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 3hqn_1_D DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH ADHXXXXXAN 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 0.000 174.628 174.600 0.046 0.000 1.055 1 S CA 0.000 58.211 58.200 0.018 0.000 1.107 1 S CB 0.000 63.225 63.200 0.042 0.000 0.593 2 Q N 1.821 121.632 119.800 0.018 0.000 2.173 2 Q HA -0.084 4.252 4.340 -0.007 0.000 0.208 2 Q C 1.782 177.810 176.000 0.047 0.000 0.989 2 Q CA 2.426 58.246 55.803 0.029 0.000 0.872 2 Q CB -0.629 28.091 28.738 -0.030 0.000 0.909 2 Q HN 0.784 nan 8.270 nan 0.000 0.420 3 L N -0.757 120.474 121.223 0.014 0.000 2.012 3 L HA -0.182 4.154 4.340 -0.007 0.000 0.210 3 L C 2.035 178.920 176.870 0.026 0.000 1.073 3 L CA 1.789 56.631 54.840 0.004 0.000 0.748 3 L CB -0.562 41.491 42.059 -0.010 0.000 0.891 3 L HN 0.316 nan 8.230 nan 0.000 0.431 4 A N -1.226 121.621 122.820 0.045 0.000 1.930 4 A HA -0.302 4.014 4.320 -0.007 0.000 0.217 4 A C 2.033 179.660 177.584 0.072 0.000 1.175 4 A CA 1.735 53.800 52.037 0.046 0.000 0.627 4 A CB -0.957 18.072 19.000 0.048 0.000 0.815 4 A HN 0.735 nan 8.150 nan 0.000 0.443 5 H N 0.467 119.541 119.070 0.007 0.000 2.389 5 H HA -0.075 4.477 4.556 -0.006 0.000 0.299 5 H C 1.921 177.249 175.328 0.001 0.000 1.081 5 H CA 1.789 57.847 56.048 0.017 0.000 1.345 5 H CB -0.034 29.754 29.762 0.043 0.000 1.393 5 H HN 0.411 nan 8.280 nan 0.000 0.520 6 N N 0.423 119.156 118.700 0.054 0.000 2.149 6 N HA -0.146 4.590 4.740 -0.007 0.000 0.188 6 N C 1.901 177.371 175.510 -0.066 0.000 1.019 6 N CA 1.329 54.363 53.050 -0.026 0.000 0.857 6 N CB -0.338 38.130 38.487 -0.032 0.000 0.997 6 N HN 0.428 nan 8.380 nan 0.000 0.426 7 L N 0.402 121.596 121.223 -0.049 0.000 2.275 7 L HA -0.081 4.255 4.340 -0.007 0.000 0.215 7 L C 2.092 178.923 176.870 -0.066 0.000 1.119 7 L CA 1.377 56.189 54.840 -0.046 0.000 0.790 7 L CB -0.782 41.261 42.059 -0.026 0.000 0.919 7 L HN 0.313 nan 8.230 nan 0.000 0.443 8 T N -3.205 111.281 114.554 -0.112 0.000 3.065 8 T HA 0.192 4.538 4.350 -0.007 0.000 0.252 8 T C 0.745 175.361 174.700 -0.139 0.000 1.099 8 T CA -0.187 61.841 62.100 -0.121 0.000 1.063 8 T CB -0.108 68.660 68.868 -0.167 0.000 0.948 8 T HN 0.035 nan 8.240 nan 0.000 0.506 9 L N 1.867 122.994 121.223 -0.161 0.000 2.417 9 L HA 0.497 4.833 4.340 -0.007 0.000 0.268 9 L C 0.350 177.161 176.870 -0.098 0.000 1.158 9 L CA -0.538 54.217 54.840 -0.142 0.000 0.819 9 L CB 1.296 43.279 42.059 -0.128 0.000 1.112 9 L HN 0.155 nan 8.230 nan 0.000 0.458 10 S N 1.534 117.180 115.700 -0.091 0.000 2.561 10 S HA 0.364 4.830 4.470 -0.007 0.000 0.303 10 S C 0.700 175.168 174.600 -0.220 0.000 1.110 10 S CA -0.839 57.289 58.200 -0.120 0.000 1.034 10 S CB 1.146 64.340 63.200 -0.012 0.000 1.010 10 S HN 0.526 nan 8.310 nan 0.000 0.482 11 I N 1.476 121.762 120.570 -0.473 0.000 2.916 11 I HA 0.107 4.273 4.170 -0.007 0.000 0.267 11 I C 0.426 176.242 176.117 -0.502 0.000 1.263 11 I CA 1.161 62.145 61.300 -0.528 0.000 1.471 11 I CB -0.408 37.234 38.000 -0.597 0.000 1.089 11 I HN 0.466 nan 8.210 nan 0.000 0.468 12 F N 0.885 120.846 119.950 0.018 0.000 2.765 12 F HA 0.282 4.806 4.527 -0.006 0.000 0.302 12 F C 0.805 176.616 175.800 0.017 0.000 1.111 12 F CA -0.720 57.290 58.000 0.017 0.000 1.359 12 F CB -0.863 38.145 39.000 0.013 0.000 1.097 12 F HN 0.018 nan 8.300 nan 0.000 0.577 13 D N 1.434 121.892 120.400 0.096 0.000 2.344 13 D HA 0.214 4.850 4.640 -0.007 0.000 0.244 13 D C -1.937 174.399 176.300 0.061 0.000 1.134 13 D CA -1.224 52.820 54.000 0.074 0.000 0.930 13 D CB 0.392 41.215 40.800 0.039 0.000 1.175 13 D HN -0.039 nan 8.370 nan 0.000 0.437 14 P HA 0.069 nan 4.420 nan 0.000 0.272 14 P C -0.240 177.084 177.300 0.040 0.000 1.223 14 P CA -0.534 62.596 63.100 0.051 0.000 0.784 14 P CB 0.443 32.173 31.700 0.050 0.000 0.923 15 V N -1.008 118.926 119.914 0.034 0.000 3.385 15 V HA 0.589 4.705 4.120 -0.007 0.000 0.301 15 V C 0.555 176.659 176.094 0.017 0.000 1.082 15 V CA -0.942 61.368 62.300 0.017 0.000 1.085 15 V CB -0.561 31.265 31.823 0.005 0.000 1.152 15 V HN 0.711 nan 8.190 nan 0.000 0.465 16 A N 1.202 124.012 122.820 -0.016 0.000 2.409 16 A HA 0.213 4.529 4.320 -0.007 0.000 0.246 16 A C 1.047 178.651 177.584 0.034 0.000 1.099 16 A CA 0.247 52.276 52.037 -0.014 0.000 0.789 16 A CB -0.595 18.307 19.000 -0.164 0.000 1.053 16 A HN 1.189 nan 8.150 nan 0.000 0.503 17 N N -1.187 117.594 118.700 0.134 0.000 2.370 17 N HA 0.234 4.970 4.740 -0.007 0.000 0.198 17 N C -0.474 175.237 175.510 0.335 0.000 1.156 17 N CA 0.123 53.300 53.050 0.212 0.000 0.839 17 N CB -0.079 38.550 38.487 0.236 0.000 0.989 17 N HN 0.727 nan 8.380 nan 0.000 0.468 18 Y N -2.189 118.151 120.300 0.067 0.000 2.592 18 Y HA 0.463 5.009 4.550 -0.007 0.000 0.334 18 Y C -1.442 174.469 175.900 0.018 0.000 1.136 18 Y CA -1.647 56.489 58.100 0.061 0.000 1.042 18 Y CB 1.030 39.455 38.460 -0.059 0.000 1.325 18 Y HN -0.161 nan 8.280 nan 0.000 0.457 19 R N 2.303 122.783 120.500 -0.034 0.000 2.338 19 R HA 0.785 5.121 4.340 -0.007 0.000 0.317 19 R C -0.222 176.051 176.300 -0.045 0.000 0.968 19 R CA 0.138 56.151 56.100 -0.145 0.000 0.849 19 R CB 1.719 31.997 30.300 -0.036 0.000 1.128 19 R HN 1.032 nan 8.270 nan 0.000 0.448 20 A N 4.183 126.916 122.820 -0.145 0.000 1.911 20 A HA 0.248 4.564 4.320 -0.007 0.000 0.212 20 A C 0.885 178.465 177.584 -0.007 0.000 1.189 20 A CA 0.774 52.823 52.037 0.020 0.000 0.639 20 A CB -0.210 18.797 19.000 0.010 0.000 0.839 20 A HN 0.778 nan 8.150 nan 0.000 0.449 21 A N 0.535 123.317 122.820 -0.064 0.000 2.425 21 A HA 0.511 4.827 4.320 -0.007 0.000 0.242 21 A C 0.251 177.822 177.584 -0.022 0.000 1.077 21 A CA -0.191 51.811 52.037 -0.059 0.000 0.781 21 A CB 0.167 19.109 19.000 -0.097 0.000 1.020 21 A HN 0.390 nan 8.150 nan 0.000 0.494 22 R N 0.498 120.991 120.500 -0.012 0.000 2.664 22 R HA 0.577 4.913 4.340 -0.007 0.000 0.286 22 R C -1.174 175.132 176.300 0.009 0.000 0.967 22 R CA -0.510 55.597 56.100 0.012 0.000 0.933 22 R CB 1.340 31.657 30.300 0.027 0.000 1.146 22 R HN 0.669 nan 8.270 nan 0.000 0.468 23 I N 3.452 124.036 120.570 0.023 0.000 2.339 23 I HA 0.376 4.542 4.170 -0.007 0.000 0.290 23 I C 0.122 176.269 176.117 0.051 0.000 0.994 23 I CA -0.498 60.818 61.300 0.026 0.000 1.191 23 I CB 1.313 39.327 38.000 0.023 0.000 1.343 23 I HN 0.299 nan 8.210 nan 0.000 0.458 24 I N 5.615 126.223 120.570 0.063 0.000 2.359 24 I HA 0.359 4.525 4.170 -0.007 0.000 0.294 24 I C -0.592 175.582 176.117 0.095 0.000 0.987 24 I CA -0.338 61.025 61.300 0.104 0.000 1.225 24 I CB 1.272 39.368 38.000 0.161 0.000 1.366 24 I HN 0.527 nan 8.210 nan 0.000 0.466 25 C N 3.712 123.069 119.300 0.096 0.000 2.417 25 C HA 0.494 4.950 4.460 -0.007 0.000 0.324 25 C C 0.487 175.539 174.990 0.103 0.000 1.240 25 C CA -0.601 58.469 59.018 0.087 0.000 1.632 25 C CB 1.334 29.115 27.740 0.069 0.000 2.241 25 C HN 0.681 nan 8.230 nan 0.000 0.499 26 T N 4.437 119.055 114.554 0.107 0.000 2.817 26 T HA 0.375 4.721 4.350 -0.007 0.000 0.293 26 T C 0.161 174.932 174.700 0.119 0.000 0.964 26 T CA -0.157 62.020 62.100 0.127 0.000 1.085 26 T CB 0.253 69.200 68.868 0.132 0.000 0.921 26 T HN 0.358 nan 8.240 nan 0.000 0.502 27 I N 3.298 123.952 120.570 0.140 0.000 2.342 27 I HA 0.583 4.749 4.170 -0.007 0.000 0.291 27 I C 0.925 177.157 176.117 0.193 0.000 1.010 27 I CA -0.051 61.332 61.300 0.139 0.000 1.308 27 I CB 0.462 38.536 38.000 0.123 0.000 1.400 27 I HN 0.823 nan 8.210 nan 0.000 0.488 28 G N 7.172 116.070 108.800 0.164 0.000 2.846 28 G HA2 0.479 4.435 3.960 -0.007 0.000 0.299 28 G HA3 0.479 4.435 3.960 -0.007 0.000 0.299 28 G C -2.486 172.514 174.900 0.167 0.000 1.242 28 G CA -0.296 44.928 45.100 0.207 0.000 0.800 28 G HN 0.270 nan 8.290 nan 0.000 0.538 29 P HA 0.005 nan 4.420 nan 0.000 0.220 29 P C 1.708 179.047 177.300 0.064 0.000 1.148 29 P CA 1.376 64.540 63.100 0.107 0.000 0.803 29 P CB 0.142 31.886 31.700 0.073 0.000 0.782 30 S N -0.998 114.733 115.700 0.052 0.000 2.481 30 S HA -0.037 4.429 4.470 -0.007 0.000 0.231 30 S C 1.426 176.045 174.600 0.031 0.000 0.996 30 S CA 1.710 59.928 58.200 0.030 0.000 0.942 30 S CB -0.693 62.517 63.200 0.017 0.000 0.768 30 S HN 0.419 nan 8.310 nan 0.000 0.520 31 T N -2.337 112.243 114.554 0.043 0.000 3.130 31 T HA 0.270 4.616 4.350 -0.007 0.000 0.288 31 T C 1.005 175.721 174.700 0.028 0.000 0.936 31 T CA -0.383 61.739 62.100 0.037 0.000 0.897 31 T CB 0.059 68.955 68.868 0.047 0.000 1.178 31 T HN 0.183 nan 8.240 nan 0.000 0.543 32 Q N 2.274 122.087 119.800 0.021 0.000 2.378 32 Q HA 0.089 4.425 4.340 -0.007 0.000 0.205 32 Q C 0.927 176.907 176.000 -0.034 0.000 0.954 32 Q CA 0.392 56.182 55.803 -0.021 0.000 0.901 32 Q CB 0.094 28.784 28.738 -0.079 0.000 0.981 32 Q HN 0.692 nan 8.270 nan 0.000 0.483 33 S N -1.287 114.404 115.700 -0.015 0.000 2.584 33 S HA 0.051 4.517 4.470 -0.007 0.000 0.270 33 S C 1.360 175.953 174.600 -0.011 0.000 1.346 33 S CA -0.472 57.718 58.200 -0.016 0.000 1.018 33 S CB 1.308 64.505 63.200 -0.006 0.000 0.899 33 S HN 0.085 nan 8.310 nan 0.000 0.542 34 V N 1.743 121.650 119.914 -0.012 0.000 2.252 34 V HA -0.177 3.939 4.120 -0.007 0.000 0.249 34 V C 2.807 178.902 176.094 0.001 0.000 1.056 34 V CA 2.266 64.562 62.300 -0.007 0.000 1.022 34 V CB -1.042 30.776 31.823 -0.008 0.000 0.641 34 V HN 0.859 nan 8.190 nan 0.000 0.445 35 E N 0.236 120.438 120.200 0.002 0.000 2.085 35 E HA -0.230 4.116 4.350 -0.007 0.000 0.194 35 E C 2.348 178.955 176.600 0.012 0.000 0.994 35 E CA 1.695 58.100 56.400 0.007 0.000 0.801 35 E CB -0.737 28.968 29.700 0.007 0.000 0.743 35 E HN 0.596 nan 8.360 nan 0.000 0.453 36 A N 0.979 123.806 122.820 0.011 0.000 1.902 36 A HA -0.138 4.178 4.320 -0.007 0.000 0.217 36 A C 2.422 180.018 177.584 0.020 0.000 1.181 36 A CA 1.176 53.224 52.037 0.017 0.000 0.623 36 A CB -0.710 18.299 19.000 0.016 0.000 0.818 36 A HN 0.204 nan 8.150 nan 0.000 0.443 37 L N -0.753 120.480 121.223 0.016 0.000 2.141 37 L HA -0.188 4.148 4.340 -0.007 0.000 0.209 37 L C 2.545 179.428 176.870 0.021 0.000 1.094 37 L CA 1.488 56.339 54.840 0.019 0.000 0.763 37 L CB -0.345 41.721 42.059 0.011 0.000 0.908 37 L HN 0.368 nan 8.230 nan 0.000 0.437 38 K N -0.169 120.241 120.400 0.018 0.000 2.057 38 K HA -0.091 4.225 4.320 -0.007 0.000 0.206 38 K C 2.159 178.774 176.600 0.026 0.000 1.050 38 K CA 1.244 57.543 56.287 0.020 0.000 0.935 38 K CB -0.456 32.054 32.500 0.017 0.000 0.715 38 K HN 0.380 nan 8.250 nan 0.000 0.439 39 G N 1.638 110.454 108.800 0.026 0.000 2.418 39 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.217 39 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.217 39 G C 1.407 176.330 174.900 0.037 0.000 1.158 39 G CA 0.482 45.601 45.100 0.032 0.000 0.771 39 G HN 0.019 nan 8.290 nan 0.000 0.545 40 L N 0.807 122.052 121.223 0.037 0.000 1.994 40 L HA 0.051 4.387 4.340 -0.007 0.000 0.208 40 L C 2.931 179.826 176.870 0.042 0.000 1.071 40 L CA 1.057 55.922 54.840 0.042 0.000 0.745 40 L CB -0.954 41.130 42.059 0.041 0.000 0.892 40 L HN 0.231 nan 8.230 nan 0.000 0.431 41 I N -0.989 119.604 120.570 0.038 0.000 2.163 41 I HA -0.377 3.789 4.170 -0.007 0.000 0.243 41 I C 2.479 178.621 176.117 0.043 0.000 1.085 41 I CA 1.319 62.642 61.300 0.039 0.000 1.347 41 I CB -0.359 37.661 38.000 0.034 0.000 1.044 41 I HN 0.400 nan 8.210 nan 0.000 0.408 42 Q N 0.103 119.928 119.800 0.040 0.000 2.224 42 Q HA -0.126 4.210 4.340 -0.007 0.000 0.203 42 Q C 2.323 178.350 176.000 0.045 0.000 0.970 42 Q CA 1.518 57.346 55.803 0.041 0.000 0.865 42 Q CB -0.067 28.693 28.738 0.036 0.000 0.922 42 Q HN 0.440 nan 8.270 nan 0.000 0.445 43 S N -0.878 114.849 115.700 0.046 0.000 2.453 43 S HA 0.022 4.488 4.470 -0.007 0.000 0.231 43 S C 1.263 175.893 174.600 0.051 0.000 1.005 43 S CA 0.947 59.177 58.200 0.050 0.000 0.949 43 S CB 0.402 63.634 63.200 0.054 0.000 0.774 43 S HN 0.646 nan 8.310 nan 0.000 0.510 44 G N 0.803 109.633 108.800 0.050 0.000 2.276 44 G HA2 -0.134 3.822 3.960 -0.007 0.000 0.177 44 G HA3 -0.134 3.822 3.960 -0.007 0.000 0.177 44 G C -0.048 174.881 174.900 0.048 0.000 1.017 44 G CA -0.296 44.834 45.100 0.050 0.000 0.750 44 G HN 0.374 nan 8.290 nan 0.000 0.506 45 M N 1.382 121.011 119.600 0.048 0.000 2.228 45 M HA 0.553 5.029 4.480 -0.007 0.000 0.351 45 M C 0.945 177.274 176.300 0.049 0.000 1.233 45 M CA 0.704 56.033 55.300 0.049 0.000 1.129 45 M CB 0.964 33.593 32.600 0.048 0.000 1.604 45 M HN -0.036 nan 8.290 nan 0.000 0.457 46 S N 3.102 118.833 115.700 0.052 0.000 2.524 46 S HA 0.257 4.723 4.470 -0.007 0.000 0.222 46 S C -0.368 174.261 174.600 0.047 0.000 1.040 46 S CA -0.365 57.865 58.200 0.050 0.000 0.915 46 S CB 0.659 63.892 63.200 0.054 0.000 0.831 46 S HN 0.632 nan 8.310 nan 0.000 0.492 47 V N 1.632 121.581 119.914 0.057 0.000 2.686 47 V HA 0.750 4.866 4.120 -0.007 0.000 0.306 47 V C -0.767 175.361 176.094 0.057 0.000 1.065 47 V CA -1.165 61.170 62.300 0.058 0.000 0.894 47 V CB 1.474 33.359 31.823 0.104 0.000 1.004 47 V HN 0.234 nan 8.190 nan 0.000 0.424 48 A N 4.552 127.388 122.820 0.027 0.000 2.260 48 A HA 0.762 5.078 4.320 -0.007 0.000 0.308 48 A C -0.028 177.561 177.584 0.009 0.000 1.254 48 A CA -0.516 51.541 52.037 0.033 0.000 0.874 48 A CB 0.464 19.478 19.000 0.024 0.000 1.153 48 A HN 0.882 nan 8.150 nan 0.000 0.527 49 R N 3.439 123.971 120.500 0.054 0.000 2.294 49 R HA 0.604 4.940 4.340 -0.007 0.000 0.319 49 R C -0.943 175.417 176.300 0.099 0.000 0.984 49 R CA -0.366 55.755 56.100 0.035 0.000 0.861 49 R CB 0.670 31.072 30.300 0.170 0.000 1.104 49 R HN 0.762 nan 8.270 nan 0.000 0.451 50 M N 3.811 123.463 119.600 0.087 0.000 2.129 50 M HA 0.191 4.667 4.480 -0.007 0.000 0.348 50 M C -0.301 176.141 176.300 0.237 0.000 1.116 50 M CA -0.775 54.658 55.300 0.223 0.000 1.022 50 M CB 1.522 34.291 32.600 0.283 0.000 1.599 50 M HN 0.461 nan 8.290 nan 0.000 0.449 51 N N 2.654 121.521 118.700 0.279 0.000 2.439 51 N HA 0.150 4.886 4.740 -0.007 0.000 0.243 51 N C -0.432 175.235 175.510 0.263 0.000 1.088 51 N CA -0.070 53.134 53.050 0.257 0.000 0.940 51 N CB 0.225 38.852 38.487 0.234 0.000 1.180 51 N HN 0.461 nan 8.380 nan 0.000 0.505 52 F N 1.306 121.215 119.950 -0.068 0.000 2.804 52 F HA 0.096 4.620 4.527 -0.006 0.000 0.303 52 F C 2.086 177.875 175.800 -0.018 0.000 1.154 52 F CA 0.086 58.040 58.000 -0.077 0.000 1.401 52 F CB -0.163 38.759 39.000 -0.130 0.000 1.106 52 F HN 0.443 nan 8.300 nan 0.000 0.568 53 S N -1.421 114.321 115.700 0.071 0.000 2.400 53 S HA -0.144 4.322 4.470 -0.007 0.000 0.232 53 S C 0.325 174.635 174.600 -0.483 0.000 1.025 53 S CA 1.185 59.270 58.200 -0.191 0.000 0.993 53 S CB -0.430 62.616 63.200 -0.258 0.000 0.808 53 S HN 0.424 nan 8.310 nan 0.000 0.478 54 H N -1.182 117.926 119.070 0.063 0.000 2.797 54 H HA 0.613 5.165 4.556 -0.007 0.000 0.372 54 H C 0.315 175.611 175.328 -0.054 0.000 1.168 54 H CA -0.025 56.012 56.048 -0.019 0.000 1.163 54 H CB 1.567 31.288 29.762 -0.068 0.000 1.778 54 H HN 0.288 nan 8.280 nan 0.000 0.551 55 G N 0.566 109.326 108.800 -0.067 0.000 2.719 55 G HA2 -0.029 3.927 3.960 -0.007 0.000 0.686 55 G HA3 -0.029 3.927 3.960 -0.007 0.000 0.686 55 G C -0.173 174.593 174.900 -0.223 0.000 1.201 55 G CA -0.451 44.443 45.100 -0.343 0.000 0.768 55 G HN 0.886 nan 8.290 nan 0.000 0.629 56 S N 0.370 115.948 115.700 -0.203 0.000 2.645 56 S HA 0.472 4.938 4.470 -0.007 0.000 0.266 56 S C 1.276 175.848 174.600 -0.047 0.000 1.258 56 S CA 0.414 58.553 58.200 -0.101 0.000 0.990 56 S CB 0.969 64.122 63.200 -0.078 0.000 0.967 56 S HN 0.772 nan 8.310 nan 0.000 0.556 57 H N 0.193 119.113 119.070 -0.250 0.000 2.390 57 H HA -0.167 4.385 4.556 -0.007 0.000 0.298 57 H C 2.200 177.420 175.328 -0.181 0.000 1.106 57 H CA 1.850 57.646 56.048 -0.419 0.000 1.297 57 H CB 0.055 29.388 29.762 -0.714 0.000 1.375 57 H HN 0.913 nan 8.280 nan 0.000 0.509 58 E N 0.789 121.005 120.200 0.028 0.000 2.077 58 E HA -0.237 4.109 4.350 -0.007 0.000 0.193 58 E C 2.041 178.654 176.600 0.022 0.000 0.989 58 E CA 0.956 57.383 56.400 0.045 0.000 0.800 58 E CB -0.294 29.422 29.700 0.027 0.000 0.746 58 E HN 0.510 nan 8.360 nan 0.000 0.452 59 Y N 0.980 121.188 120.300 -0.153 0.000 2.128 59 Y HA -0.269 4.277 4.550 -0.007 0.000 0.284 59 Y C 2.219 177.976 175.900 -0.237 0.000 1.154 59 Y CA 2.350 60.306 58.100 -0.241 0.000 1.149 59 Y CB -0.158 38.061 38.460 -0.403 0.000 0.976 59 Y HN 0.232 nan 8.280 nan 0.000 0.505 60 H N -1.044 118.065 119.070 0.065 0.000 2.462 60 H HA -0.092 4.460 4.556 -0.006 0.000 0.292 60 H C 2.041 177.459 175.328 0.148 0.000 1.049 60 H CA 1.398 57.495 56.048 0.080 0.000 1.334 60 H CB -0.204 29.586 29.762 0.047 0.000 1.404 60 H HN 0.383 nan 8.280 nan 0.000 0.544 61 Q N 0.763 120.731 119.800 0.281 0.000 2.124 61 Q HA -0.092 4.244 4.340 -0.007 0.000 0.202 61 Q C 2.056 178.097 176.000 0.069 0.000 0.977 61 Q CA 1.827 57.777 55.803 0.245 0.000 0.850 61 Q CB -0.197 28.693 28.738 0.254 0.000 0.901 61 Q HN 0.271 nan 8.270 nan 0.000 0.429 62 T N -0.376 114.156 114.554 -0.037 0.000 2.746 62 T HA -0.131 4.215 4.350 -0.007 0.000 0.267 62 T C 1.676 176.306 174.700 -0.116 0.000 1.039 62 T CA 1.743 63.777 62.100 -0.111 0.000 1.142 62 T CB -0.567 68.174 68.868 -0.211 0.000 0.866 62 T HN 0.406 nan 8.240 nan 0.000 0.444 63 T N 2.212 116.679 114.554 -0.145 0.000 2.684 63 T HA -0.020 4.326 4.350 -0.007 0.000 0.267 63 T C 1.978 176.677 174.700 -0.001 0.000 1.036 63 T CA 1.050 63.112 