REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hqq_1_X 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 0.000 174.599 174.600 -0.002 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 Q N 0.575 120.358 119.800 -0.030 0.000 2.167 2 Q HA 0.159 4.499 4.340 0.000 0.000 0.202 2 Q C 1.660 177.673 176.000 0.022 0.000 0.970 2 Q CA 1.939 57.725 55.803 -0.029 0.000 0.855 2 Q CB -0.402 28.291 28.738 -0.075 0.000 0.911 2 Q HN 0.730 nan 8.270 nan 0.000 0.438 3 L N -0.628 120.599 121.223 0.007 0.000 2.109 3 L HA -0.026 4.314 4.340 0.000 0.000 0.207 3 L C 2.068 178.952 176.870 0.023 0.000 1.086 3 L CA 1.230 56.075 54.840 0.007 0.000 0.760 3 L CB -0.416 41.640 42.059 -0.004 0.000 0.910 3 L HN 0.341 nan 8.230 nan 0.000 0.437 4 A N -0.992 121.851 122.820 0.039 0.000 1.873 4 A HA -0.314 4.006 4.320 0.000 0.000 0.215 4 A C 2.069 179.683 177.584 0.049 0.000 1.186 4 A CA 1.775 53.834 52.037 0.038 0.000 0.616 4 A CB -1.000 18.026 19.000 0.043 0.000 0.823 4 A HN 0.646 nan 8.150 nan 0.000 0.442 5 H N 0.547 119.608 119.070 -0.014 0.000 2.390 5 H HA -0.140 4.416 4.556 0.000 0.000 0.298 5 H C 1.879 177.195 175.328 -0.020 0.000 1.106 5 H CA 2.070 58.111 56.048 -0.011 0.000 1.297 5 H CB -0.079 29.675 29.762 -0.013 0.000 1.375 5 H HN 0.410 nan 8.280 nan 0.000 0.509 6 N N 0.174 118.873 118.700 -0.001 0.000 2.272 6 N HA -0.126 4.614 4.740 0.000 0.000 0.185 6 N C 1.851 177.301 175.510 -0.099 0.000 1.014 6 N CA 1.100 54.111 53.050 -0.065 0.000 0.870 6 N CB -0.158 38.313 38.487 -0.026 0.000 0.975 6 N HN 0.450 nan 8.380 nan 0.000 0.433 7 L N 0.324 121.502 121.223 -0.075 0.000 2.217 7 L HA -0.064 4.276 4.340 0.000 0.000 0.211 7 L C 2.183 179.007 176.870 -0.076 0.000 1.107 7 L CA 1.217 56.022 54.840 -0.057 0.000 0.783 7 L CB -0.578 41.464 42.059 -0.029 0.000 0.919 7 L HN 0.264 nan 8.230 nan 0.000 0.442 8 T N -2.480 111.995 114.554 -0.132 0.000 3.100 8 T HA 0.139 4.489 4.350 0.000 0.000 0.253 8 T C 0.772 175.385 174.700 -0.145 0.000 1.118 8 T CA -0.171 61.849 62.100 -0.132 0.000 1.058 8 T CB -0.311 68.464 68.868 -0.155 0.000 0.953 8 T HN 0.041 nan 8.240 nan 0.000 0.515 9 L N 1.848 122.967 121.223 -0.173 0.000 2.452 9 L HA 0.526 4.866 4.340 0.000 0.000 0.267 9 L C 0.495 177.335 176.870 -0.050 0.000 1.188 9 L CA -0.546 54.225 54.840 -0.114 0.000 0.821 9 L CB 0.922 42.918 42.059 -0.105 0.000 1.102 9 L HN 0.150 nan 8.230 nan 0.000 0.470 10 S N 0.993 116.683 115.700 -0.017 0.000 2.541 10 S HA 0.383 4.853 4.470 0.000 0.000 0.280 10 S C 0.711 175.310 174.600 -0.003 0.000 1.112 10 S CA -0.898 57.302 58.200 0.000 0.000 0.925 10 S CB 1.427 64.654 63.200 0.045 0.000 1.067 10 S HN 0.612 nan 8.310 nan 0.000 0.479 11 I N 1.059 121.588 120.570 -0.068 0.000 2.454 11 I HA 0.055 4.225 4.170 0.000 0.000 0.254 11 I C 0.654 176.722 176.117 -0.081 0.000 1.156 11 I CA 1.611 62.836 61.300 -0.125 0.000 1.433 11 I CB -0.302 37.547 38.000 -0.250 0.000 1.082 11 I HN 0.510 nan 8.210 nan 0.000 0.432 12 F N 2.166 122.120 119.950 0.008 0.000 2.773 12 F HA 0.217 4.744 4.527 0.000 0.000 0.304 12 F C 0.450 176.255 175.800 0.008 0.000 1.129 12 F CA -0.966 57.038 58.000 0.007 0.000 1.378 12 F CB -0.872 38.131 39.000 0.004 0.000 1.095 12 F HN 0.080 nan 8.300 nan 0.000 0.565 13 D N 2.578 123.081 120.400 0.173 0.000 2.424 13 D HA 0.089 4.729 4.640 0.000 0.000 0.244 13 D C -1.970 174.391 176.300 0.102 0.000 1.134 13 D CA -1.140 52.927 54.000 0.112 0.000 0.881 13 D CB 0.283 41.127 40.800 0.075 0.000 1.191 13 D HN 0.066 nan 8.370 nan 0.000 0.445 14 P HA 0.045 nan 4.420 nan 0.000 0.275 14 P C -0.011 177.321 177.300 0.053 0.000 1.227 14 P CA -0.536 62.602 63.100 0.064 0.000 0.781 14 P CB 0.808 32.537 31.700 0.048 0.000 0.906 15 V N 0.626 120.566 119.914 0.043 0.000 3.385 15 V HA 0.643 4.763 4.120 0.000 0.000 0.301 15 V C 0.451 176.558 176.094 0.022 0.000 1.082 15 V CA -0.709 61.606 62.300 0.025 0.000 1.085 15 V CB -0.179 31.650 31.823 0.010 0.000 1.152 15 V HN 0.754 nan 8.190 nan 0.000 0.465 16 A N 1.719 124.533 122.820 -0.010 0.000 2.346 16 A HA 0.305 4.625 4.320 0.000 0.000 0.252 16 A C 1.119 178.731 177.584 0.047 0.000 1.089 16 A CA 0.035 52.069 52.037 -0.004 0.000 0.797 16 A CB -0.320 18.593 19.000 -0.144 0.000 1.047 16 A HN 1.128 nan 8.150 nan 0.000 0.494 17 N N -0.926 117.864 118.700 0.150 0.000 2.461 17 N HA 0.079 4.819 4.740 0.000 0.000 0.188 17 N C -0.337 175.367 175.510 0.324 0.000 1.134 17 N CA 0.335 53.515 53.050 0.218 0.000 0.878 17 N CB -0.042 38.595 38.487 0.249 0.000 0.972 17 N HN 0.740 nan 8.380 nan 0.000 0.456 18 Y N -1.305 119.029 120.300 0.057 0.000 2.534 18 Y HA 0.499 5.049 4.550 0.000 0.000 0.345 18 Y C -1.098 174.815 175.900 0.022 0.000 1.031 18 Y CA -1.626 56.498 58.100 0.040 0.000 1.022 18 Y CB 1.249 39.651 38.460 -0.097 0.000 1.292 18 Y HN -0.228 nan 8.280 nan 0.000 0.459 19 R N 2.768 123.264 120.500 -0.006 0.000 2.265 19 R HA 0.681 5.021 4.340 0.000 0.000 0.328 19 R C 0.166 176.463 176.300 -0.005 0.000 0.969 19 R CA 0.230 56.275 56.100 -0.092 0.000 0.832 19 R CB 1.433 31.725 30.300 -0.013 0.000 1.139 19 R HN 1.071 nan 8.270 nan 0.000 0.457 20 A N 4.406 127.171 122.820 -0.092 0.000 1.873 20 A HA 0.050 4.370 4.320 0.000 0.000 0.215 20 A C 0.988 178.594 177.584 0.037 0.000 1.186 20 A CA 1.267 53.329 52.037 0.042 0.000 0.616 20 A CB -0.339 18.671 19.000 0.017 0.000 0.823 20 A HN 0.772 nan 8.150 nan 0.000 0.442 21 A N 0.201 123.022 122.820 0.002 0.000 2.386 21 A HA 0.531 4.851 4.320 0.000 0.000 0.248 21 A C 0.297 177.896 177.584 0.025 0.000 1.082 21 A CA -0.368 51.673 52.037 0.008 0.000 0.789 21 A CB 0.207 19.201 19.000 -0.011 0.000 1.025 21 A HN 0.413 nan 8.150 nan 0.000 0.490 22 R N 0.739 121.258 120.500 0.031 0.000 2.589 22 R HA 0.582 4.922 4.340 0.000 0.000 0.293 22 R C -1.153 175.172 176.300 0.042 0.000 0.963 22 R CA -0.444 55.682 56.100 0.043 0.000 0.905 22 R CB 1.343 31.675 30.300 0.052 0.000 1.144 22 R HN 0.675 nan 8.270 nan 0.000 0.459 23 I N 3.430 124.030 120.570 0.049 0.000 2.404 23 I HA 0.431 4.601 4.170 0.000 0.000 0.293 23 I C 0.147 176.304 176.117 0.067 0.000 0.992 23 I CA -0.588 60.743 61.300 0.051 0.000 1.149 23 I CB 1.501 39.529 38.000 0.047 0.000 1.315 23 I HN 0.297 nan 8.210 nan 0.000 0.446 24 I N 5.050 125.664 120.570 0.074 0.000 2.404 24 I HA 0.439 4.609 4.170 0.000 0.000 0.293 24 I C -0.827 175.348 176.117 0.097 0.000 0.992 24 I CA -0.473 60.890 61.300 0.104 0.000 1.149 24 I CB 1.695 39.779 38.000 0.141 0.000 1.315 24 I HN 0.514 nan 8.210 nan 0.000 0.446 25 C N 3.430 122.791 119.300 0.100 0.000 2.408 25 C HA 0.494 4.954 4.460 0.000 0.000 0.321 25 C C 0.455 175.508 174.990 0.106 0.000 1.245 25 C CA -0.578 58.493 59.018 0.089 0.000 1.523 25 C CB 1.490 29.273 27.740 0.071 0.000 2.178 25 C HN 0.697 nan 8.230 nan 0.000 0.488 26 T N 4.583 119.201 114.554 0.106 0.000 2.817 26 T HA 0.407 4.757 4.350 0.000 0.000 0.293 26 T C 0.039 174.806 174.700 0.112 0.000 0.964 26 T CA -0.162 62.013 62.100 0.124 0.000 1.085 26 T CB 0.286 69.227 68.868 0.122 0.000 0.921 26 T HN 0.382 nan 8.240 nan 0.000 0.502 27 I N 3.425 124.078 120.570 0.138 0.000 2.312 27 I HA 0.548 4.718 4.170 0.000 0.000 0.290 27 I C 0.840 177.066 176.117 0.181 0.000 1.008 27 I CA -0.233 61.148 61.300 0.134 0.000 1.226 27 I CB 0.493 38.566 38.000 0.120 0.000 1.371 27 I HN 0.791 nan 8.210 nan 0.000 0.468 28 G N 6.975 115.860 108.800 0.141 0.000 3.222 28 G HA2 0.548 4.508 3.960 0.000 0.000 0.263 28 G HA3 0.548 4.508 3.960 0.000 0.000 0.263 28 G C -2.409 172.580 174.900 0.148 0.000 1.312 28 G CA -0.621 44.571 45.100 0.154 0.000 0.934 28 G HN 0.251 nan 8.290 nan 0.000 0.577 29 P HA -0.014 nan 4.420 nan 0.000 0.217 29 P C 2.054 179.384 177.300 0.050 0.000 1.150 29 P CA 1.547 64.703 63.100 0.093 0.000 0.832 29 P CB 0.154 31.875 31.700 0.034 0.000 0.787 30 S N -1.159 114.558 115.700 0.028 0.000 2.419 30 S HA -0.081 4.389 4.470 0.000 0.000 0.233 30 S C 1.449 176.061 174.600 0.019 0.000 1.016 30 S CA 1.864 60.070 58.200 0.011 0.000 0.974 30 S CB -0.920 62.277 63.200 -0.006 0.000 0.786 30 S HN 0.375 nan 8.310 nan 0.000 0.492 31 T N -1.634 112.941 114.554 0.035 0.000 3.091 31 T HA 0.300 4.650 4.350 0.000 0.000 0.277 31 T C 1.105 175.821 174.700 0.026 0.000 0.996 31 T CA -0.360 61.759 62.100 0.032 0.000 0.897 31 T CB 0.230 69.122 68.868 0.040 0.000 1.109 31 T HN 0.177 nan 8.240 nan 0.000 0.534 32 Q N 2.241 122.053 119.800 0.020 0.000 2.167 32 Q HA -0.001 4.339 4.340 0.000 0.000 0.202 32 Q C 1.176 177.157 176.000 -0.032 0.000 0.970 32 Q CA 0.795 56.585 55.803 -0.022 0.000 0.855 32 Q CB 0.022 28.718 28.738 -0.071 0.000 0.911 32 Q HN 0.669 nan 8.270 nan 0.000 0.438 33 S N -1.075 114.616 115.700 -0.015 0.000 2.572 33 S HA 0.037 4.507 4.470 0.000 0.000 0.279 33 S C 1.240 175.836 174.600 -0.008 0.000 1.341 33 S CA -0.509 57.683 58.200 -0.014 0.000 1.043 33 S CB 1.483 64.680 63.200 -0.006 0.000 0.887 33 S HN 0.113 nan 8.310 nan 0.000 0.516 34 V N 2.263 122.171 119.914 -0.010 0.000 2.392 34 V HA -0.118 4.002 4.120 0.000 0.000 0.249 34 V C 2.787 178.882 176.094 0.002 0.000 1.059 34 V CA 2.378 64.675 62.300 -0.004 0.000 1.051 34 V CB -1.160 30.660 31.823 -0.006 0.000 0.658 34 V HN 0.958 nan 8.190 nan 0.000 0.455 35 E N 0.316 120.517 120.200 0.002 0.000 2.077 35 E HA -0.150 4.200 4.350 0.000 0.000 0.193 35 E C 2.218 178.824 176.600 0.010 0.000 0.989 35 E CA 1.507 57.911 56.400 0.006 0.000 0.800 35 E CB -0.529 29.174 29.700 0.005 0.000 0.746 35 E HN 0.547 nan 8.360 nan 0.000 0.452 36 A N 0.181 123.006 122.820 0.009 0.000 1.902 36 A HA -0.139 4.181 4.320 0.000 0.000 0.217 36 A C 2.262 179.858 177.584 0.019 0.000 1.181 36 A CA 1.242 53.288 52.037 0.014 0.000 0.623 36 A CB -0.681 18.327 19.000 0.013 0.000 0.818 36 A HN 0.295 nan 8.150 nan 0.000 0.443 37 L N -1.180 120.053 121.223 0.016 0.000 2.083 37 L HA -0.185 4.155 4.340 0.000 0.000 0.209 37 L C 2.594 179.477 176.870 0.022 0.000 1.083 37 L CA 1.713 56.565 54.840 0.020 0.000 0.752 37 L CB -0.354 41.713 42.059 0.015 0.000 0.899 37 L HN 0.322 nan 8.230 nan 0.000 0.433 38 K N -0.025 120.386 120.400 0.018 0.000 2.097 38 K HA -0.115 4.205 4.320 0.000 0.000 0.206 38 K C 2.055 178.669 176.600 0.024 0.000 1.049 38 K CA 1.276 57.575 56.287 0.020 0.000 0.933 38 K CB -0.425 32.085 32.500 0.015 0.000 0.717 38 K HN 0.348 nan 8.250 nan 0.000 0.442 39 G N 0.505 109.320 108.800 0.024 0.000 2.418 39 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 39 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 39 G C 1.298 176.219 174.900 0.034 0.000 1.158 39 G CA 0.514 45.631 45.100 0.029 0.000 0.771 39 G HN 0.092 nan 8.290 nan 0.000 0.545 40 L N 0.469 121.714 121.223 0.035 0.000 2.046 40 L HA 0.107 4.447 4.340 0.000 0.000 0.208 40 L C 2.790 179.684 176.870 0.041 0.000 1.077 40 L CA 1.084 55.948 54.840 0.040 0.000 0.747 40 L CB -0.522 41.562 42.059 0.041 0.000 0.896 40 L HN 0.205 nan 8.230 nan 0.000 0.432 41 I N -1.250 119.342 120.570 0.038 0.000 2.226 41 I HA -0.332 3.838 4.170 0.000 0.000 0.245 41 I C 2.453 178.594 176.117 0.041 0.000 1.100 41 I CA 1.143 62.467 61.300 0.039 0.000 1.374 41 I CB -0.203 37.818 38.000 0.035 0.000 1.057 41 I HN 0.368 nan 8.210 nan 0.000 0.413 42 Q N -0.239 119.583 119.800 0.036 0.000 2.167 42 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 42 Q C 2.304 178.325 176.000 0.035 0.000 0.970 42 Q CA 1.501 57.325 55.803 0.034 0.000 0.855 42 Q CB -0.086 28.670 28.738 0.029 0.000 0.911 42 Q HN 0.406 nan 8.270 nan 0.000 0.438 43 S N -1.060 114.662 115.700 0.037 0.000 2.453 43 S HA 0.031 4.501 4.470 0.000 0.000 0.231 43 S C 1.168 175.792 174.600 0.040 0.000 1.005 43 S CA 0.910 59.132 58.200 0.038 0.000 0.949 43 S CB 0.396 63.623 63.200 0.044 0.000 0.774 43 S HN 0.657 nan 8.310 nan 0.000 0.510 44 G N 1.070 109.896 108.800 0.044 0.000 2.200 44 G HA2 -0.156 3.804 3.960 0.000 0.000 0.145 44 G HA3 -0.156 3.804 3.960 0.000 0.000 0.145 44 G C -0.045 174.886 174.900 0.052 0.000 1.021 44 G CA -0.202 44.927 45.100 0.048 0.000 0.720 44 G HN 0.408 nan 8.290 nan 0.000 0.494 45 M N 1.355 120.986 119.600 0.052 0.000 2.188 45 M HA 0.599 5.079 4.480 0.000 0.000 0.354 45 M C 0.939 177.273 176.300 0.056 0.000 1.342 45 M CA 0.428 55.761 55.300 0.055 0.000 1.117 45 M CB 0.996 33.628 32.600 0.053 0.000 1.670 45 M HN -0.031 nan 8.290 nan 0.000 0.466 46 S N 3.316 119.053 115.700 0.061 0.000 2.506 46 S HA 0.232 4.702 4.470 0.000 0.000 0.219 46 S C -0.047 174.588 174.600 0.059 0.000 1.031 46 S CA -0.316 57.919 58.200 0.060 0.000 0.911 46 S CB 0.496 63.734 63.200 0.064 0.000 0.812 46 S HN 0.642 nan 8.310 nan 0.000 0.497 47 V N 1.622 121.577 119.914 0.069 0.000 2.638 47 V HA 0.779 4.899 4.120 0.000 0.000 0.306 47 V C -0.669 175.469 176.094 0.073 0.000 1.052 47 V CA -1.129 61.215 62.300 0.073 0.000 0.885 47 V CB 1.461 33.353 31.823 0.116 0.000 0.999 47 V HN 0.259 nan 8.190 nan 0.000 0.424 48 A N 4.582 127.432 122.820 0.049 0.000 2.288 48 A HA 0.802 5.122 4.320 0.000 0.000 0.320 48 A C -0.140 177.471 177.584 0.045 0.000 1.217 48 A CA -0.619 51.452 52.037 0.056 0.000 0.840 48 A CB 0.709 19.737 19.000 0.048 0.000 1.179 48 A HN 0.867 nan 8.150 nan 0.000 0.504 49 R N 3.294 123.846 120.500 0.087 0.000 2.338 49 R HA 0.634 4.974 4.340 0.000 0.000 0.317 49 R C -1.058 175.317 176.300 0.124 0.000 0.968 49 R CA -0.384 55.768 56.100 0.086 0.000 0.849 49 R CB 0.749 31.175 30.300 0.210 0.000 1.128 49 R HN 0.783 nan 8.270 nan 0.000 0.448 50 M N 3.547 123.210 119.600 0.105 0.000 2.205 50 M HA 0.254 4.734 4.480 0.000 0.000 0.344 50 M C -0.411 175.988 176.300 0.164 0.000 1.085 50 M CA -0.855 54.542 55.300 0.162 0.000 1.001 50 M CB 1.671 34.356 32.600 0.142 0.000 1.626 50 M HN 0.409 nan 8.290 nan 0.000 0.442 51 N N 2.150 120.994 118.700 0.239 0.000 2.426 51 N HA 0.259 4.999 4.740 0.000 0.000 0.257 51 N C -0.572 175.089 175.510 0.252 0.000 1.002 51 N CA -0.249 52.964 53.050 0.271 0.000 0.942 51 N CB 0.568 39.253 38.487 0.330 0.000 1.112 51 N HN 0.507 nan 8.380 nan 0.000 0.499 52 F N 1.209 121.136 119.950 -0.039 0.000 2.811 52 F HA 0.128 4.655 4.527 0.000 0.000 0.301 52 F C 2.067 177.879 175.800 0.019 0.000 1.151 52 F CA 0.162 58.156 58.000 -0.010 0.000 1.412 52 F CB 0.075 39.037 39.000 -0.064 0.000 1.113 52 F HN 0.459 nan 8.300 nan 0.000 0.579 53 S N -1.664 114.061 115.700 0.042 0.000 2.481 53 S HA -0.053 4.417 4.470 0.000 0.000 0.231 53 S C 0.145 174.478 174.600 -0.446 0.000 0.996 53 S CA 0.681 58.734 58.200 -0.245 0.000 0.942 53 S CB -0.402 62.550 63.200 -0.414 0.000 0.768 53 S HN 0.392 nan 8.310 nan 0.000 0.520 54 H N -1.141 117.973 119.070 0.073 0.000 2.797 54 H HA 0.608 5.164 4.556 0.000 0.000 0.372 54 H C 0.667 175.946 175.328 -0.082 0.000 1.168 54 H CA -0.083 55.951 56.048 -0.023 0.000 1.163 54 H CB 1.370 31.110 29.762 -0.036 0.000 1.778 54 H HN 0.217 nan 8.280 nan 0.000 0.551 55 G N 0.624 109.320 108.800 -0.173 0.000 2.642 55 G HA2 0.055 4.015 3.960 0.000 0.000 0.231 55 G HA3 0.055 4.015 3.960 0.000 0.000 0.231 55 G C -0.491 174.259 174.900 -0.251 0.000 1.338 55 G CA -0.217 44.621 45.100 -0.437 0.000 0.883 55 G HN 1.277 nan 8.290 nan 0.000 0.570 56 S N -3.296 112.248 115.700 -0.260 0.000 2.672 56 S HA 0.647 5.117 4.470 0.000 0.000 0.271 56 S C 0.524 175.081 174.600 -0.072 0.000 1.171 56 S CA 0.322 58.445 58.200 -0.127 0.000 0.817 56 S CB 1.249 64.386 63.200 -0.104 0.000 1.150 56 S HN 0.931 nan 8.310 nan 0.000 0.478 57 H N 0.171 119.085 119.070 -0.260 0.000 2.387 57 H HA -0.039 4.517 4.556 0.000 0.000 0.299 57 H C 1.983 177.213 175.328 -0.164 0.000 1.090 57 H CA 1.621 57.398 56.048 -0.451 0.000 1.332 57 H CB 0.150 29.554 29.762 -0.595 0.000 1.386 57 H HN 0.769 nan 8.280 nan 0.000 0.516 58 E N 0.580 120.815 120.200 0.058 0.000 2.051 58 E HA -0.218 4.132 4.350 0.000 0.000 0.192 58 E C 1.937 178.563 176.600 0.044 0.000 0.991 58 E CA 0.930 57.371 56.400 0.069 0.000 0.799 58 E CB -0.078 29.649 29.700 0.045 0.000 0.748 58 E HN 0.455 nan 8.360 nan 0.000 0.449 59 Y N 0.755 120.968 120.300 -0.145 0.000 2.145 59 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 59 Y C 2.286 178.067 175.900 -0.200 0.000 1.145 59 Y CA 2.069 60.038 58.100 -0.218 0.000 1.148 59 Y CB -0.188 38.048 38.460 -0.374 0.000 0.981 59 Y HN 0.199 nan 8.280 nan 0.000 0.507 60 H N -0.702 118.387 119.070 0.030 0.000 2.423 60 H HA -0.138 4.418 4.556 0.000 0.000 0.297 60 H C 2.061 177.445 175.328 0.092 0.000 1.075 60 H CA 1.583 57.638 56.048 0.012 0.000 1.342 60 H CB -0.280 29.418 29.762 -0.106 0.000 1.395 60 H HN 0.401 nan 8.280 nan 0.000 0.530 61 Q N 0.720 120.669 119.800 0.248 0.000 2.084 61 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 61 Q C 2.074 178.115 176.000 0.069 0.000 0.978 61 Q CA 1.970 57.915 55.803 0.236 0.000 0.844 61 Q CB -0.225 28.674 28.738 0.269 0.000 0.898 61 Q HN 0.300 nan 8.270 nan 0.000 0.426 62 T N -0.420 114.112 114.554 -0.036 0.000 2.746 62 T HA -0.137 4.213 4.350 0.000 0.000 0.267 62 T C 1.717 176.355 174.700 -0.104 0.000 1.039 62 T CA 1.701 63.738 62.100 -0.104 0.000 1.142 62 T CB -0.579 68.158 68.868 -0.219 0.000 0.866 62 T HN 0.374 nan 8.240 nan 0.000 0.444 63 T N 1.938 116.419 114.554 -0.123 0.000 2.746 63 T HA 0.039 4.389 4.350 0.000 0.000 0.267 63 T C 1.969 176.674 174.700 0.010 0.000 1.039 63 T CA 0.854 62.921 62.100 -0.055 0.000 1.142 63 T CB -0.392 68.484 68.868 0.013 0.000 0.866 63 T HN 0.321 nan 8.240 nan 0.000 0.444 64 I N 1.513 122.111 120.570 0.047 0.000 2.179 64 I HA -0.200 3.970 4.170 0.000 0.000 0.242 64 I C 2.340 178.461 176.117 0.006 0.000 1.088 64 I CA 0.987 62.309 61.300 0.037 0.000 1.357 64 I CB -0.324 37.706 38.000 0.051 