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_J DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH ADHKVKGYAN QTRILLVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 Q N 0.601 120.384 119.800 -0.029 0.000 2.224 2 Q HA 0.164 4.504 4.340 0.000 0.000 0.203 2 Q C 1.605 177.619 176.000 0.023 0.000 0.970 2 Q CA 1.781 57.568 55.803 -0.028 0.000 0.865 2 Q CB -0.370 28.323 28.738 -0.074 0.000 0.922 2 Q HN 0.720 nan 8.270 nan 0.000 0.445 3 L N -0.570 120.658 121.223 0.008 0.000 1.994 3 L HA -0.147 4.193 4.340 0.000 0.000 0.208 3 L C 2.138 179.024 176.870 0.026 0.000 1.071 3 L CA 1.402 56.248 54.840 0.009 0.000 0.745 3 L CB -0.647 41.410 42.059 -0.002 0.000 0.892 3 L HN 0.412 nan 8.230 nan 0.000 0.431 4 A N -0.918 121.926 122.820 0.040 0.000 1.877 4 A HA -0.337 3.983 4.320 0.000 0.000 0.216 4 A C 2.023 179.637 177.584 0.050 0.000 1.186 4 A CA 1.972 54.032 52.037 0.039 0.000 0.620 4 A CB -1.041 17.985 19.000 0.043 0.000 0.822 4 A HN 0.655 nan 8.150 nan 0.000 0.443 5 H N 0.452 119.515 119.070 -0.013 0.000 2.390 5 H HA -0.141 4.415 4.556 0.000 0.000 0.298 5 H C 1.896 177.212 175.328 -0.018 0.000 1.106 5 H CA 2.066 58.108 56.048 -0.010 0.000 1.297 5 H CB -0.089 29.666 29.762 -0.012 0.000 1.375 5 H HN 0.420 nan 8.280 nan 0.000 0.509 6 N N 0.173 118.874 118.700 0.001 0.000 2.272 6 N HA -0.126 4.614 4.740 0.000 0.000 0.185 6 N C 1.852 177.303 175.510 -0.097 0.000 1.014 6 N CA 1.100 54.112 53.050 -0.063 0.000 0.870 6 N CB -0.158 38.314 38.487 -0.024 0.000 0.975 6 N HN 0.450 nan 8.380 nan 0.000 0.433 7 L N 0.324 121.503 121.223 -0.073 0.000 2.217 7 L HA -0.064 4.276 4.340 0.000 0.000 0.211 7 L C 2.185 179.009 176.870 -0.076 0.000 1.107 7 L CA 1.219 56.025 54.840 -0.057 0.000 0.783 7 L CB -0.580 41.462 42.059 -0.029 0.000 0.919 7 L HN 0.264 nan 8.230 nan 0.000 0.442 8 T N -2.477 111.998 114.554 -0.131 0.000 3.100 8 T HA 0.138 4.488 4.350 0.000 0.000 0.253 8 T C 0.772 175.386 174.700 -0.143 0.000 1.118 8 T CA -0.171 61.850 62.100 -0.131 0.000 1.058 8 T CB -0.313 68.462 68.868 -0.154 0.000 0.953 8 T HN 0.041 nan 8.240 nan 0.000 0.515 9 L N 1.852 122.973 121.223 -0.171 0.000 2.452 9 L HA 0.525 4.865 4.340 0.000 0.000 0.267 9 L C 0.496 177.339 176.870 -0.044 0.000 1.188 9 L CA -0.543 54.231 54.840 -0.110 0.000 0.821 9 L CB 0.917 42.916 42.059 -0.100 0.000 1.102 9 L HN 0.151 nan 8.230 nan 0.000 0.470 10 S N 1.009 116.703 115.700 -0.009 0.000 2.541 10 S HA 0.383 4.853 4.470 0.000 0.000 0.280 10 S C 0.712 175.325 174.600 0.021 0.000 1.112 10 S CA -0.899 57.308 58.200 0.012 0.000 0.925 10 S CB 1.427 64.657 63.200 0.050 0.000 1.067 10 S HN 0.612 nan 8.310 nan 0.000 0.479 11 I N 1.143 121.696 120.570 -0.028 0.000 2.454 11 I HA 0.057 4.227 4.170 0.000 0.000 0.254 11 I C 0.694 176.819 176.117 0.014 0.000 1.156 11 I CA 1.593 62.857 61.300 -0.060 0.000 1.433 11 I CB -0.286 37.611 38.000 -0.171 0.000 1.082 11 I HN 0.510 nan 8.210 nan 0.000 0.432 12 F N 2.275 122.230 119.950 0.008 0.000 2.773 12 F HA 0.222 4.749 4.527 -0.000 0.000 0.304 12 F C 0.449 176.254 175.800 0.008 0.000 1.129 12 F CA -1.044 56.960 58.000 0.007 0.000 1.378 12 F CB -0.908 38.095 39.000 0.004 0.000 1.095 12 F HN 0.095 nan 8.300 nan 0.000 0.565 13 D N 2.561 123.072 120.400 0.186 0.000 2.424 13 D HA 0.091 4.731 4.640 0.000 0.000 0.244 13 D C -1.966 174.394 176.300 0.101 0.000 1.134 13 D CA -1.114 52.953 54.000 0.113 0.000 0.881 13 D CB 0.290 41.137 40.800 0.079 0.000 1.191 13 D HN 0.072 nan 8.370 nan 0.000 0.445 14 P HA 0.045 nan 4.420 nan 0.000 0.275 14 P C -0.010 177.320 177.300 0.050 0.000 1.227 14 P CA -0.536 62.597 63.100 0.054 0.000 0.781 14 P CB 0.810 32.531 31.700 0.035 0.000 0.906 15 V N 0.632 120.571 119.914 0.041 0.000 3.385 15 V HA 0.643 4.763 4.120 0.000 0.000 0.301 15 V C 0.451 176.557 176.094 0.020 0.000 1.082 15 V CA -0.708 61.607 62.300 0.025 0.000 1.085 15 V CB -0.181 31.648 31.823 0.011 0.000 1.152 15 V HN 0.754 nan 8.190 nan 0.000 0.465 16 A N 1.718 124.532 122.820 -0.010 0.000 2.346 16 A HA 0.304 4.624 4.320 0.000 0.000 0.252 16 A C 1.118 178.730 177.584 0.046 0.000 1.089 16 A CA 0.035 52.069 52.037 -0.005 0.000 0.797 16 A CB -0.321 18.591 19.000 -0.145 0.000 1.047 16 A HN 1.128 nan 8.150 nan 0.000 0.494 17 N N -0.923 117.866 118.700 0.148 0.000 2.461 17 N HA 0.080 4.820 4.740 0.000 0.000 0.188 17 N C -0.341 175.363 175.510 0.323 0.000 1.134 17 N CA 0.329 53.509 53.050 0.216 0.000 0.878 17 N CB -0.041 38.594 38.487 0.247 0.000 0.972 17 N HN 0.740 nan 8.380 nan 0.000 0.456 18 Y N -1.307 119.026 120.300 0.056 0.000 2.534 18 Y HA 0.498 5.048 4.550 -0.000 0.000 0.345 18 Y C -1.101 174.812 175.900 0.022 0.000 1.031 18 Y CA -1.625 56.499 58.100 0.040 0.000 1.022 18 Y CB 1.249 39.651 38.460 -0.097 0.000 1.292 18 Y HN -0.227 nan 8.280 nan 0.000 0.459 19 R N 2.774 123.270 120.500 -0.006 0.000 2.265 19 R HA 0.681 5.021 4.340 0.000 0.000 0.328 19 R C 0.167 176.464 176.300 -0.005 0.000 0.969 19 R CA 0.232 56.276 56.100 -0.092 0.000 0.832 19 R CB 1.432 31.724 30.300 -0.013 0.000 1.139 19 R HN 1.071 nan 8.270 nan 0.000 0.457 20 A N 4.407 127.172 122.820 -0.092 0.000 1.873 20 A HA 0.050 4.370 4.320 0.000 0.000 0.215 20 A C 0.989 178.595 177.584 0.037 0.000 1.186 20 A CA 1.267 53.329 52.037 0.042 0.000 0.616 20 A CB -0.340 18.671 19.000 0.017 0.000 0.823 20 A HN 0.772 nan 8.150 nan 0.000 0.442 21 A N 0.199 123.021 122.820 0.003 0.000 2.386 21 A HA 0.530 4.850 4.320 0.000 0.000 0.248 21 A C 0.297 177.897 177.584 0.026 0.000 1.082 21 A CA -0.367 51.675 52.037 0.009 0.000 0.789 21 A CB 0.207 19.201 19.000 -0.010 0.000 1.025 21 A HN 0.412 nan 8.150 nan 0.000 0.490 22 R N 0.738 121.256 120.500 0.031 0.000 2.589 22 R HA 0.581 4.921 4.340 0.000 0.000 0.293 22 R C -1.152 175.173 176.300 0.042 0.000 0.963 22 R CA -0.445 55.681 56.100 0.044 0.000 0.905 22 R CB 1.344 31.675 30.300 0.053 0.000 1.144 22 R HN 0.676 nan 8.270 nan 0.000 0.459 23 I N 3.430 124.030 120.570 0.050 0.000 2.377 23 I HA 0.431 4.601 4.170 0.000 0.000 0.293 23 I C 0.148 176.306 176.117 0.067 0.000 0.987 23 I CA -0.587 60.744 61.300 0.052 0.000 1.185 23 I CB 1.498 39.527 38.000 0.048 0.000 1.341 23 I HN 0.296 nan 8.210 nan 0.000 0.455 24 I N 5.050 125.665 120.570 0.075 0.000 2.404 24 I HA 0.439 4.609 4.170 0.000 0.000 0.293 24 I C -0.826 175.349 176.117 0.097 0.000 0.992 24 I CA -0.473 60.890 61.300 0.105 0.000 1.149 24 I CB 1.693 39.778 38.000 0.142 0.000 1.315 24 I HN 0.514 nan 8.210 nan 0.000 0.446 25 C N 3.433 122.794 119.300 0.101 0.000 2.408 25 C HA 0.494 4.954 4.460 0.000 0.000 0.321 25 C C 0.456 175.510 174.990 0.106 0.000 1.245 25 C CA -0.578 58.493 59.018 0.090 0.000 1.523 25 C CB 1.487 29.270 27.740 0.072 0.000 2.178 25 C HN 0.697 nan 8.230 nan 0.000 0.488 26 T N 4.583 119.201 114.554 0.106 0.000 2.817 26 T HA 0.408 4.758 4.350 0.000 0.000 0.293 26 T C 0.039 174.806 174.700 0.112 0.000 0.964 26 T CA -0.162 62.012 62.100 0.124 0.000 1.085 26 T CB 0.287 69.228 68.868 0.123 0.000 0.921 26 T HN 0.383 nan 8.240 nan 0.000 0.502 27 I N 3.423 124.076 120.570 0.139 0.000 2.312 27 I HA 0.548 4.718 4.170 0.000 0.000 0.290 27 I C 0.840 177.066 176.117 0.181 0.000 1.008 27 I CA -0.233 61.148 61.300 0.134 0.000 1.226 27 I CB 0.494 38.566 38.000 0.120 0.000 1.371 27 I HN 0.791 nan 8.210 nan 0.000 0.468 28 G N 6.974 115.859 108.800 0.142 0.000 3.222 28 G HA2 0.548 4.508 3.960 0.000 0.000 0.263 28 G HA3 0.548 4.508 3.960 0.000 0.000 0.263 28 G C -2.409 172.581 174.900 0.149 0.000 1.312 28 G CA -0.622 44.570 45.100 0.154 0.000 0.934 28 G HN 0.251 nan 8.290 nan 0.000 0.577 29 P HA -0.014 nan 4.420 nan 0.000 0.217 29 P C 2.055 179.385 177.300 0.050 0.000 1.150 29 P CA 1.547 64.703 63.100 0.093 0.000 0.832 29 P CB 0.154 31.875 31.700 0.034 0.000 0.787 30 S N -1.156 114.561 115.700 0.028 0.000 2.419 30 S HA -0.082 4.388 4.470 0.000 0.000 0.233 30 S C 1.452 176.063 174.600 0.019 0.000 1.016 30 S CA 1.866 60.072 58.200 0.011 0.000 0.974 30 S CB -0.922 62.275 63.200 -0.005 0.000 0.786 30 S HN 0.375 nan 8.310 nan 0.000 0.492 31 T N -1.627 112.948 114.554 0.035 0.000 3.091 31 T HA 0.300 4.650 4.350 0.000 0.000 0.277 31 T C 1.108 175.824 174.700 0.026 0.000 0.996 31 T CA -0.358 61.761 62.100 0.032 0.000 0.897 31 T CB 0.230 69.122 68.868 0.040 0.000 1.109 31 T HN 0.177 nan 8.240 nan 0.000 0.534 32 Q N 2.241 122.054 119.800 0.020 0.000 2.167 32 Q HA -0.002 4.338 4.340 0.000 0.000 0.202 32 Q C 1.176 177.157 176.000 -0.031 0.000 0.970 32 Q CA 0.799 56.589 55.803 -0.022 0.000 0.855 32 Q CB 0.021 28.716 28.738 -0.071 0.000 0.911 32 Q HN 0.669 nan 8.270 nan 0.000 0.438 33 S N -1.077 114.614 115.700 -0.015 0.000 2.572 33 S HA 0.037 4.507 4.470 0.000 0.000 0.279 33 S C 1.240 175.835 174.600 -0.008 0.000 1.341 33 S CA -0.508 57.683 58.200 -0.014 0.000 1.043 33 S CB 1.483 64.680 63.200 -0.006 0.000 0.887 33 S HN 0.113 nan 8.310 nan 0.000 0.516 34 V N 2.261 122.169 119.914 -0.009 0.000 2.392 34 V HA -0.118 4.002 4.120 0.000 0.000 0.249 34 V C 2.787 178.882 176.094 0.002 0.000 1.059 34 V CA 2.377 64.674 62.300 -0.004 0.000 1.051 34 V CB -1.160 30.659 31.823 -0.006 0.000 0.658 34 V HN 0.957 nan 8.190 nan 0.000 0.455 35 E N 0.318 120.519 120.200 0.002 0.000 2.077 35 E HA -0.150 4.200 4.350 0.000 0.000 0.193 35 E C 2.219 178.825 176.600 0.010 0.000 0.989 35 E CA 1.509 57.913 56.400 0.006 0.000 0.800 35 E CB -0.531 29.172 29.700 0.005 0.000 0.746 35 E HN 0.547 nan 8.360 nan 0.000 0.452 36 A N 0.185 123.010 122.820 0.010 0.000 1.902 36 A HA -0.140 4.180 4.320 0.000 0.000 0.217 36 A C 2.263 179.859 177.584 0.019 0.000 1.181 36 A CA 1.249 53.294 52.037 0.015 0.000 0.623 36 A CB -0.684 18.324 19.000 0.013 0.000 0.818 36 A HN 0.295 nan 8.150 nan 0.000 0.443 37 L N -1.182 120.050 121.223 0.016 0.000 2.083 37 L HA -0.185 4.155 4.340 0.000 0.000 0.209 37 L C 2.594 179.477 176.870 0.022 0.000 1.083 37 L CA 1.713 56.565 54.840 0.020 0.000 0.752 37 L CB -0.354 41.714 42.059 0.015 0.000 0.899 37 L HN 0.323 nan 8.230 nan 0.000 0.433 38 K N -0.027 120.384 120.400 0.018 0.000 2.097 38 K HA -0.114 4.206 4.320 0.000 0.000 0.206 38 K C 2.055 178.669 176.600 0.024 0.000 1.049 38 K CA 1.272 57.571 56.287 0.020 0.000 0.933 38 K CB -0.422 32.088 32.500 0.015 0.000 0.717 38 K HN 0.348 nan 8.250 nan 0.000 0.442 39 G N 0.505 109.320 108.800 0.025 0.000 2.418 39 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 39 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 39 G C 1.298 176.219 174.900 0.034 0.000 1.158 39 G CA 0.512 45.630 45.100 0.029 0.000 0.771 39 G HN 0.092 nan 8.290 nan 0.000 0.545 40 L N 0.470 121.715 121.223 0.035 0.000 2.046 40 L HA 0.108 4.448 4.340 0.000 0.000 0.208 40 L C 2.790 179.685 176.870 0.041 0.000 1.077 40 L CA 1.084 55.948 54.840 0.040 0.000 0.747 40 L CB -0.521 41.562 42.059 0.041 0.000 0.896 40 L HN 0.205 nan 8.230 nan 0.000 0.432 41 I N -1.251 119.342 120.570 0.038 0.000 2.226 41 I HA -0.332 3.838 4.170 0.000 0.000 0.245 41 I C 2.453 178.594 176.117 0.041 0.000 1.100 41 I CA 1.144 62.468 61.300 0.040 0.000 1.374 41 I CB -0.203 37.818 38.000 0.035 0.000 1.057 41 I HN 0.368 nan 8.210 nan 0.000 0.413 42 Q N -0.238 119.584 119.800 0.036 0.000 2.167 42 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 42 Q C 2.305 178.326 176.000 0.035 0.000 0.970 42 Q CA 1.501 57.324 55.803 0.035 0.000 0.855 42 Q CB -0.085 28.671 28.738 0.029 0.000 0.911 42 Q HN 0.407 nan 8.270 nan 0.000 0.438 43 S N -1.061 114.661 115.700 0.037 0.000 2.453 43 S HA 0.031 4.501 4.470 0.000 0.000 0.231 43 S C 1.167 175.791 174.600 0.040 0.000 1.005 43 S CA 0.910 59.132 58.200 0.038 0.000 0.949 43 S CB 0.397 63.623 63.200 0.044 0.000 0.774 43 S HN 0.657 nan 8.310 nan 0.000 0.510 44 G N 1.073 109.900 108.800 0.044 0.000 2.200 44 G HA2 -0.156 3.804 3.960 0.000 0.000 0.145 44 G HA3 -0.156 3.804 3.960 0.000 0.000 0.145 44 G C -0.046 174.885 174.900 0.052 0.000 1.021 44 G CA -0.201 44.928 45.100 0.048 0.000 0.720 44 G HN 0.408 nan 8.290 nan 0.000 0.494 45 M N 1.350 120.981 119.600 0.052 0.000 2.188 45 M HA 0.599 5.079 4.480 0.000 0.000 0.354 45 M C 0.940 177.274 176.300 0.056 0.000 1.342 45 M CA 0.426 55.759 55.300 0.055 0.000 1.117 45 M CB 0.997 33.629 32.600 0.053 0.000 1.670 45 M HN -0.031 nan 8.290 nan 0.000 0.466 46 S N 3.315 119.051 115.700 0.061 0.000 2.506 46 S HA 0.231 4.702 4.470 0.000 0.000 0.219 46 S C -0.047 174.588 174.600 0.059 0.000 1.031 46 S CA -0.317 57.919 58.200 0.060 0.000 0.911 46 S CB 0.495 63.733 63.200 0.064 0.000 0.812 46 S HN 0.642 nan 8.310 nan 0.000 0.497 47 V N 1.626 121.582 119.914 0.070 0.000 2.638 47 V HA 0.779 4.899 4.120 0.000 0.000 0.306 47 V C -0.667 175.472 176.094 0.074 0.000 1.052 47 V CA -1.130 61.214 62.300 0.073 0.000 0.885 47 V CB 1.458 33.351 31.823 0.116 0.000 0.999 47 V HN 0.259 nan 8.190 nan 0.000 0.424 48 A N 4.590 127.439 122.820 0.050 0.000 2.276 48 A HA 0.802 5.122 4.320 0.000 0.000 0.316 48 A C -0.138 177.473 177.584 0.045 0.000 1.229 48 A CA -0.617 51.454 52.037 0.057 0.000 0.851 48 A CB 0.707 19.736 19.000 0.048 0.000 1.165 48 A HN 0.867 nan 8.150 nan 0.000 0.513 49 R N 3.291 123.843 120.500 0.087 0.000 2.338 49 R HA 0.635 4.975 4.340 0.000 0.000 0.317 49 R C -1.060 175.315 176.300 0.125 0.000 0.968 49 R CA -0.384 55.767 56.100 0.086 0.000 0.849 49 R CB 0.752 31.178 30.300 0.210 0.000 1.128 49 R HN 0.783 nan 8.270 nan 0.000 0.448 50 M N 3.544 123.207 119.600 0.105 0.000 2.205 50 M HA 0.254 4.734 4.480 0.000 0.000 0.344 50 M C -0.412 175.986 176.300 0.164 0.000 1.085 50 M CA -0.857 54.541 55.300 0.163 0.000 1.001 50 M CB 1.674 34.359 32.600 0.142 0.000 1.626 50 M HN 0.410 nan 8.290 nan 0.000 0.442 51 N N 2.147 120.991 118.700 0.240 0.000 2.426 51 N HA 0.259 4.999 4.740 0.000 0.000 0.257 51 N C -0.574 175.087 175.510 0.251 0.000 1.002 51 N CA -0.248 52.965 53.050 0.272 0.000 0.942 51 N CB 0.568 39.253 38.487 0.330 0.000 1.112 51 N HN 0.507 nan 8.380 nan 0.000 0.499 52 F N 1.210 121.136 119.950 -0.039 0.000 2.811 52 F HA 0.129 4.656 4.527 0.000 0.000 0.301 52 F C 2.067 177.878 175.800 0.019 0.000 1.151 52 F CA 0.161 58.155 58.000 -0.010 0.000 1.412 52 F CB 0.076 39.038 39.000 -0.063 0.000 1.113 52 F HN 0.459 nan 8.300 nan 0.000 0.579 53 S N -1.661 114.064 115.700 0.042 0.000 2.481 53 S HA -0.053 4.417 4.470 0.000 0.000 0.231 53 S C 0.145 174.478 174.600 -0.446 0.000 0.996 53 S CA 0.682 58.735 58.200 -0.245 0.000 0.942 53 S CB -0.401 62.550 63.200 -0.415 0.000 0.768 53 S HN 0.392 nan 8.310 nan 0.000 0.520 54 H N -1.139 117.975 119.070 0.073 0.000 2.747 54 H HA 0.608 5.164 4.556 0.000 0.000 0.371 54 H C 0.667 175.946 175.328 -0.082 0.000 1.161 54 H CA -0.084 55.950 56.048 -0.023 0.000 1.167 54 H CB 1.368 31.109 29.762 -0.036 0.000 1.732 54 H HN 0.218 nan 8.280 nan 0.000 0.544 55 G N 0.627 109.323 108.800 -0.173 0.000 2.642 55 G HA2 0.054 4.014 3.960 0.000 0.000 0.231 55 G HA3 0.054 4.014 3.960 0.000 0.000 0.231 55 G C -0.490 174.260 174.900 -0.251 0.000 1.338 55 G CA -0.216 44.621 45.100 -0.437 0.000 0.883 55 G HN 1.277 nan 8.290 nan 0.000 0.570 56 S N -3.298 112.246 115.700 -0.260 0.000 2.672 56 S HA 0.647 5.117 4.470 0.000 0.000 0.271 56 S C 0.524 175.082 174.600 -0.071 0.000 1.171 56 S CA 0.322 58.446 58.200 -0.127 0.000 0.817 56 S CB 1.248 64.386 63.200 -0.103 0.000 1.150 56 S HN 0.931 nan 8.310 nan 0.000 0.478 57 H N 0.171 119.086 119.070 -0.260 0.000 2.387 57 H HA -0.039 4.517 4.556 0.000 0.000 0.299 57 H C 1.983 177.213 175.328 -0.163 0.000 1.090 57 H CA 1.622 57.400 56.048 -0.450 0.000 1.332 57 H CB 0.149 29.555 29.762 -0.595 0.000 1.386 57 H HN 0.769 nan 8.280 nan 0.000 0.516 58 E N 0.580 120.814 120.200 0.058 0.000 2.051 58 E HA -0.218 4.132 4.350 0.000 0.000 0.192 58 E C 1.937 178.564 176.600 0.044 0.000 0.991 58 E CA 0.930 57.371 56.400 0.069 0.000 0.799 58 E CB -0.078 29.649 29.700 0.045 0.000 0.748 58 E HN 0.455 nan 8.360 nan 0.000 0.449 59 Y N 0.752 120.965 120.300 -0.145 0.000 2.145 59 Y HA -0.247 4.303 4.550 0.000 0.000 0.286 59 Y C 2.285 178.066 175.900 -0.199 0.000 1.145 59 Y CA 2.065 60.035 58.100 -0.218 0.000 1.148 59 Y CB -0.186 38.049 38.460 -0.374 0.000 0.981 59 Y HN 0.198 nan 8.280 nan 0.000 0.507 60 H N -0.700 118.388 119.070 0.030 0.000 2.423 60 H HA -0.138 4.418 4.556 0.000 0.000 0.297 60 H C 2.061 177.444 175.328 0.093 0.000 1.075 60 H CA 1.584 57.639 56.048 0.012 0.000 1.342 60 H CB -0.279 29.420 29.762 -0.105 0.000 1.395 60 H HN 0.401 nan 8.280 nan 0.000 0.530 61 Q N 0.717 120.666 119.800 0.248 0.000 2.084 61 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 61 Q C 2.074 178.115 176.000 0.069 0.000 0.978 61 Q CA 1.966 57.911 55.803 0.236 0.000 0.844 61 Q CB -0.223 28.677 28.738 0.269 0.000 0.898 61 Q HN 0.299 nan 8.270 nan 0.000 0.426 62 T N -0.420 114.112 114.554 -0.036 0.000 2.746 62 T HA -0.137 4.213 4.350 0.000 0.000 0.267 62 T C 1.716 176.354 174.700 -0.104 0.000 1.039 62 T CA 1.699 63.737 62.100 -0.104 0.000 1.142 62 T CB -0.577 68.160 68.868 -0.219 0.000 0.866 62 T HN 0.373 nan 8.240 nan 0.000 0.444 63 T N 1.940 116.420 114.554 -0.122 0.000 2.746 63 T HA 0.039 4.389 4.350 0.000 0.000 0.267 63 T C 1.968 