 40.800 -0.064 0.000 0.973 206 D HN 0.816 nan 8.370 nan 0.000 0.501 207 M N -0.679 118.850 119.600 -0.119 0.000 2.578 207 M HA 0.442 4.922 4.480 0.001 0.000 0.276 207 M C -1.919 174.266 176.300 -0.192 0.000 1.245 207 M CA -0.906 54.330 55.300 -0.106 0.000 0.871 207 M CB 2.819 35.390 32.600 -0.048 0.000 1.722 207 M HN -0.406 nan 8.290 nan 0.000 0.473 208 I N 2.347 122.860 120.570 -0.095 0.000 2.433 208 I HA 0.427 4.598 4.170 0.001 0.000 0.292 208 I C -1.287 174.911 176.117 0.134 0.000 1.001 208 I CA -0.470 60.777 61.300 -0.089 0.000 1.119 208 I CB 1.523 39.497 38.000 -0.044 0.000 1.289 208 I HN 0.623 nan 8.210 nan 0.000 0.438 209 F N 4.484 124.416 119.950 -0.030 0.000 2.384 209 F HA 0.425 4.952 4.527 0.001 0.000 0.359 209 F C 0.968 176.758 175.800 -0.015 0.000 1.143 209 F CA -1.487 56.502 58.000 -0.018 0.000 1.216 209 F CB 0.195 39.191 39.000 -0.006 0.000 1.512 209 F HN 0.457 nan 8.300 nan 0.000 0.573 210 A N 2.333 125.253 122.820 0.167 0.000 2.444 210 A HA 0.411 4.732 4.320 0.001 0.000 0.273 210 A C 0.648 178.279 177.584 0.078 0.000 1.136 210 A CA -0.109 51.987 52.037 0.099 0.000 0.799 210 A CB -0.097 18.947 19.000 0.073 0.000 1.081 210 A HN 0.522 nan 8.150 nan 0.000 0.509 211 S N 1.495 117.257 115.700 0.103 0.000 2.565 211 S HA 0.459 4.929 4.470 0.001 0.000 0.276 211 S C -0.175 174.540 174.600 0.190 0.000 1.326 211 S CA -0.111 58.140 58.200 0.084 0.000 1.045 211 S CB -0.268 63.051 63.200 0.198 0.000 0.918 211 S HN 0.697 nan 8.310 nan 0.000 0.505 212 F N 0.268 120.237 119.950 0.030 0.000 2.773 212 F HA -0.191 4.337 4.527 0.001 0.000 0.251 212 F C -0.031 175.781 175.800 0.021 0.000 1.020 212 F CA -0.122 57.891 58.000 0.022 0.000 0.924 212 F CB -1.555 37.458 39.000 0.022 0.000 0.919 212 F HN 0.380 nan 8.300 nan 0.000 0.846 213 I N 1.460 122.093 120.570 0.105 0.000 2.325 213 I HA 0.272 4.442 4.170 0.001 0.000 0.291 213 I C 1.207 177.368 176.117 0.072 0.000 1.019 213 I CA 0.050 61.399 61.300 0.082 0.000 1.302 213 I CB 1.003 39.029 38.000 0.044 0.000 1.401 213 I HN 0.349 nan 8.210 nan 0.000 0.485 214 R N 3.365 123.912 120.500 0.077 0.000 2.469 214 R HA 0.373 4.713 4.340 0.001 0.000 0.250 214 R C -0.043 176.287 176.300 0.050 0.000 0.909 214 R CA -0.135 56.007 56.100 0.070 0.000 1.050 214 R CB 0.177 30.528 30.300 0.086 0.000 1.256 214 R HN 0.483 nan 8.270 nan 0.000 0.550 215 S N -1.379 114.347 115.700 0.044 0.000 2.579 215 S HA 0.698 5.168 4.470 0.001 0.000 0.272 215 S C 0.456 175.073 174.600 0.028 0.000 1.141 215 S CA -0.557 57.663 58.200 0.033 0.000 0.843 215 S CB 1.724 64.944 63.200 0.033 0.000 1.122 215 S HN 0.050 nan 8.310 nan 0.000 0.468 216 A N 0.428 123.261 122.820 0.022 0.000 2.066 216 A HA 0.051 4.371 4.320 0.001 0.000 0.218 216 A C 1.859 179.455 177.584 0.019 0.000 1.157 216 A CA 1.430 53.478 52.037 0.018 0.000 0.670 216 A CB -0.859 18.148 19.000 0.013 0.000 0.804 216 A HN 0.945 nan 8.150 nan 0.000 0.453 217 E N -0.346 119.867 120.200 0.021 0.000 2.077 217 E HA -0.267 4.083 4.350 0.001 0.000 0.193 217 E C 2.163 178.778 176.600 0.025 0.000 0.989 217 E CA 1.345 57.758 56.400 0.021 0.000 0.800 217 E CB -0.153 29.560 29.700 0.021 0.000 0.746 217 E HN 0.781 nan 8.360 nan 0.000 0.452 218 Q N 0.245 120.063 119.800 0.030 0.000 2.170 218 Q HA -0.141 4.200 4.340 0.001 0.000 0.203 218 Q C 2.120 178.141 176.000 0.034 0.000 0.976 218 Q CA 1.441 57.266 55.803 0.036 0.000 0.858 218 Q CB 0.225 28.990 28.738 0.046 0.000 0.907 218 Q HN 0.215 nan 8.270 nan 0.000 0.433 219 V N 0.049 119.981 119.914 0.030 0.000 2.358 219 V HA -0.150 3.971 4.120 0.001 0.000 0.246 219 V C 2.348 178.455 176.094 0.023 0.000 1.047 219 V CA 1.777 64.094 62.300 0.027 0.000 1.035 219 V CB -1.163 30.674 31.823 0.023 0.000 0.658 219 V HN 0.571 nan 8.190 nan 0.000 0.452 220 G N -0.347 108.465 108.800 0.020 0.000 2.432 220 G HA2 -0.250 3.711 3.960 0.001 0.000 0.219 220 G HA3 -0.250 3.711 3.960 0.001 0.000 0.219 220 G C 1.244 176.155 174.900 0.018 0.000 1.135 220 G CA 1.001 46.112 45.100 0.017 0.000 0.767 220 G HN 0.477 nan 8.290 nan 0.000 0.550 221 D N 0.152 120.565 120.400 0.022 0.000 2.117 221 D HA -0.080 4.561 4.640 0.001 0.000 0.197 221 D C 2.762 179.076 176.300 0.023 0.000 0.987 221 D CA 0.626 54.639 54.000 0.023 0.000 0.829 221 D CB -0.304 40.513 40.800 0.027 0.000 0.961 221 D HN 0.196 nan 8.370 nan 0.000 0.460 222 V N 0.592 120.521 119.914 0.025 0.000 2.515 222 V HA -0.178 3.943 4.120 0.001 0.000 0.250 222 V C 2.490 178.593 176.094 0.015 0.000 1.058 222 V CA 1.346 63.659 62.300 0.022 0.000 1.064 222 V CB -0.357 31.483 31.823 0.027 0.000 0.675 222 V HN 0.097 nan 8.190 nan 0.000 0.461 223 R N 0.697 121.206 120.500 0.015 0.000 2.075 223 R HA -0.208 4.132 4.340 0.001 0.000 0.232 223 R C 2.346 178.652 176.300 0.010 0.000 1.126 223 R CA 1.796 57.903 56.100 0.011 0.000 0.963 223 R CB -0.193 30.114 30.300 0.012 0.000 0.858 223 R HN 0.450 nan 8.270 nan 0.000 0.435 224 K N 0.599 121.007 120.400 0.012 0.000 2.063 224 K HA -0.079 4.242 4.320 0.001 0.000 0.208 224 K C 1.724 178.332 176.600 0.012 0.000 1.048 224 K CA 1.908 58.203 56.287 0.012 0.000 0.928 224 K CB -0.442 32.067 32.500 0.014 0.000 0.713 224 K HN 0.228 nan 8.250 nan 0.000 0.442 225 A N 0.738 123.566 122.820 0.014 0.000 1.933 225 A HA -0.039 4.281 4.320 0.001 0.000 0.218 225 A C 2.121 179.711 177.584 0.010 0.000 1.175 225 A CA 1.517 53.563 52.037 0.015 0.000 0.628 225 A CB -0.658 18.352 19.000 0.018 0.000 0.814 225 A HN 0.353 nan 8.150 nan 0.000 0.444 226 L N -0.850 120.375 121.223 0.003 0.000 2.456 226 L HA 0.132 4.472 4.340 0.001 0.000 0.224 226 L C 1.604 178.473 176.870 -0.002 0.000 1.148 226 L CA 0.310 55.146 54.840 -0.005 0.000 0.825 226 L CB -1.195 40.857 42.059 -0.012 0.000 0.937 226 L HN 0.643 nan 8.230 nan 0.000 0.450 227 G N 0.447 109.249 108.800 0.004 0.000 2.692 227 G HA2 -0.275 3.685 3.960 0.001 0.000 0.248 227 G HA3 -0.275 3.685 3.960 0.001 0.000 0.248 227 G C -1.857 173.044 174.900 0.003 0.000 1.340 227 G CA -0.125 44.978 45.100 0.005 0.000 0.896 227 G HN 0.146 nan 8.290 nan 0.000 0.570 228 P HA 0.048 nan 4.420 nan 0.000 0.222 228 P C 1.780 179.080 177.300 -0.001 0.000 1.153 228 P CA 1.506 64.608 63.100 0.003 0.000 0.798 228 P CB 0.062 31.765 31.700 0.004 0.000 0.796 229 K N -0.271 120.127 120.400 -0.003 0.000 2.057 229 K HA 0.026 4.346 4.320 0.001 0.000 0.206 229 K C 1.831 178.423 176.600 -0.014 0.000 1.050 229 K CA 1.551 57.833 56.287 -0.008 0.000 0.935 229 K CB -1.293 31.202 32.500 -0.010 0.000 0.715 229 K HN 0.176 nan 8.250 nan 0.000 0.439 230 G N 2.541 111.332 108.800 -0.016 0.000 3.949 230 G HA2 0.032 3.993 3.960 0.001 0.000 0.295 230 G HA3 0.032 3.993 3.960 0.001 0.000 0.295 230 G C 1.102 175.993 174.900 -0.015 0.000 1.286 230 G CA -0.454 44.632 45.100 -0.023 0.000 1.171 230 G HN 0.308 nan 8.290 nan 0.000 0.586 231 R N -0.952 119.544 120.500 -0.008 0.000 2.193 231 R HA 0.055 4.395 4.340 0.001 0.000 0.213 231 R C 0.372 176.672 176.300 -0.001 0.000 1.055 231 R CA 0.879 56.977 56.100 -0.002 0.000 0.995 231 R CB 0.066 30.367 30.300 0.002 0.000 0.893 231 R HN -0.006 nan 8.270 nan 0.000 0.459 232 D N 0.913 121.311 120.400 -0.004 0.000 2.340 232 D HA 0.190 4.830 4.640 0.001 0.000 0.220 232 D C 0.318 176.613 176.300 -0.008 0.000 1.039 232 D CA 0.241 54.240 54.000 -0.002 0.000 0.866 232 D CB 0.178 40.977 40.800 -0.002 0.000 0.913 232 D HN 0.268 nan 8.370 nan 0.000 0.523 233 I N 0.894 121.455 120.570 -0.015 0.000 2.472 233 I HA 0.137 4.308 4.170 0.001 0.000 0.290 233 I C 0.676 176.789 176.117 -0.008 0.000 1.016 233 I CA -0.388 60.898 61.300 -0.023 0.000 1.348 233 I CB 1.053 39.029 38.000 -0.040 0.000 1.417 233 I HN -0.344 nan 8.210 nan 0.000 0.521 234 M N 6.075 125.674 119.600 -0.002 0.000 2.277 234 M HA 0.433 4.913 4.480 0.001 0.000 0.350 234 M C -0.637 175.683 176.300 0.033 0.000 1.180 234 M CA -0.350 54.963 55.300 0.021 0.000 1.103 234 M CB 1.486 34.108 32.600 0.037 0.000 1.577 234 M HN 0.373 nan 8.290 nan 0.000 0.459 235 I N 4.401 124.996 120.570 0.043 0.000 2.337 235 I HA 0.258 4.428 4.170 0.001 0.000 0.285 235 I C -0.590 175.573 176.117 0.077 0.000 1.041 235 I CA -0.562 60.772 61.300 0.056 0.000 1.199 235 I CB 0.668 38.690 38.000 0.036 0.000 1.370 235 I HN 0.453 nan 8.210 nan 0.000 0.470 236 I N 5.580 126.232 120.570 0.138 0.000 2.312 236 I HA 0.168 4.338 4.170 0.001 0.000 0.291 236 I C 0.132 176.291 176.117 0.069 0.000 1.031 236 I CA -0.505 60.865 61.300 0.118 0.000 1.293 236 I CB 0.732 38.855 38.000 0.205 0.000 1.403 236 I HN 0.498 nan 8.210 nan 0.000 0.484 237 C N 6.752 126.059 119.300 0.012 0.000 2.325 237 C HA 0.279 4.740 4.460 0.001 0.000 0.347 237 C C 0.927 175.885 174.990 -0.054 0.000 1.263 237 C CA -0.870 58.146 59.018 -0.003 0.000 1.806 237 C CB -0.322 27.419 27.740 0.002 0.000 2.405 237 C HN 0.611 nan 8.230 nan 0.000 0.537 238 K N 3.619 123.981 120.400 -0.064 0.000 2.258 238 K HA 0.436 4.756 4.320 0.001 0.000 0.284 238 K C -0.412 176.113 176.600 -0.126 0.000 1.051 238 K CA -0.152 56.058 56.287 -0.127 0.000 0.923 238 K CB 0.585 32.990 32.500 -0.157 0.000 1.046 238 K HN 0.489 nan 8.250 nan 0.000 0.474 239 I N 4.362 124.856 120.570 -0.127 0.000 2.306 239 I HA 0.067 4.238 4.170 0.001 0.000 0.288 239 I C 0.716 176.749 176.117 -0.140 0.000 1.036 239 I CA 0.050 61.288 61.300 -0.103 0.000 1.221 239 I CB 0.575 38.531 38.000 -0.073 0.000 1.385 239 I HN 0.808 nan 8.210 nan 0.000 0.472 240 E N 4.135 124.236 120.200 -0.165 0.000 2.862 240 E HA 0.159 4.510 4.350 0.001 0.000 0.204 240 E C -0.418 176.168 176.600 -0.024 0.000 0.966 240 E CA -0.460 55.821 56.400 -0.198 0.000 1.257 240 E CB 0.337 29.739 29.700 -0.496 0.000 1.053 240 E HN 0.648 nan 8.360 nan 0.000 0.487 241 N N -0.809 117.922 118.700 0.051 0.000 2.902 241 N HA 0.091 4.832 4.740 0.001 0.000 0.268 241 N C 0.425 175.988 175.510 0.089 0.000 1.450 241 N CA -0.763 52.363 53.050 0.126 0.000 0.819 241 N CB 0.571 39.192 38.487 0.223 0.000 1.540 241 N HN -0.111 nan 8.380 nan 0.000 0.545 242 H N -0.407 118.678 119.070 0.026 0.000 2.353 242 H HA -0.011 4.546 4.556 0.001 0.000 0.300 242 H C 1.068 176.404 175.328 0.013 0.000 1.090 242 H CA 1.997 58.051 56.048 0.010 0.000 1.327 242 H CB 0.302 30.067 29.762 0.004 0.000 1.383 242 H HN 0.687 nan 8.280 nan 0.000 0.508 243 Q N -0.512 119.411 119.800 0.204 0.000 2.084 243 Q HA -0.101 4.239 4.340 0.001 0.000 0.202 243 