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_D DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH ADHKVKGYAN QTRILLVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.600 174.600 -0.000 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 Q N 0.606 120.389 119.800 -0.028 0.000 2.224 2 Q HA 0.163 4.502 4.340 -0.002 0.000 0.203 2 Q C 1.607 177.621 176.000 0.024 0.000 0.970 2 Q CA 1.785 57.572 55.803 -0.027 0.000 0.865 2 Q CB -0.371 28.323 28.738 -0.073 0.000 0.922 2 Q HN 0.720 nan 8.270 nan 0.000 0.445 3 L N -0.567 120.662 121.223 0.010 0.000 1.994 3 L HA -0.148 4.190 4.340 -0.002 0.000 0.208 3 L C 2.139 179.027 176.870 0.029 0.000 1.071 3 L CA 1.405 56.252 54.840 0.011 0.000 0.745 3 L CB -0.648 41.411 42.059 0.000 0.000 0.892 3 L HN 0.413 nan 8.230 nan 0.000 0.431 4 A N -0.919 121.926 122.820 0.042 0.000 1.877 4 A HA -0.337 3.981 4.320 -0.002 0.000 0.216 4 A C 2.023 179.638 177.584 0.052 0.000 1.186 4 A CA 1.972 54.033 52.037 0.041 0.000 0.620 4 A CB -1.041 17.986 19.000 0.045 0.000 0.822 4 A HN 0.655 nan 8.150 nan 0.000 0.443 5 H N 0.452 119.516 119.070 -0.011 0.000 2.390 5 H HA -0.141 4.414 4.556 -0.002 0.000 0.298 5 H C 1.896 177.214 175.328 -0.016 0.000 1.106 5 H CA 2.065 58.108 56.048 -0.008 0.000 1.297 5 H CB -0.089 29.667 29.762 -0.011 0.000 1.375 5 H HN 0.420 nan 8.280 nan 0.000 0.509 6 N N 0.173 118.875 118.700 0.004 0.000 2.272 6 N HA -0.126 4.613 4.740 -0.002 0.000 0.185 6 N C 1.853 177.309 175.510 -0.091 0.000 1.014 6 N CA 1.101 54.116 53.050 -0.059 0.000 0.870 6 N CB -0.159 38.316 38.487 -0.020 0.000 0.975 6 N HN 0.450 nan 8.380 nan 0.000 0.433 7 L N 0.326 121.509 121.223 -0.067 0.000 2.217 7 L HA -0.065 4.274 4.340 -0.002 0.000 0.211 7 L C 2.185 179.014 176.870 -0.068 0.000 1.107 7 L CA 1.221 56.031 54.840 -0.049 0.000 0.783 7 L CB -0.581 41.464 42.059 -0.023 0.000 0.919 7 L HN 0.264 nan 8.230 nan 0.000 0.442 8 T N -2.478 112.001 114.554 -0.125 0.000 3.100 8 T HA 0.138 4.487 4.350 -0.002 0.000 0.253 8 T C 0.772 175.389 174.700 -0.138 0.000 1.118 8 T CA -0.171 61.853 62.100 -0.126 0.000 1.058 8 T CB -0.313 68.464 68.868 -0.152 0.000 0.953 8 T HN 0.041 nan 8.240 nan 0.000 0.515 9 L N 1.848 122.972 121.223 -0.164 0.000 2.452 9 L HA 0.526 4.864 4.340 -0.002 0.000 0.267 9 L C 0.495 177.347 176.870 -0.030 0.000 1.188 9 L CA -0.545 54.233 54.840 -0.103 0.000 0.821 9 L CB 0.920 42.922 42.059 -0.095 0.000 1.102 9 L HN 0.151 nan 8.230 nan 0.000 0.470 10 S N 0.994 116.697 115.700 0.004 0.000 2.541 10 S HA 0.383 4.851 4.470 -0.002 0.000 0.280 10 S C 0.712 175.335 174.600 0.038 0.000 1.112 10 S CA -0.898 57.327 58.200 0.042 0.000 0.925 10 S CB 1.426 64.676 63.200 0.083 0.000 1.067 10 S HN 0.612 nan 8.310 nan 0.000 0.479 11 I N 1.062 121.641 120.570 0.014 0.000 2.454 11 I HA 0.054 4.222 4.170 -0.002 0.000 0.254 11 I C 0.763 176.789 176.117 -0.151 0.000 1.156 11 I CA 1.634 62.882 61.300 -0.087 0.000 1.433 11 I CB -0.315 37.582 38.000 -0.172 0.000 1.082 11 I HN 0.541 nan 8.210 nan 0.000 0.432 12 F N 2.042 121.997 119.950 0.007 0.000 2.773 12 F HA 0.187 4.713 4.527 -0.002 0.000 0.304 12 F C 0.462 176.267 175.800 0.008 0.000 1.129 12 F CA -0.396 57.608 58.000 0.007 0.000 1.378 12 F CB -0.501 38.502 39.000 0.004 0.000 1.095 12 F HN 0.061 nan 8.300 nan 0.000 0.565 13 D N 2.575 123.057 120.400 0.136 0.000 2.424 13 D HA 0.078 4.717 4.640 -0.002 0.000 0.244 13 D C -1.979 174.369 176.300 0.079 0.000 1.134 13 D CA -1.193 52.864 54.000 0.096 0.000 0.881 13 D CB 0.239 41.077 40.800 0.064 0.000 1.191 13 D HN 0.052 nan 8.370 nan 0.000 0.445 14 P HA 0.045 nan 4.420 nan 0.000 0.275 14 P C -0.011 177.314 177.300 0.043 0.000 1.227 14 P CA -0.535 62.601 63.100 0.060 0.000 0.781 14 P CB 0.808 32.544 31.700 0.060 0.000 0.906 15 V N 0.627 120.558 119.914 0.027 0.000 3.385 15 V HA 0.644 4.762 4.120 -0.002 0.000 0.301 15 V C 0.451 176.553 176.094 0.014 0.000 1.082 15 V CA -0.710 61.596 62.300 0.011 0.000 1.085 15 V CB -0.177 31.640 31.823 -0.009 0.000 1.152 15 V HN 0.754 nan 8.190 nan 0.000 0.465 16 A N 1.717 124.527 122.820 -0.017 0.000 2.346 16 A HA 0.304 4.623 4.320 -0.002 0.000 0.252 16 A C 1.119 178.729 177.584 0.044 0.000 1.089 16 A CA 0.036 52.068 52.037 -0.009 0.000 0.797 16 A CB -0.322 18.589 19.000 -0.150 0.000 1.047 16 A HN 1.128 nan 8.150 nan 0.000 0.494 17 N N -0.922 117.867 118.700 0.148 0.000 2.461 17 N HA 0.079 4.817 4.740 -0.002 0.000 0.188 17 N C -0.337 175.366 175.510 0.322 0.000 1.134 17 N CA 0.334 53.514 53.050 0.216 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 -1.302 119.030 120.300 0.054 0.000 2.534 18 Y HA 0.499 5.047 4.550 -0.002 0.000 0.345 18 Y C -1.099 174.812 175.900 0.018 0.000 1.031 18 Y CA -1.626 56.496 58.100 0.037 0.000 1.022 18 Y CB 1.250 39.651 38.460 -0.099 0.000 1.292 18 Y HN -0.227 nan 8.280 nan 0.000 0.459 19 R N 2.772 123.266 120.500 -0.010 0.000 2.265 19 R HA 0.681 5.020 4.340 -0.002 0.000 0.328 19 R C 0.166 176.460 176.300 -0.009 0.000 0.969 19 R CA 0.230 56.272 56.100 -0.097 0.000 0.832 19 R CB 1.433 31.722 30.300 -0.019 0.000 1.139 19 R HN 1.071 nan 8.270 nan 0.000 0.457 20 A N 4.407 127.169 122.820 -0.096 0.000 1.873 20 A HA 0.049 4.368 4.320 -0.002 0.000 0.215 20 A C 0.989 178.593 177.584 0.033 0.000 1.186 20 A CA 1.269 53.329 52.037 0.039 0.000 0.616 20 A CB -0.341 18.667 19.000 0.014 0.000 0.823 20 A HN 0.772 nan 8.150 nan 0.000 0.442 21 A N 0.197 123.016 122.820 -0.002 0.000 2.386 21 A HA 0.531 4.849 4.320 -0.002 0.000 0.248 21 A C 0.297 177.894 177.584 0.022 0.000 1.082 21 A CA -0.368 51.672 52.037 0.004 0.000 0.789 21 A CB 0.207 19.198 19.000 -0.015 0.000 1.025 21 A HN 0.412 nan 8.150 nan 0.000 0.490 22 R N 0.738 121.255 120.500 0.028 0.000 2.589 22 R HA 0.581 4.920 4.340 -0.002 0.000 0.293 22 R C -1.153 175.170 176.300 0.039 0.000 0.963 22 R CA -0.445 55.679 56.100 0.040 0.000 0.905 22 R CB 1.344 31.674 30.300 0.050 0.000 1.144 22 R HN 0.676 nan 8.270 nan 0.000 0.459 23 I N 3.434 124.032 120.570 0.046 0.000 2.377 23 I HA 0.431 4.599 4.170 -0.002 0.000 0.293 23 I C 0.150 176.305 176.117 0.064 0.000 0.987 23 I CA -0.586 60.743 61.300 0.048 0.000 1.185 23 I CB 1.495 39.521 38.000 0.043 0.000 1.341 23 I HN 0.296 nan 8.210 nan 0.000 0.455 24 I N 5.053 125.666 120.570 0.072 0.000 2.404 24 I HA 0.439 4.608 4.170 -0.002 0.000 0.293 24 I C -0.826 175.347 176.117 0.094 0.000 0.992 24 I CA -0.473 60.888 61.300 0.102 0.000 1.149 24 I CB 1.695 39.779 38.000 0.139 0.000 1.315 24 I HN 0.514 nan 8.210 nan 0.000 0.446 25 C N 3.431 122.789 119.300 0.098 0.000 2.408 25 C HA 0.494 4.952 4.460 -0.002 0.000 0.321 25 C C 0.455 175.507 174.990 0.104 0.000 1.245 25 C CA -0.579 58.492 59.018 0.087 0.000 1.523 25 C CB 1.489 29.270 27.740 0.069 0.000 2.178 25 C HN 0.697 nan 8.230 nan 0.000 0.488 26 T N 4.583 119.200 114.554 0.104 0.000 2.817 26 T HA 0.407 4.756 4.350 -0.002 0.000 0.293 26 T C 0.039 174.805 174.700 0.110 0.000 0.964 26 T CA -0.161 62.012 62.100 0.122 0.000 1.085 26 T CB 0.286 69.226 68.868 0.120 0.000 0.921 26 T HN 0.383 nan 8.240 nan 0.000 0.502 27 I N 3.423 124.075 120.570 0.137 0.000 2.312 27 I HA 0.548 4.717 4.170 -0.002 0.000 0.290 27 I C 0.840 177.065 176.117 0.180 0.000 1.008 27 I CA -0.233 61.147 61.300 0.133 0.000 1.226 27 I CB 0.495 38.566 38.000 0.119 0.000 1.371 27 I HN 0.791 nan 8.210 nan 0.000 0.468 28 G N 6.975 115.859 108.800 0.140 0.000 3.222 28 G HA2 0.548 4.507 3.960 -0.002 0.000 0.263 28 G HA3 0.548 4.507 3.960 -0.002 0.000 0.263 28 G C -2.408 172.581 174.900 0.147 0.000 1.312 28 G CA -0.622 44.569 45.100 0.153 0.000 0.934 28 G HN 0.251 nan 8.290 nan 0.000 0.577 29 P HA -0.015 nan 4.420 nan 0.000 0.216 29 P C 2.056 179.385 177.300 0.048 0.000 1.150 29 P CA 1.550 64.705 63.100 0.092 0.000 0.837 29 P CB 0.153 31.873 31.700 0.033 0.000 0.786 30 S N -1.156 114.559 115.700 0.026 0.000 2.419 30 S HA -0.082 4.387 4.470 -0.002 0.000 0.233 30 S C 1.452 176.062 174.600 0.017 0.000 1.016 30 S CA 1.866 60.072 58.200 0.009 0.000 0.974 30 S CB -0.922 62.274 63.200 -0.007 0.000 0.786 30 S HN 0.375 nan 8.310 nan 0.000 0.492 31 T N -1.630 112.944 114.554 0.033 0.000 3.091 31 T HA 0.300 4.648 4.350 -0.002 0.000 0.277 31 T C 1.107 175.822 174.700 0.025 0.000 0.996 31 T CA -0.359 61.760 62.100 0.031 0.000 0.897 31 T CB 0.230 69.121 68.868 0.038 0.000 1.109 31 T HN 0.178 nan 8.240 nan 0.000 0.534 32 Q N 2.241 122.052 119.800 0.019 0.000 2.167 32 Q HA -0.002 4.337 4.340 -0.002 0.000 0.202 32 Q C 1.176 177.157 176.000 -0.033 0.000 0.970 32 Q CA 0.798 56.587 55.803 -0.023 0.000 0.855 32 Q CB 0.022 28.716 28.738 -0.072 0.000 0.911 32 Q HN 0.669 nan 8.270 nan 0.000 0.438 33 S N -1.078 114.612 115.700 -0.016 0.000 2.572 33 S HA 0.037 4.506 4.470 -0.002 0.000 0.279 33 S C 1.240 175.834 174.600 -0.009 0.000 1.341 33 S CA -0.509 57.682 58.200 -0.015 0.000 1.043 33 S CB 1.484 64.680 63.200 -0.007 0.000 0.887 33 S HN 0.113 nan 8.310 nan 0.000 0.516 34 V N 2.257 122.164 119.914 -0.011 0.000 2.407 34 V HA -0.117 4.001 4.120 -0.002 0.000 0.248 34 V C 2.787 178.882 176.094 0.001 0.000 1.055 34 V CA 2.376 64.673 62.300 -0.006 0.000 1.049 34 V CB -1.160 30.659 31.823 -0.007 0.000 0.662 34 V HN 0.957 nan 8.190 nan 0.000 0.455 35 E N 0.319 120.519 120.200 0.001 0.000 2.077 35 E HA -0.150 4.198 4.350 -0.002 0.000 0.193 35 E C 2.218 178.824 176.600 0.009 0.000 0.989 35 E CA 1.509 57.912 56.400 0.005 0.000 0.800 35 E CB -0.530 29.173 29.700 0.004 0.000 0.746 35 E HN 0.547 nan 8.360 nan 0.000 0.452 36 A N 0.180 123.005 122.820 0.008 0.000 1.902 36 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 36 A C 2.263 179.857 177.584 0.018 0.000 1.181 36 A CA 1.243 53.288 52.037 0.013 0.000 0.623 36 A CB -0.681 18.326 19.000 0.011 0.000 0.818 36 A HN 0.295 nan 8.150 nan 0.000 0.443 37 L N -1.182 120.050 121.223 0.015 0.000 2.083 37 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 37 L C 2.593 179.475 176.870 0.020 0.000 1.083 37 L CA 1.708 56.559 54.840 0.018 0.000 0.752 37 L CB -0.353 41.713 42.059 0.013 0.000 0.899 37 L HN 0.322 nan 8.230 nan 0.000 0.433 38 K N -0.025 120.385 120.400 0.017 0.000 2.097 38 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 38 K C 2.054 178.667 176.600 0.022 0.000 1.049 38 K CA 1.275 57.573 56.287 0.018 0.000 0.933 38 K CB -0.422 32.086 32.500 0.014 0.000 0.717 38 K HN 0.348 nan 8.250 nan 0.000 0.442 39 G N 0.501 109.314 108.800 0.023 0.000 2.418 39 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.217 39 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.217 39 G C 1.298 176.217 174.900 0.032 0.000 1.158 39 G CA 0.510 45.626 45.100 0.027 0.000 0.771 39 G HN 0.092 nan 8.290 nan 0.000 0.545 40 L N 0.469 121.711 121.223 0.033 0.000 2.046 40 L HA 0.108 4.447 4.340 -0.002 0.000 0.208 40 L C 2.788 179.682 176.870 0.038 0.000 1.077 40 L CA 1.082 55.945 54.840 0.038 0.000 0.747 40 L CB -0.519 41.563 42.059 0.038 0.000 0.896 40 L HN 0.205 nan 8.230 nan 0.000 0.432 41 I N -1.252 119.339 120.570 0.035 0.000 2.226 41 I HA -0.332 3.837 4.170 -0.002 0.000 0.245 41 I C 2.452 178.592 176.117 0.038 0.000 1.100 41 I CA 1.141 62.464 61.300 0.037 0.000 1.374 41 I CB -0.202 37.818 38.000 0.033 0.000 1.057 41 I HN 0.368 nan 8.210 nan 0.000 0.413 42 Q N -0.235 119.585 119.800 0.034 0.000 2.167 42 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 42 Q C 2.305 178.324 176.000 0.032 0.000 0.970 42 Q CA 1.504 57.326 55.803 0.032 0.000 0.855 42 Q CB -0.087 28.668 28.738 0.027 0.000 0.911 42 Q HN 0.407 nan 8.270 nan 0.000 0.438 43 S N -1.060 114.660 115.700 0.034 0.000 2.453 43 S HA 0.031 4.500 4.470 -0.002 0.000 0.231 43 S C 1.168 175.790 174.600 0.036 0.000 1.005 43 S CA 0.911 59.131 58.200 0.034 0.000 0.949 43 S CB 0.395 63.619 63.200 0.040 0.000 0.774 43 S HN 0.657 nan 8.310 nan 0.000 0.510 44 G N 1.072 109.896 108.800 0.040 0.000 2.174 44 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.140 44 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.140 44 G C -0.047 174.882 174.900 0.048 0.000 1.031 44 G CA -0.201 44.925 45.100 0.044 0.000 0.728 44 G HN 0.408 nan 8.290 nan 0.000 0.496 45 M N 1.349 120.978 119.600 0.048 0.000 2.188 45 M HA 0.599 5.078 4.480 -0.002 0.000 0.354 45 M C 0.940 177.272 176.300 0.053 0.000 1.342 45 M CA 0.421 55.752 55.300 0.052 0.000 1.117 45 M CB 0.998 33.629 32.600 0.051 0.000 1.670 45 M HN -0.031 nan 8.290 nan 0.000 0.466 46 S N 3.315 119.050 115.700 0.058 0.000 2.506 46 S HA 0.231 4.700 4.470 -0.002 0.000 0.219 46 S C -0.045 174.589 174.600 0.057 0.000 1.031 46 S CA -0.315 57.920 58.200 0.058 0.000 0.911 46 S CB 0.494 63.731 63.200 0.062 0.000 0.812 46 S HN 0.642 nan 8.310 nan 0.000 0.497 47 V N 1.626 121.580 119.914 0.067 0.000 2.638 47 V HA 0.779 4.898 4.120 -0.002 0.000 0.306 47 V C -0.665 175.471 176.094 0.072 0.000 1.052 47 V CA -1.129 61.214 62.300 0.071 0.000 0.885 47 V CB 1.456 33.347 31.823 0.114 0.000 0.999 47 V HN 0.259 nan 8.190 nan 0.000 0.424 48 A N 4.589 127.438 122.820 0.048 0.000 2.276 48 A HA 0.802 5.120 4.320 -0.002 0.000 0.316 48 A C -0.139 177.471 177.584 0.043 0.000 1.229 48 A CA -0.619 51.451 52.037 0.055 0.000 0.851 48 A CB 0.710 19.737 19.000 0.046 0.000 1.165 48 A HN 0.867 nan 8.150 nan 0.000 0.513 49 R N 3.291 123.842 120.500 0.085 0.000 2.338 49 R HA 0.634 4.973 4.340 -0.002 0.000 0.317 49 R C -1.059 175.315 176.300 0.123 0.000 0.968 49 R CA -0.384 55.767 56.100 0.085 0.000 0.849 49 R CB 0.749 31.175 30.300 0.209 0.000 1.128 49 R HN 0.783 nan 8.270 nan 0.000 0.448 50 M N 3.550 123.213 119.600 0.104 0.000 2.205 50 M HA 0.254 4.733 4.480 -0.002 0.000 0.344 50 M C -0.411 175.987 176.300 0.163 0.000 1.085 50 M CA -0.855 54.542 55.300 0.161 0.000 1.001 50 M CB 1.669 34.354 32.600 0.141 0.000 1.626 50 M HN 0.409 nan 8.290 nan 0.000 0.442 51 N N 2.151 120.994 118.700 0.238 0.000 2.426 51 N HA 0.259 4.998 4.740 -0.002 0.000 0.257 51 N C -0.572 175.088 175.510 0.250 0.000 1.002 51 N CA -0.248 52.964 53.050 0.270 0.000 0.942 51 N CB 0.567 39.251 38.487 0.329 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 -0.040 0.000 2.811 52 F HA 0.128 4.654 4.527 -0.002 0.000 0.301 52 F C 2.068 177.879 175.800 0.018 0.000 1.151 52 F CA 0.161 58.155 58.000 -0.011 0.000 1.412 52 F CB 0.075 39.036 39.000 -0.064 0.000 1.113 52 F HN 0.459 nan 8.300 nan 0.000 0.579 53 S N -1.662 114.062 115.700 0.041 0.000 2.481 53 S HA -0.054 4.415 4.470 -0.002 0.000 0.231 53 S C 0.148 174.480 174.600 -0.447 0.000 0.996 53 S CA 0.684 58.736 58.200 -0.246 0.000 0.942 53 S CB -0.402 62.549 63.200 -0.415 0.000 0.768 53 S HN 0.392 nan 8.310 nan 0.000 0.520 54 H N -1.142 117.971 119.070 0.072 0.000 2.797 54 H HA 0.608 5.163 4.556 -0.002 0.000 0.372 54 H C 0.669 175.947 175.328 -0.083 0.000 1.168 54 H CA -0.084 55.949 56.048 -0.024 0.000 1.163 54 H CB 1.366 31.106 29.762 -0.036 0.000 1.778 54 H HN 0.218 nan 8.280 nan 0.000 0.551 55 G N 0.623 109.318 108.800 -0.174 0.000 2.642 55 G HA2 0.053 4.012 3.960 -0.002 0.000 0.231 55 G HA3 0.053 4.012 3.960 -0.002 0.000 0.231 55 G C -0.488 174.261 174.900 -0.251 0.000 1.338 55 G CA -0.214 44.623 45.100 -0.438 0.000 0.883 55 G HN 1.276 nan 8.290 nan 0.000 0.570 56 S N -3.300 112.243 115.700 -0.261 0.000 2.672 56 S HA 0.647 5.116 4.470 -0.002 0.000 0.271 56 S C 0.525 175.082 174.600 -0.072 0.000 1.171 56 S CA 0.322 58.445 58.200 -0.128 0.000 0.817 56 S CB 1.248 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 -0.261 0.000 2.387 57 H HA -0.039 4.516 4.556 -0.002 0.000 0.299 57 H C 1.983 177.213 175.328 -0.165 0.000 1.090 57 H CA 1.621 57.398 56.048 -0.451 0.000 1.332 57 H CB 0.149 29.553 29.762 -0.596 0.000 1.386 57 H HN 0.769 nan 8.280 nan 0.000 0.516 58 E N 0.581 120.815 120.200 0.057 0.000 2.051 58 E HA -0.218 4.130 4.350 -0.002 0.000 0.192 58 E C 1.938 178.564 176.600 0.043 0.000 0.991 58 E CA 0.933 57.373 56.400 0.068 0.000 0.799 58 E CB -0.079 29.648 29.700 0.044 0.000 0.748 58 E HN 0.455 nan 8.360 nan 0.000 0.449 59 Y N 0.757 120.970 120.300 -0.145 0.000 2.145 59 Y HA -0.248 4.301 4.550 -0.002 0.000 0.286 59 Y C 2.287 178.067 175.900 -0.200 0.000 1.145 59 Y CA 2.071 60.039 58.100 -0.219 0.000 1.148 59 Y CB -0.189 38.046 38.460 -0.375 0.000 0.981 59 Y HN 0.199 nan 8.280 nan 0.000 0.507 60 H N -0.700 118.387 119.070 0.029 0.000 2.423 60 H HA -0.138 4.416 4.556 -0.002 0.000 0.297 60 H C 2.062 177.445 175.328 0.092 0.000 1.075 60 H CA 1.585 57.640 56.048 0.011 0.000 1.342 60 H CB -0.281 29.417 29.762 -0.106 0.000 1.395 60 H HN 0.401 nan 8.280 nan 0.000 0.530 61 Q N 0.719 120.668 119.800 0.247 0.000 2.084 61 Q HA -0.094 4.245 4.340 -0.002 0.000 0.202 61 Q C 2.075 178.116 176.000 0.068 0.000 0.978 61 Q CA 1.971 57.915 55.803 0.235 0.000 0.844 61 Q CB -0.225 28.674 28.738 0.269 0.000 0.898 61 Q HN 0.299 nan 8.270 nan 0.000 0.426 62 T N -0.418 114.114 114.554 -0.037 0.000 2.746 62 T HA -0.137 4.211 4.350 -0.002 0.000 0.267 62 T C 1.717 176.354 174.700 -0.105 0.000 1.039 62 T CA 1.700 63.738 62.100 -0.104 0.000 1.142 62 T CB -0.578 68.159 68.868 -0.219 0.000 0.866 62 T HN 0.374 nan 8.240 