176.674 174.700 0.010 0.000 1.039 63 T CA 0.853 62.920 62.100 -0.055 0.000 1.142 63 T CB -0.391 68.484 68.868 0.013 0.000 0.866 63 T HN 0.321 nan 8.240 nan 0.000 0.444 64 I N 1.513 122.111 120.570 0.047 0.000 2.179 64 I HA -0.199 3.971 4.170 0.000 0.000 0.242 64 I C 2.339 178.460 176.117 0.006 0.000 1.088 64 I CA 0.986 62.308 61.300 0.037 0.000 1.357 64 I CB -0.323 37.707 38.000 0.051 0.000 1.051 64 I HN 0.174 nan 8.210 nan 0.000 0.409 65 N N 1.036 119.737 118.700 0.002 0.000 2.142 65 N HA -0.151 4.589 4.740 0.000 0.000 0.186 65 N C 1.552 177.054 175.510 -0.014 0.000 1.023 65 N CA 1.253 54.298 53.050 -0.009 0.000 0.852 65 N CB -0.690 37.792 38.487 -0.009 0.000 0.998 65 N HN 0.316 nan 8.380 nan 0.000 0.424 66 N N 0.420 119.108 118.700 -0.020 0.000 2.166 66 N HA -0.066 4.674 4.740 0.000 0.000 0.186 66 N C 1.786 177.291 175.510 -0.009 0.000 1.019 66 N CA 0.435 53.473 53.050 -0.019 0.000 0.856 66 N CB -0.501 37.967 38.487 -0.032 0.000 0.993 66 N HN 0.041 nan 8.380 nan 0.000 0.426 67 V N 0.991 120.902 119.914 -0.004 0.000 2.307 67 V HA -0.171 3.949 4.120 0.000 0.000 0.245 67 V C 2.273 178.364 176.094 -0.004 0.000 1.045 67 V CA 1.502 63.803 62.300 0.002 0.000 1.024 67 V CB -0.352 31.476 31.823 0.009 0.000 0.651 67 V HN 0.220 nan 8.190 nan 0.000 0.449 68 R N -0.443 120.051 120.500 -0.010 0.000 2.081 68 R HA -0.197 4.143 4.340 0.000 0.000 0.235 68 R C 2.464 178.755 176.300 -0.014 0.000 1.131 68 R CA 1.738 57.828 56.100 -0.017 0.000 0.960 68 R CB -0.348 29.937 30.300 -0.024 0.000 0.856 68 R HN 0.574 nan 8.270 nan 0.000 0.436 69 Q N 0.074 119.867 119.800 -0.012 0.000 2.084 69 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 69 Q C 2.001 177.998 176.000 -0.005 0.000 0.978 69 Q CA 1.644 57.441 55.803 -0.009 0.000 0.844 69 Q CB -0.047 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 0.691 123.509 122.820 -0.002 0.000 1.902 70 A HA -0.096 4.224 4.320 0.000 0.000 0.217 70 A C 2.255 179.843 177.584 0.006 0.000 1.181 70 A CA 1.622 53.661 52.037 0.003 0.000 0.623 70 A CB -0.877 18.127 19.000 0.006 0.000 0.818 70 A HN 0.537 nan 8.150 nan 0.000 0.443 71 A N -0.132 122.691 122.820 0.004 0.000 1.902 71 A HA 0.174 4.494 4.320 0.000 0.000 0.217 71 A C 2.496 180.082 177.584 0.003 0.000 1.181 71 A CA 2.039 54.079 52.037 0.005 0.000 0.623 71 A CB -0.986 18.014 19.000 -0.000 0.000 0.818 71 A HN 1.038 nan 8.150 nan 0.000 0.443 72 A N -0.336 122.481 122.820 -0.004 0.000 1.902 72 A HA -0.172 4.148 4.320 0.000 0.000 0.217 72 A C 1.904 179.489 177.584 0.002 0.000 1.181 72 A CA 1.699 53.733 52.037 -0.005 0.000 0.623 72 A CB -0.521 18.473 19.000 -0.011 0.000 0.818 72 A HN 0.616 nan 8.150 nan 0.000 0.443 73 E N -0.742 119.460 120.200 0.003 0.000 2.204 73 E HA -0.046 4.304 4.350 0.000 0.000 0.195 73 E C 1.247 177.854 176.600 0.011 0.000 0.990 73 E CA 0.720 57.124 56.400 0.006 0.000 0.821 73 E CB -0.089 29.614 29.700 0.005 0.000 0.750 73 E HN 0.598 nan 8.360 nan 0.000 0.477 74 L N -0.833 120.398 121.223 0.014 0.000 2.693 74 L HA 0.237 4.577 4.340 0.000 0.000 0.235 74 L C 0.870 177.756 176.870 0.027 0.000 1.127 74 L CA -0.006 54.846 54.840 0.021 0.000 0.914 74 L CB 0.573 42.646 42.059 0.023 0.000 1.193 74 L HN 0.169 nan 8.230 nan 0.000 0.502 75 G N 1.691 110.505 108.800 0.024 0.000 2.338 75 G HA2 -0.223 3.737 3.960 0.000 0.000 0.296 75 G HA3 -0.223 3.737 3.960 0.000 0.000 0.296 75 G C -0.045 174.879 174.900 0.041 0.000 1.040 75 G CA 0.508 45.627 45.100 0.031 0.000 1.004 75 G HN 0.286 nan 8.290 nan 0.000 0.509 76 V N -3.848 116.085 119.914 0.031 0.000 3.130 76 V HA 0.789 4.909 4.120 0.000 0.000 0.310 76 V C -0.336 175.768 176.094 0.017 0.000 1.158 76 V CA -1.959 60.364 62.300 0.038 0.000 1.029 76 V CB 2.249 34.099 31.823 0.046 0.000 1.057 76 V HN 0.160 nan 8.190 nan 0.000 0.436 77 N N 2.137 120.846 118.700 0.016 0.000 2.424 77 N HA 0.596 5.336 4.740 0.000 0.000 0.271 77 N C -1.381 174.134 175.510 0.007 0.000 0.985 77 N CA -0.326 52.721 53.050 -0.005 0.000 0.921 77 N CB 1.995 40.471 38.487 -0.019 0.000 1.149 77 N HN 0.574 nan 8.380 nan 0.000 0.492 78 I N 1.579 122.149 120.570 0.001 0.000 2.406 78 I HA 0.319 4.489 4.170 0.000 0.000 0.290 78 I C 0.574 176.691 176.117 -0.000 0.000 0.999 78 I CA -1.068 60.238 61.300 0.010 0.000 1.124 78 I CB 1.088 39.096 38.000 0.014 0.000 1.289 78 I HN 0.378 nan 8.210 nan 0.000 0.441 79 A N 7.585 130.409 122.820 0.006 0.000 2.445 79 A HA 0.554 4.874 4.320 0.000 0.000 0.242 79 A C -0.087 177.485 177.584 -0.019 0.000 1.075 79 A CA 0.004 52.037 52.037 -0.007 0.000 0.777 79 A CB 0.208 19.212 19.000 0.007 0.000 1.013 79 A HN 0.648 nan 8.150 nan 0.000 0.493 80 I N 1.427 121.969 120.570 -0.047 0.000 2.406 80 I HA 0.515 4.685 4.170 0.000 0.000 0.290 80 I C 0.398 176.433 176.117 -0.137 0.000 0.999 80 I CA -0.131 61.131 61.300 -0.063 0.000 1.124 80 I CB 1.844 39.816 38.000 -0.047 0.000 1.289 80 I HN 0.704 nan 8.210 nan 0.000 0.441 81 A N 7.359 130.055 122.820 -0.207 0.000 2.342 81 A HA 0.709 5.029 4.320 0.000 0.000 0.323 81 A C -1.080 176.278 177.584 -0.376 0.000 1.125 81 A CA -0.525 51.240 52.037 -0.454 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 2.473 123.468 121.223 -0.381 0.000 2.280 82 L HA 0.406 4.746 4.340 0.000 0.000 0.287 82 L C -0.928 175.780 176.870 -0.269 0.000 1.023 82 L CA -0.523 54.131 54.840 -0.309 0.000 0.819 82 L CB 0.963 42.789 42.059 -0.388 0.000 1.212 82 L HN 0.685 nan 8.230 nan 0.000 0.420 83 D N 4.287 124.625 120.400 -0.103 0.000 2.456 83 D HA 0.125 4.765 4.640 0.000 0.000 0.219 83 D C 0.009 176.362 176.300 0.089 0.000 1.126 83 D CA -0.153 53.895 54.000 0.079 0.000 0.890 83 D CB 1.091 42.020 40.800 0.215 0.000 1.025 83 D HN 0.615 nan 8.370 nan 0.000 0.511 84 T N 0.596 115.169 114.554 0.032 0.000 2.900 84 T HA 0.044 4.394 4.350 0.000 0.000 0.307 84 T C 1.322 176.081 174.700 0.098 0.000 1.065 84 T CA -0.376 61.748 62.100 0.040 0.000 1.105 84 T CB 1.951 70.822 68.868 0.005 0.000 0.979 84 T HN 0.356 nan 8.240 nan 0.000 0.544 85 K N 1.931 122.398 120.400 0.111 0.000 2.025 85 K HA 0.159 4.479 4.320 0.000 0.000 0.207 85 K C 1.181 177.794 176.600 0.022 0.000 1.049 85 K CA 1.095 57.412 56.287 0.049 0.000 0.933 85 K CB -1.005 31.520 32.500 0.042 0.000 0.714 85 K HN 1.191 nan 8.250 nan 0.000 0.438 86 G N 0.862 109.687 108.800 0.041 0.000 2.829 86 G HA2 -0.180 3.780 3.960 0.000 0.000 0.628 86 G HA3 -0.180 3.780 3.960 0.000 0.000 0.628 86 G C -2.706 172.201 174.900 0.012 0.000 1.412 86 G CA -0.465 44.661 45.100 0.044 0.000 0.864 86 G HN 0.219 nan 8.290 nan 0.000 0.544 87 P HA 0.316 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 0.519 63.620 63.100 0.001 0.000 0.771 87 P CB 0.855 32.600 31.700 0.075 0.000 0.864 88 E N 1.928 122.068 120.200 -0.101 0.000 2.288 88 E HA 0.508 4.858 4.350 0.000 0.000 0.268 88 E C -0.443 176.091 176.600 -0.109 0.000 0.885 88 E CA -0.880 55.435 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 2.618 123.111 120.570 -0.130 0.000 2.336 89 I HA 0.384 4.554 4.170 0.000 0.000 0.292 89 I C 0.076 176.183 176.117 -0.017 0.000 0.991 89 I CA -0.463 60.794 61.300 -0.071 0.000 1.227 89 I CB 0.789 38.734 38.000 -0.092 0.000 1.366 89 I HN 0.225 nan 8.210 nan 0.000 0.466 90 R N 3.139 123.647 120.500 0.012 0.000 2.795 90 R HA 0.469 4.809 4.340 0.000 0.000 0.275 90 R C -0.313 176.024 176.300 0.061 0.000 0.981 90 R CA -0.752 55.376 56.100 0.046 0.000 0.917 90 R CB 2.544 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 -1.123 113.503 114.554 0.120 0.000 2.766 91 T HA 0.290 4.640 4.350 0.000 0.000 0.295 91 T C 0.920 175.692 174.700 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 -0.014 108.879 108.800 0.154 0.000 2.504 92 G HA2 0.441 4.401 3.960 0.000 0.000 0.257 92 G HA3 0.441 4.401 3.960 0.000 0.000 0.257 92 G C -0.382 174.364 174.900 -0.257 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 -0.806 118.847 119.800 -0.245 0.000 2.260 93 Q HA 0.426 4.766 4.340 0.000 0.000 0.242 93 Q C -1.344 174.347 176.000 -0.514 0.000 0.932 93 Q CA 0.014 55.646 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 0.302 4.829 4.527 0.000 0.000 0.330 94 F C 0.214 176.028 175.800 0.024 0.000 1.082 94 F CA -1.196 56.819 58.000 0.026 0.000 0.995 94 F CB 0.957 39.933 39.000 -0.040 0.000 1.170 94 F HN 0.173 nan 8.300 nan 0.000 0.478 95 V N 2.050 122.094 119.914 0.218 0.000 2.673 95 V HA 0.299 4.419 4.120 0.000 0.000 0.303 95 V C 0.969 177.128 176.094 0.107 0.000 1.046 95 V CA 1.049 63.425 62.300 0.126 0.000 1.126 95 V CB 0.368 32.257 31.823 0.109 0.000 0.934 95 V HN 1.072 nan 8.190 nan 0.000 0.487 96 G N 3.578 112.419 108.800 0.068 0.000 2.155 96 G HA2 -0.052 3.908 3.960 0.000 0.000 0.257 96 G HA3 -0.052 3.908 3.960 0.000 0.000 0.257 96 G C 1.193 176.122 174.900 0.050 0.000 0.983 96 G CA 0.693 45.821 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 0.077 0.000 2.284 97 G HA2 -0.120 3.840 3.960 0.000 0.000 0.261 97 G HA3 -0.120 3.840 3.960 0.000 0.000 0.261 97 G C 0.152 175.119 174.900 0.112 0.000 0.997 97 G CA 1.351 46.500 45.100 0.081 0.000 0.621 97 G HN 1.739 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 5.448 4.640 0.000 0.000 0.257 98 D C -0.563 175.644 176.300 -0.154 0.000 1.176 98 D CA 0.546 54.528 54.000 -0.030 0.000 0.914 98 D CB 1.508 42.271 40.800 -0.062 0.000 1.431 98 D HN 1.172 nan 8.370 nan 0.000 0.454 99 A N 1.003 123.569 122.820 -0.422 0.000 2.480 99 A HA 0.507 4.827 4.320 0.000 0.000 0.289 99 A C -1.557 175.771 177.584 -0.426 0.000 1.044 99 A CA -0.625 51.117 52.037 -0.492 0.000 0.761 99 A CB 1.324 19.782 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 4.354 4.120 0.000 0.000 0.258 100 V C -0.042 175.968 176.094 -0.141 0.000 1.074 100 V CA -0.137 62.054 62.300 -0.182 0.000 0.909 100 V CB 0.481 32.236 31.823 -0.112 0.000 1.090 100 V HN 0.819 nan 8.190 nan 0.000 0.486 101 M N 4.725 124.234 119.600 -0.152 0.000 2.108 101 M HA 0.393 4.873 4.480 0.000 0.000 0.347 101 M C 0.277 176.558 176.300 -0.032 0.000 1.326 101 M CA 0.222 55.474 55.300 -0.081 0.000 1.126 101 M CB 0.377 32.932 32.600 -0.076 0.000 1.606 101 M HN 0.579 nan 8.290 nan 0.000 0.462 102 E N 2.228 122.419 120.200 -0.015 0.000 2.248 102 E HA 0.391 4.741 4.350 0.000 0.000 0.272 102 E C -0.189 176.416 176.600 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 31.717 29.700 -0.004 0.000 1.120 102 E HN 0.458 nan 8.360 nan 0.000 0.397 103 R N 0.531 121.036 120.500 0.008 0.000 2.537 103 R HA 0.124 4.464 4.340 0.000 0.000 0.280 103 R C 0.763 177.068 176.300 0.010 0.000 1.058 103 R CA 1.330 57.436 56.100 0.011 0.000 1.057 103 R CB 0.048 30.352 30.300 0.007 0.000 0.973 103 R HN 0.856 nan 8.270 nan 0.000 0.438 104 G N 2.177 110.984 108.800 0.012 0.000 2.268 104 G HA2 -0.332 3.628 3.960 0.000 0.000 0.240 104 G HA3 -0.332 3.628 3.960 0.000 0.000 0.240 104 G C 0.180 175.082 174.900 0.004 0.000 1.010 104 G CA 0.119 45.224 45.100 0.008 0.000 0.618 104 G HN 0.972 nan 8.290 nan 0.000 0.516 105 A N 0.388 123.212 122.820 0.006 0.000 2.466 105 A HA 0.583 4.903 4.320 0.000 0.000 0.238 105 A C 0.697 178.273 177.584 -0.015 0.000 1.074 105 A CA 1.500 53.540 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 1.200 115.738 114.554 -0.027 0.000 2.799 106 T HA 0.506 4.856 4.350 0.000 0.000 0.286 106 T C 0.069 174.701 174.700 -0.114 0.000 0.973 106 T CA 0.119 62.157 62.100 -0.102 0.000 1.035 106 T CB 0.166 68.969 68.868 -0.108 0.000 0.932 106 T HN 1.184 nan 8.240 nan 0.000 0.469 107 C N 2.549 121.719 119.300 -0.217 0.000 3.154 107 C HA 0.858 5.318 4.460 0.000 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 0.102 0.000 1.934 107 C HN 0.804 nan 8.230 nan 0.000 0.462 108 Y N 0.879 121.152 120.300 -0.045 0.000 2.350 108 Y HA 0.592 5.142 4.550 0.000 0.000 0.338 108 Y C 0.299 176.008 175.900 -0.319 0.000 0.961 108 Y CA -0.689 57.322 58.100 -0.148 0.000 1.100 108 Y CB 2.063 40.442 38.460 -0.136 0.000 1.179 108 Y HN 0.827 nan 8.280 nan 0.000 0.454 109 V N 0.499 120.250 119.914 -0.272 0.000 2.417 109 V HA 0.837 4.957 4.120 0.000 0.000 0.291 109 V C -0.484 175.452 176.094 -0.263 0.000 1.024 109 V CA -0.274 61.734 62.300 -0.488 0.000 0.861 109 V CB 1.432 32.940 31.823 -0.525 0.000 0.985 109 V HN 0.773 nan 8.190 nan 0.000 0.436 110 T N 2.571 116.980 114.554 -0.241 0.000 2.907 110 T HA 0.570 4.920 4.350 0.000 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 1.162 nan 8.240 nan 0.000 0.483 111 T N 0.021 114.578 114.554 0.005 0.000 3.105 111 T HA 0.211 4.561 4.350 0.000 0.000 0.253 111 T C 0.366 175.243 174.700 0.295 0.000 1.047 111 T CA -0.371 61.769 62.100 0.066 0.000 0.944 111 T CB -0.150 68.697 68.868 -0.034 0.000 1.016 111 T HN 0.525 nan 8.240 nan 0.000 0.544 112 D N 3.706 124.262 120.400 0.259 0.000 2.412 112 D HA 0.095 4.734 4.640 0.000 0.000 0.257 112 D C -1.028 175.448 176.300 0.294 0.000 1.217 112 D CA -2.168 51.989 54.000 0.261 0.000 0.897 112 D CB 1.522 42.470 40.800 0.248 0.000 1.132 112 D HN 0.104 nan 8.370 nan 0.000 0.493 113 P HA -0.081 nan 4.420 nan 0.000 0.223 113 P C 1.087 178.264 177.300 -0.206 0.000 1.151 113 P CA 0.579 63.593 63.100 -0.143 0.000 0.787 113 P CB 0.078 31.757 31.700 -0.035 0.000 0.788 114 A N -0.348 122.434 122.820 -0.063 0.000 2.054 114 A HA -0.187 4.133 4.320 0.000 0.000 0.223 114 A C 1.638 179.006 177.584 -0.360 0.000 1.169 114 A CA 1.467 53.396 52.037 -0.181 0.000 0.655 114 A CB -1.819 17.088 19.000 -0.155 0.000 0.812 114 A HN 0.193 nan 8.150 nan 0.000 0.462 115 F N -1.148 118.708 119.950 -0.156 0.000 2.693 115 F HA 0.343 4.870 4.527 0.000 0.000 0.303 115 F C 2.194 177.882 175.800 -0.186 0.000 1.097 115 F CA 0.232 58.172 58.000 -0.099 0.000 1.330 115 F CB 0.070 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 -0.175 4.145 4.320 0.000 0.000 0.219 116 A C 1.478 178.970 177.584 -0.153 0.000 1.163 116 A CA 1.936 53.725 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 0.392 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 4.717 4.640 0.000 0.000 0.231 117 D C 0.380 176.648 176.300 -0.054 0.000 1.229 117 D CA 0.046 53.993 54.000 -0.088 0.000 0.828 117 D CB -0.248 40.500 40.800 -0.088 0.000 1.035 117 D HN 0.542 nan 8.370 nan 0.000 0.495 118 K N -0.387 120.002 120.400 -0.019 0.000 3.147 118 K HA 0.382 4.702 4.320 0.000 0.000 0.190 118 K C 0.435 177.160 176.600 0.209 0.000 1.094 118 K CA -0.741 55.573 56.287 0.045 0.000 1.024 118 K CB 0.403 32.872 32.500 -0.052 0.000 0.700 118 K HN -0.008 nan 8.250 nan 0.000 0.424 119 G N 1.114 110.036 108.800 0.204 0.000 2.667 119 G HA2 0.402 4.362 3.960 0.000 0.000 0.250 119 G HA3 0.402 4.362 3.960 0.000 0.000 0.250 119 G C -0.149 175.023 174.900 0.453 0.000 1.212 119 G CA 0.350 45.675 45.100 0.374 0.000 0.874 119 G HN 0.419 nan 8.290 nan 0.000 0.561 120 T N -3.222 111.656 114.554 0.539 0.000 2.762 120 T HA 0.390 4.740 4.350 0.000 0.000 0.301 120 T C 1.084 175.986 174.700 0.336 0.000 1.299 120 T CA -0.161 62.164 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 0.636 nan 8.240 nan 0.000 0.504 121 K N 0.226 120.707 120.400 0.136 0.000 2.211 121 K HA -0.153 4.167 4.320 0.000 0.000 0.204 121 K C 0.925 177.659 176.600 0.224 0.000 1.047 121 K CA 1.943 58.282 56.287 0.087 0.000 0.935 121 K CB -0.383 32.114 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 -0.057 4.583 4.640 0.000 0.000 0.200 122 D C 0.280 176.773 176.300 0.322 0.000 0.976 122 D CA 1.183 55.334 54.000 0.252 0.000 0.831 122 D CB 0.205 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 -0.308 120.298 120.400 0.343 0.000 2.571 123 K HA 0.318 4.638 4.320 0.000 0.000 0.252 123 K C -1.750 175.071 176.600 0.368 0.000 0.956 123 K CA -0.571 55.862 56.287 0.243 0.000 0.822 123 K CB 1.179 33.690 32.500 0.019 0.000 1.286 123 K HN -0.064 nan 8.250 nan 0.000 0.439 124 F N 0.927 120.978 119.950 0.169 0.000 2.715 124 F HA 0.542 5.069 4.527 -0.000 0.000 0.318 124 F C -1.777 174.135 175.800 0.187 0.000 1.141 124 F CA -1.316 56.811 58.000 0.211 0.000 0.950 124 F CB 0.607 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 5.291 4.550 0.000 0.000 0.331 125 Y C -1.046 174.933 175.900 0.132 0.000 1.092 125 Y CA -1.366 56.786 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 5.727 126.046 120.570 -0.418 0.000 2.433 126 I HA 0.184 4.354 4.170 0.000 0.000 0.292 126 I C -0.223 175.407 176.117 -0.811 0.000 1.001 126 I CA -0.708 60.363 61.300 -0.381 0.000 1.119 126 I CB 1.774 39.689 38.000 -0.141 0.000 1.289 126 I HN 0.704 nan 8.210 nan 0.000 0.438 127 D N 4.830 124.886 120.400 -0.573 0.000 2.319 127 D HA -0.140 4.500 4.640 0.000 0.000 0.230 127 D C -0.073 176.188 176.300 -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 2.067 122.258 120.300 -0.182 0.000 2.518 128 Y HA 0.251 4.801 4.550 0.000 0.000 0.344 128 Y C 1.021 176.887 175.900 -0.057 0.000 0.982 128 Y CA -1.116 56.942 58.100 -0.070 0.000 1.234 128 Y CB 0.975 39.410 38.460 -0.042 0.000 1.114 128 Y HN -0.218 nan 8.280 nan 0.000 0.515 129 Q N 3.057 122.809 119.800 -0.080 0.000 2.291 129 Q HA -0.142 4.198 4.340 0.000 0.000 0.206 129 Q C 0.587 176.398 176.000 -0.315 0.000 0.976 129 Q CA 1.005 56.722 55.803 -0.142 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 