Q C 2.434 178.476 176.000 0.070 0.000 0.978 243 Q CA 1.103 56.985 55.803 0.132 0.000 0.844 243 Q CB -0.187 28.611 28.738 0.100 0.000 0.898 243 Q HN 0.558 nan 8.270 nan 0.000 0.426 244 G N -0.101 108.732 108.800 0.055 0.000 2.446 244 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 244 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 244 G C 1.424 176.318 174.900 -0.010 0.000 1.168 244 G CA 1.141 46.254 45.100 0.022 0.000 0.771 244 G HN 0.273 nan 8.290 nan 0.000 0.551 245 V N 0.413 120.304 119.914 -0.039 0.000 2.407 245 V HA -0.222 3.898 4.120 0.001 0.000 0.248 245 V C 2.732 178.792 176.094 -0.057 0.000 1.055 245 V CA 2.189 64.446 62.300 -0.072 0.000 1.049 245 V CB -0.495 31.245 31.823 -0.138 0.000 0.662 245 V HN 0.459 nan 8.190 nan 0.000 0.455 246 Q N -0.007 119.772 119.800 -0.035 0.000 2.119 246 Q HA -0.152 4.189 4.340 0.001 0.000 0.201 246 Q C 1.412 177.418 176.000 0.010 0.000 0.972 246 Q CA 1.246 57.050 55.803 0.001 0.000 0.847 246 Q CB 0.042 28.821 28.738 0.069 0.000 0.903 246 Q HN 0.581 nan 8.270 nan 0.000 0.433 247 N N 0.339 119.047 118.700 0.013 0.000 2.268 247 N HA 0.009 4.750 4.740 0.001 0.000 0.204 247 N C 1.090 176.601 175.510 0.003 0.000 1.124 247 N CA -0.007 53.050 53.050 0.013 0.000 0.838 247 N CB 0.258 38.758 38.487 0.022 0.000 0.994 247 N HN 0.218 nan 8.380 nan 0.000 0.489 248 I N 1.242 121.807 120.570 -0.007 0.000 2.185 248 I HA -0.310 3.861 4.170 0.001 0.000 0.246 248 I C 1.360 177.471 176.117 -0.010 0.000 1.088 248 I CA 1.714 63.006 61.300 -0.013 0.000 1.347 248 I CB 0.036 38.021 38.000 -0.024 0.000 1.041 248 I HN 0.007 nan 8.210 nan 0.000 0.415 249 D N -0.215 120.179 120.400 -0.009 0.000 2.084 249 D HA -0.168 4.472 4.640 0.001 0.000 0.194 249 D C 2.522 178.819 176.300 -0.005 0.000 0.990 249 D CA 1.911 55.907 54.000 -0.008 0.000 0.826 249 D CB -0.443 40.352 40.800 -0.008 0.000 0.971 249 D HN 0.531 nan 8.370 nan 0.000 0.453 250 S N 0.024 115.723 115.700 -0.002 0.000 2.383 250 S HA -0.096 4.374 4.470 0.001 0.000 0.227 250 S C 2.273 176.875 174.600 0.003 0.000 1.026 250 S CA 0.511 58.712 58.200 0.001 0.000 0.981 250 S CB -0.627 62.575 63.200 0.004 0.000 0.818 250 S HN 0.251 nan 8.310 nan 0.000 0.472 251 I N 1.578 122.150 120.570 0.003 0.000 2.142 251 I HA -0.162 4.008 4.170 0.001 0.000 0.240 251 I C 2.504 178.622 176.117 0.002 0.000 1.078 251 I CA 1.481 62.784 61.300 0.005 0.000 1.343 251 I CB -0.487 37.515 38.000 0.004 0.000 1.046 251 I HN 0.257 nan 8.210 nan 0.000 0.405 252 I N 0.680 121.249 120.570 -0.003 0.000 2.151 252 I HA -0.350 3.820 4.170 0.001 0.000 0.243 252 I C 2.650 178.767 176.117 -0.001 0.000 1.080 252 I CA 1.696 62.994 61.300 -0.004 0.000 1.339 252 I CB -0.336 37.659 38.000 -0.008 0.000 1.039 252 I HN 0.293 nan 8.210 nan 0.000 0.409 253 E N 1.058 121.257 120.200 -0.001 0.000 2.085 253 E HA -0.259 4.091 4.350 0.001 0.000 0.194 253 E C 2.027 178.629 176.600 0.003 0.000 0.994 253 E CA 1.624 58.024 56.400 -0.001 0.000 0.801 253 E CB -0.068 29.630 29.700 -0.003 0.000 0.743 253 E HN 0.335 nan 8.360 nan 0.000 0.453 254 E N 0.340 120.543 120.200 0.005 0.000 2.112 254 E HA -0.007 4.343 4.350 0.001 0.000 0.190 254 E C 0.886 177.493 176.600 0.012 0.000 0.979 254 E CA 0.757 57.162 56.400 0.009 0.000 0.814 254 E CB -0.279 29.427 29.700 0.011 0.000 0.762 254 E HN 0.328 nan 8.360 nan 0.000 0.460 255 S N 0.708 116.415 115.700 0.011 0.000 2.608 255 S HA 0.096 4.566 4.470 0.001 0.000 0.261 255 S C 0.643 175.253 174.600 0.017 0.000 1.314 255 S CA -0.458 57.751 58.200 0.015 0.000 0.992 255 S CB 1.091 64.298 63.200 0.012 0.000 0.935 255 S HN -0.086 nan 8.310 nan 0.000 0.564 256 D N 0.375 120.789 120.400 0.024 0.000 2.366 256 D HA 0.285 4.925 4.640 0.001 0.000 0.205 256 D C 0.819 177.135 176.300 0.025 0.000 1.022 256 D CA 0.790 54.806 54.000 0.026 0.000 0.868 256 D CB 0.446 41.266 40.800 0.033 0.000 0.953 256 D HN 0.754 nan 8.370 nan 0.000 0.514 257 G N 0.077 108.891 108.800 0.022 0.000 2.559 257 G HA2 0.488 4.449 3.960 0.001 0.000 0.291 257 G HA3 0.488 4.449 3.960 0.001 0.000 0.291 257 G C -1.825 173.066 174.900 -0.014 0.000 1.424 257 G CA -0.503 44.602 45.100 0.008 0.000 0.786 257 G HN -0.090 nan 8.290 nan 0.000 0.485 258 I N 0.951 121.497 120.570 -0.041 0.000 2.533 258 I HA 0.432 4.603 4.170 0.001 0.000 0.290 258 I C -0.380 175.668 176.117 -0.116 0.000 1.056 258 I CA -0.593 60.668 61.300 -0.066 0.000 1.057 258 I CB 1.917 39.888 38.000 -0.048 0.000 1.240 258 I HN 0.523 nan 8.210 nan 0.000 0.423 259 M N 6.229 125.732 119.600 -0.162 0.000 2.180 259 M HA 0.381 4.861 4.480 0.001 0.000 0.350 259 M C -0.863 175.347 176.300 -0.150 0.000 1.125 259 M CA -0.715 54.460 55.300 -0.208 0.000 1.031 259 M CB 1.445 33.847 32.600 -0.331 0.000 1.623 259 M HN 0.278 nan 8.290 nan 0.000 0.451 260 V N 5.383 125.222 119.914 -0.125 0.000 2.287 260 V HA 0.177 4.297 4.120 0.001 0.000 0.246 260 V C 0.676 176.702 176.094 -0.113 0.000 1.165 260 V CA -0.450 61.789 62.300 -0.101 0.000 1.088 260 V CB -0.493 31.286 31.823 -0.073 0.000 1.242 260 V HN 0.876 nan 8.190 nan 0.000 0.497 261 A N 5.439 128.177 122.820 -0.137 0.000 2.906 261 A HA 0.267 4.588 4.320 0.001 0.000 0.289 261 A C 1.499 179.013 177.584 -0.117 0.000 1.675 261 A CA -0.237 51.712 52.037 -0.146 0.000 1.372 261 A CB -0.386 18.489 19.000 -0.209 0.000 1.091 261 A HN 0.816 nan 8.150 nan 0.000 0.579 262 R N 1.671 122.122 120.500 -0.083 0.000 2.189 262 R HA -0.080 4.261 4.340 0.001 0.000 0.218 262 R C 2.229 178.502 176.300 -0.045 0.000 1.074 262 R CA 1.062 57.127 56.100 -0.059 0.000 0.991 262 R CB 0.002 30.275 30.300 -0.045 0.000 0.883 262 R HN 0.702 nan 8.270 nan 0.000 0.457 263 G N 1.479 110.255 108.800 -0.041 0.000 2.453 263 G HA2 -0.260 3.701 3.960 0.001 0.000 0.215 263 G HA3 -0.260 3.701 3.960 0.001 0.000 0.215 263 G C 1.007 175.903 174.900 -0.006 0.000 1.201 263 G CA 0.908 45.999 45.100 -0.014 0.000 0.784 263 G HN 0.195 nan 8.290 nan 0.000 0.545 264 D N -0.005 120.378 120.400 -0.028 0.000 2.123 264 D HA -0.045 4.596 4.640 0.001 0.000 0.200 264 D C 2.489 178.789 176.300 -0.001 0.000 0.976 264 D CA 0.467 54.474 54.000 0.012 0.000 0.831 264 D CB -0.147 40.627 40.800 -0.043 0.000 0.974 264 D HN 0.158 nan 8.370 nan 0.000 0.469 265 L N 1.163 122.355 121.223 -0.051 0.000 2.127 265 L HA -0.061 4.280 4.340 0.001 0.000 0.211 265 L C 2.149 178.997 176.870 -0.037 0.000 1.089 265 L CA 1.635 56.449 54.840 -0.043 0.000 0.757 265 L CB -0.666 41.352 42.059 -0.068 0.000 0.899 265 L HN 0.009 nan 8.230 nan 0.000 0.434 266 G N -2.216 106.563 108.800 -0.035 0.000 2.679 266 G HA2 -0.024 3.937 3.960 0.001 0.000 0.212 266 G HA3 -0.024 3.937 3.960 0.001 0.000 0.212 266 G C 1.158 176.030 174.900 -0.046 0.000 1.137 266 G CA 0.881 45.961 45.100 -0.033 0.000 0.787 266 G HN 0.372 nan 8.290 nan 0.000 0.534 267 V N -0.725 119.153 119.914 -0.061 0.000 3.048 267 V HA 0.137 4.258 4.120 0.001 0.000 0.241 267 V C 2.257 178.242 176.094 -0.181 0.000 1.129 267 V CA 0.860 63.071 62.300 -0.150 0.000 1.128 267 V CB 0.214 31.955 31.823 -0.137 0.000 0.849 267 V HN 0.191 nan 8.190 nan 0.000 0.475 268 E N 0.973 121.129 120.200 -0.074 0.000 2.106 268 E HA 0.039 4.389 4.350 0.001 0.000 0.192 268 E C 0.821 177.423 176.600 0.002 0.000 0.984 268 E CA 0.834 57.217 56.400 -0.028 0.000 0.806 268 E CB 0.057 29.787 29.700 0.050 0.000 0.750 268 E HN 0.807 nan 8.360 nan 0.000 0.458 269 I N -3.302 117.262 120.570 -0.010 0.000 2.797 269 I HA 0.540 4.711 4.170 0.001 0.000 0.307 269 I C -2.461 173.643 176.117 -0.022 0.000 1.033 269 I CA -3.079 58.223 61.300 0.003 0.000 1.071 269 I CB 1.924 39.905 38.000 -0.032 0.000 1.255 269 I HN -0.310 nan 8.210 nan 0.000 0.445 270 P HA 0.032 nan 4.420 nan 0.000 0.264 270 P C 0.427 177.718 177.300 -0.015 0.000 1.183 270 P CA 0.200 63.295 63.100 -0.007 0.000 0.763 270 P CB 0.932 32.636 31.700 0.007 0.000 0.807 271 A N 4.567 127.379 122.820 -0.013 0.000 1.948 271 A HA -0.237 4.084 4.320 0.001 0.000 0.220 271 A C 1.878 179.455 177.584 -0.012 0.000 1.177 271 A CA 1.782 53.811 52.037 -0.014 0.000 0.636 271 A CB -0.949 18.047 19.000 -0.007 0.000 0.815 271 A HN 0.685 nan 8.150 nan 0.000 0.449 272 E N 0.157 120.353 120.200 -0.008 0.000 2.204 272 E HA -0.197 4.154 4.350 0.001 0.000 0.194 272 E C 1.224 177.816 176.600 -0.013 0.000 0.989 272 E CA 1.164 57.560 56.400 -0.007 0.000 0.824 272 E CB -0.365 29.334 29.700 -0.003 0.000 0.756 272 E HN 0.523 nan 8.360 nan 0.000 0.477 273 K N 1.040 121.430 120.400 -0.017 0.000 2.288 273 K HA 0.010 4.330 4.320 0.001 0.000 0.201 273 K C 2.302 178.882 176.600 -0.033 0.000 1.048 273 K CA 0.744 57.015 56.287 -0.026 0.000 0.956 273 K CB -0.280 32.200 32.500 -0.033 0.000 0.746 273 K HN 0.074 nan 8.250 nan 0.000 0.461 274 V N 1.591 121.486 119.914 -0.031 0.000 2.380 274 V HA -0.231 3.889 4.120 0.001 0.000 0.251 274 V C 2.482 178.560 176.094 -0.028 0.000 1.063 274 V CA 1.453 63.733 62.300 -0.034 0.000 1.055 274 V CB -0.594 31.211 31.823 -0.031 0.000 0.657 274 V HN -0.011 nan 8.190 nan 0.000 0.455 275 V N -0.360 119.542 119.914 -0.020 0.000 2.261 275 V HA -0.222 3.899 4.120 0.001 0.000 0.246 275 V C 2.373 178.457 176.094 -0.016 0.000 1.047 275 V CA 2.039 64.331 62.300 -0.013 0.000 1.015 275 V CB -0.625 31.194 31.823 -0.007 0.000 0.642 275 V HN 0.422 nan 8.190 nan 0.000 0.446 276 V N 0.349 120.250 119.914 -0.021 0.000 2.427 276 V HA -0.183 3.938 4.120 0.001 0.000 0.248 276 V C 2.739 178.813 176.094 -0.033 0.000 1.051 276 V CA 1.751 64.035 62.300 -0.026 0.000 1.048 276 V CB -1.183 30.624 31.823 -0.027 0.000 0.666 276 V HN 0.534 nan 8.190 nan 0.000 0.456 277 A N -0.637 122.159 122.820 -0.040 0.000 1.883 277 A HA -0.333 3.988 4.320 0.001 0.000 0.217 277 A C 2.268 179.828 177.584 -0.041 0.000 1.186 277 A CA 2.267 54.275 52.037 -0.048 0.000 0.624 277 A CB -0.622 18.341 19.000 -0.061 0.000 0.822 277 A HN 0.574 nan 8.150 nan 0.000 0.444 278 Q N -0.278 119.501 119.800 -0.034 0.000 2.077 278 Q HA -0.251 4.090 4.340 0.001 0.000 0.206 278 Q C 2.074 178.064 176.000 -0.017 0.000 0.989 278 Q CA 2.102 57.889 55.803 -0.026 0.000 0.853 278 Q CB -0.162 28.564 28.738 -0.019 0.000 0.907 278 Q HN 0.699 nan 8.270 nan 0.000 0.418 279 K N 0.015 120.406 120.400 -0.015 0.000 2.044 279 K HA -0.177 4.143 4.320 0.001 0.000 0.210 279 K C 2.119 178.705 176.600 -0.023 0.000 1.049 279 K CA 1.682 57.960 56.287 -0.015 0.000 