0.000 1.051 64 I HN 0.174 nan 8.210 nan 0.000 0.409 65 N N 1.036 119.737 118.700 0.002 0.000 2.142 65 N HA -0.151 4.589 4.740 0.000 0.000 0.186 65 N C 1.552 177.054 175.510 -0.014 0.000 1.023 65 N CA 1.256 54.300 53.050 -0.009 0.000 0.852 65 N CB -0.691 37.791 38.487 -0.009 0.000 0.998 65 N HN 0.316 nan 8.380 nan 0.000 0.424 66 N N 0.419 119.107 118.700 -0.020 0.000 2.166 66 N HA -0.066 4.674 4.740 0.000 0.000 0.186 66 N C 1.786 177.290 175.510 -0.009 0.000 1.019 66 N CA 0.434 53.473 53.050 -0.019 0.000 0.856 66 N CB -0.500 37.968 38.487 -0.032 0.000 0.993 66 N HN 0.041 nan 8.380 nan 0.000 0.426 67 V N 0.989 120.901 119.914 -0.004 0.000 2.307 67 V HA -0.171 3.949 4.120 0.000 0.000 0.245 67 V C 2.273 178.364 176.094 -0.004 0.000 1.045 67 V CA 1.502 63.803 62.300 0.002 0.000 1.024 67 V CB -0.352 31.476 31.823 0.009 0.000 0.651 67 V HN 0.220 nan 8.190 nan 0.000 0.449 68 R N -0.442 120.052 120.500 -0.011 0.000 2.081 68 R HA -0.197 4.143 4.340 0.000 0.000 0.235 68 R C 2.464 178.755 176.300 -0.014 0.000 1.131 68 R CA 1.740 57.829 56.100 -0.017 0.000 0.960 68 R CB -0.348 29.937 30.300 -0.024 0.000 0.856 68 R HN 0.575 nan 8.270 nan 0.000 0.436 69 Q N 0.072 119.865 119.800 -0.012 0.000 2.084 69 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 69 Q C 2.000 177.997 176.000 -0.005 0.000 0.978 69 Q CA 1.642 57.439 55.803 -0.009 0.000 0.844 69 Q CB -0.046 28.686 28.738 -0.010 0.000 0.898 69 Q HN 0.389 nan 8.270 nan 0.000 0.426 70 A N 0.687 123.506 122.820 -0.002 0.000 1.898 70 A HA -0.094 4.226 4.320 0.000 0.000 0.216 70 A C 2.254 179.842 177.584 0.006 0.000 1.181 70 A CA 1.616 53.654 52.037 0.003 0.000 0.620 70 A CB -0.873 18.131 19.000 0.006 0.000 0.819 70 A HN 0.537 nan 8.150 nan 0.000 0.442 71 A N -0.127 122.695 122.820 0.004 0.000 1.902 71 A HA 0.174 4.494 4.320 0.000 0.000 0.217 71 A C 2.496 180.082 177.584 0.003 0.000 1.181 71 A CA 2.036 54.077 52.037 0.005 0.000 0.623 71 A CB -0.987 18.013 19.000 -0.000 0.000 0.818 71 A HN 1.037 nan 8.150 nan 0.000 0.443 72 A N -0.332 122.485 122.820 -0.004 0.000 1.902 72 A HA -0.174 4.146 4.320 0.000 0.000 0.217 72 A C 1.904 179.489 177.584 0.002 0.000 1.181 72 A CA 1.703 53.736 52.037 -0.005 0.000 0.623 72 A CB -0.523 18.471 19.000 -0.011 0.000 0.818 72 A HN 0.617 nan 8.150 nan 0.000 0.443 73 E N -0.744 119.458 120.200 0.003 0.000 2.204 73 E HA -0.046 4.304 4.350 0.000 0.000 0.195 73 E C 1.248 177.855 176.600 0.011 0.000 0.990 73 E CA 0.720 57.123 56.400 0.006 0.000 0.821 73 E CB -0.089 29.614 29.700 0.005 0.000 0.750 73 E HN 0.599 nan 8.360 nan 0.000 0.477 74 L N -0.833 120.398 121.223 0.014 0.000 2.693 74 L HA 0.237 4.577 4.340 0.000 0.000 0.235 74 L C 0.870 177.757 176.870 0.027 0.000 1.127 74 L CA -0.007 54.846 54.840 0.021 0.000 0.914 74 L CB 0.572 42.645 42.059 0.023 0.000 1.193 74 L HN 0.169 nan 8.230 nan 0.000 0.502 75 G N 1.694 110.508 108.800 0.024 0.000 2.338 75 G HA2 -0.223 3.737 3.960 0.000 0.000 0.296 75 G HA3 -0.223 3.737 3.960 0.000 0.000 0.296 75 G C -0.046 174.879 174.900 0.041 0.000 1.040 75 G CA 0.509 45.628 45.100 0.031 0.000 1.004 75 G HN 0.285 nan 8.290 nan 0.000 0.509 76 V N -3.843 116.090 119.914 0.031 0.000 3.130 76 V HA 0.788 4.908 4.120 0.000 0.000 0.310 76 V C -0.335 175.769 176.094 0.017 0.000 1.158 76 V CA -1.959 60.364 62.300 0.038 0.000 1.029 76 V CB 2.249 34.099 31.823 0.046 0.000 1.057 76 V HN 0.160 nan 8.190 nan 0.000 0.436 77 N N 2.138 120.848 118.700 0.016 0.000 2.424 77 N HA 0.596 5.336 4.740 0.000 0.000 0.271 77 N C -1.381 174.133 175.510 0.007 0.000 0.985 77 N CA -0.327 52.721 53.050 -0.005 0.000 0.921 77 N CB 1.996 40.472 38.487 -0.019 0.000 1.149 77 N HN 0.574 nan 8.380 nan 0.000 0.492 78 I N 1.579 122.150 120.570 0.000 0.000 2.406 78 I HA 0.319 4.489 4.170 0.000 0.000 0.290 78 I C 0.573 176.690 176.117 -0.000 0.000 0.999 78 I CA -1.068 60.238 61.300 0.010 0.000 1.124 78 I CB 1.089 39.098 38.000 0.014 0.000 1.289 78 I HN 0.378 nan 8.210 nan 0.000 0.441 79 A N 7.585 130.409 122.820 0.006 0.000 2.445 79 A HA 0.553 4.873 4.320 0.000 0.000 0.242 79 A C -0.087 177.485 177.584 -0.020 0.000 1.075 79 A CA 0.005 52.038 52.037 -0.007 0.000 0.777 79 A CB 0.208 19.212 19.000 0.007 0.000 1.013 79 A HN 0.648 nan 8.150 nan 0.000 0.493 80 I N 1.427 121.968 120.570 -0.047 0.000 2.406 80 I HA 0.515 4.685 4.170 0.000 0.000 0.290 80 I C 0.398 176.433 176.117 -0.137 0.000 0.999 80 I CA -0.132 61.130 61.300 -0.063 0.000 1.124 80 I CB 1.844 39.816 38.000 -0.047 0.000 1.289 80 I HN 0.704 nan 8.210 nan 0.000 0.441 81 A N 7.362 130.057 122.820 -0.207 0.000 2.342 81 A HA 0.709 5.029 4.320 0.000 0.000 0.323 81 A C -1.079 176.280 177.584 -0.376 0.000 1.125 81 A CA -0.524 51.240 52.037 -0.454 0.000 0.785 81 A CB 1.316 19.769 19.000 -0.912 0.000 1.221 81 A HN 0.752 nan 8.150 nan 0.000 0.463 82 L N 2.475 123.470 121.223 -0.381 0.000 2.280 82 L HA 0.406 4.746 4.340 0.000 0.000 0.287 82 L C -0.928 175.780 176.870 -0.269 0.000 1.023 82 L CA -0.523 54.131 54.840 -0.309 0.000 0.819 82 L CB 0.965 42.792 42.059 -0.388 0.000 1.212 82 L HN 0.685 nan 8.230 nan 0.000 0.420 83 D N 4.287 124.625 120.400 -0.103 0.000 2.456 83 D HA 0.125 4.765 4.640 0.000 0.000 0.219 83 D C 0.008 176.361 176.300 0.088 0.000 1.126 83 D CA -0.153 53.895 54.000 0.079 0.000 0.890 83 D CB 1.090 42.019 40.800 0.215 0.000 1.025 83 D HN 0.615 nan 8.370 nan 0.000 0.511 84 T N 0.594 115.167 114.554 0.032 0.000 2.900 84 T HA 0.044 4.394 4.350 0.000 0.000 0.307 84 T C 1.323 176.081 174.700 0.098 0.000 1.065 84 T CA -0.376 61.748 62.100 0.039 0.000 1.105 84 T CB 1.952 70.823 68.868 0.005 0.000 0.979 84 T HN 0.356 nan 8.240 nan 0.000 0.544 85 K N 1.938 122.404 120.400 0.111 0.000 2.025 85 K HA 0.158 4.478 4.320 0.000 0.000 0.207 85 K C 1.182 177.795 176.600 0.022 0.000 1.049 85 K CA 1.098 57.414 56.287 0.049 0.000 0.933 85 K CB -1.007 31.519 32.500 0.042 0.000 0.714 85 K HN 1.191 nan 8.250 nan 0.000 0.438 86 G N 0.859 109.684 108.800 0.040 0.000 2.829 86 G HA2 -0.180 3.780 3.960 0.000 0.000 0.628 86 G HA3 -0.180 3.780 3.960 0.000 0.000 0.628 86 G C -2.705 172.202 174.900 0.012 0.000 1.412 86 G CA -0.465 44.662 45.100 0.044 0.000 0.864 86 G HN 0.219 nan 8.290 nan 0.000 0.544 87 P HA 0.315 nan 4.420 nan 0.000 0.268 87 P C -0.286 176.947 177.300 -0.111 0.000 1.204 87 P CA 0.523 63.623 63.100 0.001 0.000 0.768 87 P CB 0.853 32.598 31.700 0.075 0.000 0.842 88 E N 1.938 122.077 120.200 -0.101 0.000 2.288 88 E HA 0.508 4.858 4.350 0.000 0.000 0.268 88 E C -0.441 176.093 176.600 -0.110 0.000 0.885 88 E CA -0.882 55.434 56.400 -0.141 0.000 0.767 88 E CB 1.931 31.577 29.700 -0.090 0.000 1.220 88 E HN 0.375 nan 8.360 nan 0.000 0.427 89 I N 2.614 123.106 120.570 -0.130 0.000 2.336 89 I HA 0.385 4.555 4.170 0.000 0.000 0.292 89 I C 0.076 176.182 176.117 -0.018 0.000 0.991 89 I CA -0.464 60.793 61.300 -0.071 0.000 1.227 89 I CB 0.792 38.736 38.000 -0.093 0.000 1.366 89 I HN 0.225 nan 8.210 nan 0.000 0.466 90 R N 3.137 123.645 120.500 0.012 0.000 2.795 90 R HA 0.469 4.809 4.340 0.000 0.000 0.275 90 R C -0.314 176.023 176.300 0.061 0.000 0.981 90 R CA -0.751 55.376 56.100 0.045 0.000 0.917 90 R CB 2.544 32.873 30.300 0.047 0.000 1.202 90 R HN 0.726 nan 8.270 nan 0.000 0.469 91 T N -1.123 113.503 114.554 0.120 0.000 2.766 91 T HA 0.290 4.640 4.350 0.000 0.000 0.295 91 T C 0.921 175.692 174.700 0.119 0.000 1.024 91 T CA -0.323 61.878 62.100 0.168 0.000 1.018 91 T CB 1.029 70.056 68.868 0.265 0.000 1.002 91 T HN 0.614 nan 8.240 nan 0.000 0.532 92 G N -0.015 108.878 108.800 0.154 0.000 2.504 92 G HA2 0.441 4.401 3.960 0.000 0.000 0.257 92 G HA3 0.441 4.401 3.960 0.000 0.000 0.257 92 G C -0.382 174.364 174.900 -0.256 0.000 1.451 92 G CA -0.888 44.276 45.100 0.106 0.000 1.059 92 G HN 0.875 nan 8.290 nan 0.000 0.550 93 Q N -0.805 118.848 119.800 -0.245 0.000 2.260 93 Q HA 0.426 4.766 4.340 0.000 0.000 0.242 93 Q C -1.344 174.348 176.000 -0.513 0.000 0.932 93 Q CA 0.015 55.647 55.803 -0.285 0.000 0.891 93 Q CB 1.596 30.275 28.738 -0.098 0.000 1.222 93 Q HN 0.340 nan 8.270 nan 0.000 0.453 94 F N -0.300 119.669 119.950 0.033 0.000 2.458 94 F HA 0.301 4.828 4.527 0.000 0.000 0.330 94 F C 0.215 176.029 175.800 0.024 0.000 1.082 94 F CA -1.195 56.820 58.000 0.026 0.000 0.995 94 F CB 0.957 39.933 39.000 -0.039 0.000 1.170 94 F HN 0.173 nan 8.300 nan 0.000 0.478 95 V N 2.054 122.098 119.914 0.218 0.000 2.673 95 V HA 0.299 4.419 4.120 0.000 0.000 0.303 95 V C 0.969 177.128 176.094 0.107 0.000 1.046 95 V CA 1.050 63.426 62.300 0.126 0.000 1.126 95 V CB 0.368 32.256 31.823 0.109 0.000 0.934 95 V HN 1.072 nan 8.190 nan 0.000 0.487 96 G N 3.581 112.421 108.800 0.068 0.000 2.155 96 G HA2 -0.052 3.908 3.960 0.000 0.000 0.257 96 G HA3 -0.052 3.908 3.960 0.000 0.000 0.257 96 G C 1.193 176.123 174.900 0.050 0.000 0.983 96 G CA 0.692 45.820 45.100 0.047 0.000 0.676 96 G HN 2.264 nan 8.290 nan 0.000 0.528 97 G N -1.115 107.731 108.800 0.077 0.000 2.284 97 G HA2 -0.121 3.839 3.960 0.000 0.000 0.261 97 G HA3 -0.121 3.839 3.960 0.000 0.000 0.261 97 G C 0.153 175.120 174.900 0.111 0.000 0.997 97 G CA 1.353 46.502 45.100 0.081 0.000 0.621 97 G HN 1.740 nan 8.290 nan 0.000 0.534 98 D N -0.721 119.730 120.400 0.084 0.000 2.579 98 D HA 0.808 5.448 4.640 0.000 0.000 0.257 98 D C -0.563 175.644 176.300 -0.154 0.000 1.176 98 D CA 0.546 54.528 54.000 -0.030 0.000 0.914 98 D CB 1.508 42.271 40.800 -0.062 0.000 1.431 98 D HN 1.172 nan 8.370 nan 0.000 0.454 99 A N 1.001 123.568 122.820 -0.422 0.000 2.480 99 A HA 0.507 4.827 4.320 0.000 0.000 0.289 99 A C -1.559 175.770 177.584 -0.426 0.000 1.044 99 A CA -0.625 51.117 52.037 -0.491 0.000 0.761 99 A CB 1.322 19.781 19.000 -0.902 0.000 1.289 99 A HN 0.330 nan 8.150 nan 0.000 0.401 100 V N 4.624 124.389 119.914 -0.248 0.000 2.322 100 V HA 0.234 4.354 4.120 0.000 0.000 0.258 100 V C -0.042 175.968 176.094 -0.141 0.000 1.074 100 V CA -0.137 62.054 62.300 -0.182 0.000 0.909 100 V CB 0.482 32.238 31.823 -0.112 0.000 1.090 100 V HN 0.819 nan 8.190 nan 0.000 0.486 101 M N 4.725 124.234 119.600 -0.152 0.000 2.108 101 M HA 0.394 4.874 4.480 0.000 0.000 0.347 101 M C 0.275 176.556 176.300 -0.032 0.000 1.326 101 M CA 0.223 55.474 55.300 -0.082 0.000 1.126 101 M CB 0.379 32.933 32.600 -0.076 0.000 1.606 101 M HN 0.579 nan 8.290 nan 0.000 0.462 102 E N 2.226 122.418 120.200 -0.015 0.000 2.248 102 E HA 0.391 4.741 4.350 0.000 0.000 0.272 102 E C -0.189 176.415 176.600 0.007 0.000 1.008 102 E CA -0.896 55.502 56.400 -0.004 0.000 0.856 102 E CB 2.023 31.720 29.700 -0.005 0.000 1.120 102 E HN 0.458 nan 8.360 nan 0.000 0.397 103 R N 0.533 121.038 120.500 0.008 0.000 2.537 103 R HA 0.122 4.462 4.340 0.000 0.000 0.280 103 R C 0.764 177.069 176.300 0.010 0.000 1.058 103 R CA 1.334 57.441 56.100 0.011 0.000 1.057 103 R CB 0.045 30.349 30.300 0.007 0.000 0.973 103 R HN 0.856 nan 8.270 nan 0.000 0.438 104 G N 2.178 110.985 108.800 0.012 0.000 2.268 104 G HA2 -0.333 3.627 3.960 0.000 0.000 0.240 104 G HA3 -0.333 3.627 3.960 0.000 0.000 0.240 104 G C 0.180 175.082 174.900 0.004 0.000 1.010 104 G CA 0.119 45.224 45.100 0.008 0.000 0.618 104 G HN 0.972 nan 8.290 nan 0.000 0.516 105 A N 0.388 123.211 122.820 0.005 0.000 2.466 105 A HA 0.583 4.903 4.320 0.000 0.000 0.238 105 A C 0.697 178.272 177.584 -0.015 0.000 1.074 105 A CA 1.500 53.539 52.037 0.004 0.000 0.774 105 A CB 0.223 19.230 19.000 0.012 0.000 1.015 105 A HN 0.848 nan 8.150 nan 0.000 0.498 106 T N 1.197 115.734 114.554 -0.027 0.000 2.799 106 T HA 0.507 4.857 4.350 0.000 0.000 0.286 106 T C 0.068 174.700 174.700 -0.114 0.000 0.973 106 T CA 0.118 62.157 62.100 -0.102 0.000 1.035 106 T CB 0.170 68.973 68.868 -0.108 0.000 0.932 106 T HN 1.184 nan 8.240 nan 0.000 0.469 107 C N 2.542 121.712 119.300 -0.218 0.000 3.154 107 C HA 0.859 5.319 4.460 0.000 0.000 0.312 107 C C -1.749 172.968 174.990 -0.456 0.000 1.349 107 C CA -1.227 57.703 59.018 -0.146 0.000 1.518 107 C CB 0.320 28.122 27.740 0.102 0.000 1.934 107 C HN 0.804 nan 8.230 nan 0.000 0.462 108 Y N 0.875 121.148 120.300 -0.045 0.000 2.361 108 Y HA 0.592 5.142 4.550 0.000 0.000 0.337 108 Y C 0.298 176.006 175.900 -0.319 0.000 0.965 108 Y CA -0.689 57.322 58.100 -0.148 0.000 1.091 108 Y CB 2.066 40.444 38.460 -0.136 0.000 1.182 108 Y HN 0.827 nan 8.280 nan 0.000 0.450 109 V N 0.501 120.251 119.914 -0.272 0.000 2.417 109 V HA 0.836 4.956 4.120 0.000 0.000 0.291 109 V C -0.485 175.451 176.094 -0.263 0.000 1.024 109 V CA -0.273 61.735 62.300 -0.488 0.000 0.861 109 V CB 1.431 32.939 31.823 -0.524 0.000 0.985 109 V HN 0.773 nan 8.190 nan 0.000 0.436 110 T N 2.574 116.983 114.554 -0.242 0.000 2.907 110 T HA 0.570 4.920 4.350 0.000 0.000 0.292 110 T C 0.789 175.471 174.700 -0.031 0.000 1.043 110 T CA 0.320 62.349 62.100 -0.118 0.000 1.003 110 T CB 1.869 70.636 68.868 -0.168 0.000 1.084 110 T HN 1.162 nan 8.240 nan 0.000 0.483 111 T N 0.023 114.580 114.554 0.005 0.000 3.105 111 T HA 0.211 4.561 4.350 0.000 0.000 0.253 111 T C 0.366 175.243 174.700 0.295 0.000 1.047 111 T CA -0.370 61.770 62.100 0.066 0.000 0.944 111 T CB -0.150 68.697 68.868 -0.034 0.000 1.016 111 T HN 0.524 nan 8.240 nan 0.000 0.544 112 D N 3.702 124.258 120.400 0.259 0.000 2.412 112 D HA 0.095 4.735 4.640 0.000 0.000 0.257 112 D C -1.028 175.448 176.300 0.294 0.000 1.217 112 D CA -2.171 51.985 54.000 0.261 0.000 0.897 112 D CB 1.523 42.472 40.800 0.247 0.000 1.132 112 D HN 0.104 nan 8.370 nan 0.000 0.493 113 P HA -0.081 nan 4.420 nan 0.000 0.223 113 P C 1.087 178.264 177.300 -0.206 0.000 1.151 113 P CA 0.578 63.592 63.100 -0.143 0.000 0.787 113 P CB 0.079 31.757 31.700 -0.036 0.000 0.788 114 A N -0.350 122.432 122.820 -0.063 0.000 2.054 114 A HA -0.186 4.134 4.320 0.000 0.000 0.223 114 A C 1.637 179.005 177.584 -0.360 0.000 1.169 114 A CA 1.466 53.395 52.037 -0.181 0.000 0.655 114 A CB -1.819 17.088 19.000 -0.155 0.000 0.812 114 A HN 0.193 nan 8.150 nan 0.000 0.462 115 F N -1.153 118.703 119.950 -0.157 0.000 2.693 115 F HA 0.344 4.871 4.527 0.000 0.000 0.303 115 F C 2.193 177.881 175.800 -0.186 0.000 1.097 115 F CA 0.232 58.172 58.000 -0.099 0.000 1.330 115 F CB 0.072 39.093 39.000 0.036 0.000 1.067 115 F HN 0.230 nan 8.300 nan 0.000 0.565 116 A N 0.265 122.878 122.820 -0.346 0.000 2.015 116 A HA -0.175 4.145 4.320 0.000 0.000 0.219 116 A C 1.476 178.968 177.584 -0.153 0.000 1.163 116 A CA 1.935 53.725 52.037 -0.413 0.000 0.646 116 A CB -0.497 18.135 19.000 -0.613 0.000 0.806 116 A HN 0.391 nan 8.150 nan 0.000 0.448 117 D N -1.462 118.857 120.400 -0.135 0.000 2.538 117 D HA 0.077 4.717 4.640 0.000 0.000 0.231 117 D C 0.378 176.645 176.300 -0.054 0.000 1.229 117 D CA 0.043 53.990 54.000 -0.088 0.000 0.828 117 D CB -0.248 40.499 40.800 -0.088 0.000 1.035 117 D HN 0.541 nan 8.370 nan 0.000 0.495 118 K N -0.387 120.001 120.400 -0.020 0.000 3.147 118 K HA 0.382 4.702 4.320 0.000 0.000 0.190 118 K C 0.435 177.160 176.600 0.209 0.000 1.094 118 K CA -0.742 55.572 56.287 0.045 0.000 1.024 118 K CB 0.403 32.872 32.500 -0.052 0.000 0.700 118 K HN -0.008 nan 8.250 nan 0.000 0.424 119 G N 1.114 110.036 108.800 0.204 0.000 2.667 119 G HA2 0.402 4.362 3.960 0.000 0.000 0.250 119 G HA3 0.402 4.362 3.960 0.000 0.000 0.250 119 G C -0.148 175.024 174.900 0.453 0.000 1.212 119 G CA 0.352 45.677 45.100 0.374 0.000 0.874 119 G HN 0.420 nan 8.290 nan 0.000 0.561 120 T N -3.227 111.651 114.554 0.539 0.000 2.762 120 T HA 0.390 4.740 4.350 0.000 0.000 0.301 120 T C 1.084 175.986 174.700 0.336 0.000 1.299 120 T CA -0.159 62.166 62.100 0.375 0.000 1.005 120 T CB 1.579 70.596 68.868 0.248 0.000 1.377 120 T HN 0.637 nan 8.240 nan 0.000 0.504 121 K N 0.228 120.709 120.400 0.136 0.000 2.211 121 K HA -0.153 4.167 4.320 0.000 0.000 0.204 121 K C 0.927 177.661 176.600 0.224 0.000 1.047 121 K CA 1.946 58.285 56.287 0.087 0.000 0.935 121 K CB -0.385 32.113 32.500 -0.004 0.000 0.728 121 K HN 0.488 nan 8.250 nan 0.000 0.452 122 D N 0.933 121.476 120.400 0.238 0.000 2.103 122 D HA -0.058 4.582 4.640 0.000 0.000 0.199 122 D C 0.282 176.776 176.300 0.323 0.000 0.978 122 D CA 1.185 55.337 54.000 0.252 0.000 0.829 122 D CB 0.203 41.125 40.800 0.203 0.000 0.981 122 D HN 0.282 nan 8.370 nan 0.000 0.464 123 K N -0.312 120.294 120.400 0.343 0.000 2.571 123 K HA 0.318 4.638 4.320 0.000 0.000 0.252 123 K C -1.750 175.070 176.600 0.368 0.000 0.956 123 K CA -0.571 55.861 56.287 0.243 0.000 0.822 123 K CB 1.180 33.692 32.500 0.019 0.000 1.286 123 K HN -0.064 nan 8.250 nan 0.000 0.439 124 F N 0.923 120.975 119.950 0.169 0.000 2.715 124 F HA 0.541 5.068 4.527 0.000 0.000 0.318 124 F C -1.778 174.134 175.800 0.187 0.000 1.141 124 F CA -1.316 56.811 58.000 0.211 0.000 0.950 124 F CB 0.606 39.804 39.000 0.329 0.000 1.374 124 F HN 0.383 nan 8.300 nan 0.000 0.477 125 Y N 2.146 122.563 120.300 0.195 0.000 2.323 125 Y HA 0.741 5.291 4.550 0.000 0.000 0.331 125 Y C -1.043 174.936 175.900 0.131 0.000 1.092 125 Y CA -1.359 56.793 58.100 0.087 0.000 1.150 125 Y CB 1.051 39.586 38.460 0.125 0.000 1.200 125 Y HN 0.610 nan 8.280 nan 0.000 0.472 126 I N 5.735 126.054 120.570 -0.418 0.000 2.433 126 I HA 0.183 4.353 4.170 0.000 0.000 0.292 126 I C -0.223 175.408 176.117 -0.810 0.000 1.001 126 I CA -0.708 60.364 61.300 -0.381 0.000 1.119 126 I CB 1.770 39.685 38.000 -0.141 0.000 1.289 126 I HN 0.704 nan 8.210 nan 0.000 0.438 127 D N 4.837 124.893 120.400 -0.573 0.000 2.319 127 D HA -0.140 4.500 4.640 0.000 0.000 0.230 127 D C -0.074 176.187 176.300 -0.065 0.000 1.094 127 D CA 0.088 53.807 54.000 -0.468 0.000 0.856 127 D CB -0.079 40.702 40.800 -0.030 0.000 0.915 127 D HN 0.293 nan 8.370 nan 0.000 0.517 128 Y N 2.065 122.256 120.300 -0.182 0.000 2.518 128 Y HA 0.251 4.801 4.550 0.000 0.000 0.344 128 Y C 1.022 176.888 175.900 -0.057 0.000 0.982 128 Y CA -1.115 56.943 58.100 -0.070 0.000 1.234 128 Y CB 0.977 39.411 38.460 -0.042 0.000 1.114 128 Y HN -0.218 nan 8.280 nan 0.000 0.515 129 Q N 3.059 122.811 119.800 -0.079 0.000 2.291 129 Q HA -0.142 4.198 4.340 0.000 0.000 0.206 129 Q C 0.587 176.398 176.000 -0.315 0.000 0.976 129 Q CA 1.006 56.724 55.803 -0.142 0.000 0.875 129 Q CB 0.086 28.810 28.738 -0.022 0.000 0.927 129 Q HN 0.681 nan 8.270 nan 0.000 0.450 130 N N 0.550 118.850 118.700 -0.667 0.000 2.370 130 N HA -0.022 4.718 4.740 0.000 0.000 0.198 130 N C 1.404 176.463 175.510 -0.751 0.000 1.156 130 N CA -0.051 52.593 53.050 -0.677 0.000 0.839 130 N CB 0.068 38.203 38.487 -0.588 0.000 0.989 130 N HN 0.125 nan 8.380 nan 0.000 0.468 131 L N 0.698 121.502 121.223 -0.698 0.000 1.997 131 L HA -0.210 4.130 4.340 0.000 0.000 0.216 131 L C 1.960 178.754 176.870 -0.127 0.000 1.074 131 L CA 1.774 56.432 54.840 -0.305 0.000 0.763 131 L CB -0.872 41.110 42.059 -0.129 0.000 0.890 131 L HN 0.046 nan 8.230 nan 0.000 0.434 132 S N -0.762 114.883 115.700 -0.092 0.000 2.382 132 S HA -0.177 4.293 4.470 0.000 0.000 0.228 132 S C 1.808 176.427 174.600 0.032 0.000 1.027 132 S CA 1.434 59.660 58.200 0.044 0.000 0.991 132 S CB -0.260 62.961 63.200 0.034 0.000 0.823 132 S HN 0.489 nan 8.310 nan 0.000 0.469 133 K N 0.542 120.900 120.400 -0.071 0.000 2.211 133 K HA 0.051 4.371 4.320 0.000 0.000 0.203 133 K C 1.718 178.306 176.600 -0.019 0.000 1.050 133 K CA 0.827 57.075 56.287 -0.065 0.000 0.945 133 K CB -0.096 32.352 32.500 -0.087 0.000 0.732 133 K HN 0.184 nan 8.250 nan 0.000 0.451 134 V N 0.963 120.869 119.914 -0.014 0.000 2.992 134 V HA -0.010 4.110 4.120 0.000 0.000 0.250 134 V C 0.785 176.903 176.094 0.041 0.000 1.090 134 V CA 0.511 62.832 62.300 0.036 0.000 1.101 134 V CB 0.602 32.490 31.823 0.108 0.000 0.743 134 V HN -0.054 nan 8.190 nan 0.000 0.468 135 V N 0.656 120.596 119.914 0.044 0.000 2.713 135 V HA 0.476 4.596 4.120 0.000 0.000 0.307 135 V C 0.026 176.141 176.094 0.035 0.000 1.052 135 V CA -0.651 61.660 62.300 0.018 0.000 0.967 135 V CB 1.728 33.544 31.823 -0.012 0.000 1.019 135 V HN 0.360 nan 8.190 nan 0.000 0.459 136 R N 2.628 123.116 120.500 -0.021 0.000 2.888 136 R HA 0.499 4.839 4.340 0.000 0.000 0.266 136 R C -2.825 173.405 176.300 -0.117 0.000 1.020 136 R CA -2.122 53.964 56.100 -0.022 0.000 0.963 136 R CB 1.374 31.673 30.300 -0.002 0.000 1.197 136 R HN 0.389 nan 8.270 nan 0.000 0.481 137 P HA -0.077 nan 4.420 nan 0.000 0.260 137 P C 0.536 177.743 177.300 -0.155 0.000 1.172 137 P CA 1.399 64.408 63.100 -0.152 0.000 0.760 137 P CB 0.445 32.084 31.700 -0.101 0.000 0.773 138 G N 2.566 111.235 108.800 -0.218 0.000 2.349 138 G HA2 -0.218 3.742 3.960 0.000 0.000 0.213 138 G HA3 -0.218 3.742 3.960 0.000 0.000 0.213 138 G C 0.473 175.088 174.900 -0.474 0.000 1.044 138 G CA -0.463 44.466 45.100 -0.286 0.000 0.633 138 G HN 0.523 nan 8.290 nan 0.000 0.506 139 N N 0.606 119.107 118.700 -0.333 0.000 2.374 139 N HA 0.387 5.127 4.740 0.000 0.000 0.241 139 N C -0.460 174.802 175.510 -0.413 0.000 1.262 139 N CA 0.503 53.367 53.050 -0.311 0.000 0.880 139 N CB 0.050 38.445 38.487 -0.153 0.000 1.105 139 N HN 0.345 nan 8.380 nan 0.000 0.438 140 Y N 0.347 120.607 120.300 -0.066 0.000 2.420 140 Y HA 0.520 5.070 4.550 0.000 0.000 0.334 140 Y C 0.377 176.224 175.900 -0.090 0.000 1.094 140 Y CA -0.539 57.538 58.100 -0.039 0.000 1.126 140 Y CB 1.171 39.629 38.460 -0.003 0.000 1.217 140 Y HN 0.256 nan 8.280 nan 0.000 0.462 141 I N 3.895 124.577 120.570 0.186 0.000 2.439 141 I HA 0.218 4.388 4.170 0.000 0.000 0.283 141 I C -1.333 174.969 176.117 0.309 0.000 1.023 141 I CA -0.858 60.525 61.300 0.138 0.000 1.100 141 I CB 0.750 38.813 38.000 0.106 0.000 1.238 141 I HN 0.426 nan 8.210 nan 0.000 0.445 142 Y N 6.672 127.038 120.300 0.110 0.000 2.313 142 Y HA 0.560 5.110 4.550 0.000 0.000 0.332 142 Y C 0.255 176.214 175.900 0.097 0.000 1.071 142 Y CA -1.267 56.886 58.100 0.088 0.000 1.169 142 Y CB 1.023 39.518 38.460 0.057 0.000 1.192 142 Y HN 0.304 nan 8.280 nan 0.000 0.487 143 I N 2.553 123.275 120.570 0.254 0.000 2.582 143 I HA 0.201 4.371 4.170 0.000 0.000 0.292 143 I C -0.547 175.660 176.117 0.149 0.000 1.066 143 I CA -0.837 60.583 61.300 0.199 0.000 1.053 143 I CB 1.999 40.132 38.000 0.222 0.000 1.241 143 I HN 0.541 nan 8.210 nan 0.000 0.421 144 D N 4.787 125.266 120.400 0.132 0.000 2.767 144 D HA -0.180 4.460 4.640 0.000 0.000 0.239 144 D C -0.071 176.274 176.300 0.074 0.000 1.103 144 D CA 1.077 55.146 54.000 0.114 0.000 0.710 144 D CB -0.642 40.258 40.800 0.167 0.000 1.084 144 D HN 0.854 nan 8.370 nan 0.000 0.435 145 D N -1.900 118.538 120.400 0.065 0.000 3.059 145 D HA -0.133 4.507 4.640 0.000 0.000 0.208 145 D C 1.106 177.408 176.300 0.003 0.000 1.079 145 D CA 1.845 55.867 54.000 0.036 0.000 0.986 145 D CB -1.481 39.330 40.800 0.018 0.000 1.090 145 D HN 1.235 nan 8.370 nan 0.000 0.428 146 G N 0.214 109.022 108.800 0.014 0.000 2.143 146 G HA2 -0.371 3.589 3.960 0.000 0.000 0.249 146 G HA3 -0.371 3.589 3.960 0.000 0.000 0.249 146 G C 1.149 175.853 174.900 -0.327 0.000 0.981 146 G CA 0.499 45.489 45.100 -0.183 0.000 0.665 146 G HN 0.513 nan 8.290 nan 0.000 0.528 147 I N -0.757 119.704 120.570 -0.181 0.000 2.286 147 I HA 0.088 4.258 4.170 0.000 0.000 0.245 147 I C 1.381 177.359 176.117 -0.232 0.000 1.104 147 I CA 0.720 61.859 61.300 -0.269 0.000 1.397 147 I CB -0.014 37.764 38.000 -0.371 0.000 1.072 147 I HN 0.268 nan 8.210 nan 0.000 0.417 148 L N 1.884 123.075 121.223 -0.054 0.000 2.264 148 L HA 0.436 4.776 4.340 0.000 0.000 0.289 148 L C -0.555 176.340 176.870 0.041 0.000 1.044 148 L CA 0.116 54.980 54.840 0.039 0.000 0.807 148 L CB 0.713 42.863 42.059 0.151 0.000 1.192 148 L HN -0.044 nan 8.230 nan 0.000 0.425 149 I N 6.751 127.338 120.570 0.029 0.000 2.359 149 I HA 0.302 4.472 4.170 0.000 0.000 0.284 149 I C -0.606 175.625 176.117 0.189 0.000 1.018 149 I CA -0.425 60.950 61.300 0.124 0.000 1.173 149 I CB 1.028 39.035 38.000 0.010 0.000 1.326 149 I HN 0.490 nan 8.210 nan 0.000 0.462 150 L N 6.043 127.410 121.223 0.239 0.000 2.357 150 L HA 0.481 4.822 4.340 0.000 0.000 0.273 150 L C -0.064 176.935 176.870 0.215 0.000 1.080 150 L CA -0.520 54.430 54.840 0.182 0.000 0.803 150 L CB 1.271 43.422 42.059 0.152 0.000 1.174 150 L HN 0.583 nan 8.230 nan 0.000 0.443 151 Q N 1.453 121.327 119.800 0.123 0.000 2.316 151 Q HA 0.407 4.747 4.340 0.000 0.000 0.264 151 Q C -1.251 174.687 176.000 -0.103 0.000 0.987 151 Q CA -0.753 55.046 55.803 -0.006 0.000 0.852 151 Q CB 2.313 31.023 28.738 -0.046 0.000 1.287 151 Q HN 0.459 nan 8.270 nan 0.000 0.448 152 V N 5.007 124.819 119.914 -0.170 0.000 2.479 152 V HA -0.026 4.094 4.120 0.000 0.000 0.281 152 V C 0.653 176.631 176.094 -0.194 0.000 1.031 152 V CA 0.176 62.365 62.300 -0.186 0.000 1.038 152 V CB 1.129 32.831 31.823 -0.202 0.000 0.981 152 V HN 0.875 nan 8.190 nan 0.000 0.478 153 Q N 2.998 122.691 119.800 -0.178 0.000 2.387 153 Q HA 0.212 4.552 4.340 0.000 0.000 0.208 153 Q C 0.676 176.586 176.000 -0.149 0.000 0.935 153 Q CA 0.817 56.533 55.803 -0.145 0.000 0.891 153 Q CB 0.686 29.354 28.738 -0.116 0.000 1.007 153 Q HN 0.896 nan 8.270 nan 0.000 0.548 154 S N -0.956 114.634 115.700 -0.182 0.000 2.611 154 S HA 0.416 4.886 4.470 0.000 0.000 0.268 154 S C -1.286 173.168 174.600 -0.243 0.000 1.156 154 S CA -0.937 57.159 58.200 -0.173 0.000 0.817 154 S CB 0.698 63.868 63.200 -0.050 0.000 1.122 154 S HN 0.226 nan 8.310 nan 0.000 0.466 155 H N 1.060 120.120 119.070 -0.016 0.000 2.911 155 H HA 0.372 4.928 4.556 0.000 0.000 0.273 155 H C 1.110 176.444 175.328 0.011 0.000 1.157 155 H CA -0.164 55.877 56.048 -0.011 0.000 1.402 155 H CB 1.142 30.890 29.762 -0.023 0.000 1.463 155 H HN 0.856 nan 8.280 nan 0.000 0.475 156 E N 2.672 122.941 120.200 0.115 0.000 2.070 156 E HA -0.187 4.163 4.350 0.000 0.000 0.197 156 E C 0.172 176.808 176.600 0.059 0.000 1.004 156 E CA 2.111 58.572 56.400 0.101 0.000 0.805 156 E CB 0.315 30.094 29.700 0.132 0.000 0.744 156 E HN 0.877 nan 8.360 nan 0.000 0.451 157 D N -2.908 117.529 120.400 0.061 0.000 2.921 157 D HA 0.135 4.775 4.640 0.000 0.000 0.329 157 D C 0.243 176.561 176.300 0.029 0.000 1.293 157 D CA -0.567 53.451 54.000 0.030 0.000 0.964 157 D CB -0.301 40.498 40.800 -0.002 0.000 1.435 157 D HN -0.048 nan 8.370 nan 0.000 0.548 158 E N -1.115 119.081 120.200 -0.008 0.000 2.409 158 E HA -0.077 4.273 4.350 0.000 0.000 0.198 158 E C 0.674 177.262 176.600 -0.020 0.000 1.024 158 E CA 0.856 57.236 56.400 -0.034 0.000 0.861 158 E CB 0.111 29.785 29.700 -0.045 0.000 0.788 158 E HN 0.350 nan 8.360 nan 0.000 0.521 159 Q N -0.882 118.918 119.800 -0.001 0.000 2.140 159 Q HA 0.127 4.467 4.340 0.000 0.000 0.227 159 Q C -0.548 175.448 176.000 -0.008 0.000 0.798 159 Q CA 0.130 55.931 55.803 -0.003 0.000 0.987 159 Q CB 1.860 30.603 28.738 0.009 0.000 1.161 159 Q HN -0.076 nan 8.270 nan 0.000 0.480 160 T N 0.833 115.393 114.554 0.010 0.000 2.916 160 T HA 0.537 4.887 4.350 0.000 0.000 0.298 160 T C -0.942 173.780 174.700 0.037 0.000 1.031 160 T CA -0.504 61.593 62.100 -0.005 0.000 0.993 160 T CB 1.505 70.355 68.868 -0.030 0.000 1.045 160 T HN 0.023 nan 8.240 nan 0.000 0.454 161 L N 2.338 123.553 121.223 -0.012 0.000 2.322 161 L HA 0.517 4.857 4.340 0.000 0.000 0.281 161 L C 0.481 177.304 176.870 -0.079 0.000 1.014 161 L CA -0.880 53.918 54.840 -0.071 0.000 0.815 161 L CB 1.687 43.662 42.059 -0.140 0.000 1.247 161 L HN 0.645 nan 8.230 nan 0.000 0.421 162 E N 2.605 122.747 120.200 -0.096 0.000 2.259 162 E HA 0.282 4.632 4.350 0.000 0.000 0.281 162 E C -1.380 175.040 176.600 -0.300 0.000 1.037 162 E CA -0.456 55.757 56.400 -0.312 0.000 0.854 162 E CB 1.053 30.664 29.700 -0.149 0.000 1.051 162 E HN 0.595 nan 8.360 nan 0.000 0.409 163 C N 3.281 122.367 119.300 -0.356 0.000 2.614 163 C HA 0.451 4.911 4.460 0.000 0.000 0.320 163 C C -0.006 174.882 174.990 -0.169 0.000 1.200 163 C CA -0.651 58.244 59.018 -0.204 0.000 1.700 163 C CB 1.695 29.355 27.740 -0.133 0.000 2.275 163 C HN 0.723 nan 8.230 nan 0.000 0.492 164 T N 1.806 116.305 114.554 -0.093 0.000 2.845 164 T HA 0.359 4.709 4.350 0.000 0.000 0.288 164 T C -0.099 174.605 174.700 0.006 0.000 0.980 164 T CA -0.205 61.868 62.100 -0.044 0.000 1.071 164 T CB 0.866 69.721 68.868 -0.022 0.000 0.941 164 T HN 0.446 nan 8.240 nan 0.000 0.487 165 V N 4.343 124.266 119.914 0.015 0.000 2.389 165 V HA 0.147 4.267 4.120 0.000 0.000 0.264 165 V C 1.783 177.904 176.094 0.046 0.000 1.049 165 V CA -0.038 62.288 62.300 0.043 0.000 0.932 165 V CB 0.576 32.421 31.823 0.037 0.000 1.011 165 V HN 1.187 nan 8.190 nan 0.000 0.475 166 T N 0.934 115.528 114.554 0.068 0.000 3.067 166 T HA 0.057 4.407 4.350 0.000 0.000 0.257 166 T C 0.605 175.321 174.700 0.027 0.000 1.105 166 T CA 0.360 62.496 62.100 0.060 0.000 1.104 166 T CB -0.082 68.846 68.868 0.100 0.000 0.925 166 T HN 0.703 nan 8.240 nan 0.000 0.498 167 N N -0.103 118.608 118.700 0.020 0.000 2.484 167 N HA 0.239 4.979 4.740 0.000 0.000 0.269 167 N C -1.785 173.736 175.510 0.017 0.000 1.237 167 N CA -0.616 52.434 53.050 0.000 0.000 0.838 167 N CB 1.618 40.084 38.487 -0.035 0.000 1.593 167 N HN -0.022 nan 8.380 nan 0.000 0.485 168 S N 0.280 115.990 115.700 0.017 0.000 2.565 168 S HA 0.364 4.834 4.470 0.000 0.000 0.276 168 S C -0.879 173.785 174.600 0.106 0.000 1.326 168 S CA 0.145 58.367 58.200 0.037 0.000 1.045 168 S CB -0.286 62.926 63.200 0.019 0.000 0.918 168 S HN 0.729 nan 8.310 nan 0.000 0.505 169 H N 0.265 119.301 119.070 -0.057 0.000 3.136 169 H HA 0.219 4.775 4.556 0.000 0.000 0.313 169 H C -1.099 174.170 175.328 -0.098 0.000 1.103 169 H CA -0.368 55.639 56.048 -0.069 0.000 1.437 169 H CB 0.404 30.127 29.762 -0.065 0.000 2.063 169 H HN 0.516 nan 8.280 nan 0.000 0.495 170 T N 5.978 120.256 114.554 -0.461 0.000 2.832 170 T HA 0.498 4.848 4.350 0.000 0.000 0.296 170 T C 0.388 174.697 174.700 -0.651 0.000 0.968 170 T CA -0.349 61.484 62.100 -0.445 0.000 1.107 170 T CB -0.225 68.465 68.868 -0.297 0.000 0.916 170 T HN 0.447 nan 8.240 nan 0.000 0.517 171 I N 0.519 120.790 120.570 -0.499 0.000 2.465 171 I HA 0.709 4.879 4.170 0.000 0.000 0.291 171 I C 0.319 176.232 176.117 -0.341 0.000 1.014 171 I CA -0.901 60.155 61.300 -0.408 0.000 1.093 171 I CB 2.035 39.836 38.000 -0.331 0.000 1.267 171 I HN 0.543 nan 8.210 nan 0.000 0.431 172 S N 2.688 118.313 115.700 -0.126 0.000 2.666 172 S HA 0.382 4.852 4.470 0.000 0.000 0.279 172 S C -0.282 174.461 174.600 0.239 0.000 1.149 172 S CA -0.783 57.429 58.200 0.021 0.000 1.020 172 S CB 0.576 63.782 63.200 0.009 0.000 1.127 172 S HN 0.650 nan 8.310 nan 0.000 0.537 173 D N 1.056 121.599 120.400 0.238 0.000 2.488 173 D HA 0.163 4.803 4.640 0.000 0.000 0.238 173 D C 0.206 176.579 176.300 0.122 0.000 1.138 173 D CA 0.796 54.906 54.000 0.183 0.000 0.873 173 D CB -0.144 40.707 40.800 0.085 0.000 1.183 173 D HN 0.556 nan 8.370 nan 0.000 0.458 174 R N 0.249 120.796 120.500 0.079 0.000 3.332 174 R HA -0.235 4.105 4.340 0.000 0.000 0.263 174 R C -0.209 176.145 176.300 0.091 0.000 1.053 174 R CA 0.275 56.417 56.100 0.069 0.000 0.705 174 R CB -1.244 29.084 30.300 0.048 0.000 1.166 174 R HN 0.305 nan 8.270 nan 0.000 0.427 175 R N 0.242 120.819 120.500 0.129 0.000 2.615 175 R HA 0.317 4.657 4.340 0.000 0.000 0.270 175 R C 1.016 177.376 176.300 0.101 0.000 1.081 175 R CA 0.848 57.016 56.100 0.112 0.000 1.154 175 R CB 0.632 31.006 30.300 0.124 0.000 1.063 175 R HN 0.320 nan 8.270 nan 0.000 0.519 176 G N 0.426 109.272 108.800 0.076 0.000 2.467 176 G HA2 0.406 4.366 3.960 0.000 0.000 0.257 176 G HA3 0.406 4.366 3.960 0.000 0.000 0.257 176 G C -0.859 174.089 174.900 0.081 0.000 1.227 176 G CA -0.324 44.808 45.100 0.053 0.000 0.835 176 G HN 0.489 nan 8.290 nan 0.000 0.556 177 V N 0.321 120.273 119.914 0.063 0.000 2.864 177 V HA 0.716 4.836 4.120 0.000 0.000 0.314 177 V C -0.484 175.645 176.094 0.058 0.000 1.073 177 V CA -1.303 61.056 62.300 0.099 0.000 0.956 177 V CB 2.017 33.914 31.823 0.124 0.000 1.023 177 V HN 0.775 nan 8.190 nan 0.000 0.435 178 N N 2.734 121.491 118.700 0.096 0.000 2.469 178 N HA 0.665 5.405 4.740 0.000 0.000 0.286 178 N C -1.875 173.622 175.510 -0.022 0.000 1.275 178 N CA -0.567 52.507 53.050 0.039 0.000 0.790 178 N CB 2.114 40.646 38.487 0.074 0.000 1.446 178 N HN 0.507 nan 8.380 nan 0.000 0.501 179 L N 2.080 123.273 121.223 -0.050 0.000 2.480 179 L HA 0.329 4.669 4.340 0.000 0.000 0.253 179 L C -1.826 174.980 176.870 -0.108 0.000 1.324 179 L CA -1.533 53.264 54.840 -0.072 0.000 0.916 179 L CB 1.013 43.085 42.059 0.023 0.000 1.160 179 L HN 0.377 nan 8.230 nan 0.000 0.503 180 P HA -0.017 nan 4.420 nan 0.000 0.223 180 P C 1.090 178.311 177.300 -0.133 0.000 1.151 180 P CA 0.792 63.793 63.100 -0.164 0.000 0.787 180 P CB 0.508 32.055 31.700 -0.255 0.000 0.788 181 G N -1.588 107.137 108.800 -0.124 0.000 3.707 181 G HA2 0.255 4.215 3.960 0.000 0.000 0.286 181 G HA3 0.255 4.215 3.960 0.000 0.000 0.286 181 G C -0.451 174.369 174.900 -0.133 0.000 1.112 181 G CA -0.015 44.996 45.100 -0.148 0.000 0.861 181 G HN 0.240 nan 8.290 nan 0.000 0.534 182 C N 0.634 119.875 119.300 -0.099 0.000 2.547 182 C HA 0.410 4.870 4.460 0.000 0.000 0.313 182 C C -0.939 174.045 174.990 -0.010 0.000 1.191 182 C CA -1.257 57.741 59.018 -0.034 0.000 1.474 182 C CB 1.879 29.628 27.740 0.014 0.000 2.081 182 C HN 0.372 nan 8.230 nan 0.000 0.476 183 D N 2.754 123.159 120.400 0.008 0.000 2.422 183 D HA 0.205 4.845 4.640 0.000 0.000 0.227 183 D C 0.024 176.362 176.300 0.063 0.000 1.190 183 D CA 0.245 54.258 54.000 0.022 0.000 0.905 183 D CB 1.016 41.827 40.800 0.017 0.000 1.034 183 D HN 0.220 nan 8.370 nan 0.000 0.507 184 V N 2.972 122.916 119.914 0.048 0.000 2.555 184 V HA 0.030 4.150 4.120 0.000 0.000 0.286 184 V C 0.850 176.973 176.094 0.049 0.000 1.044 184 V CA -0.139 62.202 62.300 0.068 0.000 1.026 184 V CB 1.283 33.133 31.823 0.046 0.000 0.981 184 V HN 0.476 nan 8.190 nan 0.000 0.480 185 D N 3.443 123.940 120.400 0.162 0.000 2.696 185 D HA 0.174 4.814 4.640 0.000 0.000 0.269 185 D C 0.156 176.545 176.300 0.148 0.000 1.319 185 D CA -0.424 53.654 54.000 0.131 0.000 0.826 185 D CB -0.198 40.686 40.800 0.140 0.000 1.086 185 D HN 0.361 nan 8.370 nan 0.000 0.481 186 L N 0.468 121.745 121.223 0.090 0.000 2.529 186 L HA 0.165 4.505 4.340 0.000 0.000 0.287 186 L C -1.605 175.313 176.870 0.080 0.000 1.241 186 L CA -1.222 53.672 54.840 0.089 0.000 0.857 186 L CB -0.260 41.822 42.059 0.038 0.000 1.113 186 L HN -0.021 nan 8.230 nan 0.000 0.504 187 P HA 0.006 nan 4.420 nan 0.000 0.270 187 P C 0.023 177.360 177.300 0.061 0.000 1.223 187 P CA -0.177 62.960 63.100 0.061 0.000 0.785 187 P CB 0.613 32.350 31.700 0.062 0.000 0.923 188 A N 1.398 124.244 122.820 0.044 0.000 1.930 188 A HA 0.018 4.338 4.320 0.000 0.000 0.217 188 A C 0.809 178.429 177.584 0.061 0.000 1.175 188 A CA 1.427 53.490 52.037 0.043 0.000 0.627 188 A CB -0.493 18.521 19.000 0.024 0.000 0.815 188 A HN 0.412 nan 8.150 nan 0.000 0.443 189 V N 1.114 121.059 119.914 0.052 0.000 2.483 189 V HA 0.371 4.491 4.120 0.000 0.000 0.297 189 V C 0.389 176.515 176.094 0.053 0.000 1.027 189 V CA -0.306 62.024 62.300 0.051 0.000 0.855 189 V CB 1.454 33.300 31.823 0.039 0.000 0.995 189 V HN 0.569 nan 8.190 nan 0.000 0.424 190 S N 4.634 