0.547 118.846 118.700 -0.667 0.000 2.370 130 N HA -0.022 4.718 4.740 0.000 0.000 0.198 130 N C 1.403 176.463 175.510 -0.750 0.000 1.156 130 N CA -0.051 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 0.698 121.503 121.223 -0.697 0.000 1.997 131 L HA -0.210 4.130 4.340 0.000 0.000 0.216 131 L C 1.960 178.754 176.870 -0.127 0.000 1.074 131 L CA 1.774 56.431 54.840 -0.304 0.000 0.763 131 L CB -0.872 41.109 42.059 -0.129 0.000 0.890 131 L HN 0.046 nan 8.230 nan 0.000 0.434 132 S N -0.760 114.885 115.700 -0.091 0.000 2.382 132 S HA -0.177 4.293 4.470 0.000 0.000 0.228 132 S C 1.808 176.428 174.600 0.032 0.000 1.027 132 S CA 1.436 59.662 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 0.540 120.898 120.400 -0.071 0.000 2.211 133 K HA 0.052 4.372 4.320 0.000 0.000 0.203 133 K C 1.716 178.305 176.600 -0.019 0.000 1.050 133 K CA 0.822 57.070 56.287 -0.065 0.000 0.945 133 K CB -0.094 32.354 32.500 -0.087 0.000 0.732 133 K HN 0.184 nan 8.250 nan 0.000 0.451 134 V N 0.961 120.867 119.914 -0.014 0.000 2.992 134 V HA -0.010 4.110 4.120 0.000 0.000 0.250 134 V C 0.785 176.903 176.094 0.041 0.000 1.090 134 V CA 0.511 62.832 62.300 0.036 0.000 1.101 134 V CB 0.604 32.491 31.823 0.107 0.000 0.743 134 V HN -0.055 nan 8.190 nan 0.000 0.468 135 V N 0.657 120.597 119.914 0.044 0.000 2.713 135 V HA 0.476 4.596 4.120 0.000 0.000 0.307 135 V C 0.025 176.139 176.094 0.034 0.000 1.052 135 V CA -0.651 61.659 62.300 0.018 0.000 0.967 135 V CB 1.728 33.544 31.823 -0.012 0.000 1.019 135 V HN 0.360 nan 8.190 nan 0.000 0.459 136 R N 2.628 123.116 120.500 -0.021 0.000 2.888 136 R HA 0.499 4.839 4.340 0.000 0.000 0.266 136 R C -2.825 173.405 176.300 -0.117 0.000 1.020 136 R CA -2.123 53.964 56.100 -0.022 0.000 0.963 136 R CB 1.371 31.670 30.300 -0.002 0.000 1.197 136 R HN 0.389 nan 8.270 nan 0.000 0.481 137 P HA -0.078 nan 4.420 nan 0.000 0.260 137 P C 0.537 177.744 177.300 -0.155 0.000 1.172 137 P CA 1.403 64.412 63.100 -0.152 0.000 0.760 137 P CB 0.443 32.082 31.700 -0.101 0.000 0.773 138 G N 2.565 111.234 108.800 -0.218 0.000 2.349 138 G HA2 -0.217 3.743 3.960 0.000 0.000 0.213 138 G HA3 -0.217 3.743 3.960 0.000 0.000 0.213 138 G C 0.473 175.089 174.900 -0.474 0.000 1.044 138 G CA -0.463 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 0.602 119.102 118.700 -0.333 0.000 2.374 139 N HA 0.388 5.128 4.740 0.000 0.000 0.241 139 N C -0.459 174.802 175.510 -0.414 0.000 1.262 139 N CA 0.501 53.364 53.050 -0.311 0.000 0.880 139 N CB 0.051 38.447 38.487 -0.153 0.000 1.105 139 N HN 0.345 nan 8.380 nan 0.000 0.438 140 Y N 0.342 120.602 120.300 -0.065 0.000 2.420 140 Y HA 0.520 5.070 4.550 0.000 0.000 0.334 140 Y C 0.376 176.222 175.900 -0.089 0.000 1.094 140 Y CA -0.540 57.537 58.100 -0.038 0.000 1.126 140 Y CB 1.172 39.630 38.460 -0.003 0.000 1.217 140 Y HN 0.256 nan 8.280 nan 0.000 0.462 141 I N 3.889 124.571 120.570 0.187 0.000 2.439 141 I HA 0.217 4.387 4.170 0.000 0.000 0.283 141 I C -1.334 174.969 176.117 0.309 0.000 1.023 141 I CA -0.858 60.525 61.300 0.138 0.000 1.100 141 I CB 0.749 38.812 38.000 0.106 0.000 1.238 141 I HN 0.426 nan 8.210 nan 0.000 0.445 142 Y N 6.671 127.037 120.300 0.110 0.000 2.313 142 Y HA 0.560 5.110 4.550 -0.000 0.000 0.332 142 Y C 0.256 176.215 175.900 0.097 0.000 1.071 142 Y CA -1.264 56.889 58.100 0.089 0.000 1.169 142 Y CB 1.019 39.514 38.460 0.057 0.000 1.192 142 Y HN 0.304 nan 8.280 nan 0.000 0.487 143 I N 2.554 123.277 120.570 0.254 0.000 2.582 143 I HA 0.200 4.370 4.170 0.000 0.000 0.292 143 I C -0.547 175.659 176.117 0.149 0.000 1.066 143 I CA -0.837 60.583 61.300 0.199 0.000 1.053 143 I CB 2.001 40.134 38.000 0.222 0.000 1.241 143 I HN 0.540 nan 8.210 nan 0.000 0.421 144 D N 4.784 125.263 120.400 0.132 0.000 2.767 144 D HA -0.180 4.460 4.640 0.000 0.000 0.239 144 D C -0.070 176.275 176.300 0.074 0.000 1.103 144 D CA 1.078 55.147 54.000 0.115 0.000 0.710 144 D CB -0.642 40.259 40.800 0.168 0.000 1.084 144 D HN 0.854 nan 8.370 nan 0.000 0.435 145 D N -1.903 118.536 120.400 0.065 0.000 3.059 145 D HA -0.133 4.507 4.640 0.000 0.000 0.208 145 D C 1.107 177.409 176.300 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 39.331 40.800 0.018 0.000 1.090 145 D HN 1.234 nan 8.370 nan 0.000 0.428 146 G N 0.214 109.022 108.800 0.015 0.000 2.143 146 G HA2 -0.371 3.589 3.960 0.000 0.000 0.249 146 G HA3 -0.371 3.589 3.960 0.000 0.000 0.249 146 G C 1.149 175.853 174.900 -0.326 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 -0.752 119.709 120.570 -0.181 0.000 2.286 147 I HA 0.088 4.258 4.170 0.000 0.000 0.245 147 I C 1.381 177.360 176.117 -0.231 0.000 1.104 147 I CA 0.723 61.862 61.300 -0.268 0.000 1.397 147 I CB -0.014 37.764 38.000 -0.370 0.000 1.072 147 I HN 0.268 nan 8.210 nan 0.000 0.417 148 L N 1.881 123.072 121.223 -0.054 0.000 2.264 148 L HA 0.436 4.776 4.340 0.000 0.000 0.289 148 L C -0.556 176.339 176.870 0.041 0.000 1.044 148 L CA 0.116 54.980 54.840 0.039 0.000 0.807 148 L CB 0.715 42.865 42.059 0.151 0.000 1.192 148 L HN -0.044 nan 8.230 nan 0.000 0.425 149 I N 6.750 127.338 120.570 0.029 0.000 2.359 149 I HA 0.302 4.472 4.170 0.000 0.000 0.284 149 I C -0.607 175.623 176.117 0.189 0.000 1.018 149 I CA -0.424 60.950 61.300 0.125 0.000 1.173 149 I CB 1.030 39.036 38.000 0.010 0.000 1.326 149 I HN 0.491 nan 8.210 nan 0.000 0.462 150 L N 6.042 127.409 121.223 0.239 0.000 2.343 150 L HA 0.482 4.822 4.340 0.000 0.000 0.275 150 L C -0.065 176.934 176.870 0.215 0.000 1.056 150 L CA -0.521 54.429 54.840 0.182 0.000 0.804 150 L CB 1.278 43.428 42.059 0.152 0.000 1.203 150 L HN 0.583 nan 8.230 nan 0.000 0.440 151 Q N 1.453 121.327 119.800 0.123 0.000 2.316 151 Q HA 0.407 4.747 4.340 0.000 0.000 0.264 151 Q C -1.249 174.689 176.000 -0.103 0.000 0.987 151 Q CA -0.754 55.046 55.803 -0.006 0.000 0.852 151 Q CB 2.311 31.021 28.738 -0.046 0.000 1.287 151 Q HN 0.459 nan 8.270 nan 0.000 0.448 152 V N 5.008 124.820 119.914 -0.170 0.000 2.479 152 V HA -0.026 4.094 4.120 0.000 0.000 0.281 152 V C 0.654 176.632 176.094 -0.194 0.000 1.031 152 V CA 0.178 62.367 62.300 -0.186 0.000 1.038 152 V CB 1.128 32.829 31.823 -0.202 0.000 0.981 152 V HN 0.875 nan 8.190 nan 0.000 0.478 153 Q N 2.999 122.692 119.800 -0.178 0.000 2.387 153 Q HA 0.212 4.552 4.340 0.000 0.000 0.208 153 Q C 0.676 176.587 176.000 -0.149 0.000 0.935 153 Q CA 0.817 56.534 55.803 -0.145 0.000 0.891 153 Q CB 0.686 29.354 28.738 -0.116 0.000 1.007 153 Q HN 0.896 nan 8.270 nan 0.000 0.548 154 S N -0.956 114.635 115.700 -0.182 0.000 2.611 154 S HA 0.416 4.886 4.470 0.000 0.000 0.268 154 S C -1.286 173.168 174.600 -0.243 0.000 1.156 154 S CA -0.937 57.159 58.200 -0.173 0.000 0.817 154 S CB 0.699 63.869 63.200 -0.050 0.000 1.122 154 S HN 0.226 nan 8.310 nan 0.000 0.466 155 H N 1.059 120.119 119.070 -0.016 0.000 2.911 155 H HA 0.372 4.928 4.556 0.000 0.000 0.273 155 H C 1.109 176.444 175.328 0.011 0.000 1.157 155 H CA -0.166 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 2.670 122.939 120.200 0.115 0.000 2.070 156 E HA -0.187 4.163 4.350 0.000 0.000 0.197 156 E C 0.173 176.809 176.600 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 -2.912 117.525 120.400 0.062 0.000 2.921 157 D HA 0.135 4.775 4.640 0.000 0.000 0.329 157 D C 0.243 176.561 176.300 0.029 0.000 1.293 157 D CA -0.566 53.452 54.000 0.031 0.000 0.964 157 D CB -0.301 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 -1.114 119.082 120.200 -0.007 0.000 2.409 158 E HA -0.077 4.273 4.350 0.000 0.000 0.198 158 E C 0.672 177.260 176.600 -0.020 0.000 1.024 158 E CA 0.858 57.238 56.400 -0.034 0.000 0.861 158 E CB 0.111 29.784 29.700 -0.045 0.000 0.788 158 E HN 0.350 nan 8.360 nan 0.000 0.521 159 Q N -0.882 118.917 119.800 -0.000 0.000 2.140 159 Q HA 0.127 4.467 4.340 0.000 0.000 0.227 159 Q C -0.549 175.447 176.000 -0.008 0.000 0.798 159 Q CA 0.129 55.931 55.803 -0.003 0.000 0.987 159 Q CB 1.861 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 0.833 115.393 114.554 0.010 0.000 2.916 160 T HA 0.537 4.887 4.350 0.000 0.000 0.298 160 T C -0.943 173.779 174.700 0.037 0.000 1.031 160 T CA -0.504 61.593 62.100 -0.005 0.000 0.993 160 T CB 1.505 70.355 68.868 -0.030 0.000 1.045 160 T HN 0.023 nan 8.240 nan 0.000 0.454 161 L N 2.338 123.554 121.223 -0.012 0.000 2.322 161 L HA 0.517 4.857 4.340 0.000 0.000 0.281 161 L C 0.482 177.304 176.870 -0.080 0.000 1.014 161 L CA -0.879 53.919 54.840 -0.071 0.000 0.815 161 L CB 1.685 43.660 42.059 -0.140 0.000 1.247 161 L HN 0.645 nan 8.230 nan 0.000 0.421 162 E N 2.604 122.747 120.200 -0.096 0.000 2.259 162 E HA 0.282 4.632 4.350 0.000 0.000 0.281 162 E C -1.380 175.040 176.600 -0.300 0.000 1.037 162 E CA -0.456 55.756 56.400 -0.313 0.000 0.854 162 E CB 1.053 30.664 29.700 -0.149 0.000 1.051 162 E HN 0.595 nan 8.360 nan 0.000 0.409 163 C N 3.278 122.364 119.300 -0.357 0.000 2.614 163 C HA 0.452 4.912 4.460 0.000 0.000 0.320 163 C C -0.006 174.882 174.990 -0.170 0.000 1.200 163 C CA -0.650 58.245 59.018 -0.204 0.000 1.700 163 C CB 1.696 29.356 27.740 -0.133 0.000 2.275 163 C HN 0.723 nan 8.230 nan 0.000 0.492 164 T N 1.806 116.304 114.554 -0.093 0.000 2.845 164 T HA 0.358 4.708 4.350 0.000 0.000 0.288 164 T C -0.099 174.604 174.700 0.006 0.000 0.980 164 T CA -0.205 61.868 62.100 -0.044 0.000 1.071 164 T CB 0.866 69.721 68.868 -0.022 0.000 0.941 164 T HN 0.446 nan 8.240 nan 0.000 0.487 165 V N 4.349 124.272 119.914 0.015 0.000 2.389 165 V HA 0.147 4.267 4.120 0.000 0.000 0.264 165 V C 1.784 177.905 176.094 0.046 0.000 1.049 165 V CA -0.033 62.293 62.300 0.044 0.000 0.932 165 V CB 0.573 32.418 31.823 0.037 0.000 1.011 165 V HN 1.187 nan 8.190 nan 0.000 0.475 166 T N 0.933 115.528 114.554 0.068 0.000 3.067 166 T HA 0.057 4.407 4.350 0.000 0.000 0.257 166 T C 0.604 175.320 174.700 0.027 0.000 1.105 166 T CA 0.358 62.495 62.100 0.060 0.000 1.104 166 T CB -0.081 68.847 68.868 0.100 0.000 0.925 166 T HN 0.703 nan 8.240 nan 0.000 0.498 167 N N -0.101 118.611 118.700 0.020 0.000 2.484 167 N HA 0.239 4.979 4.740 0.000 0.000 0.269 167 N C -1.785 173.736 175.510 0.017 0.000 1.237 167 N CA -0.615 52.435 53.050 0.000 0.000 0.838 167 N CB 1.619 40.085 38.487 -0.035 0.000 1.593 167 N HN -0.022 nan 8.380 nan 0.000 0.485 168 S N 0.281 115.991 115.700 0.017 0.000 2.565 168 S HA 0.363 4.833 4.470 0.000 0.000 0.276 168 S C -0.879 173.785 174.600 0.106 0.000 1.326 168 S CA 0.145 58.367 58.200 0.037 0.000 1.045 168 S CB -0.286 62.926 63.200 0.019 0.000 0.918 168 S HN 0.728 nan 8.310 nan 0.000 0.505 169 H N 0.266 119.302 119.070 -0.057 0.000 3.136 169 H HA 0.219 4.775 4.556 0.000 0.000 0.313 169 H C -1.099 174.171 175.328 -0.098 0.000 1.103 169 H CA -0.368 55.639 56.048 -0.069 0.000 1.437 169 H CB 0.405 30.128 29.762 -0.065 0.000 2.063 169 H HN 0.516 nan 8.280 nan 0.000 0.495 170 T N 5.978 120.256 114.554 -0.460 0.000 2.832 170 T HA 0.497 4.847 4.350 0.000 0.000 0.296 170 T C 0.389 174.698 174.700 -0.651 0.000 0.968 170 T CA -0.349 61.483 62.100 -0.445 0.000 1.107 170 T CB -0.225 68.465 68.868 -0.297 0.000 0.916 170 T HN 0.447 nan 8.240 nan 0.000 0.517 171 I N 0.520 120.790 120.570 -0.499 0.000 2.465 171 I HA 0.709 4.879 4.170 0.000 0.000 0.291 171 I C 0.318 176.231 176.117 -0.340 0.000 1.014 171 I CA -0.901 60.155 61.300 -0.408 0.000 1.093 171 I CB 2.034 39.836 38.000 -0.331 0.000 1.267 171 I HN 0.543 nan 8.210 nan 0.000 0.431 172 S N 2.687 118.312 115.700 -0.125 0.000 2.666 172 S HA 0.383 4.853 4.470 0.000 0.000 0.279 172 S C -0.284 174.460 174.600 0.239 0.000 1.149 172 S CA -0.784 57.428 58.200 0.021 0.000 1.020 172 S CB 0.579 63.785 63.200 0.009 0.000 1.127 172 S HN 0.650 nan 8.310 nan 0.000 0.537 173 D N 1.056 121.599 120.400 0.238 0.000 2.488 173 D HA 0.163 4.803 4.640 0.000 0.000 0.238 173 D C 0.206 176.579 176.300 0.122 0.000 1.138 173 D CA 0.796 54.906 54.000 0.184 0.000 0.873 173 D CB -0.143 40.708 40.800 0.085 0.000 1.183 173 D HN 0.556 nan 8.370 nan 0.000 0.458 174 R N 0.251 120.799 120.500 0.079 0.000 3.332 174 R HA -0.235 4.105 4.340 0.000 0.000 0.263 174 R C -0.210 176.144 176.300 0.091 0.000 1.053 174 R CA 0.274 56.416 56.100 0.069 0.000 0.705 174 R CB -1.244 29.085 30.300 0.048 0.000 1.166 174 R HN 0.305 nan 8.270 nan 0.000 0.427 175 R N 0.242 120.820 120.500 0.129 0.000 2.615 175 R HA 0.316 4.656 4.340 0.000 0.000 0.270 175 R C 1.016 177.377 176.300 0.101 0.000 1.081 175 R CA 0.850 57.018 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 0.321 nan 8.270 nan 0.000 0.519 176 G N 0.431 109.277 108.800 0.077 0.000 2.467 176 G HA2 0.406 4.366 3.960 0.000 0.000 0.257 176 G HA3 0.406 4.366 3.960 0.000 0.000 0.257 176 G C -0.858 174.091 174.900 0.081 0.000 1.227 176 G CA -0.324 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 0.063 0.000 2.864 177 V HA 0.716 4.836 4.120 0.000 0.000 0.314 177 V C -0.482 175.647 176.094 0.059 0.000 1.073 177 V CA -1.303 61.056 62.300 0.099 0.000 0.956 177 V CB 2.017 33.914 31.823 0.124 0.000 1.023 177 V HN 0.775 nan 8.190 nan 0.000 0.435 178 N N 2.729 121.487 118.700 0.097 0.000 2.469 178 N HA 0.665 5.405 4.740 0.000 0.000 0.286 178 N C -1.876 173.620 175.510 -0.022 0.000 1.275 178 N CA -0.566 52.507 53.050 0.039 0.000 0.790 178 N CB 2.114 40.645 38.487 0.074 0.000 1.446 178 N HN 0.507 nan 8.380 nan 0.000 0.501 179 L N 2.081 123.273 121.223 -0.050 0.000 2.480 179 L HA 0.329 4.669 4.340 0.000 0.000 0.253 179 L C -1.827 174.978 176.870 -0.108 0.000 1.324 179 L CA -1.531 53.266 54.840 -0.072 0.000 0.916 179 L CB 1.013 43.086 42.059 0.023 0.000 1.160 179 L HN 0.377 nan 8.230 nan 0.000 0.503 180 P HA -0.016 nan 4.420 nan 0.000 0.223 180 P C 1.090 178.311 177.300 -0.132 0.000 1.151 180 P CA 0.788 63.789 63.100 -0.164 0.000 0.787 180 P CB 0.509 32.057 31.700 -0.254 0.000 0.788 181 G N -1.583 107.143 108.800 -0.124 0.000 3.707 181 G HA2 0.255 4.215 3.960 0.000 0.000 0.286 181 G HA3 0.255 4.215 3.960 0.000 0.000 0.286 181 G C -0.451 174.369 174.900 -0.132 0.000 1.112 181 G CA -0.015 44.997 45.100 -0.148 0.000 0.861 181 G HN 0.240 nan 8.290 nan 0.000 0.534 182 C N 0.635 119.876 119.300 -0.099 0.000 2.547 182 C HA 0.410 4.870 4.460 0.000 0.000 0.313 182 C C -0.938 174.046 174.990 -0.010 0.000 1.191 182 C CA -1.257 57.740 59.018 -0.034 0.000 1.474 182 C CB 1.878 29.626 27.740 0.014 0.000 2.081 182 C HN 0.373 nan 8.230 nan 0.000 0.476 183 D N 2.755 123.160 120.400 0.009 0.000 2.422 183 D HA 0.205 4.845 4.640 0.000 0.000 0.227 183 D C 0.026 176.364 176.300 0.063 0.000 1.190 183 D CA 0.246 54.259 54.000 0.022 0.000 0.905 183 D CB 1.012 41.822 40.800 0.017 0.000 1.034 183 D HN 0.220 nan 8.370 nan 0.000 0.507 184 V N 2.972 122.915 119.914 0.048 0.000 2.555 184 V HA 0.030 4.151 4.120 0.000 0.000 0.286 184 V C 0.850 176.973 176.094 0.049 0.000 1.044 184 V CA -0.138 62.202 62.300 0.068 0.000 1.026 184 V CB 1.284 33.134 31.823 0.045 0.000 0.981 184 V HN 0.476 nan 8.190 nan 0.000 0.480 185 D N 3.444 123.941 120.400 0.162 0.000 2.696 185 D HA 0.174 4.814 4.640 0.000 0.000 0.269 185 D C 0.155 176.543 176.300 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 40.686 40.800 0.141 0.000 1.086 185 D HN 0.361 nan 8.370 nan 0.000 0.481 186 L N 0.468 121.745 121.223 0.090 0.000 2.529 186 L HA 0.166 4.506 4.340 0.000 0.000 0.287 186 L C -1.605 175.313 176.870 0.080 0.000 1.241 186 L CA -1.225 53.669 54.840 0.089 0.000 0.857 186 L CB -0.259 41.823 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 0.024 177.361 177.300 0.061 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 0.062 0.000 0.923 188 A N 1.396 124.242 122.820 0.044 0.000 1.930 188 A HA 0.018 4.338 4.320 0.000 0.000 0.217 188 A C 0.809 178.429 177.584 0.061 0.000 1.175 188 A CA 1.428 53.491 52.037 0.043 0.000 0.627 188 A CB -0.493 18.522 19.000 0.024 0.000 0.815 188 A HN 0.412 nan 8.150 nan 0.000 0.443 189 V N 1.108 121.054 119.914 0.053 0.000 2.483 189 V HA 0.372 4.492 4.120 0.000 0.000 0.297 189 V C 0.388 176.514 176.094 0.053 0.000 1.027 189 V CA -0.305 62.025 62.300 0.051 0.000 0.855 189 V CB 1.459 33.305 31.823 0.039 0.000 0.995 189 V HN 0.569 nan 8.190 nan 0.000 0.424 190 S N 4.632 120.365 115.700 0.056 0.000 2.617 190 S HA 0.477 4.947 4.470 0.000 0.000 0.259 190 S C 1.481 176.111 174.600 0.051 0.000 1.301 190 S CA 0.248 58.480 58.200 0.053 0.000 0.984 190 S CB 1.406 64.636 63.200 0.049 0.000 0.954 190 S HN 1.074 nan 8.310 nan 0.000 0.572 191 A N 0.838 123.688 122.820 0.049 0.000 1.930 191 A HA -0.058 4.262 4.320 0.000 0.000 0.217 191 A C 2.188 179.804 177.584 0.053 0.000 1.175 191 A CA 1.615 53.681 52.037 0.047 0.000 0.627 191 A CB -0.900 18.125 19.000 0.041 0.000 0.815 191 A HN 0.917 nan 8.150 nan 0.000 0.443 192 K N -0.393 120.039 120.400 0.054 0.000 2.057 192 K HA -0.203 4.117 4.320 0.000 0.000 0.207 192 K C 1.241 177.904 176.600 0.105 0.000 1.049 192 K CA 1.666 57.994 56.287 0.069 0.000 0.931 192 K CB -0.259 32.277 32.500 0.060 0.000 0.714 192 K HN 0.355 nan 8.250 nan 0.000 0.440 193 D N 0.534 120.984 120.400 0.083 0.000 2.123 193 D HA -0.168 4.472 4.640 0.000 0.000 0.196 193 D C 2.020 178.357 176.300 0.062 0.000 