nan 0.000 0.444 63 T N 1.938 116.418 114.554 -0.123 0.000 2.746 63 T HA 0.039 4.388 4.350 -0.002 0.000 0.267 63 T C 1.969 176.674 174.700 0.009 0.000 1.039 63 T CA 0.854 62.920 62.100 -0.056 0.000 1.142 63 T CB -0.391 68.484 68.868 0.011 0.000 0.866 63 T HN 0.321 nan 8.240 nan 0.000 0.444 64 I N 1.514 122.111 120.570 0.046 0.000 2.179 64 I HA -0.199 3.970 4.170 -0.002 0.000 0.242 64 I C 2.339 178.459 176.117 0.005 0.000 1.088 64 I CA 0.985 62.307 61.300 0.036 0.000 1.357 64 I CB -0.323 37.707 38.000 0.050 0.000 1.051 64 I HN 0.174 nan 8.210 nan 0.000 0.409 65 N N 1.035 119.735 118.700 0.001 0.000 2.142 65 N HA -0.151 4.588 4.740 -0.002 0.000 0.186 65 N C 1.552 177.053 175.510 -0.015 0.000 1.023 65 N CA 1.253 54.297 53.050 -0.010 0.000 0.852 65 N CB -0.689 37.792 38.487 -0.009 0.000 0.998 65 N HN 0.315 nan 8.380 nan 0.000 0.424 66 N N 0.419 119.107 118.700 -0.020 0.000 2.166 66 N HA -0.066 4.673 4.740 -0.002 0.000 0.186 66 N C 1.785 177.289 175.510 -0.010 0.000 1.019 66 N CA 0.433 53.471 53.050 -0.020 0.000 0.856 66 N CB -0.499 37.968 38.487 -0.033 0.000 0.993 66 N HN 0.041 nan 8.380 nan 0.000 0.426 67 V N 0.988 120.899 119.914 -0.005 0.000 2.307 67 V HA -0.171 3.948 4.120 -0.002 0.000 0.245 67 V C 2.272 178.363 176.094 -0.005 0.000 1.045 67 V CA 1.500 63.800 62.300 0.001 0.000 1.024 67 V CB -0.352 31.476 31.823 0.008 0.000 0.651 67 V HN 0.220 nan 8.190 nan 0.000 0.449 68 R N -0.440 120.053 120.500 -0.011 0.000 2.081 68 R HA -0.197 4.141 4.340 -0.002 0.000 0.235 68 R C 2.464 178.755 176.300 -0.015 0.000 1.131 68 R CA 1.741 57.830 56.100 -0.018 0.000 0.960 68 R CB -0.349 29.936 30.300 -0.025 0.000 0.856 68 R HN 0.574 nan 8.270 nan 0.000 0.436 69 Q N 0.074 119.866 119.800 -0.013 0.000 2.084 69 Q HA -0.145 4.193 4.340 -0.002 0.000 0.202 69 Q C 2.000 177.997 176.000 -0.005 0.000 0.978 69 Q CA 1.643 57.440 55.803 -0.010 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 0.687 123.505 122.820 -0.003 0.000 1.898 70 A HA -0.094 4.225 4.320 -0.002 0.000 0.216 70 A C 2.255 179.842 177.584 0.005 0.000 1.181 70 A CA 1.617 53.655 52.037 0.002 0.000 0.620 70 A CB -0.873 18.130 19.000 0.005 0.000 0.819 70 A HN 0.537 nan 8.150 nan 0.000 0.442 71 A N -0.127 122.694 122.820 0.003 0.000 1.902 71 A HA 0.174 4.493 4.320 -0.002 0.000 0.217 71 A C 2.496 180.082 177.584 0.002 0.000 1.181 71 A CA 2.038 54.077 52.037 0.004 0.000 0.623 71 A CB -0.987 18.012 19.000 -0.001 0.000 0.818 71 A HN 1.037 nan 8.150 nan 0.000 0.443 72 A N -0.335 122.482 122.820 -0.005 0.000 1.902 72 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 72 A C 1.905 179.489 177.584 0.001 0.000 1.181 72 A CA 1.702 53.735 52.037 -0.006 0.000 0.623 72 A CB -0.521 18.471 19.000 -0.012 0.000 0.818 72 A HN 0.616 nan 8.150 nan 0.000 0.443 73 E N -0.745 119.456 120.200 0.002 0.000 2.204 73 E HA -0.044 4.305 4.350 -0.002 0.000 0.195 73 E C 1.247 177.853 176.600 0.010 0.000 0.990 73 E CA 0.713 57.116 56.400 0.005 0.000 0.821 73 E CB -0.088 29.614 29.700 0.004 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 4.576 4.340 -0.002 0.000 0.235 74 L C 0.871 177.757 176.870 0.027 0.000 1.127 74 L CA -0.006 54.846 54.840 0.020 0.000 0.914 74 L CB 0.572 42.644 42.059 0.022 0.000 1.193 74 L HN 0.168 nan 8.230 nan 0.000 0.502 75 G N 1.693 110.507 108.800 0.023 0.000 2.338 75 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.296 75 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.296 75 G C -0.046 174.878 174.900 0.041 0.000 1.040 75 G CA 0.508 45.626 45.100 0.031 0.000 1.004 75 G HN 0.285 nan 8.290 nan 0.000 0.509 76 V N -3.843 116.089 119.914 0.031 0.000 3.130 76 V HA 0.788 4.907 4.120 -0.002 0.000 0.310 76 V C -0.337 175.767 176.094 0.016 0.000 1.158 76 V CA -1.959 60.363 62.300 0.037 0.000 1.029 76 V CB 2.249 34.099 31.823 0.045 0.000 1.057 76 V HN 0.160 nan 8.190 nan 0.000 0.436 77 N N 2.145 120.854 118.700 0.015 0.000 2.424 77 N HA 0.596 5.335 4.740 -0.002 0.000 0.271 77 N C -1.380 174.134 175.510 0.006 0.000 0.985 77 N CA -0.326 52.720 53.050 -0.006 0.000 0.921 77 N CB 1.994 40.469 38.487 -0.020 0.000 1.149 77 N HN 0.574 nan 8.380 nan 0.000 0.492 78 I N 1.579 122.148 120.570 -0.001 0.000 2.406 78 I HA 0.319 4.487 4.170 -0.002 0.000 0.290 78 I C 0.573 176.689 176.117 -0.002 0.000 0.999 78 I CA -1.070 60.236 61.300 0.009 0.000 1.124 78 I CB 1.089 39.097 38.000 0.013 0.000 1.289 78 I HN 0.378 nan 8.210 nan 0.000 0.441 79 A N 7.585 130.408 122.820 0.005 0.000 2.445 79 A HA 0.552 4.871 4.320 -0.002 0.000 0.242 79 A C -0.087 177.485 177.584 -0.021 0.000 1.075 79 A CA 0.006 52.038 52.037 -0.009 0.000 0.777 79 A CB 0.206 19.209 19.000 0.006 0.000 1.013 79 A HN 0.648 nan 8.150 nan 0.000 0.493 80 I N 1.428 121.969 120.570 -0.048 0.000 2.406 80 I HA 0.515 4.684 4.170 -0.002 0.000 0.290 80 I C 0.399 176.433 176.117 -0.138 0.000 0.999 80 I CA -0.131 61.130 61.300 -0.064 0.000 1.124 80 I CB 1.845 39.816 38.000 -0.048 0.000 1.289 80 I HN 0.704 nan 8.210 nan 0.000 0.441 81 A N 7.356 130.051 122.820 -0.208 0.000 2.342 81 A HA 0.709 5.028 4.320 -0.002 0.000 0.323 81 A C -1.080 176.278 177.584 -0.377 0.000 1.125 81 A CA -0.525 51.239 52.037 -0.455 0.000 0.785 81 A CB 1.320 19.772 19.000 -0.913 0.000 1.221 81 A HN 0.752 nan 8.150 nan 0.000 0.463 82 L N 2.474 123.467 121.223 -0.382 0.000 2.280 82 L HA 0.405 4.744 4.340 -0.002 0.000 0.287 82 L C -0.927 175.781 176.870 -0.270 0.000 1.023 82 L CA -0.523 54.131 54.840 -0.310 0.000 0.819 82 L CB 0.961 42.786 42.059 -0.389 0.000 1.212 82 L HN 0.685 nan 8.230 nan 0.000 0.420 83 D N 4.289 124.626 120.400 -0.104 0.000 2.456 83 D HA 0.125 4.763 4.640 -0.002 0.000 0.219 83 D C 0.010 176.363 176.300 0.088 0.000 1.126 83 D CA -0.152 53.895 54.000 0.078 0.000 0.890 83 D CB 1.089 42.017 40.800 0.214 0.000 1.025 83 D HN 0.615 nan 8.370 nan 0.000 0.511 84 T N 0.595 115.167 114.554 0.031 0.000 2.900 84 T HA 0.044 4.393 4.350 -0.002 0.000 0.307 84 T C 1.322 176.080 174.700 0.097 0.000 1.065 84 T CA -0.376 61.748 62.100 0.039 0.000 1.105 84 T CB 1.951 70.821 68.868 0.004 0.000 0.979 84 T HN 0.356 nan 8.240 nan 0.000 0.544 85 K N 1.930 122.396 120.400 0.110 0.000 2.025 85 K HA 0.158 4.477 4.320 -0.002 0.000 0.207 85 K C 1.181 177.794 176.600 0.021 0.000 1.049 85 K CA 1.095 57.411 56.287 0.048 0.000 0.933 85 K CB -1.006 31.519 32.500 0.041 0.000 0.714 85 K HN 1.191 nan 8.250 nan 0.000 0.438 86 G N 0.864 109.688 108.800 0.040 0.000 2.829 86 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.628 86 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.628 86 G C -2.706 172.201 174.900 0.012 0.000 1.412 86 G CA -0.465 44.661 45.100 0.043 0.000 0.864 86 G HN 0.219 nan 8.290 nan 0.000 0.544 87 P HA 0.316 nan 4.420 nan 0.000 0.271 87 P C -0.287 176.946 177.300 -0.111 0.000 1.216 87 P CA 0.518 63.619 63.100 0.000 0.000 0.771 87 P CB 0.857 32.601 31.700 0.075 0.000 0.864 88 E N 1.931 122.070 120.200 -0.101 0.000 2.288 88 E HA 0.508 4.857 4.350 -0.002 0.000 0.268 88 E C -0.442 176.092 176.600 -0.110 0.000 0.885 88 E CA -0.881 55.434 56.400 -0.141 0.000 0.767 88 E CB 1.932 31.578 29.700 -0.090 0.000 1.220 88 E HN 0.375 nan 8.360 nan 0.000 0.427 89 I N 2.614 123.107 120.570 -0.129 0.000 2.336 89 I HA 0.385 4.553 4.170 -0.002 0.000 0.292 89 I C 0.075 176.182 176.117 -0.017 0.000 0.991 89 I CA -0.465 60.793 61.300 -0.071 0.000 1.227 89 I CB 0.792 38.737 38.000 -0.092 0.000 1.366 89 I HN 0.225 nan 8.210 nan 0.000 0.466 90 R N 3.140 123.647 120.500 0.012 0.000 2.795 90 R HA 0.469 4.807 4.340 -0.002 0.000 0.275 90 R C -0.312 176.024 176.300 0.061 0.000 0.981 90 R CA -0.752 55.376 56.100 0.046 0.000 0.917 90 R CB 2.543 32.872 30.300 0.047 0.000 1.202 90 R HN 0.725 nan 8.270 nan 0.000 0.469 91 T N -1.122 113.504 114.554 0.120 0.000 2.766 91 T HA 0.290 4.639 4.350 -0.002 0.000 0.295 91 T C 0.921 175.692 174.700 0.119 0.000 1.024 91 T CA -0.324 61.877 62.100 0.168 0.000 1.018 91 T CB 1.030 70.057 68.868 0.265 0.000 1.002 91 T HN 0.614 nan 8.240 nan 0.000 0.532 92 G N -0.016 108.877 108.800 0.154 0.000 2.504 92 G HA2 0.441 4.399 3.960 -0.002 0.000 0.257 92 G HA3 0.441 4.399 3.960 -0.002 0.000 0.257 92 G C -0.383 174.364 174.900 -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 4.765 4.340 -0.002 0.000 0.242 93 Q C -1.344 174.347 176.000 -0.514 0.000 0.932 93 Q CA 0.015 55.647 55.803 -0.285 0.000 0.891 93 Q CB 1.597 30.276 28.738 -0.099 0.000 1.222 93 Q HN 0.340 nan 8.270 nan 0.000 0.453 94 F N -0.303 119.667 119.950 0.033 0.000 2.458 94 F HA 0.301 4.827 4.527 -0.003 0.000 0.330 94 F C 0.214 176.028 175.800 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 39.934 39.000 -0.039 0.000 1.170 94 F HN 0.173 nan 8.300 nan 0.000 0.478 95 V N 2.050 122.095 119.914 0.218 0.000 2.673 95 V HA 0.299 4.418 4.120 -0.002 0.000 0.303 95 V C 0.969 177.127 176.094 0.107 0.000 1.046 95 V CA 1.051 63.426 62.300 0.126 0.000 1.126 95 V CB 0.366 32.254 31.823 0.109 0.000 0.934 95 V HN 1.072 nan 8.190 nan 0.000 0.487 96 G N 3.581 112.422 108.800 0.068 0.000 2.155 96 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.257 96 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.257 96 G C 1.192 176.122 174.900 0.050 0.000 0.983 96 G CA 0.692 45.820 45.100 0.047 0.000 0.676 96 G HN 2.264 nan 8.290 nan 0.000 0.528 97 G N -1.117 107.729 108.800 0.076 0.000 2.284 97 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.261 97 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.261 97 G C 0.151 175.118 174.900 0.111 0.000 0.997 97 G CA 1.350 46.499 45.100 0.081 0.000 0.621 97 G HN 1.740 nan 8.290 nan 0.000 0.534 98 D N -0.718 119.732 120.400 0.084 0.000 2.579 98 D HA 0.808 5.447 4.640 -0.002 0.000 0.257 98 D C -0.563 175.644 176.300 -0.154 0.000 1.176 98 D CA 0.547 54.529 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 1.005 123.572 122.820 -0.422 0.000 2.480 99 A HA 0.507 4.826 4.320 -0.002 0.000 0.289 99 A C -1.558 175.771 177.584 -0.426 0.000 1.044 99 A CA -0.625 51.117 52.037 -0.492 0.000 0.761 99 A CB 1.325 19.783 19.000 -0.902 0.000 1.289 99 A HN 0.330 nan 8.150 nan 0.000 0.401 100 V N 4.623 124.388 119.914 -0.248 0.000 2.322 100 V HA 0.234 4.353 4.120 -0.002 0.000 0.258 100 V C -0.042 175.967 176.094 -0.141 0.000 1.074 100 V CA -0.137 62.054 62.300 -0.182 0.000 0.909 100 V CB 0.481 32.237 31.823 -0.112 0.000 1.090 100 V HN 0.820 nan 8.190 nan 0.000 0.486 101 M N 4.723 124.232 119.600 -0.152 0.000 2.108 101 M HA 0.394 4.872 4.480 -0.002 0.000 0.347 101 M C 0.276 176.557 176.300 -0.032 0.000 1.326 101 M CA 0.221 55.473 55.300 -0.081 0.000 1.126 101 M CB 0.382 32.936 32.600 -0.076 0.000 1.606 101 M HN 0.579 nan 8.290 nan 0.000 0.462 102 E N 2.229 122.420 120.200 -0.014 0.000 2.248 102 E HA 0.391 4.740 4.350 -0.002 0.000 0.272 102 E C -0.189 176.415 176.600 0.007 0.000 1.008 102 E CA -0.895 55.503 56.400 -0.004 0.000 0.856 102 E CB 2.020 31.718 29.700 -0.004 0.000 1.120 102 E HN 0.458 nan 8.360 nan 0.000 0.397 103 R N 0.536 121.041 120.500 0.008 0.000 2.537 103 R HA 0.123 4.461 4.340 -0.002 0.000 0.280 103 R C 0.763 177.069 176.300 0.010 0.000 1.058 103 R CA 1.332 57.439 56.100 0.011 0.000 1.057 103 R CB 0.046 30.350 30.300 0.007 0.000 0.973 103 R HN 0.856 nan 8.270 nan 0.000 0.438 104 G N 2.179 110.986 108.800 0.012 0.000 2.268 104 G HA2 -0.332 3.626 3.960 -0.002 0.000 0.240 104 G HA3 -0.332 3.626 3.960 -0.002 0.000 0.240 104 G C 0.180 175.082 174.900 0.004 0.000 1.010 104 G CA 0.118 45.223 45.100 0.008 0.000 0.618 104 G HN 0.972 nan 8.290 nan 0.000 0.516 105 A N 0.391 123.214 122.820 0.006 0.000 2.466 105 A HA 0.583 4.902 4.320 -0.002 0.000 0.238 105 A C 0.697 178.273 177.584 -0.015 0.000 1.074 105 A CA 1.501 53.541 52.037 0.004 0.000 0.774 105 A CB 0.222 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 1.203 115.741 114.554 -0.027 0.000 2.799 106 T HA 0.507 4.855 4.350 -0.002 0.000 0.286 106 T C 0.069 174.701 174.700 -0.114 0.000 0.973 106 T CA 0.119 62.158 62.100 -0.102 0.000 1.035 106 T CB 0.167 68.970 68.868 -0.108 0.000 0.932 106 T HN 1.184 nan 8.240 nan 0.000 0.469 107 C N 2.544 121.714 119.300 -0.218 0.000 3.154 107 C HA 0.859 5.317 4.460 -0.002 0.000 0.312 107 C C -1.748 172.969 174.990 -0.455 0.000 1.349 107 C CA -1.227 57.703 59.018 -0.146 0.000 1.518 107 C CB 0.321 28.123 27.740 0.103 0.000 1.934 107 C HN 0.804 nan 8.230 nan 0.000 0.462 108 Y N 0.874 121.147 120.300 -0.045 0.000 2.361 108 Y HA 0.592 5.140 4.550 -0.003 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 2.065 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 0.500 120.251 119.914 -0.271 0.000 2.417 109 V HA 0.837 4.955 4.120 -0.002 0.000 0.291 109 V C -0.485 175.452 176.094 -0.262 0.000 1.024 109 V CA -0.273 61.734 62.300 -0.487 0.000 0.861 109 V CB 1.431 32.940 31.823 -0.524 0.000 0.985 109 V HN 0.773 nan 8.190 nan 0.000 0.436 110 T N 2.573 116.982 114.554 -0.242 0.000 2.907 110 T HA 0.570 4.919 4.350 -0.002 0.000 0.292 110 T C 0.788 175.470 174.700 -0.030 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 1.161 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 4.560 4.350 -0.002 0.000 0.253 111 T C 0.366 175.243 174.700 0.295 0.000 1.047 111 T CA -0.372 61.768 62.100 0.066 0.000 0.944 111 T CB -0.151 68.697 68.868 -0.034 0.000 1.016 111 T HN 0.525 nan 8.240 nan 0.000 0.544 112 D N 3.706 124.261 120.400 0.259 0.000 2.412 112 D HA 0.095 4.733 4.640 -0.002 0.000 0.257 112 D C -1.030 175.446 176.300 0.293 0.000 1.217 112 D CA -2.168 51.988 54.000 0.261 0.000 0.897 112 D CB 1.521 42.469 40.800 0.247 0.000 1.132 112 D HN 0.105 nan 8.370 nan 0.000 0.493 113 P HA -0.080 nan 4.420 nan 0.000 0.223 113 P C 1.087 178.263 177.300 -0.206 0.000 1.151 113 P CA 0.576 63.590 63.100 -0.144 0.000 0.787 113 P CB 0.079 31.757 31.700 -0.036 0.000 0.788 114 A N -0.346 122.436 122.820 -0.063 0.000 2.054 114 A HA -0.187 4.132 4.320 -0.002 0.000 0.223 114 A C 1.639 179.007 177.584 -0.360 0.000 1.169 114 A CA 1.468 53.396 52.037 -0.181 0.000 0.655 114 A CB -1.820 17.087 19.000 -0.155 0.000 0.812 114 A HN 0.193 nan 8.150 nan 0.000 0.462 115 F N -1.148 118.708 119.950 -0.157 0.000 2.693 115 F HA 0.343 4.869 4.527 -0.002 0.000 0.303 115 F C 2.196 177.884 175.800 -0.186 0.000 1.097 115 F CA 0.233 58.174 58.000 -0.100 0.000 1.330 115 F CB 0.071 39.092 39.000 0.036 0.000 1.067 115 F HN 0.230 nan 8.300 nan 0.000 0.565 116 A N 0.266 122.878 122.820 -0.346 0.000 2.015 116 A HA -0.174 4.144 4.320 -0.002 0.000 0.219 116 A C 1.475 178.968 177.584 -0.153 0.000 1.163 116 A CA 1.934 53.723 52.037 -0.413 0.000 0.646 116 A CB -0.498 18.134 19.000 -0.613 0.000 0.806 116 A HN 0.391 nan 8.150 nan 0.000 0.448 117 D N -1.461 118.858 120.400 -0.135 0.000 2.538 117 D HA 0.077 4.716 4.640 -0.002 0.000 0.231 117 D C 0.379 176.646 176.300 -0.054 0.000 1.229 117 D CA 0.044 53.991 54.000 -0.088 0.000 0.828 117 D CB -0.247 40.500 40.800 -0.088 0.000 1.035 117 D HN 0.541 nan 8.370 nan 0.000 0.495 118 K N -0.384 120.004 120.400 -0.020 0.000 3.147 118 K HA 0.382 4.701 4.320 -0.002 0.000 0.190 118 K C 0.435 177.161 176.600 0.209 0.000 1.094 118 K CA -0.741 55.572 56.287 0.044 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 1.115 110.038 108.800 0.204 0.000 2.667 119 G HA2 0.402 4.361 3.960 -0.002 0.000 0.250 119 G HA3 0.402 4.361 3.960 -0.002 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 -3.225 111.653 114.554 0.539 0.000 2.762 120 T HA 0.390 4.739 4.350 -0.002 0.000 0.301 120 T C 1.083 175.985 174.700 0.336 0.000 1.299 120 T CA -0.160 62.165 62.100 0.375 0.000 1.005 120 T CB 1.581 70.598 68.868 0.248 0.000 1.377 120 T HN 0.637 nan 8.240 nan 0.000 0.504 121 K N 0.227 120.709 120.400 0.136 0.000 2.211 121 K HA -0.153 4.166 4.320 -0.002 0.000 0.204 121 K C 0.926 177.661 176.600 0.224 0.000 1.047 121 K CA 1.946 58.285 56.287 0.087 0.000 0.935 121 K CB -0.384 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 0.931 121.474 120.400 0.238 0.000 2.123 122 D HA -0.058 4.581 4.640 -0.002 0.000 0.200 122 D C 0.281 176.775 176.300 0.323 0.000 0.976 122 D CA 1.184 55.336 54.000 0.252 0.000 0.831 122 D CB 0.204 41.126 40.800 0.203 0.000 0.974 122 D HN 0.282 nan 8.370 nan 0.000 0.469 123 K N -0.310 120.296 120.400 0.343 0.000 2.571 123 K HA 0.318 4.637 4.320 -0.002 0.000 0.252 123 K C -1.750 175.071 176.600 0.368 0.000 0.956 123 K CA -0.572 55.861 56.287 0.243 0.000 0.822 123 K CB 1.181 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 0.925 120.977 119.950 0.169 0.000 2.715 124 F HA 0.542 5.068 4.527 -0.002 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 2.143 122.560 120.300 0.195 0.000 2.323 125 Y HA 0.741 5.290 4.550 -0.002 0.000 0.331 125 Y C -1.045 174.934 175.900 0.131 0.000 1.092 125 Y CA -1.364 56.788 58.100 0.088 0.000 1.150 125 Y CB 1.054 39.589 38.460 0.125 0.000 1.200 125 Y HN 0.611 nan 8.280 nan 0.000 0.472 126 I N 5.729 126.048 120.570 -0.417 0.000 2.433 126 I HA 0.183 4.352 4.170 -0.002 0.000 0.292 126 I C -0.224 175.407 176.117 -0.810 0.000 1.001 126 I CA -0.708 60.364 61.300 -0.381 0.000 