120.368 115.700 0.055 0.000 2.617 190 S HA 0.475 4.945 4.470 0.000 0.000 0.259 190 S C 1.482 176.113 174.600 0.051 0.000 1.301 190 S CA 0.249 58.481 58.200 0.053 0.000 0.984 190 S CB 1.402 64.632 63.200 0.049 0.000 0.954 190 S HN 1.074 nan 8.310 nan 0.000 0.572 191 A N 0.839 123.689 122.820 0.049 0.000 1.930 191 A HA -0.058 4.262 4.320 0.000 0.000 0.217 191 A C 2.188 179.804 177.584 0.053 0.000 1.175 191 A CA 1.616 53.681 52.037 0.047 0.000 0.627 191 A CB -0.900 18.125 19.000 0.041 0.000 0.815 191 A HN 0.918 nan 8.150 nan 0.000 0.443 192 K N -0.393 120.039 120.400 0.054 0.000 2.057 192 K HA -0.203 4.117 4.320 0.000 0.000 0.207 192 K C 1.241 177.904 176.600 0.105 0.000 1.049 192 K CA 1.665 57.993 56.287 0.069 0.000 0.931 192 K CB -0.259 32.276 32.500 0.060 0.000 0.714 192 K HN 0.354 nan 8.250 nan 0.000 0.440 193 D N 0.535 120.985 120.400 0.083 0.000 2.123 193 D HA -0.169 4.471 4.640 0.000 0.000 0.196 193 D C 2.020 178.357 176.300 0.062 0.000 0.992 193 D CA 1.071 55.111 54.000 0.067 0.000 0.833 193 D CB -0.134 40.694 40.800 0.047 0.000 0.954 193 D HN 0.208 nan 8.370 nan 0.000 0.455 194 R N 0.155 120.693 120.500 0.063 0.000 2.091 194 R HA -0.093 4.247 4.340 0.000 0.000 0.238 194 R C 2.190 178.543 176.300 0.088 0.000 1.136 194 R CA 0.762 56.898 56.100 0.060 0.000 0.959 194 R CB -0.148 30.184 30.300 0.054 0.000 0.856 194 R HN 0.056 nan 8.270 nan 0.000 0.437 195 V N 0.784 120.770 119.914 0.120 0.000 2.871 195 V HA -0.153 3.967 4.120 0.000 0.000 0.256 195 V C 1.186 177.445 176.094 0.276 0.000 1.082 195 V CA 1.533 63.947 62.300 0.190 0.000 1.105 195 V CB -0.228 31.693 31.823 0.163 0.000 0.713 195 V HN 0.285 nan 8.190 nan 0.000 0.473 196 D N 0.105 120.625 120.400 0.201 0.000 2.137 196 D HA -0.031 4.609 4.640 0.000 0.000 0.202 196 D C 2.145 178.422 176.300 -0.039 0.000 0.970 196 D CA 0.953 55.026 54.000 0.121 0.000 0.837 196 D CB -0.100 40.734 40.800 0.057 0.000 0.981 196 D HN 0.300 nan 8.370 nan 0.000 0.475 197 L N 0.397 121.608 121.223 -0.019 0.000 2.046 197 L HA -0.199 4.141 4.340 0.000 0.000 0.208 197 L C 2.455 179.321 176.870 -0.008 0.000 1.077 197 L CA 0.940 55.755 54.840 -0.042 0.000 0.747 197 L CB -0.265 41.780 42.059 -0.023 0.000 0.896 197 L HN 0.002 nan 8.230 nan 0.000 0.432 198 Q N 0.033 119.862 119.800 0.048 0.000 2.124 198 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 198 Q C 2.005 178.041 176.000 0.060 0.000 0.977 198 Q CA 1.822 57.658 55.803 0.056 0.000 0.850 198 Q CB -0.460 28.330 28.738 0.087 0.000 0.901 198 Q HN 0.447 nan 8.270 nan 0.000 0.429 199 F N -0.371 119.541 119.950 -0.063 0.000 2.134 199 F HA -0.006 4.521 4.527 0.000 0.000 0.299 199 F C 1.823 177.542 175.800 -0.134 0.000 1.097 199 F CA 1.861 59.790 58.000 -0.118 0.000 1.264 199 F CB -0.590 38.208 39.000 -0.336 0.000 1.001 199 F HN 0.159 nan 8.300 nan 0.000 0.479 200 G N -0.013 108.741 108.800 -0.077 0.000 2.418 200 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 200 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 200 G C 1.700 176.490 174.900 -0.185 0.000 1.158 200 G CA 1.160 46.156 45.100 -0.172 0.000 0.771 200 G HN 0.343 nan 8.290 nan 0.000 0.545 201 V N 0.703 120.538 119.914 -0.131 0.000 2.343 201 V HA -0.178 3.942 4.120 0.000 0.000 0.247 201 V C 2.650 178.663 176.094 -0.134 0.000 1.051 201 V CA 2.246 64.481 62.300 -0.107 0.000 1.036 201 V CB -0.567 31.218 31.823 -0.064 0.000 0.654 201 V HN 0.451 nan 8.190 nan 0.000 0.451 202 E N -0.272 119.827 120.200 -0.168 0.000 2.077 202 E HA -0.212 4.138 4.350 0.000 0.000 0.193 202 E C 2.039 178.494 176.600 -0.241 0.000 0.989 202 E CA 1.059 57.350 56.400 -0.182 0.000 0.800 202 E CB -0.085 29.505 29.700 -0.183 0.000 0.746 202 E HN 0.488 nan 8.360 nan 0.000 0.452 203 Q N -0.652 118.923 119.800 -0.374 0.000 2.320 203 Q HA 0.111 4.451 4.340 0.000 0.000 0.201 203 Q C 0.598 176.473 176.000 -0.209 0.000 0.910 203 Q CA 0.575 56.175 55.803 -0.338 0.000 0.946 203 Q CB 0.871 29.295 28.738 -0.523 0.000 1.062 203 Q HN 0.369 nan 8.270 nan 0.000 0.503 204 G N 1.461 110.156 108.800 -0.174 0.000 2.295 204 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 204 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 204 G C 0.386 175.220 174.900 -0.110 0.000 1.055 204 G CA 0.400 45.427 45.100 -0.122 0.000 0.922 204 G HN 0.375 nan 8.290 nan 0.000 0.503 205 V N -2.700 117.139 119.914 -0.125 0.000 2.843 205 V HA 0.333 4.453 4.120 0.000 0.000 0.305 205 V C 1.351 177.387 176.094 -0.096 0.000 1.065 205 V CA 0.537 62.770 62.300 -0.111 0.000 1.116 205 V CB 1.010 32.755 31.823 -0.130 0.000 0.968 205 V HN 0.246 nan 8.190 nan 0.000 0.487 206 D N 3.555 123.902 120.400 -0.089 0.000 2.117 206 D HA 0.013 4.653 4.640 0.000 0.000 0.198 206 D C 0.798 177.056 176.300 -0.070 0.000 0.982 206 D CA 2.127 56.085 54.000 -0.070 0.000 0.828 206 D CB 0.113 40.880 40.800 -0.055 0.000 0.967 206 D HN 0.834 nan 8.370 nan 0.000 0.464 207 M N -0.813 118.718 119.600 -0.114 0.000 2.622 207 M HA 0.460 4.940 4.480 0.000 0.000 0.276 207 M C -1.669 174.519 176.300 -0.188 0.000 1.265 207 M CA -0.914 54.322 55.300 -0.105 0.000 0.850 207 M CB 2.997 35.568 32.600 -0.048 0.000 1.720 207 M HN -0.375 nan 8.290 nan 0.000 0.465 208 I N 2.413 122.925 120.570 -0.097 0.000 2.378 208 I HA 0.423 4.593 4.170 0.000 0.000 0.291 208 I C -1.325 174.856 176.117 0.107 0.000 0.992 208 I CA -0.375 60.870 61.300 -0.091 0.000 1.154 208 I CB 1.458 39.432 38.000 -0.043 0.000 1.315 208 I HN 0.597 nan 8.210 nan 0.000 0.448 209 F N 4.561 124.500 119.950 -0.018 0.000 2.368 209 F HA 0.427 4.954 4.527 0.000 0.000 0.362 209 F C 0.870 176.673 175.800 0.005 0.000 1.137 209 F CA -1.445 56.557 58.000 0.003 0.000 1.161 209 F CB 0.717 39.728 39.000 0.018 0.000 1.265 209 F HN 0.455 nan 8.300 nan 0.000 0.530 210 A N 3.150 126.082 122.820 0.188 0.000 2.310 210 A HA 0.499 4.819 4.320 0.000 0.000 0.300 210 A C 0.511 178.164 177.584 0.115 0.000 1.269 210 A CA -0.351 51.754 52.037 0.113 0.000 0.909 210 A CB -0.103 18.943 19.000 0.077 0.000 1.144 210 A HN 0.597 nan 8.150 nan 0.000 0.540 211 S N 1.459 117.235 115.700 0.127 0.000 2.579 211 S HA 0.320 4.790 4.470 0.000 0.000 0.275 211 S C 0.248 174.985 174.600 0.228 0.000 1.345 211 S CA 0.031 58.324 58.200 0.155 0.000 1.031 211 S CB -0.152 63.128 63.200 0.133 0.000 0.892 211 S HN 1.203 nan 8.310 nan 0.000 0.529 212 F N 0.939 120.898 119.950 0.015 0.000 2.943 212 F HA -0.165 4.362 4.527 0.000 0.000 0.258 212 F C -0.409 175.394 175.800 0.004 0.000 0.995 212 F CA -0.284 57.719 58.000 0.006 0.000 0.896 212 F CB -1.159 37.839 39.000 -0.003 0.000 0.821 212 F HN 0.424 nan 8.300 nan 0.000 0.828 213 I N 4.002 124.559 120.570 -0.021 0.000 2.347 213 I HA 0.040 4.210 4.170 0.000 0.000 0.294 213 I C 1.552 177.578 176.117 -0.152 0.000 1.090 213 I CA -0.094 61.164 61.300 -0.070 0.000 1.314 213 I CB 0.773 38.761 38.000 -0.021 0.000 1.423 213 I HN 0.251 nan 8.210 nan 0.000 0.503 214 R N 4.259 124.626 120.500 -0.223 0.000 2.115 214 R HA -0.015 4.325 4.340 0.000 0.000 0.226 214 R C 0.687 176.924 176.300 -0.106 0.000 1.100 214 R CA 0.467 56.447 56.100 -0.199 0.000 0.980 214 R CB -0.478 29.679 30.300 -0.238 0.000 0.875 214 R HN 0.657 nan 8.270 nan 0.000 0.445 215 S N -2.238 113.417 115.700 -0.076 0.000 2.596 215 S HA 0.618 5.088 4.470 0.000 0.000 0.270 215 S C 0.426 175.007 174.600 -0.032 0.000 1.155 215 S CA -0.346 57.825 58.200 -0.048 0.000 0.827 215 S CB 1.764 64.940 63.200 -0.039 0.000 1.130 215 S HN 0.060 nan 8.310 nan 0.000 0.467 216 A N 0.806 123.611 122.820 -0.024 0.000 1.933 216 A HA -0.029 4.291 4.320 0.000 0.000 0.218 216 A C 1.948 179.525 177.584 -0.012 0.000 1.175 216 A CA 1.837 53.864 52.037 -0.017 0.000 0.628 216 A CB -1.139 17.852 19.000 -0.016 0.000 0.814 216 A HN 1.007 nan 8.150 nan 0.000 0.444 217 E N -0.424 119.769 120.200 -0.012 0.000 2.110 217 E HA -0.278 4.072 4.350 0.000 0.000 0.193 217 E C 2.133 178.730 176.600 -0.005 0.000 0.988 217 E CA 1.352 57.748 56.400 -0.007 0.000 0.804 217 E CB -0.223 29.473 29.700 -0.007 0.000 0.745 217 E HN 0.754 nan 8.360 nan 0.000 0.458 218 Q N 0.171 119.965 119.800 -0.010 0.000 2.124 218 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 218 Q C 2.229 178.229 176.000 0.000 0.000 0.977 218 Q CA 1.731 57.530 55.803 -0.006 0.000 0.850 218 Q CB 0.173 28.900 28.738 -0.018 0.000 0.901 218 Q HN 0.287 nan 8.270 nan 0.000 0.429 219 V N 0.148 120.061 119.914 -0.002 0.000 2.343 219 V HA -0.209 3.911 4.120 0.000 0.000 0.247 219 V C 2.316 178.412 176.094 0.004 0.000 1.051 219 V CA 1.860 64.162 62.300 0.003 0.000 1.036 219 V CB -1.284 30.540 31.823 0.001 0.000 0.654 219 V HN 0.575 nan 8.190 nan 0.000 0.451 220 G N -0.191 108.610 108.800 0.002 0.000 2.422 220 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 220 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 220 G C 1.226 176.129 174.900 0.005 0.000 1.146 220 G CA 1.007 46.108 45.100 0.003 0.000 0.769 220 G HN 0.502 nan 8.290 nan 0.000 0.547 221 D N 0.258 120.662 120.400 0.006 0.000 2.144 221 D HA -0.084 4.556 4.640 0.000 0.000 0.199 221 D C 2.756 179.062 176.300 0.011 0.000 0.984 221 D CA 0.644 54.650 54.000 0.010 0.000 0.834 221 D CB -0.335 40.473 40.800 0.012 0.000 0.955 221 D HN 0.222 nan 8.370 nan 0.000 0.465 222 V N 0.910 120.830 119.914 0.010 0.000 2.343 222 V HA -0.223 3.897 4.120 0.000 0.000 0.247 222 V C 2.480 178.577 176.094 0.005 0.000 1.051 222 V CA 1.368 63.673 62.300 0.009 0.000 1.036 222 V CB -0.390 31.441 31.823 0.012 0.000 0.654 222 V HN 0.039 nan 8.190 nan 0.000 0.451 223 R N 0.994 121.497 120.500 0.005 0.000 2.096 223 R HA -0.159 4.181 4.340 0.000 0.000 0.235 223 R C 2.233 178.534 176.300 0.002 0.000 1.127 223 R CA 1.932 58.033 56.100 0.003 0.000 0.968 223 R CB -0.504 29.798 30.300 0.004 0.000 0.861 223 R HN 0.533 nan 8.270 nan 0.000 0.440 224 K N -0.801 119.602 120.400 0.005 0.000 2.103 224 K HA 0.028 4.348 4.320 0.000 0.000 0.204 224 K C 1.812 178.416 176.600 0.007 0.000 1.052 224 K CA 1.116 57.406 56.287 0.006 0.000 0.945 224 K CB -0.156 32.349 32.500 0.008 0.000 0.722 224 K HN 0.212 nan 8.250 nan 0.000 0.443 225 A N 1.252 124.077 122.820 0.008 0.000 1.972 225 A HA -0.094 4.226 4.320 0.000 0.000 0.219 225 A C 2.037 179.624 177.584 0.005 0.000 1.169 225 A CA 1.093 53.136 52.037 0.010 0.000 0.635 225 A CB -0.531 18.477 19.000 0.013 0.000 0.810 225 A HN 0.314 nan 8.150 nan 0.000 0.446 226 L N -1.333 119.889 121.223 -0.002 0.000 2.093 226 L HA 0.090 4.430 4.340 0.000 0.000 0.208 226 L C 1.651 178.517 176.870 -0.007 0.000 1.085 226 L CA 0.692 55.526 54.840 -0.010 0.000 0.755 226 L CB -1.012 41.037 42.059 -0.015 0.000 0.904 226 L HN 0.690 nan 8.230 nan 0.000 0.435 227 G N -0.824 107.975 108.800 -0.002 0.000 2.681 227 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 227 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 227 G C -2.135 172.764 174.900 -0.002 0.000 1.353 227 G CA -0.246 44.854 45.100 -0.000 0.000 0.872 227 G HN 0.050 nan 8.290 nan 0.000 0.557 228 P HA 0.024 nan 4.420 nan 0.000 0.216 228 P C 1.842 179.139 177.300 -0.005 0.000 1.153 228 P CA 1.667 64.766 63.100 -0.001 0.000 0.848 228 P CB 0.026 31.726 31.700 0.001 0.000 0.787 229 K N -0.771 119.625 120.400 -0.007 0.000 2.209 229 K HA 0.004 4.324 4.320 0.000 0.000 0.204 229 K C 1.894 178.483 176.600 -0.019 0.000 1.048 229 K CA 1.492 57.771 56.287 -0.013 0.000 0.940 229 K CB -0.817 31.674 32.500 -0.016 0.000 0.729 229 K HN 0.211 nan 8.250 nan 0.000 0.451 230 G N 1.580 110.370 108.800 -0.018 0.000 3.337 230 G HA2 -0.075 3.885 3.960 0.000 0.000 0.246 230 G HA3 -0.075 3.885 3.960 0.000 0.000 0.246 230 G C 1.282 176.172 174.900 -0.017 0.000 1.131 230 G CA -0.375 44.711 45.100 -0.023 0.000 0.773 230 G HN 0.288 nan 8.290 nan 0.000 0.544 231 R N 0.018 120.512 120.500 -0.010 0.000 2.152 231 R HA 0.000 4.340 4.340 0.000 0.000 0.232 231 R C 0.489 176.787 176.300 -0.003 0.000 1.117 231 R CA 1.382 57.479 56.100 -0.005 0.000 0.981 231 R CB -0.130 30.170 30.300 -0.001 0.000 0.870 231 R HN 0.026 nan 8.270 nan 0.000 0.451 232 D N 0.876 121.273 120.400 -0.006 0.000 2.340 232 D HA 0.203 4.843 4.640 0.000 0.000 0.217 232 D C 0.228 176.523 176.300 -0.008 0.000 1.081 232 D CA 0.108 54.106 54.000 -0.003 0.000 0.842 232 D CB 0.225 41.025 40.800 -0.001 0.000 0.934 232 D HN 0.255 nan 8.370 nan 0.000 0.511 233 I N 1.121 121.682 120.570 -0.015 0.000 2.441 233 I HA 0.102 4.272 4.170 0.000 0.000 0.287 233 I C 0.752 176.864 176.117 -0.008 0.000 1.049 233 I CA -0.337 60.950 61.300 -0.022 0.000 1.381 233 I CB 0.943 38.920 38.000 -0.039 0.000 1.409 233 I HN -0.360 nan 8.210 nan 0.000 0.523 234 M N 6.660 126.260 119.600 -0.000 0.000 2.200 234 M HA 0.325 4.805 4.480 0.000 0.000 0.355 234 M C -0.468 175.851 176.300 0.032 0.000 1.283 234 M CA 0.203 55.516 55.300 0.021 0.000 1.124 234 M CB 0.588 33.211 32.600 0.037 0.000 1.625 234 M HN 0.392 nan 8.290 nan 0.000 0.463 235 I N 4.889 125.482 120.570 0.038 0.000 2.306 235 I HA 0.273 4.443 4.170 0.000 0.000 0.288 235 I C -0.499 175.664 176.117 0.077 0.000 1.036 235 I CA -0.594 60.737 61.300 0.053 0.000 1.221 235 I CB 0.616 38.635 38.000 0.032 0.000 1.385 235 I HN 0.463 nan 8.210 nan 0.000 0.472 236 I N 5.765 126.417 120.570 0.137 0.000 2.315 236 I HA 0.184 4.354 4.170 0.000 0.000 0.291 236 I C 0.022 176.191 176.117 0.087 0.000 1.006 236 I CA -0.444 60.932 61.300 0.127 0.000 1.265 236 I CB 1.040 39.173 38.000 0.222 0.000 1.387 236 I HN 0.538 nan 8.210 nan 0.000 0.475 237 C N 6.696 126.016 119.300 0.032 0.000 2.265 237 C HA 0.305 4.765 4.460 0.000 0.000 0.332 237 C C 0.802 175.789 174.990 -0.005 0.000 1.248 237 C CA -1.060 57.971 59.018 0.021 0.000 1.727 237 C CB -0.470 27.276 27.740 0.010 0.000 2.348 237 C HN 0.615 nan 8.230 nan 0.000 0.519 238 K N 3.542 123.947 120.400 0.009 0.000 2.339 238 K HA 0.392 4.712 4.320 0.000 0.000 0.286 238 K C -0.296 176.316 176.600 0.019 0.000 1.050 238 K CA 0.002 56.289 56.287 0.000 0.000 0.956 238 K CB 0.506 33.023 32.500 0.029 0.000 0.990 238 K HN 0.516 nan 8.250 nan 0.000 0.475 239 I N 4.038 124.611 120.570 0.005 0.000 2.306 239 I HA 0.082 4.252 4.170 0.000 0.000 0.288 239 I C 0.680 176.819 176.117 0.037 0.000 1.036 239 I CA 0.129 61.433 61.300 0.008 0.000 1.221 239 I CB 0.752 38.745 38.000 -0.013 0.000 1.385 239 I HN 0.793 nan 8.210 nan 0.000 0.472 240 E N 4.021 124.269 120.200 0.081 0.000 2.606 240 E HA 0.073 4.423 4.350 0.000 0.000 0.224 240 E C -0.145 176.552 176.600 0.161 0.000 0.930 240 E CA -0.118 56.362 56.400 0.134 0.000 1.125 240 E CB 0.678 30.500 29.700 0.205 0.000 1.123 240 E HN 0.718 nan 8.360 nan 0.000 0.522 241 N N -0.803 117.966 118.700 0.115 0.000 3.038 241 N HA 0.073 4.813 4.740 0.000 0.000 0.307 241 N C 0.449 176.000 175.510 0.068 0.000 1.441 241 N CA -0.643 52.477 53.050 0.116 0.000 0.772 241 N CB 0.433 39.002 38.487 0.136 0.000 1.651 241 N HN -0.178 nan 8.380 nan 0.000 0.593 242 H N -0.803 118.265 119.070 -0.002 0.000 2.321 242 H HA 0.024 4.580 4.556 0.000 0.000 0.300 242 H C 1.487 176.793 175.328 -0.036 0.000 1.087 242 H CA 2.142 58.182 56.048 -0.013 0.000 1.319 242 H CB 0.271 30.029 29.762 -0.007 0.000 1.379 242 H HN 0.610 nan 8.280 nan 0.000 0.501 243 Q N -0.835 119.010 119.800 0.076 0.000 2.084 243 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 243 Q C 2.512 178.470 176.000 -0.068 0.000 0.978 243 Q CA 1.102 56.903 55.803 -0.004 0.000 0.844 243 Q CB -0.190 28.519 28.738 -0.048 0.000 0.898 243 Q HN 0.655 nan 8.270 nan 0.000 0.426 244 G N -0.119 108.627 108.800 -0.090 0.000 2.418 244 G HA2 -0.216 3.744 3.960 0.000 0.000 0.217 244 G HA3 -0.216 3.744 3.960 0.000 0.000 0.217 244 G C 1.456 176.310 174.900 -0.076 0.000 1.158 244 G CA 0.897 45.947 45.100 -0.084 0.000 0.771 244 G HN 0.228 nan 8.290 nan 0.000 0.545 245 V N 0.725 120.582 119.914 -0.094 0.000 2.343 245 V HA -0.243 3.877 4.120 0.000 0.000 0.247 245 V C 2.770 178.793 176.094 -0.118 0.000 1.051 245 V CA 2.242 64.477 62.300 -0.108 0.000 1.036 245 V CB -0.476 31.259 31.823 -0.147 0.000 0.654 245 V HN 0.533 nan 8.190 nan 0.000 0.451 246 Q N 0.305 120.017 119.800 -0.146 0.000 2.124 246 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 246 Q C 1.255 177.216 176.000 -0.065 0.000 0.977 246 Q CA 1.571 57.307 55.803 -0.112 0.000 0.850 246 Q CB -0.066 28.614 28.738 -0.095 0.000 0.901 246 Q HN 0.598 nan 8.270 nan 0.000 0.429 247 N N 0.765 119.430 118.700 -0.058 0.000 2.295 247 N HA 0.019 4.759 4.740 0.000 0.000 0.221 247 N C 1.032 176.518 175.510 -0.040 0.000 1.129 247 N CA 0.008 53.032 53.050 -0.043 0.000 0.836 247 N CB 0.348 38.810 38.487 -0.041 0.000 1.040 247 N HN 0.273 nan 8.380 nan 0.000 0.494 248 I N 1.259 121.803 120.570 -0.043 0.000 2.286 248 I HA -0.230 3.940 4.170 0.000 0.000 0.248 248 I C 1.401 177.500 176.117 -0.028 0.000 1.115 248 I CA 1.610 62.888 61.300 -0.037 0.000 1.392 248 I CB 0.048 38.025 38.000 -0.038 0.000 1.065 248 I HN 0.011 nan 8.210 nan 0.000 0.418 249 D N -0.082 120.302 120.400 -0.027 0.000 2.097 249 D HA -0.167 4.473 4.640 0.000 0.000 0.195 249 D C 2.450 178.737 176.300 -0.021 0.000 0.989 249 D CA 1.841 55.828 54.000 -0.023 0.000 0.827 249 D CB -0.439 40.347 40.800 -0.022 0.000 0.966 249 D HN 0.515 nan 8.370 nan 0.000 0.456 250 S N 0.564 116.250 115.700 -0.022 0.000 2.382 250 S HA -0.108 4.362 4.470 0.000 0.000 0.228 250 S C 2.296 176.884 174.600 -0.019 0.000 1.027 250 S CA 0.524 58.712 58.200 -0.020 0.000 0.991 250 S CB -0.659 62.528 63.200 -0.020 0.000 0.823 250 S HN 0.231 nan 8.310 nan 0.000 0.469 251 I N 1.320 121.877 120.570 -0.022 0.000 2.226 251 I HA -0.107 4.063 