0.992 193 D CA 1.070 55.110 54.000 0.067 0.000 0.833 193 D CB -0.135 40.694 40.800 0.047 0.000 0.954 193 D HN 0.208 nan 8.370 nan 0.000 0.455 194 R N 0.157 120.695 120.500 0.063 0.000 2.091 194 R HA -0.094 4.246 4.340 0.000 0.000 0.238 194 R C 2.191 178.544 176.300 0.088 0.000 1.136 194 R CA 0.765 56.901 56.100 0.060 0.000 0.959 194 R CB -0.151 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 0.785 120.772 119.914 0.121 0.000 2.871 195 V HA -0.153 3.967 4.120 0.000 0.000 0.256 195 V C 1.186 177.446 176.094 0.276 0.000 1.082 195 V CA 1.536 63.950 62.300 0.190 0.000 1.105 195 V CB -0.229 31.692 31.823 0.163 0.000 0.713 195 V HN 0.286 nan 8.190 nan 0.000 0.473 196 D N 0.101 120.622 120.400 0.201 0.000 2.137 196 D HA -0.031 4.609 4.640 0.000 0.000 0.202 196 D C 2.145 178.422 176.300 -0.039 0.000 0.970 196 D CA 0.951 55.024 54.000 0.121 0.000 0.837 196 D CB -0.099 40.735 40.800 0.057 0.000 0.981 196 D HN 0.301 nan 8.370 nan 0.000 0.475 197 L N 0.396 121.608 121.223 -0.019 0.000 2.046 197 L HA -0.199 4.141 4.340 0.000 0.000 0.208 197 L C 2.455 179.320 176.870 -0.008 0.000 1.077 197 L CA 0.941 55.755 54.840 -0.042 0.000 0.747 197 L CB -0.265 41.780 42.059 -0.022 0.000 0.896 197 L HN 0.002 nan 8.230 nan 0.000 0.432 198 Q N 0.033 119.862 119.800 0.048 0.000 2.124 198 Q HA -0.249 4.091 4.340 0.000 0.000 0.202 198 Q C 2.005 178.041 176.000 0.060 0.000 0.977 198 Q CA 1.820 57.656 55.803 0.056 0.000 0.850 198 Q CB -0.460 28.330 28.738 0.087 0.000 0.901 198 Q HN 0.447 nan 8.270 nan 0.000 0.429 199 F N -0.368 119.544 119.950 -0.063 0.000 2.134 199 F HA -0.008 4.519 4.527 0.000 0.000 0.299 199 F C 1.823 177.543 175.800 -0.134 0.000 1.097 199 F CA 1.863 59.792 58.000 -0.118 0.000 1.264 199 F CB -0.591 38.207 39.000 -0.336 0.000 1.001 199 F HN 0.160 nan 8.300 nan 0.000 0.479 200 G N -0.013 108.741 108.800 -0.077 0.000 2.418 200 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 200 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 200 G C 1.701 176.490 174.900 -0.185 0.000 1.158 200 G CA 1.161 46.158 45.100 -0.172 0.000 0.771 200 G HN 0.343 nan 8.290 nan 0.000 0.545 201 V N 0.703 120.539 119.914 -0.131 0.000 2.343 201 V HA -0.179 3.941 4.120 0.000 0.000 0.247 201 V C 2.650 178.663 176.094 -0.134 0.000 1.051 201 V CA 2.247 64.482 62.300 -0.107 0.000 1.036 201 V CB -0.567 31.217 31.823 -0.064 0.000 0.654 201 V HN 0.451 nan 8.190 nan 0.000 0.451 202 E N -0.272 119.827 120.200 -0.168 0.000 2.077 202 E HA -0.212 4.138 4.350 0.000 0.000 0.193 202 E C 2.040 178.495 176.600 -0.241 0.000 0.989 202 E CA 1.059 57.350 56.400 -0.182 0.000 0.800 202 E CB -0.085 29.505 29.700 -0.183 0.000 0.746 202 E HN 0.489 nan 8.360 nan 0.000 0.452 203 Q N -0.650 118.925 119.800 -0.375 0.000 2.320 203 Q HA 0.110 4.450 4.340 0.000 0.000 0.201 203 Q C 0.600 176.475 176.000 -0.209 0.000 0.910 203 Q CA 0.577 56.177 55.803 -0.338 0.000 0.946 203 Q CB 0.867 29.291 28.738 -0.523 0.000 1.062 203 Q HN 0.369 nan 8.270 nan 0.000 0.503 204 G N 1.460 110.156 108.800 -0.174 0.000 2.295 204 G HA2 -0.272 3.688 3.960 0.000 0.000 0.287 204 G HA3 -0.272 3.688 3.960 0.000 0.000 0.287 204 G C 0.386 175.219 174.900 -0.110 0.000 1.055 204 G CA 0.400 45.427 45.100 -0.122 0.000 0.922 204 G HN 0.375 nan 8.290 nan 0.000 0.503 205 V N -2.700 117.139 119.914 -0.125 0.000 2.843 205 V HA 0.334 4.454 4.120 0.000 0.000 0.305 205 V C 1.351 177.387 176.094 -0.096 0.000 1.065 205 V CA 0.535 62.768 62.300 -0.111 0.000 1.116 205 V CB 1.012 32.757 31.823 -0.130 0.000 0.968 205 V HN 0.245 nan 8.190 nan 0.000 0.487 206 D N 3.556 123.903 120.400 -0.089 0.000 2.117 206 D HA 0.013 4.653 4.640 0.000 0.000 0.198 206 D C 0.798 177.056 176.300 -0.070 0.000 0.982 206 D CA 2.127 56.085 54.000 -0.070 0.000 0.828 206 D CB 0.113 40.880 40.800 -0.054 0.000 0.967 206 D HN 0.834 nan 8.370 nan 0.000 0.464 207 M N -0.812 118.720 119.600 -0.114 0.000 2.622 207 M HA 0.460 4.940 4.480 0.000 0.000 0.276 207 M C -1.667 174.520 176.300 -0.187 0.000 1.265 207 M CA -0.915 54.322 55.300 -0.105 0.000 0.850 207 M CB 2.997 35.568 32.600 -0.048 0.000 1.720 207 M HN -0.374 nan 8.290 nan 0.000 0.465 208 I N 2.413 122.925 120.570 -0.097 0.000 2.378 208 I HA 0.423 4.593 4.170 0.000 0.000 0.291 208 I C -1.325 174.857 176.117 0.108 0.000 0.992 208 I CA -0.374 60.871 61.300 -0.091 0.000 1.154 208 I CB 1.455 39.430 38.000 -0.043 0.000 1.315 208 I HN 0.597 nan 8.210 nan 0.000 0.448 209 F N 4.561 124.501 119.950 -0.017 0.000 2.368 209 F HA 0.427 4.954 4.527 0.000 0.000 0.362 209 F C 0.869 176.672 175.800 0.005 0.000 1.137 209 F CA -1.445 56.557 58.000 0.004 0.000 1.161 209 F CB 0.718 39.729 39.000 0.019 0.000 1.265 209 F HN 0.455 nan 8.300 nan 0.000 0.530 210 A N 3.148 126.081 122.820 0.188 0.000 2.310 210 A HA 0.500 4.820 4.320 0.000 0.000 0.300 210 A C 0.510 178.163 177.584 0.115 0.000 1.269 210 A CA -0.352 51.753 52.037 0.113 0.000 0.909 210 A CB -0.101 18.945 19.000 0.077 0.000 1.144 210 A HN 0.597 nan 8.150 nan 0.000 0.540 211 S N 1.458 117.234 115.700 0.127 0.000 2.579 211 S HA 0.320 4.790 4.470 0.000 0.000 0.275 211 S C 0.249 174.985 174.600 0.228 0.000 1.345 211 S CA 0.031 58.324 58.200 0.155 0.000 1.031 211 S CB -0.152 63.128 63.200 0.133 0.000 0.892 211 S HN 1.203 nan 8.310 nan 0.000 0.529 212 F N 0.938 120.897 119.950 0.015 0.000 2.943 212 F HA -0.165 4.362 4.527 0.000 0.000 0.258 212 F C -0.407 175.395 175.800 0.005 0.000 0.995 212 F CA -0.284 57.719 58.000 0.006 0.000 0.896 212 F CB -1.159 37.839 39.000 -0.003 0.000 0.821 212 F HN 0.424 nan 8.300 nan 0.000 0.828 213 I N 4.001 124.559 120.570 -0.021 0.000 2.347 213 I HA 0.040 4.210 4.170 0.000 0.000 0.294 213 I C 1.553 177.579 176.117 -0.152 0.000 1.090 213 I CA -0.095 61.164 61.300 -0.069 0.000 1.314 213 I CB 0.774 38.761 38.000 -0.020 0.000 1.423 213 I HN 0.252 nan 8.210 nan 0.000 0.503 214 R N 4.264 124.630 120.500 -0.222 0.000 2.115 214 R HA -0.015 4.325 4.340 0.000 0.000 0.226 214 R C 0.687 176.924 176.300 -0.106 0.000 1.100 214 R CA 0.468 56.449 56.100 -0.199 0.000 0.980 214 R CB -0.479 29.679 30.300 -0.237 0.000 0.875 214 R HN 0.657 nan 8.270 nan 0.000 0.445 215 S N -2.241 113.414 115.700 -0.076 0.000 2.596 215 S HA 0.618 5.088 4.470 0.000 0.000 0.270 215 S C 0.426 175.007 174.600 -0.032 0.000 1.155 215 S CA -0.346 57.825 58.200 -0.047 0.000 0.827 215 S CB 1.761 64.937 63.200 -0.039 0.000 1.130 215 S HN 0.060 nan 8.310 nan 0.000 0.467 216 A N 0.805 123.611 122.820 -0.024 0.000 1.933 216 A HA -0.029 4.291 4.320 0.000 0.000 0.218 216 A C 1.948 179.525 177.584 -0.012 0.000 1.175 216 A CA 1.838 53.865 52.037 -0.017 0.000 0.628 216 A CB -1.140 17.851 19.000 -0.015 0.000 0.814 216 A HN 1.007 nan 8.150 nan 0.000 0.444 217 E N -0.426 119.767 120.200 -0.012 0.000 2.110 217 E HA -0.277 4.073 4.350 0.000 0.000 0.193 217 E C 2.133 178.730 176.600 -0.005 0.000 0.988 217 E CA 1.351 57.746 56.400 -0.007 0.000 0.804 217 E CB -0.223 29.473 29.700 -0.007 0.000 0.745 217 E HN 0.755 nan 8.360 nan 0.000 0.458 218 Q N 0.171 119.965 119.800 -0.010 0.000 2.124 218 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 218 Q C 2.229 178.229 176.000 0.000 0.000 0.977 218 Q CA 1.729 57.528 55.803 -0.006 0.000 0.850 218 Q CB 0.174 28.901 28.738 -0.018 0.000 0.901 218 Q HN 0.287 nan 8.270 nan 0.000 0.429 219 V N 0.150 120.063 119.914 -0.002 0.000 2.343 219 V HA -0.209 3.911 4.120 0.000 0.000 0.247 219 V C 2.316 178.413 176.094 0.004 0.000 1.051 219 V CA 1.858 64.160 62.300 0.003 0.000 1.036 219 V CB -1.284 30.540 31.823 0.001 0.000 0.654 219 V HN 0.575 nan 8.190 nan 0.000 0.451 220 G N -0.186 108.615 108.800 0.002 0.000 2.422 220 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 220 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 220 G C 1.226 176.129 174.900 0.005 0.000 1.146 220 G CA 1.009 46.111 45.100 0.003 0.000 0.769 220 G HN 0.502 nan 8.290 nan 0.000 0.547 221 D N 0.256 120.659 120.400 0.007 0.000 2.144 221 D HA -0.084 4.556 4.640 0.000 0.000 0.199 221 D C 2.755 179.061 176.300 0.011 0.000 0.984 221 D CA 0.644 54.650 54.000 0.010 0.000 0.834 221 D CB -0.334 40.474 40.800 0.012 0.000 0.955 221 D HN 0.223 nan 8.370 nan 0.000 0.465 222 V N 0.906 120.826 119.914 0.011 0.000 2.343 222 V HA -0.222 3.898 4.120 0.000 0.000 0.247 222 V C 2.479 178.576 176.094 0.005 0.000 1.051 222 V CA 1.360 63.666 62.300 0.009 0.000 1.036 222 V CB -0.388 31.443 31.823 0.012 0.000 0.654 222 V HN 0.038 nan 8.190 nan 0.000 0.451 223 R N 0.999 121.502 120.500 0.005 0.000 2.096 223 R HA -0.159 4.181 4.340 0.000 0.000 0.235 223 R C 2.233 178.534 176.300 0.002 0.000 1.127 223 R CA 1.929 58.031 56.100 0.003 0.000 0.968 223 R CB -0.503 29.799 30.300 0.004 0.000 0.861 223 R HN 0.533 nan 8.270 nan 0.000 0.440 224 K N -0.800 119.603 120.400 0.005 0.000 2.103 224 K HA 0.028 4.348 4.320 0.000 0.000 0.204 224 K C 1.811 178.416 176.600 0.007 0.000 1.052 224 K CA 1.115 57.406 56.287 0.006 0.000 0.945 224 K CB -0.155 32.350 32.500 0.008 0.000 0.722 224 K HN 0.212 nan 8.250 nan 0.000 0.443 225 A N 1.253 124.078 122.820 0.008 0.000 1.972 225 A HA -0.094 4.226 4.320 0.000 0.000 0.219 225 A C 2.037 179.624 177.584 0.005 0.000 1.169 225 A CA 1.092 53.135 52.037 0.010 0.000 0.635 225 A CB -0.531 18.477 19.000 0.013 0.000 0.810 225 A HN 0.314 nan 8.150 nan 0.000 0.446 226 L N -1.332 119.890 121.223 -0.002 0.000 2.093 226 L HA 0.089 4.429 4.340 0.000 0.000 0.208 226 L C 1.652 178.518 176.870 -0.007 0.000 1.085 226 L CA 0.692 55.526 54.840 -0.010 0.000 0.755 226 L CB -1.012 41.037 42.059 -0.015 0.000 0.904 226 L HN 0.690 nan 8.230 nan 0.000 0.435 227 G N -0.823 107.976 108.800 -0.002 0.000 2.681 227 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 227 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 227 G C -2.134 172.765 174.900 -0.002 0.000 1.353 227 G CA -0.244 44.855 45.100 -0.000 0.000 0.872 227 G HN 0.050 nan 8.290 nan 0.000 0.557 228 P HA 0.024 nan 4.420 nan 0.000 0.216 228 P C 1.842 179.139 177.300 -0.005 0.000 1.153 228 P CA 1.667 64.766 63.100 -0.001 0.000 0.848 228 P CB 0.026 31.726 31.700 0.001 0.000 0.787 229 K N -0.770 119.626 120.400 -0.007 0.000 2.209 229 K HA 0.004 4.324 4.320 0.000 0.000 0.204 229 K C 1.894 178.483 176.600 -0.019 0.000 1.048 229 K CA 1.491 57.771 56.287 -0.013 0.000 0.940 229 K CB -0.817 31.674 32.500 -0.016 0.000 0.729 229 K HN 0.211 nan 8.250 nan 0.000 0.451 230 G N 1.580 110.370 108.800 -0.018 0.000 3.337 230 G HA2 -0.075 3.885 3.960 0.000 0.000 0.246 230 G HA3 -0.075 3.885 3.960 0.000 0.000 0.246 230 G C 1.281 176.172 174.900 -0.016 0.000 1.131 230 G CA -0.375 44.711 45.100 -0.023 0.000 0.773 230 G HN 0.288 nan 8.290 nan 0.000 0.544 231 R N 0.016 120.510 120.500 -0.010 0.000 2.152 231 R HA 0.001 4.341 4.340 0.000 0.000 0.232 231 R C 0.487 176.785 176.300 -0.003 0.000 1.117 231 R CA 1.381 57.478 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 0.876 121.273 120.400 -0.006 0.000 2.340 232 D HA 0.204 4.844 4.640 0.000 0.000 0.217 232 D C 0.225 176.520 176.300 -0.008 0.000 1.081 232 D CA 0.107 54.105 54.000 -0.003 0.000 0.842 232 D CB 0.226 41.025 40.800 -0.001 0.000 0.934 232 D HN 0.255 nan 8.370 nan 0.000 0.511 233 I N 1.118 121.679 120.570 -0.015 0.000 2.441 233 I HA 0.103 4.273 4.170 0.000 0.000 0.287 233 I C 0.750 176.862 176.117 -0.008 0.000 1.049 233 I CA -0.340 60.947 61.300 -0.022 0.000 1.381 233 I CB 0.949 38.925 38.000 -0.039 0.000 1.409 233 I HN -0.360 nan 8.210 nan 0.000 0.523 234 M N 6.658 126.258 119.600 0.000 0.000 2.200 234 M HA 0.325 4.805 4.480 0.000 0.000 0.355 234 M C -0.468 175.851 176.300 0.032 0.000 1.283 234 M CA 0.203 55.516 55.300 0.021 0.000 1.124 234 M CB 0.588 33.210 32.600 0.037 0.000 1.625 234 M HN 0.391 nan 8.290 nan 0.000 0.463 235 I N 4.892 125.485 120.570 0.038 0.000 2.306 235 I HA 0.273 4.443 4.170 0.000 0.000 0.288 235 I C -0.498 175.665 176.117 0.077 0.000 1.036 235 I CA -0.594 60.738 61.300 0.053 0.000 1.221 235 I CB 0.613 38.632 38.000 0.033 0.000 1.385 235 I HN 0.464 nan 8.210 nan 0.000 0.472 236 I N 5.764 126.416 120.570 0.137 0.000 2.315 236 I HA 0.183 4.353 4.170 0.000 0.000 0.291 236 I C 0.024 176.193 176.117 0.087 0.000 1.006 236 I CA -0.443 60.934 61.300 0.127 0.000 1.265 236 I CB 1.038 39.172 38.000 0.223 0.000 1.387 236 I HN 0.538 nan 8.210 nan 0.000 0.475 237 C N 6.697 126.016 119.300 0.032 0.000 2.265 237 C HA 0.304 4.764 4.460 0.000 0.000 0.332 237 C C 0.803 175.790 174.990 -0.005 0.000 1.248 237 C CA -1.060 57.971 59.018 0.021 0.000 1.727 237 C CB -0.473 27.273 27.740 0.010 0.000 2.348 237 C HN 0.615 nan 8.230 nan 0.000 0.519 238 K N 3.545 123.951 120.400 0.009 0.000 2.339 238 K HA 0.391 4.711 4.320 0.000 0.000 0.286 238 K C -0.295 176.316 176.600 0.019 0.000 1.050 238 K CA 0.004 56.291 56.287 0.000 0.000 0.956 238 K CB 0.504 33.022 32.500 0.030 0.000 0.990 238 K HN 0.516 nan 8.250 nan 0.000 0.475 239 I N 4.038 124.611 120.570 0.005 0.000 2.306 239 I HA 0.082 4.252 4.170 0.000 0.000 0.288 239 I C 0.679 176.819 176.117 0.037 0.000 1.036 239 I CA 0.129 61.434 61.300 0.008 0.000 1.221 239 I CB 0.751 38.744 38.000 -0.013 0.000 1.385 239 I HN 0.793 nan 8.210 nan 0.000 0.472 240 E N 4.020 124.269 120.200 0.081 0.000 2.606 240 E HA 0.072 4.422 4.350 0.000 0.000 0.224 240 E C -0.144 176.553 176.600 0.161 0.000 0.930 240 E CA -0.118 56.362 56.400 0.134 0.000 1.125 240 E CB 0.677 30.500 29.700 0.205 0.000 1.123 240 E HN 0.719 nan 8.360 nan 0.000 0.522 241 N N -0.803 117.966 118.700 0.115 0.000 3.038 241 N HA 0.073 4.813 4.740 0.000 0.000 0.307 241 N C 0.450 176.001 175.510 0.068 0.000 1.441 241 N CA -0.643 52.477 53.050 0.117 0.000 0.772 241 N CB 0.431 38.999 38.487 0.135 0.000 1.651 241 N HN -0.178 nan 8.380 nan 0.000 0.593 242 H N -0.806 118.263 119.070 -0.002 0.000 2.321 242 H HA 0.025 4.581 4.556 0.000 0.000 0.300 242 H C 1.487 176.793 175.328 -0.036 0.000 1.087 242 H CA 2.139 58.179 56.048 -0.013 0.000 1.319 242 H CB 0.272 30.030 29.762 -0.006 0.000 1.379 242 H HN 0.609 nan 8.280 nan 0.000 0.501 243 Q N -0.833 119.012 119.800 0.076 0.000 2.084 243 Q HA -0.111 4.229 4.340 0.000 0.000 0.202 243 Q C 2.511 178.470 176.000 -0.068 0.000 0.978 243 Q CA 1.099 56.900 55.803 -0.004 0.000 0.844 243 Q CB -0.189 28.520 28.738 -0.048 0.000 0.898 243 Q HN 0.655 nan 8.270 nan 0.000 0.426 244 G N -0.113 108.632 108.800 -0.090 0.000 2.418 244 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 244 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 244 G C 1.456 176.310 174.900 -0.076 0.000 1.158 244 G CA 0.902 45.951 45.100 -0.084 0.000 0.771 244 G HN 0.229 nan 8.290 nan 0.000 0.545 245 V N 0.726 120.584 119.914 -0.093 0.000 2.343 245 V HA -0.243 3.877 4.120 0.000 0.000 0.247 245 V C 2.770 178.794 176.094 -0.117 0.000 1.051 245 V CA 2.244 64.480 62.300 -0.108 0.000 1.036 245 V CB -0.477 31.258 31.823 -0.146 0.000 0.654 245 V HN 0.533 nan 8.190 nan 0.000 0.451 246 Q N 0.306 120.019 119.800 -0.146 0.000 2.124 246 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 246 Q C 1.258 177.220 176.000 -0.064 0.000 0.977 246 Q CA 1.576 57.312 55.803 -0.111 0.000 0.850 246 Q CB -0.068 28.613 28.738 -0.095 0.000 0.901 246 Q HN 0.598 nan 8.270 nan 0.000 0.429 247 N N 0.767 119.432 118.700 -0.058 0.000 2.295 247 N HA 0.018 4.758 4.740 0.000 0.000 0.221 247 N C 1.036 176.522 175.510 -0.040 0.000 1.129 247 N CA 0.008 53.033 53.050 -0.043 0.000 0.836 247 N CB 0.344 38.807 38.487 -0.040 0.000 1.040 247 N HN 0.273 nan 8.380 nan 0.000 0.494 248 I N 1.263 121.807 120.570 -0.043 0.000 2.226 248 I HA -0.231 3.939 4.170 0.000 0.000 0.245 248 I C 1.401 177.501 176.117 -0.028 0.000 1.100 248 I CA 1.611 62.889 61.300 -0.036 0.000 1.374 248 I CB 0.047 38.025 38.000 -0.038 0.000 1.057 248 I HN 0.011 nan 8.210 nan 0.000 0.413 249 D N -0.084 120.300 120.400 -0.027 0.000 2.097 249 D HA -0.167 4.473 4.640 0.000 0.000 0.195 249 D C 2.450 178.738 176.300 -0.021 0.000 0.989 249 D CA 1.841 55.827 54.000 -0.022 0.000 0.827 249 D CB -0.440 40.347 40.800 -0.022 0.000 0.966 249 D HN 0.515 nan 8.370 nan 0.000 0.456 250 S N 0.566 116.253 115.700 -0.022 0.000 2.382 250 S HA -0.108 4.362 4.470 0.000 0.000 0.228 250 S C 2.296 176.885 174.600 -0.019 0.000 1.027 250 S CA 0.527 58.715 58.200 -0.020 0.000 0.991 250 S CB -0.661 62.527 63.200 -0.020 0.000 0.823 250 S HN 0.232 nan 8.310 nan 0.000 0.469 251 I N 1.321 121.878 120.570 -0.021 0.000 2.226 251 I HA -0.107 4.063 4.170 0.000 0.000 0.245 251 I C 2.455 178.564 176.117 -0.014 0.000 1.100 251 I CA 1.261 62.549 61.300 -0.019 0.000 1.374 251 I CB -0.368 37.617 38.000 -0.025 0.000 1.057 251 I HN 0.278 nan 8.210 nan 0.000 0.413 252 I N 0.238 120.799 120.570 -0.015 0.000 2.226 252 I HA -0.258 3.912 4.170 0.000 0.000 0.245 252 I C 2.640 178.752 176.117 -0.009 0.000 1.100 252 I CA 1.115 62.408 61.300 -0.011 0.000 1.374 252 I CB -0.317 37.676 38.000 -0.013 0.000 1.057 252 I HN 0.244 nan 8.210 nan 0.000 0.413 253 E N 0.745 120.938 120.200 -0.011 0.000 2.038 253 E HA -0.237 4.113 4.350 0.000 0.000 0.195 253 E C 2.081 178.677 176.600 -0.007 0.000 1.000 253 E CA 1.380 57.773 