0.927 279 K CB -0.226 32.263 32.500 -0.019 0.000 0.713 279 K HN 0.281 nan 8.250 nan 0.000 0.443 280 I N 1.232 121.785 120.570 -0.029 0.000 2.142 280 I HA -0.301 3.869 4.170 0.001 0.000 0.240 280 I C 2.251 178.351 176.117 -0.029 0.000 1.078 280 I CA 1.287 62.567 61.300 -0.033 0.000 1.343 280 I CB -0.349 37.628 38.000 -0.037 0.000 1.046 280 I HN 0.112 nan 8.210 nan 0.000 0.405 281 L N 0.270 121.475 121.223 -0.030 0.000 2.056 281 L HA -0.193 4.147 4.340 0.001 0.000 0.207 281 L C 2.585 179.445 176.870 -0.017 0.000 1.078 281 L CA 1.505 56.328 54.840 -0.028 0.000 0.749 281 L CB -0.720 41.316 42.059 -0.038 0.000 0.901 281 L HN 0.247 nan 8.230 nan 0.000 0.433 282 I N -0.187 120.377 120.570 -0.009 0.000 2.127 282 I HA -0.282 3.888 4.170 0.001 0.000 0.241 282 I C 2.732 178.865 176.117 0.026 0.000 1.075 282 I CA 1.349 62.657 61.300 0.014 0.000 1.334 282 I CB -0.287 37.731 38.000 0.030 0.000 1.040 282 I HN 0.186 nan 8.210 nan 0.000 0.405 283 S N 0.431 116.135 115.700 0.006 0.000 2.368 283 S HA -0.185 4.285 4.470 0.001 0.000 0.225 283 S C 1.955 176.549 174.600 -0.010 0.000 1.030 283 S CA 1.303 59.497 58.200 -0.011 0.000 0.999 283 S CB -0.183 62.988 63.200 -0.049 0.000 0.844 283 S HN 0.347 nan 8.310 nan 0.000 0.459 284 K N 0.179 120.570 120.400 -0.015 0.000 2.097 284 K HA -0.061 4.259 4.320 0.001 0.000 0.206 284 K C 2.281 178.876 176.600 -0.008 0.000 1.049 284 K CA 1.275 57.552 56.287 -0.015 0.000 0.933 284 K CB -0.310 32.179 32.500 -0.019 0.000 0.717 284 K HN 0.358 nan 8.250 nan 0.000 0.442 285 C N 0.820 120.119 119.300 -0.002 0.000 2.440 285 C HA -0.039 4.421 4.460 0.001 0.000 0.278 285 C C 2.125 177.120 174.990 0.009 0.000 1.295 285 C CA 0.611 59.629 59.018 0.001 0.000 1.738 285 C CB -1.183 26.558 27.740 0.001 0.000 1.987 285 C HN 0.542 nan 8.230 nan 0.000 0.492 286 N N 0.624 119.344 118.700 0.034 0.000 2.149 286 N HA -0.135 4.606 4.740 0.001 0.000 0.188 286 N C 1.519 177.032 175.510 0.005 0.000 1.019 286 N CA 1.233 54.320 53.050 0.061 0.000 0.857 286 N CB -0.081 38.513 38.487 0.178 0.000 0.997 286 N HN 0.326 nan 8.380 nan 0.000 0.426 287 V N 1.079 120.988 119.914 -0.009 0.000 2.379 287 V HA -0.108 4.013 4.120 0.001 0.000 0.245 287 V C 2.306 178.379 176.094 -0.034 0.000 1.044 287 V CA 1.679 63.960 62.300 -0.032 0.000 1.036 287 V CB -0.686 31.123 31.823 -0.024 0.000 0.664 287 V HN 0.323 nan 8.190 nan 0.000 0.453 288 A N -0.297 122.511 122.820 -0.020 0.000 2.015 288 A HA 0.201 4.521 4.320 0.001 0.000 0.219 288 A C 2.020 179.593 177.584 -0.018 0.000 1.163 288 A CA 1.478 53.507 52.037 -0.014 0.000 0.646 288 A CB -0.715 18.280 19.000 -0.008 0.000 0.806 288 A HN 1.376 nan 8.150 nan 0.000 0.448 289 G N -1.252 107.530 108.800 -0.031 0.000 2.165 289 G HA2 -0.203 3.757 3.960 0.001 0.000 0.226 289 G HA3 -0.203 3.757 3.960 0.001 0.000 0.226 289 G C -0.082 174.812 174.900 -0.009 0.000 1.035 289 G CA 0.426 45.505 45.100 -0.035 0.000 0.744 289 G HN 0.606 nan 8.290 nan 0.000 0.501 290 K N 0.342 120.739 120.400 -0.004 0.000 2.259 290 K HA 0.539 4.860 4.320 0.001 0.000 0.252 290 K C -2.547 174.055 176.600 0.003 0.000 0.936 290 K CA -2.329 53.960 56.287 0.004 0.000 0.810 290 K CB 2.221 34.723 32.500 0.004 0.000 1.143 290 K HN -0.069 nan 8.250 nan 0.000 0.427 291 P HA -0.093 nan 4.420 nan 0.000 0.264 291 P C -1.121 176.174 177.300 -0.009 0.000 1.179 291 P CA -0.155 62.949 63.100 0.006 0.000 0.763 291 P CB 0.549 32.261 31.700 0.020 0.000 0.806 292 V N 4.792 124.696 119.914 -0.017 0.000 2.760 292 V HA 0.539 4.659 4.120 0.001 0.000 0.309 292 V C -1.000 175.063 176.094 -0.051 0.000 1.077 292 V CA -0.789 61.490 62.300 -0.035 0.000 0.910 292 V CB 1.589 33.402 31.823 -0.017 0.000 1.008 292 V HN 0.270 nan 8.190 nan 0.000 0.424 293 I N 6.139 126.654 120.570 -0.092 0.000 2.433 293 I HA 0.502 4.673 4.170 0.001 0.000 0.292 293 I C -0.232 175.826 176.117 -0.099 0.000 1.001 293 I CA -0.428 60.806 61.300 -0.110 0.000 1.119 293 I CB 1.707 39.586 38.000 -0.201 0.000 1.289 293 I HN 0.658 nan 8.210 nan 0.000 0.438 294 C N 6.031 125.289 119.300 -0.071 0.000 2.319 294 C HA 0.913 5.373 4.460 0.001 0.000 0.335 294 C C 0.306 175.258 174.990 -0.064 0.000 1.274 294 C CA 0.005 58.986 59.018 -0.060 0.000 1.806 294 C CB -0.254 27.464 27.740 -0.036 0.000 2.329 294 C HN 0.917 nan 8.230 nan 0.000 0.524 295 A N 4.150 126.931 122.820 -0.066 0.000 2.566 295 A HA 0.920 5.241 4.320 0.001 0.000 0.292 295 A C -0.170 177.389 177.584 -0.042 0.000 1.112 295 A CA -0.113 51.888 52.037 -0.060 0.000 0.707 295 A CB 0.984 19.930 19.000 -0.089 0.000 1.302 295 A HN 1.556 nan 8.150 nan 0.000 0.409 296 T N 1.134 115.671 114.554 -0.027 0.000 0.567 296 T HA -0.089 4.262 4.350 0.001 0.000 0.771 296 T C 0.000 174.693 174.700 -0.012 0.000 0.992 296 T CA 0.906 62.996 62.100 -0.016 0.000 4.062 296 T CB -1.320 67.537 68.868 -0.018 0.000 2.294 296 T HN 1.620 nan 8.240 nan 0.000 0.396 297 Q N 0.182 119.977 119.800 -0.007 0.000 2.481 297 Q HA -0.258 4.083 4.340 0.001 0.000 0.272 297 Q C 1.395 177.388 176.000 -0.011 0.000 1.157 297 Q CA 1.379 57.178 55.803 -0.006 0.000 0.935 297 Q CB -1.061 27.677 28.738 0.000 0.000 1.338 297 Q HN 0.817 nan 8.270 nan 0.000 0.494 298 M N -0.728 118.863 119.600 -0.014 0.000 2.193 298 M HA -0.032 4.448 4.480 0.001 0.000 0.265 298 M C 1.122 177.411 176.300 -0.019 0.000 1.071 298 M CA 1.363 56.654 55.300 -0.015 0.000 1.140 298 M CB 0.229 32.820 32.600 -0.016 0.000 1.369 298 M HN 0.263 nan 8.290 nan 0.000 0.423 299 L N -0.094 121.114 121.223 -0.025 0.000 3.168 299 L HA 0.175 4.515 4.340 0.001 0.000 0.277 299 L C 1.201 178.038 176.870 -0.055 0.000 1.308 299 L CA -0.376 54.439 54.840 -0.041 0.000 0.976 299 L CB 0.270 42.306 42.059 -0.039 0.000 1.383 299 L HN 0.083 nan 8.230 nan 0.000 0.572 300 E N 1.495 121.671 120.200 -0.040 0.000 2.086 300 E HA -0.293 4.057 4.350 0.001 0.000 0.205 300 E C 2.199 178.756 176.600 -0.073 0.000 1.027 300 E CA 2.386 58.759 56.400 -0.044 0.000 0.830 300 E CB 0.097 29.800 29.700 0.004 0.000 0.751 300 E HN 0.515 nan 8.360 nan 0.000 0.456 301 S N -0.600 115.093 115.700 -0.013 0.000 2.442 301 S HA -0.141 4.329 4.470 0.001 0.000 0.236 301 S C 1.846 176.430 174.600 -0.027 0.000 1.007 301 S CA 1.201 59.431 58.200 0.050 0.000 0.965 301 S CB -0.312 62.921 63.200 0.054 0.000 0.773 301 S HN 0.310 nan 8.310 nan 0.000 0.504 302 M N 1.530 121.071 119.600 -0.099 0.000 2.659 302 M HA 0.028 4.508 4.480 0.001 0.000 0.243 302 M C 1.346 177.585 176.300 -0.102 0.000 1.111 302 M CA 0.593 55.834 55.300 -0.099 0.000 1.070 302 M CB -0.668 31.862 32.600 -0.117 0.000 1.525 302 M HN 0.402 nan 8.290 nan 0.000 0.517 303 T N -0.535 113.826 114.554 -0.321 0.000 2.867 303 T HA -0.115 4.236 4.350 0.001 0.000 0.268 303 T C 0.980 175.390 174.700 -0.482 0.000 1.057 303 T CA 1.355 63.134 62.100 -0.535 0.000 1.136 303 T CB -0.102 68.189 68.868 -0.961 0.000 0.874 303 T HN 0.504 nan 8.240 nan 0.000 0.466 304 Y N 0.142 120.507 120.300 0.108 0.000 2.589 304 Y HA 0.400 4.950 4.550 0.001 0.000 0.271 304 Y C 0.688 176.715 175.900 0.212 0.000 1.107 304 Y CA -0.986 57.191 58.100 0.128 0.000 1.273 304 Y CB 0.097 38.596 38.460 0.064 0.000 1.266 304 Y HN 0.042 nan 8.280 nan 0.000 0.504 305 N N 2.813 121.648 118.700 0.224 0.000 2.405 305 N HA 0.195 4.936 4.740 0.001 0.000 0.299 305 N C -2.198 173.140 175.510 -0.285 0.000 1.075 305 N CA -1.896 51.174 53.050 0.033 0.000 0.884 305 N CB 1.475 39.964 38.487 0.002 0.000 1.194 305 N HN -0.169 nan 8.380 nan 0.000 0.491 306 P HA -0.079 nan 4.420 nan 0.000 0.223 306 P C -0.290 176.733 177.300 -0.461 0.000 1.151 306 P CA 1.126 63.691 63.100 -0.891 0.000 0.787 306 P CB 0.579 31.812 31.700 -0.778 0.000 0.788 307 R N 0.036 120.316 120.500 -0.366 0.000 2.740 307 R HA 0.493 4.833 4.340 0.001 0.000 0.282 307 R C -2.490 173.596 176.300 -0.356 0.000 0.969 307 R CA -2.195 53.649 56.100 -0.427 0.000 0.918 307 R CB 1.989 32.141 30.300 -0.248 0.000 1.175 307 R HN -0.010 nan 8.270 nan 0.000 0.464 308 P HA 0.128 nan 4.420 nan 0.000 0.280 308 P C -0.547 176.665 177.300 -0.146 0.000 1.272 308 P CA -0.488 62.456 63.100 -0.260 0.000 0.819 308 P CB 0.934 32.462 31.700 -0.287 0.000 1.122 309 T N -1.133 113.371 114.554 -0.082 0.000 2.754 309 T HA 0.217 4.567 4.350 0.001 0.000 0.286 309 T C 1.470 176.152 174.700 -0.030 0.000 0.997 309 T CA -0.550 61.524 62.100 -0.043 0.000 0.982 309 T CB 0.439 69.294 68.868 -0.021 0.000 1.027 309 T HN 0.179 nan 8.240 nan 0.000 0.529 310 R N 0.615 121.108 120.500 -0.011 0.000 2.090 310 R HA 0.068 4.409 4.340 0.001 0.000 0.228 310 R C 2.749 179.053 176.300 0.007 0.000 1.110 310 R CA 1.442 57.543 56.100 0.003 0.000 0.973 310 R CB -1.816 28.489 30.300 0.008 0.000 0.869 310 R HN 0.842 nan 8.270 nan 0.000 0.440 311 A N 1.475 124.297 122.820 0.003 0.000 1.908 311 A HA -0.210 4.111 4.320 0.001 0.000 0.218 311 A C 2.099 179.685 177.584 0.004 0.000 1.181 311 A CA 1.683 53.724 52.037 0.006 0.000 0.627 311 A CB -0.387 18.616 19.000 0.004 0.000 0.818 311 A HN 0.366 nan 8.150 nan 0.000 0.445 312 E N -0.538 119.658 120.200 -0.007 0.000 2.051 312 E HA -0.116 4.235 4.350 0.001 0.000 0.192 312 E C 2.030 178.626 176.600 -0.007 0.000 0.991 312 E CA 1.323 57.715 56.400 -0.014 0.000 0.799 312 E CB -0.285 29.395 29.700 -0.033 0.000 0.748 312 E HN 0.367 nan 8.360 nan 0.000 0.449 313 V N 0.900 120.813 119.914 -0.002 0.000 2.252 313 V HA -0.321 3.800 4.120 0.001 0.000 0.249 313 V C 2.430 178.533 176.094 0.015 0.000 1.056 313 V CA 2.046 64.357 62.300 0.018 0.000 1.022 313 V CB -0.781 31.064 31.823 0.037 0.000 0.641 313 V HN 0.320 nan 8.190 nan 0.000 0.445 314 S N -0.074 115.641 115.700 0.025 0.000 2.359 314 S HA -0.315 4.156 4.470 0.001 0.000 0.224 314 S C 1.898 176.518 174.600 0.033 0.000 1.035 314 S CA 2.344 60.570 58.200 0.042 0.000 1.018 314 S CB -0.530 62.697 63.200 0.045 0.000 0.876 314 S HN 0.731 nan 8.310 nan 0.000 0.448 315 D N 0.121 120.531 120.400 0.016 0.000 2.097 315 D HA -0.071 4.569 4.640 0.001 0.000 0.197 315 D C 1.954 178.248 176.300 -0.010 0.000 0.984 315 D CA 1.436 55.442 54.000 0.009 0.000 0.826 315 D CB -0.412 40.390 40.800 0.003 0.000 0.973 315 D HN 0.308 nan 8.370 nan 0.000 0.460 316 V N 0.872 120.772 119.914 -0.024 0.000 2.287 316 V HA -0.250 3.871 4.120 0.001 0.000 0.248 316 V C 2.616 178.648 176.094 -0.103 0.000 1.053 316 V CA 1.942 64.214 62.300 -0.047 0.000 1.027 316 V