4.170 0.000 0.000 0.245 251 I C 2.454 178.563 176.117 -0.014 0.000 1.100 251 I CA 1.260 62.548 61.300 -0.019 0.000 1.374 251 I CB -0.367 37.617 38.000 -0.025 0.000 1.057 251 I HN 0.278 nan 8.210 nan 0.000 0.413 252 I N 0.237 120.798 120.570 -0.015 0.000 2.226 252 I HA -0.259 3.912 4.170 0.000 0.000 0.245 252 I C 2.640 178.751 176.117 -0.009 0.000 1.100 252 I CA 1.116 62.409 61.300 -0.011 0.000 1.374 252 I CB -0.317 37.675 38.000 -0.013 0.000 1.057 252 I HN 0.244 nan 8.210 nan 0.000 0.413 253 E N 0.744 120.937 120.200 -0.011 0.000 2.038 253 E HA -0.237 4.113 4.350 0.000 0.000 0.195 253 E C 2.082 178.677 176.600 -0.007 0.000 1.000 253 E CA 1.380 57.773 56.400 -0.011 0.000 0.803 253 E CB -0.141 29.551 29.700 -0.014 0.000 0.750 253 E HN 0.363 nan 8.360 nan 0.000 0.448 254 E N 0.850 121.045 120.200 -0.007 0.000 2.106 254 E HA -0.068 4.282 4.350 0.000 0.000 0.192 254 E C 1.334 177.935 176.600 0.002 0.000 0.984 254 E CA 0.427 56.825 56.400 -0.003 0.000 0.806 254 E CB -0.447 29.250 29.700 -0.005 0.000 0.750 254 E HN 0.200 nan 8.360 nan 0.000 0.458 255 S N 0.476 116.178 115.700 0.003 0.000 2.634 255 S HA 0.097 4.567 4.470 0.000 0.000 0.261 255 S C 0.612 175.219 174.600 0.013 0.000 1.271 255 S CA -0.473 57.733 58.200 0.009 0.000 0.985 255 S CB 1.071 64.276 63.200 0.009 0.000 0.968 255 S HN -0.089 nan 8.310 nan 0.000 0.568 256 D N 0.218 120.631 120.400 0.021 0.000 2.369 256 D HA 0.329 4.969 4.640 0.000 0.000 0.211 256 D C 0.758 177.074 176.300 0.026 0.000 1.077 256 D CA 0.679 54.693 54.000 0.025 0.000 0.842 256 D CB 0.595 41.414 40.800 0.032 0.000 0.947 256 D HN 0.785 nan 8.370 nan 0.000 0.509 257 G N 0.263 109.077 108.800 0.023 0.000 2.316 257 G HA2 0.346 4.306 3.960 0.000 0.000 0.296 257 G HA3 0.346 4.306 3.960 0.000 0.000 0.296 257 G C -1.949 172.952 174.900 0.001 0.000 1.399 257 G CA -0.686 44.423 45.100 0.014 0.000 0.833 257 G HN -0.071 nan 8.290 nan 0.000 0.565 258 I N 0.558 121.117 120.570 -0.019 0.000 2.647 258 I HA 0.559 4.729 4.170 0.000 0.000 0.295 258 I C -0.267 175.804 176.117 -0.077 0.000 1.078 258 I CA -0.753 60.525 61.300 -0.037 0.000 1.048 258 I CB 2.006 39.990 38.000 -0.027 0.000 1.239 258 I HN 0.605 nan 8.210 nan 0.000 0.421 259 M N 5.214 124.753 119.600 -0.102 0.000 2.294 259 M HA 0.421 4.901 4.480 0.000 0.000 0.335 259 M C -1.187 175.068 176.300 -0.075 0.000 1.079 259 M CA -0.790 54.429 55.300 -0.136 0.000 0.982 259 M CB 1.761 34.215 32.600 -0.243 0.000 1.651 259 M HN 0.244 nan 8.290 nan 0.000 0.437 260 V N 4.895 124.773 119.914 -0.059 0.000 2.313 260 V HA 0.251 4.371 4.120 0.000 0.000 0.252 260 V C 0.531 176.611 176.094 -0.024 0.000 1.112 260 V CA -0.463 61.818 62.300 -0.030 0.000 0.984 260 V CB 0.004 31.815 31.823 -0.019 0.000 1.157 260 V HN 0.870 nan 8.190 nan 0.000 0.493 261 A N 5.441 128.254 122.820 -0.011 0.000 2.922 261 A HA 0.332 4.652 4.320 0.000 0.000 0.298 261 A C 1.475 179.073 177.584 0.023 0.000 1.588 261 A CA -0.329 51.710 52.037 0.004 0.000 1.288 261 A CB -0.305 18.708 19.000 0.022 0.000 1.130 261 A HN 0.837 nan 8.150 nan 0.000 0.557 262 R N 1.557 122.067 120.500 0.016 0.000 2.092 262 R HA -0.115 4.225 4.340 0.000 0.000 0.231 262 R C 2.299 178.619 176.300 0.034 0.000 1.119 262 R CA 1.438 57.552 56.100 0.023 0.000 0.970 262 R CB -0.095 30.215 30.300 0.016 0.000 0.864 262 R HN 0.690 nan 8.270 nan 0.000 0.440 263 G N 1.351 110.173 108.800 0.036 0.000 2.433 263 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 263 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 263 G C 0.974 175.904 174.900 0.050 0.000 1.186 263 G CA 0.953 46.078 45.100 0.042 0.000 0.779 263 G HN 0.218 nan 8.290 nan 0.000 0.543 264 D N 0.240 120.673 120.400 0.056 0.000 2.117 264 D HA -0.060 4.580 4.640 0.000 0.000 0.197 264 D C 2.477 178.830 176.300 0.087 0.000 0.987 264 D CA 0.352 54.392 54.000 0.068 0.000 0.829 264 D CB -0.090 40.751 40.800 0.069 0.000 0.961 264 D HN 0.202 nan 8.370 nan 0.000 0.460 265 L N 0.950 122.220 121.223 0.079 0.000 2.083 265 L HA -0.111 4.229 4.340 0.000 0.000 0.209 265 L C 2.416 179.330 176.870 0.073 0.000 1.083 265 L CA 1.396 56.282 54.840 0.076 0.000 0.752 265 L CB -0.544 41.547 42.059 0.053 0.000 0.899 265 L HN 0.048 nan 8.230 nan 0.000 0.433 266 G N -0.868 107.970 108.800 0.063 0.000 2.422 266 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 266 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 266 G C 1.488 176.435 174.900 0.077 0.000 1.146 266 G CA 1.019 46.154 45.100 0.059 0.000 0.769 266 G HN 0.336 nan 8.290 nan 0.000 0.547 267 V N 0.617 120.589 119.914 0.096 0.000 2.323 267 V HA -0.083 4.037 4.120 0.000 0.000 0.244 267 V C 2.638 178.837 176.094 0.175 0.000 1.041 267 V CA 1.711 64.100 62.300 0.149 0.000 1.025 267 V CB -0.502 31.417 31.823 0.160 0.000 0.656 267 V HN 0.255 nan 8.190 nan 0.000 0.451 268 E N -0.080 120.200 120.200 0.133 0.000 2.110 268 E HA -0.007 4.343 4.350 0.000 0.000 0.193 268 E C 0.442 177.113 176.600 0.118 0.000 0.988 268 E CA 0.949 57.420 56.400 0.118 0.000 0.804 268 E CB 0.095 29.880 29.700 0.140 0.000 0.745 268 E HN 0.471 nan 8.360 nan 0.000 0.458 269 I N 0.485 121.125 120.570 0.115 0.000 2.689 269 I HA 0.205 4.375 4.170 0.000 0.000 0.299 269 I C -2.508 173.664 176.117 0.091 0.000 1.059 269 I CA -2.825 58.542 61.300 0.112 0.000 1.055 269 I CB 2.254 40.309 38.000 0.093 0.000 1.243 269 I HN -0.268 nan 8.210 nan 0.000 0.425 270 P HA 0.147 nan 4.420 nan 0.000 0.271 270 P C -0.099 177.229 177.300 0.047 0.000 1.216 270 P CA -0.173 62.964 63.100 0.062 0.000 0.776 270 P CB 0.885 32.616 31.700 0.052 0.000 0.881 271 A N 3.945 126.788 122.820 0.038 0.000 1.902 271 A HA -0.191 4.129 4.320 0.000 0.000 0.217 271 A C 1.838 179.435 177.584 0.023 0.000 1.181 271 A CA 1.462 53.517 52.037 0.029 0.000 0.623 271 A CB -1.065 17.947 19.000 0.021 0.000 0.818 271 A HN 0.667 nan 8.150 nan 0.000 0.443 272 E N 0.483 120.694 120.200 0.019 0.000 2.333 272 E HA -0.211 4.139 4.350 0.000 0.000 0.198 272 E C 1.513 178.123 176.600 0.016 0.000 1.007 272 E CA 1.515 57.925 56.400 0.015 0.000 0.845 272 E CB -0.266 29.442 29.700 0.012 0.000 0.766 272 E HN 0.608 nan 8.360 nan 0.000 0.507 273 K N 0.452 120.865 120.400 0.021 0.000 2.243 273 K HA 0.053 4.373 4.320 0.000 0.000 0.201 273 K C 2.096 178.705 176.600 0.014 0.000 1.051 273 K CA 0.594 56.892 56.287 0.018 0.000 0.970 273 K CB 0.227 32.742 32.500 0.025 0.000 0.755 273 K HN -0.059 nan 8.250 nan 0.000 0.465 274 V N 0.797 120.723 119.914 0.019 0.000 2.453 274 V HA -0.259 3.861 4.120 0.000 0.000 0.252 274 V C 2.051 178.151 176.094 0.011 0.000 1.068 274 V CA 1.513 63.822 62.300 0.016 0.000 1.070 274 V CB -0.442 31.394 31.823 0.021 0.000 0.664 274 V HN 0.091 nan 8.190 nan 0.000 0.461 275 V N -0.300 119.622 119.914 0.012 0.000 2.295 275 V HA -0.221 3.899 4.120 0.000 0.000 0.246 275 V C 2.402 178.501 176.094 0.008 0.000 1.049 275 V CA 1.974 64.281 62.300 0.012 0.000 1.024 275 V CB -0.499 31.331 31.823 0.013 0.000 0.648 275 V HN 0.436 nan 8.190 nan 0.000 0.447 276 V N 0.441 120.358 119.914 0.004 0.000 2.343 276 V HA -0.240 3.880 4.120 0.000 0.000 0.247 276 V C 2.722 178.813 176.094 -0.006 0.000 1.051 276 V CA 1.952 64.251 62.300 -0.002 0.000 1.036 276 V CB -1.231 30.589 31.823 -0.004 0.000 0.654 276 V HN 0.551 nan 8.190 nan 0.000 0.451 277 A N -0.793 122.023 122.820 -0.007 0.000 1.933 277 A HA -0.308 4.012 4.320 0.000 0.000 0.218 277 A C 2.264 179.844 177.584 -0.007 0.000 1.175 277 A CA 2.131 54.160 52.037 -0.012 0.000 0.628 277 A CB -0.527 18.465 19.000 -0.014 0.000 0.814 277 A HN 0.599 nan 8.150 nan 0.000 0.444 278 Q N -0.270 119.530 119.800 0.001 0.000 2.050 278 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 278 Q C 2.024 178.029 176.000 0.009 0.000 0.980 278 Q CA 1.923 57.729 55.803 0.005 0.000 0.840 278 Q CB -0.120 28.625 28.738 0.011 0.000 0.898 278 Q HN 0.684 nan 8.270 nan 0.000 0.424 279 K N -0.014 120.391 120.400 0.008 0.000 2.026 279 K HA -0.137 4.183 4.320 0.000 0.000 0.208 279 K C 2.058 178.659 176.600 0.001 0.000 1.048 279 K CA 1.468 57.759 56.287 0.007 0.000 0.929 279 K CB -0.121 32.380 32.500 0.002 0.000 0.713 279 K HN 0.245 nan 8.250 nan 0.000 0.439 280 I N 0.652 121.218 120.570 -0.006 0.000 2.202 280 I HA -0.275 3.895 4.170 0.000 0.000 0.242 280 I C 1.944 178.057 176.117 -0.007 0.000 1.091 280 I CA 0.933 62.227 61.300 -0.010 0.000 1.368 280 I CB -0.148 37.842 38.000 -0.017 0.000 1.058 280 I HN 0.038 nan 8.210 nan 0.000 0.410 281 L N 0.149 121.367 121.223 -0.007 0.000 2.093 281 L HA -0.158 4.182 4.340 0.000 0.000 0.208 281 L C 2.315 179.186 176.870 0.002 0.000 1.085 281 L CA 1.762 56.597 54.840 -0.008 0.000 0.755 281 L CB -0.578 41.474 42.059 -0.013 0.000 0.904 281 L HN 0.174 nan 8.230 nan 0.000 0.435 282 I N -1.599 118.978 120.570 0.012 0.000 2.252 282 I HA -0.290 3.880 4.170 0.000 0.000 0.245 282 I C 2.413 178.556 176.117 0.042 0.000 1.102 282 I CA 1.093 62.410 61.300 0.029 0.000 1.385 282 I CB -0.287 37.739 38.000 0.043 0.000 1.064 282 I HN 0.177 nan 8.210 nan 0.000 0.414 283 S N 0.523 116.243 115.700 0.034 0.000 2.368 283 S HA -0.172 4.298 4.470 0.000 0.000 0.225 283 S C 1.963 176.576 174.600 0.023 0.000 1.030 283 S CA 1.275 59.496 58.200 0.034 0.000 0.999 283 S CB -0.137 63.067 63.200 0.007 0.000 0.844 283 S HN 0.346 nan 8.310 nan 0.000 0.459 284 K N 0.215 120.620 120.400 0.008 0.000 2.097 284 K HA -0.050 4.270 4.320 0.000 0.000 0.206 284 K C 2.303 178.904 176.600 0.001 0.000 1.049 284 K CA 1.228 57.515 56.287 0.000 0.000 0.933 284 K CB -0.313 32.183 32.500 -0.008 0.000 0.717 284 K HN 0.354 nan 8.250 nan 0.000 0.442 285 C N 0.878 120.180 119.300 0.004 0.000 2.446 285 C HA -0.068 4.392 4.460 0.000 0.000 0.277 285 C C 2.181 177.172 174.990 0.002 0.000 1.275 285 C CA 0.780 59.799 59.018 0.002 0.000 1.727 285 C CB -1.208 26.533 27.740 0.001 0.000 2.010 285 C HN 0.544 nan 8.230 nan 0.000 0.486 286 N N 0.518 119.230 118.700 0.021 0.000 2.120 286 N HA -0.126 4.614 4.740 0.000 0.000 0.188 286 N C 1.573 177.075 175.510 -0.013 0.000 1.024 286 N CA 1.202 54.265 53.050 0.021 0.000 0.852 286 N CB -0.128 38.431 38.487 0.120 0.000 1.003 286 N HN 0.280 nan 8.380 nan 0.000 0.424 287 V N 1.268 121.182 119.914 0.000 0.000 2.358 287 V HA -0.166 3.954 4.120 0.000 0.000 0.246 287 V C 2.174 178.251 176.094 -0.029 0.000 1.047 287 V CA 1.780 64.069 62.300 -0.018 0.000 1.035 287 V CB -0.677 31.144 31.823 -0.004 0.000 0.658 287 V HN 0.361 nan 8.190 nan 0.000 0.452 288 A N -0.413 122.396 122.820 -0.019 0.000 2.168 288 A HA 0.280 4.600 4.320 0.000 0.000 0.215 288 A C 1.925 179.497 177.584 -0.020 0.000 1.152 288 A CA 1.007 53.035 52.037 -0.015 0.000 0.716 288 A CB -0.769 18.225 19.000 -0.009 0.000 0.794 288 A HN 1.285 nan 8.150 nan 0.000 0.465 289 G N -0.464 108.312 108.800 -0.040 0.000 2.273 289 G HA2 -0.264 3.696 3.960 0.000 0.000 0.280 289 G HA3 -0.264 3.696 3.960 0.000 0.000 0.280 289 G C -0.044 174.846 174.900 -0.016 0.000 1.047 289 G CA 0.785 45.860 45.100 -0.041 0.000 0.869 289 G HN 0.626 nan 8.290 nan 0.000 0.502 290 K N 0.328 120.721 120.400 -0.012 0.000 2.375 290 K HA 0.524 4.844 4.320 0.000 0.000 0.249 290 K C -2.560 174.039 176.600 -0.001 0.000 0.942 290 K CA -2.252 54.034 56.287 -0.001 0.000 0.806 290 K CB 2.749 35.250 32.500 0.002 0.000 1.227 290 K HN -0.034 nan 8.250 nan 0.000 0.430 291 P HA 0.012 nan 4.420 nan 0.000 0.268 291 P C -0.911 176.388 177.300 -0.002 0.000 1.204 291 P CA -0.256 62.848 63.100 0.007 0.000 0.768 291 P CB 0.865 32.579 31.700 0.023 0.000 0.842 292 V N 4.979 124.890 119.914 -0.007 0.000 2.709 292 V HA 0.512 4.632 4.120 0.000 0.000 0.308 292 V C -0.717 175.361 176.094 -0.027 0.000 1.062 292 V CA -0.958 61.332 62.300 -0.017 0.000 0.901 292 V CB 1.579 33.399 31.823 -0.005 0.000 1.003 292 V HN 0.295 nan 8.190 nan 0.000 0.425 293 I N 6.191 126.727 120.570 -0.056 0.000 2.433 293 I HA 0.461 4.631 4.170 0.000 0.000 0.292 293 I C -0.320 175.760 176.117 -0.061 0.000 1.001 293 I CA -0.389 60.868 61.300 -0.071 0.000 1.119 293 I CB 1.713 39.625 38.000 -0.147 0.000 1.289 293 I HN 0.622 nan 8.210 nan 0.000 0.438 294 C N 6.318 125.595 119.300 -0.038 0.000 2.285 294 C HA 0.864 5.324 4.460 0.000 0.000 0.335 294 C C 0.394 175.368 174.990 -0.028 0.000 1.267 294 C CA -0.122 58.880 59.018 -0.027 0.000 1.762 294 C CB -0.641 27.092 27.740 -0.011 0.000 2.365 294 C HN 0.859 nan 8.230 nan 0.000 0.527 295 A N 4.817 127.621 122.820 -0.027 0.000 2.401 295 A HA 0.920 5.240 4.320 0.000 0.000 0.310 295 A C -0.171 177.412 177.584 -0.002 0.000 1.075 295 A CA -0.141 51.884 52.037 -0.019 0.000 0.746 295 A CB 1.033 20.011 19.000 -0.036 0.000 1.277 295 A HN 1.335 nan 8.150 nan 0.000 0.425 296 T N 1.339 115.897 114.554 0.007 0.000 0.554 296 T HA -0.086 4.264 4.350 0.000 0.000 0.772 296 T C 0.104 174.811 174.700 0.012 0.000 0.992 296 T CA 0.488 62.597 62.100 0.015 0.000 4.069 296 T CB -1.132 67.749 68.868 0.022 0.000 2.299 296 T HN 1.487 nan 8.240 nan 0.000 0.397 297 Q N 0.094 119.900 119.800 0.011 0.000 2.452 297 Q HA -0.271 4.069 4.340 0.000 0.000 0.248 297 Q C 1.555 177.554 176.000 -0.001 0.000 0.874 297 Q CA 1.516 57.323 55.803 0.007 0.000 1.208 297 Q CB -1.077 27.670 28.738 0.015 0.000 1.569 297 Q HN 0.817 nan 8.270 nan 0.000 0.579 298 M N -0.490 119.108 119.600 -0.004 0.000 2.117 298 M HA -0.116 4.364 4.480 0.000 0.000 0.262 298 M C 1.064 177.352 176.300 -0.019 0.000 1.065 298 M CA 1.519 56.814 55.300 -0.008 0.000 1.114 298 M CB 0.168 32.764 32.600 -0.006 0.000 1.361 298 M HN 0.235 nan 8.290 nan 0.000 0.408 299 L N -0.390 120.817 121.223 -0.028 0.000 2.913 299 L HA 0.158 4.498 4.340 0.000 0.000 0.283 299 L C 1.029 177.860 176.870 -0.065 0.000 1.336 299 L CA -0.332 54.477 54.840 -0.051 0.000 0.815 299 L CB 0.464 42.490 42.059 -0.054 0.000 1.188 299 L HN 0.085 nan 8.230 nan 0.000 0.551 300 E N 0.944 121.117 120.200 -0.045 0.000 2.118 300 E HA -0.229 4.122 4.350 0.000 0.000 0.195 300 E C 2.089 178.636 176.600 -0.088 0.000 0.992 300 E CA 2.005 58.374 56.400 -0.051 0.000 0.804 300 E CB 0.277 29.982 29.700 0.008 0.000 0.741 300 E HN 0.538 nan 8.360 nan 0.000 0.458 301 S N -0.542 115.145 115.700 -0.022 0.000 2.474 301 S HA -0.083 4.387 4.470 0.000 0.000 0.235 301 S C 1.821 176.395 174.600 -0.043 0.000 0.997 301 S CA 0.814 59.049 58.200 0.058 0.000 0.949 301 S CB -0.179 63.064 63.200 0.071 0.000 0.766 301 S HN 0.285 nan 8.310 nan 0.000 0.517 302 M N 1.476 120.999 119.600 -0.128 0.000 2.618 302 M HA 0.052 4.532 4.480 0.000 0.000 0.240 302 M C 1.380 177.604 176.300 -0.127 0.000 1.123 302 M CA 0.514 55.747 55.300 -0.112 0.000 1.060 302 M CB -0.476 32.050 32.600 -0.124 0.000 1.535 302 M HN 0.381 nan 8.290 nan 0.000 0.507 303 T N -0.276 114.033 114.554 -0.408 0.000 2.867 303 T HA -0.141 4.209 4.350 0.000 0.000 0.268 303 T C 0.840 175.211 174.700 -0.547 0.000 1.057 303 T CA 1.407 63.135 62.100 -0.620 0.000 1.136 303 T CB -0.161 68.071 68.868 -1.061 0.000 0.874 303 T HN 0.520 nan 8.240 nan 0.000 0.466 304 Y N 0.039 120.413 120.300 0.123 0.000 2.432 304 Y HA 0.448 4.998 4.550 0.000 0.000 0.252 304 Y C 0.621 176.685 175.900 0.272 0.000 1.097 304 Y CA -1.219 56.971 58.100 0.151 0.000 1.250 304 Y CB -0.113 38.390 38.460 0.072 0.000 1.245 304 Y HN 0.081 nan 8.280 nan 0.000 0.522 305 N N 2.615 121.483 118.700 0.280 0.000 2.292 305 N HA 0.217 4.957 4.740 0.000 0.000 0.303 305 N C -2.261 173.039 175.510 -0.351 0.000 1.140 305 N CA -2.043 51.054 53.050 0.079 0.000 0.788 305 N CB 2.098 40.604 38.487 0.031 0.000 1.361 305 N HN -0.247 nan 8.380 nan 0.000 0.489 306 P HA -0.069 nan 4.420 nan 0.000 0.221 306 P C -0.247 176.820 177.300 -0.388 0.000 1.150 306 P CA 1.256 63.860 63.100 -0.827 0.000 0.800 306 P CB 0.559 31.938 31.700 -0.536 0.000 0.787 307 R N -0.216 120.112 120.500 -0.287 0.000 2.744 307 R HA 0.484 4.824 4.340 0.000 0.000 0.279 307 R C -2.540 173.572 176.300 -0.312 0.000 0.977 307 R CA -2.207 53.710 56.100 -0.305 0.000 0.906 307 R CB 2.062 32.272 30.300 -0.149 0.000 1.197 307 R HN -0.020 nan 8.270 nan 0.000 0.463 308 P HA 0.077 nan 4.420 nan 0.000 0.278 308 P C -0.496 176.703 177.300 -0.168 0.000 1.258 308 P CA -0.453 62.467 63.100 -0.300 0.000 0.811 308 P CB 0.919 32.380 31.700 -0.399 0.000 1.063 309 T N -0.503 113.991 114.554 -0.101 0.000 2.813 309 T HA 0.155 4.505 4.350 0.000 0.000 0.297 309 T C 1.505 176.178 174.700 -0.046 0.000 1.036 309 T CA -0.532 61.535 62.100 -0.056 0.000 1.044 309 T CB 0.434 69.284 68.868 -0.029 0.000 0.993 309 T HN 0.185 nan 8.240 nan 0.000 0.535 310 R N 1.498 121.984 120.500 -0.024 0.000 2.081 310 R HA -0.003 4.337 4.340 0.000 0.000 0.235 310 R C 2.722 179.018 176.300 -0.006 0.000 1.131 310 R CA 1.589 57.683 56.100 -0.010 0.000 0.960 310 R CB -1.854 28.444 30.300 -0.003 0.000 0.856 310 R HN 0.867 nan 8.270 nan 0.000 0.436 311 A N 1.339 124.155 122.820 -0.007 0.000 1.933 311 A HA -0.177 4.143 4.320 0.000 0.000 0.218 311 A C 2.078 179.659 177.584 -0.006 0.000 1.175 311 A CA 1.489 53.525 52.037 -0.001 0.000 0.628 311 A CB -0.319 18.680 19.000 -0.001 0.000 0.814 311 A HN 0.380 nan 8.150 nan 0.000 0.444 312 E N -0.542 119.647 120.200 -0.018 0.000 2.047 312 E HA -0.110 4.240 4.350 0.000 0.000 0.191 312 E C 1.986 178.572 176.600 -0.023 0.000 0.987 312 E CA 1.247 57.631 56.400 -0.026 0.000 0.799 312 E CB -0.236 29.435 29.700 -0.049 0.000 0.752 312 E HN 0.366 nan 8.360 nan 0.000 0.449 313 V N 0.913 120.814 119.914 -0.022 0.000 2.343 313 V HA -0.280 3.840 4.120 0.000 0.000 0.247 313 V C 2.458 178.553 176.094 0.002 0.000 1.051 313 V CA 1.971 64.270 62.300 -0.000 0.000 1.036 313 V CB -0.532 