56.400 -0.011 0.000 0.803 253 E CB -0.141 29.551 29.700 -0.014 0.000 0.750 253 E HN 0.363 nan 8.360 nan 0.000 0.448 254 E N 0.851 121.047 120.200 -0.007 0.000 2.106 254 E HA -0.068 4.282 4.350 0.000 0.000 0.192 254 E C 1.334 177.935 176.600 0.002 0.000 0.984 254 E CA 0.427 56.826 56.400 -0.003 0.000 0.806 254 E CB -0.448 29.250 29.700 -0.005 0.000 0.750 254 E HN 0.200 nan 8.360 nan 0.000 0.458 255 S N 0.478 116.179 115.700 0.003 0.000 2.634 255 S HA 0.097 4.567 4.470 0.000 0.000 0.261 255 S C 0.612 175.220 174.600 0.013 0.000 1.271 255 S CA -0.472 57.734 58.200 0.010 0.000 0.985 255 S CB 1.070 64.275 63.200 0.009 0.000 0.968 255 S HN -0.089 nan 8.310 nan 0.000 0.568 256 D N 0.221 120.634 120.400 0.022 0.000 2.369 256 D HA 0.329 4.969 4.640 0.000 0.000 0.211 256 D C 0.758 177.074 176.300 0.027 0.000 1.077 256 D CA 0.680 54.694 54.000 0.025 0.000 0.842 256 D CB 0.593 41.412 40.800 0.032 0.000 0.947 256 D HN 0.784 nan 8.370 nan 0.000 0.509 257 G N 0.262 109.076 108.800 0.023 0.000 2.316 257 G HA2 0.346 4.306 3.960 0.000 0.000 0.296 257 G HA3 0.346 4.306 3.960 0.000 0.000 0.296 257 G C -1.949 172.952 174.900 0.002 0.000 1.399 257 G CA -0.686 44.423 45.100 0.015 0.000 0.833 257 G HN -0.071 nan 8.290 nan 0.000 0.565 258 I N 0.558 121.117 120.570 -0.018 0.000 2.647 258 I HA 0.559 4.729 4.170 0.000 0.000 0.295 258 I C -0.266 175.805 176.117 -0.077 0.000 1.078 258 I CA -0.752 60.526 61.300 -0.036 0.000 1.048 258 I CB 2.005 39.989 38.000 -0.026 0.000 1.239 258 I HN 0.605 nan 8.210 nan 0.000 0.421 259 M N 5.213 124.752 119.600 -0.101 0.000 2.294 259 M HA 0.421 4.901 4.480 0.000 0.000 0.335 259 M C -1.189 175.067 176.300 -0.075 0.000 1.079 259 M CA -0.790 54.429 55.300 -0.136 0.000 0.982 259 M CB 1.765 34.220 32.600 -0.242 0.000 1.651 259 M HN 0.244 nan 8.290 nan 0.000 0.437 260 V N 4.890 124.769 119.914 -0.059 0.000 2.313 260 V HA 0.252 4.372 4.120 0.000 0.000 0.252 260 V C 0.529 176.609 176.094 -0.023 0.000 1.112 260 V CA -0.465 61.817 62.300 -0.030 0.000 0.984 260 V CB 0.011 31.823 31.823 -0.019 0.000 1.157 260 V HN 0.871 nan 8.190 nan 0.000 0.493 261 A N 5.442 128.256 122.820 -0.011 0.000 2.922 261 A HA 0.332 4.652 4.320 0.000 0.000 0.298 261 A C 1.475 179.073 177.584 0.023 0.000 1.588 261 A CA -0.329 51.710 52.037 0.004 0.000 1.288 261 A CB -0.306 18.707 19.000 0.023 0.000 1.130 261 A HN 0.837 nan 8.150 nan 0.000 0.557 262 R N 1.552 122.063 120.500 0.017 0.000 2.092 262 R HA -0.115 4.225 4.340 0.000 0.000 0.231 262 R C 2.298 178.619 176.300 0.034 0.000 1.119 262 R CA 1.439 57.554 56.100 0.024 0.000 0.970 262 R CB -0.095 30.215 30.300 0.017 0.000 0.864 262 R HN 0.690 nan 8.270 nan 0.000 0.440 263 G N 1.351 110.173 108.800 0.036 0.000 2.433 263 G HA2 -0.262 3.698 3.960 0.000 0.000 0.216 263 G HA3 -0.262 3.698 3.960 0.000 0.000 0.216 263 G C 0.974 175.904 174.900 0.051 0.000 1.186 263 G CA 0.953 46.078 45.100 0.042 0.000 0.779 263 G HN 0.218 nan 8.290 nan 0.000 0.543 264 D N 0.240 120.674 120.400 0.056 0.000 2.117 264 D HA -0.060 4.580 4.640 0.000 0.000 0.197 264 D C 2.478 178.830 176.300 0.087 0.000 0.987 264 D CA 0.352 54.393 54.000 0.068 0.000 0.829 264 D CB -0.091 40.751 40.800 0.069 0.000 0.961 264 D HN 0.202 nan 8.370 nan 0.000 0.460 265 L N 0.952 122.222 121.223 0.079 0.000 2.083 265 L HA -0.111 4.229 4.340 0.000 0.000 0.209 265 L C 2.416 179.330 176.870 0.074 0.000 1.083 265 L CA 1.400 56.286 54.840 0.077 0.000 0.752 265 L CB -0.545 41.546 42.059 0.053 0.000 0.899 265 L HN 0.048 nan 8.230 nan 0.000 0.433 266 G N -0.868 107.970 108.800 0.063 0.000 2.422 266 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 266 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 266 G C 1.489 176.435 174.900 0.077 0.000 1.146 266 G CA 1.019 46.155 45.100 0.059 0.000 0.769 266 G HN 0.337 nan 8.290 nan 0.000 0.547 267 V N 0.619 120.592 119.914 0.097 0.000 2.323 267 V HA -0.084 4.036 4.120 0.000 0.000 0.244 267 V C 2.639 178.838 176.094 0.175 0.000 1.041 267 V CA 1.713 64.103 62.300 0.150 0.000 1.025 267 V CB -0.504 31.415 31.823 0.160 0.000 0.656 267 V HN 0.255 nan 8.190 nan 0.000 0.451 268 E N -0.075 120.205 120.200 0.133 0.000 2.110 268 E HA -0.008 4.342 4.350 0.000 0.000 0.193 268 E C 0.444 177.115 176.600 0.118 0.000 0.988 268 E CA 0.953 57.423 56.400 0.118 0.000 0.804 268 E CB 0.093 29.877 29.700 0.140 0.000 0.745 268 E HN 0.471 nan 8.360 nan 0.000 0.458 269 I N 0.487 121.127 120.570 0.115 0.000 2.689 269 I HA 0.205 4.375 4.170 0.000 0.000 0.299 269 I C -2.508 173.664 176.117 0.092 0.000 1.059 269 I CA -2.826 58.542 61.300 0.112 0.000 1.055 269 I CB 2.253 40.309 38.000 0.093 0.000 1.243 269 I HN -0.267 nan 8.210 nan 0.000 0.425 270 P HA 0.147 nan 4.420 nan 0.000 0.271 270 P C -0.099 177.230 177.300 0.048 0.000 1.216 270 P CA -0.173 62.964 63.100 0.063 0.000 0.776 270 P CB 0.885 32.617 31.700 0.053 0.000 0.881 271 A N 3.950 126.793 122.820 0.038 0.000 1.902 271 A HA -0.191 4.129 4.320 0.000 0.000 0.217 271 A C 1.837 179.435 177.584 0.023 0.000 1.181 271 A CA 1.464 53.519 52.037 0.030 0.000 0.623 271 A CB -1.066 17.947 19.000 0.022 0.000 0.818 271 A HN 0.667 nan 8.150 nan 0.000 0.443 272 E N 0.465 120.677 120.200 0.020 0.000 2.333 272 E HA -0.210 4.140 4.350 0.000 0.000 0.198 272 E C 1.531 178.141 176.600 0.017 0.000 1.007 272 E CA 1.515 57.925 56.400 0.016 0.000 0.845 272 E CB -0.267 29.440 29.700 0.013 0.000 0.766 272 E HN 0.612 nan 8.360 nan 0.000 0.507 273 K N 0.452 120.865 120.400 0.022 0.000 2.243 273 K HA 0.051 4.371 4.320 0.000 0.000 0.201 273 K C 2.095 178.704 176.600 0.015 0.000 1.051 273 K CA 0.587 56.886 56.287 0.019 0.000 0.970 273 K CB 0.232 32.747 32.500 0.026 0.000 0.755 273 K HN -0.057 nan 8.250 nan 0.000 0.465 274 V N 0.803 120.728 119.914 0.019 0.000 2.453 274 V HA -0.259 3.861 4.120 0.000 0.000 0.252 274 V C 2.055 178.156 176.094 0.012 0.000 1.068 274 V CA 1.508 63.818 62.300 0.017 0.000 1.070 274 V CB -0.431 31.405 31.823 0.021 0.000 0.664 274 V HN 0.093 nan 8.190 nan 0.000 0.461 275 V N -0.300 119.621 119.914 0.013 0.000 2.295 275 V HA -0.222 3.898 4.120 0.000 0.000 0.246 275 V C 2.402 178.501 176.094 0.008 0.000 1.049 275 V CA 1.973 64.281 62.300 0.012 0.000 1.024 275 V CB -0.498 31.333 31.823 0.013 0.000 0.648 275 V HN 0.436 nan 8.190 nan 0.000 0.447 276 V N 0.444 120.360 119.914 0.005 0.000 2.343 276 V HA -0.241 3.879 4.120 0.000 0.000 0.247 276 V C 2.723 178.814 176.094 -0.005 0.000 1.051 276 V CA 1.958 64.257 62.300 -0.001 0.000 1.036 276 V CB -1.234 30.587 31.823 -0.003 0.000 0.654 276 V HN 0.551 nan 8.190 nan 0.000 0.451 277 A N -0.794 122.022 122.820 -0.006 0.000 1.933 277 A HA -0.309 4.011 4.320 0.000 0.000 0.218 277 A C 2.264 179.845 177.584 -0.006 0.000 1.175 277 A CA 2.135 54.165 52.037 -0.012 0.000 0.628 277 A CB -0.529 18.463 19.000 -0.013 0.000 0.814 277 A HN 0.599 nan 8.150 nan 0.000 0.444 278 Q N -0.272 119.529 119.800 0.001 0.000 2.050 278 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 278 Q C 2.025 178.031 176.000 0.009 0.000 0.980 278 Q CA 1.925 57.732 55.803 0.006 0.000 0.840 278 Q CB -0.120 28.625 28.738 0.011 0.000 0.898 278 Q HN 0.684 nan 8.270 nan 0.000 0.424 279 K N -0.014 120.391 120.400 0.009 0.000 2.026 279 K HA -0.138 4.182 4.320 0.000 0.000 0.208 279 K C 2.059 178.660 176.600 0.001 0.000 1.048 279 K CA 1.467 57.759 56.287 0.008 0.000 0.929 279 K CB -0.122 32.380 32.500 0.002 0.000 0.713 279 K HN 0.245 nan 8.250 nan 0.000 0.439 280 I N 0.653 121.220 120.570 -0.005 0.000 2.179 280 I HA -0.276 3.894 4.170 0.000 0.000 0.242 280 I C 1.944 178.057 176.117 -0.007 0.000 1.088 280 I CA 0.936 62.230 61.300 -0.010 0.000 1.357 280 I CB -0.148 37.842 38.000 -0.017 0.000 1.051 280 I HN 0.038 nan 8.210 nan 0.000 0.409 281 L N 0.147 121.366 121.223 -0.007 0.000 2.093 281 L HA -0.157 4.183 4.340 0.000 0.000 0.208 281 L C 2.314 179.186 176.870 0.002 0.000 1.085 281 L CA 1.760 56.596 54.840 -0.007 0.000 0.755 281 L CB -0.578 41.474 42.059 -0.012 0.000 0.904 281 L HN 0.174 nan 8.230 nan 0.000 0.435 282 I N -1.598 118.979 120.570 0.012 0.000 2.252 282 I HA -0.290 3.880 4.170 0.000 0.000 0.245 282 I C 2.414 178.556 176.117 0.043 0.000 1.102 282 I CA 1.093 62.410 61.300 0.029 0.000 1.385 282 I CB -0.287 37.739 38.000 0.044 0.000 1.064 282 I HN 0.177 nan 8.210 nan 0.000 0.414 283 S N 0.524 116.244 115.700 0.034 0.000 2.368 283 S HA -0.172 4.298 4.470 0.000 0.000 0.225 283 S C 1.963 176.577 174.600 0.023 0.000 1.030 283 S CA 1.275 59.496 58.200 0.035 0.000 0.999 283 S CB -0.137 63.068 63.200 0.007 0.000 0.844 283 S HN 0.346 nan 8.310 nan 0.000 0.459 284 K N 0.215 120.619 120.400 0.008 0.000 2.097 284 K HA -0.051 4.269 4.320 0.000 0.000 0.206 284 K C 2.303 178.904 176.600 0.001 0.000 1.049 284 K CA 1.230 57.517 56.287 0.000 0.000 0.933 284 K CB -0.313 32.183 32.500 -0.007 0.000 0.717 284 K HN 0.354 nan 8.250 nan 0.000 0.442 285 C N 0.875 120.178 119.300 0.005 0.000 2.446 285 C HA -0.068 4.392 4.460 0.000 0.000 0.277 285 C C 2.181 177.172 174.990 0.002 0.000 1.275 285 C CA 0.779 59.798 59.018 0.002 0.000 1.727 285 C CB -1.207 26.534 27.740 0.002 0.000 2.010 285 C HN 0.544 nan 8.230 nan 0.000 0.486 286 N N 0.519 119.232 118.700 0.021 0.000 2.120 286 N HA -0.126 4.614 4.740 0.000 0.000 0.188 286 N C 1.573 177.076 175.510 -0.013 0.000 1.024 286 N CA 1.203 54.266 53.050 0.022 0.000 0.852 286 N CB -0.128 38.431 38.487 0.120 0.000 1.003 286 N HN 0.280 nan 8.380 nan 0.000 0.424 287 V N 1.272 121.186 119.914 0.001 0.000 2.358 287 V HA -0.167 3.953 4.120 0.000 0.000 0.246 287 V C 2.176 178.253 176.094 -0.029 0.000 1.047 287 V CA 1.783 64.072 62.300 -0.018 0.000 1.035 287 V CB -0.679 31.142 31.823 -0.003 0.000 0.658 287 V HN 0.361 nan 8.190 nan 0.000 0.452 288 A N -0.414 122.394 122.820 -0.018 0.000 2.168 288 A HA 0.279 4.599 4.320 0.000 0.000 0.215 288 A C 1.926 179.498 177.584 -0.020 0.000 1.152 288 A CA 1.010 53.038 52.037 -0.015 0.000 0.716 288 A CB -0.770 18.225 19.000 -0.009 0.000 0.794 288 A HN 1.286 nan 8.150 nan 0.000 0.465 289 G N -0.470 108.306 108.800 -0.040 0.000 2.273 289 G HA2 -0.263 3.697 3.960 0.000 0.000 0.280 289 G HA3 -0.263 3.697 3.960 0.000 0.000 0.280 289 G C -0.045 174.846 174.900 -0.016 0.000 1.047 289 G CA 0.783 45.858 45.100 -0.041 0.000 0.869 289 G HN 0.626 nan 8.290 nan 0.000 0.502 290 K N 0.328 120.721 120.400 -0.012 0.000 2.375 290 K HA 0.524 4.844 4.320 0.000 0.000 0.249 290 K C -2.561 174.039 176.600 -0.001 0.000 0.942 290 K CA -2.252 54.034 56.287 -0.001 0.000 0.806 290 K CB 2.750 35.251 32.500 0.002 0.000 1.227 290 K HN -0.034 nan 8.250 nan 0.000 0.430 291 P HA 0.012 nan 4.420 nan 0.000 0.268 291 P C -0.912 176.387 177.300 -0.001 0.000 1.204 291 P CA -0.257 62.847 63.100 0.007 0.000 0.768 291 P CB 0.866 32.580 31.700 0.023 0.000 0.842 292 V N 4.978 124.889 119.914 -0.006 0.000 2.709 292 V HA 0.512 4.632 4.120 0.000 0.000 0.308 292 V C -0.717 175.362 176.094 -0.026 0.000 1.062 292 V CA -0.957 61.333 62.300 -0.017 0.000 0.901 292 V CB 1.577 33.397 31.823 -0.005 0.000 1.003 292 V HN 0.295 nan 8.190 nan 0.000 0.425 293 I N 6.190 126.727 120.570 -0.056 0.000 2.433 293 I HA 0.461 4.631 4.170 0.000 0.000 0.292 293 I C -0.322 175.759 176.117 -0.061 0.000 1.001 293 I CA -0.389 60.868 61.300 -0.071 0.000 1.119 293 I CB 1.714 39.627 38.000 -0.147 0.000 1.289 293 I HN 0.622 nan 8.210 nan 0.000 0.438 294 C N 6.318 125.596 119.300 -0.037 0.000 2.285 294 C HA 0.865 5.325 4.460 0.000 0.000 0.335 294 C C 0.394 175.368 174.990 -0.027 0.000 1.267 294 C CA -0.122 58.880 59.018 -0.026 0.000 1.762 294 C CB -0.643 27.091 27.740 -0.010 0.000 2.365 294 C HN 0.859 nan 8.230 nan 0.000 0.527 295 A N 4.843 127.648 122.820 -0.026 0.000 2.401 295 A HA 0.922 5.242 4.320 0.000 0.000 0.310 295 A C -0.169 177.414 177.584 -0.001 0.000 1.075 295 A CA -0.136 51.889 52.037 -0.018 0.000 0.746 295 A CB 1.037 20.016 19.000 -0.036 0.000 1.277 295 A HN 1.336 nan 8.150 nan 0.000 0.425 296 T N 2.128 116.687 114.554 0.007 0.000 0.545 296 T HA -0.040 4.310 4.350 0.000 0.000 0.773 296 T C -0.252 174.455 174.700 0.012 0.000 0.992 296 T CA 0.222 62.332 62.100 0.016 0.000 4.074 296 T CB -0.589 68.292 68.868 0.023 0.000 2.301 296 T HN 1.719 nan 8.240 nan 0.000 0.398 297 Q N -0.034 119.773 119.800 0.012 0.000 2.480 297 Q HA -0.246 4.094 4.340 0.000 0.000 0.265 297 Q C 1.239 177.239 176.000 0.001 0.000 1.072 297 Q CA 1.833 57.641 55.803 0.008 0.000 1.018 297 Q CB -1.991 26.757 28.738 0.016 0.000 1.433 297 Q HN 0.901 nan 8.270 nan 0.000 0.513 298 M N -0.709 118.889 119.600 -0.003 0.000 2.156 298 M HA -0.043 4.437 4.480 0.000 0.000 0.264 298 M C 1.203 177.492 176.300 -0.018 0.000 1.067 298 M CA 1.373 56.668 55.300 -0.007 0.000 1.131 298 M CB 0.246 32.843 32.600 -0.005 0.000 1.368 298 M HN 0.181 nan 8.290 nan 0.000 0.416 299 L N -0.245 120.962 121.223 -0.027 0.000 2.913 299 L HA 0.164 4.504 4.340 0.000 0.000 0.283 299 L C 1.011 177.843 176.870 -0.064 0.000 1.336 299 L CA -0.307 54.503 54.840 -0.050 0.000 0.815 299 L CB 0.481 42.508 42.059 -0.053 0.000 1.188 299 L HN 0.092 nan 8.230 nan 0.000 0.551 300 E N 0.943 121.116 120.200 -0.045 0.000 2.118 300 E HA -0.229 4.122 4.350 0.000 0.000 0.195 300 E C 2.088 178.636 176.600 -0.087 0.000 0.992 300 E CA 2.003 58.373 56.400 -0.050 0.000 0.804 300 E CB 0.277 29.982 29.700 0.008 0.000 0.741 300 E HN 0.538 nan 8.360 nan 0.000 0.458 301 S N -0.543 115.144 115.700 -0.021 0.000 2.474 301 S HA -0.083 4.387 4.470 0.000 0.000 0.235 301 S C 1.822 176.397 174.600 -0.042 0.000 0.997 301 S CA 0.812 59.047 58.200 0.059 0.000 0.949 301 S CB -0.178 63.064 63.200 0.071 0.000 0.766 301 S HN 0.285 nan 8.310 nan 0.000 0.517 302 M N 1.474 120.998 119.600 -0.127 0.000 2.618 302 M HA 0.050 4.530 4.480 0.000 0.000 0.240 302 M C 1.386 177.611 176.300 -0.126 0.000 1.123 302 M CA 0.519 55.752 55.300 -0.111 0.000 1.060 302 M CB -0.478 32.047 32.600 -0.124 0.000 1.535 302 M HN 0.381 nan 8.290 nan 0.000 0.507 303 T N -0.270 114.039 114.554 -0.407 0.000 2.833 303 T HA -0.142 4.208 4.350 0.000 0.000 0.269 303 T C 0.842 175.215 174.700 -0.545 0.000 1.054 303 T CA 1.411 63.140 62.100 -0.619 0.000 1.135 303 T CB -0.162 68.070 68.868 -1.060 0.000 0.869 303 T HN 0.520 nan 8.240 nan 0.000 0.466 304 Y N 0.041 120.415 120.300 0.123 0.000 2.432 304 Y HA 0.448 4.998 4.550 -0.000 0.000 0.252 304 Y C 0.624 176.687 175.900 0.272 0.000 1.097 304 Y CA -1.218 56.973 58.100 0.151 0.000 1.250 304 Y CB -0.113 38.390 38.460 0.072 0.000 1.245 304 Y HN 0.082 nan 8.280 nan 0.000 0.522 305 N N 2.612 121.480 118.700 0.280 0.000 2.292 305 N HA 0.217 4.957 4.740 0.000 0.000 0.303 305 N C -2.261 173.039 175.510 -0.350 0.000 1.140 305 N CA -2.043 51.055 53.050 0.079 0.000 0.788 305 N CB 2.099 40.605 38.487 0.031 0.000 1.361 305 N HN -0.247 nan 8.380 nan 0.000 0.489 306 P HA -0.069 nan 4.420 nan 0.000 0.221 306 P C -0.247 176.821 177.300 -0.387 0.000 1.150 306 P CA 1.257 63.860 63.100 -0.827 0.000 0.800 306 P CB 0.560 31.938 31.700 -0.536 0.000 0.787 307 R N -0.217 120.111 120.500 -0.286 0.000 2.744 307 R HA 0.485 4.825 4.340 0.000 0.000 0.279 307 R C -2.540 173.574 176.300 -0.311 0.000 0.977 307 R CA -2.208 53.709 56.100 -0.304 0.000 0.906 307 R CB 2.059 32.270 30.300 -0.149 0.000 1.197 307 R HN -0.020 nan 8.270 nan 0.000 0.463 308 P HA 0.077 nan 4.420 nan 0.000 0.278 308 P C -0.496 176.704 177.300 -0.166 0.000 1.258 308 P CA -0.453 62.468 63.100 -0.299 0.000 0.811 308 P CB 0.916 32.378 31.700 -0.397 0.000 1.063 309 T N -0.505 113.990 114.554 -0.100 0.000 2.813 309 T HA 0.155 4.505 4.350 0.000 0.000 0.297 309 T C 1.505 176.178 174.700 -0.044 0.000 1.036 309 T CA -0.532 61.535 62.100 -0.055 0.000 1.044 309 T CB 0.434 69.285 68.868 -0.028 0.000 0.993 309 T HN 0.185 nan 8.240 nan 0.000 0.535 310 R N 1.502 121.988 120.500 -0.023 0.000 2.081 310 R HA -0.004 4.336 4.340 0.000 0.000 0.235 310 R C 2.722 179.020 176.300 -0.004 0.000 1.131 310 R CA 1.590 57.685 56.100 -0.009 0.000 0.960 310 R CB -1.854 28.446 30.300 -0.001 0.000 0.856 310 R HN 0.867 nan 8.270 nan 0.000 0.436 311 A N 1.338 124.155 122.820 -0.005 0.000 1.933 311 A HA -0.177 4.143 4.320 0.000 0.000 0.218 311 A C 2.078 179.660 177.584 -0.004 0.000 1.175 311 A CA 1.489 53.526 52.037 -0.000 0.000 0.628 311 A CB -0.319 18.681 19.000 0.000 0.000 0.814 311 A HN 0.380 nan 8.150 nan 0.000 0.444 312 E N -0.542 119.647 120.200 -0.017 0.000 2.047 312 E HA -0.110 4.240 4.350 0.000 0.000 0.191 312 E C 1.985 178.573 176.600 -0.021 0.000 0.987 312 E CA 1.246 57.632 56.400 -0.025 0.000 0.799 312 E CB -0.235 29.436 29.700 -0.047 0.000 0.752 312 E HN 0.365 nan 8.360 nan 0.000 0.449 313 V N 0.911 120.814 119.914 -0.020 0.000 2.343 313 V HA -0.280 3.840 4.120 0.000 0.000 0.247 313 V C 2.458 178.555 176.094 0.005 0.000 1.051 313 V CA 1.971 64.272 62.300 0.002 0.000 1.036 313 V CB -0.530 31.306 31.823 0.022 0.000 0.654 313 V HN 0.322 nan 8.190 nan 0.000 0.451 314 S N -0.078 115.630 115.700 0.012 0.000 2.383 314 S HA -0.288 4.182 4.470 0.000 0.000 0.229 314 S C 1.867 176.476 174.600 0.014 0.000 1.030 314 S CA 2.183 60.398 58.200 0.025 0.000 