1.119 126 I CB 1.771 39.687 38.000 -0.141 0.000 1.289 126 I HN 0.704 nan 8.210 nan 0.000 0.438 127 D N 4.838 124.894 120.400 -0.573 0.000 2.319 127 D HA -0.140 4.498 4.640 -0.002 0.000 0.230 127 D C -0.073 176.187 176.300 -0.066 0.000 1.094 127 D CA 0.090 53.809 54.000 -0.469 0.000 0.856 127 D CB -0.079 40.703 40.800 -0.030 0.000 0.915 127 D HN 0.293 nan 8.370 nan 0.000 0.517 128 Y N 2.064 122.255 120.300 -0.182 0.000 2.518 128 Y HA 0.251 4.799 4.550 -0.003 0.000 0.344 128 Y C 1.020 176.886 175.900 -0.057 0.000 0.982 128 Y CA -1.116 56.942 58.100 -0.070 0.000 1.234 128 Y CB 0.977 39.412 38.460 -0.042 0.000 1.114 128 Y HN -0.218 nan 8.280 nan 0.000 0.515 129 Q N 3.058 122.811 119.800 -0.079 0.000 2.291 129 Q HA -0.141 4.198 4.340 -0.002 0.000 0.206 129 Q C 0.584 176.395 176.000 -0.315 0.000 0.976 129 Q CA 1.002 56.720 55.803 -0.143 0.000 0.875 129 Q CB 0.086 28.811 28.738 -0.022 0.000 0.927 129 Q HN 0.681 nan 8.270 nan 0.000 0.450 130 N N 0.551 118.851 118.700 -0.667 0.000 2.370 130 N HA -0.022 4.717 4.740 -0.002 0.000 0.198 130 N C 1.402 176.462 175.510 -0.750 0.000 1.156 130 N CA -0.050 52.594 53.050 -0.676 0.000 0.839 130 N CB 0.070 38.204 38.487 -0.587 0.000 0.989 130 N HN 0.125 nan 8.380 nan 0.000 0.468 131 L N 0.693 121.499 121.223 -0.696 0.000 1.997 131 L HA -0.209 4.130 4.340 -0.002 0.000 0.216 131 L C 1.960 178.754 176.870 -0.126 0.000 1.074 131 L CA 1.774 56.432 54.840 -0.304 0.000 0.763 131 L CB -0.871 41.111 42.059 -0.128 0.000 0.890 131 L HN 0.046 nan 8.230 nan 0.000 0.434 132 S N -0.758 114.887 115.700 -0.091 0.000 2.382 132 S HA -0.177 4.292 4.470 -0.002 0.000 0.228 132 S C 1.808 176.428 174.600 0.032 0.000 1.027 132 S CA 1.434 59.661 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 4.370 4.320 -0.002 0.000 0.203 133 K C 1.717 178.306 176.600 -0.019 0.000 1.050 133 K CA 0.823 57.071 56.287 -0.065 0.000 0.945 133 K CB -0.095 32.353 32.500 -0.087 0.000 0.732 133 K HN 0.184 nan 8.250 nan 0.000 0.451 134 V N 0.963 120.870 119.914 -0.013 0.000 2.992 134 V HA -0.010 4.109 4.120 -0.002 0.000 0.250 134 V C 0.787 176.906 176.094 0.042 0.000 1.090 134 V CA 0.512 62.834 62.300 0.036 0.000 1.101 134 V CB 0.601 32.489 31.823 0.108 0.000 0.743 134 V HN -0.054 nan 8.190 nan 0.000 0.468 135 V N 0.662 120.603 119.914 0.045 0.000 2.713 135 V HA 0.475 4.594 4.120 -0.002 0.000 0.307 135 V C 0.026 176.142 176.094 0.035 0.000 1.052 135 V CA -0.650 61.661 62.300 0.020 0.000 0.967 135 V CB 1.724 33.541 31.823 -0.010 0.000 1.019 135 V HN 0.360 nan 8.190 nan 0.000 0.459 136 R N 2.637 123.125 120.500 -0.020 0.000 2.888 136 R HA 0.499 4.838 4.340 -0.002 0.000 0.266 136 R C -2.824 173.406 176.300 -0.116 0.000 1.020 136 R CA -2.123 53.964 56.100 -0.022 0.000 0.963 136 R CB 1.370 31.669 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 1.398 64.407 63.100 -0.151 0.000 0.760 137 P CB 0.446 32.085 31.700 -0.101 0.000 0.773 138 G N 2.568 111.238 108.800 -0.218 0.000 2.349 138 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.213 138 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.213 138 G C 0.472 175.088 174.900 -0.473 0.000 1.044 138 G CA -0.464 44.465 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 -0.332 0.000 2.374 139 N HA 0.387 5.126 4.740 -0.002 0.000 0.241 139 N C -0.458 174.804 175.510 -0.412 0.000 1.262 139 N CA 0.503 53.368 53.050 -0.309 0.000 0.880 139 N CB 0.051 38.447 38.487 -0.150 0.000 1.105 139 N HN 0.346 nan 8.380 nan 0.000 0.438 140 Y N 0.344 120.606 120.300 -0.063 0.000 2.420 140 Y HA 0.520 5.069 4.550 -0.002 0.000 0.334 140 Y C 0.378 176.226 175.900 -0.087 0.000 1.094 140 Y CA -0.540 57.538 58.100 -0.036 0.000 1.126 140 Y CB 1.172 39.632 38.460 -0.000 0.000 1.217 140 Y HN 0.256 nan 8.280 nan 0.000 0.462 141 I N 3.882 124.565 120.570 0.189 0.000 2.439 141 I HA 0.217 4.386 4.170 -0.002 0.000 0.283 141 I C -1.334 174.969 176.117 0.311 0.000 1.023 141 I CA -0.858 60.526 61.300 0.140 0.000 1.100 141 I CB 0.750 38.815 38.000 0.107 0.000 1.238 141 I HN 0.426 nan 8.210 nan 0.000 0.445 142 Y N 6.670 127.037 120.300 0.112 0.000 2.313 142 Y HA 0.560 5.110 4.550 -0.001 0.000 0.332 142 Y C 0.256 176.215 175.900 0.098 0.000 1.071 142 Y CA -1.265 56.889 58.100 0.090 0.000 1.169 142 Y CB 1.022 39.517 38.460 0.059 0.000 1.192 142 Y HN 0.304 nan 8.280 nan 0.000 0.487 143 I N 2.555 123.278 120.570 0.255 0.000 2.582 143 I HA 0.201 4.369 4.170 -0.002 0.000 0.292 143 I C -0.546 175.661 176.117 0.149 0.000 1.066 143 I CA -0.837 60.583 61.300 0.200 0.000 1.053 143 I CB 1.999 40.132 38.000 0.223 0.000 1.241 143 I HN 0.541 nan 8.210 nan 0.000 0.421 144 D N 4.786 125.265 120.400 0.132 0.000 2.767 144 D HA -0.180 4.459 4.640 -0.002 0.000 0.239 144 D C -0.070 176.275 176.300 0.075 0.000 1.103 144 D CA 1.076 55.145 54.000 0.115 0.000 0.710 144 D CB -0.643 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 -1.901 118.538 120.400 0.065 0.000 3.059 145 D HA -0.133 4.505 4.640 -0.002 0.000 0.208 145 D C 1.107 177.410 176.300 0.003 0.000 1.079 145 D CA 1.846 55.868 54.000 0.037 0.000 0.986 145 D CB -1.480 39.330 40.800 0.018 0.000 1.090 145 D HN 1.235 nan 8.370 nan 0.000 0.428 146 G N 0.212 109.021 108.800 0.015 0.000 2.143 146 G HA2 -0.371 3.587 3.960 -0.002 0.000 0.249 146 G HA3 -0.371 3.587 3.960 -0.002 0.000 0.249 146 G C 1.149 175.854 174.900 -0.325 0.000 0.981 146 G CA 0.498 45.489 45.100 -0.182 0.000 0.665 146 G HN 0.512 nan 8.290 nan 0.000 0.528 147 I N -0.751 119.711 120.570 -0.180 0.000 2.286 147 I HA 0.087 4.256 4.170 -0.002 0.000 0.245 147 I C 1.383 177.361 176.117 -0.231 0.000 1.104 147 I CA 0.725 61.865 61.300 -0.268 0.000 1.397 147 I CB -0.015 37.763 38.000 -0.370 0.000 1.072 147 I HN 0.269 nan 8.210 nan 0.000 0.417 148 L N 1.876 123.067 121.223 -0.053 0.000 2.264 148 L HA 0.436 4.775 4.340 -0.002 0.000 0.289 148 L C -0.556 176.339 176.870 0.042 0.000 1.044 148 L CA 0.116 54.980 54.840 0.040 0.000 0.807 148 L CB 0.718 42.868 42.059 0.152 0.000 1.192 148 L HN -0.044 nan 8.230 nan 0.000 0.425 149 I N 6.752 127.340 120.570 0.030 0.000 2.359 149 I HA 0.302 4.470 4.170 -0.002 0.000 0.284 149 I C -0.608 175.623 176.117 0.190 0.000 1.018 149 I CA -0.424 60.951 61.300 0.126 0.000 1.173 149 I CB 1.029 39.035 38.000 0.011 0.000 1.326 149 I HN 0.491 nan 8.210 nan 0.000 0.462 150 L N 6.039 127.406 121.223 0.240 0.000 2.357 150 L HA 0.481 4.820 4.340 -0.002 0.000 0.273 150 L C -0.063 176.937 176.870 0.216 0.000 1.080 150 L CA -0.519 54.431 54.840 0.183 0.000 0.803 150 L CB 1.272 43.422 42.059 0.153 0.000 1.174 150 L HN 0.583 nan 8.230 nan 0.000 0.443 151 Q N 1.454 121.328 119.800 0.124 0.000 2.316 151 Q HA 0.406 4.745 4.340 -0.002 0.000 0.264 151 Q C -1.249 174.690 176.000 -0.103 0.000 0.987 151 Q CA -0.753 55.046 55.803 -0.005 0.000 0.852 151 Q CB 2.309 31.020 28.738 -0.046 0.000 1.287 151 Q HN 0.459 nan 8.270 nan 0.000 0.448 152 V N 5.010 124.822 119.914 -0.170 0.000 2.479 152 V HA -0.026 4.092 4.120 -0.002 0.000 0.281 152 V C 0.655 176.633 176.094 -0.193 0.000 1.031 152 V CA 0.178 62.367 62.300 -0.185 0.000 1.038 152 V CB 1.128 32.830 31.823 -0.201 0.000 0.981 152 V HN 0.875 nan 8.190 nan 0.000 0.478 153 Q N 3.000 122.693 119.800 -0.178 0.000 2.387 153 Q HA 0.212 4.551 4.340 -0.002 0.000 0.208 153 Q C 0.676 176.587 176.000 -0.149 0.000 0.935 153 Q CA 0.818 56.534 55.803 -0.145 0.000 0.891 153 Q CB 0.684 29.352 28.738 -0.116 0.000 1.007 153 Q HN 0.896 nan 8.270 nan 0.000 0.548 154 S N -0.955 114.636 115.700 -0.182 0.000 2.611 154 S HA 0.416 4.884 4.470 -0.002 0.000 0.268 154 S C -1.286 173.168 174.600 -0.243 0.000 1.156 154 S CA -0.938 57.159 58.200 -0.173 0.000 0.817 154 S CB 0.698 63.867 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 4.927 4.556 -0.003 0.000 0.273 155 H C 1.109 176.444 175.328 0.011 0.000 1.157 155 H CA -0.165 55.876 56.048 -0.011 0.000 1.402 155 H CB 1.142 30.890 29.762 -0.022 0.000 1.463 155 H HN 0.856 nan 8.280 nan 0.000 0.475 156 E N 2.672 122.941 120.200 0.115 0.000 2.070 156 E HA -0.187 4.162 4.350 -0.002 0.000 0.197 156 E C 0.174 176.810 176.600 0.060 0.000 1.004 156 E CA 2.113 58.574 56.400 0.101 0.000 0.805 156 E CB 0.315 30.094 29.700 0.132 0.000 0.744 156 E HN 0.877 nan 8.360 nan 0.000 0.451 157 D N -2.908 117.529 120.400 0.062 0.000 2.921 157 D HA 0.135 4.774 4.640 -0.002 0.000 0.329 157 D C 0.247 176.564 176.300 0.029 0.000 1.293 157 D CA -0.566 53.452 54.000 0.031 0.000 0.964 157 D CB -0.302 40.498 40.800 -0.001 0.000 1.435 157 D HN -0.048 nan 8.370 nan 0.000 0.548 158 E N -1.115 119.081 120.200 -0.007 0.000 2.409 158 E HA -0.077 4.272 4.350 -0.002 0.000 0.198 158 E C 0.675 177.263 176.600 -0.020 0.000 1.024 158 E CA 0.857 57.237 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 -0.880 118.920 119.800 -0.000 0.000 2.140 159 Q HA 0.127 4.465 4.340 -0.002 0.000 0.227 159 Q C -0.549 175.447 176.000 -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 30.604 28.738 0.009 0.000 1.161 159 Q HN -0.076 nan 8.270 nan 0.000 0.480 160 T N 0.832 115.392 114.554 0.010 0.000 2.916 160 T HA 0.537 4.886 4.350 -0.002 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 70.356 68.868 -0.029 0.000 1.045 160 T HN 0.023 nan 8.240 nan 0.000 0.454 161 L N 2.337 123.553 121.223 -0.012 0.000 2.322 161 L HA 0.517 4.856 4.340 -0.002 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 -0.070 0.000 0.815 161 L CB 1.687 43.662 42.059 -0.139 0.000 1.247 161 L HN 0.645 nan 8.230 nan 0.000 0.421 162 E N 2.600 122.742 120.200 -0.096 0.000 2.259 162 E HA 0.282 4.631 4.350 -0.002 0.000 0.281 162 E C -1.382 175.039 176.600 -0.299 0.000 1.037 162 E CA -0.456 55.756 56.400 -0.312 0.000 0.854 162 E CB 1.055 30.666 29.700 -0.149 0.000 1.051 162 E HN 0.595 nan 8.360 nan 0.000 0.409 163 C N 3.279 122.366 119.300 -0.356 0.000 2.614 163 C HA 0.451 4.910 4.460 -0.002 0.000 0.320 163 C C -0.006 174.882 174.990 -0.169 0.000 1.200 163 C CA -0.650 58.245 59.018 -0.204 0.000 1.700 163 C CB 1.696 29.357 27.740 -0.133 0.000 2.275 163 C HN 0.724 nan 8.230 nan 0.000 0.492 164 T N 1.806 116.304 114.554 -0.092 0.000 2.845 164 T HA 0.359 4.707 4.350 -0.002 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 69.722 68.868 -0.021 0.000 0.941 164 T HN 0.446 nan 8.240 nan 0.000 0.487 165 V N 4.341 124.265 119.914 0.016 0.000 2.389 165 V HA 0.147 4.266 4.120 -0.002 0.000 0.264 165 V C 1.782 177.904 176.094 0.046 0.000 1.049 165 V CA -0.036 62.290 62.300 0.044 0.000 0.932 165 V CB 0.575 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 0.931 115.526 114.554 0.068 0.000 3.067 166 T HA 0.057 4.406 4.350 -0.002 0.000 0.257 166 T C 0.604 175.320 174.700 0.027 0.000 1.105 166 T CA 0.357 62.494 62.100 0.061 0.000 1.104 166 T CB -0.082 68.847 68.868 0.101 0.000 0.925 166 T HN 0.703 nan 8.240 nan 0.000 0.498 167 N N -0.103 118.609 118.700 0.020 0.000 2.484 167 N HA 0.238 4.977 4.740 -0.002 0.000 0.269 167 N C -1.785 173.736 175.510 0.018 0.000 1.237 167 N CA -0.615 52.435 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 0.282 115.992 115.700 0.017 0.000 2.565 168 S HA 0.363 4.832 4.470 -0.002 0.000 0.276 168 S C -0.878 173.785 174.600 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 0.267 119.303 119.070 -0.057 0.000 3.136 169 H HA 0.219 4.774 4.556 -0.002 0.000 0.313 169 H C -1.100 174.170 175.328 -0.098 0.000 1.103 169 H CA -0.367 55.639 56.048 -0.069 0.000 1.437 169 H CB 0.406 30.129 29.762 -0.065 0.000 2.063 169 H HN 0.516 nan 8.280 nan 0.000 0.495 170 T N 5.981 120.258 114.554 -0.460 0.000 2.832 170 T HA 0.497 4.846 4.350 -0.002 0.000 0.296 170 T C 0.388 174.697 174.700 -0.651 0.000 0.968 170 T CA -0.351 61.482 62.100 -0.445 0.000 1.107 170 T CB -0.226 68.464 68.868 -0.297 0.000 0.916 170 T HN 0.447 nan 8.240 nan 0.000 0.517 171 I N 0.523 120.793 120.570 -0.500 0.000 2.465 171 I HA 0.709 4.878 4.170 -0.002 0.000 0.291 171 I C 0.320 176.233 176.117 -0.341 0.000 1.014 171 I CA -0.901 60.154 61.300 -0.408 0.000 1.093 171 I CB 2.033 39.834 38.000 -0.331 0.000 1.267 171 I HN 0.543 nan 8.210 nan 0.000 0.431 172 S N 2.689 118.313 115.700 -0.126 0.000 2.666 172 S HA 0.382 4.851 4.470 -0.002 0.000 0.279 172 S C -0.282 174.461 174.600 0.239 0.000 1.149 172 S CA -0.784 57.429 58.200 0.021 0.000 1.020 172 S CB 0.578 63.784 63.200 0.009 0.000 1.127 172 S HN 0.650 nan 8.310 nan 0.000 0.537 173 D N 1.056 121.599 120.400 0.238 0.000 2.488 173 D HA 0.163 4.801 4.640 -0.002 0.000 0.238 173 D C 0.207 176.580 176.300 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 0.250 120.798 120.500 0.079 0.000 3.332 174 R HA -0.235 4.103 4.340 -0.002 0.000 0.263 174 R C -0.209 176.146 176.300 0.091 0.000 1.053 174 R CA 0.276 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 4.655 4.340 -0.002 0.000 0.270 175 R C 1.016 177.376 176.300 0.101 0.000 1.081 175 R CA 0.849 57.017 56.100 0.113 0.000 1.154 175 R CB 0.631 31.006 30.300 0.124 0.000 1.063 175 R HN 0.320 nan 8.270 nan 0.000 0.519 176 G N 0.425 109.271 108.800 0.077 0.000 2.467 176 G HA2 0.406 4.365 3.960 -0.002 0.000 0.257 176 G HA3 0.406 4.365 3.960 -0.002 0.000 0.257 176 G C -0.859 174.090 174.900 0.081 0.000 1.227 176 G CA -0.325 44.807 45.100 0.053 0.000 0.835 176 G HN 0.489 nan 8.290 nan 0.000 0.556 177 V N 0.329 120.281 119.914 0.064 0.000 2.864 177 V HA 0.716 4.834 4.120 -0.002 0.000 0.314 177 V C -0.482 175.647 176.094 0.059 0.000 1.073 177 V CA -1.303 61.057 62.300 0.100 0.000 0.956 177 V CB 2.015 33.913 31.823 0.125 0.000 1.023 177 V HN 0.775 nan 8.190 nan 0.000 0.435 178 N N 2.739 121.498 118.700 0.098 0.000 2.469 178 N HA 0.665 5.404 4.740 -0.002 0.000 0.286 178 N C -1.876 173.623 175.510 -0.019 0.000 1.275 178 N CA -0.567 52.508 53.050 0.041 0.000 0.790 178 N CB 2.114 40.647 38.487 0.076 0.000 1.446 178 N HN 0.507 nan 8.380 nan 0.000 0.501 179 L N 2.080 123.276 121.223 -0.046 0.000 2.480 179 L HA 0.329 4.667 4.340 -0.002 0.000 0.253 179 L C -1.825 174.986 176.870 -0.097 0.000 1.324 179 L CA -1.533 53.268 54.840 -0.066 0.000 0.916 179 L CB 1.011 43.087 42.059 0.028 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 1.090 178.328 177.300 -0.103 0.000 1.151 180 P CA 0.792 63.803 63.100 -0.148 0.000 0.787 180 P CB 0.508 32.062 31.700 -0.244 0.000 0.788 181 G N -1.586 107.155 108.800 -0.099 0.000 3.707 181 G HA2 0.256 4.214 3.960 -0.002 0.000 0.286 181 G HA3 0.256 4.214 3.960 -0.002 0.000 0.286 181 G C -0.452 174.384 174.900 -0.106 0.000 1.112 181 G CA -0.015 45.014 45.100 -0.118 0.000 0.861 181 G HN 0.240 nan 8.290 nan 0.000 0.534 182 C N 0.633 119.890 119.300 -0.072 0.000 2.547 182 C HA 0.410 4.869 4.460 -0.002 0.000 0.313 182 C C -0.940 174.052 174.990 0.003 0.000 1.191 182 C CA -1.258 57.748 59.018 -0.020 0.000 1.474 182 C CB 1.880 29.634 27.740 0.023 0.000 2.081 182 C HN 0.373 nan 8.230 nan 0.000 0.476 183 D N 2.754 123.162 120.400 0.014 0.000 2.422 183 D HA 0.205 4.844 4.640 -0.002 0.000 0.227 183 D C 0.025 176.363 176.300 0.064 0.000 1.190 183 D CA 0.245 54.259 54.000 0.023 0.000 0.905 183 D CB 1.015 41.824 40.800 0.015 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 0.050 0.000 2.555 184 V HA 0.031 4.149 4.120 -0.002 0.000 0.286 184 V C 0.850 176.973 176.094 0.049 0.000 1.044 184 V CA -0.140 62.201 62.300 0.069 0.000 1.026 184 V CB 1.285 33.136 31.823 0.047 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 4.812 4.640 -0.002 0.000 0.269 185 D C 0.156 176.545 176.300 0.148 0.000 1.319 185 D CA -0.424 53.655 54.000 0.131 0.000 0.826 185 D CB -0.199 40.685 40.800 0.140 0.000 1.086 185 D HN 0.361 nan 8.370 nan 0.000 0.481 186 L N 0.472 121.748 121.223 0.089 0.000 2.529 186 L HA 0.166 4.504 4.340 -0.002 0.000 0.287 186 L C -1.605 175.313 176.870 0.080 0.000 1.241 186 L CA -1.223 53.671 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 -0.022 nan 8.230 nan 0.000 0.504 187 P HA 0.006 nan 4.420 nan 0.000 0.270 187 P C 0.025 177.361 177.300 0.060 0.000 1.223 187 P CA -0.177 62.959 63.100 0.061 0.000 0.785 187 P CB 0.614 32.350 31.700 0.061 0.000 0.923 188 A N 1.398 124.244 122.820 0.043 0.000 1.930 188 A HA 0.018 4.336 4.320 -0.002 0.000 0.217 188 A C 0.809 178.429 177.584 0.060 0.000 1.175 188 A CA 1.429 53.492 52.037 0.043 0.000 0.627 188 A CB -0.494 18.520 19.000 0.023 0.000 0.815 188 A HN 0.412 nan 8.150 nan 0.000 0.443 189 V N 1.113 121.058 119.914 0.052 0.000 2.483 189 V HA 0.371 4.490 4.120 -0.002 0.000 0.297 189 V C 0.389 176.515 176.094 0.052 0.000 1.027 189 V CA -0.305 62.025 62.300 0.050 0.000 0.855 189 V CB 1.453 33.299 31.823 0.038 0.000 0.995 189 V HN 0.570 nan 8.190 nan 0.000 0.424 190 S N 4.636 120.369 115.700 0.055 0.000 2.617 190 S HA 0.476 4.945 4.470 -0.002 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 1.073 nan 8.310 nan 0.000 0.572 191 A N 0.837 123.686 122.820 0.048 0.000 1.930 191 A HA -0.058 4.261 4.320 -0.002 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 18.124 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 0.053 0.000 2.057 192 K HA -0.203 4.116 4.320 -0.002 0.000 0.207 192 K C 