31.302 31.823 0.019 0.000 0.654 313 V HN 0.322 nan 8.190 nan 0.000 0.451 314 S N -0.077 115.629 115.700 0.010 0.000 2.383 314 S HA -0.289 4.181 4.470 0.000 0.000 0.229 314 S C 1.867 176.474 174.600 0.011 0.000 1.030 314 S CA 2.185 60.399 58.200 0.023 0.000 1.002 314 S CB -0.493 62.727 63.200 0.033 0.000 0.829 314 S HN 0.698 nan 8.310 nan 0.000 0.467 315 D N 0.382 120.783 120.400 0.003 0.000 2.097 315 D HA -0.084 4.556 4.640 0.000 0.000 0.195 315 D C 1.902 178.189 176.300 -0.022 0.000 0.989 315 D CA 1.517 55.516 54.000 -0.002 0.000 0.827 315 D CB -0.331 40.468 40.800 -0.002 0.000 0.966 315 D HN 0.330 nan 8.370 nan 0.000 0.456 316 V N 0.741 120.636 119.914 -0.031 0.000 2.343 316 V HA -0.199 3.921 4.120 0.000 0.000 0.247 316 V C 2.575 178.602 176.094 -0.112 0.000 1.051 316 V CA 1.728 63.999 62.300 -0.049 0.000 1.036 316 V CB -0.992 30.814 31.823 -0.028 0.000 0.654 316 V HN 0.323 nan 8.190 nan 0.000 0.451 317 A N 0.547 123.277 122.820 -0.149 0.000 1.877 317 A HA -0.222 4.098 4.320 0.000 0.000 0.216 317 A C 2.101 179.372 177.584 -0.521 0.000 1.186 317 A CA 1.968 53.794 52.037 -0.351 0.000 0.620 317 A CB -0.676 18.169 19.000 -0.258 0.000 0.822 317 A HN 0.590 nan 8.150 nan 0.000 0.443 318 N N 0.421 119.028 118.700 -0.155 0.000 2.223 318 N HA -0.114 4.626 4.740 0.000 0.000 0.185 318 N C 1.880 177.406 175.510 0.028 0.000 1.016 318 N CA 1.359 54.445 53.050 0.059 0.000 0.863 318 N CB -0.444 38.122 38.487 0.132 0.000 0.983 318 N HN 0.494 nan 8.380 nan 0.000 0.429 319 A N 0.926 123.728 122.820 -0.030 0.000 1.902 319 A HA -0.078 4.242 4.320 0.000 0.000 0.217 319 A C 2.526 180.109 177.584 -0.002 0.000 1.181 319 A CA 1.189 53.223 52.037 -0.006 0.000 0.623 319 A CB -0.671 18.319 19.000 -0.016 0.000 0.818 319 A HN 0.102 nan 8.150 nan 0.000 0.443 320 V N -0.976 118.888 119.914 -0.084 0.000 2.343 320 V HA -0.222 3.898 4.120 0.000 0.000 0.247 320 V C 2.310 178.453 176.094 0.081 0.000 1.051 320 V CA 1.903 64.165 62.300 -0.062 0.000 1.036 320 V CB -1.064 30.647 31.823 -0.187 0.000 0.654 320 V HN 0.528 nan 8.190 nan 0.000 0.451 321 F N 0.908 120.908 119.950 0.084 0.000 2.171 321 F HA -0.114 4.413 4.527 0.000 0.000 0.300 321 F C 2.231 178.076 175.800 0.074 0.000 1.090 321 F CA 1.062 59.111 58.000 0.082 0.000 1.293 321 F CB -1.394 37.633 39.000 0.044 0.000 1.013 321 F HN 0.254 nan 8.300 nan 0.000 0.486 322 N N -0.720 118.120 118.700 0.233 0.000 2.289 322 N HA -0.033 4.707 4.740 0.000 0.000 0.184 322 N C 1.450 177.069 175.510 0.182 0.000 1.016 322 N CA 0.808 53.944 53.050 0.143 0.000 0.872 322 N CB -0.164 38.380 38.487 0.095 0.000 0.973 322 N HN 0.396 nan 8.380 nan 0.000 0.433 323 G N -0.147 108.811 108.800 0.263 0.000 2.154 323 G HA2 -0.173 3.787 3.960 0.000 0.000 0.186 323 G HA3 -0.173 3.787 3.960 0.000 0.000 0.186 323 G C -0.003 174.992 174.900 0.157 0.000 1.000 323 G CA -0.068 45.243 45.100 0.352 0.000 0.664 323 G HN 0.475 nan 8.290 nan 0.000 0.513 324 A N 0.059 122.935 122.820 0.094 0.000 2.477 324 A HA 0.564 4.884 4.320 0.000 0.000 0.246 324 A C 1.085 178.681 177.584 0.019 0.000 1.078 324 A CA 1.043 53.105 52.037 0.041 0.000 0.770 324 A CB 0.219 19.233 19.000 0.024 0.000 1.011 324 A HN 0.293 nan 8.150 nan 0.000 0.494 325 D N 0.352 120.756 120.400 0.007 0.000 2.117 325 D HA -0.022 4.618 4.640 0.000 0.000 0.197 325 D C 0.132 176.437 176.300 0.009 0.000 0.987 325 D CA 1.624 55.626 54.000 0.003 0.000 0.829 325 D CB -0.008 40.795 40.800 0.005 0.000 0.961 325 D HN 0.552 nan 8.370 nan 0.000 0.460 326 C N -0.040 119.263 119.300 0.006 0.000 2.712 326 C HA 0.689 5.149 4.460 0.000 0.000 0.308 326 C C -0.192 174.797 174.990 -0.001 0.000 1.201 326 C CA -1.222 57.801 59.018 0.008 0.000 1.554 326 C CB 1.480 29.229 27.740 0.015 0.000 2.117 326 C HN 0.128 nan 8.230 nan 0.000 0.480 327 V N 0.688 120.605 119.914 0.005 0.000 2.919 327 V HA 0.834 4.954 4.120 0.000 0.000 0.316 327 V C -0.575 175.527 176.094 0.014 0.000 1.077 327 V CA -0.691 61.610 62.300 0.001 0.000 0.977 327 V CB 1.774 33.596 31.823 -0.002 0.000 1.039 327 V HN 1.006 nan 8.190 nan 0.000 0.441 328 M N 2.862 122.468 119.600 0.011 0.000 2.518 328 M HA 0.744 5.224 4.480 0.000 0.000 0.300 328 M C -2.121 174.197 176.300 0.030 0.000 1.175 328 M CA -0.628 54.688 55.300 0.026 0.000 0.890 328 M CB 2.247 34.855 32.600 0.013 0.000 1.710 328 M HN 0.744 nan 8.290 nan 0.000 0.453 329 L N 2.438 123.688 121.223 0.045 0.000 2.362 329 L HA 0.550 4.890 4.340 0.000 0.000 0.275 329 L C -0.198 176.701 176.870 0.049 0.000 0.998 329 L CA -0.284 54.579 54.840 0.038 0.000 0.820 329 L CB 2.185 44.266 42.059 0.036 0.000 1.270 329 L HN 0.851 nan 8.230 nan 0.000 0.415 330 S N 1.062 116.782 115.700 0.034 0.000 3.026 330 S HA 0.153 4.623 4.470 0.000 0.000 0.169 330 S C 1.570 176.183 174.600 0.023 0.000 0.680 330 S CA 0.471 58.697 58.200 0.044 0.000 0.826 330 S CB -0.092 63.135 63.200 0.045 0.000 0.779 330 S HN 0.866 nan 8.310 nan 0.000 0.664 331 G N 1.240 110.040 108.800 -0.001 0.000 2.422 331 G HA2 -0.138 3.822 3.960 0.000 0.000 0.218 331 G HA3 -0.138 3.822 3.960 0.000 0.000 0.218 331 G C 1.037 175.904 174.900 -0.054 0.000 1.140 331 G CA 0.875 45.958 45.100 -0.029 0.000 0.775 331 G HN 0.499 nan 8.290 nan 0.000 0.545 332 E N 0.250 120.414 120.200 -0.059 0.000 2.160 332 E HA -0.096 4.254 4.350 0.000 0.000 0.195 332 E C 2.714 179.297 176.600 -0.029 0.000 0.991 332 E CA 1.752 58.108 56.400 -0.072 0.000 0.810 332 E CB -0.230 29.438 29.700 -0.054 0.000 0.742 332 E HN 0.604 nan 8.360 nan 0.000 0.466 333 T N -2.846 111.707 114.554 -0.002 0.000 3.023 333 T HA 0.357 4.707 4.350 0.000 0.000 0.249 333 T C 1.974 176.685 174.700 0.020 0.000 1.050 333 T CA 0.266 62.377 62.100 0.017 0.000 1.088 333 T CB 0.118 69.009 68.868 0.038 0.000 0.946 333 T HN 0.130 nan 8.240 nan 0.000 0.480 334 A N 3.317 126.146 122.820 0.016 0.000 1.873 334 A HA 0.043 4.363 4.320 0.000 0.000 0.215 334 A C 2.187 179.769 177.584 -0.004 0.000 1.186 334 A CA 1.547 53.595 52.037 0.018 0.000 0.616 334 A CB -0.341 18.664 19.000 0.007 0.000 0.823 334 A HN 0.724 nan 8.150 nan 0.000 0.442 335 K N -1.270 119.115 120.400 -0.026 0.000 2.483 335 K HA 0.307 4.627 4.320 0.000 0.000 0.206 335 K C 0.681 177.257 176.600 -0.039 0.000 1.086 335 K CA 0.243 56.511 56.287 -0.031 0.000 1.052 335 K CB 0.153 32.632 32.500 -0.036 0.000 0.904 335 K HN 0.248 nan 8.250 nan 0.000 0.557 336 G N 1.505 110.271 108.800 -0.057 0.000 2.606 336 G HA2 0.072 4.032 3.960 0.000 0.000 0.252 336 G HA3 0.072 4.032 3.960 0.000 0.000 0.252 336 G C 0.170 175.010 174.900 -0.099 0.000 1.206 336 G CA -0.538 44.510 45.100 -0.086 0.000 0.861 336 G HN 0.064 nan 8.290 nan 0.000 0.561 337 K N -0.411 119.893 120.400 -0.160 0.000 2.097 337 K HA -0.056 4.264 4.320 0.000 0.000 0.205 337 K C -0.147 176.130 176.600 -0.538 0.000 1.050 337 K CA 1.224 57.270 56.287 -0.402 0.000 0.938 337 K CB -0.021 32.115 32.500 -0.607 0.000 0.718 337 K HN 0.577 nan 8.250 nan 0.000 0.442 338 Y N -0.476 119.815 120.300 -0.016 0.000 2.562 338 Y HA 0.212 4.762 4.550 0.000 0.000 0.363 338 Y C -2.113 173.789 175.900 0.002 0.000 0.991 338 Y CA -2.167 55.934 58.100 0.001 0.000 1.121 338 Y CB 1.042 39.506 38.460 0.007 0.000 1.159 338 Y HN 0.035 nan 8.280 nan 0.000 0.651 339 P HA -0.132 nan 4.420 nan 0.000 0.215 339 P C 1.121 178.471 177.300 0.083 0.000 1.157 339 P CA 1.552 64.693 63.100 0.068 0.000 0.863 339 P CB 0.508 32.230 31.700 0.037 0.000 0.787 340 N N -0.140 118.612 118.700 0.086 0.000 2.120 340 N HA -0.148 4.592 4.740 0.000 0.000 0.188 340 N C 1.620 177.189 175.510 0.098 0.000 1.024 340 N CA 1.293 54.391 53.050 0.081 0.000 0.852 340 N CB -0.671 37.858 38.487 0.071 0.000 1.003 340 N HN 0.228 nan 8.380 nan 0.000 0.424 341 E N 0.697 120.977 120.200 0.134 0.000 2.110 341 E HA -0.074 4.276 4.350 0.000 0.000 0.193 341 E C 1.994 178.696 176.600 0.170 0.000 0.988 341 E CA 0.307 56.795 56.400 0.146 0.000 0.804 341 E CB -0.421 29.368 29.700 0.148 0.000 0.745 341 E HN 0.055 nan 8.360 nan 0.000 0.458 342 V N 0.006 120.000 119.914 0.135 0.000 2.343 342 V HA -0.218 3.902 4.120 0.000 0.000 0.247 342 V C 2.002 178.163 176.094 0.113 0.000 1.051 342 V CA 1.417 63.779 62.300 0.104 0.000 1.036 342 V CB -0.096 31.758 31.823 0.052 0.000 0.654 342 V HN 0.150 nan 8.190 nan 0.000 0.451 343 V N -0.319 119.649 119.914 0.090 0.000 2.343 343 V HA -0.315 3.805 4.120 0.000 0.000 0.247 343 V C 2.448 178.587 176.094 0.075 0.000 1.051 343 V CA 2.469 64.814 62.300 0.075 0.000 1.036 343 V CB -0.710 31.151 31.823 0.062 0.000 0.654 343 V HN 0.604 nan 8.190 nan 0.000 0.451 344 Q N -1.548 118.297 119.800 0.075 0.000 2.124 344 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 344 Q C 2.181 178.192 176.000 0.018 0.000 0.977 344 Q CA 2.027 57.850 55.803 0.034 0.000 0.850 344 Q CB -0.230 28.516 28.738 0.013 0.000 0.901 344 Q HN 0.707 nan 8.270 nan 0.000 0.429 345 Y N 0.128 120.427 120.300 -0.002 0.000 2.181 345 Y HA -0.223 4.327 4.550 0.000 0.000 0.288 345 Y C 2.266 178.158 175.900 -0.013 0.000 1.146 345 Y CA 1.538 59.631 58.100 -0.012 0.000 1.164 345 Y CB -0.044 38.404 38.460 -0.020 0.000 0.982 345 Y HN 0.126 nan 8.280 nan 0.000 0.515 346 M N -1.020 118.678 119.600 0.163 0.000 2.117 346 M HA -0.199 4.281 4.480 0.000 0.000 0.262 346 M C 2.287 178.613 176.300 0.043 0.000 1.065 346 M CA 1.853 57.205 55.300 0.086 0.000 1.114 346 M CB -0.148 32.488 32.600 0.059 0.000 1.361 346 M HN 0.276 nan 8.290 nan 0.000 0.408 347 A N 0.293 123.132 122.820 0.033 0.000 1.902 347 A HA -0.220 4.100 4.320 0.000 0.000 0.217 347 A C 2.138 179.716 177.584 -0.010 0.000 1.181 347 A CA 1.929 53.972 52.037 0.011 0.000 0.623 347 A CB -0.775 18.234 19.000 0.014 0.000 0.818 347 A HN 0.613 nan 8.150 nan 0.000 0.443 348 R N -0.218 120.268 120.500 -0.025 0.000 2.081 348 R HA -0.072 4.268 4.340 0.000 0.000 0.235 348 R C 1.894 178.176 176.300 -0.030 0.000 1.131 348 R CA 1.761 57.831 56.100 -0.050 0.000 0.960 348 R CB -0.407 29.817 30.300 -0.126 0.000 0.856 348 R HN 0.531 nan 8.270 nan 0.000 0.436 349 I N 0.194 120.763 120.570 -0.002 0.000 2.286 349 I HA -0.340 3.830 4.170 0.000 0.000 0.248 349 I C 2.458 178.546 176.117 -0.048 0.000 1.115 349 I CA 0.919 62.216 61.300 -0.004 0.000 1.392 349 I CB -0.271 37.744 38.000 0.026 0.000 1.065 349 I HN 0.324 nan 8.210 nan 0.000 0.418 350 C N 0.099 119.372 119.300 -0.046 0.000 2.429 350 C HA -0.130 4.330 4.460 0.000 0.000 0.277 350 C C 2.681 177.629 174.990 -0.070 0.000 1.262 350 C CA 0.374 59.351 59.018 -0.068 0.000 1.733 350 C CB -0.826 26.888 27.740 -0.043 0.000 2.010 350 C HN 0.455 nan 8.230 nan 0.000 0.483 351 L N 1.281 122.471 121.223 -0.054 0.000 2.056 351 L HA -0.077 4.263 4.340 0.000 0.000 0.207 351 L C 2.473 179.319 176.870 -0.040 0.000 1.078 351 L CA 1.985 56.789 54.840 -0.060 0.000 0.749 351 L CB -1.087 40.944 42.059 -0.046 0.000 0.901 351 L HN 0.306 nan 8.230 nan 0.000 0.433 352 E N -0.347 119.839 120.200 -0.025 0.000 2.077 352 E HA -0.159 4.191 4.350 0.000 0.000 0.193 352 E C 2.141 178.757 176.600 0.027 0.000 0.989 352 E CA 1.499 57.901 56.400 0.004 0.000 0.800 352 E CB -0.282 29.422 29.700 0.005 0.000 0.746 352 E HN 0.436 nan 8.360 nan 0.000 0.452 353 A N 0.462 123.262 122.820 -0.035 0.000 1.972 353 A HA -0.228 4.092 4.320 0.000 0.000 0.219 353 A C 2.212 179.854 177.584 0.097 0.000 1.169 353 A CA 1.683 53.675 52.037 -0.074 0.000 0.635 353 A CB -0.643 18.062 19.000 -0.492 0.000 0.810 353 A HN 0.421 nan 8.150 nan 0.000 0.446 354 Q N -0.133 119.681 119.800 0.024 0.000 2.124 354 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 354 Q C 2.175 178.227 176.000 0.087 0.000 0.977 354 Q CA 1.704 57.530 55.803 0.038 0.000 0.850 354 Q CB -0.107 28.588 28.738 -0.071 0.000 0.901 354 Q HN 0.657 nan 8.270 nan 0.000 0.429 355 S N 0.366 116.115 115.700 0.082 0.000 2.368 355 S HA -0.138 4.332 4.470 0.000 0.000 0.225 355 S C 1.921 176.622 174.600 0.168 0.000 1.030 355 S CA 1.047 59.309 58.200 0.103 0.000 0.999 355 S CB -0.253 62.996 63.200 0.081 0.000 0.844 355 S HN 0.552 nan 8.310 nan 0.000 0.459 356 A N 0.582 123.539 122.820 0.228 0.000 2.121 356 A HA 0.165 4.485 4.320 0.000 0.000 0.218 356 A C 0.879 178.665 177.584 0.337 0.000 1.154 356 A CA 0.336 52.539 52.037 0.277 0.000 0.679 356 A CB -0.396 18.801 19.000 0.328 0.000 0.795 356 A HN 0.383 nan 8.150 nan 0.000 0.458 357 L N 0.794 122.225 121.223 0.347 0.000 2.455 357 L HA 0.155 4.495 4.340 0.000 0.000 0.272 357 L C 0.074 177.090 176.870 0.243 0.000 1.174 357 L CA -0.014 55.018 54.840 0.321 0.000 0.869 357 L CB 0.199 42.453 42.059 0.326 0.000 1.130 357 L HN 0.224 nan 8.230 nan 0.000 0.474 358 N N 3.088 121.865 118.700 0.129 0.000 2.602 358 N HA 0.073 4.813 4.740 0.000 0.000 0.238 358 N C 0.603 176.242 175.510 0.214 0.000 1.084 358 N CA 0.001 53.085 53.050 0.056 0.000 0.952 358 N CB 0.598 38.913 38.487 -0.286 0.000 1.244 358 N HN 0.657 nan 8.380 nan 0.000 0.512 359 E N 1.204 121.581 120.200 0.295 0.000 2.153 359 E HA -0.197 4.153 4.350 0.000 0.000 0.194 359 E C 0.841 177.666 176.600 0.375 0.000 0.988 359 E CA 1.101 57.719 56.400 0.363 0.000 0.811 359 E CB -0.063 29.859 29.700 0.369 0.000 0.746 359 E HN 0.605 nan 8.360 nan 0.000 0.466 360 Y N 0.353 120.727 120.300 0.122 0.000 2.163 360 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 360 Y C 2.061 177.959 175.900 -0.004 0.000 1.136 360 Y CA 1.111 59.119 58.100 -0.154 0.000 1.147 360 Y CB -0.285 38.030 38.460 -0.241 0.000 0.987 360 Y HN -0.140 nan 8.280 nan 0.000 0.509 361 V N -0.234 119.683 119.914 0.005 0.000 2.343 361 V HA -0.309 3.811 4.120 0.000 0.000 0.247 361 V C 2.237 178.307 176.094 -0.040 0.000 1.051 361 V CA 2.099 64.342 62.300 -0.095 0.000 1.036 361 V CB -0.900 30.870 31.823 -0.089 0.000 0.654 361 V HN 0.486 nan 8.190 nan 0.000 0.451 362 F N -0.506 119.417 119.950 -0.046 0.000 2.126 362 F HA -0.271 4.256 4.527 0.000 0.000 0.299 362 F C 2.216 178.037 175.800 0.035 0.000 1.096 362 F CA 1.911 59.912 58.000 0.002 0.000 1.255 362 F CB -0.176 38.862 39.000 0.064 0.000 0.997 362 F HN 0.273 nan 8.300 nan 0.000 0.479 363 F N 1.537 121.560 119.950 0.121 0.000 2.102 363 F HA -0.242 4.285 4.527 0.000 0.000 0.298 363 F C 2.163 177.958 175.800 -0.008 0.000 1.105 363 F CA 1.779 59.813 58.000 0.057 0.000 1.239 363 F CB -1.071 37.919 39.000 -0.018 0.000 0.991 363 F HN -0.119 nan 8.300 nan 0.000 0.474 364 N N 0.332 118.732 118.700 -0.499 0.000 2.166 364 N HA -0.145 4.595 4.740 0.000 0.000 0.186 364 N C 2.022 177.364 175.510 -0.280 0.000 1.019 364 N CA 1.576 54.293 53.050 -0.555 0.000 0.856 364 N CB -0.622 37.557 38.487 -0.514 0.000 0.993 364 N HN 0.302 nan 8.380 nan 0.000 0.426 365 S N 1.203 116.807 115.700 -0.160 0.000 2.368 365 S HA -0.005 4.466 4.470 0.000 0.000 0.225 365 S C 2.139 176.706 174.600 -0.054 0.000 1.030 365 S CA 0.597 58.736 58.200 -0.102 0.000 0.999 365 S CB -0.151 62.987 63.200 -0.104 0.000 0.844 365 S HN 0.228 nan 8.310 nan 0.000 0.459 366 I N 1.522 122.095 120.570 0.005 0.000 2.226 366 I HA -0.189 3.981 4.170 0.000 0.000 0.245 366 I C 2.475 178.592 176.117 0.001 0.000 1.100 366 I CA 1.193 62.497 61.300 0.008 0.000 1.374 366 I CB -0.164 37.837 38.000 0.000 0.000 1.057 366 I HN 0.207 nan 8.210 nan 0.000 0.413 367 K N 1.114 121.516 120.400 0.003 0.000 2.057 367 K HA -0.197 4.123 4.320 0.000 0.000 0.207 367 K C 2.018 178.603 176.600 -0.025 0.000 1.049 367 K CA 1.316 57.626 56.287 0.038 0.000 0.931 367 K CB 0.070 32.434 32.500 -0.226 0.000 0.714 367 K HN 0.148 nan 8.250 nan 0.000 0.440 368 K N 0.485 120.839 120.400 -0.076 0.000 2.209 368 K HA -0.125 4.195 4.320 0.000 0.000 0.204 368 K C 1.933 178.515 176.600 -0.029 0.000 1.048 368 K CA 0.983 57.233 56.287 -0.062 0.000 0.940 368 K CB -0.087 32.367 32.500 -0.076 0.000 0.729 368 K HN 0.280 nan 8.250 nan 0.000 0.451 369 L N 1.308 122.522 121.223 -0.015 0.000 2.554 369 L HA -0.031 4.309 4.340 0.000 0.000 0.226 369 L C 0.590 177.477 176.870 0.028 0.000 1.137 369 L CA 0.177 55.017 54.840 0.001 0.000 0.863 369 L CB -0.035 42.020 42.059 -0.006 0.000 0.985 369 L HN 0.066 nan 8.230 nan 0.000 0.451 370 Q N -0.137 119.690 119.800 0.045 0.000 2.293 370 Q HA 0.099 4.439 4.340 0.000 0.000 0.251 370 Q C -0.410 175.638 176.000 0.081 0.000 0.930 370 Q CA -0.212 55.639 55.803 0.081 0.000 0.893 370 Q CB 0.792 29.600 28.738 0.117 0.000 1.215 370 Q HN 0.167 nan 8.270 nan 0.000 0.425 371 H N 1.446 120.523 119.070 0.011 0.000 2.848 371 H HA 0.208 4.764 4.556 0.000 0.000 0.341 371 H C -0.932 174.398 175.328 0.003 0.000 1.060 371 H CA 0.022 56.072 56.048 0.003 0.000 1.444 371 H CB 0.350 30.112 29.762 0.000 0.000 1.446 371 H HN 0.307 nan 8.280 nan 0.000 0.583 372 I N 7.792 127.981 120.570 -0.636 0.000 2.436 372 I HA 0.259 4.429 4.170 0.000 0.000 0.289 372 I C -1.829 173.945 176.117 -0.573 0.000 1.010 372 I CA -2.744 58.284 61.300 -0.453 0.000 1.098 372 I CB 1.181 39.051 38.000 -0.216 0.000 1.266 372 I HN 0.752 nan 8.210 nan 0.000 0.434 373 P HA 0.489 nan 4.420 nan 0.000 0.297 373 P C -0.290 176.963 177.300 -0.079 0.000 1.303 373 P CA -0.279 62.722 63.100 -0.166 0.000 0.753 373 P CB 1.196 32.856 31.700 -0.066 0.000 1.281 374 M N -1.368 118.242 119.600 0.016 0.000 2.599 374 M HA 0.230 4.710 4.480 0.000 0.000 0.173 374 M C 0.208 176.533 176.300 0.040 0.000 2.093 374 M CA -0.122 55.234 55.300 0.093 0.000 1.278 374 M CB -0.040 32.611 32.600 0.085 0.000 1.354 374 M HN 0.441 nan 8.290 nan 0.000 0.619 375 S N -0.206 115.498 115.700 0.006 0.000 2.535 375 S HA 0.724 5.194 4.470 0.000 0.000 0.272 375 S C 0.131 174.700 174.600 -0.053 0.000 1.149 375 S CA -0.289 57.885 58.200 -0.044 0.000 0.888 