1.002 314 S CB -0.492 62.728 63.200 0.035 0.000 0.829 314 S HN 0.698 nan 8.310 nan 0.000 0.467 315 D N 0.383 120.786 120.400 0.005 0.000 2.097 315 D HA -0.084 4.556 4.640 0.000 0.000 0.195 315 D C 1.901 178.189 176.300 -0.021 0.000 0.989 315 D CA 1.517 55.517 54.000 -0.000 0.000 0.827 315 D CB -0.330 40.469 40.800 -0.000 0.000 0.966 315 D HN 0.330 nan 8.370 nan 0.000 0.456 316 V N 0.740 120.636 119.914 -0.029 0.000 2.343 316 V HA -0.199 3.921 4.120 0.000 0.000 0.247 316 V C 2.575 178.603 176.094 -0.110 0.000 1.051 316 V CA 1.729 64.001 62.300 -0.047 0.000 1.036 316 V CB -0.993 30.814 31.823 -0.026 0.000 0.654 316 V HN 0.323 nan 8.190 nan 0.000 0.451 317 A N 0.545 123.277 122.820 -0.147 0.000 1.877 317 A HA -0.221 4.099 4.320 0.000 0.000 0.216 317 A C 2.101 179.373 177.584 -0.519 0.000 1.186 317 A CA 1.964 53.791 52.037 -0.348 0.000 0.620 317 A CB -0.675 18.173 19.000 -0.254 0.000 0.822 317 A HN 0.590 nan 8.150 nan 0.000 0.443 318 N N 0.424 119.033 118.700 -0.152 0.000 2.223 318 N HA -0.114 4.626 4.740 0.000 0.000 0.185 318 N C 1.879 177.407 175.510 0.030 0.000 1.016 318 N CA 1.361 54.447 53.050 0.061 0.000 0.863 318 N CB -0.443 38.124 38.487 0.134 0.000 0.983 318 N HN 0.494 nan 8.380 nan 0.000 0.429 319 A N 0.925 123.728 122.820 -0.028 0.000 1.933 319 A HA -0.077 4.243 4.320 0.000 0.000 0.218 319 A C 2.526 180.110 177.584 -0.001 0.000 1.175 319 A CA 1.181 53.215 52.037 -0.004 0.000 0.628 319 A CB -0.668 18.323 19.000 -0.015 0.000 0.814 319 A HN 0.102 nan 8.150 nan 0.000 0.444 320 V N -0.971 118.893 119.914 -0.082 0.000 2.343 320 V HA -0.223 3.897 4.120 0.000 0.000 0.247 320 V C 2.311 178.454 176.094 0.082 0.000 1.051 320 V CA 1.906 64.170 62.300 -0.061 0.000 1.036 320 V CB -1.065 30.646 31.823 -0.186 0.000 0.654 320 V HN 0.528 nan 8.190 nan 0.000 0.451 321 F N 0.908 120.910 119.950 0.085 0.000 2.171 321 F HA -0.114 4.413 4.527 0.000 0.000 0.300 321 F C 2.233 178.078 175.800 0.075 0.000 1.090 321 F CA 1.063 59.113 58.000 0.084 0.000 1.293 321 F CB -1.396 37.631 39.000 0.046 0.000 1.013 321 F HN 0.254 nan 8.300 nan 0.000 0.486 322 N N -0.719 118.122 118.700 0.234 0.000 2.289 322 N HA -0.033 4.707 4.740 0.000 0.000 0.184 322 N C 1.450 177.070 175.510 0.183 0.000 1.016 322 N CA 0.810 53.946 53.050 0.144 0.000 0.872 322 N CB -0.165 38.379 38.487 0.096 0.000 0.973 322 N HN 0.396 nan 8.380 nan 0.000 0.433 323 G N -0.148 108.810 108.800 0.264 0.000 2.154 323 G HA2 -0.173 3.787 3.960 0.000 0.000 0.186 323 G HA3 -0.173 3.787 3.960 0.000 0.000 0.186 323 G C -0.002 174.993 174.900 0.158 0.000 1.000 323 G CA -0.068 45.244 45.100 0.353 0.000 0.664 323 G HN 0.475 nan 8.290 nan 0.000 0.513 324 A N 0.060 122.936 122.820 0.095 0.000 2.477 324 A HA 0.563 4.883 4.320 0.000 0.000 0.246 324 A C 1.086 178.681 177.584 0.019 0.000 1.078 324 A CA 1.046 53.108 52.037 0.042 0.000 0.770 324 A CB 0.218 19.232 19.000 0.024 0.000 1.011 324 A HN 0.293 nan 8.150 nan 0.000 0.494 325 D N 0.349 120.753 120.400 0.008 0.000 2.117 325 D HA -0.021 4.619 4.640 0.000 0.000 0.197 325 D C 0.130 176.436 176.300 0.010 0.000 0.987 325 D CA 1.621 55.624 54.000 0.004 0.000 0.829 325 D CB -0.007 40.796 40.800 0.005 0.000 0.961 325 D HN 0.552 nan 8.370 nan 0.000 0.460 326 C N -0.042 119.262 119.300 0.006 0.000 2.712 326 C HA 0.689 5.149 4.460 0.000 0.000 0.308 326 C C -0.193 174.797 174.990 -0.000 0.000 1.201 326 C CA -1.223 57.801 59.018 0.009 0.000 1.554 326 C CB 1.480 29.229 27.740 0.016 0.000 2.117 326 C HN 0.128 nan 8.230 nan 0.000 0.480 327 V N 0.686 120.604 119.914 0.006 0.000 2.919 327 V HA 0.834 4.954 4.120 0.000 0.000 0.316 327 V C -0.575 175.528 176.094 0.014 0.000 1.077 327 V CA -0.690 61.611 62.300 0.002 0.000 0.977 327 V CB 1.774 33.596 31.823 -0.001 0.000 1.039 327 V HN 1.006 nan 8.190 nan 0.000 0.441 328 M N 2.861 122.468 119.600 0.012 0.000 2.518 328 M HA 0.743 5.223 4.480 0.000 0.000 0.300 328 M C -2.122 174.196 176.300 0.030 0.000 1.175 328 M CA -0.627 54.689 55.300 0.027 0.000 0.890 328 M CB 2.248 34.855 32.600 0.013 0.000 1.710 328 M HN 0.744 nan 8.290 nan 0.000 0.453 329 L N 2.445 123.695 121.223 0.046 0.000 2.362 329 L HA 0.550 4.890 4.340 0.000 0.000 0.275 329 L C -0.197 176.703 176.870 0.049 0.000 0.998 329 L CA -0.283 54.580 54.840 0.038 0.000 0.820 329 L CB 2.184 44.265 42.059 0.037 0.000 1.270 329 L HN 0.852 nan 8.230 nan 0.000 0.415 330 S N 1.064 116.785 115.700 0.035 0.000 3.026 330 S HA 0.152 4.622 4.470 0.000 0.000 0.169 330 S C 1.571 176.185 174.600 0.023 0.000 0.680 330 S CA 0.471 58.698 58.200 0.044 0.000 0.826 330 S CB -0.093 63.135 63.200 0.046 0.000 0.779 330 S HN 0.866 nan 8.310 nan 0.000 0.664 331 G N 1.243 110.042 108.800 -0.000 0.000 2.422 331 G HA2 -0.139 3.821 3.960 0.000 0.000 0.218 331 G HA3 -0.139 3.821 3.960 0.000 0.000 0.218 331 G C 1.038 175.906 174.900 -0.054 0.000 1.140 331 G CA 0.878 45.961 45.100 -0.029 0.000 0.775 331 G HN 0.498 nan 8.290 nan 0.000 0.545 332 E N 0.247 120.412 120.200 -0.059 0.000 2.160 332 E HA -0.096 4.254 4.350 0.000 0.000 0.195 332 E C 2.715 179.298 176.600 -0.028 0.000 0.991 332 E CA 1.752 58.109 56.400 -0.072 0.000 0.810 332 E CB -0.229 29.439 29.700 -0.053 0.000 0.742 332 E HN 0.604 nan 8.360 nan 0.000 0.466 333 T N -2.846 111.708 114.554 -0.001 0.000 3.023 333 T HA 0.357 4.707 4.350 0.000 0.000 0.249 333 T C 1.973 176.685 174.700 0.020 0.000 1.050 333 T CA 0.266 62.377 62.100 0.018 0.000 1.088 333 T CB 0.120 69.011 68.868 0.039 0.000 0.946 333 T HN 0.130 nan 8.240 nan 0.000 0.480 334 A N 3.319 126.149 122.820 0.017 0.000 1.873 334 A HA 0.043 4.363 4.320 0.000 0.000 0.215 334 A C 2.187 179.769 177.584 -0.004 0.000 1.186 334 A CA 1.548 53.596 52.037 0.018 0.000 0.616 334 A CB -0.341 18.663 19.000 0.008 0.000 0.823 334 A HN 0.724 nan 8.150 nan 0.000 0.442 335 K N -1.269 119.115 120.400 -0.026 0.000 2.477 335 K HA 0.308 4.628 4.320 0.000 0.000 0.208 335 K C 0.681 177.258 176.600 -0.039 0.000 1.117 335 K CA 0.244 56.512 56.287 -0.031 0.000 1.039 335 K CB 0.154 32.632 32.500 -0.036 0.000 0.937 335 K HN 0.248 nan 8.250 nan 0.000 0.570 336 G N 1.503 110.270 108.800 -0.056 0.000 2.606 336 G HA2 0.072 4.032 3.960 0.000 0.000 0.252 336 G HA3 0.072 4.032 3.960 0.000 0.000 0.252 336 G C 0.169 175.010 174.900 -0.099 0.000 1.206 336 G CA -0.539 44.510 45.100 -0.086 0.000 0.861 336 G HN 0.064 nan 8.290 nan 0.000 0.561 337 K N -0.409 119.895 120.400 -0.160 0.000 2.097 337 K HA -0.056 4.264 4.320 0.000 0.000 0.205 337 K C -0.149 176.128 176.600 -0.539 0.000 1.050 337 K CA 1.222 57.268 56.287 -0.402 0.000 0.938 337 K CB -0.020 32.116 32.500 -0.606 0.000 0.718 337 K HN 0.577 nan 8.250 nan 0.000 0.442 338 Y N -0.478 119.813 120.300 -0.015 0.000 2.562 338 Y HA 0.212 4.762 4.550 0.000 0.000 0.363 338 Y C -2.113 173.788 175.900 0.003 0.000 0.991 338 Y CA -2.167 55.934 58.100 0.002 0.000 1.121 338 Y CB 1.044 39.508 38.460 0.007 0.000 1.159 338 Y HN 0.034 nan 8.280 nan 0.000 0.651 339 P HA -0.132 nan 4.420 nan 0.000 0.215 339 P C 1.122 178.471 177.300 0.083 0.000 1.157 339 P CA 1.551 64.692 63.100 0.068 0.000 0.863 339 P CB 0.508 32.231 31.700 0.038 0.000 0.787 340 N N -0.139 118.612 118.700 0.087 0.000 2.120 340 N HA -0.148 4.592 4.740 0.000 0.000 0.188 340 N C 1.620 177.189 175.510 0.098 0.000 1.024 340 N CA 1.293 54.392 53.050 0.081 0.000 0.852 340 N CB -0.671 37.858 38.487 0.071 0.000 1.003 340 N HN 0.228 nan 8.380 nan 0.000 0.424 341 E N 0.697 120.978 120.200 0.134 0.000 2.110 341 E HA -0.074 4.276 4.350 0.000 0.000 0.193 341 E C 1.995 178.697 176.600 0.171 0.000 0.988 341 E CA 0.307 56.796 56.400 0.147 0.000 0.804 341 E CB -0.422 29.367 29.700 0.148 0.000 0.745 341 E HN 0.055 nan 8.360 nan 0.000 0.458 342 V N 0.008 120.003 119.914 0.135 0.000 2.343 342 V HA -0.219 3.901 4.120 0.000 0.000 0.247 342 V C 2.002 178.164 176.094 0.113 0.000 1.051 342 V CA 1.421 63.784 62.300 0.105 0.000 1.036 342 V CB -0.096 31.758 31.823 0.053 0.000 0.654 342 V HN 0.150 nan 8.190 nan 0.000 0.451 343 V N -0.324 119.645 119.914 0.091 0.000 2.343 343 V HA -0.315 3.805 4.120 0.000 0.000 0.247 343 V C 2.448 178.587 176.094 0.076 0.000 1.051 343 V CA 2.467 64.812 62.300 0.076 0.000 1.036 343 V CB -0.709 31.151 31.823 0.063 0.000 0.654 343 V HN 0.604 nan 8.190 nan 0.000 0.451 344 Q N -1.546 118.300 119.800 0.076 0.000 2.124 344 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 344 Q C 2.181 178.192 176.000 0.019 0.000 0.977 344 Q CA 2.027 57.851 55.803 0.035 0.000 0.850 344 Q CB -0.229 28.517 28.738 0.014 0.000 0.901 344 Q HN 0.707 nan 8.270 nan 0.000 0.429 345 Y N 0.124 120.423 120.300 -0.001 0.000 2.181 345 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 345 Y C 2.265 178.158 175.900 -0.012 0.000 1.146 345 Y CA 1.534 59.627 58.100 -0.010 0.000 1.164 345 Y CB -0.042 38.407 38.460 -0.019 0.000 0.982 345 Y HN 0.126 nan 8.280 nan 0.000 0.515 346 M N -1.020 118.679 119.600 0.164 0.000 2.117 346 M HA -0.199 4.281 4.480 0.000 0.000 0.262 346 M C 2.288 178.615 176.300 0.044 0.000 1.065 346 M CA 1.854 57.206 55.300 0.087 0.000 1.114 346 M CB -0.148 32.489 32.600 0.061 0.000 1.361 346 M HN 0.276 nan 8.290 nan 0.000 0.408 347 A N 0.292 123.133 122.820 0.034 0.000 1.902 347 A HA -0.220 4.100 4.320 0.000 0.000 0.217 347 A C 2.138 179.717 177.584 -0.008 0.000 1.181 347 A CA 1.929 53.973 52.037 0.012 0.000 0.623 347 A CB -0.775 18.235 19.000 0.015 0.000 0.818 347 A HN 0.613 nan 8.150 nan 0.000 0.443 348 R N -0.218 120.269 120.500 -0.023 0.000 2.081 348 R HA -0.073 4.267 4.340 0.000 0.000 0.235 348 R C 1.895 178.179 176.300 -0.027 0.000 1.131 348 R CA 1.762 57.833 56.100 -0.048 0.000 0.960 348 R CB -0.407 29.819 30.300 -0.124 0.000 0.856 348 R HN 0.531 nan 8.270 nan 0.000 0.436 349 I N 0.195 120.765 120.570 0.001 0.000 2.286 349 I HA -0.340 3.830 4.170 0.000 0.000 0.248 349 I C 2.459 178.549 176.117 -0.044 0.000 1.115 349 I CA 0.922 62.221 61.300 -0.001 0.000 1.392 349 I CB -0.272 37.745 38.000 0.029 0.000 1.065 349 I HN 0.324 nan 8.210 nan 0.000 0.418 350 C N 0.099 119.373 119.300 -0.043 0.000 2.429 350 C HA -0.131 4.329 4.460 0.000 0.000 0.277 350 C C 2.682 177.632 174.990 -0.068 0.000 1.262 350 C CA 0.374 59.352 59.018 -0.066 0.000 1.733 350 C CB -0.827 26.888 27.740 -0.042 0.000 2.010 350 C HN 0.455 nan 8.230 nan 0.000 0.483 351 L N 1.282 122.474 121.223 -0.052 0.000 2.056 351 L HA -0.077 4.263 4.340 0.000 0.000 0.207 351 L C 2.475 179.323 176.870 -0.036 0.000 1.078 351 L CA 1.988 56.794 54.840 -0.057 0.000 0.749 351 L CB -1.088 40.944 42.059 -0.044 0.000 0.901 351 L HN 0.305 nan 8.230 nan 0.000 0.433 352 E N -0.346 119.842 120.200 -0.020 0.000 2.077 352 E HA -0.160 4.190 4.350 0.000 0.000 0.193 352 E C 2.140 178.760 176.600 0.033 0.000 0.989 352 E CA 1.502 57.908 56.400 0.010 0.000 0.800 352 E CB -0.283 29.424 29.700 0.013 0.000 0.746 352 E HN 0.437 nan 8.360 nan 0.000 0.452 353 A N 0.460 123.262 122.820 -0.030 0.000 1.972 353 A HA -0.228 4.092 4.320 0.000 0.000 0.219 353 A C 2.211 179.855 177.584 0.100 0.000 1.169 353 A CA 1.683 53.678 52.037 -0.070 0.000 0.635 353 A CB -0.643 18.065 19.000 -0.488 0.000 0.810 353 A HN 0.421 nan 8.150 nan 0.000 0.446 354 Q N -0.136 119.681 119.800 0.027 0.000 2.124 354 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 354 Q C 2.174 178.228 176.000 0.089 0.000 0.977 354 Q CA 1.699 57.527 55.803 0.041 0.000 0.850 354 Q CB -0.106 28.590 28.738 -0.069 0.000 0.901 354 Q HN 0.657 nan 8.270 nan 0.000 0.429 355 S N 0.366 116.117 115.700 0.085 0.000 2.368 355 S HA -0.137 4.333 4.470 0.000 0.000 0.225 355 S C 1.920 176.623 174.600 0.171 0.000 1.030 355 S CA 1.048 59.312 58.200 0.106 0.000 0.999 355 S CB -0.252 63.000 63.200 0.085 0.000 0.844 355 S HN 0.552 nan 8.310 nan 0.000 0.459 356 A N 0.579 123.538 122.820 0.232 0.000 2.121 356 A HA 0.166 4.486 4.320 0.000 0.000 0.218 356 A C 0.878 178.666 177.584 0.340 0.000 1.154 356 A CA 0.334 52.539 52.037 0.281 0.000 0.679 356 A CB -0.394 18.806 19.000 0.333 0.000 0.795 356 A HN 0.383 nan 8.150 nan 0.000 0.458 357 L N 0.794 122.226 121.223 0.349 0.000 2.455 357 L HA 0.156 4.496 4.340 0.000 0.000 0.272 357 L C 0.074 177.091 176.870 0.244 0.000 1.174 357 L CA -0.017 55.017 54.840 0.324 0.000 0.869 357 L CB 0.200 42.456 42.059 0.328 0.000 1.130 357 L HN 0.223 nan 8.230 nan 0.000 0.474 358 N N 3.089 121.867 118.700 0.131 0.000 2.602 358 N HA 0.072 4.812 4.740 0.000 0.000 0.238 358 N C 0.606 176.245 175.510 0.215 0.000 1.084 358 N CA 0.003 53.087 53.050 0.057 0.000 0.952 358 N CB 0.594 38.909 38.487 -0.286 0.000 1.244 358 N HN 0.657 nan 8.380 nan 0.000 0.512 359 E N 1.198 121.576 120.200 0.296 0.000 2.153 359 E HA -0.198 4.152 4.350 0.000 0.000 0.194 359 E C 0.841 177.666 176.600 0.375 0.000 0.988 359 E CA 1.107 57.726 56.400 0.364 0.000 0.811 359 E CB -0.064 29.858 29.700 0.370 0.000 0.746 359 E HN 0.605 nan 8.360 nan 0.000 0.466 360 Y N 0.353 120.726 120.300 0.123 0.000 2.163 360 Y HA -0.219 4.331 4.550 0.000 0.000 0.288 360 Y C 2.062 177.960 175.900 -0.004 0.000 1.136 360 Y CA 1.110 59.118 58.100 -0.153 0.000 1.147 360 Y CB -0.285 38.030 38.460 -0.241 0.000 0.987 360 Y HN -0.140 nan 8.280 nan 0.000 0.509 361 V N -0.235 119.682 119.914 0.006 0.000 2.343 361 V HA -0.309 3.811 4.120 0.000 0.000 0.247 361 V C 2.237 178.307 176.094 -0.039 0.000 1.051 361 V CA 2.099 64.343 62.300 -0.094 0.000 1.036 361 V CB -0.900 30.870 31.823 -0.088 0.000 0.654 361 V HN 0.486 nan 8.190 nan 0.000 0.451 362 F N -0.504 119.419 119.950 -0.045 0.000 2.126 362 F HA -0.271 4.256 4.527 0.000 0.000 0.299 362 F C 2.216 178.038 175.800 0.035 0.000 1.096 362 F CA 1.913 59.915 58.000 0.003 0.000 1.255 362 F CB -0.177 38.862 39.000 0.064 0.000 0.997 362 F HN 0.273 nan 8.300 nan 0.000 0.479 363 F N 1.539 121.562 119.950 0.121 0.000 2.102 363 F HA -0.242 4.285 4.527 -0.000 0.000 0.298 363 F C 2.163 177.959 175.800 -0.007 0.000 1.105 363 F CA 1.781 59.815 58.000 0.057 0.000 1.239 363 F CB -1.072 37.918 39.000 -0.018 0.000 0.991 363 F HN -0.119 nan 8.300 nan 0.000 0.474 364 N N 0.332 118.733 118.700 -0.498 0.000 2.166 364 N HA -0.145 4.595 4.740 0.000 0.000 0.186 364 N C 2.022 177.365 175.510 -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 -0.159 0.000 2.368 365 S HA -0.005 4.465 4.470 0.000 0.000 0.225 365 S C 2.139 176.707 174.600 -0.054 0.000 1.030 365 S CA 0.598 58.737 58.200 -0.101 0.000 0.999 365 S CB -0.151 62.987 63.200 -0.103 0.000 0.844 365 S HN 0.228 nan 8.310 nan 0.000 0.459 366 I N 1.522 122.096 120.570 0.006 0.000 2.226 366 I HA -0.190 3.980 4.170 0.000 0.000 0.245 366 I C 2.475 178.593 176.117 0.001 0.000 1.100 366 I CA 1.193 62.498 61.300 0.008 0.000 1.374 366 I CB -0.164 37.837 38.000 0.001 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 0.004 0.000 2.057 367 K HA -0.197 4.123 4.320 0.000 0.000 0.207 367 K C 2.018 178.603 176.600 -0.025 0.000 1.049 367 K CA 1.317 57.627 56.287 0.038 0.000 0.931 367 K CB 0.070 32.435 32.500 -0.225 0.000 0.714 367 K HN 0.148 nan 8.250 nan 0.000 0.440 368 K N 0.484 120.838 120.400 -0.075 0.000 2.209 368 K HA -0.124 4.196 4.320 0.000 0.000 0.204 368 K C 1.932 178.515 176.600 -0.029 0.000 1.048 368 K CA 0.980 57.230 56.287 -0.061 0.000 0.940 368 K CB -0.085 32.369 32.500 -0.076 0.000 0.729 368 K HN 0.280 nan 8.250 nan 0.000 0.451 369 L N 1.307 122.521 121.223 -0.015 0.000 2.554 369 L HA -0.031 4.309 4.340 0.000 0.000 0.226 369 L C 0.589 177.476 176.870 0.028 0.000 1.137 369 L CA 0.177 55.017 54.840 0.001 0.000 0.863 369 L CB -0.035 42.021 42.059 -0.006 0.000 0.985 369 L HN 0.066 nan 8.230 nan 0.000 0.451 370 Q N -0.136 119.691 119.800 0.045 0.000 2.293 370 Q HA 0.099 4.439 4.340 0.000 0.000 0.251 370 Q C -0.410 175.639 176.000 0.082 0.000 0.930 370 Q CA -0.210 55.642 55.803 0.081 0.000 0.893 370 Q CB 0.788 29.596 28.738 0.117 0.000 1.215 370 Q HN 0.167 nan 8.270 nan 0.000 0.425 371 H N 1.447 120.523 119.070 0.011 0.000 2.848 371 H HA 0.208 4.764 4.556 0.000 0.000 0.341 371 H C -0.931 174.399 175.328 0.003 0.000 1.060 371 H CA 0.023 56.072 56.048 0.003 0.000 1.444 371 H CB 0.350 30.113 29.762 0.000 0.000 1.446 371 H HN 0.307 nan 8.280 nan 0.000 0.583 372 I N 7.787 127.976 120.570 -0.636 0.000 2.436 372 I HA 0.259 4.429 4.170 0.000 0.000 0.289 372 I C -1.829 173.945 176.117 -0.573 0.000 1.010 372 I CA -2.743 58.285 61.300 -0.453 0.000 1.098 372 I CB 1.182 39.052 38.000 -0.216 0.000 1.266 372 I HN 0.752 nan 8.210 nan 0.000 0.434 373 P HA 0.489 nan 4.420 nan 0.000 0.297 373 P C -0.290 176.963 177.300 -0.078 0.000 1.303 373 P CA -0.279 62.722 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 -1.369 118.240 119.600 0.016 0.000 2.599 374 M HA 0.230 4.710 4.480 0.000 0.000 0.173 374 M C 0.209 176.534 176.300 0.041 0.000 2.093 374 M CA -0.121 55.236 55.300 0.094 0.000 1.278 374 M CB -0.039 32.612 32.600 0.086 0.000 1.354 374 M HN 0.441 nan 8.290 nan 0.000 0.619 375 S N -0.205 115.499 115.700 0.007 0.000 2.535 375 S HA 0.724 5.194 4.470 0.000 0.000 0.272 375 S C 0.133 174.701 174.600 -0.053 0.000 1.149 375 S CA -0.288 57.886 58.200 -0.044 0.000 0.888 375 S CB 1.759 64.924 63.200 -0.060 0.000 1.110 375 S HN 0.493 nan 8.310 nan 0.000 0.463 376 A N 2.375 125.141 122.820 -0.091 0.000 1.892 376 A HA -0.161 4.159 4.320 0.000 0.000 0.218 376 A C 1.870 179.463 177.584 0.014 0.000 1.188 376 A CA 2.336 54.352 52.037 -0.035 0.000 0.631 376 A CB -1.259 17.735 19.000 -0.011 0.000 0.822 376 A HN 1.023 nan 8.150 nan 0.000 0.447 377 D N -0.264 120.130 120.400 -0.010 0.000 2.144 377 D HA -0.219 4.421 4.640 0.000 0.000 0.199 377 D C 1.711 178.038 176.300 0.045 0.000 0.984 377 D CA 1.501 55.550 54.000 0.083 0.000 0.834 377 D CB -0.772 40.107 40.800 0.131 0.000 0.955 377 D HN 0.691 nan 8.370 nan 0.000 0.465 378 E N 0.916 121.132 120.200 0.027 0.000 2.077 378 E HA -0.103 4.247 4.350 0.000 0.000 0.193 378 E C 2.142 178.729 176.600 -0.021 0.000 0.989 378 E CA 1.264 57.694 56.400 0.049 0.000 0.800 378 E CB -0.173 29.578 29.700 0.085 0.000 0.746 378 E HN 0.292 nan 8.360 nan 0.000 0.452 379 A N 0.234 123.037 122.820 -0.028 0.000 1.933 379 A HA -0.129 4.191 4.320 0.000 0.000 0.218 379 A C 2.401 179.945 177.584 -0.067 0.000 1.175 379 A CA 1.347 53.349 52.037 -0.058 0.000 0.628 379 A CB -0.622 18.357 19.000 -0.034 0.000 0.814 379 A HN 0.235 nan 8.150 nan 0.000 0.444 380 V N -0.814 119.080 119.914 -0.034 0.000 2.295 380 V HA -0.319 3.801 4.120 0.000 0.000 0.246 380 V C 2.667 178.725 176.094 -0.059 0.000 1.049 380 V CA 2.154 64.433 62.300 -0.034 0.000 1.024 380 V CB -0.879 30.944 31.823 -0.000 0.000 0.648 380 V HN 0.732 nan 8.190 nan 0.000 0.447 381 C N -0.456 118.810 119.300 -0.057 0.000 2.453 381 C HA -0.125 4.335 4.460 0.000 0.000 0.277 381 C C 3.282 178.159 174.990 -0.189 0.000 1.262 381 C CA 1.431 60.409 59.018 -0.066 0.000 1.718 381 C CB -0.982 26.776 27.740 0.029 0.000 2.031 381 C HN 0.705 nan 8.230 nan 0.000 0.480 382 S N 1.591 117.043 115.700 -0.415 0.000 2.356 382 S HA -0.175 4.295 4.470 0.000 0.000 0.223 382 S C 2.084 176.624 174.600 -0.100 0.000 1.032 382 S CA 2.441 60.300 58.200 -0.567 0.000 1.005 382 S CB -0.666 62.064 63.200 -0.784 0.000 0.867 382 S HN 0.723 nan 8.310 nan 0.000 0.449 383 S N 1.676 117.330 115.700 -0.078 0.000 2.399 383 S HA 0.082 4.552 4.470 0.000 0.000 0.231 383 S C 2.114 176.703 174.600 -0.018 0.000 1.022 383 S CA 1.205 59.404 58.200 -0.002 0.000 0.983 383 S CB -0.989 62.199 63.200 -0.021 0.000 0.803 383 S HN 0.829 nan 8.310 nan 0.000 0.480 384 A N 1.245 124.029 122.820 -0.061 0.000 1.933 384 A HA 0.080 4.400 4.320 0.000 0.000 0.218 384 A C 2.407 179.934 177.584 -0.094 0.000 1.175 384 A CA 1.625 53.618 52.037 -0.073 0.000 0.628 384 A CB -1.081 17.872 19.000 -0.077 0.000 0.814 384 A HN 0.500 nan 8.150 nan 0.000 0.444 385 V N 1.228 121.064 119.914 -0.131 0.000 2.407 385 V HA -0.269 3.851 4.120 0.000 0.000 0.248 385 V C 2.475 178.431 176.094 -0.230 0.000 1.055 385 V CA 2.069 64.220 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 0.015 118.672 118.700 -0.071 0.000 2.166 386 N HA -0.177 4.563 4.740 0.000 0.000 0.186 386 N C 1.945 177.535 175.510 0.133 0.000 1.019 386 N CA 1.714 54.878 53.050 0.190 0.000 0.856 386 N CB 0.036 38.725 38.487 0.338 0.000 0.993 386 N HN 0.427 nan 8.380 nan 0.000 0.426 387 S N 0.052 115.769 115.700 0.029 0.000 2.382 387 S HA -0.063 4.407 4.470 0.000 0.000 0.228 387 S C 2.063 176.638 174.600 -0.042 0.000 1.027 387 S CA 0.770 58.960 58.200 -0.017 0.000 0.991 387 S CB -0.109 63.055 63.200 -0.061 0.000 0.823 387 S HN 0.197 nan 8.310 nan 0.000 0.469 388 V N 0.386 120.245 119.914 -0.091 0.000 2.295 388 V HA -0.187 3.933 4.120 0.000 0.000 0.246 388 V C 1.884 177.891 176.094 -0.145 0.000 1.049 388 V CA 1.673 63.877 62.300 -0.160 0.000 1.024 388 V CB -0.836 30.812 31.823 -0.291 0.000 0.648 388 V HN 0.490 nan 8.190 nan 0.000 0.447 389 Y N 0.599 120.888 120.300 -0.018 0.000 2.181 389 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 389 Y C 2.577 178.493 175.900 0.025 0.000 1.146 389 Y CA 1.696 59.817 58.100 0.035 0.000 1.164 389 Y CB -0.366 38.188 38.460 0.158 0.000 0.982 389 Y HN 0.301 nan 8.280 nan 0.000 0.515 390 E N -0.763 119.538 120.200 0.169 0.000 2.110 390 E HA -0.166 4.184 4.350 0.000 0.000 0.193 390 E C 1.984 178.614 176.600 0.050 0.000 0.988 390 E CA 1.828 58.286 56.400 0.095 0.000 0.804 390 E CB -0.117 29.626 29.700 0.072 0.000 0.745 390 E HN 0.539 nan 8.360 nan 0.000 0.458 391 T N -2.283 112.284 114.554 0.022 0.000 3.081 391 T HA 0.140 4.490 4.350 0.000 0.000 0.250 391 T C 0.561 175.347 174.700 0.142 0.000 1.100 391 T CA -0.099 62.029 62.100 0.046 0.000 1.038 391 T CB 0.042 68.847 68.868 -0.105 0.000 0.962 391 T HN -0.003 nan 8.240 nan 0.000 0.516 392 K N 0.950 121.398 120.400 0.079 0.000 3.096 392 K HA -0.108 4.212 4.320 0.000 0.000 0.266 392 K C 0.177 176.818 176.600 0.068 0.000 1.043 392 K CA 0.038 56.360 56.287 0.059 0.000 0.758 392 K CB -2.039 30.501 32.500 0.067 0.000 1.260 392 K HN 0.727 nan 8.250 nan 0.000 0.481 393 A N 1.168 124.019 122.820 0.052 0.000 2.477 393 A HA 0.067 4.387 4.320 0.000 0.000 0.246 393 A C 1.025 178.601 177.584 -0.014 0.000 1.078 393 A CA 0.128 52.203 52.037 0.063 0.000 0.770 393 A CB 0.324 19.345 19.000 0.034 0.000 1.011 393 A HN 0.333 nan 8.150 nan 0.000 0.494 394 K N 0.792 121.194 120.400 0.003 0.000 2.374 394 K HA 0.381 4.701 4.320 0.000 0.000 0.196 394 K C 0.297 176.859 176.600 -0.063 0.000 1.023 394 K CA 0.937 57.208 56.287 -0.027 0.000 1.103 394 K CB 0.277 32.780 32.500 0.006 0.000 0.848 394 K HN 0.788 nan 8.250 nan 0.000 0.528 395 A N 0.881 123.671 122.820 -0.049 0.000 2.599 395 A HA 0.740 5.060 4.320 0.000 0.000 0.290 395 A C -1.730 175.824 177.584 -0.049 0.000 1.101 395 A CA -0.707 51.292 52.037 -0.063 0.000 0.674 395 A CB 1.527 20.543 19.000 0.027 0.000 1.277 395 A HN 0.101 nan 8.150 nan 0.000 0.419 396 M N 0.756 120.325 119.600 -0.051 0.000 2.446 396 M HA 0.604 5.084 4.480 0.000 0.000 0.294 396 M C -1.855 174.442 176.300 -0.005 0.000 1.158 396 M CA -0.590 54.686 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 0.729 4.849 4.120 0.000 0.000 0.304 397 V C -0.948 175.160 176.094 0.023 0.000 1.042 397 V CA -0.725 61.589 62.300 0.024 0.000 0.877 397 V CB 1.970 33.819 31.823 0.044 0.000 0.996 397 V HN 0.674 nan 8.190 nan 0.000 0.425 398 V N 4.020 123.945 119.914 0.019 0.000 2.823 398 V HA 0.616 4.736 4.120 0.000 0.000 0.312 398 V C -0.876 175.232 176.094 0.024 0.000 1.072 398 V CA -0.986 61.331 62.300 0.028 0.000 0.937 398 V CB 1.978 33.814 31.823 0.021 0.000 1.013 398 V HN 0.545 nan 8.190 nan 0.000 0.430 399 L N 2.890 124.137 121.223 0.041 0.000 2.257 399 L HA 0.698 5.038 4.340 0.000 0.000 0.290 399 L C 0.315 177.198 176.870 0.021 0.000 1.044 399 L CA 0.609 55.455 54.840 0.010 0.000 0.810 399 L CB 1.115 43.171 42.059 -0.005 0.000 1.193 399 L HN 0.875 nan 8.230 nan 0.000 0.425 400 S N 2.617 118.327 115.700 0.018 0.000 2.614 400 S HA 0.490 4.960 4.470 0.000 0.000 0.288 400 S C 0.442 175.065 174.600 0.038 0.000 1.137 400 S CA -0.705 57.514 58.200 0.031 0.000 0.992 400 S CB 0.710 63.932 63.200 0.037 0.000 1.026 400 S HN 0.632 nan 8.310 nan 0.000 0.486 401 N N 2.244 120.968 118.700 0.041 0.000 2.349 401 N HA -0.050 4.690 4.740 0.000 0.000 0.180 401 N C 1.906 177.448 175.510 0.054 0.000 1.024 401 N CA 1.579 54.661 53.050 0.054 0.000 0.869 401 N CB -0.722 37.795 38.487 0.049 0.000 1.022 401 N HN 0.787 nan 8.380 nan 0.000 0.433 402 T N -2.063 112.518 114.554 0.045 0.000 2.995 402 T HA 0.135 4.485 4.350 0.000 0.000 0.269 402 T C 1.554 176.278 174.700 0.040 0.000 1.091 402 T CA 1.494 63.619 62.100 0.041 0.000 1.128 402 T CB -0.149 68.742 68.868 0.038 0.000 0.891 402 T HN 0.371 nan 8.240 nan 0.000 0.492 403 G N 1.160 109.985 108.800 0.042 0.000 2.195 403 G HA2 -0.321 3.639 3.960 0.000 0.000 0.246 403 G HA3 -0.321 3.639 3.960 0.000 0.000 0.246 403 G C 0.984 175.908 174.900 0.040 0.000 0.984 403 G CA 0.534 45.657 45.100 0.039 0.000 0.633 403 G HN 0.575 nan 8.290 nan 0.000 0.525 404 R N 0.726 121.252 120.500 0.043 0.000 2.080 404 R HA -0.034 4.306 4.340 0.000 0.000 0.236 404 R C 2.826 179.158 176.300 0.054 0.000 1.137 404 R CA 2.186 58.314 56.100 0.046 0.000 0.943 404 R CB -0.423 29.906 30.300 0.048 0.000 0.846 404 R HN 0.418 nan 8.270 nan 0.000 0.431 405 S N 0.167 115.901 115.700 0.058 0.000 2.370 405 S HA -0.174 4.296 4.470 0.000 0.000 0.226 405 S C 1.924 176.558 174.600 0.056 0.000 1.033 405 S CA 1.243 59.481 58.200 0.063 0.000 1.011 405 S CB -0.193 63.043 63.200 0.060 0.000 0.852 405 S HN 0.537 nan 8.310 nan 0.000 0.457 406 A N 1.773 124.620 122.820 0.045 0.000 1.902 406 A HA -0.100 4.220 4.320 0.000 0.000 0.217 406 A C 2.147 179.756 177.584 0.042 0.000 1.181 406 A CA 1.244 53.304 52.037 0.039 0.000 0.623 406 A CB -0.437 18.581 19.000 0.030 0.000 0.818 406 A HN 0.412 nan 8.150 nan 0.000 0.443 407 R N -1.310 119.215 120.500 0.042 0.000 2.096 407 R HA -0.084 4.256 4.340 0.000 0.000 0.235 407 R C 2.046 178.376 176.300 0.050 0.000 1.127 407 R CA 1.309 57.431 56.100 0.036 0.000 0.968 407 R CB -0.504 29.814 30.300 0.030 0.000 0.861 407 R HN 0.450 nan 8.270 nan 0.000 0.440 408 L N 0.543 121.811 121.223 0.075 0.000 2.046 408 L HA -0.155 4.185 4.340 0.000 0.000 0.208 408 L C 2.099 179.091 176.870 0.203 0.000 1.077 408 L CA 1.523 56.439 54.840 0.127 0.000 0.747 408 L CB -0.252 41.881 42.059 0.123 0.000 0.896 408 L HN -0.069 nan 8.230 nan 0.000 0.432 409 V N -0.470 119.532 119.914 0.146 0.000 2.358 409 V HA -0.250 3.870 4.120 0.000 0.000 0.246 409 V C 2.689 178.863 176.094 0.133 0.000 1.047 409 V CA 1.532 63.921 62.300 0.148 0.000 1.035 409 V CB -1.209 30.654 31.823 0.067 0.000 0.658 409 V HN 0.557 nan 8.190 nan 0.000 0.452 410 A N 0.146 123.007 122.820 0.068 0.000 2.019 410 A HA -0.247 4.073 4.320 0.000 0.000 0.219 410 A C 2.307 179.888 177.584 -0.005 0.000 1.164 410 A CA 1.952 54.004 52.037 0.026 0.000 0.644 410 A CB -0.520 18.487 19.000 0.012 0.000 0.805 410 A HN 0.597 nan 8.150 nan 0.000 0.449 411 K N -1.494 118.899 120.400 -0.013 0.000 2.211 411 K HA -0.175 4.145 4.320 0.000 0.000 0.204 411 K C 0.918 177.361 176.600 -0.262 0.000 1.047 411 K CA 1.572 57.769 56.287 -0.151 0.000 0.935 411 K CB -0.316 32.066 32.500 -0.197 0.000 0.728 411 K HN 0.527 nan 8.250 nan 0.000 0.452 412 Y N 1.141 121.484 120.300 0.071 0.000 2.461 412 Y HA 0.222 4.772 4.550 -0.000 0.000 0.277 412 Y C -0.187 175.799 175.900 0.143 0.000 1.182 412 Y CA -0.174 58.036 58.100 0.184 0.000 1.276 412 Y CB 0.421 39.033 38.460 0.254 0.000 1.087 412 Y HN -0.032 nan 8.280 nan 0.000 0.519 413 R N -0.423 120.127 120.500 0.083 0.000 3.146 413 R HA -0.155 4.185 4.340 0.000 0.000 0.250 413 R C -2.980 173.401 176.300 0.135 0.000 0.912 413 R CA 0.187 56.309 56.100 0.035 0.000 0.633 413 R CB -2.071 28.158 30.300 -0.120 0.000 1.180 413 R HN 0.269 nan 8.270 nan 0.000 0.464 414 P HA 0.011 nan 4.420 nan 0.000 0.272 414 P C 0.418 177.673 177.300 -0.075 0.000 1.240 414 P CA -0.155 62.866 63.100 -0.132 0.000 0.791 414 P CB 0.439 32.027 31.700 -0.185 0.000 0.978 415 N N 0.057 118.596 118.700 -0.268 0.000 2.327 415 N HA 0.060 4.800 4.740 0.000 0.000 0.231 415 N C -0.216 175.302 175.510 0.013 0.000 1.130 415 N CA -0.454 52.583 53.050 -0.021 0.000 0.845 415 N CB -1.142 37.401 38.487 0.094 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 5.211 4.460 0.000 0.000 0.308 416 C C -3.017 171.660 174.990 -0.522 0.000 1.334 416 C CA -1.958 56.903 59.018 -0.262 0.000 1.473 416 C CB 1.473 29.072 27.740 -0.235 0.000 1.866 416 C HN 0.006 nan 8.230 nan 0.000 0.465 417 P HA 0.413 nan 4.420 nan 0.000 0.269 417 P C -0.835 176.237 177.300 -0.380 0.000 1.209 417 P CA 0.298 62.840 63.100 -0.930 0.000 0.776 417 P CB 0.301 31.246 31.700 -1.258 0.000 0.876 418 I N 1.935 122.378 120.570 -0.210 0.000 2.378 418 I HA 0.261 4.431 4.170 0.000 0.000 0.291 418 I C -0.489 175.612 176.117 -0.026 0.000 0.992 418 I CA -0.781 60.465 61.300 -0.089 0.000 1.154 418 I CB 1.740 39.710 38.000 -0.050 0.000 1.315 418 I HN -0.055 nan 8.210 nan 0.000 0.448 419 V N 5.821 125.738 119.914 0.006 0.000 2.378 419 V HA 0.244 4.364 4.120 0.000 0.000 0.288 419 V C -0.314 175.771 176.094 -0.016 0.000 1.016 419 V CA -0.639 61.674 62.300 0.021 0.000 0.840 419 V CB 1.517 33.408 31.823 0.114 0.000 0.994 419 V HN 0.864 nan 8.190 nan 0.000 0.431 420 C N 6.627 125.900 119.300 -0.045 0.000 2.330 420 C HA 0.763 5.223 4.460 0.000 0.000 0.344 420 C C 0.015 174.975 174.990 -0.050 0.000 1.273 420 C CA -0.168 58.831 59.018 -0.031 0.000 1.879 420 C CB 0.433 28.166 27.740 -0.012 0.000 2.376 420 C HN 0.701 nan 8.230 nan 0.000 0.534 421 V N 6.364 126.258 119.914 -0.034 0.000 2.357 421 V HA 0.558 4.678 4.120 0.000 0.000 0.284 421 V C 0.414 176.502 176.094 -0.010 0.000 1.018 421 V CA 0.021 62.298 62.300 -0.038 0.000 0.841 421 V CB 1.522 33.301 31.823 -0.073 0.000 0.991 421 V HN 1.001 nan 8.190 nan 0.000 0.437 422 T N 2.134 116.715 114.554 0.046 0.000 2.893 422 T HA 0.400 4.750 4.350 0.000 0.000 0.291 422 T C 0.837 175.632 174.700 0.159 0.000 1.028 422 T CA 0.234 62.391 62.100 0.096 0.000 0.995 422 T CB 1.739 70.676 68.868 0.115 0.000 1.051 422 T HN 0.845 nan 8.240 nan 0.000 0.470 423 T N 1.314 115.965 114.554 0.163 0.000 3.122 423 T HA 0.395 4.745 4.350 0.000 0.000 0.250 423 T C 0.504 175.442 174.700 0.395 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 0.222 120.931 120.500 0.348 0.000 2.480 424 R HA 0.610 4.950 4.340 0.000 0.000 0.306 424 R C 0.826 177.200 176.300 0.124 0.000 0.958 424 R CA -0.629 55.612 56.100 0.234 0.000 0.861 424 R CB 1.214 31.584 30.300 0.118 0.000 1.171 424 R HN 0.057 nan 8.270 nan 0.000 0.445 425 L N 1.647 122.796 121.223 -0.123 0.000 2.083 425 L HA -0.218 4.122 4.340 0.000 0.000 0.209 425 L C 2.197 179.000 176.870 -0.112 0.000 1.083 425 L CA 1.496 56.171 54.840 -0.275 0.000 0.752 425 L CB -0.053 41.722 42.059 -0.473 0.000 0.899 425 L HN 0.719 nan 8.230 nan 0.000 0.433 426 Q N -0.655 119.104 119.800 -0.069 0.000 2.170 426 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 426 Q C 1.965 177.958 176.000 -0.011 0.000 0.976 426 Q CA 2.037 57.816 55.803 -0.040 0.000 0.858 426 Q CB 0.061 28.780 28.738 -0.031 0.000 0.907 426 Q HN 0.374 nan 8.270 nan 0.000 0.433 427 T N -0.305 114.257 114.554 0.013 0.000 2.788 427 T HA -0.168 4.182 4.350 0.000 0.000 0.268 427 T C 1.841 176.557 174.700 0.027 0.000 1.044 427 T CA 1.297 63.416 62.100 0.031 0.000 1.139 427 T CB -0.388 68.513 68.868 0.055 0.000 0.867 427 T HN 0.455 nan 8.240 nan 0.000 0.454 428 C N 1.398 120.713 119.300 0.024 0.000 2.429 428 C HA -0.018 4.442 4.460 0.000 0.000 0.277 428 C C 2.822 177.817 174.990 0.008 0.000 1.262 428 C CA 0.373 59.402 59.018 0.018 0.000 1.733 428 C CB -1.005 26.744 27.740 0.014 0.000 2.010 428 C HN 0.557 nan 8.230 nan 0.000 0.483 429 R N 0.541 121.037 120.500 -0.007 0.000 2.075 429 R HA -0.132 4.208 4.340 0.000 0.000 0.232 429 R C 2.299 178.605 176.300 0.010 0.000 1.126 429 R CA 1.204 57.301 56.100 -0.004 0.000 0.963 429 R CB -0.424 29.862 30.300 -0.022 0.000 0.858 429 R HN 0.657 nan 8.270 nan 0.000 0.435 430 Q N 0.615 120.421 119.800 0.010 0.000 2.170 430 Q HA -0.070 4.270 4.340 0.000 0.000 0.203 430 Q C 1.966 177.986 176.000 0.033 0.000 0.976 430 Q CA 0.965 56.780 55.803 0.021 0.000 0.858 430 Q CB 0.010 28.758 28.738 0.017 0.000 0.907 430 Q HN 0.370 nan 8.270 nan 0.000 0.433 431 L N 0.772 122.014 121.223 0.031 0.000 2.622 431 L HA -0.073 4.267 4.340 0.000 0.000 0.233 431 L C 1.088 177.983 176.870 0.040 0.000 1.156 431 L CA 0.011 54.871 54.840 0.034 0.000 0.866 431 L CB -0.195 41.882 42.059 0.029 0.000 0.980 431 L HN 0.186 nan 8.230 nan 0.000 0.448 432 N N 0.672 119.398 118.700 0.043 0.000 2.512 432 N HA -0.082 4.658 4.740 0.000 0.000 0.183 432 N C 1.554 177.101 175.510 0.062 0.000 1.073 432 N CA 0.793 53.874 53.050 0.052 0.000 0.911 432 N CB 0.008 38.524 38.487 0.049 0.000 0.964 432 N HN 0.530 nan 8.380 nan 0.000 0.447 433 I N -4.029 116.579 120.570 0.064 0.000 3.956 433 I HA 0.242 4.412 4.170 0.000 0.000 0.333 433 I C -0.323 175.822 176.117 0.047 0.000 1.302 433 I CA 0.055 61.395 61.300 0.067 0.000 1.122 433 I CB 0.082 38.137 38.000 0.092 0.000 1.013 433 I HN -0.279 nan 8.210 nan 0.000 0.405 434 T N 3.088 117.666 114.554 0.041 0.000 2.767 434 T HA 0.333 4.683 4.350 0.000 0.000 0.284 434 T C -0.124 174.594 174.700 0.030 0.000 0.973 434 T CA -0.422 61.696 62.100 0.029 0.000 0.996 434 T CB 1.300 70.185 68.868 0.027 0.000 0.927 434 T HN 0.401 nan 8.240 nan 0.000 0.456 435 Q N 1.859 121.670 119.800 0.018 0.000 2.392 435 Q HA 0.459 4.799 4.340 0.000 0.000 0.262 435 Q C 1.087 177.110 176.000 0.039 0.000 1.003 435 Q CA 0.422 56.239 55.803 0.024 0.000 0.888 435 Q CB -0.136 28.603 28.738 0.002 0.000 1.260 435 Q HN 0.842 nan 8.270 nan 0.000 0.435 436 G N 0.361 109.207 108.800 0.077 0.000 2.153 436 G HA2 -0.191 3.769 3.960 0.000 0.000 0.252 436 G HA3 -0.191 3.769 3.960 0.000 0.000 0.252 436 G C -0.369 174.572 174.900 0.068 0.000 0.994 436 G CA 0.102 45.274 45.100 0.121 0.000 0.698 436 G HN 0.694 nan 8.290 nan 0.000 0.521 437 V N -0.145 119.806 119.914 0.061 0.000 2.656 437 V HA 0.655 4.775 4.120 0.000 0.000 0.307 437 V C -0.058 176.069 176.094 0.056 0.000 1.051 437 V CA -0.781 61.542 62.300 