CB -1.048 30.756 31.823 -0.033 0.000 0.646 316 V HN 0.354 nan 8.190 nan 0.000 0.447 317 A N 0.071 122.811 122.820 -0.134 0.000 1.940 317 A HA -0.237 4.084 4.320 0.001 0.000 0.219 317 A C 2.052 179.369 177.584 -0.445 0.000 1.176 317 A CA 2.036 53.876 52.037 -0.329 0.000 0.631 317 A CB -0.618 18.239 19.000 -0.239 0.000 0.814 317 A HN 0.614 nan 8.150 nan 0.000 0.446 318 N N -0.033 118.623 118.700 -0.073 0.000 2.409 318 N HA 0.000 4.741 4.740 0.001 0.000 0.179 318 N C 1.864 177.420 175.510 0.077 0.000 1.032 318 N CA 1.077 54.210 53.050 0.139 0.000 0.898 318 N CB -0.285 38.315 38.487 0.187 0.000 0.971 318 N HN 0.481 nan 8.380 nan 0.000 0.441 319 A N 0.921 123.737 122.820 -0.006 0.000 1.877 319 A HA -0.085 4.235 4.320 0.001 0.000 0.216 319 A C 2.480 180.063 177.584 -0.001 0.000 1.186 319 A CA 1.206 53.242 52.037 -0.001 0.000 0.620 319 A CB -0.790 18.195 19.000 -0.024 0.000 0.822 319 A HN 0.071 nan 8.150 nan 0.000 0.443 320 V N -0.865 118.996 119.914 -0.089 0.000 2.287 320 V HA -0.266 3.855 4.120 0.001 0.000 0.248 320 V C 2.363 178.481 176.094 0.040 0.000 1.053 320 V CA 2.157 64.396 62.300 -0.102 0.000 1.027 320 V CB -1.054 30.616 31.823 -0.255 0.000 0.646 320 V HN 0.533 nan 8.190 nan 0.000 0.447 321 F N 0.940 120.936 119.950 0.077 0.000 2.171 321 F HA -0.132 4.395 4.527 0.001 0.000 0.300 321 F C 2.226 178.100 175.800 0.123 0.000 1.090 321 F CA 1.376 59.437 58.000 0.101 0.000 1.293 321 F CB -1.359 37.679 39.000 0.063 0.000 1.013 321 F HN 0.266 nan 8.300 nan 0.000 0.486 322 N N -0.918 117.944 118.700 0.270 0.000 2.166 322 N HA -0.000 4.740 4.740 0.001 0.000 0.186 322 N C 1.226 176.874 175.510 0.230 0.000 1.019 322 N CA 0.937 54.089 53.050 0.171 0.000 0.856 322 N CB -0.209 38.339 38.487 0.102 0.000 0.993 322 N HN 0.354 nan 8.380 nan 0.000 0.426 323 G N -0.168 108.801 108.800 0.281 0.000 2.189 323 G HA2 -0.054 3.906 3.960 0.001 0.000 0.113 323 G HA3 -0.054 3.906 3.960 0.001 0.000 0.113 323 G C -0.182 174.814 174.900 0.161 0.000 1.038 323 G CA -0.182 45.142 45.100 0.375 0.000 0.704 323 G HN 0.468 nan 8.290 nan 0.000 0.490 324 A N -0.265 122.603 122.820 0.080 0.000 2.462 324 A HA 0.586 4.907 4.320 0.001 0.000 0.243 324 A C 1.078 178.660 177.584 -0.003 0.000 1.076 324 A CA 1.020 53.072 52.037 0.025 0.000 0.773 324 A CB 0.350 19.351 19.000 0.001 0.000 1.010 324 A HN 0.268 nan 8.150 nan 0.000 0.493 325 D N -0.067 120.328 120.400 -0.009 0.000 2.137 325 D HA 0.045 4.685 4.640 0.001 0.000 0.202 325 D C 0.091 176.384 176.300 -0.012 0.000 0.970 325 D CA 1.388 55.380 54.000 -0.014 0.000 0.837 325 D CB 0.059 40.855 40.800 -0.006 0.000 0.981 325 D HN 0.547 nan 8.370 nan 0.000 0.475 326 C N -0.125 119.166 119.300 -0.016 0.000 2.779 326 C HA 0.735 5.195 4.460 0.001 0.000 0.314 326 C C -0.510 174.465 174.990 -0.025 0.000 1.231 326 C CA -1.136 57.874 59.018 -0.013 0.000 1.652 326 C CB 1.665 29.401 27.740 -0.007 0.000 2.198 326 C HN 0.122 nan 8.230 nan 0.000 0.483 327 V N 0.480 120.385 119.914 -0.016 0.000 2.656 327 V HA 0.713 4.833 4.120 0.001 0.000 0.307 327 V C -0.649 175.442 176.094 -0.006 0.000 1.051 327 V CA -0.570 61.718 62.300 -0.020 0.000 0.893 327 V CB 1.551 33.360 31.823 -0.022 0.000 0.999 327 V HN 0.988 nan 8.190 nan 0.000 0.426 328 M N 4.412 124.004 119.600 -0.013 0.000 2.537 328 M HA 0.720 5.201 4.480 0.001 0.000 0.324 328 M C -1.723 174.585 176.300 0.012 0.000 1.187 328 M CA -0.803 54.500 55.300 0.005 0.000 0.993 328 M CB 2.018 34.609 32.600 -0.015 0.000 1.666 328 M HN 0.751 nan 8.290 nan 0.000 0.461 329 L N 2.359 123.600 121.223 0.031 0.000 2.356 329 L HA 0.443 4.784 4.340 0.001 0.000 0.277 329 L C -0.174 176.719 176.870 0.037 0.000 0.996 329 L CA -0.302 54.553 54.840 0.026 0.000 0.822 329 L CB 2.111 44.188 42.059 0.029 0.000 1.256 329 L HN 0.799 nan 8.230 nan 0.000 0.413 330 S N 1.307 117.021 115.700 0.023 0.000 2.965 330 S HA 0.151 4.622 4.470 0.001 0.000 0.165 330 S C 1.622 176.228 174.600 0.010 0.000 0.735 330 S CA 0.446 58.665 58.200 0.030 0.000 0.985 330 S CB -0.177 63.040 63.200 0.028 0.000 0.675 330 S HN 0.863 nan 8.310 nan 0.000 0.592 331 G N 1.116 109.909 108.800 -0.012 0.000 2.432 331 G HA2 -0.186 3.775 3.960 0.001 0.000 0.219 331 G HA3 -0.186 3.775 3.960 0.001 0.000 0.219 331 G C 1.051 175.914 174.900 -0.062 0.000 1.135 331 G CA 1.094 46.170 45.100 -0.040 0.000 0.767 331 G HN 0.515 nan 8.290 nan 0.000 0.550 332 E N 0.149 120.311 120.200 -0.063 0.000 2.147 332 E HA -0.155 4.196 4.350 0.001 0.000 0.199 332 E C 2.781 179.363 176.600 -0.029 0.000 1.005 332 E CA 2.059 58.419 56.400 -0.067 0.000 0.810 332 E CB -0.259 29.416 29.700 -0.042 0.000 0.736 332 E HN 0.630 nan 8.360 nan 0.000 0.460 333 T N -2.861 111.690 114.554 -0.004 0.000 3.034 333 T HA 0.368 4.718 4.350 0.001 0.000 0.248 333 T C 1.999 176.709 174.700 0.018 0.000 1.040 333 T CA 0.261 62.370 62.100 0.015 0.000 1.107 333 T CB -0.003 68.886 68.868 0.035 0.000 0.932 333 T HN 0.152 nan 8.240 nan 0.000 0.474 334 A N 3.360 126.189 122.820 0.015 0.000 1.858 334 A HA 0.016 4.336 4.320 0.001 0.000 0.216 334 A C 1.919 179.504 177.584 0.002 0.000 1.190 334 A CA 1.575 53.625 52.037 0.021 0.000 0.617 334 A CB -0.397 18.607 19.000 0.007 0.000 0.827 334 A HN 0.740 nan 8.150 nan 0.000 0.443 335 K N -1.364 119.021 120.400 -0.025 0.000 2.860 335 K HA 0.428 4.749 4.320 0.001 0.000 0.204 335 K C 0.265 176.837 176.600 -0.048 0.000 1.127 335 K CA 0.093 56.362 56.287 -0.030 0.000 1.050 335 K CB 0.154 32.633 32.500 -0.033 0.000 0.745 335 K HN 0.271 nan 8.250 nan 0.000 0.459 336 G N 0.811 109.575 108.800 -0.061 0.000 2.462 336 G HA2 0.186 4.146 3.960 0.001 0.000 0.319 336 G HA3 0.186 4.146 3.960 0.001 0.000 0.319 336 G C -0.101 174.744 174.900 -0.092 0.000 1.171 336 G CA -0.784 44.262 45.100 -0.090 0.000 0.920 336 G HN 0.158 nan 8.290 nan 0.000 0.499 337 K N -0.851 119.473 120.400 -0.128 0.000 2.296 337 K HA 0.037 4.358 4.320 0.001 0.000 0.200 337 K C -0.368 175.904 176.600 -0.548 0.000 1.048 337 K CA 0.879 56.964 56.287 -0.336 0.000 0.966 337 K CB 0.049 32.298 32.500 -0.418 0.000 0.754 337 K HN 0.520 nan 8.250 nan 0.000 0.466 338 Y N -0.593 119.695 120.300 -0.020 0.000 2.470 338 Y HA 0.210 4.760 4.550 0.001 0.000 0.352 338 Y C -2.200 173.698 175.900 -0.002 0.000 0.967 338 Y CA -2.204 55.893 58.100 -0.005 0.000 1.121 338 Y CB 1.067 39.524 38.460 -0.003 0.000 1.149 338 Y HN 0.016 nan 8.280 nan 0.000 0.641 339 P HA -0.140 nan 4.420 nan 0.000 0.215 339 P C 1.066 178.414 177.300 0.081 0.000 1.157 339 P CA 1.633 64.770 63.100 0.062 0.000 0.868 339 P CB 0.508 32.227 31.700 0.032 0.000 0.788 340 N N -0.356 118.397 118.700 0.089 0.000 2.142 340 N HA -0.129 4.612 4.740 0.001 0.000 0.186 340 N C 1.612 177.187 175.510 0.108 0.000 1.023 340 N CA 1.212 54.313 53.050 0.086 0.000 0.852 340 N CB -0.838 37.695 38.487 0.076 0.000 0.998 340 N HN 0.208 nan 8.380 nan 0.000 0.424 341 E N 0.427 120.717 120.200 0.151 0.000 2.150 341 E HA -0.057 4.294 4.350 0.001 0.000 0.193 341 E C 1.919 178.636 176.600 0.194 0.000 0.985 341 E CA 0.210 56.714 56.400 0.172 0.000 0.814 341 E CB -0.269 29.531 29.700 0.166 0.000 0.752 341 E HN 0.081 nan 8.360 nan 0.000 0.466 342 V N -0.175 119.822 119.914 0.138 0.000 2.379 342 V HA -0.188 3.932 4.120 0.001 0.000 0.245 342 V C 1.929 178.088 176.094 0.109 0.000 1.044 342 V CA 1.274 63.635 62.300 0.100 0.000 1.036 342 V CB -0.029 31.825 31.823 0.050 0.000 0.664 342 V HN 0.140 nan 8.190 nan 0.000 0.453 343 V N -0.140 119.827 119.914 0.089 0.000 2.343 343 V HA -0.316 3.805 4.120 0.001 0.000 0.247 343 V C 2.455 178.592 176.094 0.071 0.000 1.051 343 V CA 2.442 64.784 62.300 0.070 0.000 1.036 343 V CB -0.874 30.983 31.823 0.057 0.000 0.654 343 V HN 0.587 nan 8.190 nan 0.000 0.451 344 Q N -1.311 118.537 119.800 0.079 0.000 2.084 344 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 344 Q C 2.200 178.203 176.000 0.006 0.000 0.978 344 Q CA 2.186 58.010 55.803 0.035 0.000 0.844 344 Q CB -0.264 28.488 28.738 0.024 0.000 0.898 344 Q HN 0.717 nan 8.270 nan 0.000 0.426 345 Y N -0.015 120.279 120.300 -0.009 0.000 2.200 345 Y HA -0.226 4.324 4.550 0.001 0.000 0.290 345 Y C 2.347 178.233 175.900 -0.022 0.000 1.137 345 Y CA 1.528 59.618 58.100 -0.018 0.000 1.163 345 Y CB -0.074 38.372 38.460 -0.023 0.000 0.988 345 Y HN 0.141 nan 8.280 nan 0.000 0.518 346 M N -0.654 119.029 119.600 0.139 0.000 2.149 346 M HA -0.239 4.242 4.480 0.001 0.000 0.261 346 M C 2.251 178.561 176.300 0.017 0.000 1.064 346 M CA 1.954 57.291 55.300 0.061 0.000 1.102 346 M CB -0.133 32.493 32.600 0.044 0.000 1.369 346 M HN 0.277 nan 8.290 nan 0.000 0.408 347 A N 0.094 122.920 122.820 0.010 0.000 1.898 347 A HA -0.195 4.125 4.320 0.001 0.000 0.216 347 A C 2.161 179.720 177.584 -0.041 0.000 1.181 347 A CA 1.819 53.847 52.037 -0.015 0.000 0.620 347 A CB -0.722 18.273 19.000 -0.008 0.000 0.819 347 A HN 0.579 nan 8.150 nan 0.000 0.442 348 R N -0.559 119.905 120.500 -0.059 0.000 2.096 348 R HA -0.038 4.302 4.340 0.001 0.000 0.235 348 R C 1.878 178.139 176.300 -0.064 0.000 1.127 348 R CA 1.506 57.552 56.100 -0.090 0.000 0.968 348 R CB -0.322 29.866 30.300 -0.186 0.000 0.861 348 R HN 0.600 nan 8.270 nan 0.000 0.440 349 I N -0.549 120.001 120.570 -0.033 0.000 2.286 349 I HA -0.299 3.871 4.170 0.001 0.000 0.245 349 I C 2.335 178.400 176.117 -0.088 0.000 1.104 349 I CA 0.710 61.989 61.300 -0.034 0.000 1.397 349 I CB -0.185 37.817 38.000 0.003 0.000 1.072 349 I HN 0.270 nan 8.210 nan 0.000 0.417 350 C N 0.491 119.738 119.300 -0.088 0.000 2.432 350 C HA -0.161 4.299 4.460 0.001 0.000 0.277 350 C C 2.751 177.662 174.990 -0.132 0.000 1.249 350 C CA 0.544 59.488 59.018 -0.122 0.000 1.725 350 C CB -0.932 26.753 27.740 -0.092 0.000 2.028 350 C HN 0.475 nan 8.230 nan 0.000 0.477 351 L N 0.823 121.981 121.223 -0.108 0.000 2.042 351 L HA -0.210 4.131 4.340 0.001 0.000 0.210 351 L C 2.724 179.538 176.870 -0.093 0.000 1.076 351 L CA 2.213 56.985 54.840 -0.113 0.000 0.749 351 L CB -0.511 41.496 42.059 -0.086 0.000 0.893 351 L HN 0.392 nan 8.230 nan 0.000 0.432 352 E N -0.032 120.125 120.200 -0.073 0.000 2.072 352 E HA -0.189 4.161 4.350 0.001 0.000 0.191 352 E C 1.973 178.555 176.600 -0.030 0.000 0.985 352 E CA 1.525 57.900 56.400 -0.041 0.000 0.801 352 E CB -0.135 29.546 29.700 -0.031 0.000 0.750 352 E HN 0.452 nan 8.360 nan 0.000 0.452 353 A N 0.523 123.275 122.820 -0.113 0.000 1.972 353 A HA -0.229 4.091 4.320 0.001 0.000 0.219 353 A C 2.218 179.764 177.584 -0.064 0.000 1.169 353 A CA 1.691 53.589 52.037 -0.232 0.000 0.635 353 A CB -0.700 17.904 19.000 -0.659 0.000 0.810 353 A HN 0.451 nan 8.150 nan 0.000 0.446 354 Q N -0.292 119.458 119.800 -0.084 0.000 2.170 354 Q HA -0.142 4.199 4.340 0.001 0.000 0.203 354 Q C 2.083 178.106 176.000 0.038 0.000 0.976 354 Q CA 1.662 57.440 55.803 -0.041 0.000 0.858 354 Q CB -0.143 28.504 28.738 -0.151 0.000 0.907 354 Q HN 0.587 nan 8.270 nan 0.000 0.433 355 S N -0.242 115.480 115.700 0.037 0.000 2.399 355 S HA -0.080 4.390 4.470 0.001 0.000 0.231 355 S C 1.676 176.363 174.600 0.146 0.000 1.022 355 S CA 1.001 59.243 58.200 0.070 0.000 0.983 355 S CB -0.069 63.154 63.200 0.039 0.000 0.803 355 S HN 0.554 nan 8.310 nan 0.000 0.480 356 A N 0.199 123.152 122.820 0.223 0.000 2.195 356 A HA 0.337 4.658 4.320 0.001 0.000 0.210 356 A C 0.684 178.512 177.584 0.407 0.000 1.165 356 A CA -0.166 52.047 52.037 0.293 0.000 0.806 356 A CB -0.148 19.047 19.000 0.324 0.000 0.847 356 A HN 0.380 nan 8.150 nan 0.000 0.482 357 L N 1.227 122.700 121.223 0.416 0.000 2.477 357 L HA 0.167 4.507 4.340 0.001 0.000 0.272 357 L C 0.019 177.041 176.870 0.252 0.000 1.157 357 L CA -0.094 54.974 54.840 0.379 0.000 0.889 357 L CB -0.055 42.197 42.059 0.323 0.000 1.158 357 L HN 0.231 nan 8.230 nan 0.000 0.473 358 N N 3.785 122.545 118.700 0.100 0.000 2.421 358 N HA 0.022 4.762 4.740 0.001 0.000 0.260 358 N C 0.586 176.186 175.510 0.150 0.000 1.173 358 N CA 0.274 53.269 53.050 -0.091 0.000 0.960 358 N CB 0.470 38.652 38.487 -0.509 0.000 1.273 358 N HN 0.722 nan 8.380 nan 0.000 0.497 359 E N 1.775 122.120 120.200 0.241 0.000 2.170 359 E HA -0.141 4.210 4.350 0.001 0.000 0.191 359 E C 0.709 177.520 176.600 0.350 0.000 0.981 359 E CA 0.565 57.165 56.400 0.334 0.000 0.830 359 E CB -0.022 29.885 29.700 0.346 0.000 0.775 359 E HN 0.608 nan 8.360 nan 0.000 0.470 360 Y N 0.793 121.144 120.300 0.085 0.000 2.224 360 Y HA -0.203 4.348 4.550 0.001 0.000 0.289 360 Y C 1.918 177.784 175.900 -0.056 0.000 1.146 360 Y CA 0.934 58.899 58.100 -0.224 0.000 1.182 360 Y CB -0.127 38.170 38.460 -0.271 0.000 0.983 360 Y HN -0.152 nan 8.280 nan 0.000 0.524 361 V N -0.543 119.341 119.914 -0.049 0.000 2.379 361 V HA -0.263 3.857 4.120 0.001 0.000 0.245 361 V C 2.182 178.235 176.094 -0.068 0.000 1.044 361 V CA 1.897 64.113 62.300 -0.141 0.000 1.036 361 V CB -0.951 30.807 31.823 -0.110 0.000 0.664 361 V HN 0.429 nan 8.190 nan 0.000 0.453 362 F N 0.020 119.942 119.950 -0.047 0.000 2.091 362 F HA -0.298 4.229 4.527 0.001 0.000 0.299 362 F C 2.243 178.066 175.800 0.039 0.000 1.103 362 F CA 2.358 60.363 58.000 0.008 0.000 1.228 362 F CB -0.299 38.746 39.000 0.076 0.000 0.984 362 F HN 0.250 nan 8.300 nan 0.000 0.477 363 F N 1.539 121.606 119.950 0.195 0.000 2.069 363 F HA -0.289 4.239 4.527 0.001 0.000 0.298 363 F C 2.241 178.047 175.800 0.011 0.000 1.113 363 F CA 2.087 60.158 58.000 0.118 0.000 1.214 363 F CB -1.169 37.854 39.000 0.038 0.000 0.978 363 F HN -0.076 nan 8.300 nan 0.000 0.474 364 N N 0.167 118.515 118.700 -0.588 0.000 2.244 364 N HA -0.129 4.611 4.740 0.001 0.000 0.183 364 N C 1.984 177.269 175.510 -0.375 0.000 1.016 364 N CA 1.425 54.048 53.050 -0.712 0.000 0.866 364 N CB -0.376 37.696 38.487 -0.691 0.000 0.980 364 N HN 0.319 nan 8.380 nan 0.000 0.430 365 S N 1.020 116.574 115.700 -0.243 0.000 2.383 365 S HA 0.058 4.529 4.470 0.001 0.000 0.227 365 S C 2.096 176.620 174.600 -0.126 0.000 1.026 365 S CA 0.451 58.542 58.200 -0.182 0.000 0.981 365 S CB 0.061 63.139 63.200 -0.204 0.000 0.818 365 S HN 0.254 nan 8.310 nan 0.000 0.472 366 I N 1.296 121.826 120.570 -0.066 0.000 2.233 366 I HA -0.136 4.034 4.170 0.001 0.000 0.243 366 I C 2.597 178.720 176.117 0.010 0.000 1.093 366 I CA 1.021 62.309 61.300 -0.022 0.000 1.380 366 I CB -0.209 37.803 38.000 0.020 0.000 1.067 366 I HN 0.183 nan 8.210 nan 0.000 0.413 367 K N 1.181 121.609 120.400 0.047 0.000 2.074 367 K HA -0.280 4.040 4.320 0.001 0.000 0.209 367 K C 2.079 178.667 176.600 -0.020 0.000 1.048 367 K CA 1.777 58.113 56.287 0.081 0.000 0.926 367 K CB -0.018 32.361 32.500 -0.202 0.000 0.713 367 K HN 0.045 nan 8.250 nan 0.000 0.444 368 K N 0.359 120.703 120.400 -0.094 0.000 2.209 368 K HA -0.029 4.291 4.320 0.001 0.000 0.204 368 K C 1.370 177.939 176.600 -0.051 0.000 1.048 368 K CA 0.808 57.043 56.287 -0.088 0.000 0.940 368 K CB 0.126 32.557 32.500 -0.115 0.000 0.729 368 K HN 0.142 nan 8.250 nan 0.000 0.451 369 L N 1.046 122.249 121.223 -0.033 0.000 2.791 369 L HA 0.131 4.471 4.340 0.001 0.000 0.239 369 L C -0.312 176.566 176.870 0.013 0.000 1.203 369 L CA -0.339 54.489 54.840 -0.020 0.000 1.002 369 L CB 0.293 42.331 42.059 -0.036 0.000 1.295 369 L HN 0.061 nan 8.230 nan 0.000 0.504 370 Q N -0.404 119.417 119.800 0.034 0.000 2.274 370 Q HA 0.250 4.590 4.340 0.001 0.000 0.260 370 Q C -0.448 175.596 176.000 0.074 0.000 0.974 370 Q CA -0.461 55.388 55.803 0.076 0.000 0.876 370 Q CB 1.891 30.703 28.738 0.124 0.000 1.297 370 Q HN 0.130 nan 8.270 nan 0.000 0.446 371 H N 2.418 121.497 119.070 0.015 0.000 2.848 371 H HA 0.225 4.781 4.556 0.001 0.000 0.341 371 H C -0.783 174.550 175.328 0.009 0.000 1.060 371 H CA 0.351 56.403 56.048 0.006 0.000 1.444 371 H CB 0.459 30.223 29.762 0.003 0.000 1.446 371 H HN 0.467 nan 8.280 nan 0.000 0.583 372 I N 7.617 127.872 120.570 -0.524 0.000 2.433 372 I HA 0.212 4.383 4.170 0.001 0.000 0.292 372 I C -1.765 174.133 176.117 -0.365 0.000 1.001 372 I CA -1.897 59.225 61.300 -0.296 0.000 1.119 372 I CB 2.016 39.903 38.000 -0.188 0.000 1.289 372 I HN 0.559 nan 8.210 nan 0.000 0.438 373 P HA 0.278 nan 4.420 nan 0.000 0.274 373 P C -0.928 176.395 177.300 0.039 0.000 1.237 373 P CA -0.363 62.724 63.100 -0.022 0.000 0.793 373 P CB 0.875 32.578 31.700 0.004 0.000 0.977 374 M N 0.348 119.963 119.600 0.025 0.000 2.471 374 M HA 0.221 4.701 4.480 0.001 0.000 0.309 374 M C 0.799 177.111 176.300 0.019 0.000 1.186 374 M CA -0.604 54.722 55.300 0.043 0.000 1.008 374 M CB 1.331 33.954 32.600 0.038 0.000 1.551 374 M HN 0.388 nan 8.290 nan 0.000 0.477 375 S N 0.704 116.408 115.700 0.007 0.000 2.564 375 S HA 0.298 4.769 4.470 0.001 0.000 0.278 375 S C 1.000 175.575 174.600 -0.043 0.000 1.333 375 S CA -0.275 57.898 58.200 -0.044 0.000 1.048 375 S CB 0.987 64.138 63.200 -0.080 0.000 0.900 375 S HN 0.765 nan 8.310 nan 0.000 0.505 376 A N 2.357 125.138 122.820 -0.064 0.000 1.896 376 A HA -0.273 4.048 4.320 0.001 0.000 0.220 376 A C 1.827 179.431 177.584 0.034 0.000 1.206 376 A CA 2.438 54.475 52.037 0.000 0.000 0.647 376 A CB -1.633 17.397 19.000 0.050 0.000 0.828 376 A HN 1.002 nan 8.150 nan 0.000 0.455 377 D N -0.928 119.453 120.400 -0.033 0.000 2.549 377 D HA -0.278 4.362 4.640 0.001 0.000 0.199 377 D C 1.901 178.239 176.300 0.064 0.000 1.034 377 D CA 2.290 56.316 54.000 0.044 0.000 0.880 377 D CB -0.362 40.385 40.800 -0.090 0.000 1.044 377 D HN 0.668 nan 8.370 nan 0.000 0.469 378 E N -1.056 119.170 120.200 0.045 0.000 2.152 378 E HA -0.046 4.305 4.350 0.001 0.000 0.192 378 E C 1.936 178.545 176.600 0.014 0.000 0.983 378 E CA 0.769 57.218 56.400 0.082 0.000 0.818 378 E CB -0.195 29.584 29.700 0.130 0.000 0.758 378 E HN 0.341 nan 8.360 nan 0.000 0.467 379 A N 0.360 123.179 122.820 -0.001 0.000 2.019 379 A HA -0.115 4.206 4.320 0.001 0.000 0.219 379 A C 2.290 179.847 177.584 -0.044 0.000 1.164 379 A CA 1.059 53.075 52.037 -0.034 0.000 0.644 379 A CB -0.408 18.585 19.000 -0.012 0.000 0.805 379 A HN 0.218 nan 8.150 nan 0.000 0.449 380 V N -1.056 118.852 119.914 -0.010 0.000 2.358 380 V HA -0.290 3.831 4.120 0.001 0.000 0.246 380 V C 2.596 178.668 176.094 -0.037 0.000 1.047 380 V CA 2.086 64.382 62.300 -0.008 0.000 1.035 380 V CB -0.835 31.009 31.823 0.034 0.000 0.658 380 V HN 0.727 nan 8.190 nan 0.000 0.452 381 C N -0.986 118.291 119.300 -0.037 0.000 2.466 381 C HA -0.096 4.364 4.460 0.001 0.000 0.278 381 C C 3.243 178.122 174.990 -0.185 0.000 1.288 381 C CA 1.218 60.210 59.018 -0.044 0.000 1.722 381 C CB -0.838 26.945 27.740 0.070 0.000 2.017 381 C HN 0.628 nan 8.230 nan 0.000 0.488 382 S N 0.937 116.380 115.700 -0.428 0.000 2.365 382 S HA -0.173 4.297 4.470 0.001 0.000 0.225 382 S C 1.949 176.485 174.600 -0.106 0.000 1.039 382 S CA 2.327 60.184 58.200 -0.572 0.000 1.033 382 S CB -0.257 62.568 63.200 -0.625 0.000 0.887 382 S HN 0.643 nan 8.310 nan 0.000 0.447 383 S N 0.796 116.450 115.700 -0.076 0.000 2.470 383 S HA 0.290 4.761 4.470 0.001 0.000 0.225 383 S C 2.100 176.689 174.600 -0.019 0.000 1.006 383 S CA 0.646 58.844 58.200 -0.003 0.000 0.934 383 S CB -0.323 62.869 63.200 -0.014 0.000 0.778 383 S HN 0.679 nan 8.310 nan 0.000 0.517 384 A N 1.143 123.930 122.820 -0.056 0.000 1.930 384 A HA 0.005 4.325 4.320 0.001 0.000 0.217 384 A C 2.198 179.724 177.584 -0.097 0.000 1.175 384 A CA 1.207 53.202 52.037 -0.069 0.000 0.627 384 A CB -0.647 18.314 19.000 -0.065 0.000 0.815 384 A HN 0.349 nan 8.150 nan 0.000 0.443 385 V N 0.853 120.684 119.914 -0.139 0.000 2.548 385 V HA -0.213 3.907 4.120 0.001 0.000 0.249 385 V C 2.350 178.267 176.094 -0.295 0.000 1.055 385 V CA 1.768 63.901 62.300 -0.278 0.000 1.065 385 V CB -1.002 30.597 31.823 -0.374 0.000 0.681 385 V HN 0.725 nan 8.190 nan 0.000 0.462 386 N N 0.334 118.976 118.700 -0.096 0.000 2.069 386 N HA -0.205 4.535 4.740 0.001 0.000 0.191 386 N C 2.007 177.596 175.510 0.133 0.000 1.031 386 N CA 1.857 55.028 53.050 0.203 0.000 0.852 386 N CB 0.016 38.679 38.487 0.294 0.000 1.018 386 N HN 0.413 nan 8.380 nan 0.000 0.423 387 S N 0.124 115.838 115.700 0.025 0.000 2.370 387 S HA -0.095 4.375 4.470 0.001 0.000 0.226 387 S C 2.098 176.665 174.600 -0.056 0.000 1.033 387 S CA 0.912 59.097 58.200 -0.026 0.000 1.011 387 S CB -0.233 62.926 63.200 -0.068 0.000 0.852 387 S HN 0.199 nan 8.310 nan 0.000 0.457 388 V N 0.392 120.244 119.914 -0.103 0.000 2.287 388 V HA -0.223 3.898 4.120 0.001 0.000 0.248 388 V C 1.920 177.895 176.094 -0.198 0.000 1.053 388 V CA 1.820 64.004 62.300 -0.194 0.000 1.027 388 V CB -0.848 30.776 31.823 -0.332 0.000 0.646 388 V HN 0.502 nan 8.190 nan 0.000 0.447 389 Y N 0.530 120.795 120.300 -0.058 0.000 2.242 389 Y HA -0.155 4.395 4.550 0.001 0.000 0.291 389 Y C 2.572 178.442 175.900 -0.050 0.000 1.137 389 Y CA 1.573 