375 S CB 1.760 64.924 63.200 -0.060 0.000 1.110 375 S HN 0.494 nan 8.310 nan 0.000 0.463 376 A N 2.373 125.138 122.820 -0.091 0.000 1.892 376 A HA -0.160 4.160 4.320 0.000 0.000 0.218 376 A C 1.870 179.462 177.584 0.014 0.000 1.188 376 A CA 2.332 54.348 52.037 -0.035 0.000 0.631 376 A CB -1.257 17.737 19.000 -0.010 0.000 0.822 376 A HN 1.022 nan 8.150 nan 0.000 0.447 377 D N -0.259 120.135 120.400 -0.010 0.000 2.144 377 D HA -0.219 4.421 4.640 0.000 0.000 0.199 377 D C 1.711 178.038 176.300 0.045 0.000 0.984 377 D CA 1.502 55.552 54.000 0.083 0.000 0.834 377 D CB -0.772 40.107 40.800 0.131 0.000 0.955 377 D HN 0.691 nan 8.370 nan 0.000 0.465 378 E N 0.916 121.132 120.200 0.026 0.000 2.077 378 E HA -0.103 4.247 4.350 0.000 0.000 0.193 378 E C 2.143 178.730 176.600 -0.021 0.000 0.989 378 E CA 1.264 57.693 56.400 0.049 0.000 0.800 378 E CB -0.174 29.577 29.700 0.085 0.000 0.746 378 E HN 0.292 nan 8.360 nan 0.000 0.452 379 A N 0.237 123.040 122.820 -0.028 0.000 1.933 379 A HA -0.130 4.190 4.320 0.000 0.000 0.218 379 A C 2.402 179.945 177.584 -0.068 0.000 1.175 379 A CA 1.352 53.354 52.037 -0.058 0.000 0.628 379 A CB -0.626 18.353 19.000 -0.034 0.000 0.814 379 A HN 0.236 nan 8.150 nan 0.000 0.444 380 V N -0.814 119.080 119.914 -0.034 0.000 2.295 380 V HA -0.320 3.800 4.120 0.000 0.000 0.246 380 V C 2.667 178.725 176.094 -0.059 0.000 1.049 380 V CA 2.156 64.435 62.300 -0.034 0.000 1.024 380 V CB -0.879 30.944 31.823 -0.000 0.000 0.648 380 V HN 0.732 nan 8.190 nan 0.000 0.447 381 C N -0.456 118.809 119.300 -0.057 0.000 2.446 381 C HA -0.125 4.335 4.460 0.000 0.000 0.277 381 C C 3.282 178.158 174.990 -0.189 0.000 1.275 381 C CA 1.429 60.407 59.018 -0.067 0.000 1.727 381 C CB -0.981 26.776 27.740 0.029 0.000 2.010 381 C HN 0.705 nan 8.230 nan 0.000 0.486 382 S N 1.591 117.041 115.700 -0.416 0.000 2.355 382 S HA -0.174 4.296 4.470 0.000 0.000 0.222 382 S C 2.084 176.624 174.600 -0.101 0.000 1.031 382 S CA 2.436 60.296 58.200 -0.568 0.000 0.993 382 S CB -0.664 62.066 63.200 -0.783 0.000 0.859 382 S HN 0.723 nan 8.310 nan 0.000 0.453 383 S N 1.673 117.326 115.700 -0.078 0.000 2.399 383 S HA 0.083 4.553 4.470 0.000 0.000 0.231 383 S C 2.114 176.703 174.600 -0.018 0.000 1.022 383 S CA 1.202 59.401 58.200 -0.003 0.000 0.983 383 S CB -0.987 62.200 63.200 -0.021 0.000 0.803 383 S HN 0.828 nan 8.310 nan 0.000 0.480 384 A N 1.249 124.033 122.820 -0.061 0.000 1.933 384 A HA 0.079 4.399 4.320 0.000 0.000 0.218 384 A C 2.407 179.935 177.584 -0.094 0.000 1.175 384 A CA 1.626 53.620 52.037 -0.073 0.000 0.628 384 A CB -1.083 17.871 19.000 -0.077 0.000 0.814 384 A HN 0.500 nan 8.150 nan 0.000 0.444 385 V N 1.230 121.065 119.914 -0.131 0.000 2.407 385 V HA -0.269 3.851 4.120 0.000 0.000 0.248 385 V C 2.475 178.431 176.094 -0.230 0.000 1.055 385 V CA 2.070 64.221 62.300 -0.248 0.000 1.049 385 V CB -0.990 30.610 31.823 -0.371 0.000 0.662 385 V HN 0.787 nan 8.190 nan 0.000 0.455 386 N N 0.011 118.668 118.700 -0.072 0.000 2.166 386 N HA -0.177 4.563 4.740 0.000 0.000 0.186 386 N C 1.944 177.534 175.510 0.133 0.000 1.019 386 N CA 1.710 54.874 53.050 0.190 0.000 0.856 386 N CB 0.037 38.727 38.487 0.338 0.000 0.993 386 N HN 0.426 nan 8.380 nan 0.000 0.426 387 S N 0.051 115.769 115.700 0.029 0.000 2.382 387 S HA -0.062 4.408 4.470 0.000 0.000 0.228 387 S C 2.062 176.637 174.600 -0.042 0.000 1.027 387 S CA 0.766 58.955 58.200 -0.017 0.000 0.991 387 S CB -0.107 63.057 63.200 -0.061 0.000 0.823 387 S HN 0.197 nan 8.310 nan 0.000 0.469 388 V N 0.386 120.245 119.914 -0.091 0.000 2.295 388 V HA -0.187 3.933 4.120 0.000 0.000 0.246 388 V C 1.883 177.890 176.094 -0.145 0.000 1.049 388 V CA 1.672 63.876 62.300 -0.160 0.000 1.024 388 V CB -0.835 30.813 31.823 -0.291 0.000 0.648 388 V HN 0.490 nan 8.190 nan 0.000 0.447 389 Y N 0.599 120.889 120.300 -0.018 0.000 2.181 389 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 389 Y C 2.577 178.493 175.900 0.026 0.000 1.146 389 Y CA 1.693 59.814 58.100 0.035 0.000 1.164 389 Y CB -0.367 38.188 38.460 0.158 0.000 0.982 389 Y HN 0.301 nan 8.280 nan 0.000 0.515 390 E N -0.762 119.540 120.200 0.169 0.000 2.110 390 E HA -0.166 4.184 4.350 0.000 0.000 0.193 390 E C 1.984 178.615 176.600 0.050 0.000 0.988 390 E CA 1.831 58.288 56.400 0.095 0.000 0.804 390 E CB -0.117 29.626 29.700 0.072 0.000 0.745 390 E HN 0.539 nan 8.360 nan 0.000 0.458 391 T N -2.280 112.287 114.554 0.023 0.000 3.081 391 T HA 0.140 4.490 4.350 0.000 0.000 0.250 391 T C 0.562 175.347 174.700 0.142 0.000 1.100 391 T CA -0.097 62.031 62.100 0.046 0.000 1.038 391 T CB 0.041 68.846 68.868 -0.105 0.000 0.962 391 T HN -0.003 nan 8.240 nan 0.000 0.516 392 K N 0.950 121.398 120.400 0.080 0.000 3.096 392 K HA -0.108 4.212 4.320 0.000 0.000 0.266 392 K C 0.177 176.818 176.600 0.069 0.000 1.043 392 K CA 0.037 56.360 56.287 0.059 0.000 0.758 392 K CB -2.039 30.501 32.500 0.068 0.000 1.260 392 K HN 0.727 nan 8.250 nan 0.000 0.481 393 A N 1.168 124.019 122.820 0.052 0.000 2.477 393 A HA 0.067 4.387 4.320 0.000 0.000 0.246 393 A C 1.024 178.600 177.584 -0.014 0.000 1.078 393 A CA 0.129 52.204 52.037 0.064 0.000 0.770 393 A CB 0.324 19.345 19.000 0.034 0.000 1.011 393 A HN 0.334 nan 8.150 nan 0.000 0.494 394 K N 0.790 121.192 120.400 0.003 0.000 2.374 394 K HA 0.381 4.701 4.320 0.000 0.000 0.196 394 K C 0.295 176.858 176.600 -0.062 0.000 1.023 394 K CA 0.935 57.207 56.287 -0.026 0.000 1.103 394 K CB 0.279 32.783 32.500 0.007 0.000 0.848 394 K HN 0.788 nan 8.250 nan 0.000 0.528 395 A N 0.880 123.671 122.820 -0.049 0.000 2.599 395 A HA 0.740 5.060 4.320 0.000 0.000 0.290 395 A C -1.730 175.824 177.584 -0.049 0.000 1.101 395 A CA -0.707 51.293 52.037 -0.063 0.000 0.674 395 A CB 1.527 20.544 19.000 0.028 0.000 1.277 395 A HN 0.102 nan 8.150 nan 0.000 0.419 396 M N 0.754 120.324 119.600 -0.051 0.000 2.446 396 M HA 0.604 5.084 4.480 0.000 0.000 0.294 396 M C -1.856 174.441 176.300 -0.005 0.000 1.158 396 M CA -0.589 54.687 55.300 -0.040 0.000 0.899 396 M CB 2.459 35.015 32.600 -0.074 0.000 1.687 396 M HN 0.515 nan 8.290 nan 0.000 0.455 397 V N 3.901 123.820 119.914 0.008 0.000 2.588 397 V HA 0.729 4.849 4.120 0.000 0.000 0.304 397 V C -0.948 175.160 176.094 0.023 0.000 1.042 397 V CA -0.725 61.589 62.300 0.024 0.000 0.877 397 V CB 1.969 33.818 31.823 0.044 0.000 0.996 397 V HN 0.674 nan 8.190 nan 0.000 0.425 398 V N 4.020 123.946 119.914 0.019 0.000 2.823 398 V HA 0.616 4.736 4.120 0.000 0.000 0.312 398 V C -0.876 175.233 176.094 0.024 0.000 1.072 398 V CA -0.986 61.331 62.300 0.028 0.000 0.937 398 V CB 1.979 33.815 31.823 0.021 0.000 1.013 398 V HN 0.545 nan 8.190 nan 0.000 0.430 399 L N 2.889 124.136 121.223 0.041 0.000 2.257 399 L HA 0.698 5.038 4.340 0.000 0.000 0.290 399 L C 0.314 177.197 176.870 0.021 0.000 1.044 399 L CA 0.609 55.455 54.840 0.010 0.000 0.810 399 L CB 1.118 43.174 42.059 -0.005 0.000 1.193 399 L HN 0.875 nan 8.230 nan 0.000 0.425 400 S N 2.619 118.330 115.700 0.018 0.000 2.614 400 S HA 0.490 4.960 4.470 0.000 0.000 0.288 400 S C 0.441 175.064 174.600 0.038 0.000 1.137 400 S CA -0.705 57.514 58.200 0.031 0.000 0.992 400 S CB 0.709 63.931 63.200 0.037 0.000 1.026 400 S HN 0.632 nan 8.310 nan 0.000 0.486 401 N N 2.246 120.971 118.700 0.041 0.000 2.349 401 N HA -0.050 4.690 4.740 0.000 0.000 0.180 401 N C 1.905 177.448 175.510 0.054 0.000 1.024 401 N CA 1.578 54.661 53.050 0.054 0.000 0.869 401 N CB -0.717 37.799 38.487 0.049 0.000 1.022 401 N HN 0.787 nan 8.380 nan 0.000 0.433 402 T N -2.071 112.511 114.554 0.045 0.000 2.995 402 T HA 0.137 4.487 4.350 0.000 0.000 0.269 402 T C 1.554 176.278 174.700 0.040 0.000 1.091 402 T CA 1.492 63.616 62.100 0.041 0.000 1.128 402 T CB -0.146 68.745 68.868 0.038 0.000 0.891 402 T HN 0.370 nan 8.240 nan 0.000 0.492 403 G N 1.160 109.985 108.800 0.042 0.000 2.195 403 G HA2 -0.321 3.639 3.960 0.000 0.000 0.246 403 G HA3 -0.321 3.639 3.960 0.000 0.000 0.246 403 G C 0.984 175.908 174.900 0.040 0.000 0.984 403 G CA 0.532 45.656 45.100 0.039 0.000 0.633 403 G HN 0.574 nan 8.290 nan 0.000 0.525 404 R N 0.727 121.252 120.500 0.043 0.000 2.080 404 R HA -0.033 4.307 4.340 0.000 0.000 0.236 404 R C 2.826 179.158 176.300 0.054 0.000 1.137 404 R CA 2.182 58.310 56.100 0.046 0.000 0.943 404 R CB -0.421 29.907 30.300 0.048 0.000 0.846 404 R HN 0.418 nan 8.270 nan 0.000 0.431 405 S N 0.169 115.903 115.700 0.058 0.000 2.383 405 S HA -0.175 4.295 4.470 0.000 0.000 0.229 405 S C 1.924 176.558 174.600 0.056 0.000 1.030 405 S CA 1.244 59.482 58.200 0.063 0.000 1.002 405 S CB -0.192 63.044 63.200 0.060 0.000 0.829 405 S HN 0.536 nan 8.310 nan 0.000 0.467 406 A N 1.771 124.618 122.820 0.045 0.000 1.902 406 A HA -0.099 4.221 4.320 0.000 0.000 0.217 406 A C 2.147 179.756 177.584 0.042 0.000 1.181 406 A CA 1.241 53.301 52.037 0.039 0.000 0.623 406 A CB -0.436 18.582 19.000 0.030 0.000 0.818 406 A HN 0.412 nan 8.150 nan 0.000 0.443 407 R N -1.309 119.216 120.500 0.042 0.000 2.096 407 R HA -0.085 4.256 4.340 0.000 0.000 0.235 407 R C 2.045 178.375 176.300 0.050 0.000 1.127 407 R CA 1.311 57.433 56.100 0.036 0.000 0.968 407 R CB -0.505 29.814 30.300 0.030 0.000 0.861 407 R HN 0.450 nan 8.270 nan 0.000 0.440 408 L N 0.542 121.810 121.223 0.075 0.000 2.046 408 L HA -0.155 4.185 4.340 0.000 0.000 0.208 408 L C 2.098 179.090 176.870 0.203 0.000 1.077 408 L CA 1.522 56.438 54.840 0.127 0.000 0.747 408 L CB -0.249 41.883 42.059 0.123 0.000 0.896 408 L HN -0.069 nan 8.230 nan 0.000 0.432 409 V N -0.476 119.526 119.914 0.146 0.000 2.358 409 V HA -0.249 3.871 4.120 0.000 0.000 0.246 409 V C 2.689 178.863 176.094 0.133 0.000 1.047 409 V CA 1.528 63.917 62.300 0.149 0.000 1.035 409 V CB -1.206 30.657 31.823 0.067 0.000 0.658 409 V HN 0.556 nan 8.190 nan 0.000 0.452 410 A N 0.151 123.012 122.820 0.068 0.000 2.019 410 A HA -0.247 4.073 4.320 0.000 0.000 0.219 410 A C 2.307 179.888 177.584 -0.005 0.000 1.164 410 A CA 1.954 54.006 52.037 0.026 0.000 0.644 410 A CB -0.520 18.487 19.000 0.012 0.000 0.805 410 A HN 0.597 nan 8.150 nan 0.000 0.449 411 K N -1.491 118.901 120.400 -0.014 0.000 2.211 411 K HA -0.176 4.144 4.320 0.000 0.000 0.204 411 K C 0.923 177.366 176.600 -0.262 0.000 1.047 411 K CA 1.580 57.776 56.287 -0.152 0.000 0.935 411 K CB -0.317 32.065 32.500 -0.197 0.000 0.728 411 K HN 0.527 nan 8.250 nan 0.000 0.452 412 Y N 1.143 121.485 120.300 0.071 0.000 2.461 412 Y HA 0.221 4.771 4.550 0.000 0.000 0.277 412 Y C -0.187 175.799 175.900 0.143 0.000 1.182 412 Y CA -0.172 58.038 58.100 0.184 0.000 1.276 412 Y CB 0.419 39.031 38.460 0.253 0.000 1.087 412 Y HN -0.031 nan 8.280 nan 0.000 0.519 413 R N -0.422 120.127 120.500 0.082 0.000 3.146 413 R HA -0.155 4.185 4.340 0.000 0.000 0.250 413 R C -2.980 173.401 176.300 0.135 0.000 0.912 413 R CA 0.187 56.307 56.100 0.035 0.000 0.633 413 R CB -2.069 28.159 30.300 -0.121 0.000 1.180 413 R HN 0.269 nan 8.270 nan 0.000 0.464 414 P HA 0.011 nan 4.420 nan 0.000 0.272 414 P C 0.418 177.673 177.300 -0.075 0.000 1.240 414 P CA -0.157 62.864 63.100 -0.132 0.000 0.791 414 P CB 0.439 32.028 31.700 -0.185 0.000 0.978 415 N N 0.050 118.589 118.700 -0.268 0.000 2.327 415 N HA 0.060 4.800 4.740 0.000 0.000 0.231 415 N C -0.216 175.302 175.510 0.013 0.000 1.130 415 N CA -0.455 52.583 53.050 -0.021 0.000 0.845 415 N CB -1.142 37.401 38.487 0.093 0.000 1.073 415 N HN 0.446 nan 8.380 nan 0.000 0.496 416 C N -2.708 116.536 119.300 -0.093 0.000 3.171 416 C HA 0.751 5.211 4.460 0.000 0.000 0.308 416 C C -3.016 171.660 174.990 -0.522 0.000 1.334 416 C CA -1.957 56.904 59.018 -0.261 0.000 1.473 416 C CB 1.472 29.072 27.740 -0.235 0.000 1.866 416 C HN 0.006 nan 8.230 nan 0.000 0.465 417 P HA 0.413 nan 4.420 nan 0.000 0.269 417 P C -0.836 176.236 177.300 -0.380 0.000 1.209 417 P CA 0.298 62.840 63.100 -0.931 0.000 0.776 417 P CB 0.301 31.245 31.700 -1.259 0.000 0.876 418 I N 1.926 122.370 120.570 -0.210 0.000 2.378 418 I HA 0.262 4.432 4.170 0.000 0.000 0.291 418 I C -0.492 175.610 176.117 -0.026 0.000 0.992 418 I CA -0.784 60.463 61.300 -0.089 0.000 1.154 418 I CB 1.746 39.716 38.000 -0.050 0.000 1.315 418 I HN -0.055 nan 8.210 nan 0.000 0.448 419 V N 5.813 125.730 119.914 0.006 0.000 2.378 419 V HA 0.245 4.365 4.120 0.000 0.000 0.288 419 V C -0.315 175.770 176.094 -0.016 0.000 1.016 419 V CA -0.639 61.674 62.300 0.022 0.000 0.840 419 V CB 1.516 33.408 31.823 0.115 0.000 0.994 419 V HN 0.864 nan 8.190 nan 0.000 0.431 420 C N 6.627 125.900 119.300 -0.044 0.000 2.330 420 C HA 0.763 5.223 4.460 0.000 0.000 0.344 420 C C 0.016 174.975 174.990 -0.050 0.000 1.273 420 C CA -0.168 58.831 59.018 -0.031 0.000 1.879 420 C CB 0.433 28.166 27.740 -0.012 0.000 2.376 420 C HN 0.701 nan 8.230 nan 0.000 0.534 421 V N 6.365 126.259 119.914 -0.034 0.000 2.357 421 V HA 0.558 4.678 4.120 0.000 0.000 0.284 421 V C 0.415 176.503 176.094 -0.010 0.000 1.018 421 V CA 0.021 62.298 62.300 -0.038 0.000 0.841 421 V CB 1.524 33.303 31.823 -0.072 0.000 0.991 421 V HN 1.001 nan 8.190 nan 0.000 0.437 422 T N 2.134 116.715 114.554 0.046 0.000 2.893 422 T HA 0.400 4.750 4.350 0.000 0.000 0.291 422 T C 0.837 175.632 174.700 0.159 0.000 1.028 422 T CA 0.234 62.391 62.100 0.096 0.000 0.995 422 T CB 1.739 70.676 68.868 0.115 0.000 1.051 422 T HN 0.845 nan 8.240 nan 0.000 0.470 423 T N 1.310 115.961 114.554 0.163 0.000 3.122 423 T HA 0.395 4.745 4.350 0.000 0.000 0.250 423 T C 0.504 175.442 174.700 0.396 0.000 1.067 423 T CA -0.228 61.996 62.100 0.207 0.000 0.966 423 T CB -0.023 68.947 68.868 0.169 0.000 1.002 423 T HN 0.329 nan 8.240 nan 0.000 0.542 424 R N 0.223 120.932 120.500 0.348 0.000 2.480 424 R HA 0.610 4.950 4.340 0.000 0.000 0.306 424 R C 0.827 177.201 176.300 0.124 0.000 0.958 424 R CA -0.629 55.611 56.100 0.234 0.000 0.861 424 R CB 1.213 31.584 30.300 0.118 0.000 1.171 424 R HN 0.056 nan 8.270 nan 0.000 0.445 425 L N 1.645 122.795 121.223 -0.123 0.000 2.083 425 L HA -0.219 4.121 4.340 0.000 0.000 0.209 425 L C 2.198 179.001 176.870 -0.112 0.000 1.083 425 L CA 1.500 56.175 54.840 -0.275 0.000 0.752 425 L CB -0.054 41.721 42.059 -0.473 0.000 0.899 425 L HN 0.719 nan 8.230 nan 0.000 0.433 426 Q N -0.657 119.102 119.800 -0.069 0.000 2.170 426 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 426 Q C 1.965 177.958 176.000 -0.011 0.000 0.976 426 Q CA 2.040 57.819 55.803 -0.040 0.000 0.858 426 Q CB 0.060 28.779 28.738 -0.031 0.000 0.907 426 Q HN 0.375 nan 8.270 nan 0.000 0.433 427 T N -0.305 114.257 114.554 0.013 0.000 2.788 427 T HA -0.168 4.182 4.350 0.000 0.000 0.268 427 T C 1.841 176.558 174.700 0.028 0.000 1.044 427 T CA 1.297 63.415 62.100 0.031 0.000 1.139 427 T CB -0.389 68.513 68.868 0.055 0.000 0.867 427 T HN 0.455 nan 8.240 nan 0.000 0.454 428 C N 1.401 120.715 119.300 0.024 0.000 2.429 428 C HA -0.019 4.441 4.460 0.000 0.000 0.277 428 C C 2.822 177.817 174.990 0.008 0.000 1.262 428 C CA 0.376 59.406 59.018 0.019 0.000 1.733 428 C CB -1.005 26.743 27.740 0.014 0.000 2.010 428 C HN 0.557 nan 8.230 nan 0.000 0.483 429 R N 0.541 121.037 120.500 -0.007 0.000 2.075 429 R HA -0.132 4.208 4.340 0.000 0.000 0.232 429 R C 2.299 178.605 176.300 0.010 0.000 1.126 429 R CA 1.205 57.303 56.100 -0.004 0.000 0.963 429 R CB -0.424 29.863 30.300 -0.022 0.000 0.858 429 R HN 0.658 nan 8.270 nan 0.000 0.435 430 Q N 0.615 120.422 119.800 0.010 0.000 2.170 430 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 430 Q C 1.968 177.988 176.000 0.033 0.000 0.976 430 Q CA 0.965 56.781 55.803 0.021 0.000 0.858 430 Q CB 0.009 28.758 28.738 0.017 0.000 0.907 430 Q HN 0.371 nan 8.270 nan 0.000 0.433 431 L N 0.774 122.015 121.223 0.031 0.000 2.622 431 L HA -0.074 4.266 4.340 0.000 0.000 0.233 431 L C 1.091 177.986 176.870 0.040 0.000 1.156 431 L CA 0.015 54.875 54.840 0.034 0.000 0.866 431 L CB -0.198 41.879 42.059 0.029 0.000 0.980 431 L HN 0.186 nan 8.230 nan 0.000 0.448 432 N N 0.674 119.399 118.700 0.043 0.000 2.512 432 N HA -0.082 4.658 4.740 0.000 0.000 0.183 432 N C 1.553 177.100 175.510 0.062 0.000 1.073 432 N CA 0.794 53.875 53.050 0.052 0.000 0.911 432 N CB 0.006 38.523 38.487 0.049 0.000 0.964 432 N HN 0.531 nan 8.380 nan 0.000 0.447 433 I N -4.031 116.577 120.570 0.064 0.000 3.956 433 I HA 0.242 4.412 4.170 0.000 0.000 0.333 433 I C -0.323 175.822 176.117 0.047 0.000 1.302 433 I CA 0.053 61.394 61.300 0.067 0.000 1.122 433 I CB 0.082 38.137 38.000 0.092 0.000 1.013 433 I HN -0.279 nan 8.210 nan 0.000 0.405 434 T N 3.086 117.664 114.554 0.041 0.000 2.767 434 T HA 0.333 4.683 4.350 0.000 0.000 0.284 434 T C -0.123 174.594 174.700 0.030 0.000 0.973 434 T CA -0.422 61.696 62.100 0.029 0.000 0.996 434 T CB 1.301 70.185 68.868 0.027 0.000 0.927 434 T HN 0.401 nan 8.240 nan 0.000 0.456 435 Q N 1.859 121.670 119.800 0.018 0.000 2.392 435 Q HA 0.459 4.799 4.340 0.000 0.000 0.262 435 Q C 1.087 177.110 176.000 0.038 0.000 1.003 435 Q CA 0.421 56.238 55.803 0.024 0.000 0.888 435 Q CB -0.135 28.604 28.738 0.001 0.000 1.260 435 Q HN 0.841 nan 8.270 nan 0.000 0.435 436 G N 0.353 109.199 108.800 0.077 0.000 2.153 436 G HA2 -0.191 3.769 3.960 0.000 0.000 0.252 436 G HA3 -0.191 3.769 3.960 0.000 0.000 0.252 436 G C -0.369 174.572 174.900 0.068 0.000 0.994 436 G CA 0.102 45.274 45.100 0.121 0.000 0.698 436 G HN 0.694 nan 8.290 nan 0.000 0.521 437 V N -0.142 119.808 119.914 0.061 0.000 2.656 437 V HA 0.655 4.775 4.120 0.000 0.000 0.307 437 V C -0.059 176.068 176.094 0.056 0.000 1.051 437 V CA -0.781 61.542 62.300 0.038 0.000 0.893 437 V