0.038 0.000 0.893 437 V CB 2.005 33.844 31.823 0.027 0.000 0.999 437 V HN 0.358 nan 8.190 nan 0.000 0.426 438 E N 1.766 121.994 120.200 0.046 0.000 2.222 438 E HA 0.616 4.966 4.350 0.000 0.000 0.267 438 E C -1.155 175.392 176.600 -0.088 0.000 0.884 438 E CA -0.482 55.941 56.400 0.039 0.000 0.764 438 E CB 2.256 32.065 29.700 0.182 0.000 1.169 438 E HN 0.646 nan 8.360 nan 0.000 0.413 439 S N 1.257 116.888 115.700 -0.116 0.000 2.509 439 S HA 0.467 4.937 4.470 0.000 0.000 0.297 439 S C -0.626 173.824 174.600 -0.250 0.000 1.118 439 S CA -0.747 57.372 58.200 -0.134 0.000 1.074 439 S CB 1.454 64.637 63.200 -0.028 0.000 1.038 439 S HN 0.229 nan 8.310 nan 0.000 0.498 440 V N 3.815 123.599 119.914 -0.217 0.000 2.409 440 V HA 0.406 4.526 4.120 0.000 0.000 0.291 440 V C -0.624 175.505 176.094 0.058 0.000 1.020 440 V CA -0.784 61.423 62.300 -0.156 0.000 0.848 440 V CB 0.967 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 6.070 126.012 119.950 -0.013 0.000 2.427 441 F HA 0.591 5.118 4.527 0.000 0.000 0.352 441 F C -0.723 175.144 175.800 0.111 0.000 1.100 441 F CA -1.061 56.964 58.000 0.041 0.000 1.191 441 F CB 0.766 39.775 39.000 0.015 0.000 1.128 441 F HN 0.429 nan 8.300 nan 0.000 0.533 442 F N 6.458 125.909 119.950 -0.832 0.000 2.460 442 F HA 0.278 4.805 4.527 0.000 0.000 0.341 442 F C -0.631 174.565 175.800 -1.007 0.000 1.130 442 F CA -0.885 56.700 58.000 -0.692 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 5.080 124.767 120.400 -1.188 0.000 2.374 443 D HA 0.282 4.922 4.640 0.000 0.000 0.240 443 D C 0.917 176.920 176.300 -0.494 0.000 1.229 443 D CA 0.375 53.940 54.000 -0.724 0.000 0.895 443 D CB 1.620 42.192 40.800 -0.380 0.000 1.046 443 D HN 0.718 nan 8.370 nan 0.000 0.498 444 A N 4.057 126.772 122.820 -0.176 0.000 1.933 444 A HA -0.195 4.125 4.320 0.000 0.000 0.218 444 A C 1.700 179.210 177.584 -0.122 0.000 1.175 444 A CA 1.313 53.339 52.037 -0.018 0.000 0.628 444 A CB -0.099 19.007 19.000 0.177 0.000 0.814 444 A HN 0.490 nan 8.150 nan 0.000 0.444 445 D N -0.473 119.871 120.400 -0.093 0.000 2.084 445 D HA -0.123 4.517 4.640 0.000 0.000 0.194 445 D C 1.955 178.173 176.300 -0.137 0.000 0.990 445 D CA 1.692 55.633 54.000 -0.099 0.000 0.826 445 D CB -0.208 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 0.163 120.470 120.400 -0.154 0.000 2.026 446 K HA 0.031 4.351 4.320 0.000 0.000 0.208 446 K C 1.608 178.075 176.600 -0.221 0.000 1.048 446 K CA 0.979 57.164 56.287 -0.170 0.000 0.929 446 K CB -0.106 32.289 32.500 -0.174 0.000 0.713 446 K HN 0.130 nan 8.250 nan 0.000 0.439 447 L N -0.562 120.467 121.223 -0.324 0.000 2.640 447 L HA 0.345 4.685 4.340 0.000 0.000 0.230 447 L C 0.549 177.311 176.870 -0.180 0.000 1.123 447 L CA -0.189 54.446 54.840 -0.342 0.000 0.900 447 L CB 0.176 41.842 42.059 -0.654 0.000 1.146 447 L HN 0.394 nan 8.230 nan 0.000 0.484 448 G N -0.450 108.259 108.800 -0.152 0.000 2.746 448 G HA2 -0.231 3.729 3.960 0.000 0.000 0.685 448 G HA3 -0.231 3.729 3.960 0.000 0.000 0.685 448 G C 0.045 174.981 174.900 0.060 0.000 1.350 448 G CA -0.519 44.517 45.100 -0.107 0.000 0.837 448 G HN 0.157 nan 8.290 nan 0.000 0.564 449 H N 0.504 119.634 119.070 0.099 0.000 2.524 449 H HA 0.039 4.595 4.556 0.000 0.000 0.282 449 H C 1.704 177.085 175.328 0.088 0.000 1.016 449 H CA 1.571 57.675 56.048 0.093 0.000 1.270 449 H CB -0.052 29.739 29.762 0.049 0.000 1.394 449 H HN 0.847 nan 8.280 nan 0.000 0.568 450 D N 1.160 121.699 120.400 0.231 0.000 2.689 450 D HA -0.164 4.476 4.640 0.000 0.000 0.237 450 D C 1.210 177.528 176.300 0.030 0.000 1.148 450 D CA 0.750 54.837 54.000 0.144 0.000 0.656 450 D CB -0.621 40.216 40.800 0.062 0.000 1.050 450 D HN 0.607 nan 8.370 nan 0.000 0.426 451 E N -0.998 119.229 120.200 0.046 0.000 2.204 451 E HA -0.116 4.234 4.350 0.000 0.000 0.195 451 E C 2.105 178.702 176.600 -0.005 0.000 0.990 451 E CA 1.238 57.643 56.400 0.009 0.000 0.821 451 E CB -0.347 29.359 29.700 0.011 0.000 0.750 451 E HN 0.514 nan 8.360 nan 0.000 0.477 452 G N 0.866 109.645 108.800 -0.035 0.000 2.880 452 G HA2 -0.059 3.901 3.960 0.000 0.000 0.209 452 G HA3 -0.059 3.901 3.960 0.000 0.000 0.209 452 G C 0.641 175.520 174.900 -0.035 0.000 1.157 452 G CA 0.248 45.351 45.100 0.006 0.000 0.779 452 G HN 0.196 nan 8.290 nan 0.000 0.539 453 K N -0.944 119.361 120.400 -0.158 0.000 3.548 453 K HA -0.223 4.097 4.320 0.000 0.000 0.296 453 K C 1.634 178.042 176.600 -0.320 0.000 1.324 453 K CA 1.347 57.447 56.287 -0.311 0.000 0.976 453 K CB -1.253 30.917 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 -0.276 0.000 2.110 454 E HA -0.210 4.140 4.350 0.000 0.000 0.193 454 E C 1.460 177.904 176.600 -0.260 0.000 0.988 454 E CA 1.619 57.856 56.400 -0.271 0.000 0.804 454 E CB -0.291 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 4.629 4.556 0.000 0.000 0.301 455 H C 2.274 177.476 175.328 -0.210 0.000 1.081 455 H CA 1.267 57.269 56.048 -0.077 0.000 1.334 455 H CB 0.046 29.840 29.762 0.054 0.000 1.385 455 H HN -0.010 nan 8.280 nan 0.000 0.504 456 R N 0.257 120.521 120.500 -0.393 0.000 2.081 456 R HA -0.110 4.230 4.340 0.000 0.000 0.235 456 R C 2.312 178.490 176.300 -0.204 0.000 1.131 456 R CA 1.269 57.064 56.100 -0.510 0.000 0.960 456 R CB -0.297 29.638 30.300 -0.608 0.000 0.856 456 R HN 0.151 nan 8.270 nan 0.000 0.436 457 V N 0.891 120.703 119.914 -0.171 0.000 2.343 457 V HA -0.251 3.869 4.120 0.000 0.000 0.247 457 V C 2.408 178.494 176.094 -0.013 0.000 1.051 457 V CA 1.966 64.222 62.300 -0.075 0.000 1.036 457 V CB -0.656 31.125 31.823 -0.071 0.000 0.654 457 V HN 0.420 nan 8.190 nan 0.000 0.451 458 A N -0.074 122.746 122.820 -0.001 0.000 1.933 458 A HA -0.101 4.219 4.320 0.000 0.000 0.218 458 A C 2.423 180.051 177.584 0.074 0.000 1.175 458 A CA 2.026 54.091 52.037 0.046 0.000 0.628 458 A CB -0.718 18.325 19.000 0.070 0.000 0.814 458 A HN 0.564 nan 8.150 nan 0.000 0.444 459 A N -0.462 122.409 122.820 0.085 0.000 1.902 459 A HA 0.136 4.456 4.320 0.000 0.000 0.217 459 A C 2.415 180.071 177.584 0.120 0.000 1.181 459 A CA 1.903 54.010 52.037 0.118 0.000 0.623 459 A CB -1.375 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 -0.678 108.166 108.800 0.074 0.000 2.418 460 G HA2 -0.103 3.857 3.960 0.000 0.000 0.217 460 G HA3 -0.103 3.857 3.960 0.000 0.000 0.217 460 G C 1.518 176.510 174.900 0.152 0.000 1.158 460 G CA 1.179 46.336 45.100 0.095 0.000 0.771 460 G HN 0.302 nan 8.290 nan 0.000 0.545 461 V N 0.802 120.779 119.914 0.105 0.000 2.343 461 V HA -0.148 3.972 4.120 0.000 0.000 0.247 461 V C 2.719 178.873 176.094 0.099 0.000 1.051 461 V CA 2.334 64.692 62.300 0.097 0.000 1.036 461 V CB -0.147 31.714 31.823 0.065 0.000 0.654 461 V HN 0.484 nan 8.190 nan 0.000 0.451 462 E N 0.198 120.460 120.200 0.103 0.000 2.077 462 E HA -0.260 4.090 4.350 0.000 0.000 0.193 462 E C 1.917 178.570 176.600 0.089 0.000 0.989 462 E CA 1.694 58.143 56.400 0.082 0.000 0.800 462 E CB -0.536 29.215 29.700 0.085 0.000 0.746 462 E HN 0.560 nan 8.360 nan 0.000 0.452 463 F N 0.527 120.484 119.950 0.012 0.000 2.134 463 F HA -0.115 4.412 4.527 0.000 0.000 0.299 463 F C 2.035 177.816 175.800 -0.033 0.000 1.097 463 F CA 1.756 59.756 58.000 0.001 0.000 1.264 463 F CB -0.524 38.495 39.000 0.032 0.000 1.001 463 F HN 0.122 nan 8.300 nan 0.000 0.479 464 A N 0.256 123.150 122.820 0.124 0.000 1.933 464 A HA -0.182 4.138 4.320 0.000 0.000 0.218 464 A C 2.282 179.782 177.584 -0.140 0.000 1.175 464 A CA 1.696 53.751 52.037 0.031 0.000 0.628 464 A CB -0.665 18.440 19.000 0.175 0.000 0.814 464 A HN 0.444 nan 8.150 nan 0.000 0.444 465 K N 0.013 120.360 120.400 -0.089 0.000 2.057 465 K HA -0.134 4.186 4.320 0.000 0.000 0.207 465 K C 2.529 179.017 176.600 -0.187 0.000 1.049 465 K CA 1.572 57.796 56.287 -0.104 0.000 0.931 465 K CB -0.215 32.255 32.500 -0.050 0.000 0.714 465 K HN 0.638 nan 8.250 nan 0.000 0.440 466 S N 1.143 116.704 115.700 -0.232 0.000 2.382 466 S HA -0.106 4.364 4.470 0.000 0.000 0.228 466 S C 1.654 176.020 174.600 -0.390 0.000 1.027 466 S CA 1.073 59.111 58.200 -0.270 0.000 0.991 466 S CB -0.022 63.040 63.200 -0.230 0.000 0.823 466 S HN 0.130 nan 8.310 nan 0.000 0.469 467 K N 0.569 120.588 120.400 -0.636 0.000 2.444 467 K HA 0.207 4.527 4.320 0.000 0.000 0.193 467 K C 1.398 177.598 176.600 -0.667 0.000 1.024 467 K CA 0.637 56.473 56.287 -0.750 0.000 1.077 467 K CB -0.132 31.667 32.500 -1.169 0.000 0.833 467 K HN 0.648 nan 8.250 nan 0.000 0.517 468 G N 1.277 109.798 108.800 -0.466 0.000 2.159 468 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 468 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 468 G C 0.584 175.420 174.900 -0.107 0.000 0.977 468 G CA 0.254 45.210 45.100 -0.241 0.000 0.652 468 G HN 0.205 nan 8.290 nan 0.000 0.531 469 Y N -0.020 120.239 120.300 -0.069 0.000 2.224 469 Y HA 0.231 4.781 4.550 0.000 0.000 0.289 469 Y C 1.958 177.831 175.900 -0.045 0.000 1.146 469 Y CA 0.883 58.950 58.100 -0.056 0.000 1.182 469 Y CB -0.680 37.733 38.460 -0.079 0.000 0.983 469 Y HN 0.770 nan 8.280 nan 0.000 0.524 470 V N -1.476 118.483 119.914 0.075 0.000 2.914 470 V HA 0.695 4.815 4.120 0.000 0.000 0.314 470 V C -0.900 175.189 176.094 -0.008 0.000 1.084 470 V CA -1.228 61.090 62.300 0.030 0.000 0.963 470 V CB 2.069 33.913 31.823 0.035 0.000 1.025 470 V HN 0.156 nan 8.190 nan 0.000 0.432 471 Q N 0.770 120.559 119.800 -0.017 0.000 2.587 471 Q HA 0.644 4.984 4.340 0.000 0.000 0.293 471 Q C -0.539 175.441 176.000 -0.035 0.000 1.083 471 Q CA -0.894 54.892 55.803 -0.028 0.000 0.792 471 Q CB 1.457 30.178 28.738 -0.029 0.000 1.484 471 Q HN 0.880 nan 8.270 nan 0.000 0.446 472 T N -1.221 113.312 114.554 -0.035 0.000 2.940 472 T HA 0.388 4.738 4.350 0.000 0.000 0.309 472 T C 1.120 175.784 174.700 -0.061 0.000 1.056 472 T CA 0.303 62.380 62.100 -0.038 0.000 1.137 472 T CB 0.508 69.359 68.868 -0.028 0.000 0.976 472 T HN 1.084 nan 8.240 nan 0.000 0.547 473 G N 1.752 110.505 108.800 -0.079 0.000 2.195 473 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 473 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 473 G C -0.163 174.593 174.900 -0.240 0.000 0.984 473 G CA -0.054 44.965 45.100 -0.134 0.000 0.633 473 G HN 0.791 nan 8.290 nan 0.000 0.525 474 D N -0.090 120.201 120.400 -0.183 0.000 2.344 474 D HA 0.521 5.161 4.640 0.000 0.000 0.244 474 D C 0.156 176.347 176.300 -0.182 0.000 1.134 474 D CA 0.051 53.926 54.000 -0.208 0.000 0.930 474 D CB 0.377 41.129 40.800 -0.080 0.000 1.175 474 D HN 0.134 nan 8.370 nan 0.000 0.437 475 Y N 0.083 120.378 120.300 -0.009 0.000 2.308 475 Y HA 0.295 4.845 4.550 -0.000 0.000 0.329 475 Y C 0.451 176.340 175.900 -0.018 0.000 1.111 475 Y CA -0.993 57.099 58.100 -0.014 0.000 1.179 475 Y CB 1.268 39.715 38.460 -0.020 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 5.261 4.460 0.000 0.000 0.321 476 C C -0.823 174.192 174.990 0.041 0.000 1.233 476 C CA -0.661 58.404 59.018 0.078 0.000 1.440 476 C CB -0.312 27.467 27.740 0.064 0.000 2.110 476 C HN 0.619 nan 8.230 nan 0.000 0.473 477 V N 6.902 126.816 119.914 0.000 0.000 2.407 477 V HA 0.530 4.650 4.120 0.000 0.000 0.278 477 V C -0.040 176.034 176.094 -0.034 0.000 1.037 477 V CA -0.188 62.091 62.300 -0.036 0.000 0.900 477 V CB 1.497 33.280 31.823 -0.066 0.000 0.983 477 V HN 0.742 nan 8.190 nan 0.000 0.459 478 V N 6.657 126.543 119.914 -0.046 0.000 2.604 478 V HA 0.575 4.695 4.120 0.000 0.000 0.305 478 V C -0.374 175.647 176.094 -0.122 0.000 1.043 478 V CA -0.492 61.786 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 0.690 nan 8.190 nan 0.000 0.429 479 I N 5.498 126.014 120.570 -0.089 0.000 2.447 479 I HA 0.711 4.881 4.170 0.000 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 1.651 39.616 38.000 -0.059 0.000 1.245 479 I HN 1.031 nan 8.210 nan 0.000 0.434 480 H N 3.880 122.918 119.070 -0.053 0.000 2.888 480 H HA 0.792 5.348 4.556 0.000 0.000 0.267 480 H C -0.969 174.304 175.328 -0.091 0.000 1.482 480 H CA -1.008 55.001 56.048 -0.066 0.000 1.165 480 H CB 0.466 30.183 29.762 -0.075 0.000 1.866 480 H HN 0.541 nan 8.280 nan 0.000 0.599 481 A N 0.390 123.273 122.820 0.105 0.000 2.313 481 A HA 0.420 4.740 4.320 0.000 0.000 0.261 481 A C -0.126 177.491 177.584 0.055 0.000 1.090 481 A CA 0.160 52.186 52.037 -0.017 0.000 0.807 481 A CB -0.296 18.642 19.000 -0.103 0.000 1.055 481 A HN 0.810 nan 8.150 nan 0.000 0.492 482 D N -1.048 119.305 120.400 -0.078 0.000 2.440 482 D HA 0.126 4.766 4.640 0.000 0.000 0.269 482 D C 0.791 177.028 176.300 -0.105 0.000 1.249 482 D CA -0.071 53.833 54.000 -0.160 0.000 1.055 482 D CB -0.091 40.612 40.800 -0.162 0.000 1.104 482 D HN 0.466 nan 8.370 nan 0.000 0.561 483 H N -0.961 118.099 119.070 -0.017 0.000 2.389 483 H HA -0.027 4.529 4.556 0.000 0.000 0.299 483 H C 1.766 177.073 175.328 -0.036 0.000 1.081 483 H CA 1.346 57.377 56.048 -0.027 0.000 1.345 483 H CB -0.079 29.670 29.762 -0.022 0.000 1.393 483 H HN 0.473 nan 8.280 nan 0.000 0.520 484 K N 0.832 121.276 120.400 0.074 0.000 2.031 484 K HA -0.005 4.315 4.320 0.000 0.000 0.205 484 K C 0.428 177.013 176.600 -0.025 0.000 1.049 484 K CA 0.279 56.578 56.287 0.021 0.000 0.939 484 K CB 0.178 32.686 32.500 0.014 0.000 0.717 484 K HN -0.072 nan 8.250 nan 0.000 0.438 485 V N 3.221 123.090 119.914 -0.075 0.000 2.637 485 V HA 0.032 4.152 4.120 0.000 0.000 0.296 485 V C 0.022 176.011 176.094 -0.174 0.000 1.046 485 V CA 0.211 62.416 62.300 -0.158 0.000 1.066 485 V CB 1.119 32.760 31.823 -0.304 0.000 0.968 485 V HN 0.206 nan 8.190 nan 0.000 0.483 486 K N 2.702 123.013 120.400 -0.149 0.000 2.371 486 K HA 0.630 4.950 4.320 0.000 0.000 0.251 486 K C 0.770 177.343 176.600 -0.044 0.000 0.934 486 K CA 0.035 56.268 56.287 -0.091 0.000 0.798 486 K CB 1.732 34.211 32.500 -0.035 0.000 1.204 486 K HN 0.903 nan 8.250 nan 0.000 0.427 487 G N 1.567 110.362 108.800 -0.009 0.000 2.213 487 G HA2 -0.280 3.680 3.960 0.000 0.000 0.236 487 G HA3 -0.280 3.680 3.960 0.000 0.000 0.236 487 G C -0.346 174.674 174.900 0.201 0.000 0.991 487 G CA 0.814 45.971 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 0.013 0.000 2.725 488 Y HA 0.778 5.328 4.550 0.000 0.000 0.333 488 Y C -0.330 175.579 175.900 0.014 0.000 1.242 488 Y CA -1.270 56.839 58.100 0.014 0.000 1.059 488 Y CB 0.674 39.142 38.460 0.013 0.000 1.306 488 Y HN 0.984 nan 8.280 nan 0.000 0.454 489 A N 1.278 124.163 122.820 0.108 0.000 2.260 489 A HA 0.395 4.715 4.320 0.000 0.000 0.314 489 A C -0.214 177.403 177.584 0.055 0.000 1.257 489 A CA -0.348 51.688 52.037 -0.001 0.000 0.871 489 A CB -0.494 18.526 19.000 0.032 0.000 1.166 489 A HN 0.960 nan 8.150 nan 0.000 0.522 490 N N 1.631 120.281 118.700 -0.085 0.000 2.203 490 N HA 0.103 4.843 4.740 0.000 0.000 0.207 490 N C 0.090 175.570 175.510 -0.049 0.000 1.130 490 N CA -0.214 52.838 53.050 0.004 0.000 0.861 490 N CB 0.402 38.874 38.487 -0.024 0.000 1.005 490 N HN 0.669 nan 8.380 nan 0.000 0.507 491 Q N 0.454 120.187 119.800 -0.111 0.000 2.372 491 Q HA 0.327 4.667 4.340 0.000 0.000 0.273 491 Q C -1.707 174.164 176.000 -0.216 0.000 1.078 491 Q CA -0.709 54.992 55.803 -0.170 0.000 0.806 491 Q CB 2.471 31.071 28.738 -0.229 0.000 1.332 491 Q HN 0.102 nan 8.270 nan 0.000 0.435 492 T N 2.330 116.778 114.554 -0.178 0.000 2.876 492 T HA 0.713 5.063 4.350 0.000 0.000 0.289 492 T C -1.467 173.137 174.700 -0.160 0.000 1.014 492 T CA -0.478 61.519 62.100 -0.173 0.000 0.986 492 T CB 0.897 69.696 68.868 -0.115 0.000 1.021 492 T HN 0.621 nan 8.240 nan 0.000 0.458 493 R N 3.157 123.565 120.500 -0.154 0.000 2.628 493 R HA 0.602 4.942 4.340 0.000 0.000 0.288 493 R C -0.888 175.362 176.300 -0.084 0.000 0.980 493 R CA -0.698 55.337 56.100 -0.109 0.000 0.891 493 R CB 1.950 32.194 30.300 -0.093 0.000 1.188 493 R HN 0.520 nan 8.270 nan 0.000 0.450 494 I N 4.948 125.466 120.570 -0.086 0.000 2.307 494 I HA 0.251 4.421 4.170 0.000 0.000 0.289 494 I C -0.655 175.445 176.117 -0.028 0.000 1.021 494 I CA -0.717 60.528 61.300 -0.091 0.000 1.224 494 I CB 0.597 38.476 38.000 -0.201 0.000 1.376 494 I HN 0.343 nan 8.210 nan 0.000 0.470 495 L N 5.765 127.009 121.223 0.035 0.000 2.334 495 L HA 0.647 4.987 4.340 0.000 0.000 0.276 495 L C -0.558 176.405 176.870 0.155 0.000 1.014 495 L CA -0.900 53.988 54.840 0.079 0.000 0.815 495 L CB 0.944 43.034 42.059 0.052 0.000 1.268 495 L HN 0.301 nan 8.230 nan 0.000 0.428 496 L N 3.169 124.482 121.223 0.149 0.000 2.349 496 L HA 0.587 4.927 4.340 0.000 0.000 0.275 496 L C -0.056 176.845 176.870 0.052 0.000 1.115 496 L CA -0.057 54.855 54.840 0.120 0.000 0.820 496 L CB 1.564 43.681 42.059 0.095 0.000 1.135 496 L HN 0.640 nan 8.230 nan 0.000 0.445 497 V N 2.783 122.707 119.914 0.016 0.000 2.439 497 V HA 0.699 4.819 4.120 0.000 0.000 0.282 497 V C -0.276 175.815 176.094 -0.005 0.000 1.039 497 V CA -0.352 61.954 62.300 0.010 0.000 0.913 497 V CB 1.249 33.079 31.823 0.012 0.000 0.983 497 V HN 0.934 nan 8.190 nan 0.000 0.460 498 E N 0.000 120.202 120.200 0.003 0.000 2.725 498 E HA 0.000 4.350 4.350 0.000 0.000 0.291 498 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 498 E CB 0.000 29.702 29.700 0.003 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440