59.650 58.100 -0.038 0.000 1.181 389 Y CB -0.343 38.148 38.460 0.051 0.000 0.989 389 Y HN 0.331 nan 8.280 nan 0.000 0.527 390 E N -0.824 119.450 120.200 0.124 0.000 2.106 390 E HA -0.154 4.196 4.350 0.001 0.000 0.192 390 E C 1.878 178.484 176.600 0.011 0.000 0.984 390 E CA 1.802 58.236 56.400 0.057 0.000 0.806 390 E CB -0.168 29.561 29.700 0.049 0.000 0.750 390 E HN 0.539 nan 8.360 nan 0.000 0.458 391 T N -2.435 112.108 114.554 -0.018 0.000 3.022 391 T HA 0.183 4.534 4.350 0.001 0.000 0.250 391 T C 0.585 175.338 174.700 0.087 0.000 1.060 391 T CA -0.214 61.880 62.100 -0.011 0.000 1.013 391 T CB 0.152 68.905 68.868 -0.191 0.000 0.982 391 T HN -0.010 nan 8.240 nan 0.000 0.508 392 K N 0.925 121.341 120.400 0.028 0.000 3.117 392 K HA -0.103 4.218 4.320 0.001 0.000 0.269 392 K C 0.315 176.931 176.600 0.028 0.000 1.098 392 K CA 0.044 56.340 56.287 0.014 0.000 0.785 392 K CB -2.213 30.311 32.500 0.039 0.000 1.242 392 K HN 0.722 nan 8.250 nan 0.000 0.491 393 A N 1.087 123.915 122.820 0.013 0.000 2.561 393 A HA -0.009 4.312 4.320 0.001 0.000 0.234 393 A C 0.964 178.521 177.584 -0.045 0.000 1.055 393 A CA 0.633 52.686 52.037 0.026 0.000 0.756 393 A CB 0.232 19.221 19.000 -0.019 0.000 0.986 393 A HN 0.396 nan 8.150 nan 0.000 0.505 394 K N 0.508 120.894 120.400 -0.023 0.000 2.355 394 K HA 0.412 4.733 4.320 0.001 0.000 0.198 394 K C 0.209 176.750 176.600 -0.098 0.000 1.039 394 K CA 0.808 57.062 56.287 -0.056 0.000 1.075 394 K CB 0.589 33.081 32.500 -0.012 0.000 0.870 394 K HN 0.806 nan 8.250 nan 0.000 0.540 395 A N 0.842 123.618 122.820 -0.074 0.000 2.609 395 A HA 0.738 5.059 4.320 0.001 0.000 0.291 395 A C -1.749 175.794 177.584 -0.068 0.000 1.096 395 A CA -0.676 51.310 52.037 -0.086 0.000 0.684 395 A CB 1.516 20.525 19.000 0.016 0.000 1.282 395 A HN 0.088 nan 8.150 nan 0.000 0.412 396 M N 1.195 120.753 119.600 -0.070 0.000 2.386 396 M HA 0.562 5.042 4.480 0.001 0.000 0.293 396 M C -1.857 174.441 176.300 -0.002 0.000 1.120 396 M CA -0.569 54.704 55.300 -0.046 0.000 0.909 396 M CB 2.285 34.839 32.600 -0.077 0.000 1.661 396 M HN 0.456 nan 8.290 nan 0.000 0.452 397 V N 4.778 124.701 119.914 0.016 0.000 2.409 397 V HA 0.585 4.705 4.120 0.001 0.000 0.291 397 V C -0.858 175.258 176.094 0.037 0.000 1.020 397 V CA -0.690 61.634 62.300 0.040 0.000 0.848 397 V CB 1.800 33.659 31.823 0.060 0.000 0.990 397 V HN 0.638 nan 8.190 nan 0.000 0.430 398 V N 5.821 125.757 119.914 0.036 0.000 2.495 398 V HA 0.515 4.635 4.120 0.001 0.000 0.298 398 V C -0.211 175.908 176.094 0.042 0.000 1.031 398 V CA -0.738 61.587 62.300 0.042 0.000 0.871 398 V CB 1.953 33.797 31.823 0.036 0.000 0.988 398 V HN 0.608 nan 8.190 nan 0.000 0.432 399 L N 3.376 124.634 121.223 0.059 0.000 2.276 399 L HA 0.689 5.029 4.340 0.001 0.000 0.286 399 L C 0.186 177.079 176.870 0.037 0.000 1.061 399 L CA 0.215 55.071 54.840 0.028 0.000 0.807 399 L CB 1.442 43.505 42.059 0.006 0.000 1.177 399 L HN 0.771 nan 8.230 nan 0.000 0.429 400 S N 2.079 117.798 115.700 0.031 0.000 2.626 400 S HA 0.341 4.812 4.470 0.001 0.000 0.275 400 S C 0.099 174.729 174.600 0.049 0.000 1.175 400 S CA -0.738 57.489 58.200 0.045 0.000 0.982 400 S CB 1.112 64.342 63.200 0.049 0.000 1.093 400 S HN 0.661 nan 8.310 nan 0.000 0.472 401 N N 2.079 120.810 118.700 0.053 0.000 2.368 401 N HA -0.031 4.709 4.740 0.001 0.000 0.178 401 N C 1.783 177.330 175.510 0.062 0.000 1.021 401 N CA 1.571 54.660 53.050 0.064 0.000 0.875 401 N CB -0.415 38.109 38.487 0.063 0.000 1.020 401 N HN 0.778 nan 8.380 nan 0.000 0.433 402 T N -2.692 111.895 114.554 0.054 0.000 3.067 402 T HA 0.258 4.609 4.350 0.001 0.000 0.261 402 T C 1.509 176.236 174.700 0.045 0.000 1.110 402 T CA 1.108 63.236 62.100 0.048 0.000 1.113 402 T CB 0.190 69.086 68.868 0.046 0.000 0.917 402 T HN 0.331 nan 8.240 nan 0.000 0.499 403 G N 1.334 110.163 108.800 0.048 0.000 2.213 403 G HA2 -0.302 3.658 3.960 0.001 0.000 0.236 403 G HA3 -0.302 3.658 3.960 0.001 0.000 0.236 403 G C 1.057 175.986 174.900 0.049 0.000 0.991 403 G CA 0.369 45.497 45.100 0.045 0.000 0.629 403 G HN 0.511 nan 8.290 nan 0.000 0.517 404 R N 0.835 121.366 120.500 0.052 0.000 2.103 404 R HA -0.085 4.255 4.340 0.001 0.000 0.234 404 R C 2.847 179.187 176.300 0.067 0.000 1.132 404 R CA 2.294 58.428 56.100 0.057 0.000 0.925 404 R CB -0.535 29.801 30.300 0.061 0.000 0.842 404 R HN 0.432 nan 8.270 nan 0.000 0.430 405 S N 0.359 116.103 115.700 0.074 0.000 2.382 405 S HA -0.153 4.317 4.470 0.001 0.000 0.228 405 S C 1.988 176.633 174.600 0.074 0.000 1.027 405 S CA 1.115 59.364 58.200 0.082 0.000 0.991 405 S CB -0.199 63.051 63.200 0.084 0.000 0.823 405 S HN 0.507 nan 8.310 nan 0.000 0.469 406 A N 1.970 124.826 122.820 0.060 0.000 1.908 406 A HA -0.123 4.197 4.320 0.001 0.000 0.218 406 A C 2.188 179.805 177.584 0.054 0.000 1.181 406 A CA 1.353 53.421 52.037 0.051 0.000 0.627 406 A CB -0.437 18.588 19.000 0.042 0.000 0.818 406 A HN 0.406 nan 8.150 nan 0.000 0.445 407 R N -1.477 119.056 120.500 0.054 0.000 2.115 407 R HA -0.004 4.336 4.340 0.001 0.000 0.226 407 R C 2.035 178.373 176.300 0.064 0.000 1.100 407 R CA 1.023 57.153 56.100 0.049 0.000 0.980 407 R CB -0.402 29.922 30.300 0.041 0.000 0.875 407 R HN 0.454 nan 8.270 nan 0.000 0.445 408 L N 0.597 121.873 121.223 0.089 0.000 2.017 408 L HA -0.158 4.183 4.340 0.001 0.000 0.208 408 L C 2.053 179.055 176.870 0.220 0.000 1.073 408 L CA 1.607 56.532 54.840 0.141 0.000 0.745 408 L CB -0.317 41.828 42.059 0.143 0.000 0.894 408 L HN -0.090 nan 8.230 nan 0.000 0.432 409 V N -0.304 119.710 119.914 0.167 0.000 2.307 409 V HA -0.260 3.860 4.120 0.001 0.000 0.245 409 V C 2.751 178.940 176.094 0.159 0.000 1.045 409 V CA 1.555 63.958 62.300 0.171 0.000 1.024 409 V CB -1.534 30.340 31.823 0.084 0.000 0.651 409 V HN 0.551 nan 8.190 nan 0.000 0.449 410 A N 0.064 122.937 122.820 0.089 0.000 1.978 410 A HA -0.307 4.014 4.320 0.001 0.000 0.220 410 A C 2.339 179.941 177.584 0.030 0.000 1.170 410 A CA 2.276 54.342 52.037 0.048 0.000 0.636 410 A CB -0.622 18.394 19.000 0.027 0.000 0.810 410 A HN 0.571 nan 8.150 nan 0.000 0.448 411 K N -1.585 118.827 120.400 0.019 0.000 2.160 411 K HA -0.210 4.110 4.320 0.001 0.000 0.206 411 K C 1.113 177.605 176.600 -0.181 0.000 1.047 411 K CA 1.873 58.093 56.287 -0.111 0.000 0.930 411 K CB -0.301 32.082 32.500 -0.194 0.000 0.720 411 K HN 0.580 nan 8.250 nan 0.000 0.450 412 Y N 0.735 121.114 120.300 0.132 0.000 2.466 412 Y HA 0.207 4.757 4.550 0.001 0.000 0.272 412 Y C -0.144 175.893 175.900 0.229 0.000 1.169 412 Y CA -0.127 58.124 58.100 0.252 0.000 1.285 412 Y CB 0.462 39.099 38.460 0.294 0.000 1.078 412 Y HN -0.039 nan 8.280 nan 0.000 0.523 413 R N -0.060 120.540 120.500 0.166 0.000 3.079 413 R HA -0.148 4.192 4.340 0.001 0.000 0.254 413 R C -2.998 173.405 176.300 0.172 0.000 0.900 413 R CA 0.210 56.355 56.100 0.076 0.000 0.641 413 R CB -1.970 28.287 30.300 -0.072 0.000 1.307 413 R HN 0.266 nan 8.270 nan 0.000 0.477 414 P HA 0.021 nan 4.420 nan 0.000 0.274 414 P C 0.352 177.615 177.300 -0.062 0.000 1.237 414 P CA -0.259 62.791 63.100 -0.083 0.000 0.793 414 P CB 0.448 32.035 31.700 -0.189 0.000 0.977 415 N N 0.010 118.549 118.700 -0.268 0.000 2.362 415 N HA 0.034 4.774 4.740 0.001 0.000 0.211 415 N C 0.037 175.523 175.510 -0.040 0.000 1.170 415 N CA -0.389 52.628 53.050 -0.056 0.000 0.828 415 N CB -1.259 37.219 38.487 -0.014 0.000 1.034 415 N HN 0.442 nan 8.380 nan 0.000 0.475 416 C N -2.819 116.391 119.300 -0.151 0.000 3.080 416 C HA 0.773 5.233 4.460 0.001 0.000 0.307 416 C C -2.980 171.650 174.990 -0.600 0.000 1.311 416 C CA -2.225 56.602 59.018 -0.319 0.000 1.533 416 C CB 1.536 29.104 27.740 -0.287 0.000 1.970 416 C HN 0.019 nan 8.230 nan 0.000 0.467 417 P HA 0.372 nan 4.420 nan 0.000 0.271 417 P C -0.797 176.234 177.300 -0.448 0.000 1.216 417 P CA 0.297 62.746 63.100 -1.086 0.000 0.776 417 P CB 0.231 31.006 31.700 -1.541 0.000 0.881 418 I N 2.775 123.203 120.570 -0.236 0.000 2.312 418 I HA 0.184 4.354 4.170 0.001 0.000 0.290 418 I C -0.206 175.905 176.117 -0.010 0.000 1.008 418 I CA -0.819 60.427 61.300 -0.090 0.000 1.226 418 I CB 1.232 39.208 38.000 -0.041 0.000 1.371 418 I HN -0.030 nan 8.210 nan 0.000 0.468 419 V N 6.247 126.182 119.914 0.035 0.000 2.364 419 V HA 0.156 4.277 4.120 0.001 0.000 0.272 419 V C 0.003 176.114 176.094 0.028 0.000 1.036 419 V CA -0.519 61.832 62.300 0.086 0.000 0.880 419 V CB 1.361 33.307 31.823 0.205 0.000 0.991 419 V HN 0.858 nan 8.190 nan 0.000 0.460 420 C N 6.964 126.261 119.300 -0.005 0.000 2.295 420 C HA 0.710 5.170 4.460 0.001 0.000 0.331 420 C C 0.032 175.005 174.990 -0.028 0.000 1.280 420 C CA -0.307 58.708 59.018 -0.004 0.000 1.746 420 C CB 0.286 28.031 27.740 0.009 0.000 2.328 420 C HN 0.690 nan 8.230 nan 0.000 0.521 421 V N 6.697 126.603 119.914 -0.013 0.000 2.350 421 V HA 0.531 4.652 4.120 0.001 0.000 0.276 421 V C 0.553 176.655 176.094 0.013 0.000 1.028 421 V CA 0.122 62.413 62.300 -0.014 0.000 0.860 421 V CB 1.339 33.137 31.823 -0.041 0.000 0.990 421 V HN 1.000 nan 8.190 nan 0.000 0.453 422 T N 2.222 116.815 114.554 0.065 0.000 2.907 422 T HA 0.428 4.778 4.350 0.001 0.000 0.292 422 T C 0.868 175.677 174.700 0.181 0.000 1.043 422 T CA 0.248 62.413 62.100 0.109 0.000 1.003 422 T CB 1.846 70.783 68.868 0.115 0.000 1.084 422 T HN 0.827 nan 8.240 nan 0.000 0.483 423 T N 0.898 115.559 114.554 0.179 0.000 3.069 423 T HA 0.396 4.747 4.350 0.001 0.000 0.252 423 T C 0.571 175.503 174.700 0.387 0.000 1.053 423 T CA -0.190 62.034 62.100 0.208 0.000 0.964 423 T CB 0.011 68.972 68.868 0.155 0.000 1.005 423 T HN 0.423 nan 8.240 nan 0.000 0.532 424 R N 0.366 121.061 120.500 0.326 0.000 2.439 424 R HA 0.535 4.875 4.340 0.001 0.000 0.310 424 R C 0.207 176.562 176.300 0.092 0.000 0.955 424 R CA -0.717 55.511 56.100 0.212 0.000 0.853 424 R CB 1.429 31.797 30.300 0.112 0.000 1.171 424 R HN -0.048 nan 8.270 nan 0.000 0.449 425 L N 2.536 123.680 121.223 -0.131 0.000 2.083 425 L HA -0.161 4.179 4.340 0.001 0.000 0.209 425 L C 2.228 179.013 176.870 -0.141 0.000 1.083 425 L CA 1.882 56.532 54.840 -0.317 0.000 0.752 425 L CB -0.353 41.385 42.059 -0.535 0.000 0.899 425 L HN 0.696 nan 8.230 nan 0.000 0.433 426 Q N -1.590 118.158 119.800 -0.087 0.000 2.170 426 Q HA -0.199 4.141 4.340 0.001 0.000 0.203 426 Q C 1.812 177.798 176.000 -0.023 0.000 