CB 2.004 33.844 31.823 0.027 0.000 0.999 437 V HN 0.358 nan 8.190 nan 0.000 0.426 438 E N 1.767 121.994 120.200 0.046 0.000 2.222 438 E HA 0.615 4.965 4.350 0.000 0.000 0.267 438 E C -1.155 175.392 176.600 -0.088 0.000 0.884 438 E CA -0.483 55.941 56.400 0.040 0.000 0.764 438 E CB 2.256 32.066 29.700 0.182 0.000 1.169 438 E HN 0.646 nan 8.360 nan 0.000 0.413 439 S N 1.259 116.889 115.700 -0.116 0.000 2.509 439 S HA 0.467 4.937 4.470 0.000 0.000 0.297 439 S C -0.624 173.826 174.600 -0.250 0.000 1.118 439 S CA -0.747 57.373 58.200 -0.134 0.000 1.074 439 S CB 1.451 64.634 63.200 -0.028 0.000 1.038 439 S HN 0.229 nan 8.310 nan 0.000 0.498 440 V N 3.821 123.605 119.914 -0.216 0.000 2.409 440 V HA 0.405 4.525 4.120 0.000 0.000 0.291 440 V C -0.622 175.507 176.094 0.058 0.000 1.020 440 V CA -0.784 61.423 62.300 -0.156 0.000 0.848 440 V CB 0.964 32.653 31.823 -0.224 0.000 0.990 440 V HN 0.840 nan 8.190 nan 0.000 0.430 441 F N 6.071 126.013 119.950 -0.013 0.000 2.427 441 F HA 0.591 5.118 4.527 0.000 0.000 0.352 441 F C -0.723 175.144 175.800 0.111 0.000 1.100 441 F CA -1.058 56.966 58.000 0.041 0.000 1.191 441 F CB 0.764 39.773 39.000 0.015 0.000 1.128 441 F HN 0.429 nan 8.300 nan 0.000 0.533 442 F N 6.457 125.907 119.950 -0.833 0.000 2.460 442 F HA 0.277 4.804 4.527 0.000 0.000 0.341 442 F C -0.631 174.564 175.800 -1.008 0.000 1.130 442 F CA -0.885 56.699 58.000 -0.692 0.000 0.962 442 F CB 0.544 39.358 39.000 -0.311 0.000 1.171 442 F HN 0.404 nan 8.300 nan 0.000 0.436 443 D N 5.082 124.769 120.400 -1.189 0.000 2.374 443 D HA 0.282 4.922 4.640 0.000 0.000 0.240 443 D C 0.918 176.923 176.300 -0.493 0.000 1.229 443 D CA 0.376 53.942 54.000 -0.723 0.000 0.895 443 D CB 1.618 42.190 40.800 -0.380 0.000 1.046 443 D HN 0.718 nan 8.370 nan 0.000 0.498 444 A N 4.056 126.771 122.820 -0.176 0.000 1.933 444 A HA -0.195 4.125 4.320 0.000 0.000 0.218 444 A C 1.700 179.211 177.584 -0.122 0.000 1.175 444 A CA 1.313 53.340 52.037 -0.018 0.000 0.628 444 A CB -0.098 19.008 19.000 0.177 0.000 0.814 444 A HN 0.489 nan 8.150 nan 0.000 0.444 445 D N -0.476 119.868 120.400 -0.093 0.000 2.084 445 D HA -0.122 4.518 4.640 0.000 0.000 0.194 445 D C 1.955 178.173 176.300 -0.136 0.000 0.990 445 D CA 1.691 55.632 54.000 -0.099 0.000 0.826 445 D CB -0.208 40.572 40.800 -0.034 0.000 0.971 445 D HN 0.384 nan 8.370 nan 0.000 0.453 446 K N 0.163 120.471 120.400 -0.153 0.000 2.026 446 K HA 0.032 4.352 4.320 0.000 0.000 0.208 446 K C 1.608 178.075 176.600 -0.221 0.000 1.048 446 K CA 0.977 57.163 56.287 -0.170 0.000 0.929 446 K CB -0.105 32.291 32.500 -0.173 0.000 0.713 446 K HN 0.129 nan 8.250 nan 0.000 0.439 447 L N -0.561 120.468 121.223 -0.323 0.000 2.640 447 L HA 0.345 4.685 4.340 0.000 0.000 0.230 447 L C 0.551 177.313 176.870 -0.180 0.000 1.123 447 L CA -0.189 54.447 54.840 -0.341 0.000 0.900 447 L CB 0.173 41.840 42.059 -0.654 0.000 1.146 447 L HN 0.394 nan 8.230 nan 0.000 0.484 448 G N -0.447 108.262 108.800 -0.152 0.000 2.746 448 G HA2 -0.231 3.729 3.960 0.000 0.000 0.685 448 G HA3 -0.231 3.729 3.960 0.000 0.000 0.685 448 G C 0.046 174.982 174.900 0.060 0.000 1.350 448 G CA -0.517 44.519 45.100 -0.107 0.000 0.837 448 G HN 0.157 nan 8.290 nan 0.000 0.564 449 H N 0.505 119.634 119.070 0.099 0.000 2.524 449 H HA 0.039 4.595 4.556 0.000 0.000 0.282 449 H C 1.704 177.084 175.328 0.088 0.000 1.016 449 H CA 1.573 57.677 56.048 0.093 0.000 1.270 449 H CB -0.051 29.740 29.762 0.049 0.000 1.394 449 H HN 0.847 nan 8.280 nan 0.000 0.568 450 D N 1.161 121.700 120.400 0.231 0.000 2.689 450 D HA -0.164 4.476 4.640 0.000 0.000 0.237 450 D C 1.210 177.528 176.300 0.030 0.000 1.148 450 D CA 0.750 54.836 54.000 0.144 0.000 0.656 450 D CB -0.623 40.214 40.800 0.062 0.000 1.050 450 D HN 0.607 nan 8.370 nan 0.000 0.426 451 E N -0.995 119.232 120.200 0.046 0.000 2.204 451 E HA -0.116 4.234 4.350 0.000 0.000 0.195 451 E C 2.106 178.703 176.600 -0.005 0.000 0.990 451 E CA 1.237 57.643 56.400 0.009 0.000 0.821 451 E CB -0.347 29.359 29.700 0.011 0.000 0.750 451 E HN 0.514 nan 8.360 nan 0.000 0.477 452 G N 0.868 109.647 108.800 -0.035 0.000 2.880 452 G HA2 -0.060 3.900 3.960 0.000 0.000 0.209 452 G HA3 -0.060 3.900 3.960 0.000 0.000 0.209 452 G C 0.642 175.522 174.900 -0.034 0.000 1.157 452 G CA 0.249 45.353 45.100 0.006 0.000 0.779 452 G HN 0.196 nan 8.290 nan 0.000 0.539 453 K N -0.945 119.360 120.400 -0.158 0.000 3.548 453 K HA -0.223 4.097 4.320 0.000 0.000 0.296 453 K C 1.634 178.042 176.600 -0.320 0.000 1.324 453 K CA 1.347 57.447 56.287 -0.311 0.000 0.976 453 K CB -1.253 30.918 32.500 -0.549 0.000 1.294 453 K HN 0.612 nan 8.250 nan 0.000 0.464 454 E N -0.046 119.989 120.200 -0.276 0.000 2.110 454 E HA -0.209 4.141 4.350 0.000 0.000 0.193 454 E C 1.460 177.904 176.600 -0.260 0.000 0.988 454 E CA 1.617 57.855 56.400 -0.271 0.000 0.804 454 E CB -0.291 29.230 29.700 -0.299 0.000 0.745 454 E HN 0.607 nan 8.360 nan 0.000 0.458 455 H N 0.739 119.744 119.070 -0.108 0.000 2.326 455 H HA 0.073 4.629 4.556 0.000 0.000 0.301 455 H C 2.275 177.477 175.328 -0.210 0.000 1.081 455 H CA 1.269 57.271 56.048 -0.077 0.000 1.334 455 H CB 0.045 29.840 29.762 0.054 0.000 1.385 455 H HN -0.009 nan 8.280 nan 0.000 0.504 456 R N 0.257 120.522 120.500 -0.392 0.000 2.081 456 R HA -0.110 4.230 4.340 0.000 0.000 0.235 456 R C 2.314 178.492 176.300 -0.203 0.000 1.131 456 R CA 1.270 57.065 56.100 -0.508 0.000 0.960 456 R CB -0.298 29.638 30.300 -0.607 0.000 0.856 456 R HN 0.151 nan 8.270 nan 0.000 0.436 457 V N 0.893 120.705 119.914 -0.171 0.000 2.343 457 V HA -0.251 3.869 4.120 0.000 0.000 0.247 457 V C 2.409 178.496 176.094 -0.013 0.000 1.051 457 V CA 1.968 64.224 62.300 -0.074 0.000 1.036 457 V CB -0.658 31.123 31.823 -0.070 0.000 0.654 457 V HN 0.420 nan 8.190 nan 0.000 0.451 458 A N -0.075 122.745 122.820 -0.000 0.000 1.933 458 A HA -0.101 4.219 4.320 0.000 0.000 0.218 458 A C 2.423 180.052 177.584 0.074 0.000 1.175 458 A CA 2.028 54.092 52.037 0.046 0.000 0.628 458 A CB -0.719 18.324 19.000 0.071 0.000 0.814 458 A HN 0.564 nan 8.150 nan 0.000 0.444 459 A N -0.462 122.409 122.820 0.086 0.000 1.902 459 A HA 0.136 4.456 4.320 0.000 0.000 0.217 459 A C 2.415 180.072 177.584 0.121 0.000 1.181 459 A CA 1.904 54.012 52.037 0.118 0.000 0.623 459 A CB -1.376 17.719 19.000 0.158 0.000 0.818 459 A HN 0.712 nan 8.150 nan 0.000 0.443 460 G N -0.680 108.165 108.800 0.075 0.000 2.418 460 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 460 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 460 G C 1.518 176.510 174.900 0.152 0.000 1.158 460 G CA 1.178 46.335 45.100 0.095 0.000 0.771 460 G HN 0.302 nan 8.290 nan 0.000 0.545 461 V N 0.803 120.781 119.914 0.106 0.000 2.343 461 V HA -0.148 3.972 4.120 0.000 0.000 0.247 461 V C 2.720 178.874 176.094 0.100 0.000 1.051 461 V CA 2.334 64.693 62.300 0.097 0.000 1.036 461 V CB -0.148 31.714 31.823 0.065 0.000 0.654 461 V HN 0.484 nan 8.190 nan 0.000 0.451 462 E N 0.194 120.456 120.200 0.104 0.000 2.077 462 E HA -0.259 4.091 4.350 0.000 0.000 0.193 462 E C 1.916 178.570 176.600 0.090 0.000 0.989 462 E CA 1.690 58.139 56.400 0.082 0.000 0.800 462 E CB -0.536 29.216 29.700 0.085 0.000 0.746 462 E HN 0.560 nan 8.360 nan 0.000 0.452 463 F N 0.527 120.485 119.950 0.012 0.000 2.134 463 F HA -0.114 4.413 4.527 0.000 0.000 0.299 463 F C 2.036 177.816 175.800 -0.032 0.000 1.097 463 F CA 1.755 59.756 58.000 0.001 0.000 1.264 463 F CB -0.524 38.495 39.000 0.032 0.000 1.001 463 F HN 0.121 nan 8.300 nan 0.000 0.479 464 A N 0.253 123.148 122.820 0.125 0.000 1.933 464 A HA -0.182 4.138 4.320 0.000 0.000 0.218 464 A C 2.282 179.782 177.584 -0.139 0.000 1.175 464 A CA 1.693 53.749 52.037 0.031 0.000 0.628 464 A CB -0.665 18.441 19.000 0.176 0.000 0.814 464 A HN 0.444 nan 8.150 nan 0.000 0.444 465 K N 0.014 120.361 120.400 -0.088 0.000 2.057 465 K HA -0.134 4.186 4.320 0.000 0.000 0.207 465 K C 2.528 179.017 176.600 -0.186 0.000 1.049 465 K CA 1.571 57.796 56.287 -0.103 0.000 0.931 465 K CB -0.215 32.256 32.500 -0.049 0.000 0.714 465 K HN 0.638 nan 8.250 nan 0.000 0.440 466 S N 1.141 116.702 115.700 -0.232 0.000 2.382 466 S HA -0.106 4.364 4.470 0.000 0.000 0.228 466 S C 1.654 176.020 174.600 -0.390 0.000 1.027 466 S CA 1.074 59.112 58.200 -0.270 0.000 0.991 466 S CB -0.022 63.041 63.200 -0.230 0.000 0.823 466 S HN 0.130 nan 8.310 nan 0.000 0.469 467 K N 0.562 120.581 120.400 -0.635 0.000 2.444 467 K HA 0.207 4.527 4.320 0.000 0.000 0.193 467 K C 1.399 177.599 176.600 -0.667 0.000 1.024 467 K CA 0.637 56.474 56.287 -0.750 0.000 1.077 467 K CB -0.129 31.671 32.500 -1.168 0.000 0.833 467 K HN 0.648 nan 8.250 nan 0.000 0.517 468 G N 1.276 109.797 108.800 -0.465 0.000 2.159 468 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 468 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 468 G C 0.585 175.421 174.900 -0.106 0.000 0.977 468 G CA 0.254 45.211 45.100 -0.240 0.000 0.652 468 G HN 0.205 nan 8.290 nan 0.000 0.531 469 Y N -0.016 120.243 120.300 -0.068 0.000 2.224 469 Y HA 0.230 4.780 4.550 0.000 0.000 0.289 469 Y C 1.958 177.832 175.900 -0.044 0.000 1.146 469 Y CA 0.885 58.952 58.100 -0.055 0.000 1.182 469 Y CB -0.683 37.730 38.460 -0.079 0.000 0.983 469 Y HN 0.770 nan 8.280 nan 0.000 0.524 470 V N -1.476 118.484 119.914 0.077 0.000 2.914 470 V HA 0.695 4.815 4.120 0.000 0.000 0.314 470 V C -0.898 175.191 176.094 -0.007 0.000 1.084 470 V CA -1.228 61.091 62.300 0.031 0.000 0.963 470 V CB 2.068 33.913 31.823 0.036 0.000 1.025 470 V HN 0.156 nan 8.190 nan 0.000 0.432 471 Q N 0.771 120.562 119.800 -0.016 0.000 2.587 471 Q HA 0.644 4.984 4.340 0.000 0.000 0.293 471 Q C -0.539 175.441 176.000 -0.034 0.000 1.083 471 Q CA -0.894 54.893 55.803 -0.027 0.000 0.792 471 Q CB 1.455 30.176 28.738 -0.028 0.000 1.484 471 Q HN 0.880 nan 8.270 nan 0.000 0.446 472 T N -1.224 113.309 114.554 -0.034 0.000 2.940 472 T HA 0.388 4.739 4.350 0.000 0.000 0.309 472 T C 1.120 175.783 174.700 -0.060 0.000 1.056 472 T CA 0.302 62.379 62.100 -0.037 0.000 1.137 472 T CB 0.510 69.361 68.868 -0.028 0.000 0.976 472 T HN 1.084 nan 8.240 nan 0.000 0.547 473 G N 1.753 110.506 108.800 -0.079 0.000 2.195 473 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 473 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 473 G C -0.164 174.592 174.900 -0.240 0.000 0.984 473 G CA -0.054 44.965 45.100 -0.134 0.000 0.633 473 G HN 0.791 nan 8.290 nan 0.000 0.525 474 D N -0.093 120.198 120.400 -0.182 0.000 2.344 474 D HA 0.522 5.162 4.640 0.000 0.000 0.244 474 D C 0.155 176.346 176.300 -0.181 0.000 1.134 474 D CA 0.049 53.924 54.000 -0.208 0.000 0.930 474 D CB 0.378 41.131 40.800 -0.079 0.000 1.175 474 D HN 0.133 nan 8.370 nan 0.000 0.437 475 Y N 0.084 120.379 120.300 -0.009 0.000 2.308 475 Y HA 0.295 4.845 4.550 0.000 0.000 0.329 475 Y C 0.451 176.341 175.900 -0.018 0.000 1.111 475 Y CA -0.993 57.099 58.100 -0.014 0.000 1.179 475 Y CB 1.267 39.715 38.460 -0.020 0.000 1.201 475 Y HN 0.202 nan 8.280 nan 0.000 0.483 476 C N 4.253 123.652 119.300 0.166 0.000 2.396 476 C HA 0.801 5.261 4.460 0.000 0.000 0.321 476 C C -0.823 174.192 174.990 0.042 0.000 1.233 476 C CA -0.661 58.404 59.018 0.078 0.000 1.440 476 C CB -0.314 27.465 27.740 0.064 0.000 2.110 476 C HN 0.619 nan 8.230 nan 0.000 0.473 477 V N 6.902 126.817 119.914 0.000 0.000 2.407 477 V HA 0.531 4.651 4.120 0.000 0.000 0.278 477 V C -0.040 176.034 176.094 -0.034 0.000 1.037 477 V CA -0.189 62.090 62.300 -0.036 0.000 0.900 477 V CB 1.498 33.281 31.823 -0.066 0.000 0.983 477 V HN 0.742 nan 8.190 nan 0.000 0.459 478 V N 6.653 126.539 119.914 -0.046 0.000 2.604 478 V HA 0.575 4.695 4.120 0.000 0.000 0.305 478 V C -0.375 175.647 176.094 -0.121 0.000 1.043 478 V CA -0.492 61.786 62.300 -0.036 0.000 0.888 478 V CB 2.032 33.863 31.823 0.014 0.000 0.995 478 V HN 0.691 nan 8.190 nan 0.000 0.429 479 I N 5.494 126.010 120.570 -0.089 0.000 2.447 479 I HA 0.712 4.882 4.170 0.000 0.000 0.287 479 I C -0.457 175.612 176.117 -0.081 0.000 1.023 479 I CA -0.247 60.965 61.300 -0.147 0.000 1.083 479 I CB 1.652 39.617 38.000 -0.058 0.000 1.245 479 I HN 1.031 nan 8.210 nan 0.000 0.434 480 H N 3.878 122.916 119.070 -0.053 0.000 2.888 480 H HA 0.792 5.348 4.556 0.000 0.000 0.267 480 H C -0.970 174.304 175.328 -0.091 0.000 1.482 480 H CA -1.009 55.000 56.048 -0.065 0.000 1.165 480 H CB 0.467 30.184 29.762 -0.075 0.000 1.866 480 H HN 0.542 nan 8.280 nan 0.000 0.599 481 A N 0.393 123.276 122.820 0.105 0.000 2.313 481 A HA 0.420 4.740 4.320 0.000 0.000 0.261 481 A C -0.125 177.492 177.584 0.055 0.000 1.090 481 A CA 0.161 52.187 52.037 -0.017 0.000 0.807 481 A CB -0.298 18.640 19.000 -0.104 0.000 1.055 481 A HN 0.810 nan 8.150 nan 0.000 0.492 482 D N -1.044 119.309 120.400 -0.079 0.000 2.440 482 D HA 0.126 4.766 4.640 0.000 0.000 0.269 482 D C 0.791 177.028 176.300 -0.106 0.000 1.249 482 D CA -0.071 53.832 54.000 -0.160 0.000 1.055 482 D CB -0.091 40.612 40.800 -0.162 0.000 1.104 482 D HN 0.466 nan 8.370 nan 0.000 0.561 483 H N -0.962 118.098 119.070 -0.017 0.000 2.389 483 H HA -0.027 4.529 4.556 0.000 0.000 0.299 483 H C 1.766 177.072 175.328 -0.036 0.000 1.081 483 H CA 1.346 57.378 56.048 -0.027 0.000 1.345 483 H CB -0.079 29.670 29.762 -0.022 0.000 1.393 483 H HN 0.473 nan 8.280 nan 0.000 0.520 484 K N 0.831 121.275 120.400 0.074 0.000 2.031 484 K HA -0.005 4.315 4.320 0.000 0.000 0.205 484 K C 0.428 177.013 176.600 -0.025 0.000 1.049 484 K CA 0.277 56.576 56.287 0.021 0.000 0.939 484 K CB 0.180 32.688 32.500 0.014 0.000 0.717 484 K HN -0.072 nan 8.250 nan 0.000 0.438 485 V N 3.223 123.092 119.914 -0.075 0.000 2.637 485 V HA 0.032 4.152 4.120 0.000 0.000 0.296 485 V C 0.021 176.011 176.094 -0.174 0.000 1.046 485 V CA 0.213 62.417 62.300 -0.159 0.000 1.066 485 V CB 1.117 32.757 31.823 -0.305 0.000 0.968 485 V HN 0.206 nan 8.190 nan 0.000 0.483 486 K N 2.704 123.015 120.400 -0.149 0.000 2.371 486 K HA 0.630 4.950 4.320 0.000 0.000 0.251 486 K C 0.770 177.344 176.600 -0.043 0.000 0.934 486 K CA 0.035 56.268 56.287 -0.090 0.000 0.798 486 K CB 1.731 34.210 32.500 -0.034 0.000 1.204 486 K HN 0.903 nan 8.250 nan 0.000 0.427 487 G N 1.568 110.363 108.800 -0.008 0.000 2.213 487 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 487 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 487 G C -0.346 174.675 174.900 0.201 0.000 0.991 487 G CA 0.815 45.971 45.100 0.095 0.000 0.629 487 G HN 0.669 nan 8.290 nan 0.000 0.517 488 Y N -2.655 117.652 120.300 0.013 0.000 2.725 488 Y HA 0.778 5.328 4.550 0.000 0.000 0.333 488 Y C -0.329 175.579 175.900 0.014 0.000 1.242 488 Y CA -1.271 56.838 58.100 0.014 0.000 1.059 488 Y CB 0.677 39.144 38.460 0.012 0.000 1.306 488 Y HN 0.983 nan 8.280 nan 0.000 0.454 489 A N 1.278 124.163 122.820 0.109 0.000 2.260 489 A HA 0.395 4.715 4.320 0.000 0.000 0.314 489 A C -0.216 177.401 177.584 0.056 0.000 1.257 489 A CA -0.349 51.688 52.037 -0.001 0.000 0.871 489 A CB -0.496 18.523 19.000 0.032 0.000 1.166 489 A HN 0.960 nan 8.150 nan 0.000 0.522 490 N N 1.633 120.283 118.700 -0.084 0.000 2.203 490 N HA 0.103 4.843 4.740 0.000 0.000 0.207 490 N C 0.089 175.570 175.510 -0.049 0.000 1.130 490 N CA -0.214 52.838 53.050 0.004 0.000 0.861 490 N CB 0.402 38.874 38.487 -0.024 0.000 1.005 490 N HN 0.669 nan 8.380 nan 0.000 0.507 491 Q N 0.453 120.187 119.800 -0.111 0.000 2.372 491 Q HA 0.327 4.667 4.340 0.000 0.000 0.273 491 Q C -1.708 174.163 176.000 -0.215 0.000 1.078 491 Q CA -0.709 54.992 55.803 -0.171 0.000 0.806 491 Q CB 2.472 31.072 28.738 -0.230 0.000 1.332 491 Q HN 0.102 nan 8.270 nan 0.000 0.435 492 T N 2.331 116.778 114.554 -0.178 0.000 2.876 492 T HA 0.713 5.063 4.350 0.000 0.000 0.289 492 T C -1.467 173.137 174.700 -0.159 0.000 1.014 492 T CA -0.477 61.519 62.100 -0.173 0.000 0.986 492 T CB 0.898 69.697 68.868 -0.115 0.000 1.021 492 T HN 0.621 nan 8.240 nan 0.000 0.458 493 R N 3.157 123.565 120.500 -0.153 0.000 2.628 493 R HA 0.602 4.942 4.340 0.000 0.000 0.288 493 R C -0.887 175.363 176.300 -0.083 0.000 0.980 493 R CA -0.698 55.337 56.100 -0.108 0.000 0.891 493 R CB 1.951 32.195 30.300 -0.093 0.000 1.188 493 R HN 0.520 nan 8.270 nan 0.000 0.450 494 I N 4.948 125.467 120.570 -0.085 0.000 2.307 494 I HA 0.251 4.421 4.170 0.000 0.000 0.289 494 I C -0.655 175.445 176.117 -0.027 0.000 1.021 494 I CA -0.716 60.530 61.300 -0.090 0.000 1.224 494 I CB 0.597 38.477 38.000 -0.201 0.000 1.376 494 I HN 0.343 nan 8.210 nan 0.000 0.470 495 L N 5.767 127.012 121.223 0.036 0.000 2.334 495 L HA 0.647 4.987 4.340 0.000 0.000 0.276 495 L C -0.558 176.405 176.870 0.155 0.000 1.014 495 L CA -0.900 53.988 54.840 0.079 0.000 0.815 495 L CB 0.944 43.035 42.059 0.052 0.000 1.268 495 L HN 0.301 nan 8.230 nan 0.000 0.428 496 L N 3.169 124.482 121.223 0.150 0.000 2.349 496 L HA 0.587 4.927 4.340 0.000 0.000 0.275 496 L C -0.057 176.844 176.870 0.052 0.000 1.115 496 L CA -0.058 54.854 54.840 0.121 0.000 0.820 496 L CB 1.564 43.681 42.059 0.096 0.000 1.135 496 L HN 0.640 nan 8.230 nan 0.000 0.445 497 V N 2.786 122.710 119.914 0.017 0.000 2.439 497 V HA 0.699 4.819 4.120 0.000 0.000 0.282 497 V C -0.276 175.816 176.094 -0.004 0.000 1.039 497 V CA -0.352 61.954 62.300 0.011 0.000 0.913 497 V CB 1.248 33.078 31.823 0.012 0.000 0.983 497 V HN 0.934 nan 8.190 nan 0.000 0.460 498 E N 0.000 120.202 120.200 0.003 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 498 E CB 0.000 29.702 29.700 0.003 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440