1.241 177.904 176.600 0.104 0.000 1.049 192 K CA 1.665 57.992 56.287 0.068 0.000 0.931 192 K CB -0.259 32.276 32.500 0.059 0.000 0.714 192 K HN 0.355 nan 8.250 nan 0.000 0.440 193 D N 0.537 120.986 120.400 0.082 0.000 2.123 193 D HA -0.169 4.470 4.640 -0.002 0.000 0.196 193 D C 2.020 178.357 176.300 0.061 0.000 0.992 193 D CA 1.072 55.111 54.000 0.066 0.000 0.833 193 D CB -0.135 40.693 40.800 0.047 0.000 0.954 193 D HN 0.208 nan 8.370 nan 0.000 0.455 194 R N 0.157 120.694 120.500 0.063 0.000 2.091 194 R HA -0.093 4.245 4.340 -0.002 0.000 0.238 194 R C 2.191 178.544 176.300 0.087 0.000 1.136 194 R CA 0.764 56.900 56.100 0.060 0.000 0.959 194 R CB -0.150 30.182 30.300 0.054 0.000 0.856 194 R HN 0.056 nan 8.270 nan 0.000 0.437 195 V N 0.787 120.773 119.914 0.120 0.000 2.871 195 V HA -0.153 3.966 4.120 -0.002 0.000 0.256 195 V C 1.185 177.444 176.094 0.275 0.000 1.082 195 V CA 1.534 63.948 62.300 0.190 0.000 1.105 195 V CB -0.229 31.692 31.823 0.162 0.000 0.713 195 V HN 0.286 nan 8.190 nan 0.000 0.473 196 D N 0.101 120.621 120.400 0.200 0.000 2.137 196 D HA -0.031 4.608 4.640 -0.002 0.000 0.202 196 D C 2.145 178.422 176.300 -0.039 0.000 0.970 196 D CA 0.951 55.023 54.000 0.121 0.000 0.837 196 D CB -0.100 40.734 40.800 0.056 0.000 0.981 196 D HN 0.300 nan 8.370 nan 0.000 0.475 197 L N 0.398 121.609 121.223 -0.020 0.000 2.046 197 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 197 L C 2.455 179.320 176.870 -0.008 0.000 1.077 197 L CA 0.942 55.756 54.840 -0.043 0.000 0.747 197 L CB -0.267 41.778 42.059 -0.023 0.000 0.896 197 L HN 0.002 nan 8.230 nan 0.000 0.432 198 Q N 0.034 119.863 119.800 0.048 0.000 2.124 198 Q HA -0.249 4.089 4.340 -0.002 0.000 0.202 198 Q C 2.005 178.040 176.000 0.059 0.000 0.977 198 Q CA 1.824 57.660 55.803 0.055 0.000 0.850 198 Q CB -0.462 28.328 28.738 0.087 0.000 0.901 198 Q HN 0.448 nan 8.270 nan 0.000 0.429 199 F N -0.372 119.540 119.950 -0.064 0.000 2.134 199 F HA -0.007 4.518 4.527 -0.003 0.000 0.299 199 F C 1.822 177.542 175.800 -0.134 0.000 1.097 199 F CA 1.861 59.789 58.000 -0.118 0.000 1.264 199 F CB -0.590 38.209 39.000 -0.336 0.000 1.001 199 F HN 0.159 nan 8.300 nan 0.000 0.479 200 G N -0.014 108.740 108.800 -0.077 0.000 2.418 200 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.217 200 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.217 200 G C 1.701 176.489 174.900 -0.186 0.000 1.158 200 G CA 1.159 46.155 45.100 -0.173 0.000 0.771 200 G HN 0.343 nan 8.290 nan 0.000 0.545 201 V N 0.704 120.539 119.914 -0.132 0.000 2.343 201 V HA -0.178 3.940 4.120 -0.002 0.000 0.247 201 V C 2.650 178.663 176.094 -0.135 0.000 1.051 201 V CA 2.246 64.481 62.300 -0.108 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 -0.274 119.825 120.200 -0.168 0.000 2.077 202 E HA -0.212 4.137 4.350 -0.002 0.000 0.193 202 E C 2.039 178.494 176.600 -0.242 0.000 0.989 202 E CA 1.056 57.346 56.400 -0.182 0.000 0.800 202 E CB -0.084 29.505 29.700 -0.184 0.000 0.746 202 E HN 0.488 nan 8.360 nan 0.000 0.452 203 Q N -0.651 118.923 119.800 -0.375 0.000 2.320 203 Q HA 0.111 4.449 4.340 -0.002 0.000 0.201 203 Q C 0.599 176.473 176.000 -0.210 0.000 0.910 203 Q CA 0.575 56.175 55.803 -0.339 0.000 0.946 203 Q CB 0.870 29.294 28.738 -0.524 0.000 1.062 203 Q HN 0.369 nan 8.270 nan 0.000 0.503 204 G N 1.462 110.157 108.800 -0.174 0.000 2.295 204 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.287 204 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.287 204 G C 0.386 175.219 174.900 -0.111 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 -0.126 0.000 2.843 205 V HA 0.333 4.452 4.120 -0.002 0.000 0.305 205 V C 1.350 177.386 176.094 -0.097 0.000 1.065 205 V CA 0.538 62.771 62.300 -0.112 0.000 1.116 205 V CB 1.010 32.755 31.823 -0.131 0.000 0.968 205 V HN 0.246 nan 8.190 nan 0.000 0.487 206 D N 3.554 123.900 120.400 -0.090 0.000 2.117 206 D HA 0.013 4.652 4.640 -0.002 0.000 0.198 206 D C 0.798 177.055 176.300 -0.072 0.000 0.982 206 D CA 2.124 56.082 54.000 -0.071 0.000 0.828 206 D CB 0.114 40.880 40.800 -0.056 0.000 0.967 206 D HN 0.834 nan 8.370 nan 0.000 0.464 207 M N -0.811 118.720 119.600 -0.115 0.000 2.622 207 M HA 0.461 4.939 4.480 -0.002 0.000 0.276 207 M C -1.668 174.518 176.300 -0.189 0.000 1.265 207 M CA -0.915 54.321 55.300 -0.107 0.000 0.850 207 M CB 2.998 35.568 32.600 -0.049 0.000 1.720 207 M HN -0.374 nan 8.290 nan 0.000 0.465 208 I N 2.411 122.922 120.570 -0.099 0.000 2.378 208 I HA 0.423 4.591 4.170 -0.002 0.000 0.291 208 I C -1.326 174.854 176.117 0.106 0.000 0.992 208 I CA -0.374 60.870 61.300 -0.093 0.000 1.154 208 I CB 1.457 39.431 38.000 -0.044 0.000 1.315 208 I HN 0.597 nan 8.210 nan 0.000 0.448 209 F N 4.561 124.499 119.950 -0.019 0.000 2.368 209 F HA 0.427 4.952 4.527 -0.002 0.000 0.362 209 F C 0.870 176.672 175.800 0.004 0.000 1.137 209 F CA -1.444 56.557 58.000 0.002 0.000 1.161 209 F CB 0.717 39.727 39.000 0.017 0.000 1.265 209 F HN 0.456 nan 8.300 nan 0.000 0.530 210 A N 3.147 126.079 122.820 0.187 0.000 2.310 210 A HA 0.499 4.818 4.320 -0.002 0.000 0.300 210 A C 0.511 178.163 177.584 0.114 0.000 1.269 210 A CA -0.351 51.753 52.037 0.112 0.000 0.909 210 A CB -0.103 18.942 19.000 0.076 0.000 1.144 210 A HN 0.597 nan 8.150 nan 0.000 0.540 211 S N 1.459 117.234 115.700 0.125 0.000 2.579 211 S HA 0.320 4.789 4.470 -0.002 0.000 0.275 211 S C 0.248 174.984 174.600 0.226 0.000 1.345 211 S CA 0.031 58.324 58.200 0.154 0.000 1.031 211 S CB -0.152 63.127 63.200 0.132 0.000 0.892 211 S HN 1.203 nan 8.310 nan 0.000 0.529 212 F N 0.940 120.898 119.950 0.014 0.000 2.943 212 F HA -0.165 4.362 4.527 -0.000 0.000 0.258 212 F C -0.408 175.393 175.800 0.003 0.000 0.995 212 F CA -0.284 57.718 58.000 0.004 0.000 0.896 212 F CB -1.160 37.838 39.000 -0.004 0.000 0.821 212 F HN 0.424 nan 8.300 nan 0.000 0.828 213 I N 3.999 124.555 120.570 -0.023 0.000 2.347 213 I HA 0.040 4.209 4.170 -0.002 0.000 0.294 213 I C 1.552 177.577 176.117 -0.154 0.000 1.090 213 I CA -0.093 61.164 61.300 -0.071 0.000 1.314 213 I CB 0.773 38.760 38.000 -0.022 0.000 1.423 213 I HN 0.251 nan 8.210 nan 0.000 0.503 214 R N 4.262 124.627 120.500 -0.224 0.000 2.115 214 R HA -0.014 4.324 4.340 -0.002 0.000 0.226 214 R C 0.688 176.924 176.300 -0.106 0.000 1.100 214 R CA 0.467 56.447 56.100 -0.200 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 -2.237 113.417 115.700 -0.077 0.000 2.596 215 S HA 0.618 5.086 4.470 -0.002 0.000 0.270 215 S C 0.427 175.007 174.600 -0.032 0.000 1.155 215 S CA -0.346 57.826 58.200 -0.048 0.000 0.827 215 S CB 1.761 64.938 63.200 -0.039 0.000 1.130 215 S HN 0.060 nan 8.310 nan 0.000 0.467 216 A N 0.807 123.612 122.820 -0.024 0.000 1.933 216 A HA -0.029 4.289 4.320 -0.002 0.000 0.218 216 A C 1.949 179.525 177.584 -0.012 0.000 1.175 216 A CA 1.839 53.866 52.037 -0.017 0.000 0.628 216 A CB -1.141 17.849 19.000 -0.016 0.000 0.814 216 A HN 1.008 nan 8.150 nan 0.000 0.444 217 E N -0.423 119.769 120.200 -0.013 0.000 2.110 217 E HA -0.278 4.070 4.350 -0.002 0.000 0.193 217 E C 2.134 178.730 176.600 -0.006 0.000 0.988 217 E CA 1.357 57.752 56.400 -0.008 0.000 0.804 217 E CB -0.224 29.472 29.700 -0.007 0.000 0.745 217 E HN 0.754 nan 8.360 nan 0.000 0.458 218 Q N 0.169 119.963 119.800 -0.010 0.000 2.124 218 Q HA -0.142 4.197 4.340 -0.002 0.000 0.202 218 Q C 2.229 178.229 176.000 -0.000 0.000 0.977 218 Q CA 1.730 57.529 55.803 -0.006 0.000 0.850 218 Q CB 0.173 28.900 28.738 -0.019 0.000 0.901 218 Q HN 0.287 nan 8.270 nan 0.000 0.429 219 V N 0.146 120.058 119.914 -0.003 0.000 2.343 219 V HA -0.208 3.910 4.120 -0.002 0.000 0.247 219 V C 2.316 178.412 176.094 0.004 0.000 1.051 219 V CA 1.857 64.159 62.300 0.003 0.000 1.036 219 V CB -1.283 30.541 31.823 0.001 0.000 0.654 219 V HN 0.575 nan 8.190 nan 0.000 0.451 220 G N -0.188 108.613 108.800 0.001 0.000 2.422 220 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 220 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.218 220 G C 1.226 176.129 174.900 0.005 0.000 1.146 220 G CA 1.008 46.109 45.100 0.002 0.000 0.769 220 G HN 0.502 nan 8.290 nan 0.000 0.547 221 D N 0.257 120.661 120.400 0.006 0.000 2.144 221 D HA -0.084 4.554 4.640 -0.002 0.000 0.199 221 D C 2.755 179.062 176.300 0.010 0.000 0.984 221 D CA 0.644 54.650 54.000 0.009 0.000 0.834 221 D CB -0.335 40.473 40.800 0.012 0.000 0.955 221 D HN 0.223 nan 8.370 nan 0.000 0.465 222 V N 0.909 120.829 119.914 0.010 0.000 2.343 222 V HA -0.223 3.896 4.120 -0.002 0.000 0.247 222 V C 2.479 178.576 176.094 0.004 0.000 1.051 222 V CA 1.364 63.669 62.300 0.009 0.000 1.036 222 V CB -0.389 31.441 31.823 0.011 0.000 0.654 222 V HN 0.038 nan 8.190 nan 0.000 0.451 223 R N 0.997 121.500 120.500 0.004 0.000 2.096 223 R HA -0.159 4.179 4.340 -0.002 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 0.002 0.000 0.968 223 R CB -0.504 29.797 30.300 0.003 0.000 0.861 223 R HN 0.533 nan 8.270 nan 0.000 0.440 224 K N -0.800 119.603 120.400 0.004 0.000 2.103 224 K HA 0.027 4.346 4.320 -0.002 0.000 0.204 224 K C 1.812 178.416 176.600 0.007 0.000 1.052 224 K CA 1.117 57.408 56.287 0.006 0.000 0.945 224 K CB -0.156 32.348 32.500 0.007 0.000 0.722 224 K HN 0.213 nan 8.250 nan 0.000 0.443 225 A N 1.251 124.076 122.820 0.008 0.000 1.972 225 A HA -0.094 4.225 4.320 -0.002 0.000 0.219 225 A C 2.037 179.624 177.584 0.004 0.000 1.169 225 A CA 1.092 53.135 52.037 0.010 0.000 0.635 225 A CB -0.530 18.477 19.000 0.012 0.000 0.810 225 A HN 0.314 nan 8.150 nan 0.000 0.446 226 L N -1.332 119.890 121.223 -0.002 0.000 2.093 226 L HA 0.089 4.428 4.340 -0.002 0.000 0.208 226 L C 1.652 178.517 176.870 -0.007 0.000 1.085 226 L CA 0.692 55.525 54.840 -0.010 0.000 0.755 226 L CB -1.013 41.037 42.059 -0.016 0.000 0.904 226 L HN 0.690 nan 8.230 nan 0.000 0.435 227 G N -0.822 107.976 108.800 -0.003 0.000 2.681 227 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.220 227 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.220 227 G C -2.135 172.763 174.900 -0.003 0.000 1.353 227 G CA -0.245 44.854 45.100 -0.001 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 1.841 179.138 177.300 -0.005 0.000 1.153 228 P CA 1.667 64.766 63.100 -0.002 0.000 0.848 228 P CB 0.026 31.726 31.700 0.000 0.000 0.787 229 K N -0.770 119.626 120.400 -0.008 0.000 2.209 229 K HA 0.004 4.323 4.320 -0.002 0.000 0.204 229 K C 1.893 178.482 176.600 -0.019 0.000 1.048 229 K CA 1.493 57.772 56.287 -0.014 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 1.579 110.368 108.800 -0.018 0.000 3.337 230 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.246 230 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.246 230 G C 1.281 176.171 174.900 -0.017 0.000 1.131 230 G CA -0.376 44.710 45.100 -0.023 0.000 0.773 230 G HN 0.288 nan 8.290 nan 0.000 0.544 231 R N 0.016 120.510 120.500 -0.011 0.000 2.152 231 R HA 0.001 4.340 4.340 -0.002 0.000 0.232 231 R C 0.487 176.785 176.300 -0.004 0.000 1.117 231 R CA 1.379 57.476 56.100 -0.005 0.000 0.981 231 R CB -0.129 30.171 30.300 -0.001 0.000 0.870 231 R HN 0.026 nan 8.270 nan 0.000 0.451 232 D N 0.879 121.275 120.400 -0.006 0.000 2.340 232 D HA 0.203 4.842 4.640 -0.002 0.000 0.217 232 D C 0.226 176.521 176.300 -0.009 0.000 1.081 232 D CA 0.107 54.105 54.000 -0.004 0.000 0.842 232 D CB 0.226 41.025 40.800 -0.002 0.000 0.934 232 D HN 0.255 nan 8.370 nan 0.000 0.511 233 I N 1.122 121.682 120.570 -0.016 0.000 2.441 233 I HA 0.102 4.271 4.170 -0.002 0.000 0.287 233 I C 0.752 176.863 176.117 -0.009 0.000 1.049 233 I CA -0.337 60.950 61.300 -0.022 0.000 1.381 233 I CB 0.942 38.919 38.000 -0.040 0.000 1.409 233 I HN -0.360 nan 8.210 nan 0.000 0.523 234 M N 6.661 126.261 119.600 -0.001 0.000 2.200 234 M HA 0.324 4.803 4.480 -0.002 0.000 0.355 234 M C -0.467 175.852 176.300 0.031 0.000 1.283 234 M CA 0.204 55.516 55.300 0.020 0.000 1.124 234 M CB 0.587 33.209 32.600 0.036 0.000 1.625 234 M HN 0.392 nan 8.290 nan 0.000 0.463 235 I N 4.892 125.484 120.570 0.037 0.000 2.306 235 I HA 0.273 4.441 4.170 -0.002 0.000 0.288 235 I C -0.499 175.664 176.117 0.076 0.000 1.036 235 I CA -0.594 60.737 61.300 0.052 0.000 1.221 235 I CB 0.613 38.632 38.000 0.032 0.000 1.385 235 I HN 0.463 nan 8.210 nan 0.000 0.472 236 I N 5.763 126.415 120.570 0.135 0.000 2.315 236 I HA 0.183 4.352 4.170 -0.002 0.000 0.291 236 I C 0.023 176.191 176.117 0.086 0.000 1.006 236 I CA -0.445 60.931 61.300 0.126 0.000 1.265 236 I CB 1.040 39.173 38.000 0.221 0.000 1.387 236 I HN 0.538 nan 8.210 nan 0.000 0.475 237 C N 6.696 126.014 119.300 0.031 0.000 2.265 237 C HA 0.305 4.763 4.460 -0.002 0.000 0.332 237 C C 0.802 175.788 174.990 -0.006 0.000 1.248 237 C CA -1.060 57.969 59.018 0.020 0.000 1.727 237 C CB -0.473 27.273 27.740 0.009 0.000 2.348 237 C HN 0.615 nan 8.230 nan 0.000 0.519 238 K N 3.543 123.948 120.400 0.007 0.000 2.339 238 K HA 0.391 4.710 4.320 -0.002 0.000 0.286 238 K C -0.295 176.315 176.600 0.016 0.000 1.050 238 K CA 0.003 56.289 56.287 -0.002 0.000 0.956 238 K CB 0.505 33.022 32.500 0.027 0.000 0.990 238 K HN 0.516 nan 8.250 nan 0.000 0.475 239 I N 4.038 124.609 120.570 0.002 0.000 2.306 239 I HA 0.082 4.251 4.170 -0.002 0.000 0.288 239 I C 0.679 176.816 176.117 0.033 0.000 1.036 239 I CA 0.129 61.432 61.300 0.004 0.000 1.221 239 I CB 0.750 38.739 38.000 -0.017 0.000 1.385 239 I HN 0.793 nan 8.210 nan 0.000 0.472 240 E N 4.025 124.272 120.200 0.077 0.000 2.606 240 E HA 0.073 4.422 4.350 -0.002 0.000 0.224 240 E C -0.154 176.540 176.600 0.157 0.000 0.930 240 E CA -0.120 56.358 56.400 0.130 0.000 1.125 240 E CB 0.677 30.499 29.700 0.202 0.000 1.123 240 E HN 0.718 nan 8.360 nan 0.000 0.522 241 N N -0.808 117.958 118.700 0.109 0.000 3.102 241 N HA 0.075 4.814 4.740 -0.002 0.000 0.299 241 N C 0.442 175.986 175.510 0.056 0.000 1.482 241 N CA -0.647 52.468 53.050 0.109 0.000 0.785 241 N CB 0.487 39.052 38.487 0.130 0.000 1.680 241 N HN -0.177 nan 8.380 nan 0.000 0.594 242 H N -0.693 118.376 119.070 -0.002 0.000 2.290 242 H HA -0.021 4.532 4.556 -0.004 0.000 0.298 242 H C 1.503 176.810 175.328 -0.036 0.000 1.087 242 H CA 2.292 58.333 56.048 -0.013 0.000 1.291 242 H CB 0.217 29.975 29.762 -0.006 0.000 1.369 242 H HN 0.623 nan 8.280 nan 0.000 0.492 243 Q N -0.783 119.064 119.800 0.077 0.000 2.096 243 Q HA -0.137 4.201 4.340 -0.002 0.000 0.204 243 Q C 2.516 178.477 176.000 -0.065 0.000 0.982 243 Q CA 1.172 56.977 55.803 0.003 0.000 0.850 243 Q CB -0.261 28.448 28.738 -0.050 0.000 0.901 243 Q HN 0.672 nan 8.270 nan 0.000 0.422 244 G N -0.186 108.559 108.800 -0.091 0.000 2.418 244 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.217 244 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.217 244 G C 1.454 176.306 174.900 -0.079 0.000 1.158 244 G CA 0.911 45.959 45.100 -0.087 0.000 0.771 244 G HN 0.236 nan 8.290 nan 0.000 0.545 245 V N 0.726 120.579 119.914 -0.102 0.000 2.343 245 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 245 V C 2.770 178.788 176.094 -0.126 0.000 1.051 245 V CA 2.242 64.471 62.300 -0.120 0.000 1.036 245 V CB -0.475 31.245 31.823 -0.170 0.000 0.654 245 V HN 0.533 nan 8.190 nan 0.000 0.451 246 Q N 0.306 120.016 119.800 -0.150 0.000 2.124 246 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 246 Q C 1.255 177.219 176.000 -0.059 0.000 0.977 246 Q CA 1.572 57.312 55.803 -0.105 0.000 0.850 246 Q CB -0.067 28.631 28.738 -0.067 0.000 0.901 246 Q HN 0.598 nan 8.270 nan 0.000 0.429 247 N N 0.766 119.433 118.700 -0.054 0.000 2.295 247 N HA 0.019 4.758 4.740 -0.002 0.000 0.221 247 N C 1.032 176.519 175.510 -0.040 0.000 1.129 247 N CA 0.008 53.034 53.050 -0.041 0.000 0.836 247 N CB 0.348 38.812 38.487 -0.038 0.000 1.040 247 N HN 0.273 nan 8.380 nan 0.000 0.494 248 I N 1.260 121.804 120.570 -0.043 0.000 2.286 248 I HA -0.230 3.939 4.170 -0.002 0.000 0.248 248 I C 1.400 177.500 176.117 -0.029 0.000 1.115 248 I CA 1.609 62.887 61.300 -0.038 0.000 1.392 248 I CB 0.048 38.024 38.000 -0.040 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 4.472 4.640 -0.002 0.000 0.195 249 D C 2.450 178.738 176.300 -0.021 0.000 0.989 249 D CA 1.841 55.828 54.000 -0.023 0.000 0.827 249 D CB -0.441 40.346 40.800 -0.022 0.000 0.966 249 D HN 0.515 nan 8.370 nan 0.000 0.456 250 S N 0.568 116.255 115.700 -0.022 0.000 2.382 250 S HA -0.109 4.360 4.470 -0.002 0.000 0.228 250 S C 2.296 176.885 174.600 -0.019 0.000 1.027 250 S CA 0.528 58.716 58.200 -0.020 0.000 0.991 250 S CB -0.662 62.526 63.200 -0.020 0.000 0.823 250 S HN 0.232 nan 8.310 nan 0.000 0.469 251 I N 1.322 121.879 120.570 -0.022 0.000 2.226 251 I HA -0.108 4.061 4.170 -0.002 0.000 0.245 251 I C 2.456 178.564 176.117 -0.015 0.000 1.100 251 I CA 1.265 62.553 61.300 -0.020 0.000 1.374 251 I CB -0.368 37.616 38.000 -0.026 0.000 1.057 251 I HN 0.278 nan 8.210 nan 0.000 0.413 252 I N 0.236 120.797 120.570 -0.016 0.000 2.226 252 I HA -0.258 3.910 4.170 -0.002 0.000 0.245 252 I C 2.640 178.751 176.117 -0.009 0.000 1.100 252 I CA 1.115 62.407 61.300 -0.012 0.000 1.374 252 I CB -0.317 37.675 38.000 -0.014 0.000 1.057 252 I HN 0.244 nan 8.210 nan 0.000 0.413 253 E N 0.745 120.938 120.200 -0.012 0.000 2.038 253 E HA -0.237 4.112 4.350 -0.002 0.000 0.195 253 E C 2.081 178.677 176.600 -0.007 0.000 1.000 253 E CA 1.381 57.774 56.400 -0.011 0.000 0.803 253 E CB -0.141 29.550 29.700 -0.015 0.000 0.750 253 E HN 0.363 nan 8.360 nan 0.000 0.448 254 E N 0.849 121.045 120.200 -0.007 0.000 2.106 254 E HA -0.068 4.281 4.350 -0.002 0.000 0.192 254 E C 1.333 177.934 176.600 0.001 0.000 0.984 254 E CA 0.427 56.824 56.400 -0.004 0.000 0.806 254 E CB -0.446 29.251 29.700 -0.005 0.000 0.750 254 E HN 0.200 nan 8.360 nan 0.000 0.458 255 S N 0.474 116.175 115.700 0.002 0.000 2.634 255 S HA 0.097 4.566 4.470 -0.002 0.000 0.261 255 S C 0.612 175.219 174.600 0.012 0.000 1.271 255 S CA -0.474 57.731 58.200 0.009 0.000 0.985 255 S CB 1.072 64.277 63.200 0.008 0.000 0.968 255 S HN -0.090 nan 8.310 nan 0.000 0.568 256 D N 0.219 120.631 120.400 0.021 0.000 2.369 256 D HA 0.329 4.968 4.640 -0.002 0.000 0.211 256 D C 0.757 177.073 176.300 0.025 0.000 1.077 256 D CA 0.678 54.693 54.000 0.024 0.000 0.842 256 D CB 0.594 41.413 40.800 0.031 0.000 0.947 256 D HN 0.784 nan 8.370 nan 0.000 0.509 257 G N 0.262 109.075 108.800 0.022 0.000 2.316 257 G HA2 0.346 4.305 3.960 -0.002 0.000 0.296 257 G HA3 0.346 4.305 3.960 -0.002 0.000 0.296 257 G C -1.949 172.951 174.900 -0.000 0.000 1.399 257 G CA -0.685 44.422 45.100 0.013 0.000 0.833 257 G HN -0.071 nan 8.290 nan 0.000 0.565 258 I N 0.561 121.119 120.570 -0.020 0.000 2.647 258 I HA 0.558 4.727 4.170 -0.002 0.000 0.295 258 I C -0.266 175.803 176.117 -0.079 0.000 1.078 258 I CA -0.751 60.526 61.300 -0.038 0.000 1.048 258 I CB 2.004 39.987 38.000 -0.028 0.000 1.239 258 I HN 0.604 nan 8.210 nan 0.000 0.421 259 M N 5.223 124.761 119.600 -0.103 0.000 2.294 259 M HA 0.421 4.899 4.480 -0.002 0.000 0.335 259 M C -1.186 175.068 176.300 -0.077 0.000 1.079 259 M CA -0.789 54.428 55.300 -0.138 0.000 0.982 259 M CB 1.762 34.215 32.600 -0.244 0.000 1.651 259 M HN 0.244 nan 8.290 nan 0.000 0.437 260 V N 4.895 124.772 119.914 -0.062 0.000 2.313 260 V HA 0.251 4.370 4.120 -0.002 0.000 0.252 260 V C 0.530 176.608 176.094 -0.027 0.000 1.112 260 V CA -0.463 61.817 62.300 -0.033 0.000 0.984 260 V CB 0.005 31.815 31.823 -0.022 0.000 1.157 260 V HN 0.870 nan 8.190 nan 0.000 0.493 261 A N 5.440 128.252 122.820 -0.014 0.000 2.922 261 A HA 0.332 4.650 4.320 -0.002 0.000 0.298 261 A C 1.476 179.072 177.584 0.020 0.000 1.588 261 A CA -0.329 51.708 52.037 0.001 0.000 1.288 261 A CB -0.305 18.706 19.000 0.020 0.000 1.130 261 A HN 0.837 nan 8.150 nan 0.000 0.557 262 R N 1.556 122.064 120.500 0.014 0.000 2.092 262 R HA -0.115 4.223 4.340 -0.002 0.000 0.231 262 R C 2.299 178.618 176.300 0.032 0.000 1.119 262 R CA 1.440 57.553 56.100 0.021 0.000 0.970 262 R CB -0.097 30.212 30.300 0.014 0.000 0.864 262 R HN 0.690 nan 8.270 nan 0.000 0.440 263 G N 1.353 110.173 108.800 0.034 0.000 2.433 263 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.216 263 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.216 263 G C 0.974 175.903 174.900 0.049 0.000 1.186 263 G CA 0.955 46.079 45.100 0.040 0.000 0.779 263 G HN 0.219 nan 8.290 nan 0.000 0.543 264 D N 0.238 120.671 120.400 0.054 0.000 2.117 264 D HA -0.060 4.579 4.640 -0.002 0.000 0.197 264 D C 2.478 178.829 176.300 0.085 0.000 0.987 264 D CA 0.349 54.389 54.000 0.066 0.000 0.829 264 D CB -0.089 40.751 40.800 0.067 0.000 0.961 264 D HN 0.202 nan 8.370 nan 0.000 0.460 265 L N 0.953 122.221 121.223 0.076 0.000 2.083 265 L HA -0.111 4.227 4.340 -0.002 0.000 0.209 265 L C 2.416 179.328 176.870 0.070 0.000 1.083 265 L CA 1.400 56.284 54.840 0.073 0.000 0.752 265 L CB -0.546 41.542 42.059 0.049 0.000 0.899 265 L HN 0.048 nan 8.230 nan 0.000 0.433 266 G N -0.865 107.971 108.800 0.061 0.000 2.422 266 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.218 266 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.218 266 G C 1.489 176.434 174.900 0.076 0.000 1.146 266 G CA 1.021 46.156 45.100 0.057 0.000 0.769 266 G HN 0.337 nan 8.290 nan 0.000 0.547 267 V N 0.621 120.593 119.914 0.096 0.000 2.323 267 V HA -0.084 4.034 4.120 -0.002 0.000 0.244 267 V C 2.639 178.838 176.094 0.175 0.000 1.041 267 V CA 1.715 64.105 62.300 0.149 0.000 1.025 267 V CB -0.506 31.413 31.823 0.160 0.000 0.656 267 V HN 0.256 nan 8.190 nan 0.000 0.451 268 E N -0.076 120.203 120.200 0.133 0.000 2.110 268 E HA -0.009 4.340 4.350 -0.002 0.000 0.193 268 E C 0.444 177.114 176.600 0.117 0.000 0.988 268 E CA 0.954 57.425 56.400 0.118 0.000 0.804 268 E CB 0.092 29.875 29.700 0.138 0.000 0.745 268 E HN 0.471 nan 8.360 nan 0.000 0.458 269 I N 0.485 121.123 120.570 0.113 0.000 2.689 269 I HA 0.205 4.373 4.170 -0.002 0.000 0.299 269 I C -2.509 173.662 176.117 0.090 0.000 1.059 269 I CA -2.828 58.538 61.300 0.109 0.000 1.055 269 I CB 2.256 40.309 38.000 0.087 0.000 1.243 269 I HN -0.268 nan 8.210 nan 0.000 0.425 270 P HA 0.145 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 -0.171 62.966 63.100 0.062 0.000 0.776 270 P CB 0.884 32.615 31.700 0.053 0.000 0.881 271 A N 3.960 126.803 122.820 0.038 0.000 1.902 271 A HA -0.191 4.127 4.320 -0.002 0.000 0.217 271 A C 1.838 179.435 177.584 0.022 0.000 1.181 271 A CA 1.467 53.521 52.037 0.029 0.000 0.623 271 A CB -1.068 17.945 19.000 0.021 0.000 0.818 271 A HN 0.667 nan 8.150 nan 0.000 0.443 272 E N 0.575 120.787 120.200 0.019 0.000 2.333 272 E HA -0.215 4.133 4.350 -0.002 0.000 0.198 272 E C 1.425 178.034 176.600 0.016 0.000 1.007 272 E CA 1.518 57.927 56.400 0.015 0.000 0.845 272 E CB -0.265 29.443 29.700 0.012 0.000 0.766 272 E HN 0.597 nan 8.360 nan 0.000 0.507 273 K N 0.507 120.919 120.400 0.021 0.000 2.243 273 K HA 0.059 4.377 4.320 -0.002 0.000 0.201 273 K C 2.114 178.721 176.600 0.012 0.000 1.051 273 K CA 0.651 56.949 56.287 0.017 0.000 0.970 273 K CB 0.165 32.680 32.500 0.025 0.000 0.755 273 K HN -0.066 nan 8.250 nan 0.000 0.465 274 V N 0.813 120.737 119.914 0.016 0.000 2.453 274 V HA -0.257 3.861 4.120 -0.002 0.000 0.252 274 V C 2.044 178.143 176.094 0.009 0.000 1.068 274 V CA 1.522 63.830 62.300 0.013 0.000 1.070 274 V CB -0.492 31.342 31.823 0.018 0.000 0.664 274 V HN 0.083 nan 8.190 nan 0.000 0.461 275 V N -0.299 119.621 119.914 0.010 0.000 2.295 275 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 275 V C 2.402 178.500 176.094 0.006 0.000 1.049 275 V CA 1.973 64.280 62.300 0.010 0.000 1.024 275 V CB -0.498 31.332 31.823 0.012 0.000 0.648 275 V HN 0.436 nan 8.190 nan 0.000 0.447 276 V N 0.441 120.356 119.914 0.003 0.000 2.343 276 V HA -0.240 3.879 4.120 -0.002 0.000 0.247 276 V C 2.723 178.812 176.094 -0.008 0.000 1.051 276 V CA 1.953 64.251 62.300 -0.003 0.000 1.036 276 V CB -1.232 30.588 31.823 -0.005 0.000 0.654 276 V HN 0.551 nan 8.190 nan 0.000 0.451 277 A N -0.791 122.023 122.820 -0.010 0.000 1.933 277 A HA -0.309 4.010 4.320 -0.002 0.000 0.218 277 A C 2.264 179.842 177.584 -0.010 0.000 1.175 277 A CA 2.136 54.164 52.037 -0.016 0.000 0.628 277 A CB -0.528 18.460 19.000 -0.019 0.000 0.814 277 A HN 0.599 nan 8.150 nan 0.000 0.444 278 Q N -0.272 119.526 119.800 -0.002 0.000 2.050 278 Q HA -0.205 4.134 4.340 -0.002 0.000 0.202 278 Q C 2.025 178.029 176.000 0.007 0.000 0.980 278 Q CA 1.923 57.728 55.803 0.003 0.000 0.840 278 Q CB -0.120 28.623 28.738 0.009 0.000 0.898 278 Q HN 0.684 nan 8.270 nan 0.000 0.424 279 K N -0.013 120.391 120.400 0.006 0.000 2.026 279 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 279 K C 2.059 178.659 176.600 -0.001 0.000 1.048 279 K CA 1.471 57.761 56.287 0.006 0.000 0.929 279 K CB -0.122 32.378 32.500 0.001 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 -0.007 0.000 2.202 280 I HA -0.275 3.893 4.170 -0.002 0.000 0.242 280 I C 1.944 178.056 176.117 -0.009 0.000 1.091 280 I CA 0.933 62.226 61.300 -0.012 0.000 1.368 280 I CB -0.147 37.842 38.000 -0.019 0.000 1.058 280 I HN 0.038 nan 8.210 nan 0.000 0.410 281 L N 0.147 121.364 121.223 -0.010 0.000 2.093 281 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 281 L C 2.314 179.184 176.870 -0.000 0.000 1.085 281 L CA 1.760 56.594 54.840 -0.010 0.000 0.755 281 L CB -0.578 41.471 42.059 -0.016 0.000 0.904 281 L HN 0.174 nan 8.230 nan 0.000 0.435 282 I N -1.596 118.980 120.570 0.010 0.000 2.252 282 I HA -0.290 3.878 4.170 -0.002 0.000 0.245 282 I C 2.414 178.555 176.117 0.041 0.000 1.102 282 I CA 1.096 62.412 61.300 0.027 0.000 1.385 282 I CB -0.288 37.737 38.000 0.041 0.000 1.064 282 I HN 0.177 nan 8.210 nan 0.000 0.414 283 S N 0.522 116.241 115.700 0.032 0.000 2.368 283 S HA -0.172 4.297 4.470 -0.002 0.000 0.225 283 S C 1.963 176.576 174.600 0.022 0.000 1.030 283 S CA 1.275 59.495 58.200 0.033 0.000 0.999 283 S CB -0.137 63.066 63.200 0.006 0.000 0.844 283 S HN 0.346 nan 8.310 nan 0.000 0.459 284 K N 0.214 120.618 120.400 0.007 0.000 2.097 284 K HA -0.051 4.268 4.320 -0.002 0.000 0.206 284 K C 2.303 178.903 176.600 -0.000 0.000 1.049 284 K CA 1.228 57.515 56.287 -0.001 0.000 0.933 284 K CB -0.312 32.182 32.500 -0.009 0.000 0.717 284 K HN 0.354 nan 8.250 nan 0.000 0.442 285 C N 0.874 120.176 119.300 0.003 0.000 2.446 285 C HA -0.068 4.391 4.460 -0.002 0.000 0.277 285 C C 2.181 177.171 174.990 0.000 0.000 1.275 285 C CA 0.778 59.797 59.018 0.001 0.000 1.727 285 C CB -1.207 26.533 27.740 -0.000 0.000 2.010 285 C HN 0.544 nan 8.230 nan 0.000 0.486 286 N N 0.517 119.229 118.700 0.020 0.000 2.120 286 N HA -0.126 4.613 4.740 -0.002 0.000 0.188 286 N C 1.573 177.075 175.510 -0.014 0.000 1.024 286 N CA 1.200 54.262 53.050 0.020 0.000 0.852 286 N CB -0.127 38.431 38.487 0.119 0.000 1.003 286 N HN 0.280 nan 8.380 nan 0.000 0.424 287 V N 1.267 121.181 119.914 -0.000 0.000 2.358 287 V HA -0.166 3.953 4.120 -0.002 0.000 0.246 287 V C 2.174 178.250 176.094 -0.029 0.000 1.047 287 V CA 1.779 64.067 62.300 -0.019 0.000 1.035 287 V CB -0.676 31.145 31.823 -0.004 0.000 0.658 287 V HN 0.361 nan 8.190 nan 0.000 0.452 288 A N -0.413 122.395 122.820 -0.019 0.000 2.168 288 A HA 0.280 4.599 4.320 -0.002 0.000 0.215 288 A C 1.926 179.497 177.584 -0.021 0.000 1.152 288 A CA 1.008 53.035 52.037 -0.016 0.000 0.716 288 A CB -0.769 18.225 19.000 -0.010 0.000 0.794 288 A HN 1.285 nan 8.150 nan 0.000 0.465 289 G N -0.467 108.308 108.800 -0.041 0.000 2.273 289 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.280 289 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.280 289 G C -0.044 174.846 174.900 -0.017 0.000 1.047 289 G CA 0.784 45.859 45.100 -0.042 0.000 0.869 289 G HN 0.626 nan 8.290 nan 0.000 0.502 290 K N 0.326 120.718 120.400 -0.013 0.000 2.318 290 K HA 0.524 4.843 4.320 -0.002 0.000 0.249 290 K C -2.561 174.038 176.600 -0.003 0.000 0.942 290 K CA -2.252 54.033 56.287 -0.002 0.000 0.808 290 K CB 2.748 35.249 32.500 0.001 0.000 1.189 290 K HN -0.034 nan 8.250 nan 0.000 0.428 291 P HA 0.013 nan 4.420 nan 0.000 0.268 291 P C -0.913 176.385 177.300 -0.003 0.000 1.204 291 P CA -0.258 62.846 63.100 0.005 0.000 0.768 291 P CB 0.866 32.579 31.700 0.021 0.000 0.842 292 V N 4.978 124.887 119.914 -0.008 0.000 2.709 292 V HA 0.512 4.631 4.120 -0.002 0.000 0.308 292 V C -0.718 175.358 176.094 -0.029 0.000 1.062 292 V CA -0.957 61.331 62.300 -0.019 0.000 0.901 292 V CB 1.578 33.397 31.823 -0.007 0.000 1.003 292 V HN 0.295 nan 8.190 nan 0.000 0.425 293 I N 6.191 126.726 120.570 -0.059 0.000 2.433 293 I HA 0.461 4.630 4.170 -0.002 0.000 0.292 293 I C -0.321 175.758 176.117 -0.064 0.000 1.001 293 I CA -0.389 60.867 61.300 -0.074 0.000 1.119 293 I CB 1.714 39.624 38.000 -0.149 0.000 1.289 293 I HN 0.623 nan 8.210 nan 0.000 0.438 294 C N 6.318 125.593 119.300 -0.041 0.000 2.285 294 C HA 0.864 5.323 4.460 -0.002 0.000 0.335 294 C C 0.395 175.366 174.990 -0.030 0.000 1.267 294 C CA -0.122 58.878 59.018 -0.029 0.000 1.762 294 C CB -0.642 27.090 27.740 -0.014 0.000 2.365 294 C HN 0.859 nan 8.230 nan 0.000 0.527 295 A N 4.816 127.618 122.820 -0.029 0.000 2.401 295 A HA 0.920 5.238 4.320 -0.002 0.000 0.310 295 A C -0.171 177.410 177.584 -0.004 0.000 1.075 295 A CA -0.141 51.883 52.037 -0.022 0.000 0.746 295 A CB 1.033 20.010 19.000 -0.039 0.000 1.277 295 A HN 1.335 nan 8.150 nan 0.000 0.425 296 T N 1.339 115.896 114.554 0.004 0.000 0.554 296 T HA -0.086 4.263 4.350 -0.002 0.000 0.772 296 T C 0.103 174.809 174.700 0.010 0.000 0.992 296 T CA 0.487 62.595 62.100 0.013 0.000 4.069 296 T CB -1.133 67.747 68.868 0.020 0.000 2.299 296 T HN 1.487 nan 8.240 nan 0.000 0.397 297 Q N 0.096 119.901 119.800 0.009 0.000 2.452 297 Q HA -0.270 4.068 4.340 -0.002 0.000 0.248 297 Q C 1.555 177.553 176.000 -0.003 0.000 0.874 297 Q CA 1.515 57.321 55.803 0.005 0.000 1.208 297 Q CB -1.077 27.669 28.738 0.013 0.000 1.569 297 Q HN 0.817 nan 8.270 nan 0.000 0.579 298 M N -0.490 119.107 119.600 -0.006 0.000 2.117 298 M HA -0.117 4.362 4.480 -0.002 0.000 0.262 298 M C 1.064 177.351 176.300 -0.023 0.000 1.065 298 M CA 1.520 56.813 55.300 -0.011 0.000 1.114 298 M CB 0.167 32.762 32.600 -0.009 0.000 1.361 298 M HN 0.235 nan 8.290 nan 0.000 0.408 299 L N -0.391 120.813 121.223 -0.031 0.000 2.913 299 L HA 0.158 4.497 4.340 -0.002 0.000 0.283 299 L C 1.029 177.858 176.870 -0.068 0.000 1.336 299 L CA -0.332 54.475 54.840 -0.055 0.000 0.815 299 L CB 0.462 42.486 42.059 -0.058 0.000 1.188 299 L HN 0.085 nan 8.230 nan 0.000 0.551 300 E N 0.944 121.115 120.200 -0.048 0.000 2.118 300 E HA -0.228 4.120 4.350 -0.002 0.000 0.195 300 E C 2.088 178.634 176.600 -0.090 0.000 0.992 300 E CA 2.002 58.370 56.400 -0.054 0.000 0.804 300 E CB 0.277 29.981 29.700 0.005 0.000 0.741 300 E HN 0.538 nan 8.360 nan 0.000 0.458 301 S N -0.544 115.141 115.700 -0.025 0.000 2.474 301 S HA -0.083 4.386 4.470 -0.002 0.000 0.235 301 S C 1.821 176.393 174.600 -0.046 0.000 0.997 301 S CA 0.811 59.044 58.200 0.056 0.000 0.949 301 S CB -0.178 63.063 63.200 0.068 0.000 0.766 301 S HN 0.285 nan 8.310 nan 0.000 0.517 302 M N 1.472 120.993 119.600 -0.131 0.000 2.618 302 M HA 0.051 4.530 4.480 -0.002 0.000 0.240 302 M C 1.384 177.607 176.300 -0.130 0.000 1.123 302 M CA 0.516 55.747 55.300 -0.115 0.000 1.060 302 M CB -0.475 32.047 32.600 -0.128 0.000 1.535 302 M HN 0.381 nan 8.290 nan 0.000 0.507 303 T N -0.271 114.036 114.554 -0.411 0.000 2.833 303 T HA -0.142 4.207 4.350 -0.002 0.000 0.269 303 T C 0.842 175.213 174.700 -0.548 0.000 1.054 303 T CA 1.410 63.137 62.100 -0.622 0.000 1.135 303 T CB -0.162 68.069 68.868 -1.063 0.000 0.869 303 T HN 0.520 nan 8.240 nan 0.000 0.466 304 Y N 0.041 120.413 120.300 0.121 0.000 2.432 304 Y HA 0.448 4.997 4.550 -0.002 0.000 0.252 304 Y C 0.622 176.684 175.900 0.270 0.000 1.097 304 Y CA -1.218 56.971 58.100 0.149 0.000 1.250 304 Y CB -0.114 38.388 38.460 0.070 0.000 1.245 304 Y HN 0.082 nan 8.280 nan 0.000 0.522 305 N N 2.617 121.483 118.700 0.277 0.000 2.292 305 N HA 0.217 4.955 4.740 -0.002 0.000 0.303 305 N C -2.260 173.038 175.510 -0.353 0.000 1.140 305 N CA -2.043 51.053 53.050 0.076 0.000 0.788 305 N CB 2.099 40.603 38.487 0.028 0.000 1.361 305 N HN -0.247 nan 8.380 nan 0.000 0.489 306 P HA -0.070 nan 4.420 nan 0.000 0.221 306 P C -0.247 176.817 177.300 -0.393 0.000 1.150 306 P CA 1.257 63.858 63.100 -0.832 0.000 0.800 306 P CB 0.559 31.935 31.700 -0.541 0.000 0.787 307 R N -0.219 120.106 120.500 -0.292 0.000 2.744 307 R HA 0.485 4.823 4.340 -0.002 0.000 0.279 307 R C -2.541 173.569 176.300 -0.317 0.000 0.977 307 R CA -2.207 53.707 56.100 -0.311 0.000 0.906 307 R CB 2.062 32.269 30.300 -0.155 0.000 1.197 307 R HN -0.020 nan 8.270 nan 0.000 0.463 308 P HA 0.077 nan 4.420 nan 0.000 0.278 308 P C -0.497 176.700 177.300 -0.172 0.000 1.258 308 P CA -0.454 62.463 63.100 -0.305 0.000 0.811 308 P CB 0.918 32.376 31.700 -0.404 0.000 1.063 309 T N -0.503 113.988 114.554 -0.105 0.000 2.813 309 T HA 0.154 4.503 4.350 -0.002 0.000 0.297 309 T C 1.506 176.176 174.700 -0.049 0.000 1.036 309 T CA -0.530 61.534 62.100 -0.059 0.000 1.044 309 T CB 0.433 69.282 68.868 -0.032 0.000 0.993 309 T HN 0.185 nan 8.240 nan 0.000 0.535 310 R N 1.505 121.989 120.500 -0.027 0.000 2.081 310 R HA -0.004 4.335 4.340 -0.002 0.000 0.235 310 R C 2.723 179.018 176.300 -0.008 0.000 1.131 310 R CA 1.592 57.684 56.100 -0.013 0.000 0.960 310 R CB -1.854 28.443 30.300 -0.004 0.000 0.856 310 R HN 0.867 nan 8.270 nan 0.000 0.436 311 A N 1.338 124.153 122.820 -0.008 0.000 1.933 311 A HA -0.177 4.141 4.320 -0.002 0.000 0.218 311 A C 2.078 179.658 177.584 -0.008 0.000 1.175 311 A CA 1.489 53.524 52.037 -0.003 0.000 0.628 311 A CB -0.319 18.680 19.000 -0.002 0.000 0.814 311 A HN 0.380 nan 8.150 nan 0.000 0.444 312 E N -0.542 119.645 120.200 -0.021 0.000 2.047 312 E HA -0.109 4.239 4.350 -0.002 0.000 0.191 312 E C 1.985 178.569 176.600 -0.027 0.000 0.987 312 E CA 1.245 57.627 56.400 -0.030 0.000 0.799 312 E CB -0.235 29.433 29.700 -0.052 0.000 0.752 312 E HN 0.365 nan 8.360 nan 0.000 0.449 313 V N 0.913 120.812 119.914 -0.026 0.000 2.295 313 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 