62.100 -0.063 0.000 1.148 63 T CB -0.472 68.403 68.868 0.013 0.000 0.863 63 T HN 0.307 nan 8.240 nan 0.000 0.436 64 I N 1.524 122.117 120.570 0.039 0.000 2.208 64 I HA -0.227 3.939 4.170 -0.007 0.000 0.245 64 I C 2.386 178.499 176.117 -0.006 0.000 1.097 64 I CA 1.071 62.384 61.300 0.022 0.000 1.363 64 I CB -0.348 37.668 38.000 0.027 0.000 1.051 64 I HN 0.195 nan 8.210 nan 0.000 0.413 65 N N 0.825 119.521 118.700 -0.007 0.000 2.171 65 N HA -0.129 4.607 4.740 -0.007 0.000 0.184 65 N C 1.582 177.080 175.510 -0.020 0.000 1.021 65 N CA 1.169 54.210 53.050 -0.015 0.000 0.854 65 N CB -0.625 37.855 38.487 -0.011 0.000 0.994 65 N HN 0.304 nan 8.380 nan 0.000 0.426 66 N N 0.543 119.228 118.700 -0.026 0.000 2.188 66 N HA -0.061 4.675 4.740 -0.007 0.000 0.184 66 N C 1.825 177.326 175.510 -0.016 0.000 1.018 66 N CA 0.408 53.443 53.050 -0.025 0.000 0.858 66 N CB -0.498 37.966 38.487 -0.038 0.000 0.989 66 N HN 0.012 nan 8.380 nan 0.000 0.426 67 V N 1.202 121.108 119.914 -0.014 0.000 2.295 67 V HA -0.197 3.919 4.120 -0.007 0.000 0.246 67 V C 2.229 178.314 176.094 -0.014 0.000 1.049 67 V CA 1.576 63.871 62.300 -0.009 0.000 1.024 67 V CB -0.343 31.477 31.823 -0.006 0.000 0.648 67 V HN 0.258 nan 8.190 nan 0.000 0.447 68 R N -0.500 119.987 120.500 -0.021 0.000 2.096 68 R HA -0.198 4.138 4.340 -0.007 0.000 0.235 68 R C 2.407 178.694 176.300 -0.022 0.000 1.127 68 R CA 1.634 57.717 56.100 -0.028 0.000 0.968 68 R CB -0.288 29.990 30.300 -0.036 0.000 0.861 68 R HN 0.600 nan 8.270 nan 0.000 0.440 69 Q N 0.215 120.005 119.800 -0.018 0.000 2.083 69 Q HA -0.082 4.254 4.340 -0.007 0.000 0.198 69 Q C 2.048 178.043 176.000 -0.009 0.000 0.969 69 Q CA 1.325 57.120 55.803 -0.014 0.000 0.838 69 Q CB -0.011 28.720 28.738 -0.013 0.000 0.900 69 Q HN 0.355 nan 8.270 nan 0.000 0.436 70 A N 0.891 123.707 122.820 -0.006 0.000 1.902 70 A HA -0.132 4.184 4.320 -0.007 0.000 0.217 70 A C 2.254 179.839 177.584 0.003 0.000 1.181 70 A CA 1.761 53.797 52.037 0.000 0.000 0.623 70 A CB -0.910 18.092 19.000 0.003 0.000 0.818 70 A HN 0.542 nan 8.150 nan 0.000 0.443 71 A N -0.279 122.540 122.820 -0.002 0.000 1.898 71 A HA 0.221 4.537 4.320 -0.007 0.000 0.216 71 A C 2.498 180.081 177.584 -0.003 0.000 1.181 71 A CA 1.918 53.955 52.037 -0.001 0.000 0.620 71 A CB -0.977 18.019 19.000 -0.008 0.000 0.819 71 A HN 1.035 nan 8.150 nan 0.000 0.442 72 A N -0.010 122.804 122.820 -0.010 0.000 1.902 72 A HA -0.185 4.131 4.320 -0.007 0.000 0.217 72 A C 1.896 179.480 177.584 -0.000 0.000 1.181 72 A CA 1.670 53.701 52.037 -0.010 0.000 0.623 72 A CB -0.539 18.451 19.000 -0.016 0.000 0.818 72 A HN 0.634 nan 8.150 nan 0.000 0.443 73 E N -0.456 119.745 120.200 0.001 0.000 2.204 73 E HA -0.060 4.286 4.350 -0.007 0.000 0.194 73 E C 1.468 178.075 176.600 0.012 0.000 0.989 73 E CA 0.796 57.200 56.400 0.006 0.000 0.824 73 E CB -0.174 29.529 29.700 0.005 0.000 0.756 73 E HN 0.609 nan 8.360 nan 0.000 0.477 74 L N -0.458 120.774 121.223 0.014 0.000 2.592 74 L HA 0.162 4.498 4.340 -0.007 0.000 0.227 74 L C 1.158 178.045 176.870 0.029 0.000 1.127 74 L CA 0.201 55.055 54.840 0.022 0.000 0.884 74 L CB 0.195 42.270 42.059 0.025 0.000 1.065 74 L HN 0.233 nan 8.230 nan 0.000 0.457 75 G N 1.085 109.900 108.800 0.025 0.000 2.176 75 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.252 75 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.252 75 G C 0.077 175.001 174.900 0.040 0.000 1.024 75 G CA 0.340 45.460 45.100 0.033 0.000 0.755 75 G HN 0.284 nan 8.290 nan 0.000 0.507 76 V N -4.066 115.865 119.914 0.028 0.000 3.126 76 V HA 0.860 4.976 4.120 -0.007 0.000 0.314 76 V C -0.364 175.733 176.094 0.005 0.000 1.138 76 V CA -1.894 60.424 62.300 0.031 0.000 1.034 76 V CB 2.178 34.027 31.823 0.044 0.000 1.075 76 V HN 0.118 nan 8.190 nan 0.000 0.442 77 N N 2.107 120.807 118.700 0.001 0.000 2.417 77 N HA 0.591 5.327 4.740 -0.007 0.000 0.274 77 N C -1.311 174.194 175.510 -0.008 0.000 0.987 77 N CA -0.284 52.753 53.050 -0.023 0.000 0.912 77 N CB 1.799 40.262 38.487 -0.040 0.000 1.177 77 N HN 0.585 nan 8.380 nan 0.000 0.490 78 I N 1.485 122.046 120.570 -0.015 0.000 2.406 78 I HA 0.362 4.528 4.170 -0.007 0.000 0.290 78 I C 0.552 176.659 176.117 -0.018 0.000 0.999 78 I CA -1.050 60.247 61.300 -0.004 0.000 1.124 78 I CB 1.202 39.203 38.000 0.001 0.000 1.289 78 I HN 0.376 nan 8.210 nan 0.000 0.441 79 A N 7.547 130.360 122.820 -0.011 0.000 2.386 79 A HA 0.657 4.973 4.320 -0.007 0.000 0.248 79 A C -0.156 177.400 177.584 -0.047 0.000 1.082 79 A CA -0.119 51.901 52.037 -0.029 0.000 0.789 79 A CB 0.352 19.345 19.000 -0.011 0.000 1.025 79 A HN 0.638 nan 8.150 nan 0.000 0.490 80 I N 1.063 121.583 120.570 -0.083 0.000 2.418 80 I HA 0.518 4.684 4.170 -0.007 0.000 0.287 80 I C 0.267 176.264 176.117 -0.199 0.000 1.008 80 I CA -0.230 61.004 61.300 -0.110 0.000 1.104 80 I CB 1.893 39.839 38.000 -0.089 0.000 1.264 80 I HN 0.688 nan 8.210 nan 0.000 0.438 81 A N 7.251 129.894 122.820 -0.296 0.000 2.331 81 A HA 0.717 5.033 4.320 -0.007 0.000 0.320 81 A C -1.060 176.227 177.584 -0.494 0.000 1.138 81 A CA -0.512 51.175 52.037 -0.584 0.000 0.790 81 A CB 1.334 19.609 19.000 -1.209 0.000 1.206 81 A HN 0.764 nan 8.150 nan 0.000 0.470 82 L N 2.736 123.662 121.223 -0.495 0.000 2.262 82 L HA 0.370 4.706 4.340 -0.007 0.000 0.288 82 L C -0.873 175.768 176.870 -0.383 0.000 1.035 82 L CA -0.516 54.047 54.840 -0.462 0.000 0.820 82 L CB 0.836 42.556 42.059 -0.565 0.000 1.204 82 L HN 0.709 nan 8.230 nan 0.000 0.424 83 D N 4.087 124.368 120.400 -0.199 0.000 2.359 83 D HA 0.138 4.774 4.640 -0.007 0.000 0.230 83 D C -0.127 176.189 176.300 0.027 0.000 1.118 83 D CA -0.174 53.838 54.000 0.021 0.000 0.844 83 D CB 1.337 42.253 40.800 0.193 0.000 1.059 83 D HN 0.577 nan 8.370 nan 0.000 0.493 84 T N 0.873 115.434 114.554 0.012 0.000 2.918 84 T HA 0.095 4.441 4.350 -0.007 0.000 0.302 84 T C 1.309 176.055 174.700 0.077 0.000 1.045 84 T CA -0.516 61.597 62.100 0.021 0.000 1.114 84 T CB 2.000 70.872 68.868 0.007 0.000 0.965 84 T HN 0.414 nan 8.240 nan 0.000 0.540 85 K N 2.054 122.508 120.400 0.090 0.000 2.057 85 K HA 0.116 4.432 4.320 -0.007 0.000 0.207 85 K C 1.139 177.757 176.600 0.029 0.000 1.049 85 K CA 1.148 57.462 56.287 0.045 0.000 0.931 85 K CB -1.021 31.500 32.500 0.034 0.000 0.714 85 K HN 1.207 nan 8.250 nan 0.000 0.440 86 G N 0.770 109.598 108.800 0.047 0.000 2.781 86 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.683 86 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.683 86 G C -2.713 172.207 174.900 0.034 0.000 1.390 86 G CA -0.486 44.650 45.100 0.059 0.000 0.850 86 G HN 0.210 nan 8.290 nan 0.000 0.557 87 P HA 0.345 nan 4.420 nan 0.000 0.268 87 P C -0.232 177.019 177.300 -0.082 0.000 1.205 87 P CA 0.452 63.572 63.100 0.034 0.000 0.771 87 P CB 0.778 32.550 31.700 0.119 0.000 0.858 88 E N 1.369 121.514 120.200 -0.091 0.000 2.340 88 E HA 0.499 4.845 4.350 -0.007 0.000 0.273 88 E C -0.598 175.933 176.600 -0.114 0.000 0.891 88 E CA -0.803 55.507 56.400 -0.150 0.000 0.757 88 E CB 1.967 31.611 29.700 -0.093 0.000 1.231 88 E HN 0.346 nan 8.360 nan 0.000 0.439 89 I N 2.535 123.020 120.570 -0.142 0.000 2.336 89 I HA 0.400 4.566 4.170 -0.007 0.000 0.292 89 I C 0.042 176.147 176.117 -0.020 0.000 0.991 89 I CA -0.471 60.784 61.300 -0.074 0.000 1.227 89 I CB 0.800 38.744 38.000 -0.093 0.000 1.366 89 I HN 0.216 nan 8.210 nan 0.000 0.466 90 R N 3.137 123.646 120.500 0.015 0.000 2.795 90 R HA 0.469 4.805 4.340 -0.007 0.000 0.275 90 R C -0.313 176.026 176.300 0.066 0.000 0.981 90 R CA -0.752 55.378 56.100 0.050 0.000 0.917 90 R CB 2.543 32.875 30.300 0.054 0.000 1.202 90 R HN 0.725 nan 8.270 nan 0.000 0.469 91 T N -1.125 113.505 114.554 0.126 0.000 2.766 91 T HA 0.290 4.636 4.350 -0.007 0.000 0.295 91 T C 0.920 175.695 174.700 0.125 0.000 1.024 91 T CA -0.324 61.881 62.100 0.174 0.000 1.018 91 T CB 1.031 70.062 68.868 0.271 0.000 1.002 91 T HN 0.614 nan 8.240 nan 0.000 0.532 92 G N -0.013 108.883 108.800 0.160 0.000 2.504 92 G HA2 0.441 4.397 3.960 -0.007 0.000 0.257 92 G HA3 0.441 4.397 3.960 -0.007 0.000 0.257 92 G C -0.381 174.368 174.900 -0.251 0.000 1.451 92 G CA -0.888 44.280 45.100 0.112 0.000 1.059 92 G HN 0.875 nan 8.290 nan 0.000 0.550 93 Q N -0.809 118.848 119.800 -0.239 0.000 2.260 93 Q HA 0.426 4.762 4.340 -0.007 0.000 0.242 93 Q C -1.345 174.349 176.000 -0.509 0.000 0.932 93 Q CA 0.015 55.650 55.803 -0.280 0.000 0.891 93 Q CB 1.596 30.277 28.738 -0.094 0.000 1.222 93 Q HN 0.340 nan 8.270 nan 0.000 0.453 94 F N -0.305 119.667 119.950 0.037 0.000 2.492 94 F HA 0.302 4.824 4.527 -0.007 0.000 0.327 94 F C 0.212 176.028 175.800 0.027 0.000 1.079 94 F CA -1.195 56.823 58.000 0.029 0.000 0.967 94 F CB 0.961 39.939 39.000 -0.036 0.000 1.169 94 F HN 0.173 nan 8.300 nan 0.000 0.472 95 V N 2.049 122.095 119.914 0.221 0.000 2.673 95 V HA 0.299 4.415 4.120 -0.007 0.000 0.303 95 V C 0.970 177.129 176.094 0.110 0.000 1.046 95 V CA 1.049 63.427 62.300 0.129 0.000 1.126 95 V CB 0.370 32.259 31.823 0.111 0.000 0.934 95 V HN 1.072 nan 8.190 nan 0.000 0.487 96 G N 3.577 112.419 108.800 0.070 0.000 2.155 96 G HA2 -0.052 3.904 3.960 -0.007 0.000 0.257 96 G HA3 -0.052 3.904 3.960 -0.007 0.000 0.257 96 G C 1.193 176.124 174.900 0.052 0.000 0.983 96 G CA 0.694 45.823 45.100 0.049 0.000 0.676 96 G HN 2.265 nan 8.290 nan 0.000 0.528 97 G N -1.118 107.729 108.800 0.079 0.000 2.284 97 G HA2 -0.120 3.836 3.960 -0.007 0.000 0.261 97 G HA3 -0.120 3.836 3.960 -0.007 0.000 0.261 97 G C 0.152 175.121 174.900 0.114 0.000 0.997 97 G CA 1.351 46.502 45.100 0.084 0.000 0.621 97 G HN 1.740 nan 8.290 nan 0.000 0.534 98 D N -0.722 119.730 120.400 0.087 0.000 2.579 98 D HA 0.808 5.444 4.640 -0.007 0.000 0.257 98 D C -0.565 175.645 176.300 -0.151 0.000 1.176 98 D CA 0.547 54.532 54.000 -0.026 0.000 0.914 98 D CB 1.506 42.271 40.800 -0.059 0.000 1.431 98 D HN 1.172 nan 8.370 nan 0.000 0.454 99 A N 1.005 123.574 122.820 -0.418 0.000 2.480 99 A HA 0.507 4.823 4.320 -0.007 0.000 0.289 99 A C -1.558 175.773 177.584 -0.422 0.000 1.044 99 A CA -0.625 51.120 52.037 -0.488 0.000 0.761 99 A CB 1.323 19.784 19.000 -0.899 0.000 1.289 99 A HN 0.330 nan 8.150 nan 0.000 0.401 100 V N 4.624 124.391 119.914 -0.245 0.000 2.322 100 V HA 0.234 4.350 4.120 -0.007 0.000 0.258 100 V C -0.041 175.971 176.094 -0.137 0.000 1.074 100 V CA -0.136 62.057 62.300 -0.178 0.000 0.909 100 V CB 0.481 32.238 31.823 -0.109 0.000 1.090 100 V HN 0.819 nan 8.190 nan 0.000 0.486 101 M N 4.725 124.236 119.600 -0.148 0.000 2.108 101 M HA 0.394 4.870 4.480 -0.007 0.000 0.347 101 M C 0.276 176.559 176.300 -0.028 0.000 1.326 101 M CA 0.223 55.477 55.300 -0.078 0.000 1.126 101 M CB 0.379 32.936 32.600 -0.072 0.000 1.606 101 M HN 0.579 nan 8.290 nan 0.000 0.462 102 E N 2.227 122.421 120.200 -0.011 0.000 2.248 102 E HA 0.392 4.738 4.350 -0.007 0.000 0.272 102 E C -0.190 176.417 176.600 0.010 0.000 1.008 102 E CA -0.896 55.504 56.400 -0.000 0.000 0.856 102 E CB 2.022 31.721 29.700 -0.001 0.000 1.120 102 E HN 0.458 nan 8.360 nan 0.000 0.397 103 R N 0.532 121.039 120.500 0.011 0.000 2.537 103 R HA 0.124 4.460 4.340 -0.007 0.000 0.280 103 R C 0.762 177.070 176.300 0.012 0.000 1.058 103 R CA 1.331 57.439 56.100 0.014 0.000 1.057 103 R CB 0.047 30.353 30.300 0.010 0.000 0.973 103 R HN 0.856 nan 8.270 nan 0.000 0.438 104 G N 2.178 110.986 108.800 0.014 0.000 2.268 104 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.240 104 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.240 104 G C 0.179 175.083 174.900 0.006 0.000 1.010 104 G CA 0.118 45.224 45.100 0.011 0.000 0.618 104 G HN 0.972 nan 8.290 nan 0.000 0.516 105 A N 0.391 123.216 122.820 0.008 0.000 2.466 105 A HA 0.583 4.899 4.320 -0.007 0.000 0.238 105 A C 0.697 178.274 177.584 -0.012 0.000 1.074 105 A CA 1.500 53.541 52.037 0.007 0.000 0.774 105 A CB 0.223 19.232 19.000 0.015 0.000 1.015 105 A HN 0.848 nan 8.150 nan 0.000 0.498 106 T N 1.203 115.742 114.554 -0.024 0.000 2.799 106 T HA 0.506 4.852 4.350 -0.007 0.000 0.286 106 T C 0.069 174.703 174.700 -0.110 0.000 0.973 106 T CA 0.119 62.160 62.100 -0.099 0.000 1.035 106 T CB 0.166 68.971 68.868 -0.105 0.000 0.932 106 T HN 1.184 nan 8.240 nan 0.000 0.469 107 C N 2.549 121.721 119.300 -0.214 0.000 3.154 107 C HA 0.858 5.314 4.460 -0.007 0.000 0.312 107 C C -1.747 172.972 174.990 -0.451 0.000 1.349 107 C CA -1.227 57.705 59.018 -0.142 0.000 1.518 107 C CB 0.321 28.125 27.740 0.106 0.000 1.934 107 C HN 0.804 nan 8.230 nan 0.000 0.462 108 Y N 0.876 121.152 120.300 -0.041 0.000 2.350 108 Y HA 0.592 5.138 4.550 -0.007 0.000 0.338 108 Y C 0.299 176.011 175.900 -0.314 0.000 0.961 108 Y CA -0.688 57.325 58.100 -0.144 0.000 1.100 108 Y CB 2.065 40.446 38.460 -0.132 0.000 1.179 108 Y HN 0.827 nan 8.280 nan 0.000 0.454 109 V N 0.495 120.249 119.914 -0.267 0.000 2.417 109 V HA 0.837 4.953 4.120 -0.007 0.000 0.291 109 V C -0.486 175.454 176.094 -0.257 0.000 1.024 109 V CA -0.275 61.735 62.300 -0.482 0.000 0.861 109 V CB 1.433 32.946 31.823 -0.518 0.000 0.985 109 V HN 0.773 nan 8.190 nan 0.000 0.436 110 T N 2.566 116.979 114.554 -0.236 0.000 2.907 110 T HA 0.570 4.916 4.350 -0.007 0.000 0.292 110 T C 0.788 175.473 174.700 -0.025 0.000 1.043 110 T CA 0.320 62.353 62.100 -0.113 0.000 1.003 110 T CB 1.869 70.640 68.868 -0.163 0.000 1.084 110 T HN 1.162 nan 8.240 nan 0.000 0.483 111 T N 0.023 114.583 114.554 0.011 0.000 3.105 111 T HA 0.211 4.557 4.350 -0.007 0.000 0.253 111 T C 0.366 175.246 174.700 0.300 0.000 1.047 111 T CA -0.371 61.772 62.100 0.072 0.000 0.944 111 T CB -0.150 68.701 68.868 -0.028 0.000 1.016 111 T HN 0.525 nan 8.240 nan 0.000 0.544 112 D N 3.706 124.264 120.400 0.264 0.000 2.412 112 D HA 0.095 4.731 4.640 -0.007 0.000 0.257 112 D C -1.026 175.452 176.300 0.298 0.000 1.217 112 D CA -2.170 51.989 54.000 0.265 0.000 0.897 112 D CB 1.522 42.473 40.800 0.251 0.000 1.132 112 D HN 0.105 nan 8.370 nan 0.000 0.493 113 P HA -0.082 nan 4.420 nan 0.000 0.223 113 P C 1.089 178.268 177.300 -0.202 0.000 1.151 113 P CA 0.581 63.597 63.100 -0.139 0.000 0.787 113 P CB 0.079 31.760 31.700 -0.032 0.000 0.788 114 A N -0.341 122.443 122.820 -0.060 0.000 2.054 114 A HA -0.187 4.129 4.320 -0.007 0.000 0.223 114 A C 1.640 179.010 177.584 -0.357 0.000 1.169 114 A CA 1.472 53.402 52.037 -0.178 0.000 0.655 114 A CB -1.822 17.086 19.000 -0.153 0.000 0.812 114 A HN 0.193 nan 8.150 nan 0.000 0.462 115 F N -1.146 118.712 119.950 -0.153 0.000 2.693 115 F HA 0.343 4.866 4.527 -0.007 0.000 0.303 115 F C 2.195 177.886 175.800 -0.182 0.000 1.097 115 F CA 0.233 58.176 58.000 -0.096 0.000 1.330 115 F CB 0.070 39.094 39.000 0.039 0.000 1.067 115 F HN 0.230 nan 8.300 nan 0.000 0.565 116 A N 0.267 122.881 122.820 -0.342 0.000 2.015 116 A HA -0.175 4.141 4.320 -0.007 0.000 0.219 116 A C 1.477 178.972 177.584 -0.149 0.000 1.163 116 A CA 1.935 53.726 52.037 -0.410 0.000 0.646 116 A CB -0.498 18.137 19.000 -0.609 0.000 0.806 116 A HN 0.392 nan 8.150 nan 0.000 0.448 117 D N -1.463 118.858 120.400 -0.131 0.000 2.538 117 D HA 0.077 4.713 4.640 -0.007 0.000 0.231 117 D C 0.380 176.649 176.300 -0.051 0.000 1.229 117 D CA 0.045 53.994 54.000 -0.085 0.000 0.828 117 D CB -0.247 40.502 40.800 -0.085 0.000 1.035 117 D HN 0.541 nan 8.370 nan 0.000 0.495 118 K N -0.383 120.007 120.400 -0.016 0.000 3.147 118 K HA 0.383 4.699 4.320 -0.007 0.000 0.190 118 K C 0.435 177.162 176.600 0.212 0.000 1.094 118 K CA -0.741 55.575 56.287 0.048 0.000 1.024 118 K CB 0.405 32.875 32.500 -0.049 0.000 0.700 118 K HN -0.008 nan 8.250 nan 0.000 0.424 119 G N 1.114 110.038 108.800 0.207 0.000 2.667 119 G HA2 0.403 4.359 3.960 -0.007 0.000 0.250 119 G HA3 0.403 4.359 3.960 -0.007 0.000 0.250 119 G C -0.149 175.024 174.900 0.457 0.000 1.212 119 G CA 0.350 45.676 45.100 0.378 0.000 0.874 119 G HN 0.419 nan 8.290 nan 0.000 0.561 120 T N -3.225 111.654 114.554 0.543 0.000 2.762 120 T HA 0.390 4.736 4.350 -0.007 0.000 0.301 120 T C 1.082 175.986 174.700 0.340 0.000 1.299 120 T CA -0.161 62.166 62.100 0.378 0.000 1.005 120 T CB 1.580 70.599 68.868 0.251 0.000 1.377 120 T HN 0.637 nan 8.240 nan 0.000 0.504 121 K N 0.227 120.710 120.400 0.139 0.000 2.211 121 K HA -0.153 4.163 4.320 -0.007 0.000 0.204 121 K C 0.925 177.661 176.600 0.227 0.000 1.047 121 K CA 1.944 58.285 56.287 0.090 0.000 0.935 121 K CB -0.384 32.115 32.500 -0.001 0.000 0.728 121 K HN 0.488 nan 8.250 nan 0.000 0.452 122 D N 0.933 121.478 120.400 0.241 0.000 2.103 122 D HA -0.058 4.578 4.640 -0.007 0.000 0.199 122 D C 0.282 176.777 176.300 0.326 0.000 0.978 122 D CA 1.185 55.339 54.000 0.255 0.000 0.829 122 D CB 0.203 41.127 40.800 0.205 0.000 0.981 122 D HN 0.282 nan 8.370 nan 0.000 0.464 123 K N -0.309 120.299 120.400 0.347 0.000 2.571 123 K HA 0.318 4.634 4.320 -0.007 0.000 0.252 123 K C -1.749 175.074 176.600 0.372 0.000 0.956 123 K CA -0.571 55.864 56.287 0.247 0.000 0.822 123 K CB 1.179 33.693 32.500 0.022 0.000 1.286 123 K HN -0.064 nan 8.250 nan 0.000 0.439 124 F N 0.925 120.979 119.950 0.174 0.000 2.715 124 F HA 0.542 5.065 4.527 -0.007 0.000 0.318 124 F C -1.776 174.139 175.800 0.192 0.000 1.141 124 F CA -1.317 56.813 58.000 0.216 0.000 0.950 124 F CB 0.605 39.806 39.000 0.334 0.000 1.374 124 F HN 0.383 nan 8.300 nan 0.000 0.477 125 Y N 2.144 122.564 120.300 0.200 0.000 2.323 125 Y HA 0.740 5.287 4.550 -0.006 0.000 0.331 125 Y C -1.043 174.940 175.900 0.137 0.000 1.092 125 Y CA -1.363 56.792 58.100 0.093 0.000 1.150 125 Y CB 1.051 39.589 38.460 0.130 0.000 1.200 125 Y HN 0.610 nan 8.280 nan 0.000 0.472 126 I N 5.737 126.060 120.570 -0.411 0.000 2.433 126 I HA 0.183 4.349 4.170 -0.007 0.000 0.292 126 I C -0.220 175.415 176.117 -0.803 0.000 1.001 126 I CA -0.707 60.369 61.300 -0.374 0.000 1.119 126 I CB 1.770 39.689 38.000 -0.134 0.000 1.289 126 I HN 0.704 nan 8.210 nan 0.000 0.438 127 D N 4.841 124.901 120.400 -0.566 0.000 2.319 127 D HA -0.141 4.495 4.640 -0.007 0.000 0.230 127 D C -0.070 176.195 176.300 -0.059 0.000 1.094 127 D CA 0.091 53.814 54.000 -0.462 0.000 0.856 127 D CB -0.079 40.707 40.800 -0.024 0.000 0.915 127 D HN 0.293 nan 8.370 nan 0.000 0.517 128 Y N 2.070 122.265 120.300 -0.174 0.000 2.518 128 Y HA 0.251 4.796 4.550 -0.007 0.000 0.344 128 Y C 1.023 176.894 175.900 -0.048 0.000 0.982 128 Y CA -1.115 56.948 58.100 -0.062 0.000 1.234 128 Y CB 0.972 39.413 38.460 -0.031 0.000 1.114 128 Y HN -0.218 nan 8.280 nan 0.000 0.515 129 Q N 3.056 122.813 119.800 -0.072 0.000 2.291 129 Q HA -0.142 4.194 4.340 -0.007 0.000 0.206 129 Q C 0.586 176.402 176.000 -0.308 0.000 0.976 129 Q CA 1.007 56.728 55.803 -0.136 0.000 0.875 129 Q CB 0.085 28.813 28.738 -0.017 0.000 0.927 129 Q HN 0.680 nan 8.270 nan 0.000 0.450 130 N N 0.547 118.852 118.700 -0.659 0.000 2.370 130 N HA -0.022 4.714 4.740 -0.007 0.000 0.198 130 N C 1.402 176.469 175.510 -0.738 0.000 1.156 130 N CA -0.050 52.600 53.050 -0.667 0.000 0.839 130 N CB 0.070 38.209 38.487 -0.579 0.000 0.989 130 N HN 0.125 nan 8.380 nan 0.000 0.468 131 L N 0.691 121.504 121.223 -0.684 0.000 1.997 131 L HA -0.207 4.129 4.340 -0.007 0.000 0.216 131 L C 1.959 178.761 176.870 -0.112 0.000 1.074 131 L CA 1.773 56.439 54.840 -0.290 0.000 0.763 131 L CB -0.868 41.121 42.059 -0.116 0.000 0.890 131 L HN 0.045 nan 8.230 nan 0.000 0.434 132 S N -0.757 114.895 115.700 -0.080 0.000 2.382 132 S HA -0.176 4.290 4.470 -0.007 0.000 0.228 132 S C 1.808 176.434 174.600 0.044 0.000 1.027 132 S CA 1.430 59.663 58.200 0.055 0.000 0.991 132 S CB -0.259 62.967 63.200 0.043 0.000 0.823 132 S HN 0.490 nan 8.310 nan 0.000 0.469 133 K N 0.542 120.907 120.400 -0.059 0.000 2.211 133 K HA 0.052 4.368 4.320 -0.007 0.000 0.203 133 K C 1.716 178.315 176.600 -0.003 0.000 1.050 133 K CA 0.821 57.076 56.287 -0.053 0.000 0.945 133 K CB -0.094 32.360 32.500 -0.076 0.000 0.732 133 K HN 0.183 nan 8.250 nan 0.000 0.451 134 V N 0.962 120.880 119.914 0.006 0.000 2.992 134 V HA -0.010 4.106 4.120 -0.007 0.000 0.250 134 V C 0.787 176.924 176.094 0.072 0.000 1.090 134 V CA 0.512 62.850 62.300 0.063 0.000 1.101 134 V CB 0.602 32.508 31.823 0.138 0.000 0.743 134 V HN -0.054 nan 8.190 nan 0.000 0.468 135 V N 0.661 120.617 119.914 0.069 0.000 2.713 135 V HA 0.475 4.591 4.120 -0.007 0.000 0.307 135 V C 0.025 176.151 176.094 0.053 0.000 1.052 135 V CA -0.650 61.675 62.300 0.042 0.000 0.967 135 V CB 1.723 33.552 31.823 0.009 0.000 1.019 135 V HN 0.360 nan 8.190 nan 0.000 0.459 136 R N 2.634 123.131 120.500 -0.004 0.000 2.888 136 R HA 0.499 4.835 4.340 -0.007 0.000 0.266 136 R C -2.824 173.411 176.300 -0.107 0.000 1.020 136 R CA -2.123 53.972 56.100 -0.010 0.000 0.963 136 R CB 1.371 31.677 30.300 0.010 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 0.537 177.747 177.300 -0.150 0.000 1.172 137 P CA 1.400 64.413 63.100 -0.146 0.000 0.760 137 P CB 0.443 32.085 31.700 -0.097 0.000 0.773 138 G N 2.571 111.243 108.800 -0.214 0.000 2.349 138 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.213 138 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.213 138 G C 0.471 175.089 174.900 -0.471 0.000 1.044 138 G CA -0.464 44.466 45.100 -0.283 0.000 0.633 138 G HN 0.523 nan 8.290 nan 0.000 0.506 139 N N 0.622 119.126 118.700 -0.327 0.000 2.374 139 N HA 0.392 5.128 4.740 -0.007 0.000 0.241 139 N C -0.419 174.847 175.510 -0.406 0.000 1.262 139 N CA 0.502 53.370 53.050 -0.304 0.000 0.880 139 N CB 0.056 38.460 38.487 -0.139 0.000 1.105 139 N HN 0.350 nan 8.380 nan 0.000 0.438 140 Y N 0.338 120.603 120.300 -0.059 0.000 2.420 140 Y HA 0.552 5.098 4.550 -0.007 0.000 0.334 140 Y C 0.390 176.243 175.900 -0.079 0.000 1.094 140 Y CA -0.544 57.537 58.100 -0.032 0.000 1.126 140 Y CB 1.200 39.659 38.460 -0.001 0.000 1.217 140 Y HN 0.252 nan 8.280 nan 0.000 0.462 141 I N 3.084 123.774 120.570 0.200 0.000 2.499 141 I HA 0.261 4.427 4.170 -0.007 0.000 0.288 141 I C -1.397 174.915 176.117 0.324 0.000 1.048 141 I CA -0.901 60.486 61.300 0.145 0.000 1.062 141 I CB 1.256 39.331 38.000 0.126 0.000 1.238 141 I HN 0.415 nan 8.210 nan 0.000 0.426 142 Y N 6.393 126.765 120.300 0.120 0.000 2.361 142 Y HA 0.652 5.199 4.550 -0.006 0.000 0.332 142 Y C 0.171 176.133 175.900 0.103 0.000 1.101 142 Y CA -1.443 56.715 58.100 0.096 0.000 1.137 142 Y CB 1.378 39.877 38.460 0.064 0.000 1.207 142 Y HN 0.263 nan 8.280 nan 0.000 0.463 143 I N 1.666 122.391 120.570 0.259 0.000 2.802 143 I HA 0.185 4.351 4.170 -0.007 0.000 0.298 143 I C -0.913 175.295 176.117 0.152 0.000 1.176 143 I CA -1.102 60.320 61.300 0.203 0.000 1.025 143 I CB 2.207 40.342 38.000 0.224 0.000 1.243 143 I HN 0.508 nan 8.210 nan 0.000 0.424 144 D N 4.651 125.132 120.400 0.135 0.000 3.133 144 D HA -0.191 4.445 4.640 -0.007 0.000 0.239 144 D C 0.076 176.421 176.300 0.075 0.000 1.136 144 D CA 1.147 55.218 54.000 0.118 0.000 0.898 144 D CB -0.534 40.369 40.800 0.172 0.000 0.959 144 D HN 0.798 nan 8.370 nan 0.000 0.415 145 D N -0.143 120.297 120.400 0.066 0.000 3.079 145 D HA -0.190 4.446 4.640 -0.007 0.000 0.214 145 D C 1.153 177.455 176.300 0.004 0.000 1.145 145 D CA 2.177 56.199 54.000 0.037 0.000 0.958 145 D CB -1.436 39.375 40.800 0.019 0.000 1.117 145 D HN 1.291 nan 8.370 nan 0.000 0.416 146 G N -0.277 108.533 108.800 0.016 0.000 2.143 146 G HA2 -0.370 3.586 3.960 -0.007 0.000 0.249 146 G HA3 -0.370 3.586 3.960 -0.007 0.000 0.249 146 G C 1.112 175.818 174.900 -0.323 0.000 0.981 146 G CA 0.522 45.514 45.100 -0.180 0.000 0.665 146 G HN 0.506 nan 8.290 nan 0.000 0.528 147 I N -0.705 119.758 120.570 -0.178 0.000 2.333 147 I HA 0.159 4.325 4.170 -0.007 0.000 0.246 147 I C 1.373 177.354 176.117 -0.226 0.000 1.106 147 I CA 0.555 61.696 61.300 -0.265 0.000 1.411 147 I CB 0.037 37.811 38.000 -0.377 0.000 1.082 147 I HN 0.263 nan 8.210 nan 0.000 0.420 148 L N 1.903 123.097 121.223 -0.049 0.000 2.264 148 L HA 0.439 4.775 4.340 -0.007 0.000 0.289 148 L C -0.585 176.312 176.870 0.045 0.000 1.044 148 L CA 0.107 54.974 54.840 0.044 0.000 0.807 148 L CB 0.533 42.686 42.059 0.156 0.000 1.192 148 L HN -0.033 nan 8.230 nan 0.000 0.425 149 I N 6.769 127.359 120.570 0.033 0.000 2.359 149 I HA 0.299 4.465 4.170 -0.007 0.000 0.284 149 I C -0.602 175.631 176.117 0.193 0.000 1.018 149 I CA -0.424 60.953 61.300 0.129 0.000 1.173 149 I CB 1.018 39.026 38.000 0.013 0.000 1.326 149 I HN 0.492 nan 8.210 nan 0.000 0.462 150 L N 6.040 127.409 121.223 0.244 0.000 2.357 150 L HA 0.482 4.818 4.340 -0.007 0.000 0.273 150 L C -0.064 176.938 176.870 0.220 0.000 1.080 150 L CA -0.521 54.431 54.840 0.187 0.000 0.803 150 L CB 1.272 43.426 42.059 0.157 0.000 1.174 150 L HN 0.583 nan 8.230 nan 0.000 0.443 151 Q N 1.451 121.328 119.800 0.127 0.000 2.316 151 Q HA 0.406 4.742 4.340 -0.007 0.000 0.264 151 Q C -1.249 174.692 176.000 -0.099 0.000 0.987 151 Q CA -0.753 55.049 55.803 -0.002 0.000 0.852 151 Q CB 2.308 31.020 28.738 -0.044 0.000 1.287 151 Q HN 0.459 nan 8.270 nan 0.000 0.448 152 V N 5.007 124.822 119.914 -0.164 0.000 2.479 152 V HA -0.026 4.090 4.120 -0.007 0.000 0.281 152 V C 0.654 176.635 176.094 -0.188 0.000 1.031 152 V CA 0.178 62.370 62.300 -0.179 0.000 1.038 152 V CB 1.130 32.836 31.823 -0.194 0.000 0.981 152 V HN 0.875 nan 8.190 nan 0.000 0.478 153 Q N 2.997 122.693 119.800 -0.174 0.000 2.387 153 Q HA 0.213 4.549 4.340 -0.007 0.000 0.208 153 Q C 0.676 176.588 176.000 -0.145 0.000 0.935 153 Q CA 0.817 56.536 55.803 -0.141 0.000 0.891 153 Q CB 0.687 29.357 28.738 -0.113 0.000 1.007 153 Q HN 0.896 nan 8.270 nan 0.000 0.548 154 S N -0.954 114.640 115.700 -0.178 0.000 2.611 154 S HA 0.416 4.882 4.470 -0.007 0.000 0.268 154 S C -1.287 173.171 174.600 -0.238 0.000 1.156 154 S CA -0.937 57.162 58.200 -0.168 0.000 0.817 154 S CB 0.699 63.871 63.200 -0.047 0.000 1.122 154 S HN 0.226 nan 8.310 nan 0.000 0.466 155 H N 1.058 120.121 119.070 -0.011 0.000 2.911 155 H HA 0.373 4.925 4.556 -0.007 0.000 0.273 155 H C 1.108 176.445 175.328 0.016 0.000 1.157 155 H CA -0.168 55.877 56.048 -0.006 0.000 1.402 155 H CB 1.145 30.897 29.762 -0.017 0.000 1.463 155 H HN 0.856 nan 8.280 nan 0.000 0.475 156 E N 2.671 122.943 120.200 0.119 0.000 2.070 156 E HA -0.187 4.159 4.350 -0.007 0.000 0.197 156 E C 0.171 176.809 176.600 0.063 0.000 1.004 156 E CA 2.111 58.574 56.400 0.105 0.000 0.805 156 E CB 0.315 30.096 29.700 0.135 0.000 0.744 156 E HN 0.877 nan 8.360 nan 0.000 0.451 157 D N -2.910 117.530 120.400 0.066 0.000 2.921 157 D HA 0.135 4.771 4.640 -0.007 0.000 0.329 157 D C 0.246 176.566 176.300 0.033 0.000 1.293 157 D CA -0.567 53.454 54.000 0.034 0.000 0.964 157 D CB -0.301 40.500 40.800 0.002 0.000 1.435 157 D HN -0.049 nan 8.370 nan 0.000 0.548 158 E N -1.114 119.084 120.200 -0.003 0.000 2.409 158 E HA -0.077 4.269 4.350 -0.007 0.000 0.198 158 E C 0.677 177.268 176.600 -0.015 0.000 1.024 158 E CA 0.859 57.241 56.400 -0.030 0.000 0.861 158 E CB 0.111 29.787 29.700 -0.041 0.000 0.788 158 E HN 0.350 nan 8.360 nan 0.000 0.521 159 Q N -0.883 118.919 119.800 0.004 0.000 2.164 159 Q HA 0.127 4.463 4.340 -0.007 0.000 0.226 159 Q C -0.544 175.455 176.000 -0.002 0.000 0.813 159 Q CA 0.131 55.935 55.803 0.002 0.000 0.978 159 Q CB 1.859 30.605 28.738 0.014 0.000 1.149 159 Q HN -0.076 nan 8.270 nan 0.000 0.489 160 T N 0.833 115.396 114.554 0.015 0.000 2.916 160 T HA 0.538 4.884 4.350 -0.007 0.000 0.298 160 T C -0.944 173.781 174.700 0.043 0.000 1.031 160 T CA -0.504 61.596 62.100 0.000 0.000 0.993 160 T CB 1.506 70.359 68.868 -0.025 0.000 1.045 160 T HN 0.023 nan 8.240 nan 0.000 0.454 161 L N 2.336 123.555 121.223 -0.006 0.000 2.322 161 L HA 0.517 4.853 4.340 -0.007 0.000 0.281 161 L C 0.480 177.305 176.870 -0.074 0.000 1.014 161 L CA -0.880 53.922 54.840 -0.064 0.000 0.815 161 L CB 1.689 43.668 42.059 -0.132 0.000 1.247 161 L HN 0.645 nan 8.230 nan 0.000 0.421 162 E N 2.602 122.747 120.200 -0.091 0.000 2.259 162 E HA 0.282 4.628 4.350 -0.007 0.000 0.281 162 E C -1.381 175.042 176.600 -0.295 0.000 1.037 162 E CA -0.456 55.760 56.400 -0.308 0.000 0.854 162 E CB 1.056 30.668 29.700 -0.145 0.000 1.051 162 E HN 0.595 nan 8.360 nan 0.000 0.409 163 C N 3.277 122.366 119.300 -0.352 0.000 2.614 163 C HA 0.451 4.907 4.460 -0.007 0.000 0.320 163 C C -0.008 174.883 174.990 -0.166 0.000 1.200 163 C CA -0.650 58.248 59.018 -0.199 0.000 1.700 163 C CB 1.698 29.361 27.740 -0.128 0.000 2.275 163 C HN 0.724 nan 8.230 nan 0.000 0.492 164 T N 1.808 116.309 114.554 -0.089 0.000 2.845 164 T HA 0.358 4.704 4.350 -0.007 0.000 0.288 164 T C -0.098 174.608 174.700 0.009 0.000 0.980 164 T CA -0.205 61.870 62.100 -0.041 0.000 1.071 164 T CB 0.865 69.722 68.868 -0.019 0.000 0.941 164 T HN 0.446 nan 8.240 nan 0.000 0.487 165 V N 4.347 124.272 119.914 0.019 0.000 2.389 165 V HA 0.147 4.263 4.120 -0.007 0.000 0.264 165 V C 1.782 177.905 176.094 0.049 0.000 1.049 165 V CA -0.033 62.295 62.300 0.047 0.000 0.932 165 V CB 0.577 32.424 31.823 0.040 0.000 1.011 165 V HN 1.187 nan 8.190 nan 0.000 0.475 166 T N 0.926 115.522 114.554 0.071 0.000 3.067 166 T HA 0.058 4.404 4.350 -0.007 0.000 0.257 166 T C 0.603 175.321 174.700 0.029 0.000 1.105 166 T CA 0.353 62.491 62.100 0.063 0.000 1.104 166 T CB -0.081 68.849 68.868 0.102 0.000 0.925 166 T HN 0.703 nan 8.240 nan 0.000 0.498 167 N N -0.100 118.614 118.700 0.023 0.000 2.484 167 N HA 0.238 4.974 4.740 -0.007 0.000 0.269 167 N C -1.785 173.738 175.510 0.021 0.000 1.237 167 N CA -0.615 52.437 53.050 0.004 0.000 0.838 167 N CB 1.616 40.084 38.487 -0.032 0.000 1.593 167 N HN -0.022 nan 8.380 nan 0.000 0.485 168 S N 0.280 115.992 115.700 0.021 0.000 2.565 168 S HA 0.363 4.829 4.470 -0.007 0.000 0.276 168 S C -0.883 173.784 174.600 0.111 0.000 1.326 168 S CA 0.152 58.377 58.200 0.041 0.000 1.045 168 S CB -0.295 62.919 63.200 0.024 0.000 0.918 168 S HN 0.730 nan 8.310 nan 0.000 0.505 169 H N 0.288 119.327 119.070 -0.052 0.000 3.136 169 H HA 0.209 4.761 4.556 -0.007 0.000 0.313 169 H C -1.084 174.189 175.328 -0.093 0.000 1.103 169 H CA -0.369 55.640 56.048 -0.064 0.000 1.437 169 H CB 0.346 30.073 29.762 -0.059 0.000 2.063 169 H HN 0.517 nan 8.280 nan 0.000 0.495 170 T N 6.029 120.307 114.554 -0.460 0.000 2.832 170 T HA 0.488 4.834 4.350 -0.007 0.000 0.296 170 T C 0.422 174.734 174.700 -0.646 0.000 0.968 170 T CA -0.306 61.529 62.100 -0.441 0.000 1.107 170 T CB -0.239 68.454 68.868 -0.292 0.000 0.916 170 T HN 0.446 nan 8.240 nan 0.000 0.517 171 I N 0.509 120.782 120.570 -0.494 0.000 2.465 171 I HA 0.706 4.872 4.170 -0.007 0.000 0.291 171 I C 0.321 176.237 176.117 -0.335 0.000 1.014 171 I CA -0.904 60.155 61.300 -0.403 0.000 1.093 171 I CB 2.037 39.841 38.000 -0.326 0.000 1.267 171 I HN 0.543 nan 8.210 nan 0.000 0.431 172 S N 2.686 118.314 115.700 -0.120 0.000 2.666 172 S HA 0.382 4.848 4.470 -0.007 0.000 0.279 172 S C -0.283 174.464 174.600 0.244 0.000 1.149 172 S CA -0.784 57.432 58.200 0.026 0.000 1.020 172 S CB 0.577 63.785 63.200 0.014 0.000 1.127 172 S HN 0.650 nan 8.310 nan 0.000 0.537 173 D N 1.056 121.602 120.400 0.244 0.000 2.488 173 D HA 0.163 4.799 4.640 -0.007 0.000 0.238 173 D C 0.207 176.585 176.300 0.130 0.000 1.138 173 D CA 0.797 54.911 54.000 0.190 0.000 0.873 173 D CB -0.143 40.711 40.800 0.091 0.000 1.183 173 D HN 0.556 nan 8.370 nan 0.000 0.458 174 R N 0.245 120.797 120.500 0.087 0.000 3.332 174 R HA -0.235 4.101 4.340 -0.007 0.000 0.263 174 R C -0.210 176.150 176.300 0.100 0.000 1.053 174 R CA 0.275 56.421 56.100 0.078 0.000 0.705 174 R CB -1.245 29.090 30.300 0.059 0.000 1.166 174 R HN 0.305 nan 8.270 nan 0.000 0.427 175 R N 0.245 120.826 120.500 0.136 0.000 2.615 175 R HA 0.317 4.653 4.340 -0.007 0.000 0.270 175 R C 1.016 177.379 176.300 0.105 0.000 1.081 175 R CA 0.849 57.020 56.100 0.119 0.000 1.154 175 R CB 0.632 31.010 30.300 0.130 0.000 1.063 175 R HN 0.320 nan 8.270 nan 0.000 0.519 176 G N 0.430 109.278 108.800 0.079 0.000 2.467 176 G HA2 0.406 4.362 3.960 -0.007 0.000 0.257 176 G HA3 0.406 4.362 3.960 -0.007 0.000 0.257 176 G C -0.857 174.090 174.900 0.078 0.000 1.227 176 G CA -0.324 44.807 45.100 0.051 0.000 0.835 176 G HN 0.489 nan 8.290 nan 0.000 0.556 177 V N 0.323 120.272 119.914 0.059 0.000 2.864 177 V HA 0.716 4.832 4.120 -0.007 0.000 0.314 177 V C -0.483 175.645 176.094 0.057 0.000 1.073 177 V CA -1.304 61.056 62.300 0.099 0.000 0.956 177 V CB 2.018 33.918 31.823 0.129 0.000 1.023 177 V HN 0.775 nan 8.190 nan 0.000 0.435 178 N N 2.727 121.488 118.700 0.102 0.000 2.469 178 N HA 0.665 5.401 4.740 -0.007 0.000 0.286 178 N C -1.876 173.637 175.510 0.005 0.000 1.275 178 N CA -0.566 52.516 53.050 0.054 0.000 0.790 178 N CB 2.114 40.655 38.487 0.089 0.000 1.446 178 N HN 0.507 nan 8.380 nan 0.000 0.501 179 L N 2.074 123.295 121.223 -0.003 0.000 2.480 179 L HA 0.329 4.665 4.340 -0.007 0.000 0.253 179 L C -1.838 175.018 176.870 -0.024 0.000 1.324 179 L CA -1.558 53.274 54.840 -0.013 0.000 0.916 179 L CB 1.037 43.147 42.059 0.085 0.000 1.160 179 L HN 0.372 nan 8.230 nan 0.000 0.503 180 P HA -0.019 nan 4.420 nan 0.000 0.223 180 P C 1.090 178.281 177.300 -0.182 0.000 1.151 180 P CA 0.803 63.826 63.100 -0.128 0.000 0.787 180 P CB 0.510 32.058 31.700 -0.253 0.000 0.788 181 G N -1.602 107.107 108.800 -0.150 0.000 3.707 181 G HA2 0.254 4.210 3.960 -0.007 0.000 0.286 181 G HA3 0.254 4.210 3.960 -0.007 0.000 0.286 181 G C -0.456 174.379 174.900 -0.109 0.000 1.112 181 G CA -0.010 44.967 45.100 -0.205 0.000 0.861 181 G HN 0.238 nan 8.290 nan 0.000 0.534 182 C N 0.635 119.954 119.300 0.032 0.000 2.547 182 C HA 0.410 4.866 4.460 -0.007 0.000 0.313 182 C C -0.938 174.228 174.990 0.293 0.000 1.191 182 C CA -1.257 57.847 59.018 0.144 0.000 1.474 182 C CB 1.879 29.692 27.740 0.122 0.000 2.081 182 C HN 0.373 nan 8.230 nan 0.000 0.476 183 D N 2.757 123.280 120.400 0.206 0.000 2.422 183 D HA 0.204 4.840 4.640 -0.007 0.000 0.227 183 D C 0.026 176.393 176.300 0.112 0.000 1.190 183 D CA 0.246 54.326 54.000 0.133 0.000 0.905 183 D CB 1.012 41.868 40.800 0.092 0.000 1.034 183 D HN 0.220 nan 8.370 nan 0.000 0.507 184 V N 2.978 122.935 119.914 0.071 0.000 2.555 184 V HA 0.029 4.145 4.120 -0.007 0.000 0.286 184 V C 0.915 177.029 176.094 0.032 0.000 1.044 184 V CA -0.107 62.239 62.300 0.076 0.000 1.026 184 V CB 1.307 33.161 31.823 0.052 0.000 0.981 184 V HN 0.482 nan 8.190 nan 0.000 0.480 185 D N 3.262 123.754 120.400 0.154 0.000 2.571 185 D HA 0.155 4.791 4.640 -0.007 0.000 0.239 185 D C 0.262 176.642 176.300 0.134 0.000 1.267 185 D CA -0.419 53.651 54.000 0.117 0.000 0.823 185 D CB -0.174 40.707 40.800 0.134 0.000 1.056 185 D HN 0.363 nan 8.370 nan 0.000 0.494 186 L N 0.490 121.762 121.223 0.082 0.000 2.536 186 L HA 0.110 4.446 4.340 -0.007 0.000 0.294 186 L C -1.636 175.273 176.870 0.065 0.000 1.257 186 L CA -0.919 53.967 