0.976 426 Q CA 2.031 57.801 55.803 -0.053 0.000 0.858 426 Q CB 0.031 28.745 28.738 -0.040 0.000 0.907 426 Q HN 0.473 nan 8.270 nan 0.000 0.433 427 T N -0.366 114.188 114.554 0.001 0.000 2.867 427 T HA -0.137 4.213 4.350 0.001 0.000 0.268 427 T C 1.828 176.539 174.700 0.018 0.000 1.057 427 T CA 1.121 63.234 62.100 0.022 0.000 1.136 427 T CB -0.336 68.560 68.868 0.048 0.000 0.874 427 T HN 0.427 nan 8.240 nan 0.000 0.466 428 C N 1.393 120.697 119.300 0.008 0.000 2.413 428 C HA -0.021 4.440 4.460 0.001 0.000 0.277 428 C C 2.822 177.808 174.990 -0.007 0.000 1.265 428 C CA 0.506 59.524 59.018 -0.001 0.000 1.752 428 C CB -0.952 26.776 27.740 -0.021 0.000 1.998 428 C HN 0.542 nan 8.230 nan 0.000 0.489 429 R N -0.006 120.482 120.500 -0.020 0.000 2.100 429 R HA -0.049 4.291 4.340 0.001 0.000 0.220 429 R C 2.213 178.513 176.300 0.001 0.000 1.091 429 R CA 0.814 56.904 56.100 -0.016 0.000 0.986 429 R CB -0.336 29.942 30.300 -0.036 0.000 0.888 429 R HN 0.633 nan 8.270 nan 0.000 0.444 430 Q N 0.553 120.354 119.800 0.003 0.000 2.369 430 Q HA -0.005 4.335 4.340 0.001 0.000 0.206 430 Q C 1.629 177.647 176.000 0.030 0.000 0.963 430 Q CA 0.743 56.555 55.803 0.016 0.000 0.894 430 Q CB 0.183 28.929 28.738 0.013 0.000 0.965 430 Q HN 0.326 nan 8.270 nan 0.000 0.475 431 L N 0.612 121.852 121.223 0.028 0.000 2.591 431 L HA -0.004 4.336 4.340 0.001 0.000 0.228 431 L C 1.009 177.903 176.870 0.040 0.000 1.133 431 L CA -0.167 54.694 54.840 0.034 0.000 0.880 431 L CB -0.028 42.050 42.059 0.031 0.000 1.033 431 L HN 0.137 nan 8.230 nan 0.000 0.450 432 N N 0.797 119.522 118.700 0.041 0.000 2.515 432 N HA -0.043 4.698 4.740 0.001 0.000 0.185 432 N C 1.530 177.076 175.510 0.060 0.000 1.109 432 N CA 0.881 53.961 53.050 0.050 0.000 0.903 432 N CB 0.117 38.631 38.487 0.045 0.000 0.969 432 N HN 0.549 nan 8.380 nan 0.000 0.450 433 I N -3.760 116.848 120.570 0.064 0.000 4.018 433 I HA 0.257 4.427 4.170 0.001 0.000 0.337 433 I C -0.167 175.977 176.117 0.045 0.000 1.327 433 I CA -0.072 61.269 61.300 0.068 0.000 1.100 433 I CB 0.192 38.254 38.000 0.103 0.000 1.025 433 I HN -0.316 nan 8.210 nan 0.000 0.396 434 T N 2.694 117.272 114.554 0.040 0.000 2.829 434 T HA 0.204 4.554 4.350 0.001 0.000 0.282 434 T C -0.284 174.433 174.700 0.029 0.000 0.990 434 T CA -0.280 61.838 62.100 0.030 0.000 1.028 434 T CB 1.510 70.397 68.868 0.032 0.000 0.951 434 T HN 0.258 nan 8.240 nan 0.000 0.460 435 Q N 1.752 121.561 119.800 0.015 0.000 2.293 435 Q HA 0.339 4.679 4.340 0.001 0.000 0.251 435 Q C 0.967 176.987 176.000 0.032 0.000 0.930 435 Q CA 0.592 56.403 55.803 0.012 0.000 0.893 435 Q CB 0.740 29.464 28.738 -0.023 0.000 1.215 435 Q HN 1.043 nan 8.270 nan 0.000 0.425 436 G N 2.458 111.301 108.800 0.072 0.000 2.168 436 G HA2 -0.221 3.739 3.960 0.001 0.000 0.257 436 G HA3 -0.221 3.739 3.960 0.001 0.000 0.257 436 G C -0.305 174.644 174.900 0.081 0.000 0.997 436 G CA 0.382 45.564 45.100 0.137 0.000 0.708 436 G HN 0.522 nan 8.290 nan 0.000 0.520 437 V N -0.124 119.832 119.914 0.070 0.000 2.555 437 V HA 0.667 4.787 4.120 0.001 0.000 0.302 437 V C -0.011 176.131 176.094 0.079 0.000 1.038 437 V CA -0.719 61.613 62.300 0.053 0.000 0.887 437 V CB 1.955 33.801 31.823 0.040 0.000 0.991 437 V HN 0.360 nan 8.190 nan 0.000 0.434 438 E N 1.849 122.100 120.200 0.086 0.000 2.248 438 E HA 0.565 4.915 4.350 0.001 0.000 0.267 438 E C -1.187 175.390 176.600 -0.040 0.000 0.877 438 E CA -0.467 55.992 56.400 0.098 0.000 0.759 438 E CB 2.255 32.131 29.700 0.294 0.000 1.182 438 E HN 0.636 nan 8.360 nan 0.000 0.418 439 S N 1.350 116.996 115.700 -0.089 0.000 2.525 439 S HA 0.485 4.955 4.470 0.001 0.000 0.290 439 S C -0.529 173.915 174.600 -0.259 0.000 1.152 439 S CA -0.734 57.392 58.200 -0.123 0.000 1.072 439 S CB 1.351 64.532 63.200 -0.031 0.000 1.027 439 S HN 0.235 nan 8.310 nan 0.000 0.500 440 V N 3.537 123.317 119.914 -0.223 0.000 2.487 440 V HA 0.426 4.546 4.120 0.001 0.000 0.298 440 V C -0.797 175.329 176.094 0.055 0.000 1.028 440 V CA -0.810 61.376 62.300 -0.190 0.000 0.860 440 V CB 1.259 32.917 31.823 -0.275 0.000 0.991 440 V HN 0.832 nan 8.190 nan 0.000 0.427 441 F N 5.886 125.807 119.950 -0.049 0.000 2.421 441 F HA 0.531 5.058 4.527 0.001 0.000 0.358 441 F C -0.606 175.230 175.800 0.060 0.000 1.115 441 F CA -1.394 56.609 58.000 0.007 0.000 1.160 441 F CB 0.625 39.614 39.000 -0.019 0.000 1.123 441 F HN 0.443 nan 8.300 nan 0.000 0.508 442 F N 6.736 126.359 119.950 -0.544 0.000 2.361 442 F HA 0.258 4.785 4.527 0.001 0.000 0.364 442 F C -0.039 175.217 175.800 -0.906 0.000 1.120 442 F CA -0.758 56.904 58.000 -0.564 0.000 1.102 442 F CB 0.282 39.121 39.000 -0.268 0.000 1.183 442 F HN 0.379 nan 8.300 nan 0.000 0.476 443 D N 5.407 125.040 120.400 -1.278 0.000 2.435 443 D HA 0.202 4.843 4.640 0.001 0.000 0.230 443 D C 0.990 176.917 176.300 -0.622 0.000 1.215 443 D CA 0.296 53.734 54.000 -0.936 0.000 0.947 443 D CB 1.275 41.718 40.800 -0.595 0.000 1.048 443 D HN 0.712 nan 8.370 nan 0.000 0.512 444 A N 3.733 126.372 122.820 -0.302 0.000 2.019 444 A HA -0.172 4.148 4.320 0.001 0.000 0.219 444 A C 1.766 179.183 177.584 -0.279 0.000 1.164 444 A CA 0.975 52.914 52.037 -0.163 0.000 0.644 444 A CB 0.002 19.026 19.000 0.038 0.000 0.805 444 A HN 0.433 nan 8.150 nan 0.000 0.449 445 D N -0.047 120.241 120.400 -0.188 0.000 2.178 445 D HA -0.125 4.515 4.640 0.001 0.000 0.202 445 D C 1.965 178.164 176.300 -0.168 0.000 0.974 445 D CA 1.735 55.651 54.000 -0.140 0.000 0.841 445 D CB -0.017 40.755 40.800 -0.047 0.000 0.953 445 D HN 0.839 nan 8.370 nan 0.000 0.478 446 K N -0.656 119.616 120.400 -0.213 0.000 2.399 446 K HA 0.198 4.518 4.320 0.001 0.000 0.196 446 K C 1.740 178.188 176.600 -0.253 0.000 1.117 446 K CA 0.023 56.190 56.287 -0.201 0.000 0.965 446 K CB 0.053 32.453 32.500 -0.167 0.000 0.983 446 K HN 0.016 nan 8.250 nan 0.000 0.531 447 L N 1.448 122.452 121.223 -0.365 0.000 2.592 447 L HA 0.263 4.604 4.340 0.001 0.000 0.227 447 L C 0.565 177.297 176.870 -0.230 0.000 1.127 447 L CA 0.235 54.837 54.840 -0.395 0.000 0.884 447 L CB -0.065 41.517 42.059 -0.796 0.000 1.065 447 L HN 0.511 nan 8.230 nan 0.000 0.457 448 G N -0.417 108.242 108.800 -0.235 0.000 2.746 448 G HA2 -0.219 3.741 3.960 0.001 0.000 0.685 448 G HA3 -0.219 3.741 3.960 0.001 0.000 0.685 448 G C 0.048 174.872 174.900 -0.126 0.000 1.350 448 G CA -0.473 44.500 45.100 -0.212 0.000 0.837 448 G HN 0.232 nan 8.290 nan 0.000 0.564 449 H N 0.441 119.557 119.070 0.076 0.000 2.548 449 H HA 0.065 4.622 4.556 0.001 0.000 0.268 449 H C 1.442 176.790 175.328 0.032 0.000 0.975 449 H CA 1.127 57.215 56.048 0.066 0.000 1.195 449 H CB 0.208 29.983 29.762 0.021 0.000 1.397 449 H HN 0.793 nan 8.280 nan 0.000 0.572 450 D N 1.811 122.288 120.400 0.129 0.000 2.735 450 D HA -0.178 4.463 4.640 0.001 0.000 0.235 450 D C 1.255 177.515 176.300 -0.066 0.000 1.175 450 D CA 0.852 54.877 54.000 0.041 0.000 0.683 450 D CB -0.818 39.932 40.800 -0.084 0.000 1.008 450 D HN 0.757 nan 8.370 nan 0.000 0.416 451 E N -0.812 119.360 120.200 -0.046 0.000 2.204 451 E HA -0.074 4.276 4.350 0.001 0.000 0.194 451 E C 2.039 178.499 176.600 -0.232 0.000 0.989 451 E CA 0.918 57.251 56.400 -0.111 0.000 0.824 451 E CB -0.255 29.397 29.700 -0.079 0.000 0.756 451 E HN 0.398 nan 8.360 nan 0.000 0.477 452 G N 0.937 109.582 108.800 -0.260 0.000 2.848 452 G HA2 -0.123 3.838 3.960 0.001 0.000 0.208 452 G HA3 -0.123 3.838 3.960 0.001 0.000 0.208 452 G C 0.546 175.234 174.900 -0.353 0.000 1.152 452 G CA 0.282 45.143 45.100 -0.399 0.000 0.789 452 G HN 0.112 nan 8.290 nan 0.000 0.531 453 K N -0.625 119.572 120.400 -0.338 0.000 3.596 453 K HA -0.270 4.051 4.320 0.001 0.000 0.295 453 K C 1.357 177.721 176.600 -0.393 0.000 1.230 453 K CA 1.865 57.886 56.287 -0.444 0.000 1.029 453 K CB -1.375 30.657 32.500 -0.781 0.000 1.303 453 K HN 0.563 nan 8.250 nan 0.000 0.442 454 E N 0.575 120.576 120.200 -0.331 0.000 2.110 454 E HA -0.125 4.225 4.350 0.001 0.000 0.193 454 E C 1.826 178.256 176.600 -0.284 0.000 0.988 454 E CA 1.751 57.971 56.400 -0.299 0.000 0.804 454 E CB -0.378 29.121 29.700 -0.335 0.000 0.745 454 E HN 0.696 nan 8.360 nan 0.000 0.458 455 H N 0.055 119.024 119.070 -0.167 0.000 2.363 455 H HA 0.147 4.703 4.556 0.001 0.000 0.301 455 H C 2.021 177.209 175.328 -0.233 0.000 1.074 455 H CA 1.120 57.100 56.048 -0.113 0.000 1.354 455 H CB 0.141 29.909 29.762 0.011 0.000 1.397 455 H HN -0.032 nan 8.280 nan 0.000 0.516 456 R N 0.097 120.328 120.500 -0.449 0.000 2.075 456 R HA -0.092 4.249 4.340 0.001 0.000 0.232 456 R C 2.293 178.479 176.300 -0.189 0.000 1.126 456 R CA 1.147 56.937 56.100 -0.517 0.000 0.963 456 R CB -0.279 29.628 30.300 -0.655 0.000 0.858 456 R HN 0.130 nan 8.270 nan 0.000 0.435 457 V N 1.077 120.896 119.914 -0.159 0.000 2.287 457 V HA -0.276 3.844 4.120 0.001 0.000 0.248 457 V C 2.439 178.535 176.094 0.002 0.000 1.053 457 V CA 2.048 64.320 62.300 -0.047 0.000 1.027 457 V CB -0.723 31.086 31.823 -0.023 0.000 0.646 457 V HN 0.432 nan 8.190 nan 0.000 0.447 458 A N -0.087 122.731 122.820 -0.002 0.000 1.908 458 A HA -0.175 4.146 4.320 0.001 0.000 0.218 458 A C 2.421 180.052 177.584 0.078 0.000 1.181 458 A CA 2.235 54.297 52.037 0.042 0.000 0.627 458 A CB -0.810 18.221 19.000 0.051 0.000 0.818 458 A HN 0.604 nan 8.150 nan 0.000 0.445 459 A N -0.645 122.231 122.820 0.092 0.000 1.933 459 A HA 0.115 4.436 4.320 0.001 0.000 0.218 459 A C 2.374 180.037 177.584 0.133 0.000 1.175 459 A CA 1.962 54.078 52.037 0.132 0.000 0.628 459 A CB -1.252 17.861 19.000 0.188 0.000 0.814 459 A HN 0.716 nan 8.150 nan 0.000 0.444 460 G N -0.771 108.087 108.800 0.097 0.000 2.394 460 G HA2 -0.021 3.939 3.960 0.001 0.000 0.215 460 G HA3 -0.021 3.939 3.960 0.001 0.000 0.215 460 G C 1.477 176.485 174.900 0.179 0.000 1.165 460 G CA 1.092 46.269 45.100 0.128 0.000 0.784 460 G HN 0.303 nan 8.290 nan 0.000 0.535 461 V N 1.266 121.252 119.914 0.120 0.000 2.343 461 V HA -0.161 3.959 4.120 0.001 0.000 0.247 461 V C 2.666 178.819 176.094 0.099 0.000 1.051 461 V CA 2.322 64.683 62.300 0.102 0.000 1.036 461 V CB -0.301 31.562 31.823 0.067 0.000 0.654 461 V HN 0.572 nan 8.190 nan 0.000 0.451 462 E N 0.639 120.902 120.200 0.106 0.000 2.077 462 E HA -0.279 4.072 4.350 0.001 0.000 0.193 462 E C 1.954 178.613 176.600 0.099 0.000 0.989 462 E CA 1.869 58.322 56.400 0.087 