313 V C 2.458 178.550 176.094 -0.003 0.000 1.049 313 V CA 1.972 64.268 62.300 -0.006 0.000 1.024 313 V CB -0.533 31.298 31.823 0.012 0.000 0.648 313 V HN 0.322 nan 8.190 nan 0.000 0.447 314 S N -0.078 115.625 115.700 0.005 0.000 2.383 314 S HA -0.289 4.180 4.470 -0.002 0.000 0.229 314 S C 1.867 176.472 174.600 0.008 0.000 1.030 314 S CA 2.184 60.396 58.200 0.019 0.000 1.002 314 S CB -0.493 62.725 63.200 0.031 0.000 0.829 314 S HN 0.698 nan 8.310 nan 0.000 0.467 315 D N 0.380 120.779 120.400 -0.000 0.000 2.097 315 D HA -0.083 4.555 4.640 -0.002 0.000 0.195 315 D C 1.901 178.186 176.300 -0.026 0.000 0.989 315 D CA 1.513 55.510 54.000 -0.005 0.000 0.827 315 D CB -0.330 40.468 40.800 -0.005 0.000 0.966 315 D HN 0.330 nan 8.370 nan 0.000 0.456 316 V N 0.738 120.631 119.914 -0.036 0.000 2.343 316 V HA -0.198 3.920 4.120 -0.002 0.000 0.247 316 V C 2.575 178.599 176.094 -0.117 0.000 1.051 316 V CA 1.728 63.996 62.300 -0.054 0.000 1.036 316 V CB -0.991 30.812 31.823 -0.034 0.000 0.654 316 V HN 0.323 nan 8.190 nan 0.000 0.451 317 A N 0.542 123.269 122.820 -0.155 0.000 1.877 317 A HA -0.221 4.098 4.320 -0.002 0.000 0.216 317 A C 2.100 179.369 177.584 -0.525 0.000 1.186 317 A CA 1.964 53.787 52.037 -0.356 0.000 0.620 317 A CB -0.675 18.167 19.000 -0.263 0.000 0.822 317 A HN 0.590 nan 8.150 nan 0.000 0.443 318 N N 0.422 119.027 118.700 -0.158 0.000 2.223 318 N HA -0.114 4.625 4.740 -0.002 0.000 0.185 318 N C 1.878 177.404 175.510 0.026 0.000 1.016 318 N CA 1.358 54.442 53.050 0.056 0.000 0.863 318 N CB -0.442 38.123 38.487 0.130 0.000 0.983 318 N HN 0.494 nan 8.380 nan 0.000 0.429 319 A N 0.922 123.723 122.820 -0.032 0.000 1.933 319 A HA -0.077 4.241 4.320 -0.002 0.000 0.218 319 A C 2.525 180.106 177.584 -0.005 0.000 1.175 319 A CA 1.181 53.213 52.037 -0.008 0.000 0.628 319 A CB -0.667 18.321 19.000 -0.019 0.000 0.814 319 A HN 0.102 nan 8.150 nan 0.000 0.444 320 V N -0.971 118.891 119.914 -0.087 0.000 2.343 320 V HA -0.223 3.896 4.120 -0.002 0.000 0.247 320 V C 2.311 178.451 176.094 0.078 0.000 1.051 320 V CA 1.904 64.165 62.300 -0.066 0.000 1.036 320 V CB -1.065 30.643 31.823 -0.191 0.000 0.654 320 V HN 0.528 nan 8.190 nan 0.000 0.451 321 F N 0.910 120.908 119.950 0.081 0.000 2.171 321 F HA -0.115 4.411 4.527 -0.003 0.000 0.300 321 F C 2.233 178.076 175.800 0.072 0.000 1.090 321 F CA 1.066 59.114 58.000 0.080 0.000 1.293 321 F CB -1.397 37.629 39.000 0.043 0.000 1.013 321 F HN 0.253 nan 8.300 nan 0.000 0.486 322 N N -0.720 118.118 118.700 0.231 0.000 2.289 322 N HA -0.033 4.705 4.740 -0.002 0.000 0.184 322 N C 1.450 177.068 175.510 0.181 0.000 1.016 322 N CA 0.810 53.945 53.050 0.142 0.000 0.872 322 N CB -0.165 38.378 38.487 0.093 0.000 0.973 322 N HN 0.397 nan 8.380 nan 0.000 0.433 323 G N -0.149 108.808 108.800 0.261 0.000 2.154 323 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.186 323 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.186 323 G C -0.003 174.990 174.900 0.155 0.000 1.000 323 G CA -0.068 45.242 45.100 0.350 0.000 0.664 323 G HN 0.475 nan 8.290 nan 0.000 0.513 324 A N 0.059 122.934 122.820 0.092 0.000 2.477 324 A HA 0.564 4.883 4.320 -0.002 0.000 0.246 324 A C 1.085 178.679 177.584 0.016 0.000 1.078 324 A CA 1.043 53.103 52.037 0.039 0.000 0.770 324 A CB 0.219 19.232 19.000 0.021 0.000 1.011 324 A HN 0.293 nan 8.150 nan 0.000 0.494 325 D N 0.349 120.752 120.400 0.005 0.000 2.117 325 D HA -0.021 4.617 4.640 -0.002 0.000 0.197 325 D C 0.130 176.434 176.300 0.007 0.000 0.987 325 D CA 1.622 55.622 54.000 0.001 0.000 0.829 325 D CB -0.007 40.795 40.800 0.002 0.000 0.961 325 D HN 0.552 nan 8.370 nan 0.000 0.460 326 C N -0.042 119.260 119.300 0.003 0.000 2.712 326 C HA 0.688 5.147 4.460 -0.002 0.000 0.308 326 C C -0.193 174.794 174.990 -0.004 0.000 1.201 326 C CA -1.222 57.799 59.018 0.006 0.000 1.554 326 C CB 1.480 29.227 27.740 0.012 0.000 2.117 326 C HN 0.128 nan 8.230 nan 0.000 0.480 327 V N 0.687 120.602 119.914 0.002 0.000 2.919 327 V HA 0.834 4.953 4.120 -0.002 0.000 0.316 327 V C -0.575 175.526 176.094 0.010 0.000 1.077 327 V CA -0.691 61.608 62.300 -0.002 0.000 0.977 327 V CB 1.775 33.594 31.823 -0.006 0.000 1.039 327 V HN 1.006 nan 8.190 nan 0.000 0.441 328 M N 2.855 122.459 119.600 0.008 0.000 2.518 328 M HA 0.744 5.222 4.480 -0.002 0.000 0.300 328 M C -2.121 174.196 176.300 0.027 0.000 1.175 328 M CA -0.628 54.687 55.300 0.024 0.000 0.890 328 M CB 2.246 34.852 32.600 0.010 0.000 1.710 328 M HN 0.744 nan 8.290 nan 0.000 0.453 329 L N 2.440 123.689 121.223 0.042 0.000 2.362 329 L HA 0.550 4.889 4.340 -0.002 0.000 0.275 329 L C -0.199 176.699 176.870 0.046 0.000 0.998 329 L CA -0.283 54.578 54.840 0.035 0.000 0.820 329 L CB 2.187 44.266 42.059 0.033 0.000 1.270 329 L HN 0.851 nan 8.230 nan 0.000 0.415 330 S N 1.062 116.781 115.700 0.032 0.000 3.026 330 S HA 0.152 4.621 4.470 -0.002 0.000 0.169 330 S C 1.570 176.182 174.600 0.021 0.000 0.680 330 S CA 0.470 58.696 58.200 0.042 0.000 0.826 330 S CB -0.094 63.133 63.200 0.043 0.000 0.779 330 S HN 0.866 nan 8.310 nan 0.000 0.664 331 G N 1.241 110.039 108.800 -0.003 0.000 2.422 331 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.218 331 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.218 331 G C 1.037 175.903 174.900 -0.056 0.000 1.140 331 G CA 0.878 45.959 45.100 -0.031 0.000 0.775 331 G HN 0.499 nan 8.290 nan 0.000 0.545 332 E N 0.246 120.409 120.200 -0.061 0.000 2.160 332 E HA -0.095 4.254 4.350 -0.002 0.000 0.195 332 E C 2.713 179.295 176.600 -0.031 0.000 0.991 332 E CA 1.749 58.104 56.400 -0.075 0.000 0.810 332 E CB -0.228 29.438 29.700 -0.057 0.000 0.742 332 E HN 0.605 nan 8.360 nan 0.000 0.466 333 T N -2.854 111.698 114.554 -0.004 0.000 3.023 333 T HA 0.358 4.707 4.350 -0.002 0.000 0.249 333 T C 1.972 176.683 174.700 0.018 0.000 1.050 333 T CA 0.264 62.373 62.100 0.015 0.000 1.088 333 T CB 0.121 69.011 68.868 0.036 0.000 0.946 333 T HN 0.130 nan 8.240 nan 0.000 0.480 334 A N 3.319 126.147 122.820 0.014 0.000 1.873 334 A HA 0.043 4.362 4.320 -0.002 0.000 0.215 334 A C 2.187 179.767 177.584 -0.005 0.000 1.186 334 A CA 1.546 53.593 52.037 0.016 0.000 0.616 334 A CB -0.340 18.663 19.000 0.006 0.000 0.823 334 A HN 0.724 nan 8.150 nan 0.000 0.442 335 K N -1.268 119.116 120.400 -0.028 0.000 2.483 335 K HA 0.308 4.626 4.320 -0.002 0.000 0.206 335 K C 0.681 177.256 176.600 -0.041 0.000 1.086 335 K CA 0.243 56.511 56.287 -0.032 0.000 1.052 335 K CB 0.155 32.632 32.500 -0.037 0.000 0.904 335 K HN 0.248 nan 8.250 nan 0.000 0.557 336 G N 1.504 110.269 108.800 -0.059 0.000 2.606 336 G HA2 0.073 4.031 3.960 -0.002 0.000 0.252 336 G HA3 0.073 4.031 3.960 -0.002 0.000 0.252 336 G C 0.170 175.009 174.900 -0.102 0.000 1.206 336 G CA -0.539 44.508 45.100 -0.088 0.000 0.861 336 G HN 0.063 nan 8.290 nan 0.000 0.561 337 K N -0.407 119.895 120.400 -0.162 0.000 2.097 337 K HA -0.057 4.262 4.320 -0.002 0.000 0.205 337 K C -0.146 176.129 176.600 -0.541 0.000 1.050 337 K CA 1.227 57.271 56.287 -0.405 0.000 0.938 337 K CB -0.022 32.112 32.500 -0.610 0.000 0.718 337 K HN 0.577 nan 8.250 nan 0.000 0.442 338 Y N -0.480 119.809 120.300 -0.018 0.000 2.562 338 Y HA 0.212 4.761 4.550 -0.002 0.000 0.363 338 Y C -2.113 173.787 175.900 -0.001 0.000 0.991 338 Y CA -2.166 55.932 58.100 -0.002 0.000 1.121 338 Y CB 1.042 39.504 38.460 0.003 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 1.122 178.470 177.300 0.079 0.000 1.157 339 P CA 1.552 64.690 63.100 0.065 0.000 0.863 339 P CB 0.508 32.229 31.700 0.035 0.000 0.787 340 N N -0.139 118.611 118.700 0.083 0.000 2.120 340 N HA -0.148 4.590 4.740 -0.002 0.000 0.188 340 N C 1.620 177.186 175.510 0.094 0.000 1.024 340 N CA 1.295 54.391 53.050 0.077 0.000 0.852 340 N CB -0.671 37.856 38.487 0.067 0.000 1.003 340 N HN 0.228 nan 8.380 nan 0.000 0.424 341 E N 0.695 120.973 120.200 0.129 0.000 2.110 341 E HA -0.074 4.275 4.350 -0.002 0.000 0.193 341 E C 1.994 178.693 176.600 0.164 0.000 0.988 341 E CA 0.306 56.790 56.400 0.141 0.000 0.804 341 E CB -0.421 29.364 29.700 0.143 0.000 0.745 341 E HN 0.055 nan 8.360 nan 0.000 0.458 342 V N 0.008 119.999 119.914 0.130 0.000 2.343 342 V HA -0.218 3.900 4.120 -0.002 0.000 0.247 342 V C 2.001 178.160 176.094 0.107 0.000 1.051 342 V CA 1.419 63.778 62.300 0.099 0.000 1.036 342 V CB -0.096 31.756 31.823 0.047 0.000 0.654 342 V HN 0.150 nan 8.190 nan 0.000 0.451 343 V N -0.325 119.641 119.914 0.086 0.000 2.343 343 V HA -0.314 3.805 4.120 -0.002 0.000 0.247 343 V C 2.447 178.583 176.094 0.069 0.000 1.051 343 V CA 2.465 64.807 62.300 0.070 0.000 1.036 343 V CB -0.707 31.151 31.823 0.058 0.000 0.654 343 V HN 0.604 nan 8.190 nan 0.000 0.451 344 Q N -1.545 118.296 119.800 0.069 0.000 2.124 344 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 344 Q C 2.181 178.186 176.000 0.009 0.000 0.977 344 Q CA 2.027 57.846 55.803 0.027 0.000 0.850 344 Q CB -0.230 28.511 28.738 0.006 0.000 0.901 344 Q HN 0.707 nan 8.270 nan 0.000 0.429 345 Y N 0.128 120.421 120.300 -0.011 0.000 2.181 345 Y HA -0.223 4.325 4.550 -0.002 0.000 0.288 345 Y C 2.267 178.153 175.900 -0.023 0.000 1.146 345 Y CA 1.542 59.629 58.100 -0.021 0.000 1.164 345 Y CB -0.045 38.398 38.460 -0.029 0.000 0.982 345 Y HN 0.126 nan 8.280 nan 0.000 0.515 346 M N -1.021 118.672 119.600 0.155 0.000 2.117 346 M HA -0.198 4.280 4.480 -0.002 0.000 0.262 346 M C 2.288 178.609 176.300 0.035 0.000 1.065 346 M CA 1.852 57.199 55.300 0.078 0.000 1.114 346 M CB -0.148 32.484 32.600 0.053 0.000 1.361 346 M HN 0.276 nan 8.290 nan 0.000 0.408 347 A N 0.293 123.128 122.820 0.025 0.000 1.902 347 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 347 A C 2.138 179.710 177.584 -0.020 0.000 1.181 347 A CA 1.929 53.968 52.037 0.002 0.000 0.623 347 A CB -0.775 18.229 19.000 0.007 0.000 0.818 347 A HN 0.613 nan 8.150 nan 0.000 0.443 348 R N -0.218 120.260 120.500 -0.037 0.000 2.081 348 R HA -0.072 4.266 4.340 -0.002 0.000 0.235 348 R C 1.895 178.167 176.300 -0.047 0.000 1.131 348 R CA 1.760 57.821 56.100 -0.066 0.000 0.960 348 R CB -0.407 29.807 30.300 -0.143 0.000 0.856 348 R HN 0.531 nan 8.270 nan 0.000 0.436 349 I N 0.195 120.755 120.570 -0.016 0.000 2.286 349 I HA -0.340 3.828 4.170 -0.002 0.000 0.248 349 I C 2.458 178.539 176.117 -0.060 0.000 1.115 349 I CA 0.923 62.212 61.300 -0.018 0.000 1.392 349 I CB -0.272 37.736 38.000 0.014 0.000 1.065 349 I HN 0.323 nan 8.210 nan 0.000 0.418 350 C N 0.098 119.364 119.300 -0.056 0.000 2.429 350 C HA -0.130 4.329 4.460 -0.002 0.000 0.277 350 C C 2.681 177.624 174.990 -0.080 0.000 1.262 350 C CA 0.372 59.344 59.018 -0.077 0.000 1.733 350 C CB -0.827 26.883 27.740 -0.051 0.000 2.010 350 C HN 0.455 nan 8.230 nan 0.000 0.483 351 L N 1.282 122.466 121.223 -0.066 0.000 2.056 351 L HA -0.077 4.262 4.340 -0.002 0.000 0.207 351 L C 2.474 179.311 176.870 -0.054 0.000 1.078 351 L CA 1.986 56.783 54.840 -0.072 0.000 0.749 351 L CB -1.088 40.936 42.059 -0.059 0.000 0.901 351 L HN 0.305 nan 8.230 nan 0.000 0.433 352 E N -0.345 119.829 120.200 -0.042 0.000 2.077 352 E HA -0.159 4.190 4.350 -0.002 0.000 0.193 352 E C 2.140 178.747 176.600 0.011 0.000 0.989 352 E CA 1.499 57.889 56.400 -0.017 0.000 0.800 352 E CB -0.283 29.405 29.700 -0.020 0.000 0.746 352 E HN 0.436 nan 8.360 nan 0.000 0.452 353 A N 0.463 123.255 122.820 -0.047 0.000 1.972 353 A HA -0.228 4.090 4.320 -0.002 0.000 0.219 353 A C 2.211 179.849 177.584 0.089 0.000 1.169 353 A CA 1.684 53.671 52.037 -0.083 0.000 0.635 353 A CB -0.643 18.058 19.000 -0.498 0.000 0.810 353 A HN 0.421 nan 8.150 nan 0.000 0.446 354 Q N -0.136 119.674 119.800 0.016 0.000 2.124 354 Q HA -0.145 4.193 4.340 -0.002 0.000 0.202 354 Q C 2.175 178.223 176.000 0.080 0.000 0.977 354 Q CA 1.700 57.522 55.803 0.032 0.000 0.850 354 Q CB -0.107 28.585 28.738 -0.078 0.000 0.901 354 Q HN 0.657 nan 8.270 nan 0.000 0.429 355 S N 0.369 116.113 115.700 0.073 0.000 2.368 355 S HA -0.138 4.330 4.470 -0.002 0.000 0.225 355 S C 1.921 176.618 174.600 0.162 0.000 1.030 355 S CA 1.050 59.306 58.200 0.095 0.000 0.999 355 S CB -0.253 62.988 63.200 0.069 0.000 0.844 355 S HN 0.552 nan 8.310 nan 0.000 0.459 356 A N 0.578 123.532 122.820 0.222 0.000 2.121 356 A HA 0.165 4.484 4.320 -0.002 0.000 0.218 356 A C 0.878 178.663 177.584 0.335 0.000 1.154 356 A CA 0.334 52.535 52.037 0.273 0.000 0.679 356 A CB -0.395 18.800 19.000 0.325 0.000 0.795 356 A HN 0.383 nan 8.150 nan 0.000 0.458 357 L N 0.796 122.225 121.223 0.343 0.000 2.455 357 L HA 0.155 4.494 4.340 -0.002 0.000 0.272 357 L C 0.075 177.089 176.870 0.241 0.000 1.174 357 L CA -0.017 55.015 54.840 0.319 0.000 0.869 357 L CB 0.199 42.452 42.059 0.323 0.000 1.130 357 L HN 0.224 nan 8.230 nan 0.000 0.474 358 N N 3.093 121.870 118.700 0.128 0.000 2.602 358 N HA 0.072 4.811 4.740 -0.002 0.000 0.238 358 N C 0.606 176.244 175.510 0.213 0.000 1.084 358 N CA 0.004 53.087 53.050 0.055 0.000 0.952 358 N CB 0.594 38.909 38.487 -0.287 0.000 1.244 358 N HN 0.658 nan 8.380 nan 0.000 0.512 359 E N 1.201 121.578 120.200 0.294 0.000 2.153 359 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 359 E C 0.841 177.666 176.600 0.374 0.000 0.988 359 E CA 1.103 57.721 56.400 0.362 0.000 0.811 359 E CB -0.063 29.857 29.700 0.368 0.000 0.746 359 E HN 0.605 nan 8.360 nan 0.000 0.466 360 Y N 0.351 120.724 120.300 0.122 0.000 2.163 360 Y HA -0.219 4.330 4.550 -0.002 0.000 0.288 360 Y C 2.062 177.959 175.900 -0.004 0.000 1.136 360 Y CA 1.111 59.118 58.100 -0.154 0.000 1.147 360 Y CB -0.284 38.031 38.460 -0.242 0.000 0.987 360 Y HN -0.140 nan 8.280 nan 0.000 0.509 361 V N -0.235 119.683 119.914 0.006 0.000 2.343 361 V HA -0.309 3.810 4.120 -0.002 0.000 0.247 361 V C 2.236 178.307 176.094 -0.040 0.000 1.051 361 V CA 2.098 64.342 62.300 -0.094 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 -0.504 119.418 119.950 -0.046 0.000 2.126 362 F HA -0.271 4.255 4.527 -0.003 0.000 0.299 362 F C 2.217 178.037 175.800 0.034 0.000 1.096 362 F CA 1.913 59.914 58.000 0.002 0.000 1.255 362 F CB -0.177 38.861 39.000 0.063 0.000 0.997 362 F HN 0.273 nan 8.300 nan 0.000 0.479 363 F N 1.540 121.562 119.950 0.120 0.000 2.102 363 F HA -0.242 4.283 4.527 -0.002 0.000 0.298 363 F C 2.164 177.959 175.800 -0.008 0.000 1.105 363 F CA 1.782 59.815 58.000 0.056 0.000 1.239 363 F CB -1.073 37.916 39.000 -0.019 0.000 0.991 363 F HN -0.119 nan 8.300 nan 0.000 0.474 364 N N 0.333 118.733 118.700 -0.500 0.000 2.166 364 N HA -0.146 4.593 4.740 -0.002 0.000 0.186 364 N C 2.022 177.364 175.510 -0.280 0.000 1.019 364 N CA 1.576 54.294 53.050 -0.554 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 4.464 4.470 -0.002 0.000 0.225 365 S C 2.139 176.706 174.600 -0.054 0.000 1.030 365 S CA 0.599 58.738 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 1.520 122.093 120.570 0.005 0.000 2.226 366 I HA -0.189 3.980 4.170 -0.002 0.000 0.245 366 I C 2.474 178.592 176.117 0.001 0.000 1.100 366 I CA 1.191 62.496 61.300 0.008 0.000 1.374 366 I CB -0.163 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 4.122 4.320 -0.002 0.000 0.207 367 K C 2.018 178.603 176.600 -0.025 0.000 1.049 367 K CA 1.315 57.624 56.287 0.038 0.000 0.931 367 K CB 0.070 32.435 32.500 -0.226 0.000 0.714 367 K HN 0.148 nan 8.250 nan 0.000 0.440 368 K N 0.485 120.840 120.400 -0.076 0.000 2.209 368 K HA -0.125 4.194 4.320 -0.002 0.000 0.204 368 K C 1.934 178.517 176.600 -0.029 0.000 1.048 368 K CA 0.984 57.233 56.287 -0.062 0.000 0.940 368 K CB -0.088 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 1.306 122.520 121.223 -0.015 0.000 2.554 369 L HA -0.031 4.307 4.340 -0.002 0.000 0.226 369 L C 0.591 177.478 176.870 0.028 0.000 1.137 369 L CA 0.178 55.019 54.840 0.001 0.000 0.863 369 L CB -0.036 42.019 42.059 -0.006 0.000 0.985 369 L HN 0.066 nan 8.230 nan 0.000 0.451 370 Q N -0.131 119.696 119.800 0.045 0.000 2.293 370 Q HA 0.098 4.437 4.340 -0.002 0.000 0.251 370 Q C -0.408 175.641 176.000 0.081 0.000 0.930 370 Q CA -0.207 55.645 55.803 0.081 0.000 0.893 370 Q CB 0.783 29.591 28.738 0.117 0.000 1.215 370 Q HN 0.167 nan 8.270 nan 0.000 0.425 371 H N 1.451 120.528 119.070 0.011 0.000 2.848 371 H HA 0.207 4.762 4.556 -0.002 0.000 0.341 371 H C -0.931 174.399 175.328 0.003 0.000 1.060 371 H CA 0.023 56.073 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 7.793 127.981 120.570 -0.636 0.000 2.436 372 I HA 0.259 4.428 4.170 -0.002 0.000 0.289 372 I C -1.829 173.945 176.117 -0.573 0.000 1.010 372 I CA -2.744 58.285 61.300 -0.453 0.000 1.098 372 I CB 1.180 39.050 38.000 -0.216 0.000 1.266 372 I HN 0.752 nan 8.210 nan 0.000 0.434 373 P HA 0.490 nan 4.420 nan 0.000 0.297 373 P C -0.289 176.965 177.300 -0.078 0.000 1.303 373 P CA -0.280 62.720 63.100 -0.165 0.000 0.753 373 P CB 1.196 32.857 31.700 -0.066 0.000 1.281 374 M N -1.370 118.240 119.600 0.016 0.000 2.599 374 M HA 0.230 4.709 4.480 -0.002 0.000 0.173 374 M C 0.208 176.532 176.300 0.040 0.000 2.093 374 M CA -0.121 55.235 55.300 0.094 0.000 1.278 374 M CB -0.039 