54.840 0.078 0.000 0.850 186 L CB -0.107 41.964 42.059 0.020 0.000 1.105 186 L HN -0.041 nan 8.230 nan 0.000 0.517 187 P HA 0.040 nan 4.420 nan 0.000 0.272 187 P C -0.079 177.247 177.300 0.044 0.000 1.240 187 P CA -0.210 62.920 63.100 0.050 0.000 0.791 187 P CB 0.689 32.422 31.700 0.054 0.000 0.978 188 A N 1.561 124.396 122.820 0.024 0.000 1.930 188 A HA 0.033 4.349 4.320 -0.007 0.000 0.217 188 A C 0.802 178.412 177.584 0.043 0.000 1.175 188 A CA 1.723 53.770 52.037 0.018 0.000 0.627 188 A CB -0.922 18.077 19.000 -0.002 0.000 0.815 188 A HN 0.496 nan 8.150 nan 0.000 0.443 189 V N -1.142 118.797 119.914 0.041 0.000 2.444 189 V HA 0.630 4.746 4.120 -0.007 0.000 0.294 189 V C 0.000 176.124 176.094 0.050 0.000 1.022 189 V CA -0.539 61.788 62.300 0.045 0.000 0.850 189 V CB 0.724 32.567 31.823 0.034 0.000 0.992 189 V HN 0.519 nan 8.190 nan 0.000 0.426 190 S N 4.329 120.062 115.700 0.055 0.000 2.606 190 S HA 0.542 5.008 4.470 -0.007 0.000 0.257 190 S C 1.562 176.193 174.600 0.052 0.000 1.327 190 S CA 0.153 58.386 58.200 0.054 0.000 0.984 190 S CB 1.197 64.428 63.200 0.052 0.000 0.941 190 S HN 1.900 nan 8.310 nan 0.000 0.576 191 A N 0.935 123.785 122.820 0.051 0.000 1.933 191 A HA -0.110 4.206 4.320 -0.007 0.000 0.218 191 A C 2.192 179.810 177.584 0.057 0.000 1.175 191 A CA 1.784 53.850 52.037 0.049 0.000 0.628 191 A CB -0.919 18.107 19.000 0.043 0.000 0.814 191 A HN 0.930 nan 8.150 nan 0.000 0.444 192 K N -0.446 119.989 120.400 0.059 0.000 2.057 192 K HA -0.202 4.114 4.320 -0.007 0.000 0.206 192 K C 1.282 177.946 176.600 0.107 0.000 1.050 192 K CA 1.631 57.965 56.287 0.078 0.000 0.935 192 K CB -0.285 32.257 32.500 0.071 0.000 0.715 192 K HN 0.349 nan 8.250 nan 0.000 0.439 193 D N 0.566 121.017 120.400 0.085 0.000 2.133 193 D HA -0.201 4.435 4.640 -0.007 0.000 0.195 193 D C 1.995 178.335 176.300 0.066 0.000 0.997 193 D CA 1.148 55.191 54.000 0.070 0.000 0.840 193 D CB -0.150 40.681 40.800 0.051 0.000 0.947 193 D HN 0.252 nan 8.370 nan 0.000 0.452 194 R N 0.244 120.783 120.500 0.065 0.000 2.096 194 R HA -0.078 4.258 4.340 -0.007 0.000 0.235 194 R C 2.187 178.538 176.300 0.086 0.000 1.127 194 R CA 0.715 56.851 56.100 0.060 0.000 0.968 194 R CB -0.070 30.261 30.300 0.052 0.000 0.861 194 R HN 0.039 nan 8.270 nan 0.000 0.440 195 V N 0.907 120.890 119.914 0.114 0.000 2.453 195 V HA -0.187 3.929 4.120 -0.007 0.000 0.247 195 V C 1.447 177.694 176.094 0.255 0.000 1.048 195 V CA 1.807 64.209 62.300 0.169 0.000 1.049 195 V CB -0.316 31.594 31.823 0.145 0.000 0.672 195 V HN 0.314 nan 8.190 nan 0.000 0.457 196 D N 0.067 120.611 120.400 0.240 0.000 2.149 196 D HA -0.061 4.575 4.640 -0.007 0.000 0.201 196 D C 2.123 178.455 176.300 0.055 0.000 0.972 196 D CA 1.018 55.163 54.000 0.243 0.000 0.835 196 D CB -0.107 40.828 40.800 0.225 0.000 0.966 196 D HN 0.322 nan 8.370 nan 0.000 0.476 197 L N 0.370 121.604 121.223 0.018 0.000 2.093 197 L HA -0.169 4.167 4.340 -0.007 0.000 0.208 197 L C 2.442 179.310 176.870 -0.003 0.000 1.085 197 L CA 0.773 55.590 54.840 -0.039 0.000 0.755 197 L CB -0.240 41.804 42.059 -0.024 0.000 0.904 197 L HN -0.007 nan 8.230 nan 0.000 0.435 198 Q N 0.264 120.102 119.800 0.064 0.000 2.119 198 Q HA -0.249 4.087 4.340 -0.007 0.000 0.201 198 Q C 2.024 178.082 176.000 0.096 0.000 0.972 198 Q CA 1.791 57.639 55.803 0.074 0.000 0.847 198 Q CB -0.461 28.336 28.738 0.098 0.000 0.903 198 Q HN 0.421 nan 8.270 nan 0.000 0.433 199 F N 0.090 120.032 119.950 -0.015 0.000 2.134 199 F HA 0.050 4.573 4.527 -0.007 0.000 0.299 199 F C 1.893 177.632 175.800 -0.101 0.000 1.097 199 F CA 1.950 59.915 58.000 -0.058 0.000 1.264 199 F CB -0.771 38.108 39.000 -0.201 0.000 1.001 199 F HN 0.173 nan 8.300 nan 0.000 0.479 200 G N 0.079 108.768 108.800 -0.186 0.000 2.440 200 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.218 200 G HA3 -0.230 3.726 3.960 -0.007 0.000 0.218 200 G C 1.740 176.489 174.900 -0.251 0.000 1.154 200 G CA 1.310 46.231 45.100 -0.299 0.000 0.767 200 G HN 0.357 nan 8.290 nan 0.000 0.552 201 V N 0.748 120.567 119.914 -0.159 0.000 2.270 201 V HA -0.176 3.940 4.120 -0.007 0.000 0.245 201 V C 2.658 178.671 176.094 -0.135 0.000 1.043 201 V CA 2.262 64.490 62.300 -0.120 0.000 1.014 201 V CB -0.654 31.130 31.823 -0.066 0.000 0.645 201 V HN 0.471 nan 8.190 nan 0.000 0.447 202 E N -0.190 119.928 120.200 -0.137 0.000 2.130 202 E HA -0.252 4.094 4.350 -0.007 0.000 0.196 202 E C 2.077 178.556 176.600 -0.201 0.000 0.998 202 E CA 1.219 57.541 56.400 -0.131 0.000 0.806 202 E CB -0.128 29.520 29.700 -0.086 0.000 0.738 202 E HN 0.518 nan 8.360 nan 0.000 0.459 203 Q N -0.715 118.876 119.800 -0.348 0.000 2.403 203 Q HA 0.083 4.419 4.340 -0.007 0.000 0.203 203 Q C 0.740 176.600 176.000 -0.233 0.000 0.932 203 Q CA 0.647 56.242 55.803 -0.345 0.000 0.945 203 Q CB 1.041 29.420 28.738 -0.598 0.000 1.045 203 Q HN 0.393 nan 8.270 nan 0.000 0.511 204 G N 1.541 110.226 108.800 -0.192 0.000 2.272 204 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.280 204 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.280 204 G C 0.403 175.217 174.900 -0.143 0.000 1.067 204 G CA 0.370 45.386 45.100 -0.140 0.000 0.902 204 G HN 0.350 nan 8.290 nan 0.000 0.500 205 V N -3.070 116.741 119.914 -0.172 0.000 3.096 205 V HA 0.424 4.540 4.120 -0.007 0.000 0.306 205 V C 1.167 177.180 176.094 -0.135 0.000 1.088 205 V CA 0.659 62.860 62.300 -0.166 0.000 1.129 205 V CB 1.076 32.773 31.823 -0.210 0.000 1.014 205 V HN 0.175 nan 8.190 nan 0.000 0.486 206 D N 2.180 122.503 120.400 -0.129 0.000 2.271 206 D HA 0.169 4.805 4.640 -0.007 0.000 0.206 206 D C 0.646 176.892 176.300 -0.090 0.000 0.967 206 D CA 1.472 55.414 54.000 -0.095 0.000 0.867 206 D CB 0.414 41.167 40.800 -0.077 0.000 0.960 206 D HN 0.822 nan 8.370 nan 0.000 0.509 207 M N -0.687 118.831 119.600 -0.138 0.000 2.534 207 M HA 0.409 4.885 4.480 -0.007 0.000 0.280 207 M C -1.912 174.268 176.300 -0.200 0.000 1.217 207 M CA -0.882 54.350 55.300 -0.112 0.000 0.893 207 M CB 2.656 35.236 32.600 -0.033 0.000 1.730 207 M HN -0.416 nan 8.290 nan 0.000 0.483 208 I N 2.770 123.284 120.570 -0.092 0.000 2.378 208 I HA 0.442 4.608 4.170 -0.007 0.000 0.291 208 I C -1.162 175.039 176.117 0.139 0.000 0.992 208 I CA -0.654 60.591 61.300 -0.092 0.000 1.154 208 I CB 1.212 39.180 38.000 -0.053 0.000 1.315 208 I HN 0.588 nan 8.210 nan 0.000 0.448 209 F N 4.823 124.741 119.950 -0.053 0.000 2.368 209 F HA 0.480 5.003 4.527 -0.007 0.000 0.362 209 F C 0.839 176.626 175.800 -0.023 0.000 1.137 209 F CA -1.493 56.491 58.000 -0.027 0.000 1.161 209 F CB 0.520 39.512 39.000 -0.012 0.000 1.265 209 F HN 0.454 nan 8.300 nan 0.000 0.530 210 A N 2.827 125.743 122.820 0.161 0.000 2.276 210 A HA 0.518 4.834 4.320 -0.007 0.000 0.300 210 A C 0.463 178.103 177.584 0.093 0.000 1.235 210 A CA -0.357 51.734 52.037 0.090 0.000 0.867 210 A CB 0.154 19.187 19.000 0.055 0.000 1.137 210 A HN 0.576 nan 8.150 nan 0.000 0.527 211 S N 1.392 117.156 115.700 0.106 0.000 2.564 211 S HA 0.370 4.836 4.470 -0.007 0.000 0.278 211 S C 0.162 174.888 174.600 0.210 0.000 1.333 211 S CA 0.135 58.419 58.200 0.140 0.000 1.048 211 S CB -0.179 63.094 63.200 0.121 0.000 0.900 211 S HN 1.329 nan 8.310 nan 0.000 0.505 212 F N 1.681 121.624 119.950 -0.012 0.000 3.039 212 F HA -0.165 4.359 4.527 -0.005 0.000 0.287 212 F C -0.572 175.205 175.800 -0.037 0.000 0.956 212 F CA -0.262 57.721 58.000 -0.029 0.000 0.971 212 F CB -1.312 37.668 39.000 -0.032 0.000 0.943 212 F HN 0.395 nan 8.300 nan 0.000 0.766 213 I N 2.184 122.712 120.570 -0.069 0.000 2.471 213 I HA 0.086 4.252 4.170 -0.007 0.000 0.286 213 I C 1.431 177.402 176.117 -0.243 0.000 1.079 213 I CA 0.355 61.571 61.300 -0.140 0.000 1.398 213 I CB 1.175 39.135 38.000 -0.066 0.000 1.403 213 I HN 0.347 nan 8.210 nan 0.000 0.530 214 R N 3.048 123.375 120.500 -0.290 0.000 2.419 214 R HA 0.143 4.479 4.340 -0.007 0.000 0.235 214 R C -0.022 176.155 176.300 -0.204 0.000 0.899 214 R CA 0.084 55.990 56.100 -0.323 0.000 1.048 214 R CB 0.620 30.650 30.300 -0.451 0.000 1.182 214 R HN 0.797 nan 8.270 nan 0.000 0.544 215 S N -2.175 113.435 115.700 -0.149 0.000 2.567 215 S HA 0.471 4.937 4.470 -0.007 0.000 0.270 215 S C 0.310 174.865 174.600 -0.076 0.000 1.152 215 S CA -0.417 57.721 58.200 -0.103 0.000 0.835 215 S CB 1.346 64.489 63.200 -0.094 0.000 1.115 215 S HN -0.025 nan 8.310 nan 0.000 0.459 216 A N 0.993 123.778 122.820 -0.058 0.000 1.933 216 A HA -0.050 4.266 4.320 -0.007 0.000 0.218 216 A C 1.911 179.472 177.584 -0.037 0.000 1.175 216 A CA 1.869 53.879 52.037 -0.044 0.000 0.628 216 A CB -1.101 17.877 19.000 -0.036 0.000 0.814 216 A HN 0.984 nan 8.150 nan 0.000 0.444 217 E N -0.109 120.069 120.200 -0.037 0.000 2.204 217 E HA -0.247 4.099 4.350 -0.007 0.000 0.195 217 E C 1.945 178.528 176.600 -0.028 0.000 0.990 217 E CA 1.259 57.642 56.400 -0.028 0.000 0.821 217 E CB -0.168 29.517 29.700 -0.026 0.000 0.750 217 E HN 0.793 nan 8.360 nan 0.000 0.477 218 Q N -0.100 119.676 119.800 -0.040 0.000 2.230 218 Q HA -0.081 4.255 4.340 -0.007 0.000 0.202 218 Q C 2.269 178.253 176.000 -0.027 0.000 0.963 218 Q CA 1.094 56.875 55.803 -0.036 0.000 0.866 218 Q CB 0.283 28.986 28.738 -0.059 0.000 0.931 218 Q HN 0.218 nan 8.270 nan 0.000 0.452 219 V N 0.430 120.327 119.914 -0.029 0.000 2.358 219 V HA -0.160 3.956 4.120 -0.007 0.000 0.246 219 V C 2.252 178.337 176.094 -0.014 0.000 1.047 219 V CA 1.944 64.232 62.300 -0.020 0.000 1.035 219 V CB -1.080 30.730 31.823 -0.022 0.000 0.658 219 V HN 0.489 nan 8.190 nan 0.000 0.452 220 G N -0.058 108.733 108.800 -0.015 0.000 2.422 220 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.218 220 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.218 220 G C 1.202 176.098 174.900 -0.007 0.000 1.146 220 G CA 0.999 46.093 45.100 -0.011 0.000 0.769 220 G HN 0.512 nan 8.290 nan 0.000 0.547 221 D N 0.464 120.860 120.400 -0.006 0.000 2.117 221 D HA -0.104 4.532 4.640 -0.007 0.000 0.197 221 D C 2.767 179.068 176.300 0.002 0.000 0.987 221 D CA 0.848 54.847 54.000 -0.001 0.000 0.829 221 D CB -0.530 40.270 40.800 0.001 0.000 0.961 221 D HN 0.227 nan 8.370 nan 0.000 0.460 222 V N 1.052 120.966 119.914 -0.000 0.000 2.332 222 V HA -0.261 3.855 4.120 -0.007 0.000 0.248 222 V C 2.543 178.634 176.094 -0.004 0.000 1.055 222 V CA 1.718 64.017 62.300 -0.000 0.000 1.038 222 V CB -0.462 31.361 31.823 0.000 0.000 0.651 222 V HN 0.057 nan 8.190 nan 0.000 0.450 223 R N 0.723 121.219 120.500 -0.005 0.000 2.081 223 R HA -0.135 4.201 4.340 -0.007 0.000 0.235 223 R C 2.227 178.524 176.300 -0.004 0.000 1.131 223 R CA 1.734 57.830 56.100 -0.007 0.000 0.960 223 R CB -0.395 29.901 30.300 -0.007 0.000 0.856 223 R HN 0.454 nan 8.270 nan 0.000 0.436 224 K N -0.489 119.910 120.400 -0.001 0.000 2.148 224 K HA 0.002 4.318 4.320 -0.007 0.000 0.204 224 K C 1.928 178.530 176.600 0.004 0.000 1.050 224 K CA 1.212 57.500 56.287 0.002 0.000 0.942 224 K CB -0.086 32.416 32.500 0.003 0.000 0.724 224 K HN 0.276 nan 8.250 nan 0.000 0.446 225 A N 0.913 123.736 122.820 0.005 0.000 2.067 225 A HA -0.061 4.255 4.320 -0.007 0.000 0.219 225 A C 1.930 179.516 177.584 0.003 0.000 1.158 225 A CA 0.977 53.019 52.037 0.009 0.000 0.661 225 A CB -0.391 18.616 19.000 0.012 0.000 0.801 225 A HN 0.156 nan 8.150 nan 0.000 0.452 226 L N -1.306 119.914 121.223 -0.005 0.000 2.240 226 L HA 0.188 4.524 4.340 -0.007 0.000 0.211 226 L C 1.502 178.367 176.870 -0.009 0.000 1.106 226 L CA 0.579 55.411 54.840 -0.014 0.000 0.793 226 L CB -0.743 41.302 42.059 -0.023 0.000 0.927 226 L HN 0.623 nan 8.230 nan 0.000 0.446 227 G N -0.219 108.579 108.800 -0.003 0.000 2.760 227 G HA2 -0.207 3.749 3.960 -0.007 0.000 0.246 227 G HA3 -0.207 3.749 3.960 -0.007 0.000 0.246 227 G C -2.138 172.760 174.900 -0.003 0.000 1.359 227 G CA -0.258 44.842 45.100 0.000 0.000 0.861 227 G HN 0.055 nan 8.290 nan 0.000 0.541 228 P HA 0.059 nan 4.420 nan 0.000 0.225 228 P C 1.307 178.605 177.300 -0.003 0.000 1.156 228 P CA 1.247 64.347 63.100 -0.000 0.000 0.787 228 P CB 0.071 31.772 31.700 0.003 0.000 0.802 229 K N -0.528 119.868 120.400 -0.006 0.000 2.432 229 K HA 0.114 4.430 4.320 -0.007 0.000 0.196 229 K C 1.746 178.334 176.600 -0.020 0.000 1.038 229 K CA 0.828 57.108 56.287 -0.011 0.000 0.986 229 K CB -0.275 32.217 32.500 -0.012 0.000 0.782 229 K HN 0.142 nan 8.250 nan 0.000 0.485 230 G N 1.492 110.281 108.800 -0.020 0.000 3.605 230 G HA2 -0.058 3.898 3.960 -0.007 0.000 0.277 230 G HA3 -0.058 3.898 3.960 -0.007 0.000 0.277 230 G C 1.022 175.909 174.900 -0.022 0.000 1.093 230 G CA -0.436 44.646 45.100 -0.029 0.000 0.821 230 G HN 0.222 nan 8.290 nan 0.000 0.532 231 R N -0.341 120.151 120.500 -0.013 0.000 2.189 231 R HA 0.029 4.365 4.340 -0.007 0.000 0.223 231 R C 0.357 176.654 176.300 -0.006 0.000 1.092 231 R CA 1.236 57.332 56.100 -0.007 0.000 0.989 231 R CB -0.001 30.299 30.300 -0.000 0.000 0.876 231 R HN 0.026 nan 8.270 nan 0.000 0.457 232 D N 0.831 121.226 120.400 -0.009 0.000 2.369 232 D HA 0.207 4.843 4.640 -0.007 0.000 0.211 232 D C 0.323 176.614 176.300 -0.016 0.000 1.077 232 D CA 0.027 54.024 54.000 -0.006 0.000 0.842 232 D CB 0.354 41.153 40.800 -0.001 0.000 0.947 232 D HN 0.236 nan 8.370 nan 0.000 0.509 233 I N 1.510 122.064 120.570 -0.026 0.000 2.471 233 I HA 0.073 4.239 4.170 -0.007 0.000 0.286 233 I C 0.745 176.849 176.117 -0.022 0.000 1.079 233 I CA -0.173 61.105 61.300 -0.036 0.000 1.398 233 I CB 0.707 38.673 38.000 -0.056 0.000 1.403 233 I HN -0.346 nan 8.210 nan 0.000 0.530 234 M N 6.740 126.332 119.600 -0.013 0.000 2.233 234 M HA 0.346 4.822 4.480 -0.007 0.000 0.350 234 M C -0.413 175.900 176.300 0.022 0.000 1.176 234 M CA 0.135 55.440 55.300 0.008 0.000 1.150 234 M CB 0.874 33.489 32.600 0.026 0.000 1.530 234 M HN 0.397 nan 8.290 nan 0.000 0.459 235 I N 4.194 124.780 120.570 0.027 0.000 2.328 235 I HA 0.282 4.448 4.170 -0.007 0.000 0.287 235 I C -0.700 175.454 176.117 0.062 0.000 1.012 235 I CA -0.568 60.756 61.300 0.041 0.000 1.195 235 I CB 0.835 38.845 38.000 0.016 0.000 1.350 235 I HN 0.448 nan 8.210 nan 0.000 0.464 236 I N 5.931 126.574 120.570 0.122 0.000 2.312 236 I HA 0.200 4.366 4.170 -0.007 0.000 0.290 236 I C 0.044 176.188 176.117 0.044 0.000 1.008 236 I CA -0.623 60.729 61.300 0.086 0.000 1.226 236 I CB 1.031 39.114 38.000 0.139 0.000 1.371 236 I HN 0.523 nan 8.210 nan 0.000 0.468 237 C N 6.540 125.837 119.300 -0.003 0.000 2.415 237 C HA 0.273 4.729 4.460 -0.007 0.000 0.369 237 C C 0.893 175.865 174.990 -0.031 0.000 1.279 237 C CA -0.896 58.117 59.018 -0.009 0.000 1.886 237 C CB -0.274 27.453 27.740 -0.023 0.000 2.468 237 C HN 0.593 nan 8.230 nan 0.000 0.553 238 K N 3.710 124.106 120.400 -0.007 0.000 2.285 238 K HA 0.388 4.704 4.320 -0.007 0.000 0.286 238 K C -0.344 176.258 176.600 0.004 0.000 1.072 238 K CA -0.118 56.163 56.287 -0.011 0.000 0.913 238 K CB 0.473 32.992 32.500 0.031 0.000 1.067 238 K HN 0.494 nan 8.250 nan 0.000 0.479 239 I N 3.812 124.375 120.570 -0.012 0.000 2.312 239 I HA 0.070 4.236 4.170 -0.007 0.000 0.291 239 I C 0.740 176.873 176.117 0.028 0.000 1.031 239 I CA 0.353 61.647 61.300 -0.011 0.000 1.293 239 I CB 0.804 38.788 38.000 -0.027 0.000 1.403 239 I HN 0.780 nan 8.210 nan 0.000 0.484 240 E N 4.197 124.436 120.200 0.065 0.000 2.606 240 E HA 0.074 4.420 4.350 -0.007 0.000 0.224 240 E C -0.054 176.638 176.600 0.154 0.000 0.930 240 E CA -0.087 56.395 56.400 0.137 0.000 1.125 240 E CB 0.820 30.681 29.700 0.269 0.000 1.123 240 E HN 0.751 nan 8.360 nan 0.000 0.522 241 N N -0.558 118.192 118.700 0.082 0.000 3.243 241 N HA -0.021 4.715 4.740 -0.007 0.000 0.280 241 N C 0.586 176.085 175.510 -0.018 0.000 1.545 241 N CA -0.382 52.716 53.050 0.081 0.000 0.854 241 N CB 0.348 38.920 38.487 0.141 0.000 1.612 241 N HN -0.058 nan 8.380 nan 0.000 0.577 242 H N -1.280 117.798 119.070 0.014 0.000 2.421 242 H HA 0.053 4.604 4.556 -0.007 0.000 0.298 242 H C 1.276 176.588 175.328 -0.027 0.000 1.087 242 H CA 1.814 57.860 56.048 -0.003 0.000 1.330 242 H CB -0.095 29.669 29.762 0.003 0.000 1.388 242 H HN 0.591 nan 8.280 nan 0.000 0.526 243 Q N 0.572 119.914 119.800 -0.763 0.000 2.050 243 Q HA -0.083 4.253 4.340 -0.007 0.000 0.202 243 Q C 2.804 178.655 176.000 -0.249 0.000 0.980 243 Q CA 1.264 56.784 55.803 -0.473 0.000 0.840 243 Q CB -0.321 28.113 28.738 -0.507 0.000 0.898 243 Q HN 0.717 nan 8.270 nan 0.000 0.424 244 G N 0.247 108.905 108.800 -0.237 0.000 2.440 244 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.218 244 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.218 244 G C 1.503 176.349 174.900 -0.090 0.000 1.154 244 G CA 1.038 46.048 45.100 -0.149 0.000 0.767 244 G HN 0.218 nan 8.290 nan 0.000 0.552 245 V N 0.475 120.350 119.914 -0.065 0.000 2.307 245 V HA -0.231 3.885 4.120 -0.007 0.000 0.245 245 V C 2.901 178.981 176.094 -0.023 0.000 1.045 245 V CA 2.240 64.525 62.300 -0.026 0.000 1.024 245 V CB -0.652 31.176 31.823 0.007 0.000 0.651 245 V HN 0.434 nan 8.190 nan 0.000 0.449 246 Q N 0.168 119.954 119.800 -0.022 0.000 2.084 246 Q HA -0.166 4.170 4.340 -0.007 0.000 0.202 246 Q C 1.516 177.498 176.000 -0.029 0.000 0.978 246 Q CA 1.483 57.279 55.803 -0.011 0.000 0.844 246 Q CB -0.212 28.530 28.738 0.006 0.000 0.898 246 Q HN 0.572 nan 8.270 nan 0.000 0.426 247 N N 0.359 119.028 118.700 -0.052 0.000 2.314 247 N HA 0.004 4.740 4.740 -0.007 0.000 0.200 247 