0.000 0.800 462 E CB -0.583 29.173 29.700 0.093 0.000 0.746 462 E HN 0.524 nan 8.360 nan 0.000 0.452 463 F N 0.810 120.769 119.950 0.015 0.000 2.102 463 F HA -0.074 4.454 4.527 0.001 0.000 0.298 463 F C 2.140 177.918 175.800 -0.037 0.000 1.105 463 F CA 1.889 59.890 58.000 0.002 0.000 1.239 463 F CB -0.786 38.238 39.000 0.039 0.000 0.991 463 F HN 0.145 nan 8.300 nan 0.000 0.474 464 A N 0.656 123.521 122.820 0.076 0.000 1.883 464 A HA -0.204 4.116 4.320 0.001 0.000 0.217 464 A C 2.354 179.839 177.584 -0.165 0.000 1.186 464 A CA 1.756 53.800 52.037 0.011 0.000 0.624 464 A CB -0.791 18.321 19.000 0.188 0.000 0.822 464 A HN 0.351 nan 8.150 nan 0.000 0.444 465 K N 0.192 120.541 120.400 -0.086 0.000 2.020 465 K HA -0.176 4.144 4.320 0.001 0.000 0.212 465 K C 2.542 179.032 176.600 -0.183 0.000 1.050 465 K CA 1.922 58.149 56.287 -0.099 0.000 0.929 465 K CB -0.470 32.003 32.500 -0.044 0.000 0.714 465 K HN 0.691 nan 8.250 nan 0.000 0.443 466 S N 0.779 116.349 115.700 -0.217 0.000 2.399 466 S HA -0.072 4.398 4.470 0.001 0.000 0.231 466 S C 1.738 176.112 174.600 -0.377 0.000 1.022 466 S CA 0.901 58.955 58.200 -0.242 0.000 0.983 466 S CB -0.016 63.068 63.200 -0.193 0.000 0.803 466 S HN 0.095 nan 8.310 nan 0.000 0.480 467 K N 0.985 120.999 120.400 -0.643 0.000 2.366 467 K HA 0.164 4.485 4.320 0.001 0.000 0.198 467 K C 1.556 177.732 176.600 -0.708 0.000 1.044 467 K CA 0.771 56.543 56.287 -0.857 0.000 0.973 467 K CB -0.715 30.852 32.500 -1.555 0.000 0.767 467 K HN 0.696 nan 8.250 nan 0.000 0.475 468 G N 0.576 109.087 108.800 -0.483 0.000 2.141 468 G HA2 -0.272 3.688 3.960 0.001 0.000 0.231 468 G HA3 -0.272 3.688 3.960 0.001 0.000 0.231 468 G C 0.598 175.443 174.900 -0.091 0.000 0.984 468 G CA 0.231 45.193 45.100 -0.231 0.000 0.660 468 G HN 0.163 nan 8.290 nan 0.000 0.525 469 Y N 0.083 120.325 120.300 -0.096 0.000 2.200 469 Y HA 0.241 4.792 4.550 0.001 0.000 0.290 469 Y C 1.941 177.801 175.900 -0.067 0.000 1.137 469 Y CA 0.826 58.874 58.100 -0.086 0.000 1.163 469 Y CB -0.570 37.818 38.460 -0.120 0.000 0.988 469 Y HN 0.696 nan 8.280 nan 0.000 0.518 470 V N -1.120 118.843 119.914 0.083 0.000 2.604 470 V HA 0.664 4.784 4.120 0.001 0.000 0.305 470 V C -0.839 175.250 176.094 -0.009 0.000 1.043 470 V CA -1.321 60.997 62.300 0.029 0.000 0.888 470 V CB 1.842 33.683 31.823 0.031 0.000 0.995 470 V HN -0.065 nan 8.190 nan 0.000 0.429 471 Q N 1.090 120.879 119.800 -0.018 0.000 2.240 471 Q HA 0.568 4.908 4.340 0.001 0.000 0.260 471 Q C 0.124 176.102 176.000 -0.038 0.000 1.018 471 Q CA -0.595 55.190 55.803 -0.030 0.000 0.898 471 Q CB 1.049 29.769 28.738 -0.030 0.000 1.301 471 Q HN 0.856 nan 8.270 nan 0.000 0.469 472 T N 1.213 115.745 114.554 -0.038 0.000 2.866 472 T HA 0.294 4.645 4.350 0.001 0.000 0.293 472 T C 1.036 175.697 174.700 -0.065 0.000 1.005 472 T CA 1.467 63.541 62.100 -0.043 0.000 1.162 472 T CB -0.327 68.520 68.868 -0.035 0.000 0.968 472 T HN 0.851 nan 8.240 nan 0.000 0.530 473 G N 3.418 112.165 108.800 -0.089 0.000 2.213 473 G HA2 -0.181 3.779 3.960 0.001 0.000 0.226 473 G HA3 -0.181 3.779 3.960 0.001 0.000 0.226 473 G C -0.067 174.688 174.900 -0.242 0.000 0.992 473 G CA -0.306 44.707 45.100 -0.145 0.000 0.632 473 G HN 0.656 nan 8.290 nan 0.000 0.511 474 D N -0.148 120.143 120.400 -0.181 0.000 2.358 474 D HA 0.511 5.152 4.640 0.001 0.000 0.244 474 D C 0.167 176.333 176.300 -0.222 0.000 1.163 474 D CA 0.137 54.018 54.000 -0.197 0.000 0.945 474 D CB 0.370 41.126 40.800 -0.074 0.000 1.152 474 D HN 0.132 nan 8.370 nan 0.000 0.451 475 Y N -0.188 120.101 120.300 -0.018 0.000 2.320 475 Y HA 0.311 4.861 4.550 0.001 0.000 0.324 475 Y C 0.417 176.299 175.900 -0.029 0.000 1.190 475 Y CA -0.858 57.228 58.100 -0.023 0.000 1.215 475 Y CB 1.324 39.767 38.460 -0.029 0.000 1.221 475 Y HN 0.190 nan 8.280 nan 0.000 0.486 476 C N 3.806 123.208 119.300 0.169 0.000 2.431 476 C HA 0.753 5.214 4.460 0.001 0.000 0.321 476 C C -0.998 174.016 174.990 0.040 0.000 1.202 476 C CA -0.703 58.359 59.018 0.073 0.000 1.398 476 C CB -0.368 27.409 27.740 0.062 0.000 2.047 476 C HN 0.606 nan 8.230 nan 0.000 0.465 477 V N 7.020 126.932 119.914 -0.005 0.000 2.364 477 V HA 0.411 4.531 4.120 0.001 0.000 0.272 477 V C 0.104 176.180 176.094 -0.031 0.000 1.036 477 V CA -0.197 62.081 62.300 -0.036 0.000 0.880 477 V CB 1.293 33.075 31.823 -0.069 0.000 0.991 477 V HN 0.713 nan 8.190 nan 0.000 0.460 478 V N 7.081 126.972 119.914 -0.038 0.000 2.417 478 V HA 0.514 4.634 4.120 0.001 0.000 0.291 478 V C -0.151 175.874 176.094 -0.114 0.000 1.024 478 V CA -0.385 61.896 62.300 -0.033 0.000 0.861 478 V CB 1.777 33.606 31.823 0.011 0.000 0.985 478 V HN 0.684 nan 8.190 nan 0.000 0.436 479 I N 6.457 126.981 120.570 -0.076 0.000 2.382 479 I HA 0.656 4.826 4.170 0.001 0.000 0.286 479 I C -0.114 175.972 176.117 -0.051 0.000 1.002 479 I CA -0.239 60.993 61.300 -0.112 0.000 1.135 479 I CB 1.198 39.177 38.000 -0.035 0.000 1.288 479 I HN 0.981 nan 8.210 nan 0.000 0.448 480 H N 4.243 123.304 119.070 -0.015 0.000 3.234 480 H HA 0.859 5.416 4.556 0.001 0.000 0.280 480 H C -1.083 174.222 175.328 -0.039 0.000 1.601 480 H CA -0.941 55.091 56.048 -0.027 0.000 1.198 480 H CB 0.658 30.394 29.762 -0.043 0.000 1.840 480 H HN 0.490 nan 8.280 nan 0.000 0.681 481 A N 0.241 123.188 122.820 0.212 0.000 2.281 481 A HA 0.514 4.834 4.320 0.001 0.000 0.329 481 A C -0.437 177.261 177.584 0.189 0.000 1.122 481 A CA -0.084 51.993 52.037 0.066 0.000 0.850 481 A CB 0.160 19.116 19.000 -0.072 0.000 1.207 481 A HN 0.839 nan 8.150 nan 0.000 0.495 482 D N -0.770 119.679 120.400 0.082 0.000 2.356 482 D HA 0.097 4.738 4.640 0.001 0.000 0.258 482 D C 0.402 176.827 176.300 0.208 0.000 1.279 482 D CA 0.185 54.274 54.000 0.148 0.000 1.016 482 D CB -0.092 40.734 40.800 0.042 0.000 1.107 482 D HN 0.471 nan 8.370 nan 0.000 0.544 483 H N -1.982 117.081 119.070 -0.013 0.000 2.559 483 H HA 0.097 4.654 4.556 0.001 0.000 0.273 483 H C 1.340 176.649 175.328 -0.032 0.000 1.000 483 H CA 0.853 56.886 56.048 -0.024 0.000 1.195 483 H CB 0.084 29.835 29.762 -0.019 0.000 1.368 483 H HN 0.404 nan 8.280 nan 0.000 0.592 484 K N -0.121 120.325 120.400 0.078 0.000 2.309 484 K HA 0.117 4.437 4.320 0.001 0.000 0.210 484 K C 0.171 176.757 176.600 -0.022 0.000 1.114 484 K CA 0.167 56.468 56.287 0.023 0.000 0.912 484 K CB 0.578 33.089 32.500 0.019 0.000 1.198 484 K HN -0.082 nan 8.250 nan 0.000 0.471 485 V N 4.205 124.084 119.914 -0.059 0.000 2.599 485 V HA -0.004 4.117 4.120 0.001 0.000 0.300 485 V C 0.025 176.017 176.094 -0.171 0.000 1.034 485 V CA 0.484 62.695 62.300 -0.147 0.000 1.115 485 V CB 0.772 32.431 31.823 -0.273 0.000 0.934 485 V HN 0.228 nan 8.190 nan 0.000 0.485 486 K N 2.931 123.244 120.400 -0.145 0.000 2.259 486 K HA 0.666 4.986 4.320 0.001 0.000 0.249 486 K C 0.877 177.433 176.600 -0.073 0.000 0.942 486 K CA 0.048 56.276 56.287 -0.098 0.000 0.816 486 K CB 1.715 34.192 32.500 -0.038 0.000 1.155 486 K HN 0.873 nan 8.250 nan 0.000 0.428 487 G N 1.154 109.939 108.800 -0.026 0.000 2.232 487 G HA2 -0.267 3.693 3.960 0.001 0.000 0.226 487 G HA3 -0.267 3.693 3.960 0.001 0.000 0.226 487 G C -0.372 174.643 174.900 0.192 0.000 0.996 487 G CA 0.704 45.859 45.100 0.091 0.000 0.626 487 G HN 0.649 nan 8.290 nan 0.000 0.509 488 Y N -2.450 117.867 120.300 0.028 0.000 2.725 488 Y HA 0.784 5.335 4.550 0.001 0.000 0.333 488 Y C -0.289 175.633 175.900 0.037 0.000 1.242 488 Y CA -1.295 56.825 58.100 0.032 0.000 1.059 488 Y CB 0.709 39.187 38.460 0.030 0.000 1.306 488 Y HN 0.984 nan 8.280 nan 0.000 0.454 489 A N 1.443 124.359 122.820 0.160 0.000 2.269 489 A HA 0.397 4.718 4.320 0.001 0.000 0.302 489 A C -0.185 177.470 177.584 0.118 0.000 1.266 489 A CA -0.211 51.863 52.037 0.063 0.000 0.894 489 A CB -0.784 18.264 19.000 0.080 0.000 1.147 489 A HN 0.949 nan 8.150 nan 0.000 0.537 490 N N 1.533 120.224 118.700 -0.015 0.000 2.200 490 N HA 0.139 4.879 4.740 0.001 0.000 0.224 490 N C -0.102 175.407 175.510 -0.001 0.000 1.179 490 N CA -0.256 52.828 53.050 0.056 0.000 0.877 490 N CB 0.404 38.906 38.487 0.024 0.000 1.072 490 N HN 0.649 nan 8.380 nan 0.000 0.519 491 Q N 1.048 120.816 119.800 -0.054 0.000 2.289 491 Q HA 0.261 4.602 4.340 0.001 0.000 0.270 491 Q C -1.581 174.320 176.000 -0.164 0.000 1.038 491 Q CA -0.754 54.984 55.803 -0.107 0.000 0.812 491 Q CB 1.991 30.648 28.738 -0.135 0.000 1.300 491 Q HN 0.274 nan 8.270 nan 0.000 0.427 492 T N 1.577 116.054 114.554 -0.129 0.000 2.863 492 T HA 0.793 5.143 4.350 0.001 0.000 0.285 492 T C -0.868 173.756 174.700 -0.127 0.000 1.009 492 T CA -0.791 61.225 62.100 -0.140 0.000 0.989 492 T CB 1.190 70.002 68.868 -0.093 0.000 1.004 492 T HN 0.732 nan 8.240 nan 0.000 0.455 493 R N 2.794 123.217 120.500 -0.128 0.000 2.795 493 R HA 0.666 5.007 4.340 0.001 0.000 0.275 493 R C -1.031 175.228 176.300 -0.069 0.000 0.981 493 R CA -1.093 54.956 56.100 -0.086 0.000 0.917 493 R CB 1.469 31.730 30.300 -0.065 0.000 1.202 493 R HN 0.616 nan 8.270 nan 0.000 0.469 494 I N 2.547 123.075 120.570 -0.069 0.000 2.321 494 I HA 0.231 4.401 4.170 0.001 0.000 0.291 494 I C -0.702 175.417 176.117 0.004 0.000 0.998 494 I CA -1.056 60.199 61.300 -0.074 0.000 1.227 494 I CB 1.350 39.231 38.000 -0.197 0.000 1.368 494 I HN 0.278 nan 8.210 nan 0.000 0.466 495 L N 7.013 128.280 121.223 0.073 0.000 2.313 495 L HA 0.402 4.742 4.340 0.001 0.000 0.283 495 L C -0.500 176.491 176.870 0.203 0.000 1.013 495 L CA -0.528 54.380 54.840 0.112 0.000 0.816 495 L CB 1.584 43.685 42.059 0.071 0.000 1.236 495 L HN 0.411 nan 8.230 nan 0.000 0.419 496 L N 5.300 126.629 121.223 0.177 0.000 2.325 496 L HA 0.355 4.695 4.340 0.001 0.000 0.284 496 L C 0.074 176.962 176.870 0.029 0.000 1.089 496 L CA -0.000 54.895 54.840 0.092 0.000 0.836 496 L CB 1.020 43.117 42.059 0.063 0.000 1.184 496 L HN 0.460 nan 8.230 nan 0.000 0.444 497 V N 4.629 124.544 119.914 0.001 0.000 2.715 497 V HA 0.369 4.489 4.120 0.001 0.000 0.299 497 V C 0.294 176.379 176.094 -0.014 0.000 1.054 497 V CA -0.253 62.048 62.300 0.002 0.000 1.077 497 V CB 0.754 32.581 31.823 0.006 0.000 0.972 497 V HN 0.888 nan 8.190 nan 0.000 0.484 498 E N 0.000 120.198 120.200 -0.003 0.000 2.725 498 E HA 0.000 4.350 4.350 0.001 0.000 0.291 498 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 498 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440