32.612 32.600 0.085 0.000 1.354 374 M HN 0.440 nan 8.290 nan 0.000 0.619 375 S N -0.205 115.499 115.700 0.006 0.000 2.535 375 S HA 0.724 5.193 4.470 -0.002 0.000 0.272 375 S C 0.132 174.700 174.600 -0.053 0.000 1.149 375 S CA -0.288 57.885 58.200 -0.044 0.000 0.888 375 S CB 1.759 64.923 63.200 -0.060 0.000 1.110 375 S HN 0.494 nan 8.310 nan 0.000 0.463 376 A N 2.379 125.144 122.820 -0.091 0.000 1.892 376 A HA -0.161 4.158 4.320 -0.002 0.000 0.218 376 A C 1.871 179.463 177.584 0.013 0.000 1.188 376 A CA 2.335 54.351 52.037 -0.035 0.000 0.631 376 A CB -1.257 17.736 19.000 -0.011 0.000 0.822 376 A HN 1.023 nan 8.150 nan 0.000 0.447 377 D N -0.261 120.132 120.400 -0.010 0.000 2.144 377 D HA -0.219 4.419 4.640 -0.002 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 40.106 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 4.246 4.350 -0.002 0.000 0.193 378 E C 2.143 178.730 176.600 -0.022 0.000 0.989 378 E CA 1.263 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 0.235 123.039 122.820 -0.028 0.000 1.933 379 A HA -0.129 4.189 4.320 -0.002 0.000 0.218 379 A C 2.401 179.945 177.584 -0.068 0.000 1.175 379 A CA 1.350 53.352 52.037 -0.058 0.000 0.628 379 A CB -0.624 18.356 19.000 -0.034 0.000 0.814 379 A HN 0.236 nan 8.150 nan 0.000 0.444 380 V N -0.817 119.076 119.914 -0.034 0.000 2.295 380 V HA -0.319 3.800 4.120 -0.002 0.000 0.246 380 V C 2.666 178.724 176.094 -0.059 0.000 1.049 380 V CA 2.152 64.431 62.300 -0.034 0.000 1.024 380 V CB -0.876 30.947 31.823 -0.000 0.000 0.648 380 V HN 0.732 nan 8.190 nan 0.000 0.447 381 C N -0.460 118.806 119.300 -0.057 0.000 2.446 381 C HA -0.124 4.334 4.460 -0.002 0.000 0.277 381 C C 3.282 178.158 174.990 -0.190 0.000 1.275 381 C CA 1.427 60.405 59.018 -0.067 0.000 1.727 381 C CB -0.979 26.778 27.740 0.029 0.000 2.010 381 C HN 0.705 nan 8.230 nan 0.000 0.486 382 S N 1.592 117.043 115.700 -0.415 0.000 2.355 382 S HA -0.174 4.295 4.470 -0.002 0.000 0.222 382 S C 2.084 176.623 174.600 -0.101 0.000 1.031 382 S CA 2.437 60.296 58.200 -0.568 0.000 0.993 382 S CB -0.664 62.066 63.200 -0.784 0.000 0.859 382 S HN 0.723 nan 8.310 nan 0.000 0.453 383 S N 1.671 117.324 115.700 -0.079 0.000 2.399 383 S HA 0.084 4.553 4.470 -0.002 0.000 0.231 383 S C 2.114 176.703 174.600 -0.018 0.000 1.022 383 S CA 1.200 59.398 58.200 -0.003 0.000 0.983 383 S CB -0.986 62.202 63.200 -0.021 0.000 0.803 383 S HN 0.827 nan 8.310 nan 0.000 0.480 384 A N 1.249 124.033 122.820 -0.061 0.000 1.933 384 A HA 0.079 4.398 4.320 -0.002 0.000 0.218 384 A C 2.407 179.934 177.584 -0.095 0.000 1.175 384 A CA 1.627 53.620 52.037 -0.073 0.000 0.628 384 A CB -1.082 17.871 19.000 -0.078 0.000 0.814 384 A HN 0.500 nan 8.150 nan 0.000 0.444 385 V N 1.228 121.063 119.914 -0.131 0.000 2.407 385 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 385 V C 2.474 178.430 176.094 -0.230 0.000 1.055 385 V CA 2.068 64.219 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 0.012 118.669 118.700 -0.072 0.000 2.166 386 N HA -0.177 4.562 4.740 -0.002 0.000 0.186 386 N C 1.944 177.533 175.510 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 0.048 115.765 115.700 0.028 0.000 2.382 387 S HA -0.062 4.407 4.470 -0.002 0.000 0.228 387 S C 2.062 176.636 174.600 -0.042 0.000 1.027 387 S CA 0.761 58.950 58.200 -0.017 0.000 0.991 387 S CB -0.105 63.059 63.200 -0.061 0.000 0.823 387 S HN 0.197 nan 8.310 nan 0.000 0.469 388 V N 0.387 120.247 119.914 -0.091 0.000 2.295 388 V HA -0.186 3.933 4.120 -0.002 0.000 0.246 388 V C 1.882 177.889 176.094 -0.145 0.000 1.049 388 V CA 1.669 63.873 62.300 -0.160 0.000 1.024 388 V CB -0.834 30.814 31.823 -0.291 0.000 0.648 388 V HN 0.490 nan 8.190 nan 0.000 0.447 389 Y N 0.601 120.890 120.300 -0.018 0.000 2.181 389 Y HA -0.183 4.365 4.550 -0.002 0.000 0.288 389 Y C 2.577 178.493 175.900 0.026 0.000 1.146 389 Y CA 1.696 59.817 58.100 0.035 0.000 1.164 389 Y CB -0.366 38.189 38.460 0.158 0.000 0.982 389 Y HN 0.301 nan 8.280 nan 0.000 0.515 390 E N -0.763 119.538 120.200 0.169 0.000 2.110 390 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 390 E C 1.983 178.613 176.600 0.050 0.000 0.988 390 E CA 1.827 58.284 56.400 0.095 0.000 0.804 390 E CB -0.116 29.627 29.700 0.072 0.000 0.745 390 E HN 0.539 nan 8.360 nan 0.000 0.458 391 T N -2.282 112.286 114.554 0.023 0.000 3.081 391 T HA 0.140 4.489 4.350 -0.002 0.000 0.250 391 T C 0.562 175.347 174.700 0.143 0.000 1.100 391 T CA -0.100 62.028 62.100 0.047 0.000 1.038 391 T CB 0.042 68.847 68.868 -0.104 0.000 0.962 391 T HN -0.003 nan 8.240 nan 0.000 0.516 392 K N 0.955 121.402 120.400 0.080 0.000 3.096 392 K HA -0.108 4.210 4.320 -0.002 0.000 0.266 392 K C 0.176 176.818 176.600 0.069 0.000 1.043 392 K CA 0.037 56.360 56.287 0.059 0.000 0.758 392 K CB -2.038 30.503 32.500 0.068 0.000 1.260 392 K HN 0.727 nan 8.250 nan 0.000 0.481 393 A N 1.169 124.021 122.820 0.053 0.000 2.477 393 A HA 0.067 4.385 4.320 -0.002 0.000 0.246 393 A C 1.025 178.601 177.584 -0.013 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 0.793 121.195 120.400 0.004 0.000 2.374 394 K HA 0.381 4.699 4.320 -0.002 0.000 0.196 394 K C 0.297 176.860 176.600 -0.062 0.000 1.023 394 K CA 0.937 57.209 56.287 -0.026 0.000 1.103 394 K CB 0.276 32.780 32.500 0.007 0.000 0.848 394 K HN 0.789 nan 8.250 nan 0.000 0.528 395 A N 0.880 123.671 122.820 -0.049 0.000 2.599 395 A HA 0.740 5.058 4.320 -0.002 0.000 0.290 395 A C -1.730 175.824 177.584 -0.049 0.000 1.101 395 A CA -0.707 51.292 52.037 -0.063 0.000 0.674 395 A CB 1.526 20.542 19.000 0.028 0.000 1.277 395 A HN 0.101 nan 8.150 nan 0.000 0.419 396 M N 0.757 120.326 119.600 -0.051 0.000 2.446 396 M HA 0.605 5.083 4.480 -0.002 0.000 0.294 396 M C -1.855 174.442 176.300 -0.005 0.000 1.158 396 M CA -0.591 54.685 55.300 -0.040 0.000 0.899 396 M CB 2.458 35.013 32.600 -0.074 0.000 1.687 396 M HN 0.515 nan 8.290 nan 0.000 0.455 397 V N 3.903 123.821 119.914 0.007 0.000 2.588 397 V HA 0.728 4.847 4.120 -0.002 0.000 0.304 397 V C -0.948 175.160 176.094 0.023 0.000 1.042 397 V CA -0.726 61.589 62.300 0.024 0.000 0.877 397 V CB 1.970 33.819 31.823 0.044 0.000 0.996 397 V HN 0.673 nan 8.190 nan 0.000 0.425 398 V N 4.022 123.947 119.914 0.018 0.000 2.823 398 V HA 0.616 4.735 4.120 -0.002 0.000 0.312 398 V C -0.874 175.234 176.094 0.024 0.000 1.072 398 V CA -0.986 61.331 62.300 0.028 0.000 0.937 398 V CB 1.976 33.812 31.823 0.021 0.000 1.013 398 V HN 0.545 nan 8.190 nan 0.000 0.430 399 L N 2.894 124.141 121.223 0.040 0.000 2.257 399 L HA 0.699 5.037 4.340 -0.002 0.000 0.290 399 L C 0.314 177.197 176.870 0.021 0.000 1.044 399 L CA 0.608 55.454 54.840 0.010 0.000 0.810 399 L CB 1.119 43.175 42.059 -0.005 0.000 1.193 399 L HN 0.875 nan 8.230 nan 0.000 0.425 400 S N 2.620 118.331 115.700 0.017 0.000 2.614 400 S HA 0.490 4.959 4.470 -0.002 0.000 0.288 400 S C 0.440 175.062 174.600 0.037 0.000 1.137 400 S CA -0.705 57.514 58.200 0.031 0.000 0.992 400 S CB 0.710 63.932 63.200 0.036 0.000 1.026 400 S HN 0.632 nan 8.310 nan 0.000 0.486 401 N N 2.244 120.969 118.700 0.040 0.000 2.349 401 N HA -0.050 4.689 4.740 -0.002 0.000 0.180 401 N C 1.906 177.448 175.510 0.053 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 -2.064 112.517 114.554 0.045 0.000 2.995 402 T HA 0.136 4.484 4.350 -0.002 0.000 0.269 402 T C 1.554 176.278 174.700 0.039 0.000 1.091 402 T CA 1.495 63.619 62.100 0.040 0.000 1.128 402 T CB -0.147 68.743 68.868 0.038 0.000 0.891 402 T HN 0.370 nan 8.240 nan 0.000 0.492 403 G N 1.160 109.984 108.800 0.041 0.000 2.195 403 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.246 403 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.246 403 G C 0.980 175.903 174.900 0.039 0.000 0.984 403 G CA 0.538 45.661 45.100 0.038 0.000 0.633 403 G HN 0.577 nan 8.290 nan 0.000 0.525 404 R N 0.734 121.259 120.500 0.042 0.000 2.080 404 R HA -0.031 4.308 4.340 -0.002 0.000 0.236 404 R C 2.832 179.163 176.300 0.053 0.000 1.137 404 R CA 2.199 58.326 56.100 0.045 0.000 0.943 404 R CB -0.418 29.910 30.300 0.048 0.000 0.846 404 R HN 0.417 nan 8.270 nan 0.000 0.431 405 S N 0.152 115.886 115.700 0.057 0.000 2.383 405 S HA -0.174 4.295 4.470 -0.002 0.000 0.229 405 S C 1.923 176.556 174.600 0.056 0.000 1.030 405 S CA 1.236 59.473 58.200 0.062 0.000 1.002 405 S CB -0.194 63.042 63.200 0.060 0.000 0.829 405 S HN 0.538 nan 8.310 nan 0.000 0.467 406 A N 1.777 124.624 122.820 0.045 0.000 1.902 406 A HA -0.100 4.219 4.320 -0.002 0.000 0.217 406 A C 2.147 179.756 177.584 0.041 0.000 1.181 406 A CA 1.243 53.303 52.037 0.038 0.000 0.623 406 A CB -0.437 18.581 19.000 0.029 0.000 0.818 406 A HN 0.412 nan 8.150 nan 0.000 0.443 407 R N -1.310 119.214 120.500 0.041 0.000 2.096 407 R HA -0.084 4.255 4.340 -0.002 0.000 0.235 407 R C 2.045 178.374 176.300 0.049 0.000 1.127 407 R CA 1.308 57.429 56.100 0.035 0.000 0.968 407 R CB -0.503 29.814 30.300 0.029 0.000 0.861 407 R HN 0.450 nan 8.270 nan 0.000 0.440 408 L N 0.540 121.808 121.223 0.074 0.000 2.046 408 L HA -0.154 4.184 4.340 -0.002 0.000 0.208 408 L C 2.097 179.089 176.870 0.203 0.000 1.077 408 L CA 1.521 56.437 54.840 0.126 0.000 0.747 408 L CB -0.248 41.884 42.059 0.123 0.000 0.896 408 L HN -0.069 nan 8.230 nan 0.000 0.432 409 V N -0.475 119.527 119.914 0.145 0.000 2.358 409 V HA -0.248 3.870 4.120 -0.002 0.000 0.246 409 V C 2.689 178.863 176.094 0.132 0.000 1.047 409 V CA 1.526 63.915 62.300 0.148 0.000 1.035 409 V CB -1.205 30.658 31.823 0.066 0.000 0.658 409 V HN 0.556 nan 8.190 nan 0.000 0.452 410 A N 0.152 123.012 122.820 0.067 0.000 2.019 410 A HA -0.247 4.072 4.320 -0.002 0.000 0.219 410 A C 2.307 179.888 177.584 -0.006 0.000 1.164 410 A CA 1.955 54.007 52.037 0.025 0.000 0.644 410 A CB -0.520 18.487 19.000 0.011 0.000 0.805 410 A HN 0.597 nan 8.150 nan 0.000 0.449 411 K N -1.493 118.898 120.400 -0.014 0.000 2.211 411 K HA -0.176 4.143 4.320 -0.002 0.000 0.204 411 K C 0.922 177.365 176.600 -0.263 0.000 1.047 411 K CA 1.574 57.769 56.287 -0.153 0.000 0.935 411 K CB -0.316 32.065 32.500 -0.198 0.000 0.728 411 K HN 0.527 nan 8.250 nan 0.000 0.452 412 Y N 1.146 121.488 120.300 0.070 0.000 2.461 412 Y HA 0.221 4.770 4.550 -0.002 0.000 0.277 412 Y C -0.187 175.798 175.900 0.142 0.000 1.182 412 Y CA -0.171 58.039 58.100 0.184 0.000 1.276 412 Y CB 0.418 39.030 38.460 0.253 0.000 1.087 412 Y HN -0.031 nan 8.280 nan 0.000 0.519 413 R N -0.423 120.126 120.500 0.082 0.000 3.146 413 R HA -0.155 4.184 4.340 -0.002 0.000 0.250 413 R C -2.980 173.400 176.300 0.134 0.000 0.912 413 R CA 0.187 56.307 56.100 0.034 0.000 0.633 413 R CB -2.070 28.158 30.300 -0.121 0.000 1.180 413 R HN 0.269 nan 8.270 nan 0.000 0.464 414 P HA 0.012 nan 4.420 nan 0.000 0.272 414 P C 0.418 177.672 177.300 -0.077 0.000 1.240 414 P CA -0.157 62.863 63.100 -0.133 0.000 0.791 414 P CB 0.439 32.028 31.700 -0.186 0.000 0.978 415 N N 0.054 118.593 118.700 -0.269 0.000 2.327 415 N HA 0.060 4.799 4.740 -0.002 0.000 0.231 415 N C -0.216 175.301 175.510 0.012 0.000 1.130 415 N CA -0.454 52.583 53.050 -0.022 0.000 0.845 415 N CB -1.142 37.401 38.487 0.092 0.000 1.073 415 N HN 0.446 nan 8.380 nan 0.000 0.496 416 C N -2.709 116.535 119.300 -0.094 0.000 3.171 416 C HA 0.751 5.210 4.460 -0.002 0.000 0.308 416 C C -3.017 171.659 174.990 -0.523 0.000 1.334 416 C CA -1.957 56.904 59.018 -0.262 0.000 1.473 416 C CB 1.473 29.073 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 -0.835 176.236 177.300 -0.381 0.000 1.209 417 P CA 0.298 62.839 63.100 -0.932 0.000 0.776 417 P CB 0.301 31.246 31.700 -1.259 0.000 0.876 418 I N 1.928 122.371 120.570 -0.212 0.000 2.378 418 I HA 0.261 4.430 4.170 -0.002 0.000 0.291 418 I C -0.491 175.610 176.117 -0.026 0.000 0.992 418 I CA -0.783 60.463 61.300 -0.090 0.000 1.154 418 I CB 1.743 39.712 38.000 -0.051 0.000 1.315 418 I HN -0.055 nan 8.210 nan 0.000 0.448 419 V N 5.817 125.734 119.914 0.005 0.000 2.378 419 V HA 0.244 4.363 4.120 -0.002 0.000 0.288 419 V C -0.313 175.771 176.094 -0.016 0.000 1.016 419 V CA -0.639 61.674 62.300 0.021 0.000 0.840 419 V CB 1.515 33.407 31.823 0.114 0.000 0.994 419 V HN 0.864 nan 8.190 nan 0.000 0.431 420 C N 6.628 125.901 119.300 -0.045 0.000 2.330 420 C HA 0.762 5.221 4.460 -0.002 0.000 0.344 420 C C 0.017 174.977 174.990 -0.051 0.000 1.273 420 C CA -0.168 58.831 59.018 -0.031 0.000 1.879 420 C CB 0.431 28.163 27.740 -0.013 0.000 2.376 420 C HN 0.701 nan 8.230 nan 0.000 0.534 421 V N 6.370 126.263 119.914 -0.034 0.000 2.357 421 V HA 0.557 4.676 4.120 -0.002 0.000 0.284 421 V C 0.416 176.504 176.094 -0.010 0.000 1.018 421 V CA 0.021 62.298 62.300 -0.038 0.000 0.841 421 V CB 1.521 33.300 31.823 -0.073 0.000 0.991 421 V HN 1.001 nan 8.190 nan 0.000 0.437 422 T N 2.135 116.716 114.554 0.045 0.000 2.893 422 T HA 0.400 4.749 4.350 -0.002 0.000 0.291 422 T C 0.838 175.633 174.700 0.159 0.000 1.028 422 T CA 0.234 62.391 62.100 0.095 0.000 0.995 422 T CB 1.738 70.675 68.868 0.115 0.000 1.051 422 T HN 0.845 nan 8.240 nan 0.000 0.470 423 T N 1.312 115.964 114.554 0.163 0.000 3.122 423 T HA 0.395 4.743 4.350 -0.002 0.000 0.250 423 T C 0.504 175.441 174.700 0.395 0.000 1.067 423 T CA -0.228 61.996 62.100 0.207 0.000 0.966 423 T CB -0.023 68.946 68.868 0.169 0.000 1.002 423 T HN 0.329 nan 8.240 nan 0.000 0.542 424 R N 0.221 120.930 120.500 0.347 0.000 2.480 424 R HA 0.610 4.949 4.340 -0.002 0.000 0.306 424 R C 0.826 177.201 176.300 0.123 0.000 0.958 424 R CA -0.629 55.611 56.100 0.233 0.000 0.861 424 R CB 1.214 31.585 30.300 0.118 0.000 1.171 424 R HN 0.056 nan 8.270 nan 0.000 0.445 425 L N 1.645 122.794 121.223 -0.124 0.000 2.083 425 L HA -0.219 4.120 4.340 -0.002 0.000 0.209 425 L C 2.199 179.001 176.870 -0.113 0.000 1.083 425 L CA 1.499 56.174 54.840 -0.276 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 -0.654 119.104 119.800 -0.070 0.000 2.170 426 Q HA -0.202 4.136 4.340 -0.002 0.000 0.203 426 Q C 1.965 177.958 176.000 -0.012 0.000 0.976 426 Q CA 2.044 57.822 55.803 -0.041 0.000 0.858 426 Q CB 0.059 28.778 28.738 -0.031 0.000 0.907 426 Q HN 0.374 nan 8.270 nan 0.000 0.433 427 T N -0.302 114.259 114.554 0.012 0.000 2.788 427 T HA -0.169 4.180 4.350 -0.002 0.000 0.268 427 T C 1.841 176.557 174.700 0.027 0.000 1.044 427 T CA 1.299 63.416 62.100 0.030 0.000 1.139 427 T CB -0.390 68.511 68.868 0.055 0.000 0.867 427 T HN 0.455 nan 8.240 nan 0.000 0.454 428 C N 1.398 120.713 119.300 0.024 0.000 2.429 428 C HA -0.019 4.440 4.460 -0.002 0.000 0.277 428 C C 2.822 177.816 174.990 0.007 0.000 1.262 428 C CA 0.375 59.403 59.018 0.018 0.000 1.733 428 C CB -1.005 26.742 27.740 0.013 0.000 2.010 428 C HN 0.557 nan 8.230 nan 0.000 0.483 429 R N 0.543 121.038 120.500 -0.008 0.000 2.075 429 R HA -0.132 4.206 4.340 -0.002 0.000 0.232 429 R C 2.299 178.604 176.300 0.009 0.000 1.126 429 R CA 1.206 57.303 56.100 -0.005 0.000 0.963 429 R CB -0.425 29.861 30.300 -0.023 0.000 0.858 429 R HN 0.657 nan 8.270 nan 0.000 0.435 430 Q N 0.616 120.421 119.800 0.009 0.000 2.170 430 Q HA -0.070 4.269 4.340 -0.002 0.000 0.203 430 Q C 1.970 177.989 176.000 0.032 0.000 0.976 430 Q CA 0.966 56.781 55.803 0.020 0.000 0.858 430 Q CB 0.009 28.756 28.738 0.016 0.000 0.907 430 Q HN 0.371 nan 8.270 nan 0.000 0.433 431 L N 0.773 122.014 121.223 0.030 0.000 2.622 431 L HA -0.074 4.265 4.340 -0.002 0.000 0.233 431 L C 1.093 177.986 176.870 0.039 0.000 1.156 431 L CA 0.015 54.875 54.840 0.033 0.000 0.866 431 L CB -0.198 41.878 42.059 0.028 0.000 0.980 431 L HN 0.187 nan 8.230 nan 0.000 0.448 432 N N 0.675 119.400 118.700 0.041 0.000 2.512 432 N HA -0.083 4.656 4.740 -0.002 0.000 0.183 432 N C 1.554 177.100 175.510 0.060 0.000 1.073 432 N CA 0.796 53.876 53.050 0.050 0.000 0.911 432 N CB 0.005 38.520 38.487 0.047 0.000 0.964 432 N HN 0.531 nan 8.380 nan 0.000 0.447 433 I N -4.030 116.577 120.570 0.062 0.000 3.956 433 I HA 0.242 4.410 4.170 -0.002 0.000 0.333 433 I C -0.323 175.821 176.117 0.045 0.000 1.302 433 I CA 0.054 61.394 61.300 0.065 0.000 1.122 433 I CB 0.081 38.135 38.000 0.090 0.000 1.013 433 I HN -0.279 nan 8.210 nan 0.000 0.405 434 T N 3.085 117.663 114.554 0.039 0.000 2.767 434 T HA 0.334 4.682 4.350 -0.002 0.000 0.284 434 T C -0.124 174.593 174.700 0.028 0.000 0.973 434 T CA -0.422 61.694 62.100 0.027 0.000 0.996 434 T CB 1.302 70.186 68.868 0.025 0.000 0.927 434 T HN 0.401 nan 8.240 nan 0.000 0.456 435 Q N 1.857 121.666 119.800 0.016 0.000 2.392 435 Q HA 0.459 4.798 4.340 -0.002 0.000 0.262 435 Q C 1.088 177.110 176.000 0.036 0.000 1.003 435 Q CA 0.420 56.236 55.803 0.022 0.000 0.888 435 Q CB -0.137 28.601 28.738 -0.001 0.000 1.260 435 Q HN 0.842 nan 8.270 nan 0.000 0.435 436 G N 0.350 109.195 108.800 0.075 0.000 2.153 436 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.252 436 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.252 436 G C -0.369 174.571 174.900 0.066 0.000 0.994 436 G CA 0.104 45.275 45.100 0.119 0.000 0.698 436 G HN 0.693 nan 8.290 nan 0.000 0.521 437 V N -0.146 119.803 119.914 0.059 0.000 2.656 437 V HA 0.654 