N C 1.131 176.611 175.510 -0.050 0.000 1.135 247 N CA 0.086 53.104 53.050 -0.054 0.000 0.835 247 N CB 0.259 38.702 38.487 -0.074 0.000 0.989 247 N HN 0.183 nan 8.380 nan 0.000 0.478 248 I N 1.381 121.925 120.570 -0.043 0.000 2.264 248 I HA -0.264 3.902 4.170 -0.007 0.000 0.248 248 I C 1.327 177.422 176.117 -0.036 0.000 1.111 248 I CA 1.599 62.875 61.300 -0.040 0.000 1.382 248 I CB -0.043 37.938 38.000 -0.032 0.000 1.060 248 I HN 0.005 nan 8.210 nan 0.000 0.418 249 D N 0.052 120.432 120.400 -0.032 0.000 2.092 249 D HA -0.183 4.453 4.640 -0.007 0.000 0.193 249 D C 2.449 178.729 176.300 -0.032 0.000 0.994 249 D CA 2.036 56.018 54.000 -0.031 0.000 0.828 249 D CB -0.546 40.237 40.800 -0.028 0.000 0.963 249 D HN 0.533 nan 8.370 nan 0.000 0.450 250 S N 0.138 115.818 115.700 -0.033 0.000 2.423 250 S HA -0.060 4.406 4.470 -0.007 0.000 0.231 250 S C 2.270 176.848 174.600 -0.036 0.000 1.014 250 S CA 0.347 58.527 58.200 -0.033 0.000 0.965 250 S CB -0.516 62.664 63.200 -0.033 0.000 0.785 250 S HN 0.232 nan 8.310 nan 0.000 0.495 251 I N 1.320 121.866 120.570 -0.041 0.000 2.202 251 I HA -0.099 4.067 4.170 -0.007 0.000 0.242 251 I C 2.411 178.506 176.117 -0.035 0.000 1.091 251 I CA 1.170 62.445 61.300 -0.042 0.000 1.368 251 I CB -0.376 37.593 38.000 -0.052 0.000 1.058 251 I HN 0.264 nan 8.210 nan 0.000 0.410 252 I N 0.657 121.207 120.570 -0.035 0.000 2.163 252 I HA -0.341 3.825 4.170 -0.007 0.000 0.243 252 I C 2.540 178.639 176.117 -0.029 0.000 1.085 252 I CA 1.625 62.906 61.300 -0.032 0.000 1.347 252 I CB -0.361 37.620 38.000 -0.031 0.000 1.044 252 I HN 0.263 nan 8.210 nan 0.000 0.408 253 E N 0.406 120.588 120.200 -0.029 0.000 2.097 253 E HA -0.248 4.098 4.350 -0.007 0.000 0.196 253 E C 1.984 178.569 176.600 -0.026 0.000 1.000 253 E CA 1.298 57.682 56.400 -0.027 0.000 0.804 253 E CB 0.167 29.851 29.700 -0.027 0.000 0.740 253 E HN 0.356 nan 8.360 nan 0.000 0.454 254 E N 0.167 120.351 120.200 -0.025 0.000 2.299 254 E HA -0.013 4.333 4.350 -0.007 0.000 0.193 254 E C 0.990 177.578 176.600 -0.020 0.000 0.998 254 E CA 0.370 56.757 56.400 -0.023 0.000 0.851 254 E CB 0.176 29.862 29.700 -0.023 0.000 0.795 254 E HN 0.180 nan 8.360 nan 0.000 0.492 255 S N 0.394 116.081 115.700 -0.021 0.000 2.707 255 S HA 0.219 4.685 4.470 -0.007 0.000 0.276 255 S C 0.570 175.162 174.600 -0.014 0.000 1.179 255 S CA -0.656 57.535 58.200 -0.015 0.000 0.992 255 S CB 1.285 64.475 63.200 -0.017 0.000 1.030 255 S HN -0.168 nan 8.310 nan 0.000 0.554 256 D N 0.095 120.491 120.400 -0.006 0.000 2.349 256 D HA 0.352 4.988 4.640 -0.007 0.000 0.214 256 D C 0.810 177.107 176.300 -0.004 0.000 1.063 256 D CA 0.756 54.753 54.000 -0.005 0.000 0.847 256 D CB 0.553 41.356 40.800 0.006 0.000 0.933 256 D HN 0.803 nan 8.370 nan 0.000 0.513 257 G N 0.163 108.958 108.800 -0.008 0.000 2.324 257 G HA2 0.315 4.271 3.960 -0.007 0.000 0.293 257 G HA3 0.315 4.271 3.960 -0.007 0.000 0.293 257 G C -1.979 172.900 174.900 -0.035 0.000 1.297 257 G CA -0.749 44.339 45.100 -0.020 0.000 0.853 257 G HN -0.057 nan 8.290 nan 0.000 0.535 258 I N 0.537 121.071 120.570 -0.060 0.000 2.686 258 I HA 0.522 4.688 4.170 -0.007 0.000 0.295 258 I C -0.327 175.716 176.117 -0.124 0.000 1.114 258 I CA -0.649 60.606 61.300 -0.075 0.000 1.038 258 I CB 1.970 39.937 38.000 -0.055 0.000 1.238 258 I HN 0.693 nan 8.210 nan 0.000 0.420 259 M N 5.927 125.439 119.600 -0.147 0.000 2.167 259 M HA 0.457 4.933 4.480 -0.007 0.000 0.333 259 M C -1.390 174.847 176.300 -0.104 0.000 1.030 259 M CA -0.689 54.502 55.300 -0.182 0.000 0.963 259 M CB 1.514 33.940 32.600 -0.289 0.000 1.589 259 M HN 0.290 nan 8.290 nan 0.000 0.431 260 V N 5.201 125.063 119.914 -0.085 0.000 2.339 260 V HA 0.351 4.467 4.120 -0.007 0.000 0.261 260 V C 0.415 176.487 176.094 -0.037 0.000 1.058 260 V CA -0.479 61.793 62.300 -0.046 0.000 0.897 260 V CB 0.464 32.267 31.823 -0.033 0.000 1.052 260 V HN 0.889 nan 8.190 nan 0.000 0.480 261 A N 5.323 128.132 122.820 -0.018 0.000 2.910 261 A HA 0.468 4.784 4.320 -0.007 0.000 0.316 261 A C 1.290 178.882 177.584 0.014 0.000 1.493 261 A CA -0.514 51.521 52.037 -0.002 0.000 1.150 261 A CB -0.134 18.875 19.000 0.016 0.000 1.159 261 A HN 0.829 nan 8.150 nan 0.000 0.526 262 R N 1.358 121.863 120.500 0.008 0.000 2.096 262 R HA -0.077 4.259 4.340 -0.007 0.000 0.235 262 R C 2.270 178.585 176.300 0.026 0.000 1.127 262 R CA 1.865 57.974 56.100 0.016 0.000 0.968 262 R CB -0.287 30.019 30.300 0.010 0.000 0.861 262 R HN 0.657 nan 8.270 nan 0.000 0.440 263 G N 0.662 109.477 108.800 0.025 0.000 2.402 263 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.216 263 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.216 263 G C 0.679 175.604 174.900 0.041 0.000 1.162 263 G CA 1.155 46.273 45.100 0.030 0.000 0.777 263 G HN 0.290 nan 8.290 nan 0.000 0.539 264 D N 0.407 120.833 120.400 0.045 0.000 2.117 264 D HA -0.043 4.593 4.640 -0.007 0.000 0.198 264 D C 2.506 178.852 176.300 0.077 0.000 0.982 264 D CA 0.403 54.438 54.000 0.058 0.000 0.828 264 D CB -0.158 40.679 40.800 0.061 0.000 0.967 264 D HN 0.266 nan 8.370 nan 0.000 0.464 265 L N 0.635 121.899 121.223 0.069 0.000 2.012 265 L HA -0.116 4.220 4.340 -0.007 0.000 0.210 265 L C 2.519 179.435 176.870 0.077 0.000 1.073 265 L CA 1.471 56.356 54.840 0.075 0.000 0.748 265 L CB -0.735 41.357 42.059 0.054 0.000 0.891 265 L HN 0.180 nan 8.230 nan 0.000 0.431 266 G N -1.016 107.821 108.800 0.061 0.000 2.559 266 G HA2 -0.095 3.861 3.960 -0.007 0.000 0.216 266 G HA3 -0.095 3.861 3.960 -0.007 0.000 0.216 266 G C 1.515 176.459 174.900 0.074 0.000 1.126 266 G CA 0.500 45.634 45.100 0.057 0.000 0.778 266 G HN 0.214 nan 8.290 nan 0.000 0.543 267 V N 0.505 120.476 119.914 0.095 0.000 2.427 267 V HA -0.126 3.990 4.120 -0.007 0.000 0.248 267 V C 2.366 178.605 176.094 0.240 0.000 1.051 267 V CA 2.144 64.530 62.300 0.142 0.000 1.048 267 V CB -0.240 31.670 31.823 0.144 0.000 0.666 267 V HN 0.522 nan 8.190 nan 0.000 0.456 268 E N -1.037 119.273 120.200 0.184 0.000 2.490 268 E HA 0.334 4.680 4.350 -0.007 0.000 0.209 268 E C 0.130 176.803 176.600 0.121 0.000 0.971 268 E CA 0.012 56.514 56.400 0.170 0.000 0.988 268 E CB 0.798 30.571 29.700 0.121 0.000 1.029 268 E HN 0.476 nan 8.360 nan 0.000 0.496 269 I N 2.078 122.709 120.570 0.102 0.000 2.569 269 I HA 0.295 4.461 4.170 -0.007 0.000 0.296 269 I C -2.484 173.666 176.117 0.054 0.000 1.028 269 I CA -2.904 58.438 61.300 0.070 0.000 1.082 269 I CB 1.837 39.878 38.000 0.068 0.000 1.264 269 I HN -0.310 nan 8.210 nan 0.000 0.429 270 P HA -0.023 nan 4.420 nan 0.000 0.264 270 P C 0.412 177.725 177.300 0.022 0.000 1.183 270 P CA 0.140 63.254 63.100 0.023 0.000 0.763 270 P CB 0.783 32.492 31.700 0.015 0.000 0.807 271 A N 4.629 127.459 122.820 0.016 0.000 1.978 271 A HA -0.224 4.092 4.320 -0.007 0.000 0.220 271 A C 1.861 179.453 177.584 0.014 0.000 1.170 271 A CA 1.649 53.695 52.037 0.015 0.000 0.636 271 A CB -0.810 18.196 19.000 0.010 0.000 0.810 271 A HN 0.667 nan 8.150 nan 0.000 0.448 272 E N 0.606 120.813 120.200 0.012 0.000 2.152 272 E HA -0.181 4.165 4.350 -0.007 0.000 0.192 272 E C 1.587 178.194 176.600 0.012 0.000 0.983 272 E CA 1.370 57.777 56.400 0.011 0.000 0.818 272 E CB -0.418 29.286 29.700 0.007 0.000 0.758 272 E HN 0.662 nan 8.360 nan 0.000 0.467 273 K N 0.797 121.206 120.400 0.015 0.000 2.155 273 K HA 0.022 4.338 4.320 -0.007 0.000 0.203 273 K C 2.297 178.909 176.600 0.020 0.000 1.052 273 K CA 0.933 57.230 56.287 0.017 0.000 0.948 273 K CB 0.036 32.548 32.500 0.020 0.000 0.728 273 K HN -0.046 nan 8.250 nan 0.000 0.448 274 V N 1.223 121.150 119.914 0.023 0.000 2.392 274 V HA -0.233 3.883 4.120 -0.007 0.000 0.249 274 V C 2.244 178.348 176.094 0.018 0.000 1.059 274 V CA 1.464 63.778 62.300 0.023 0.000 1.051 274 V CB -0.374 31.465 31.823 0.026 0.000 0.658 274 V HN 0.076 nan 8.190 nan 0.000 0.455 275 V N -0.289 119.635 119.914 0.017 0.000 2.287 275 V HA -0.234 3.882 4.120 -0.007 0.000 0.248 275 V C 2.396 178.499 176.094 0.016 0.000 1.053 275 V CA 2.063 64.373 62.300 0.017 0.000 1.027 275 V CB -0.448 31.384 31.823 0.016 0.000 0.646 275 V HN 0.427 nan 8.190 nan 0.000 0.447 276 V N 0.155 120.077 119.914 0.013 0.000 2.358 276 V HA -0.191 3.925 4.120 -0.007 0.000 0.246 276 V C 2.684 178.783 176.094 0.009 0.000 1.047 276 V CA 1.756 64.063 62.300 0.010 0.000 1.035 276 V CB -1.075 30.753 31.823 0.008 0.000 0.658 276 V HN 0.551 nan 8.190 nan 0.000 0.452 277 A N -0.469 122.358 122.820 0.012 0.000 1.940 277 A HA -0.323 3.993 4.320 -0.007 0.000 0.219 277 A C 2.265 179.853 177.584 0.007 0.000 1.176 277 A CA 2.188 54.231 52.037 0.010 0.000 0.631 277 A CB -0.542 18.467 19.000 0.016 0.000 0.814 277 A HN 0.630 nan 8.150 nan 0.000 0.446 278 Q N -0.099 119.707 119.800 0.009 0.000 2.050 278 Q HA -0.230 4.106 4.340 -0.007 0.000 0.202 278 Q C 1.958 177.966 176.000 0.013 0.000 0.980 278 Q CA 1.977 57.785 55.803 0.008 0.000 0.840 278 Q CB -0.178 28.567 28.738 0.010 0.000 0.898 278 Q HN 0.679 nan 8.270 nan 0.000 0.424 279 K N 0.136 120.546 120.400 0.017 0.000 2.063 279 K HA -0.139 4.177 4.320 -0.007 0.000 0.208 279 K C 2.117 178.723 176.600 0.010 0.000 1.048 279 K CA 1.628 57.927 56.287 0.019 0.000 0.928 279 K CB -0.155 32.354 32.500 0.014 0.000 0.713 279 K HN 0.310 nan 8.250 nan 0.000 0.442 280 I N 0.989 121.561 120.570 0.002 0.000 2.202 280 I HA -0.280 3.886 4.170 -0.007 0.000 0.242 280 I C 2.215 178.329 176.117 -0.005 0.000 1.091 280 I CA 1.222 62.519 61.300 -0.005 0.000 1.368 280 I CB -0.221 37.776 38.000 -0.006 0.000 1.058 280 I HN 0.122 nan 8.210 nan 0.000 0.410 281 L N 0.191 121.411 121.223 -0.004 0.000 2.109 281 L HA -0.145 4.191 4.340 -0.007 0.000 0.207 281 L C 2.520 179.386 176.870 -0.006 0.000 1.086 281 L CA 1.237 56.071 54.840 -0.010 0.000 0.760 281 L CB -0.338 41.712 42.059 -0.015 0.000 0.910 281 L HN 0.222 nan 8.230 nan 0.000 0.437 282 I N -0.717 119.856 120.570 0.005 0.000 2.226 282 I HA -0.272 3.894 4.170 -0.007 0.000 0.245 282 I C 2.584 178.720 176.117 0.033 0.000 1.100 282 I CA 1.152 62.464 61.300 0.019 0.000 1.374 282 I CB -0.151 37.872 38.000 0.039 0.000 1.057 282 I HN 0.156 nan 8.210 nan 0.000 0.413 283 S N 0.419 116.135 115.700 0.026 0.000 2.368 283 S HA -0.140 4.326 4.470 -0.007 0.000 0.224 283 S C 1.919 176.517 174.600 -0.002 0.000 1.029 283 S CA 1.089 59.300 58.200 0.018 0.000 0.988 283 S CB -0.126 63.065 63.200 -0.014 0.000 0.838 283 S HN 0.347 nan 8.310 nan 0.000 0.462 284 K N 0.346 120.739 120.400 -0.012 0.000 2.152 284 K HA -0.077 4.239 4.320 -0.007 0.000 0.206 284 K C 2.230 178.818 176.600 -0.022 0.000 1.048 284 K CA 1.284 57.558 56.287 -0.021 0.000 0.933 284 K CB -0.326 32.160 32.500 -0.023 0.000 0.721 284 K HN 0.351 nan 8.250 nan 0.000 0.447 285 C N 0.745 120.036 119.300 -0.015 0.000 2.466 285 C HA -0.033 4.423 4.460 -0.007 0.000 0.278 285 C C 2.167 177.147 174.990 -0.017 0.000 1.288 285 C CA 0.545 59.552 59.018 -0.019 0.000 1.722 285 C CB -1.142 26.587 27.740 -0.019 0.000 2.017 285 C HN 0.548 nan 8.230 nan 0.000 0.488 286 N N 0.769 119.473 118.700 0.006 0.000 2.061 286 N HA -0.165 4.571 4.740 -0.007 0.000 0.193 286 N C 1.517 177.007 175.510 -0.032 0.000 1.030 286 N CA 1.503 54.564 53.050 0.018 0.000 0.856 286 N CB -0.183 38.372 38.487 0.115 0.000 1.023 286 N HN 0.306 nan 8.380 nan 0.000 0.424 287 V N 1.178 121.069 119.914 -0.040 0.000 2.407 287 V HA -0.173 3.943 4.120 -0.007 0.000 0.248 287 V C 2.209 178.258 176.094 -0.076 0.000 1.055 287 V CA 1.796 64.053 62.300 -0.072 0.000 1.049 287 V CB -0.753 31.036 31.823 -0.057 0.000 0.662 287 V HN 0.377 nan 8.190 nan 0.000 0.455 288 A N -0.393 122.394 122.820 -0.055 0.000 2.168 288 A HA 0.292 4.608 4.320 -0.007 0.000 0.215 288 A C 1.956 179.505 177.584 -0.058 0.000 1.152 288 A CA 1.051 53.057 52.037 -0.050 0.000 0.716 288 A CB -0.729 18.248 19.000 -0.038 0.000 0.794 288 A HN 1.303 nan 8.150 nan 0.000 0.465 289 G N -0.793 107.964 108.800 -0.071 0.000 2.198 289 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.257 289 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.257 289 G C -0.035 174.839 174.900 -0.043 0.000 1.042 289 G CA 0.711 45.770 45.100 -0.069 0.000 0.791 289 G HN 0.610 nan 8.290 nan 0.000 0.502 290 K N 0.440 120.819 120.400 -0.036 0.000 2.371 290 K HA 0.525 4.841 4.320 -0.007 0.000 0.251 290 K C -2.500 174.085 176.600 -0.024 0.000 0.934 290 K CA -2.270 54.001 56.287 -0.027 0.000 0.798 290 K CB 2.748 35.232 32.500 -0.027 0.000 1.204 290 K HN -0.033 nan 8.250 nan 0.000 0.427 291 P HA -0.023 nan 4.420 nan 0.000 0.268 291 P C -0.931 176.348 177.300 -0.035 0.000 1.204 291 P CA -0.221 62.867 63.100 -0.021 0.000 0.768 291 P CB 0.847 32.544 31.700 -0.005 0.000 0.842 292 V N 5.127 125.016 119.914 -0.041 0.000 2.638 292 V HA 0.490 4.606 4.120 -0.007 0.000 0.306 292 V C -0.647 175.404 176.094 -0.071 0.000 1.052 292 V CA -1.021 61.245 62.300 -0.056 0.000 0.885 292 V CB 1.491 33.291 31.823 -0.037 0.000 0.999 292 V HN 0.303 nan 8.190 nan 0.000 0.424 293 I N 6.429 126.934 120.570 -0.108 0.000 2.378 293 I HA 0.422 4.588 4.170 -0.007 0.000 0.291 293 I C -0.199 175.854 176.117 -0.107 0.000 0.992 293 I CA -0.400 60.824 61.300 -0.126 0.000 1.154 293 I CB 1.590 39.449 38.000 -0.236 0.000 1.315 293 I HN 0.646 nan 8.210 nan 0.000 0.448 294 C N 6.903 126.156 119.300 -0.079 0.000 2.265 294 C HA 0.844 5.300 4.460 -0.007 0.000 0.332 294 C C 0.446 175.401 174.990 -0.058 0.000 1.248 294 C CA -0.126 58.855 59.018 -0.060 0.000 1.727 294 C CB -0.892 26.821 27.740 -0.045 0.000 2.348 294 C HN 0.859 nan 8.230 nan 0.000 0.519 295 A N 4.998 127.786 122.820 -0.054 0.000 2.423 295 A HA 0.964 5.280 4.320 -0.007 0.000 0.304 295 A C 0.067 177.641 177.584 -0.017 0.000 1.104 295 A CA 0.428 52.439 52.037 -0.043 0.000 0.757 295 A CB 1.028 19.986 19.000 -0.071 0.000 1.313 295 A HN 2.416 nan 8.150 nan 0.000 0.423 296 T N -0.911 113.643 114.554 -0.001 0.000 0.541 296 T HA -0.143 4.203 4.350 -0.007 0.000 0.774 296 T C -0.053 174.651 174.700 0.007 0.000 0.992 296 T CA 0.897 63.003 62.100 0.011 0.000 4.077 296 T CB -1.795 67.084 68.868 0.017 0.000 2.303 296 T HN 2.235 nan 8.240 nan 0.000 0.398 297 Q N 1.352 121.159 119.800 0.011 0.000 2.451 297 Q HA -0.236 4.100 4.340 -0.007 0.000 0.305 297 Q C 1.091 177.093 176.000 0.003 0.000 1.345 297 Q CA 1.235 57.044 55.803 0.010 0.000 0.854 297 Q CB -1.037 27.708 28.738 0.012 0.000 1.162 297 Q HN 0.746 nan 8.270 nan 0.000 0.440 298 M N -0.709 118.890 119.600 -0.001 0.000 2.240 298 M HA 0.069 4.545 4.480 -0.007 0.000 0.257 298 M C 1.139 177.432 176.300 -0.012 0.000 1.107 298 M CA 1.220 56.513 55.300 -0.012 0.000 1.169 298 M CB 0.207 32.796 32.600 -0.018 0.000 1.307 298 M HN 0.335 nan 8.290 nan 0.000 0.447 299 L N 0.325 121.546 121.223 -0.004 0.000 2.960 299 L HA 0.208 4.544 4.340 -0.007 0.000 0.274 299 L C 1.312 178.191 176.870 0.015 0.000 1.327 299 L CA -0.152 54.692 54.840 0.007 0.000 0.860 299 L CB 0.571 42.638 42.059 0.013 0.000 1.239 299 L HN 0.320 nan 8.230 nan 0.000 0.551 300 E N 0.663 120.869 120.200 0.010 0.000 2.110 300 E HA -0.215 4.131 4.350 -0.007 0.000 0.193 300 E C 2.017 178.618 176.600 0.002 0.000 0.988 300 E CA 1.625 58.026 56.400 0.002 0.000 0.804 300 E CB 0.323 30.030 29.700 0.010 0.000 0.745 300 E HN 0.571 nan 8.360 nan 0.000 0.458 301 S N -0.116 115.599 115.700 0.026 0.000 2.547 301 S HA -0.120 4.346 4.470 -0.007 0.000 0.235 301 S C 1.714 176.343 174.600 0.049 0.000 0.980 301 S CA 0.601 58.828 58.200 0.046 0.000 0.941 301 S CB -0.116 63.116 63.200 0.053 0.000 0.763 301 S HN 0.285 nan 8.310 nan 0.000 0.532 302 M N 1.282 120.904 119.600 0.037 0.000 2.494 302 M HA 0.106 4.582 4.480 -0.007 0.000 0.232 302 M C 1.198 177.534 176.300 0.060 0.000 1.137 302 M CA 0.278 55.615 55.300 0.062 0.000 1.012 302 M CB -0.345 32.297 32.600 0.071 0.000 1.567 302 M HN 0.323 nan 8.290 nan 0.000 0.486 303 T N -0.154 114.352 114.554 -0.080 0.000 2.746 303 T HA -0.149 4.197 4.350 -0.007 0.000 0.267 303 T C 0.555 174.945 174.700 -0.518 0.000 1.039 303 T CA 1.596 63.488 62.100 -0.347 0.000 1.142 303 T CB -0.109 68.426 68.868 -0.556 0.000 0.866 303 T HN 0.482 nan 8.240 nan 0.000 0.444 304 Y N 0.258 120.653 120.300 0.159 0.000 2.432 304 Y HA 0.404 4.950 4.550 -0.007 0.000 0.252 304 Y C 0.571 176.651 175.900 0.300 0.000 1.097 304 Y CA -1.311 56.894 58.100 0.175 0.000 1.250 304 Y CB -0.095 38.418 38.460 0.088 0.000 1.245 304 Y HN 0.143 nan 8.280 nan 0.000 0.522 305 N N 2.820 121.717 118.700 0.328 0.000 2.456 305 N HA 0.182 4.918 4.740 -0.007 0.000 0.296 305 N C -2.099 173.360 175.510 -0.085 0.000 1.102 305 N CA -1.746 51.411 53.050 0.179 0.000 0.924 305 N CB 1.482 40.021 38.487 0.087 0.000 1.186 305 N HN -0.173 nan 8.380 nan 0.000 0.492 306 P HA -0.014 nan 4.420 nan 0.000 0.229 306 P C -0.365 176.676 177.300 -0.431 0.000 1.160 306 P CA 1.042 63.612 63.100 -0.883 0.000 0.777 306 P CB 0.585 31.911 31.700 -0.624 0.000 0.814 307 R N -0.092 120.279 120.500 -0.215 0.000 2.837 307 R HA 0.533 4.869 4.340 -0.007 0.000 0.271 307 R C -2.567 173.727 176.300 -0.010 0.000 0.993 307 R CA -2.146 53.885 56.100 -0.116 0.000 0.931 307 R CB 1.451 31.692 30.300 -0.099 0.000 1.206 307 R HN -0.039 nan 8.270 nan 0.000 0.474 308 P HA 0.128 nan 4.420 nan 0.000 0.281 308 P C -0.607 176.738 177.300 0.075 0.000 1.281 308 P CA -0.527 62.628 63.100 0.090 0.000 0.811 308 P CB 0.658 32.442 31.700 0.140 0.000 1.154 309 T N -3.055 111.534 114.554 0.058 0.000 2.882 309 T HA 0.222 4.568 4.350 -0.007 0.000 0.287 309 T C 1.351 176.084 174.700 0.055 0.000 1.014 309 T CA -0.576 61.553 62.100 0.049 0.000 1.049 309 T CB 0.746 69.636 68.868 0.037 0.000 1.001 309 T HN 0.362 nan 8.240 nan 0.000 0.525 310 R N 0.718 121.248 120.500 0.049 0.000 2.105 310 R HA -0.117 4.219 4.340 -0.007 0.000 0.239 310 R C 2.419 178.740 176.300 0.035 0.000 1.135 310 R CA 1.534 57.664 56.100 0.049 0.000 0.967 310 R CB -0.979 29.346 30.300 0.042 0.000 0.861 310 R HN 0.867 nan 8.270 nan 0.000 0.442 311 A N 0.735 123.572 122.820 0.029 0.000 1.969 311 A HA -0.142 4.174 4.320 -0.007 0.000 0.218 311 A C 1.845 179.438 177.584 0.015 0.000 1.169 311 A CA 1.251 53.301 52.037 0.022 0.000 0.635 311 A CB -0.276 18.736 19.000 0.020 0.000 0.810 311 A HN 0.442 nan 8.150 nan 0.000 0.445 312 E N -0.410 119.799 120.200 0.015 0.000 2.110 312 E HA -0.123 4.223 4.350 -0.007 0.000 0.193 312 E C 1.899 178.483 176.600 -0.026 0.000 0.988 312 E CA 1.280 57.680 56.400 0.001 0.000 0.804 312 E CB -0.173 29.534 29.700 0.013 0.000 0.745 312 E HN 0.413 nan 8.360 nan 0.000 0.458 313 V N 0.907 120.806 119.914 -0.024 0.000 2.453 313 V HA -0.226 3.890 4.120 -0.007 0.000 0.247 313 V C 2.477 178.536 176.094 -0.059 0.000 1.048 313 V CA 1.819 64.069 62.300 -0.083 0.000 1.049 313 V CB -0.341 31.453 31.823 -0.050 0.000 0.672 313 V HN 0.340 nan 8.190 nan 0.000 0.457 314 S N 0.241 115.935 115.700 -0.010 0.000 2.402 314 S HA -0.254 4.212 4.470 -0.007 0.000 0.229 314 S C 1.823 176.431 174.600 0.013 0.000 1.021 314 S CA 1.833 60.044 58.200 0.018 0.000 0.974 314 S CB -0.446 62.776 63.200 0.037 0.000 0.800 314 S HN 0.642 nan 8.310 nan 0.000 0.484 315 D N 1.064 121.462 120.400 -0.003 0.000 2.097 315 D HA -0.097 4.539 4.640 -0.007 0.000 0.195 315 D C 1.880 178.158 176.300 -0.037 0.000 0.989 315 D CA 1.591 55.587 54.000 -0.007 0.000 0.827 315 D CB -0.485 40.311 40.800 -0.007 0.000 0.966 315 D HN 0.308 nan 8.370 nan 0.000 0.456 316 V N 0.812 120.683 119.914 -0.072 0.000 2.295 316 V HA -0.209 3.907 4.120 -0.007 0.000 0.246 316 V C 2.638 178.639 176.094 -0.155 0.000 1.049 316 V CA 1.859 64.092 62.300 -0.112 0.000 1.024 316 V CB -1.045 30.689 31.823 -0.149 0.000 0.648 316 V HN 0.358 nan 8.190 nan 0.000 0.447 317 A N 0.405 123.126 122.820 -0.164 0.000 1.908 317 A HA -0.257 4.059 4.320 -0.007 0.000 0.218 317 A C 2.049 179.443 177.584 -0.317 0.000 1.181 317 A CA 2.152 54.019 52.037 -0.282 0.000 0.627 317 A CB -0.698 18.226 19.000 -0.128 0.000 0.818 317 A HN 0.613 nan 8.150 nan 0.000 0.445 318 N N 0.206 118.902 118.700 -0.007 0.000 2.309 318 N HA -0.061 4.675 4.740 -0.007 0.000 0.182 318 N C 1.844 177.387 175.510 0.054 0.000 1.018 318 N CA 1.227 54.368 53.050 0.151 0.000 0.876 318 N CB -0.432 38.156 38.487 0.168 0.000 0.972 318 N HN 0.497 nan 8.380 nan 0.000 0.434 319 A N 0.770 123.572 122.820 -0.030 0.000 1.933 319 A HA -0.080 4.236 4.320 -0.007 0.000 0.218 319 A C 2.499 180.046 177.584 -0.062 0.000 1.175 319 A CA 1.186 53.203 52.037 -0.033 0.000 0.628 319 A CB -0.606 18.360 19.000 -0.056 0.000 0.814 319 A HN 0.099 nan 8.150 nan 0.000 0.444 320 V N -1.145 118.661 119.914 -0.180 0.000 2.323 320 V HA -0.184 3.932 4.120 -0.007 0.000 0.244 320 V C 2.280 178.279 176.094 -0.159 0.000 1.041 320 V CA 1.820 63.975 62.300 -0.241 0.000 1.025 320 V CB -1.011 30.567 31.823 -0.407 0.000 0.656 320 V HN 0.543 nan 8.190 nan 0.000 0.451 321 F N 1.066 121.041 119.950 0.040 0.000 2.161 321 F HA -0.163 4.360 4.527 -0.007 0.000 0.300 321 F C 2.198 178.108 175.800 0.183 0.000 1.089 321 F CA 1.443 59.508 58.000 0.108 0.000 1.282 321 F CB -1.338 37.708 39.000 0.076 0.000 1.010 321 F HN 0.253 nan 8.300 nan 0.000 0.485 322 N N -0.790 118.080 118.700 0.283 0.000 2.364 322 N HA -0.024 4.712 4.740 -0.007 0.000 0.183 322 N C 1.541 177.222 175.510 0.285 0.000 1.022 322 N CA 0.799 53.978 53.050 0.215 0.000 0.883 322 N CB -0.190 38.368 38.487 0.119 0.000 0.965 322 N HN 0.427 nan 8.380 nan 0.000 0.438 323 G N -0.168 108.782 108.800 0.249 0.000 2.175 323 G HA2 -0.167 3.789 3.960 -0.007 0.000 0.182 323 G HA3 -0.167 3.789 3.960 -0.007 0.000 0.182 323 G C 0.086 174.995 174.900 0.016 0.000 1.003 323 G CA -0.122 45.080 45.100 0.171 0.000 0.666 323 G HN 0.470 nan 8.290 nan 0.000 0.506 324 A N 0.292 123.108 122.820 -0.007 0.000 2.567 324 A HA 0.461 4.777 4.320 -0.007 0.000 0.240 324 A C 1.132 178.678 177.584 -0.064 0.000 1.053 324 A CA 1.414 53.428 52.037 -0.037 0.000 0.755 324 A CB 0.074 19.046 19.000 -0.047 0.000 0.978 324 A HN 0.362 nan 8.150 nan 0.000 0.507 325 D N 0.464 120.832 120.400 -0.053 0.000 2.117 325 D HA 0.001 4.637 4.640 -0.007 0.000 0.198 325 D C 0.136 176.409 176.300 -0.046 0.000 0.982 325 D CA 1.573 55.543 54.000 -0.051 0.000 0.828 325 D CB 0.022 40.801 40.800 -0.034 0.000 0.967 325 D HN 0.553 nan 8.370 nan 0.000 0.464 326 C N 0.044 119.316 119.300 -0.046 0.000 2.712 326 C HA 0.673 5.129 4.460 -0.007 0.000 0.308 326 C C -0.437 174.523 174.990 -0.050 0.000 1.201 326 C CA -1.179 57.817 59.018 -0.037 0.000 1.554 326 C CB 1.534 29.259 27.740 -0.026 0.000 2.117 326 C HN 0.127 nan 8.230 nan 0.000 0.480 327 V N 1.016 120.906 119.914 -0.041 0.000 2.628 327 V HA 0.751 4.867 4.120 -0.007 0.000 0.306 327 V C -0.577 175.506 176.094 -0.020 0.000 1.045 327 V CA -0.613 61.662 62.300 -0.043 0.000 0.905 327 V CB 1.648 33.436 31.823 -0.057 0.000 0.997 327 V HN 0.985 nan 8.190 nan 0.000 0.436 328 M N 4.358 123.948 119.600 -0.017 0.000 2.456 328 M HA 0.701 5.177 4.480 -0.007 0.000 0.324 328 M C -1.820 174.492 176.300 0.021 0.000 1.124 328 M CA -0.729 54.579 55.300 0.013 0.000 0.959 328 M CB 2.047 34.648 32.600 0.002 0.000 1.692 328 M HN 0.754 nan 8.290 nan 0.000 0.444 329 L N 2.521 123.769 121.223 0.041 0.000 2.329 329 L HA 0.525 4.861 4.340 -0.007 0.000 0.279 329 L C -0.061 176.843 176.870 0.057 0.000 1.014 329 L CA -0.269 54.594 54.840 0.039 0.000 0.814 329 L CB 2.108 44.191 42.059 0.039 0.000 1.257 329 L HN 0.815 nan 8.230 nan 0.000 0.424 330 S N 0.934 116.663 115.700 0.048 0.000 3.446 330 S HA 0.187 4.653 4.470 -0.007 0.000 0.177 330 S C 1.480 176.107 174.600 0.044 0.000 0.834 330 S CA 0.334 58.570 58.200 0.061 0.000 1.201 330 S CB -0.093 63.141 63.200 0.056 0.000 0.765 330 S HN 0.854 nan 8.310 nan 0.000 0.761 331 G N 0.936 109.750 108.800 0.023 0.000 2.509 331 G HA2 -0.112 3.844 3.960 -0.007 0.000 0.218 331 G HA3 -0.112 3.844 3.960 -0.007 0.000 0.218 331 G C 0.936 175.807 174.900 -0.048 0.000 1.124 331 G CA 0.746 45.842 45.100 -0.007 0.000 0.776 331 G HN 0.512 nan 8.290 nan 0.000 0.547 332 E N 0.198 120.377 120.200 -0.036 0.000 2.160 332 E HA -0.108 4.238 4.350 -0.007 0.000 0.195 332 E C 2.716 179.309 176.600 -0.012 0.000 0.991 332 E CA 1.819 58.195 56.400 -0.040 0.000 0.810 332 E CB -0.117 29.581 29.700 -0.002 0.000 0.742 332 E HN 0.601 nan 8.360 nan 0.000 0.466 333 T N -3.210 111.352 114.554 0.014 0.000 3.000 333 T HA 0.381 4.727 4.350 -0.007 0.000 0.248 333 T C 1.952 176.674 174.700 0.037 0.000 1.034 333 T CA 0.213 62.332 62.100 0.031 0.000 1.060 333 T CB 0.148 69.046 68.868 0.049 0.000 0.983 333 T HN 0.124 nan 8.240 nan 0.000 0.482 334 A N 3.270 126.116 122.820 0.044 0.000 1.872 334 A HA 0.080 4.396 4.320 -0.007 0.000 0.214 334 A C 2.090 179.702 177.584 0.046 0.000 1.187 334 A CA 1.514 53.590 52.037 0.065 0.000 0.614 334 A CB -0.341 18.707 19.000 0.080 0.000 0.826 334 A HN 0.720 nan 8.150 nan 0.000 0.442 335 K N -1.430 118.979 120.400 0.015 0.000 2.533 335 K HA 0.353 4.669 4.320 -0.007 0.000 0.202 335 K C 0.609 177.198 176.600 -0.018 0.000 1.096 335 K CA 0.206 56.505 56.287 0.020 0.000 1.056 335 K CB 0.148 32.671 32.500 0.039 0.000 0.890 335 K HN 0.254 nan 8.250 nan 0.000 0.552 336 G N 1.332 110.086 108.800 -0.077 0.000 2.580 336 G HA2 0.075 4.031 3.960 -0.007 0.000 0.278 336 G HA3 0.075 4.031 3.960 -0.007 0.000 0.278 336 G C -0.148 174.688 174.900 -0.107 0.000 1.212 336 G CA -0.632 44.366 45.100 -0.171 0.000 0.939 336 G HN 0.203 nan 8.290 nan 0.000 0.513 337 K N -1.214 119.081 120.400 -0.175 0.000 2.367 337 K HA 0.157 4.473 4.320 -0.007 0.000 0.194 337 K C -0.458 175.770 176.600 -0.619 0.000 1.027 337 K CA 0.165 56.237 56.287 -0.359 0.000 1.075 337 K CB 0.164 32.426 32.500 -0.397 0.000 0.845 337 K HN 0.497 nan 8.250 nan 0.000 0.529 338 Y N 0.337 120.642 120.300 0.009 0.000 2.473 338 Y HA 0.276 4.822 4.550 -0.007 0.000 0.345 338 Y C -2.054 173.853 175.900 0.012 0.000 0.932 338 Y CA -2.247 55.862 58.100 0.014 0.000 1.124 338 Y CB 1.031 39.500 38.460 0.015 0.000 1.162 338 Y HN 0.049 nan 8.280 nan 0.000 0.629 339 P HA -0.186 nan 4.420 nan 0.000 0.216 339 P C 0.761 178.111 177.300 0.083 0.000 1.153 339 P CA 1.687 64.828 63.100 0.069 0.000 0.858 339 P CB 0.595 32.320 31.700 0.041 0.000 0.789 340 N N 0.040 118.792 118.700 0.086 0.000 2.171 340 N HA -0.112 4.624 4.740 -0.007 0.000 0.184 340 N C 1.751 177.315 175.510 0.091 0.000 1.021 340 N CA 1.145 54.242 53.050 0.079 0.000 0.854 340 N CB -0.681 37.847 38.487 0.068 0.000 0.994 340 N HN 0.220 nan 8.380 nan 0.000 0.426 341 E N 0.526 120.795 120.200 0.114 0.000 2.106 341 E HA -0.071 4.275 4.350 -0.007 0.000 0.192 341 E C 1.948 178.617 176.600 0.114 0.000 0.984 341 E CA 0.320 56.777 56.400 0.095 0.000 0.806 341 E CB -0.375 29.370 29.700 0.074 0.000 0.750 341 E HN 0.081 nan 8.360 nan 0.000 0.458 342 V N 0.023 120.014 119.914 0.128 0.000 2.358 342 V HA -0.202 3.914 4.120 -0.007 0.000 0.246 342 V C 1.949 178.109 176.094 0.109 0.000 1.047 342 V CA 1.394 63.772 62.300 0.130 0.000 1.035 342 V CB -0.112 31.774 31.823 0.104 0.000 0.658 342 V HN 0.149 nan 8.190 nan 0.000 0.452 343 V N 0.098 120.064 119.914 0.087 0.000 2.343 343 V HA -0.318 3.798 4.120 -0.007 0.000 0.247 343 V C 2.511 178.650 176.094 0.076 0.000 1.051 343 V CA 2.584 64.924 62.300 0.067 0.000 1.036 343 V CB -0.830 31.029 31.823 0.060 0.000 0.654 343 V HN 0.615 nan 8.190 nan 0.000 0.451 344 Q N -1.591 118.266 119.800 0.096 0.000 2.123 344 Q HA -0.180 4.156 4.340 -0.007 0.000 0.199 344 Q C 2.243 178.340 176.000 0.162 0.000 0.966 344 Q CA 1.691 57.555 55.803 0.101 0.000 0.845 344 Q CB -0.213 28.577 28.738 0.086 0.000 0.907 344 Q HN 0.713 nan 8.270 nan 0.000 0.439 345 Y N 0.832 121.133 120.300 0.002 0.000 2.263 345 Y HA -0.127 4.419 4.550 -0.006 0.000 0.292 345 Y C 2.069 177.962 175.900 -0.013 0.000 1.130 345 Y CA 1.160 59.255 58.100 -0.008 0.000 1.179 345 Y CB -0.234 38.218 38.460 -0.014 0.000 0.998 345 Y HN 0.066 nan 8.280 nan 0.000 0.532 346 M N -0.335 119.257 119.600 -0.014 0.000 2.108 346 M HA -0.185 4.291 4.480 -0.007 0.000 0.261 346 M C 2.248 178.495 176.300 -0.089 0.000 1.066 346 M CA 2.194 57.428 55.300 -0.110 0.000 1.107 346 M CB -0.268 32.305 32.600 -0.045 0.000 1.356 346 M HN 0.251 nan 8.290 nan 0.000 0.406 347 A N 0.312 123.119 122.820 -0.021 0.000 1.902 347 A HA -0.227 4.089 4.320 -0.007 0.000 0.217 347 A C 2.175 179.742 177.584 -0.029 0.000 1.181 347 A CA 2.020 54.047 52.037 -0.017 0.000 0.623 347 A CB -0.821 18.191 19.000 0.020 0.000 0.818 347 A HN 0.639 nan 8.150 nan 0.000 0.443 348 R N -0.320 120.185 120.500 0.007 0.000 2.073 348 R HA -0.097 4.239 4.340 -0.007 0.000 0.234 348 R C 1.941 178.203 176.300 -0.063 0.000 1.134 348 R CA 1.864 57.979 56.100 0.024 0.000 0.952 348 R CB -0.400 30.002 30.300 0.170 0.000 0.850 348 R HN 0.565 nan 8.270 nan 0.000 0.433 349 I N -0.098 120.361 120.570 -0.184 0.000 2.252 349 I HA -0.338 3.828 4.170 -0.007 0.000 0.245 349 I C 2.473 178.474 176.117 -0.194 0.000 1.102 349 I CA 0.891 62.050 61.300 -0.235 0.000 1.385 349 I CB -0.286 37.492 38.000 -0.371 0.000 1.064 349 I HN 0.329 nan 8.210 nan 0.000 0.414 350 C N 0.263 119.454 119.300 -0.181 0.000 2.413 350 C HA -0.164 4.292 4.460 -0.007 0.000 0.276 350 C C 2.738 177.622 174.990 -0.177 0.000 1.248 350 C CA 0.548 59.454 59.018 -0.187 0.000 1.742 350 C CB -0.901 26.753 27.740 -0.143 0.000 2.017 350 C HN 0.483 nan 8.230 nan 0.000 0.481 351 L N 1.462 122.607 121.223 -0.130 0.000 2.017 351 L HA -0.091 4.245 4.340 -0.007 0.000 0.208 351 L C 2.489 179.299 176.870 -0.100 0.000 1.073 351 L CA 2.264 57.032 54.840 -0.119 0.000 0.745 351 L CB -1.024 40.991 42.059 -0.072 0.000 0.894 351 L HN 0.326 nan 8.230 nan 0.000 0.432 352 E N -0.244 119.910 120.200 -0.077 0.000 2.077 352 E HA -0.170 4.176 4.350 -0.007 0.000 0.193 352 E C 2.101 178.676 176.600 -0.041 0.000 0.989 352 E CA 1.541 57.916 56.400 -0.041 0.000 0.800 352 E CB -0.360 29.326 29.700 -0.023 0.000 0.746 352 E HN 0.498 nan 8.360 nan 0.000 0.452 353 A N 0.544 123.274 122.820 -0.150 0.000 1.902 353 A HA -0.266 4.050 4.320 -0.007 0.000 0.217 353 A C 2.260 179.750 177.584 -0.156 0.000 1.181 353 A CA 1.864 53.712 52.037 -0.315 0.000 0.623 353 A CB -0.789 17.755 19.000 -0.760 0.000 0.818 353 A HN 0.463 nan 8.150 nan 0.000 0.443 354 Q N -0.285 119.417 119.800 -0.164 0.000 2.170 354 Q HA -0.133 4.203 4.340 -0.007 0.000 0.203 354 Q C 1.997 177.996 176.000 -0.003 0.000 0.976 354 Q CA 1.658 57.396 55.803 -0.109 0.000 0.858 354 Q CB -0.124 28.496 28.738 -0.196 0.000 0.907 354 Q HN 0.600 nan 8.270 nan 0.000 0.433 355 S N -0.250 115.456 115.700 0.010 0.000 2.453 355 S HA -0.019 4.447 4.470 -0.007 0.000 0.231 355 S C 1.582 176.276 174.600 0.157 0.000 1.005 355 S CA 0.791 59.024 58.200 0.055 0.000 0.949 355 S CB 0.087 63.302 63.200 0.025 0.000 0.774 355 S HN 0.519 nan 8.310 nan 0.000 0.510 356 A N 0.266 123.223 122.820 0.228 0.000 2.220 356 A HA 0.404 4.720 4.320 -0.007 0.000 0.211 356 A C 0.708 178.523 177.584 0.386 0.000 1.176 356 A CA -0.202 52.023 52.037 0.313 0.000 0.834 356 A CB -0.073 19.117 19.000 0.316 0.000 0.868 356 A HN 0.441 nan 8.150 nan 0.000 0.488 357 L N 1.120 122.563 121.223 0.367 0.000 2.367 357 L HA 0.194 4.530 4.340 -0.007 0.000 0.275 357 L C -0.168 176.743 176.870 0.068 0.000 1.129 357 L CA -0.550 54.482 54.840 0.319 0.000 0.839 357 L CB 0.483 42.709 42.059 0.278 0.000 1.133 357 L HN 0.245 nan 8.230 nan 0.000 0.453 358 N N 3.446 122.103 118.700 -0.072 0.000 2.439 358 N HA 0.030 4.766 4.740 -0.007 0.000 0.243 358 N C 0.501 176.090 175.510 0.131 0.000 1.088 358 N CA -0.025 52.849 53.050 -0.293 0.000 0.940 358 N CB 1.061 39.340 38.487 -0.346 0.000 1.180 358 N HN 0.611 nan 8.380 nan 0.000 0.505 359 E N 1.931 122.251 120.200 0.200 0.000 2.204 359 E HA -0.166 4.180 4.350 -0.007 0.000 0.194 359 E C 0.762 177.614 176.600 0.421 0.000 0.989 359 E CA 0.876 57.475 56.400 0.332 0.000 0.824 359 E CB -0.193 29.679 29.700 0.288 0.000 0.756 359 E HN 0.660 nan 8.360 nan 0.000 0.477 360 Y N 0.233 120.640 120.300 0.179 0.000 2.333 360 Y HA -0.201 4.346 4.550 -0.006 0.000 0.290 360 Y C 1.830 177.771 175.900 0.069 0.000 1.144 360 Y CA 0.821 58.890 58.100 -0.052 0.000 1.228 360 Y CB 0.070 38.363 38.460 -0.277 0.000 0.985 360 Y HN -0.111 nan 8.280 nan 0.000 0.542 361 V N -0.563 119.433 119.914 0.136 0.000 2.358 361 V HA -0.301 3.815 4.120 -0.007 0.000 0.246 361 V C 2.020 178.062 176.094 -0.087 0.000 1.047 361 V CA 1.970 64.267 62.300 -0.006 0.000 1.035 361 V CB -0.890 30.915 31.823 -0.029 0.000 0.658 361 V HN 0.297 nan 8.190 nan 0.000 0.452 362 F N -0.392 119.552 119.950 -0.010 0.000 2.075 362 F HA -0.169 4.354 4.527 -0.006 0.000 0.297 362 F C 2.204 177.991 175.800 -0.022 0.000 1.113 362 F CA 2.179 60.177 58.000 -0.003 0.000 1.218 362 F CB -0.918 38.114 39.000 0.053 0.000 0.984 362 F HN 0.193 nan 8.300 nan 0.000 0.472 363 F N 1.017 121.007 119.950 0.066 0.000 2.095 363 F HA -0.248 4.276 4.527 -0.005 0.000 0.298 363 F C 2.277 177.993 175.800 -0.140 0.000 1.104 363 F CA 2.079 60.075 58.000 -0.007 0.000 1.232 363 F CB -0.925 37.997 39.000 -0.131 0.000 0.987 363 F HN 0.013 nan 8.300 nan 0.000 0.475 364 N N -0.629 117.695 118.700 -0.626 0.000 2.250 364 N HA -0.149 4.587 4.740 -0.007 0.000 0.181 364 N C 1.864 177.137 175.510 -0.395 0.000 1.017 364 N CA 1.137 53.768 53.050 -0.697 0.000 0.866 364 N CB -0.014 38.167 38.487 -0.510 0.000 0.985 364 N HN 0.288 nan 8.380 nan 0.000 0.429 365 S N 0.940 116.477 115.700 -0.271 0.000 2.382 365 S HA -0.048 4.418 4.470 -0.007 0.000 0.228 365 S C 1.968 176.465 174.600 -0.173 0.000 1.027 365 S CA 0.735 58.815 58.200 -0.200 0.000 0.991 365 S CB -0.061 63.014 63.200 -0.209 0.000 0.823 365 S HN 0.308 nan 8.310 nan 0.000 0.469 366 I N 1.094 121.563 120.570 -0.167 0.000 2.286 366 I HA -0.122 4.044 4.170 -0.007 0.000 0.245 366 I C 2.476 178.542 176.117 -0.084 0.000 1.104 366 I CA 1.003 62.221 61.300 -0.136 0.000 1.397 366 I CB -0.187 37.702 38.000 -0.185 0.000 1.072 366 I HN 0.192 nan 8.210 nan 0.000 0.417 367 K N 1.465 121.789 120.400 -0.127 0.000 2.057 367 K HA -0.202 4.114 4.320 -0.007 0.000 0.207 367 K C 2.036 178.564 176.600 -0.119 0.000 1.049 367 K CA 1.479 57.701 56.287 -0.108 0.000 0.931 367 K CB 0.032 32.239 32.500 -0.487 0.000 0.714 367 K HN 0.154 nan 8.250 nan 0.000 0.440 368 K N 0.391 120.694 120.400 -0.161 0.000 2.280 368 K HA -0.098 4.218 4.320 -0.007 0.000 0.202 368 K C 1.740 178.303 176.600 -0.063 0.000 1.047 368 K CA 0.841 57.064 56.287 -0.107 0.000 0.942 368 K CB 0.004 32.438 32.500 -0.110 0.000 0.739 368 K HN 0.236 nan 8.250 nan 0.000 0.457 369 L N 0.929 122.119 121.223 -0.056 0.000 2.554 369 L HA -0.030 4.306 4.340 -0.007 0.000 0.226 369 L C 0.495 177.369 176.870 0.008 0.000 1.137 369 L CA 0.097 54.920 54.840 -0.028 0.000 0.863 369 L CB 0.031 42.064 42.059 -0.042 