4.773 4.120 -0.002 0.000 0.307 437 V C -0.059 176.067 176.094 0.054 0.000 1.051 437 V CA -0.782 61.541 62.300 0.037 0.000 0.893 437 V CB 2.005 33.844 31.823 0.026 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 0.045 0.000 2.222 438 E HA 0.615 4.964 4.350 -0.002 0.000 0.267 438 E C -1.154 175.393 176.600 -0.088 0.000 0.884 438 E CA -0.482 55.941 56.400 0.039 0.000 0.764 438 E CB 2.255 32.064 29.700 0.181 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 -0.117 0.000 2.509 439 S HA 0.467 4.935 4.470 -0.002 0.000 0.297 439 S C -0.623 173.827 174.600 -0.251 0.000 1.118 439 S CA -0.748 57.372 58.200 -0.135 0.000 1.074 439 S CB 1.451 64.633 63.200 -0.029 0.000 1.038 439 S HN 0.229 nan 8.310 nan 0.000 0.498 440 V N 3.817 123.601 119.914 -0.217 0.000 2.409 440 V HA 0.406 4.525 4.120 -0.002 0.000 0.291 440 V C -0.623 175.505 176.094 0.057 0.000 1.020 440 V CA -0.784 61.422 62.300 -0.157 0.000 0.848 440 V CB 0.967 32.655 31.823 -0.225 0.000 0.990 440 V HN 0.840 nan 8.190 nan 0.000 0.430 441 F N 6.067 126.008 119.950 -0.014 0.000 2.427 441 F HA 0.593 5.118 4.527 -0.002 0.000 0.352 441 F C -0.725 175.142 175.800 0.111 0.000 1.100 441 F CA -1.062 56.962 58.000 0.040 0.000 1.191 441 F CB 0.770 39.778 39.000 0.014 0.000 1.128 441 F HN 0.429 nan 8.300 nan 0.000 0.533 442 F N 6.453 125.903 119.950 -0.833 0.000 2.460 442 F HA 0.278 4.803 4.527 -0.002 0.000 0.341 442 F C -0.630 174.565 175.800 -1.008 0.000 1.130 442 F CA -0.885 56.700 58.000 -0.693 0.000 0.962 442 F CB 0.543 39.357 39.000 -0.311 0.000 1.171 442 F HN 0.404 nan 8.300 nan 0.000 0.436 443 D N 5.081 124.767 120.400 -1.190 0.000 2.374 443 D HA 0.282 4.920 4.640 -0.002 0.000 0.240 443 D C 0.918 176.921 176.300 -0.494 0.000 1.229 443 D CA 0.376 53.941 54.000 -0.724 0.000 0.895 443 D CB 1.618 42.189 40.800 -0.380 0.000 1.046 443 D HN 0.718 nan 8.370 nan 0.000 0.498 444 A N 4.057 126.771 122.820 -0.177 0.000 1.933 444 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 444 A C 1.700 179.211 177.584 -0.122 0.000 1.175 444 A CA 1.312 53.338 52.037 -0.018 0.000 0.628 444 A CB -0.099 19.008 19.000 0.177 0.000 0.814 444 A HN 0.489 nan 8.150 nan 0.000 0.444 445 D N -0.472 119.872 120.400 -0.093 0.000 2.084 445 D HA -0.123 4.516 4.640 -0.002 0.000 0.194 445 D C 1.955 178.173 176.300 -0.137 0.000 0.990 445 D CA 1.693 55.634 54.000 -0.099 0.000 0.826 445 D CB -0.209 40.571 40.800 -0.035 0.000 0.971 445 D HN 0.384 nan 8.370 nan 0.000 0.453 446 K N 0.164 120.472 120.400 -0.154 0.000 2.026 446 K HA 0.031 4.350 4.320 -0.002 0.000 0.208 446 K C 1.610 178.077 176.600 -0.221 0.000 1.048 446 K CA 0.981 57.166 56.287 -0.170 0.000 0.929 446 K CB -0.107 32.288 32.500 -0.174 0.000 0.713 446 K HN 0.130 nan 8.250 nan 0.000 0.439 447 L N -0.561 120.468 121.223 -0.324 0.000 2.640 447 L HA 0.345 4.683 4.340 -0.002 0.000 0.230 447 L C 0.549 177.311 176.870 -0.180 0.000 1.123 447 L CA -0.188 54.447 54.840 -0.342 0.000 0.900 447 L CB 0.174 41.841 42.059 -0.654 0.000 1.146 447 L HN 0.395 nan 8.230 nan 0.000 0.484 448 G N -0.450 108.258 108.800 -0.152 0.000 2.746 448 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.685 448 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.685 448 G C 0.045 174.981 174.900 0.060 0.000 1.350 448 G CA -0.520 44.516 45.100 -0.107 0.000 0.837 448 G HN 0.157 nan 8.290 nan 0.000 0.564 449 H N 0.505 119.634 119.070 0.099 0.000 2.524 449 H HA 0.039 4.594 4.556 -0.002 0.000 0.282 449 H C 1.704 177.085 175.328 0.088 0.000 1.016 449 H CA 1.572 57.675 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 1.159 121.698 120.400 0.231 0.000 2.689 450 D HA -0.164 4.475 4.640 -0.002 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 -0.621 40.216 40.800 0.061 0.000 1.050 450 D HN 0.607 nan 8.370 nan 0.000 0.426 451 E N -0.998 119.230 120.200 0.046 0.000 2.204 451 E HA -0.115 4.233 4.350 -0.002 0.000 0.195 451 E C 2.106 178.703 176.600 -0.005 0.000 0.990 451 E CA 1.237 57.642 56.400 0.008 0.000 0.821 451 E CB -0.347 29.360 29.700 0.011 0.000 0.750 451 E HN 0.513 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 3.899 3.960 -0.002 0.000 0.209 452 G HA3 -0.060 3.899 3.960 -0.002 0.000 0.209 452 G C 0.641 175.521 174.900 -0.035 0.000 1.157 452 G CA 0.248 45.352 45.100 0.006 0.000 0.779 452 G HN 0.196 nan 8.290 nan 0.000 0.539 453 K N -0.943 119.362 120.400 -0.158 0.000 3.548 453 K HA -0.223 4.095 4.320 -0.002 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 -0.044 119.991 120.200 -0.275 0.000 2.110 454 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 454 E C 1.461 177.905 176.600 -0.259 0.000 0.988 454 E CA 1.620 57.857 56.400 -0.271 0.000 0.804 454 E CB -0.292 29.229 29.700 -0.299 0.000 0.745 454 E HN 0.607 nan 8.360 nan 0.000 0.458 455 H N 0.736 119.741 119.070 -0.108 0.000 2.326 455 H HA 0.073 4.628 4.556 -0.002 0.000 0.301 455 H C 2.276 177.477 175.328 -0.210 0.000 1.081 455 H CA 1.266 57.268 56.048 -0.077 0.000 1.334 455 H CB 0.046 29.841 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 -0.393 0.000 2.081 456 R HA -0.110 4.228 4.340 -0.002 0.000 0.235 456 R C 2.313 178.491 176.300 -0.203 0.000 1.131 456 R CA 1.274 57.069 56.100 -0.509 0.000 0.960 456 R CB -0.300 29.636 30.300 -0.607 0.000 0.856 456 R HN 0.151 nan 8.270 nan 0.000 0.436 457 V N 0.892 120.704 119.914 -0.171 0.000 2.343 457 V HA -0.251 3.868 4.120 -0.002 0.000 0.247 457 V C 2.409 178.495 176.094 -0.013 0.000 1.051 457 V CA 1.967 64.222 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 -0.073 122.746 122.820 -0.000 0.000 1.933 458 A HA -0.101 4.218 4.320 -0.002 0.000 0.218 458 A C 2.423 180.052 177.584 0.074 0.000 1.175 458 A CA 2.027 54.091 52.037 0.046 0.000 0.628 458 A CB -0.718 18.325 19.000 0.071 0.000 0.814 458 A HN 0.564 nan 8.150 nan 0.000 0.444 459 A N -0.462 122.410 122.820 0.086 0.000 1.902 459 A HA 0.136 4.455 4.320 -0.002 0.000 0.217 459 A C 2.415 180.072 177.584 0.121 0.000 1.181 459 A CA 1.903 54.011 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 -0.678 108.167 108.800 0.075 0.000 2.418 460 G HA2 -0.103 3.855 3.960 -0.002 0.000 0.217 460 G HA3 -0.103 3.855 3.960 -0.002 0.000 0.217 460 G C 1.518 176.510 174.900 0.153 0.000 1.158 460 G CA 1.180 46.337 45.100 0.095 0.000 0.771 460 G HN 0.303 nan 8.290 nan 0.000 0.545 461 V N 0.801 120.779 119.914 0.106 0.000 2.343 461 V HA -0.148 3.971 4.120 -0.002 0.000 0.247 461 V C 2.719 178.873 176.094 0.100 0.000 1.051 461 V CA 2.333 64.691 62.300 0.097 0.000 1.036 461 V CB -0.146 31.716 31.823 0.065 0.000 0.654 461 V HN 0.484 nan 8.190 nan 0.000 0.451 462 E N 0.196 120.458 120.200 0.104 0.000 2.077 462 E HA -0.259 4.090 4.350 -0.002 0.000 0.193 462 E C 1.916 178.570 176.600 0.090 0.000 0.989 462 E CA 1.688 58.138 56.400 0.083 0.000 0.800 462 E CB -0.536 29.216 29.700 0.086 0.000 0.746 462 E HN 0.560 nan 8.360 nan 0.000 0.452 463 F N 0.528 120.486 119.950 0.012 0.000 2.134 463 F HA -0.115 4.411 4.527 -0.002 0.000 0.299 463 F C 2.036 177.816 175.800 -0.032 0.000 1.097 463 F CA 1.756 59.757 58.000 0.001 0.000 1.264 463 F CB -0.525 38.494 39.000 0.032 0.000 1.001 463 F HN 0.121 nan 8.300 nan 0.000 0.479 464 A N 0.255 123.150 122.820 0.125 0.000 1.933 464 A HA -0.182 4.136 4.320 -0.002 0.000 0.218 464 A C 2.282 179.783 177.584 -0.139 0.000 1.175 464 A CA 1.697 53.752 52.037 0.032 0.000 0.628 464 A CB -0.666 18.440 19.000 0.176 0.000 0.814 464 A HN 0.444 nan 8.150 nan 0.000 0.444 465 K N 0.012 120.359 120.400 -0.088 0.000 2.057 465 K HA -0.134 4.185 4.320 -0.002 0.000 0.207 465 K C 2.529 179.018 176.600 -0.185 0.000 1.049 465 K CA 1.572 57.797 56.287 -0.103 0.000 0.931 465 K CB -0.215 32.256 32.500 -0.048 0.000 0.714 465 K HN 0.638 nan 8.250 nan 0.000 0.440 466 S N 1.141 116.703 115.700 -0.231 0.000 2.382 466 S HA -0.106 4.363 4.470 -0.002 0.000 0.228 466 S C 1.655 176.022 174.600 -0.389 0.000 1.027 466 S CA 1.074 59.113 58.200 -0.269 0.000 0.991 466 S CB -0.022 63.041 63.200 -0.229 0.000 0.823 466 S HN 0.130 nan 8.310 nan 0.000 0.469 467 K N 0.563 120.583 120.400 -0.634 0.000 2.444 467 K HA 0.207 4.526 4.320 -0.002 0.000 0.193 467 K C 1.399 177.600 176.600 -0.666 0.000 1.024 467 K CA 0.637 56.475 56.287 -0.749 0.000 1.077 467 K CB -0.130 31.669 32.500 -1.168 0.000 0.833 467 K HN 0.648 nan 8.250 nan 0.000 0.517 468 G N 1.276 109.798 108.800 -0.464 0.000 2.159 468 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.256 468 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.256 468 G C 0.583 175.420 174.900 -0.105 0.000 0.977 468 G CA 0.253 45.209 45.100 -0.238 0.000 0.652 468 G HN 0.205 nan 8.290 nan 0.000 0.531 469 Y N -0.021 120.239 120.300 -0.067 0.000 2.224 469 Y HA 0.232 4.781 4.550 -0.002 0.000 0.289 469 Y C 1.955 177.829 175.900 -0.043 0.000 1.146 469 Y CA 0.878 58.946 58.100 -0.054 0.000 1.182 469 Y CB -0.675 37.738 38.460 -0.078 0.000 0.983 469 Y HN 0.770 nan 8.280 nan 0.000 0.524 470 V N -1.482 118.479 119.914 0.077 0.000 2.914 470 V HA 0.695 4.814 4.120 -0.002 0.000 0.314 470 V C -0.901 175.190 176.094 -0.006 0.000 1.084 470 V CA -1.228 61.091 62.300 0.032 0.000 0.963 470 V CB 2.071 33.916 31.823 0.036 0.000 1.025 470 V HN 0.155 nan 8.190 nan 0.000 0.432 471 Q N 0.768 120.559 119.800 -0.015 0.000 2.587 471 Q HA 0.644 4.983 4.340 -0.002 0.000 0.293 471 Q C -0.538 175.442 176.000 -0.033 0.000 1.083 471 Q CA -0.894 54.894 55.803 -0.025 0.000 0.792 471 Q CB 1.457 30.179 28.738 -0.026 0.000 1.484 471 Q HN 0.880 nan 8.270 nan 0.000 0.446 472 T N -1.222 113.312 114.554 -0.033 0.000 2.940 472 T HA 0.388 4.737 4.350 -0.002 0.000 0.309 472 T C 1.120 175.785 174.700 -0.059 0.000 1.056 472 T CA 0.303 62.381 62.100 -0.036 0.000 1.137 472 T CB 0.509 69.362 68.868 -0.027 0.000 0.976 472 T HN 1.084 nan 8.240 nan 0.000 0.547 473 G N 1.749 110.503 108.800 -0.078 0.000 2.195 473 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.246 473 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.246 473 G C -0.162 174.595 174.900 -0.238 0.000 0.984 473 G CA -0.053 44.968 45.100 -0.132 0.000 0.633 473 G HN 0.791 nan 8.290 nan 0.000 0.525 474 D N -0.094 120.198 120.400 -0.181 0.000 2.344 474 D HA 0.522 5.160 4.640 -0.002 0.000 0.244 474 D C 0.152 176.345 176.300 -0.180 0.000 1.134 474 D CA 0.051 53.927 54.000 -0.207 0.000 0.930 474 D CB 0.378 41.131 40.800 -0.078 0.000 1.175 474 D HN 0.134 nan 8.370 nan 0.000 0.437 475 Y N 0.080 120.375 120.300 -0.008 0.000 2.308 475 Y HA 0.296 4.844 4.550 -0.002 0.000 0.329 475 Y C 0.448 176.338 175.900 -0.018 0.000 1.111 475 Y CA -0.993 57.099 58.100 -0.013 0.000 1.179 475 Y CB 1.272 39.720 38.460 -0.019 0.000 1.201 475 Y HN 0.203 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 5.260 4.460 -0.002 0.000 0.321 476 C C -0.823 174.192 174.990 0.042 0.000 1.233 476 C CA -0.660 58.405 59.018 0.079 0.000 1.440 476 C CB -0.312 27.467 27.740 0.065 0.000 2.110 476 C HN 0.619 nan 8.230 nan 0.000 0.473 477 V N 6.899 126.813 119.914 0.000 0.000 2.407 477 V HA 0.531 4.650 4.120 -0.002 0.000 0.278 477 V C -0.042 176.032 176.094 -0.034 0.000 1.037 477 V CA -0.189 62.090 62.300 -0.036 0.000 0.900 477 V CB 1.499 33.282 31.823 -0.066 0.000 0.983 477 V HN 0.742 nan 8.190 nan 0.000 0.459 478 V N 6.654 126.540 119.914 -0.046 0.000 2.604 478 V HA 0.575 4.694 4.120 -0.002 0.000 0.305 478 V C -0.376 175.645 176.094 -0.122 0.000 1.043 478 V CA -0.491 61.787 62.300 -0.037 0.000 0.888 478 V CB 2.031 33.862 31.823 0.013 0.000 0.995 478 V HN 0.691 nan 8.190 nan 0.000 0.429 479 I N 5.504 126.020 120.570 -0.089 0.000 2.447 479 I HA 0.712 4.880 4.170 -0.002 0.000 0.287 479 I C -0.455 175.613 176.117 -0.082 0.000 1.023 479 I CA -0.246 60.965 61.300 -0.148 0.000 1.083 479 I CB 1.649 39.614 38.000 -0.059 0.000 1.245 479 I HN 1.031 nan 8.210 nan 0.000 0.434 480 H N 3.881 122.919 119.070 -0.053 0.000 2.888 480 H HA 0.791 5.346 4.556 -0.002 0.000 0.267 480 H C -0.970 174.304 175.328 -0.091 0.000 1.482 480 H CA -1.008 55.000 56.048 -0.066 0.000 1.165 480 H CB 0.465 30.182 29.762 -0.075 0.000 1.866 480 H HN 0.541 nan 8.280 nan 0.000 0.599 481 A N 0.392 123.275 122.820 0.105 0.000 2.313 481 A HA 0.420 4.739 4.320 -0.002 0.000 0.261 481 A C -0.124 177.493 177.584 0.055 0.000 1.090 481 A CA 0.161 52.188 52.037 -0.017 0.000 0.807 481 A CB -0.297 18.641 19.000 -0.103 0.000 1.055 481 A HN 0.810 nan 8.150 nan 0.000 0.492 482 D N -1.045 119.308 120.400 -0.079 0.000 2.440 482 D HA 0.125 4.764 4.640 -0.002 0.000 0.269 482 D C 0.791 177.028 176.300 -0.105 0.000 1.249 482 D CA -0.070 53.834 54.000 -0.160 0.000 1.055 482 D CB -0.092 40.611 40.800 -0.162 0.000 1.104 482 D HN 0.466 nan 8.370 nan 0.000 0.561 483 H N -0.961 118.099 119.070 -0.017 0.000 2.389 483 H HA -0.027 4.528 4.556 -0.002 0.000 0.299 483 H C 1.767 177.073 175.328 -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 29.669 29.762 -0.022 0.000 1.393 483 H HN 0.473 nan 8.280 nan 0.000 0.520 484 K N 0.832 121.276 120.400 0.074 0.000 2.031 484 K HA -0.005 4.313 4.320 -0.002 0.000 0.205 484 K C 0.429 177.014 176.600 -0.025 0.000 1.049 484 K CA 0.279 56.578 56.287 0.021 0.000 0.939 484 K CB 0.177 32.685 32.500 0.014 0.000 0.717 484 K HN -0.072 nan 8.250 nan 0.000 0.438 485 V N 3.222 123.091 119.914 -0.075 0.000 2.637 485 V HA 0.031 4.150 4.120 -0.002 0.000 0.296 485 V C 0.022 176.012 176.094 -0.174 0.000 1.046 485 V CA 0.215 62.420 62.300 -0.159 0.000 1.066 485 V CB 1.116 32.757 31.823 -0.304 0.000 0.968 485 V HN 0.206 nan 8.190 nan 0.000 0.483 486 K N 2.706 123.016 120.400 -0.149 0.000 2.371 486 K HA 0.630 4.948 4.320 -0.002 0.000 0.251 486 K C 0.770 177.344 176.600 -0.044 0.000 0.934 486 K CA 0.035 56.268 56.287 -0.090 0.000 0.798 486 K CB 1.730 34.210 32.500 -0.035 0.000 1.204 486 K HN 0.903 nan 8.250 nan 0.000 0.427 487 G N 1.571 110.365 108.800 -0.009 0.000 2.213 487 G HA2 -0.280 3.678 3.960 -0.002 0.000 0.236 487 G HA3 -0.280 3.678 3.960 -0.002 0.000 0.236 487 G C -0.346 174.674 174.900 0.201 0.000 0.991 487 G CA 0.815 45.972 45.100 0.094 0.000 0.629 487 G HN 0.669 nan 8.290 nan 0.000 0.517 488 Y N -2.660 117.647 120.300 0.012 0.000 2.725 488 Y HA 0.778 5.327 4.550 -0.002 0.000 0.333 488 Y C -0.331 175.578 175.900 0.014 0.000 1.242 488 Y CA -1.271 56.837 58.100 0.014 0.000 1.059 488 Y CB 0.674 39.142 38.460 0.012 0.000 1.306 488 Y HN 0.985 nan 8.280 nan 0.000 0.454 489 A N 1.276 124.161 122.820 0.109 0.000 2.260 489 A HA 0.396 4.714 4.320 -0.002 0.000 0.314 489 A C -0.215 177.402 177.584 0.055 0.000 1.257 489 A CA -0.349 51.687 52.037 -0.001 0.000 0.871 489 A CB -0.492 18.528 19.000 0.032 0.000 1.166 489 A HN 0.960 nan 8.150 nan 0.000 0.522 490 N N 1.632 120.281 118.700 -0.085 0.000 2.203 490 N HA 0.103 4.841 4.740 -0.002 0.000 0.207 490 N C 0.089 175.570 175.510 -0.049 0.000 1.130 490 N CA -0.214 52.839 53.050 0.004 0.000 0.861 490 N CB 0.402 38.874 38.487 -0.025 0.000 1.005 490 N HN 0.669 nan 8.380 nan 0.000 0.507 491 Q N 0.454 120.187 119.800 -0.111 0.000 2.372 491 Q HA 0.327 4.666 4.340 -0.002 0.000 0.273 491 Q C -1.707 174.164 176.000 -0.215 0.000 1.078 491 Q CA -0.709 54.992 55.803 -0.170 0.000 0.806 491 Q CB 2.471 31.072 28.738 -0.229 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 5.062 4.350 -0.002 0.000 0.289 492 T C -1.468 173.136 174.700 -0.160 0.000 1.014 492 T CA -0.477 61.519 62.100 -0.173 0.000 0.986 492 T CB 0.899 69.698 68.868 -0.115 0.000 1.021 492 T HN 0.621 nan 8.240 nan 0.000 0.458 493 R N 3.155 123.562 120.500 -0.154 0.000 2.628 493 R HA 0.602 4.941 4.340 -0.002 0.000 0.288 493 R C -0.887 175.362 176.300 -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 32.196 30.300 -0.093 0.000 1.188 493 R HN 0.520 nan 8.270 nan 0.000 0.450 494 I N 4.947 125.466 120.570 -0.085 0.000 2.307 494 I HA 0.250 4.419 4.170 -0.002 0.000 0.289 494 I C -0.655 175.446 176.117 -0.028 0.000 1.021 494 I CA -0.718 60.528 61.300 -0.090 0.000 1.224 494 I CB 0.598 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 5.766 127.011 121.223 0.036 0.000 2.334 495 L HA 0.647 4.986 4.340 -0.002 0.000 0.276 495 L C -0.558 176.405 176.870 0.155 0.000 1.014 495 L CA -0.898 53.989 54.840 0.079 0.000 0.815 495 L CB 0.943 43.033 42.059 0.052 0.000 1.268 495 L HN 0.301 nan 8.230 nan 0.000 0.428 496 L N 3.178 124.491 121.223 0.150 0.000 2.349 496 L HA 0.586 4.925 4.340 -0.002 0.000 0.275 496 L C -0.055 176.847 176.870 0.053 0.000 1.115 496 L CA -0.057 54.855 54.840 0.121 0.000 0.820 496 L CB 1.563 43.680 42.059 0.096 0.000 1.135 496 L HN 0.641 nan 8.230 nan 0.000 0.445 497 V N 2.788 122.712 119.914 0.018 0.000 2.439 497 V HA 0.699 4.817 4.120 -0.002 0.000 0.282 497 V C -0.275 175.817 176.094 -0.003 0.000 1.039 497 V CA -0.351 61.956 62.300 0.012 0.000 0.913 497 V CB 1.248 33.078 31.823 0.013 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 0.004 0.000 2.725 498 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 498 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 498 E CB 0.000 29.702 29.700 0.004 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440