0.000 0.985 369 L HN 0.098 nan 8.230 nan 0.000 0.451 370 Q N -0.030 119.781 119.800 0.018 0.000 2.314 370 Q HA 0.086 4.422 4.340 -0.007 0.000 0.258 370 Q C -0.495 175.549 176.000 0.072 0.000 0.954 370 Q CA 0.077 55.913 55.803 0.056 0.000 0.890 370 Q CB 0.894 29.675 28.738 0.071 0.000 1.210 370 Q HN 0.133 nan 8.270 nan 0.000 0.410 371 H N 1.272 120.341 119.070 -0.002 0.000 2.582 371 H HA 0.262 4.815 4.556 -0.004 0.000 0.345 371 H C -0.723 174.604 175.328 -0.003 0.000 1.104 371 H CA -0.383 55.661 56.048 -0.006 0.000 1.390 371 H CB 0.472 30.230 29.762 -0.006 0.000 1.461 371 H HN 0.326 nan 8.280 nan 0.000 0.551 372 I N 7.393 127.648 120.570 -0.525 0.000 2.353 372 I HA 0.218 4.384 4.170 -0.007 0.000 0.293 372 I C -1.928 173.882 176.117 -0.511 0.000 0.992 372 I CA -3.042 58.033 61.300 -0.375 0.000 1.268 372 I CB 0.913 38.773 38.000 -0.232 0.000 1.387 372 I HN 0.640 nan 8.210 nan 0.000 0.478 373 P HA 0.310 nan 4.420 nan 0.000 0.279 373 P C -0.705 176.580 177.300 -0.025 0.000 1.239 373 P CA -0.524 62.526 63.100 -0.083 0.000 0.789 373 P CB 0.729 32.410 31.700 -0.031 0.000 0.933 374 M N 1.168 120.758 119.600 -0.018 0.000 2.241 374 M HA 0.164 4.640 4.480 -0.007 0.000 0.335 374 M C 1.097 177.411 176.300 0.023 0.000 1.122 374 M CA -0.157 55.154 55.300 0.018 0.000 1.164 374 M CB 0.386 32.992 32.600 0.010 0.000 1.459 374 M HN 0.371 nan 8.290 nan 0.000 0.461 375 S N 1.150 116.871 115.700 0.036 0.000 2.600 375 S HA 0.363 4.829 4.470 -0.007 0.000 0.265 375 S C 1.095 175.707 174.600 0.021 0.000 1.325 375 S CA -0.416 57.801 58.200 0.028 0.000 1.002 375 S CB 0.997 64.217 63.200 0.032 0.000 0.921 375 S HN 0.763 nan 8.310 nan 0.000 0.554 376 A N 1.802 124.631 122.820 0.016 0.000 1.892 376 A HA -0.242 4.074 4.320 -0.007 0.000 0.218 376 A C 1.948 179.538 177.584 0.010 0.000 1.188 376 A CA 2.053 54.096 52.037 0.010 0.000 0.631 376 A CB -1.305 17.701 19.000 0.010 0.000 0.822 376 A HN 1.005 nan 8.150 nan 0.000 0.447 377 D N -0.387 120.023 120.400 0.017 0.000 2.117 377 D HA -0.198 4.438 4.640 -0.007 0.000 0.197 377 D C 1.670 177.992 176.300 0.037 0.000 0.987 377 D CA 1.702 55.714 54.000 0.019 0.000 0.829 377 D CB -0.725 40.088 40.800 0.022 0.000 0.961 377 D HN 0.458 nan 8.370 nan 0.000 0.460 378 E N 0.809 121.042 120.200 0.056 0.000 2.072 378 E HA 0.017 4.363 4.350 -0.007 0.000 0.191 378 E C 2.123 178.727 176.600 0.006 0.000 0.985 378 E CA 1.562 58.020 56.400 0.096 0.000 0.801 378 E CB -0.525 29.241 29.700 0.110 0.000 0.750 378 E HN 0.331 nan 8.360 nan 0.000 0.452 379 A N -0.090 122.726 122.820 -0.006 0.000 1.902 379 A HA -0.142 4.174 4.320 -0.007 0.000 0.217 379 A C 2.475 180.027 177.584 -0.054 0.000 1.181 379 A CA 1.604 53.618 52.037 -0.038 0.000 0.623 379 A CB -0.768 18.220 19.000 -0.020 0.000 0.818 379 A HN 0.197 nan 8.150 nan 0.000 0.443 380 V N -0.834 119.061 119.914 -0.032 0.000 2.307 380 V HA -0.308 3.808 4.120 -0.007 0.000 0.245 380 V C 2.684 178.750 176.094 -0.047 0.000 1.045 380 V CA 2.126 64.408 62.300 -0.030 0.000 1.024 380 V CB -0.922 30.894 31.823 -0.013 0.000 0.651 380 V HN 0.723 nan 8.190 nan 0.000 0.449 381 C N 0.487 119.764 119.300 -0.039 0.000 2.429 381 C HA -0.121 4.335 4.460 -0.007 0.000 0.277 381 C C 3.244 178.129 174.990 -0.174 0.000 1.262 381 C CA 1.343 60.343 59.018 -0.029 0.000 1.733 381 C CB -1.120 26.680 27.740 0.100 0.000 2.010 381 C HN 0.771 nan 8.230 nan 0.000 0.483 382 S N 1.393 116.829 115.700 -0.440 0.000 2.368 382 S HA -0.167 4.299 4.470 -0.007 0.000 0.224 382 S C 1.872 176.375 174.600 -0.160 0.000 1.029 382 S CA 1.843 59.632 58.200 -0.684 0.000 0.988 382 S CB -0.832 61.829 63.200 -0.899 0.000 0.838 382 S HN 0.697 nan 8.310 nan 0.000 0.462 383 S N 2.173 117.808 115.700 -0.109 0.000 2.428 383 S HA 0.182 4.648 4.470 -0.007 0.000 0.230 383 S C 2.056 176.633 174.600 -0.039 0.000 1.014 383 S CA 0.808 58.990 58.200 -0.030 0.000 0.957 383 S CB -0.766 62.417 63.200 -0.027 0.000 0.784 383 S HN 0.774 nan 8.310 nan 0.000 0.499 384 A N 1.357 124.142 122.820 -0.057 0.000 1.877 384 A HA 0.064 4.380 4.320 -0.007 0.000 0.216 384 A C 2.406 179.938 177.584 -0.087 0.000 1.186 384 A CA 1.733 53.735 52.037 -0.059 0.000 0.620 384 A CB -1.184 17.791 19.000 -0.042 0.000 0.822 384 A HN 0.485 nan 8.150 nan 0.000 0.443 385 V N 1.199 121.053 119.914 -0.100 0.000 2.343 385 V HA -0.275 3.841 4.120 -0.007 0.000 0.247 385 V C 2.466 178.386 176.094 -0.291 0.000 1.051 385 V CA 2.094 64.280 62.300 -0.191 0.000 1.036 385 V CB -1.009 30.744 31.823 -0.116 0.000 0.654 385 V HN 0.744 nan 8.190 nan 0.000 0.451 386 N N 0.109 118.665 118.700 -0.240 0.000 2.149 386 N HA -0.182 4.554 4.740 -0.007 0.000 0.188 386 N C 1.913 177.431 175.510 0.014 0.000 1.019 386 N CA 1.809 54.805 53.050 -0.091 0.000 0.857 386 N CB 0.029 38.631 38.487 0.192 0.000 0.997 386 N HN 0.459 nan 8.380 nan 0.000 0.426 387 S N 0.088 115.767 115.700 -0.035 0.000 2.399 387 S HA -0.061 4.405 4.470 -0.007 0.000 0.231 387 S C 2.107 176.660 174.600 -0.079 0.000 1.022 387 S CA 0.628 58.798 58.200 -0.051 0.000 0.983 387 S CB -0.135 63.019 63.200 -0.078 0.000 0.803 387 S HN 0.175 nan 8.310 nan 0.000 0.480 388 V N 0.589 120.423 119.914 -0.132 0.000 2.255 388 V HA -0.223 3.893 4.120 -0.007 0.000 0.247 388 V C 1.929 177.911 176.094 -0.185 0.000 1.051 388 V CA 1.783 63.962 62.300 -0.203 0.000 1.018 388 V CB -0.848 30.766 31.823 -0.348 0.000 0.641 388 V HN 0.477 nan 8.190 nan 0.000 0.445 389 Y N 0.561 120.813 120.300 -0.080 0.000 2.242 389 Y HA -0.159 4.387 4.550 -0.006 0.000 0.291 389 Y C 2.587 178.477 175.900 -0.017 0.000 1.137 389 Y CA 1.593 59.678 58.100 -0.025 0.000 1.181 389 Y CB -0.337 38.151 38.460 0.046 0.000 0.989 389 Y HN 0.336 nan 8.280 nan 0.000 0.527 390 E N -0.947 119.334 120.200 0.136 0.000 2.150 390 E HA -0.135 4.211 4.350 -0.007 0.000 0.193 390 E C 1.802 178.425 176.600 0.039 0.000 0.985 390 E CA 1.674 58.119 56.400 0.075 0.000 0.814 390 E CB -0.142 29.588 29.700 0.050 0.000 0.752 390 E HN 0.529 nan 8.360 nan 0.000 0.466 391 T N -2.350 112.212 114.554 0.012 0.000 3.023 391 T HA 0.178 4.524 4.350 -0.007 0.000 0.253 391 T C 0.462 175.229 174.700 0.111 0.000 1.038 391 T CA -0.328 61.791 62.100 0.032 0.000 0.962 391 T CB 0.068 68.866 68.868 -0.117 0.000 1.018 391 T HN -0.041 nan 8.240 nan 0.000 0.521 392 K N 1.215 121.650 120.400 0.058 0.000 3.148 392 K HA -0.108 4.208 4.320 -0.007 0.000 0.267 392 K C 0.313 176.945 176.600 0.053 0.000 0.996 392 K CA 0.021 56.333 56.287 0.042 0.000 0.737 392 K CB -2.090 30.448 32.500 0.063 0.000 1.308 392 K HN 0.733 nan 8.250 nan 0.000 0.470 393 A N 0.854 123.691 122.820 0.027 0.000 2.406 393 A HA 0.120 4.436 4.320 -0.007 0.000 0.243 393 A C 0.918 178.492 177.584 -0.016 0.000 1.082 393 A CA 0.193 52.263 52.037 0.055 0.000 0.786 393 A CB 0.351 19.354 19.000 0.005 0.000 1.029 393 A HN 0.426 nan 8.150 nan 0.000 0.495 394 K N -0.157 120.246 120.400 0.004 0.000 2.358 394 K HA 0.436 4.752 4.320 -0.007 0.000 0.200 394 K C 0.043 176.600 176.600 -0.073 0.000 1.030 394 K CA 0.784 57.053 56.287 -0.029 0.000 1.097 394 K CB 0.556 33.065 32.500 0.014 0.000 0.862 394 K HN 0.802 nan 8.250 nan 0.000 0.534 395 A N 0.678 123.461 122.820 -0.061 0.000 2.610 395 A HA 0.652 4.968 4.320 -0.007 0.000 0.291 395 A C -1.469 176.074 177.584 -0.068 0.000 1.086 395 A CA -0.837 51.144 52.037 -0.093 0.000 0.677 395 A CB 1.137 20.145 19.000 0.013 0.000 1.278 395 A HN 0.004 nan 8.150 nan 0.000 0.414 396 M N 0.842 120.394 119.600 -0.080 0.000 2.598 396 M HA 0.597 5.073 4.480 -0.007 0.000 0.317 396 M C -1.099 175.199 176.300 -0.004 0.000 1.179 396 M CA -0.947 54.327 55.300 -0.043 0.000 0.936 396 M CB 2.085 34.648 32.600 -0.062 0.000 1.713 396 M HN 0.350 nan 8.290 nan 0.000 0.460 397 V N 2.750 122.670 119.914 0.010 0.000 2.409 397 V HA 0.510 4.626 4.120 -0.007 0.000 0.291 397 V C -0.642 175.461 176.094 0.015 0.000 1.020 397 V CA -0.706 61.608 62.300 0.023 0.000 0.848 397 V CB 1.986 33.828 31.823 0.032 0.000 0.990 397 V HN 0.636 nan 8.190 nan 0.000 0.430 398 V N 6.198 126.122 119.914 0.015 0.000 2.487 398 V HA 0.466 4.582 4.120 -0.007 0.000 0.298 398 V C -0.523 175.585 176.094 0.023 0.000 1.028 398 V CA -0.703 61.609 62.300 0.020 0.000 0.860 398 V CB 1.762 33.596 31.823 0.017 0.000 0.991 398 V HN 0.583 nan 8.190 nan 0.000 0.427 399 L N 4.116 125.364 121.223 0.041 0.000 2.261 399 L HA 0.584 4.920 4.340 -0.007 0.000 0.289 399 L C 0.359 177.264 176.870 0.058 0.000 1.059 399 L CA 0.706 55.573 54.840 0.045 0.000 0.816 399 L CB 1.294 43.392 42.059 0.066 0.000 1.191 399 L HN 0.726 nan 8.230 nan 0.000 0.431 400 S N 2.676 118.406 115.700 0.049 0.000 2.736 400 S HA 0.408 4.874 4.470 -0.007 0.000 0.285 400 S C 0.636 175.278 174.600 0.071 0.000 1.163 400 S CA -0.693 57.538 58.200 0.052 0.000 1.025 400 S CB 0.503 63.727 63.200 0.041 0.000 1.030 400 S HN 0.596 nan 8.310 nan 0.000 0.486 401 N N 2.385 121.134 118.700 0.081 0.000 2.171 401 N HA -0.062 4.674 4.740 -0.007 0.000 0.184 401 N C 1.837 177.408 175.510 0.101 0.000 1.021 401 N CA 1.931 55.038 53.050 0.095 0.000 0.854 401 N CB -0.316 38.222 38.487 0.085 0.000 0.994 401 N HN 0.816 nan 8.380 nan 0.000 0.426 402 T N -3.838 110.785 114.554 0.116 0.000 3.065 402 T HA 0.335 4.681 4.350 -0.007 0.000 0.252 402 T C 1.380 176.121 174.700 0.068 0.000 1.099 402 T CA 0.778 62.945 62.100 0.111 0.000 1.063 402 T CB 0.445 69.424 68.868 0.184 0.000 0.948 402 T HN 0.283 nan 8.240 nan 0.000 0.506 403 G N 1.770 110.606 108.800 0.060 0.000 2.194 403 G HA2 -0.327 3.629 3.960 -0.007 0.000 0.236 403 G HA3 -0.327 3.629 3.960 -0.007 0.000 0.236 403 G C 0.917 175.827 174.900 0.017 0.000 0.987 403 G CA 0.530 45.651 45.100 0.035 0.000 0.635 403 G HN 0.649 nan 8.290 nan 0.000 0.520 404 R N 1.321 121.826 120.500 0.008 0.000 2.066 404 R HA -0.020 4.316 4.340 -0.007 0.000 0.232 404 R C 2.939 179.233 176.300 -0.009 0.000 1.131 404 R CA 2.554 58.632 56.100 -0.037 0.000 0.955 404 R CB -0.394 29.828 30.300 -0.130 0.000 0.851 404 R HN 0.729 nan 8.270 nan 0.000 0.432 405 S N -0.220 115.487 115.700 0.010 0.000 2.428 405 S HA 0.015 4.481 4.470 -0.007 0.000 0.230 405 S C 2.095 176.710 174.600 0.025 0.000 1.014 405 S CA 0.669 58.877 58.200 0.014 0.000 0.957 405 S CB 0.005 63.200 63.200 -0.009 0.000 0.784 405 S HN 0.456 nan 8.310 nan 0.000 0.499 406 A N 2.303 125.137 122.820 0.023 0.000 1.898 406 A HA 0.048 4.364 4.320 -0.007 0.000 0.216 406 A C 2.406 180.007 177.584 0.028 0.000 1.181 406 A CA 1.138 53.190 52.037 0.025 0.000 0.620 406 A CB -0.564 18.449 19.000 0.022 0.000 0.819 406 A HN 0.565 nan 8.150 nan 0.000 0.442 407 R N -1.323 119.189 120.500 0.020 0.000 2.115 407 R HA -0.042 4.294 4.340 -0.007 0.000 0.230 407 R C 2.011 178.327 176.300 0.026 0.000 1.111 407 R CA 1.200 57.308 56.100 0.014 0.000 0.976 407 R CB -0.390 29.909 30.300 -0.001 0.000 0.870 407 R HN 0.473 nan 8.270 nan 0.000 0.445 408 L N 0.438 121.686 121.223 0.042 0.000 2.072 408 L HA -0.099 4.237 4.340 -0.007 0.000 0.205 408 L C 2.015 178.993 176.870 0.181 0.000 1.079 408 L CA 1.425 56.316 54.840 0.086 0.000 0.752 408 L CB -0.197 41.917 42.059 0.091 0.000 0.906 408 L HN -0.116 nan 8.230 nan 0.000 0.436 409 V N -0.058 119.945 119.914 0.147 0.000 2.295 409 V HA -0.275 3.841 4.120 -0.007 0.000 0.246 409 V C 2.743 178.934 176.094 0.162 0.000 1.049 409 V CA 1.613 64.018 62.300 0.175 0.000 1.024 409 V CB -1.188 30.685 31.823 0.083 0.000 0.648 409 V HN 0.577 nan 8.190 nan 0.000 0.447 410 A N -0.300 122.570 122.820 0.084 0.000 2.019 410 A HA -0.258 4.058 4.320 -0.007 0.000 0.219 410 A C 2.305 179.918 177.584 0.048 0.000 1.164 410 A CA 2.007 54.078 52.037 0.056 0.000 0.644 410 A CB -0.514 18.500 19.000 0.024 0.000 0.805 410 A HN 0.568 nan 8.150 nan 0.000 0.449 411 K N -1.487 118.924 120.400 0.017 0.000 2.103 411 K HA -0.189 4.127 4.320 -0.007 0.000 0.207 411 K C 1.160 177.698 176.600 -0.103 0.000 1.048 411 K CA 1.714 57.947 56.287 -0.090 0.000 0.930 411 K CB -0.307 32.064 32.500 -0.215 0.000 0.716 411 K HN 0.539 nan 8.250 nan 0.000 0.444 412 Y N 0.843 121.232 120.300 0.149 0.000 2.490 412 Y HA 0.183 4.729 4.550 -0.007 0.000 0.281 412 Y C -0.118 175.972 175.900 0.316 0.000 1.174 412 Y CA 0.119 58.388 58.100 0.281 0.000 1.295 412 Y CB 0.392 39.069 38.460 0.361 0.000 1.062 412 Y HN -0.018 nan 8.280 nan 0.000 0.522 413 R N -0.282 120.382 120.500 0.273 0.000 3.152 413 R HA -0.142 4.194 4.340 -0.007 0.000 0.252 413 R C -2.939 173.505 176.300 0.240 0.000 0.930 413 R CA 0.250 56.467 56.100 0.195 0.000 0.642 413 R CB -1.992 28.407 30.300 0.164 0.000 1.205 413 R HN 0.260 nan 8.270 nan 0.000 0.452 414 P HA -0.026 nan 4.420 nan 0.000 0.270 414 P C 0.228 177.467 177.300 -0.103 0.000 1.223 414 P CA -0.031 62.988 63.100 -0.135 0.000 0.785 414 P CB 0.401 31.984 31.700 -0.195 0.000 0.923 415 N N 0.210 118.724 118.700 -0.311 0.000 2.455 415 N HA 0.116 4.852 4.740 -0.007 0.000 0.258 415 N C -0.213 175.281 175.510 -0.028 0.000 1.158 415 N CA -0.540 52.491 53.050 -0.032 0.000 0.893 415 N CB -1.273 37.251 38.487 0.062 0.000 1.173 415 N HN 0.464 nan 8.380 nan 0.000 0.503 416 C N -3.218 115.997 119.300 -0.142 0.000 3.241 416 C HA 0.745 5.201 4.460 -0.007 0.000 0.312 416 C C -3.008 171.577 174.990 -0.676 0.000 1.350 416 C CA -1.936 56.883 59.018 -0.332 0.000 1.415 416 C CB 1.467 29.045 27.740 -0.270 0.000 1.770 416 C HN 0.051 nan 8.230 nan 0.000 0.466 417 P HA 0.414 nan 4.420 nan 0.000 0.269 417 P C -0.849 176.187 177.300 -0.441 0.000 1.215 417 P CA 0.215 62.685 63.100 -1.049 0.000 0.780 417 P CB 0.295 31.164 31.700 -1.384 0.000 0.898 418 I N 1.350 121.773 120.570 -0.244 0.000 2.378 418 I HA 0.266 4.432 4.170 -0.007 0.000 0.291 418 I C -0.484 175.624 176.117 -0.015 0.000 0.992 418 I CA -0.919 60.324 61.300 -0.095 0.000 1.154 418 I CB 1.826 39.795 38.000 -0.051 0.000 1.315 418 I HN -0.057 nan 8.210 nan 0.000 0.448 419 V N 5.600 125.533 119.914 0.032 0.000 2.370 419 V HA 0.236 4.352 4.120 -0.007 0.000 0.283 419 V C -0.266 175.834 176.094 0.010 0.000 1.023 419 V CA -0.603 61.733 62.300 0.060 0.000 0.857 419 V CB 1.548 33.471 31.823 0.166 0.000 0.985 419 V HN 0.872 nan 8.190 nan 0.000 0.443 420 C N 6.803 126.089 119.300 -0.022 0.000 2.273 420 C HA 0.734 5.190 4.460 -0.007 0.000 0.328 420 C C -0.016 174.961 174.990 -0.021 0.000 1.275 420 C CA -0.266 58.746 59.018 -0.009 0.000 1.704 420 C CB 0.255 27.997 27.740 0.002 0.000 2.326 420 C HN 0.699 nan 8.230 nan 0.000 0.517 421 V N 6.626 126.539 119.914 -0.003 0.000 2.370 421 V HA 0.600 4.716 4.120 -0.007 0.000 0.279 421 V C 0.520 176.636 176.094 0.036 0.000 1.029 421 V CA 0.149 62.452 62.300 0.004 0.000 0.870 421 V CB 1.452 33.259 31.823 -0.026 0.000 0.984 421 V HN 1.005 nan 8.190 nan 0.000 0.451 422 T N 1.909 116.518 114.554 0.093 0.000 2.906 422 T HA 0.378 4.724 4.350 -0.007 0.000 0.295 422 T C 0.820 175.644 174.700 0.207 0.000 1.061 422 T CA 0.219 62.398 62.100 0.132 0.000 1.000 422 T CB 1.919 70.870 68.868 0.137 0.000 1.103 422 T HN 0.783 nan 8.240 nan 0.000 0.486 423 T N 0.963 115.642 114.554 0.208 0.000 3.144 423 T HA 0.370 4.716 4.350 -0.007 0.000 0.249 423 T C 0.556 175.509 174.700 0.421 0.000 1.089 423 T CA -0.160 62.084 62.100 0.241 0.000 0.989 423 T CB -0.201 68.796 68.868 0.216 0.000 0.992 423 T HN 0.479 nan 8.240 nan 0.000 0.540 424 R N 0.241 120.972 120.500 0.385 0.000 2.513 424 R HA 0.539 4.875 4.340 -0.007 0.000 0.301 424 R C 0.563 176.945 176.300 0.137 0.000 0.968 424 R CA -0.610 55.649 56.100 0.265 0.000 0.872 424 R CB 1.675 32.059 30.300 0.141 0.000 1.177 424 R HN 0.077 nan 8.270 nan 0.000 0.444 425 L N 1.831 122.969 121.223 -0.142 0.000 2.201 425 L HA -0.193 4.143 4.340 -0.007 0.000 0.212 425 L C 2.429 179.222 176.870 -0.127 0.000 1.105 425 L CA 1.440 56.093 54.840 -0.311 0.000 0.775 425 L CB -0.116 41.627 42.059 -0.528 0.000 0.913 425 L HN 0.701 nan 8.230 nan 0.000 0.440 426 Q N -0.587 119.169 119.800 -0.074 0.000 2.224 426 Q HA -0.170 4.166 4.340 -0.007 0.000 0.203 426 Q C 1.929 177.921 176.000 -0.015 0.000 0.970 426 Q CA 1.716 57.491 55.803 -0.047 0.000 0.865 426 Q CB 0.143 28.860 28.738 -0.035 0.000 0.922 426 Q HN 0.404 nan 8.270 nan 0.000 0.445 427 T N -0.397 114.166 114.554 0.015 0.000 2.777 427 T HA -0.152 4.194 4.350 -0.007 0.000 0.266 427 T C 1.884 176.598 174.700 0.023 0.000 1.040 427 T CA 1.213 63.332 62.100 0.032 0.000 1.141 427 T CB -0.428 68.479 68.868 0.064 0.000 0.868 427 T HN 0.429 nan 8.240 nan 0.000 0.444 428 C N 1.485 120.798 119.300 0.022 0.000 2.401 428 C HA -0.084 4.372 4.460 -0.007 0.000 0.276 428 C C 2.876 177.863 174.990 -0.006 0.000 1.233 428 C CA 0.681 59.703 59.018 0.007 0.000 1.753 428 C CB -1.025 26.711 27.740 -0.006 0.000 2.029 428 C HN 0.543 nan 8.230 nan 0.000 0.478 429 R N 0.173 120.660 120.500 -0.022 0.000 2.073 429 R HA -0.093 4.243 4.340 -0.007 0.000 0.229 429 R C 2.343 178.640 176.300 -0.005 0.000 1.120 429 R CA 1.098 57.185 56.100 -0.021 0.000 0.967 429 R CB -0.380 29.895 30.300 -0.041 0.000 0.862 429 R HN 0.653 nan 8.270 nan 0.000 0.436 430 Q N 0.680 120.478 119.800 -0.003 0.000 2.170 430 Q HA -0.088 4.248 4.340 -0.007 0.000 0.203 430 Q C 1.988 178.000 176.000 0.021 0.000 0.976 430 Q CA 1.001 56.809 55.803 0.009 0.000 0.858 430 Q CB -0.056 28.686 28.738 0.007 0.000 0.907 430 Q HN 0.343 nan 8.270 nan 0.000 0.433 431 L N 0.944 122.179 121.223 0.019 0.000 2.456 431 L HA -0.132 4.204 4.340 -0.007 0.000 0.224 431 L C 1.274 178.162 176.870 0.029 0.000 1.148 431 L CA 0.129 54.982 54.840 0.023 0.000 0.825 431 L CB -0.312 41.759 42.059 0.020 0.000 0.937 431 L HN 0.213 nan 8.230 nan 0.000 0.450 432 N N 0.764 119.483 118.700 0.031 0.000 2.573 432 N HA -0.106 4.630 4.740 -0.007 0.000 0.187 432 N C 1.482 177.022 175.510 0.049 0.000 1.107 432 N CA 0.947 54.021 53.050 0.040 0.000 0.918 432 N CB -0.081 38.430 38.487 0.039 0.000 0.966 432 N HN 0.576 nan 8.380 nan 0.000 0.448 433 I N -3.776 116.824 120.570 0.051 0.000 3.928 433 I HA 0.241 4.407 4.170 -0.007 0.000 0.335 433 I C -0.351 175.782 176.117 0.027 0.000 1.325 433 I CA -0.063 61.267 61.300 0.051 0.000 1.107 433 I CB 0.079 38.127 38.000 0.080 0.000 1.014 433 I HN -0.299 nan 8.210 nan 0.000 0.400 434 T N 2.949 117.517 114.554 0.024 0.000 2.767 434 T HA 0.355 4.701 4.350 -0.007 0.000 0.284 434 T C -0.089 174.620 174.700 0.014 0.000 0.973 434 T CA -0.448 61.659 62.100 0.013 0.000 0.996 434 T CB 1.334 70.210 68.868 0.014 0.000 0.927 434 T HN 0.393 nan 8.240 nan 0.000 0.456 435 Q N 1.790 121.589 119.800 -0.001 0.000 2.421 435 Q HA 0.482 4.818 4.340 -0.007 0.000 0.255 435 Q C 1.168 177.185 176.000 0.028 0.000 1.013 435 Q CA 0.368 56.173 55.803 0.003 0.000 0.895 435 Q CB -0.174 28.543 28.738 -0.036 0.000 1.271 435 Q HN 0.831 nan 8.270 nan 0.000 0.460 436 G N -0.091 108.752 108.800 0.071 0.000 2.155 436 G HA2 -0.210 3.746 3.960 -0.007 0.000 0.257 436 G HA3 -0.210 3.746 3.960 -0.007 0.000 0.257 436 G C -0.308 174.621 174.900 0.049 0.000 0.983 436 G CA 0.149 45.320 45.100 0.119 0.000 0.676 436 G HN 0.675 nan 8.290 nan 0.000 0.528 437 V N 0.097 120.041 119.914 0.051 0.000 2.555 437 V HA 0.646 4.762 4.120 -0.007 0.000 0.302 437 V C 0.011 176.141 176.094 0.060 0.000 1.038 437 V CA -0.726 61.594 62.300 0.033 0.000 0.887 437 V CB 1.910 33.747 31.823 0.024 0.000 0.991 437 V HN 0.362 nan 8.190 nan 0.000 0.434 438 E N 1.804 122.044 120.200 0.068 0.000 2.238 438 E HA 0.626 4.972 4.350 -0.007 0.000 0.267 438 E C -1.074 175.482 176.600 -0.073 0.000 0.887 438 E CA -0.475 55.964 56.400 0.065 0.000 0.769 438 E CB 2.240 32.085 29.700 0.241 0.000 1.187 438 E HN 0.655 nan 8.360 nan 0.000 0.416 439 S N 1.013 116.642 115.700 -0.119 0.000 2.549 439 S HA 0.529 4.995 4.470 -0.007 0.000 0.297 439 S C -0.746 173.688 174.600 -0.277 0.000 1.115 439 S CA -0.736 57.380 58.200 -0.140 0.000 1.059 439 S CB 1.564 64.742 63.200 -0.037 0.000 1.046 439 S HN 0.220 nan 8.310 nan 0.000 0.506 440 V N 3.182 122.967 119.914 -0.214 0.000 2.531 440 V HA 0.418 4.534 4.120 -0.007 0.000 0.301 440 V C -0.899 175.234 176.094 0.066 0.000 1.034 440 V CA -0.754 61.437 62.300 -0.182 0.000 0.865 440 V CB 1.355 33.033 31.823 -0.242 0.000 0.995 440 V HN 0.833 nan 8.190 nan 0.000 0.424 441 F N 6.220 126.153 119.950 -0.028 0.000 2.427 441 F HA 0.577 5.100 4.527 -0.007 0.000 0.352 441 F C -0.750 175.109 175.800 0.099 0.000 1.100 441 F CA -1.219 56.799 58.000 0.030 0.000 1.191 441 F CB 0.834 39.834 39.000 -0.000 0.000 1.128 441 F HN 0.421 nan 8.300 nan 0.000 0.533 442 F N 6.734 126.293 119.950 -0.652 0.000 2.403 442 F HA 0.262 4.785 4.527 -0.007 0.000 0.355 442 F C -0.184 175.037 175.800 -0.965 0.000 1.119 442 F CA -0.900 56.738 58.000 -0.603 0.000 1.007 442 F CB 0.423 39.270 39.000 -0.255 0.000 1.194 442 F HN 0.433 nan 8.300 nan 0.000 0.443 443 D N 5.432 125.005 120.400 -1.379 0.000 2.551 443 D HA 0.189 4.825 4.640 -0.007 0.000 0.223 443 D C 1.143 177.037 176.300 -0.677 0.000 1.144 443 D CA 0.376 53.770 54.000 -1.010 0.000 1.025 443 D CB 0.878 41.311 40.800 -0.611 0.000 1.085 443 D HN 0.695 nan 8.370 nan 0.000 0.506 444 A N 3.298 125.907 122.820 -0.351 0.000 2.019 444 A HA -0.196 4.120 4.320 -0.007 0.000 0.219 444 A C 1.843 179.288 177.584 -0.232 0.000 1.164 444 A CA 1.070 53.033 52.037 -0.122 0.000 0.644 444 A CB -0.051 19.082 19.000 0.222 0.000 0.805 444 A HN 0.407 nan 8.150 nan 0.000 0.449 445 D N 0.245 120.528 120.400 -0.195 0.000 2.103 445 D HA -0.151 4.485 4.640 -0.007 0.000 0.190 445 D C 1.886 178.077 176.300 -0.182 0.000 0.997 445 D CA 1.482 55.376 54.000 -0.177 0.000 0.833 445 D CB -0.122 40.627 40.800 -0.084 0.000 0.961 445 D HN 0.333 nan 8.370 nan 0.000 0.447 446 K N 0.091 120.375 120.400 -0.193 0.000 2.137 446 K HA 0.085 4.401 4.320 -0.007 0.000 0.202 446 K C 2.246 178.713 176.600 -0.221 0.000 1.052 446 K CA 0.283 56.460 56.287 -0.183 0.000 0.961 446 K CB -0.139 32.250 32.500 -0.184 0.000 0.741 446 K HN 0.248 nan 8.250 nan 0.000 0.452 447 L N 0.113 121.139 121.223 -0.329 0.000 2.567 447 L HA 0.169 4.505 4.340 -0.007 0.000 0.225 447 L C 0.552 177.314 176.870 -0.180 0.000 1.119 447 L CA 0.008 54.636 54.840 -0.353 0.000 0.871 447 L CB -0.091 41.520 42.059 -0.747 0.000 1.036 447 L HN 0.255 nan 8.230 nan 0.000 0.459 448 G N -0.924 107.798 108.800 -0.131 0.000 2.712 448 G HA2 -0.202 3.754 3.960 -0.007 0.000 0.686 448 G HA3 -0.202 3.754 3.960 -0.007 0.000 0.686 448 G C -0.030 174.943 174.900 0.121 0.000 1.181 448 G CA -0.731 44.353 45.100 -0.026 0.000 0.762 448 G HN 0.099 nan 8.290 nan 0.000 0.641 449 H N 0.796 119.934 119.070 0.113 0.000 2.545 449 H HA 0.009 4.561 4.556 -0.006 0.000 0.282 449 H C 1.690 177.088 175.328 0.116 0.000 1.020 449 H CA 1.736 57.854 56.048 0.117 0.000 1.243 449 H CB 0.023 29.823 29.762 0.062 0.000 1.377 449 H HN 0.896 nan 8.280 nan 0.000 0.581 450 D N 1.060 121.616 120.400 0.260 0.000 2.697 450 D HA -0.162 4.474 4.640 -0.007 0.000 0.238 450 D C 1.374 177.703 176.300 0.049 0.000 1.152 450 D CA 0.731 54.844 54.000 0.189 0.000 0.666 450 D CB -0.463 40.395 40.800 0.098 0.000 1.037 450 D HN 0.546 nan 8.370 nan 0.000 0.423 451 E N -0.677 119.554 120.200 0.052 0.000 2.130 451 E HA -0.177 4.169 4.350 -0.007 0.000 0.196 451 E C 2.111 178.669 176.600 -0.070 0.000 0.998 451 E CA 1.723 58.116 56.400 -0.013 0.000 0.806 451 E CB -0.816 28.885 29.700 0.002 0.000 0.738 451 E HN 0.549 nan 8.360 nan 0.000 0.459 452 G N 0.502 109.258 108.800 -0.073 0.000 2.985 452 G HA2 0.010 3.966 3.960 -0.007 0.000 0.209 452 G HA3 0.010 3.966 3.960 -0.007 0.000 0.209 452 G C 0.499 175.305 174.900 -0.157 0.000 1.165 452 G CA 0.197 45.229 45.100 -0.113 0.000 0.776 452 G HN 0.228 nan 8.290 nan 0.000 0.541 453 K N -1.049 119.250 120.400 -0.168 0.000 3.587 453 K HA -0.231 4.085 4.320 -0.007 0.000 0.294 453 K C 1.523 177.992 176.600 -0.218 0.000 1.279 453 K CA 1.459 57.622 56.287 -0.206 0.000 1.004 453 K CB -1.244 31.127 32.500 -0.216 0.000 1.276 453 K HN 0.554 nan 8.250 nan 0.000 0.459 454 E N -0.252 119.797 120.200 -0.251 0.000 2.110 454 E HA -0.198 4.148 4.350 -0.007 0.000 0.193 454 E C 1.519 177.966 176.600 -0.255 0.000 0.988 454 E CA 1.632 57.871 56.400 -0.269 0.000 0.804 454 E CB -0.255 29.231 29.700 -0.357 0.000 0.745 454 E HN 0.584 nan 8.360 nan 0.000 0.458 455 H N 0.300 119.305 119.070 -0.109 0.000 2.357 455 H HA 0.087 4.639 4.556 -0.007 0.000 0.301 455 H C 2.166 177.368 175.328 -0.209 0.000 1.082 455 H CA 1.020 57.027 56.048 -0.067 0.000 1.342 455 H CB 0.140 29.936 29.762 0.058 0.000 1.389 455 H HN -0.029 nan 8.280 nan 0.000 0.511 456 R N 0.136 120.392 120.500 -0.406 0.000 2.092 456 R HA -0.087 4.249 4.340 -0.007 0.000 0.231 456 R C 2.254 178.447 176.300 -0.179 0.000 1.119 456 R CA 1.038 56.834 56.100 -0.508 0.000 0.970 456 R CB -0.150 29.764 30.300 -0.645 0.000 0.864 456 R HN 0.141 nan 8.270 nan 0.000 0.440 457 V N 0.910 120.743 119.914 -0.136 0.000 2.295 457 V HA -0.264 3.852 4.120 -0.007 0.000 0.246 457 V C 2.416 178.503 176.094 -0.012 0.000 1.049 457 V CA 2.081 64.345 62.300 -0.061 0.000 1.024 457 V CB -0.687 31.097 31.823 -0.065 0.000 0.648 457 V HN 0.413 nan 8.190 nan 0.000 0.447 458 A N -0.115 122.704 122.820 -0.002 0.000 1.930 458 A HA -0.077 4.239 4.320 -0.007 0.000 0.217 458 A C 2.421 180.053 177.584 0.081 0.000 1.175 458 A CA 1.936 53.999 52.037 0.043 0.000 0.627 458 A CB -0.776 18.259 19.000 0.059 0.000 0.815 458 A HN 0.577 nan 8.150 nan 0.000 0.443 459 A N -0.422 122.459 122.820 0.103 0.000 1.940 459 A HA 0.085 4.401 4.320 -0.007 0.000 0.219 459 A C 2.358 180.029 177.584 0.144 0.000 1.176 459 A CA 1.979 54.102 52.037 0.144 0.000 0.631 459 A CB -1.285 17.840 19.000 0.210 0.000 0.814 459 A HN 0.697 nan 8.150 nan 0.000 0.446 460 G N -0.652 108.206 108.800 0.097 0.000 2.404 460 G HA2 -0.074 3.882 3.960 -0.007 0.000 0.215 460 G HA3 -0.074 3.882 3.960 -0.007 0.000 0.215 460 G C 1.503 176.505 174.900 0.169 0.000 1.174 460 G CA 1.161 46.334 45.100 0.122 0.000 0.780 460 G HN 0.311 nan 8.290 nan 0.000 0.537 461 V N 0.864 120.845 119.914 0.111 0.000 2.343 461 V HA -0.155 3.961 4.120 -0.007 0.000 0.247 461 V C 2.697 178.847 176.094 0.093 0.000 1.051 461 V CA 2.246 64.602 62.300 0.094 0.000 1.036 461 V CB -0.327 31.531 31.823 0.059 0.000 0.654 461 V HN 0.405 nan 8.190 nan 0.000 0.451 462 E N 0.290 120.549 120.200 0.100 0.000 2.058 462 E HA -0.263 4.083 4.350 -0.007 0.000 0.194 462 E C 1.915 178.564 176.600 0.082 0.000 0.997 462 E CA 1.727 58.175 56.400 0.080 0.000 0.801 462 E CB -0.563 29.191 29.700 0.090 0.000 0.746 462 E HN 0.524 nan 8.360 nan 0.000 0.450 463 F N 0.640 120.601 119.950 0.018 0.000 2.091 463 F HA -0.222 4.301 4.527 -0.007 0.000 0.299 463 F C 2.110 177.887 175.800 -0.038 0.000 1.103 463 F CA 2.111 60.113 58.000 0.004 0.000 1.228 463 F CB -0.767 38.257 39.000 0.041 0.000 0.984 463 F HN 0.112 nan 8.300 nan 0.000 0.477 464 A N 0.160 123.019 122.820 0.064 0.000 1.908 464 A HA -0.218 4.098 4.320 -0.007 0.000 0.218 464 A C 2.283 179.757 177.584 -0.184 0.000 1.181 464 A CA 1.913 53.945 52.037 -0.008 0.000 0.627 464 A CB -0.739 18.372 19.000 0.185 0.000 0.818 464 A HN 0.468 nan 8.150 nan 0.000 0.445 465 K N 0.138 120.477 120.400 -0.102 0.000 2.009 465 K HA -0.152 4.164 4.320 -0.007 0.000 0.210 465 K C 2.452 178.931 176.600 -0.201 0.000 1.049 465 K CA 1.776 57.996 56.287 -0.113 0.000 0.929 465 K CB -0.296 32.173 32.500 -0.053 0.000 0.714 465 K HN 0.671 nan 8.250 nan 0.000 0.440 466 S N 1.001 116.558 115.700 -0.239 0.000 2.442 466 S HA -0.073 4.393 4.470 -0.007 0.000 0.236 466 S C 1.507 175.872 174.600 -0.392 0.000 1.007 466 S CA 0.968 59.011 58.200 -0.261 0.000 0.965 466 S CB -0.025 63.039 63.200 -0.227 0.000 0.773 466 S HN 0.107 nan 8.310 nan 0.000 0.504 467 K N 0.831 120.848 120.400 -0.639 0.000 2.444 467 K HA 0.245 4.561 4.320 -0.007 0.000 0.193 467 K C 1.446 177.675 176.600 -0.618 0.000 1.024 467 K CA 0.611 56.425 56.287 -0.787 0.000 1.077 467 K CB -0.464 31.169 32.500 -1.444 0.000 0.833 467 K HN 0.615 nan 8.250 nan 0.000 0.517 468 G N 1.249 109.817 108.800 -0.387 0.000 2.148 468 G HA2 -0.311 3.645 3.960 -0.007 0.000 0.254 468 G HA3 -0.311 3.645 3.960 -0.007 0.000 0.254 468 G C 0.609 175.478 174.900 -0.052 0.000 0.981 468 G CA 0.376 45.370 45.100 -0.177 0.000 0.670 468 G HN 0.220 nan 8.290 nan 0.000 0.528 469 Y N -0.100 120.160 120.300 -0.068 0.000 2.220 469 Y HA 0.291 4.837 4.550 -0.006 0.000 0.291 469 Y C 1.947 177.822 175.900 -0.042 0.000 1.129 469 Y CA 0.745 58.812 58.100 -0.055 0.000 1.161 469 Y CB -0.541 37.870 38.460 -0.083 0.000 0.997 469 Y HN 0.725 nan 8.280 nan 0.000 0.522 470 V N -0.653 119.324 119.914 0.104 0.000 2.914 470 V HA 0.670 4.786 4.120 -0.007 0.000 0.314 470 V C -0.754 175.344 176.094 0.007 0.000 1.084 470 V CA -1.131 61.199 62.300 0.050 0.000 0.963 470 V CB 1.888 33.742 31.823 0.052 0.000 1.025 470 V HN 0.248 nan 8.190 nan 0.000 0.432 471 Q N 0.501 120.299 119.800 -0.004 0.000 2.544 471 Q HA 0.544 4.880 4.340 -0.007 0.000 0.291 471 Q C -0.643 175.341 176.000 -0.027 0.000 1.068 471 Q CA -0.847 54.945 55.803 -0.018 0.000 0.785 471 Q CB 1.593 30.320 28.738 -0.019 0.000 1.481 471 Q HN 0.658 nan 8.270 nan 0.000 0.430 472 T N 0.917 115.454 114.554 -0.028 0.000 2.867 472 T HA 0.195 4.541 4.350 -0.007 0.000 0.290 472 T C 1.155 175.820 174.700 -0.059 0.000 1.025 472 T CA 1.869 63.947 62.100 -0.036 0.000 1.146 472 T CB -0.279 68.572 68.868 -0.029 0.000 1.024 472 T HN 1.043 nan 8.240 nan 0.000 0.519 473 G N 3.229 111.978 108.800 -0.084 0.000 2.217 473 G HA2 -0.212 3.744 3.960 -0.007 0.000 0.246 473 G HA3 -0.212 3.744 3.960 -0.007 0.000 0.246 473 G C -0.017 174.746 174.900 -0.228 0.000 0.990 473 G CA 0.017 45.030 45.100 -0.145 0.000 0.627 473 G HN 0.697 nan 8.290 nan 0.000 0.522 474 D N -0.312 119.995 120.400 -0.155 0.000 2.383 474 D HA 0.534 5.170 4.640 -0.007 0.000 0.248 474 D C 0.070 176.276 176.300 -0.157 0.000 1.170 474 D CA -0.015 53.891 54.000 -0.157 0.000 0.977 474 D CB 0.416 41.191 40.800 -0.042 0.000 1.120 474 D HN 0.108 nan 8.370 nan 0.000 0.481 475 Y N -0.150 120.144 120.300 -0.010 0.000 2.310 475 Y HA 0.306 4.852 4.550 -0.006 0.000 0.326 475 Y C 0.386 176.274 175.900 -0.021 0.000 1.151 475 Y CA -0.921 57.170 58.100 -0.015 0.000 1.195 475 Y CB 1.349 39.797 38.460 -0.020 0.000 1.210 475 Y HN 0.203 nan 8.280 nan 0.000 0.483 476 C N 3.693 123.099 119.300 0.178 0.000 2.482 476 C HA 0.793 5.249 4.460 -0.007 0.000 0.317 476 C C -0.995 174.015 174.990 0.033 0.000 1.197 476 C CA -0.674 58.390 59.018 0.077 0.000 1.432 476 C CB -0.049 27.732 27.740 0.068 0.000 2.062 476 C HN 0.597 nan 8.230 nan 0.000 0.471 477 V N 7.027 126.936 119.914 -0.007 0.000 2.350 477 V HA 0.419 4.535 4.120 -0.007 0.000 0.276 477 V C 0.113 176.196 176.094 -0.018 0.000 1.028 477 V CA -0.206 62.074 62.300 -0.033 0.000 0.860 477 V CB 1.335 33.120 31.823 -0.063 0.000 0.990 477 V HN 0.753 nan 8.190 nan 0.000 0.453 478 V N 6.445 126.352 119.914 -0.012 0.000 2.532 478 V HA 0.564 4.680 4.120 -0.007 0.000 0.295 478 V C -0.105 175.991 176.094 0.004 0.000 1.041 478 V CA -0.587 61.712 62.300 -0.001 0.000 0.926 478 V CB 1.963 33.785 31.823 -0.001 0.000 0.992 478 V HN 0.702 nan 8.190 nan 0.000 0.457 479 I N 4.119 124.701 120.570 0.020 0.000 2.656 479 I HA 0.500 4.666 4.170 -0.007 0.000 0.292 479 I C -1.651 174.519 176.117 0.088 0.000 1.144 479 I CA -0.339 60.983 61.300 0.037 0.000 1.038 479 I CB 2.104 40.111 38.000 0.012 0.000 1.244 479 I HN 0.893 nan 8.210 nan 0.000 0.420 480 H N 7.397 126.456 119.070 -0.018 0.000 2.600 480 H HA 0.762 5.314 4.556 -0.006 0.000 0.357 480 H C -1.854 173.473 175.328 -0.001 0.000 1.106 480 H CA -0.527 55.514 56.048 -0.013 0.000 1.193 480 H CB 2.213 31.958 29.762 -0.028 0.000 1.594 480 H HN 0.672 nan 8.280 nan 0.000 0.526 481 A N 5.202 127.692 122.820 -0.551 0.000 3.370 481 A HA 0.137 4.453 4.320 -0.007 0.000 0.295 481 A C -0.547 176.826 177.584 -0.352 0.000 1.030 481 A CA -0.693 51.116 52.037 -0.381 0.000 0.883 481 A CB -0.005 18.915 19.000 -0.133 0.000 1.191 481 A HN 0.727 nan 8.150 nan 0.000 0.507 482 D N 2.313 122.388 120.400 -0.541 0.000 2.383 482 D HA 0.090 4.726 4.640 -0.007 0.000 0.252 482 D C 0.340 176.597 176.300 -0.071 0.000 1.166 482 D CA 0.291 54.156 54.000 -0.224 0.000 0.879 482 D CB 0.570 41.318 40.800 -0.086 0.000 1.164 482 D HN 0.727 nan 8.370 nan 0.000 0.462 490 N N 0.297 119.098 118.700 0.168 0.000 3.106 490 N HA 0.750 5.486 4.740 -0.007 0.000 0.253 490 N C -1.142 174.487 175.510 0.197 0.000 1.506 490 N CA -0.057 53.094 53.050 0.170 0.000 0.876 490 N CB 1.265 39.769 38.487 0.028 0.000 1.452 490 N HN 1.281 nan 8.380 nan 0.000 0.542 491 Q N -0.238 119.657 119.800 0.158 0.000 2.766 491 Q HA 0.325 4.661 4.340 -0.007 0.000 0.240 491 Q C -1.941 174.093 176.000 0.057 0.000 0.993 491 Q CA -0.622 55.231 55.803 0.084 0.000 1.006 491 Q CB 1.239 30.013 28.738 0.060 0.000 1.804 491 Q HN 0.733 nan 8.270 nan 0.000 0.464 492 T N 2.968 117.533 114.554 0.018 0.000 2.887 492 T HA 0.763 5.109 4.350 -0.007 0.000 0.288 492 T C -0.945 173.747 174.700 -0.014 0.000 1.021 492 T CA -0.644 61.456 62.100 0.000 0.000 1.000 492 T CB 1.370 70.230 68.868 -0.013 0.000 1.034 492 T HN 0.512 nan 8.240 nan 0.000 0.467 493 R N 1.356 121.843 120.500 -0.021 0.000 2.651 493 R HA 0.552 4.888 4.340 -0.007 0.000 0.278 493 R C -1.036 175.238 176.300 -0.043 0.000 1.010 493 R CA -0.789 55.293 56.100 -0.030 0.000 0.896 493 R CB 2.101 32.389 30.300 -0.021 0.000 1.211 493 R HN 0.516 nan 8.270 nan 0.000 0.456 494 I N 4.142 124.672 120.570 -0.066 0.000 2.330 494 I HA 0.252 4.418 4.170 -0.007 0.000 0.286 494 I C -0.366 175.733 176.117 -0.031 0.000 1.025 494 I CA -0.560 60.678 61.300 -0.104 0.000 1.197 494 I CB 1.152 39.011 38.000 -0.235 0.000 1.358 494 I HN 0.357 nan 8.210 nan 0.000 0.467 495 L N 7.139 128.388 121.223 0.043 0.000 2.289 495 L HA 0.426 4.762 4.340 -0.007 0.000 0.285 495 L C -0.557 176.445 176.870 0.220 0.000 1.049 495 L CA -0.808 54.089 54.840 0.094 0.000 0.804 495 L CB 1.470 43.562 42.059 0.056 0.000 1.195 495 L HN 0.462 nan 8.230 nan 0.000 0.428 496 L N 6.383 127.735 121.223 0.216 0.000 2.369 496 L HA 0.260 4.596 4.340 -0.007 0.000 0.279 496 L C -0.369 176.536 176.870 0.058 0.000 1.108 496 L CA 0.263 55.197 54.840 0.157 0.000 0.852 496 L CB 1.014 43.136 42.059 0.106 0.000 1.169 496 L HN 0.374 nan 8.230 nan 0.000 0.452 497 V N 6.127 126.055 119.914 0.024 0.000 2.572 497 V HA 0.115 4.231 4.120 -0.007 0.000 0.291 497 V C 0.768 176.858 176.094 -0.008 0.000 1.039 497 V CA -0.292 62.016 62.300 0.012 0.000 1.055 497 V CB 0.401 32.229 31.823 0.009 0.000 0.969 497 V HN 0.784 nan 8.190 nan 0.000 0.482 498 E N 0.000 120.200 120.200 0.001 0.000 2.725 498 E HA 0.000 4.346 4.350 -0.007 0.000 0.291 498 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 498 E CB 0.000 29.701 29.700 0.002 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440