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 1pkl_1_F DATA FIRST_RESID 1 DATA SEQUENCE SQLAHNLTLS IFDPVANYRA ARIICTIGPS TQSVEALKGL IQSGMSVARM DATA SEQUENCE NFSHGSHEYH QTTINNVRQA AAELGVNIAI ALDTKGPEIR TGQFVGGDAV DATA SEQUENCE MERGATCYVT TDPAFADKGT KDKFYIDYQN LSKVVRPGNY IYIDDGILIL DATA SEQUENCE QVQSHEDEQT LECTVTNSHT ISDRRGVNLP GCDVDLPAVS AKDRVDLQFG DATA SEQUENCE VEQGVDMIFA SFIRSAEQVG DVRKALGPKG RDIMIICKIE NHQGVQNIDS DATA SEQUENCE IIEESDGIMV ARGDLGVEIP AEKVVVAQKI LISKCNVAGK PVICATQMLE DATA SEQUENCE SMTYNPRPTR AEVSDVANAV FNGADCVMLS GETAKGKYPN EVVQYMARIC DATA SEQUENCE LEAQSALNEY VFFNSIKKLQ HIPMSADEAV CSSAVNSVYE TKAKAMVVLS DATA SEQUENCE NTGRSARLVA KYRPNCPIVC VTTRLQTCRQ LNITQGVESV FFDADKLGHD DATA SEQUENCE EGKEHRVAAG VEFAKSKGYV QTGDYCVVIH AXXXXXXXAN 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 0.000 174.644 174.600 0.074 0.000 1.055 1 S CA 0.000 58.232 58.200 0.053 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 Q N 0.291 120.117 119.800 0.044 0.000 2.167 2 Q HA 0.156 4.496 4.340 -0.000 0.000 0.202 2 Q C 1.860 177.902 176.000 0.071 0.000 0.970 2 Q CA 1.946 57.786 55.803 0.063 0.000 0.855 2 Q CB -0.573 28.168 28.738 0.004 0.000 0.911 2 Q HN 0.665 nan 8.270 nan 0.000 0.438 3 L N -0.437 120.807 121.223 0.035 0.000 1.994 3 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 3 L C 2.082 178.976 176.870 0.040 0.000 1.071 3 L CA 1.804 56.657 54.840 0.021 0.000 0.745 3 L CB -0.598 41.465 42.059 0.008 0.000 0.892 3 L HN 0.271 nan 8.230 nan 0.000 0.431 4 A N -1.102 121.753 122.820 0.058 0.000 1.902 4 A HA -0.328 3.992 4.320 -0.000 0.000 0.217 4 A C 2.119 179.755 177.584 0.088 0.000 1.181 4 A CA 1.941 54.015 52.037 0.062 0.000 0.623 4 A CB -1.086 17.953 19.000 0.066 0.000 0.818 4 A HN 0.743 nan 8.150 nan 0.000 0.443 5 H N 0.482 119.567 119.070 0.025 0.000 2.387 5 H HA -0.077 4.479 4.556 -0.000 0.000 0.299 5 H C 1.872 177.212 175.328 0.020 0.000 1.090 5 H CA 1.903 57.972 56.048 0.034 0.000 1.332 5 H CB -0.086 29.711 29.762 0.058 0.000 1.386 5 H HN 0.411 nan 8.280 nan 0.000 0.516 6 N N 0.259 118.970 118.700 0.019 0.000 2.223 6 N HA -0.116 4.624 4.740 -0.000 0.000 0.185 6 N C 1.929 177.396 175.510 -0.072 0.000 1.016 6 N CA 1.086 54.107 53.050 -0.049 0.000 0.863 6 N CB -0.228 38.245 38.487 -0.022 0.000 0.983 6 N HN 0.429 nan 8.380 nan 0.000 0.429 7 L N 0.395 121.591 121.223 -0.046 0.000 2.191 7 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 7 L C 2.162 179.000 176.870 -0.053 0.000 1.103 7 L CA 1.437 56.255 54.840 -0.036 0.000 0.769 7 L CB -0.861 41.190 42.059 -0.014 0.000 0.908 7 L HN 0.292 nan 8.230 nan 0.000 0.438 8 T N -2.888 111.608 114.554 -0.096 0.000 3.081 8 T HA 0.183 4.533 4.350 -0.000 0.000 0.255 8 T C 0.816 175.444 174.700 -0.120 0.000 1.113 8 T CA -0.173 61.867 62.100 -0.099 0.000 1.082 8 T CB -0.210 68.594 68.868 -0.108 0.000 0.939 8 T HN 0.040 nan 8.240 nan 0.000 0.506 9 L N 1.572 122.700 121.223 -0.158 0.000 2.472 9 L HA 0.531 4.871 4.340 -0.000 0.000 0.260 9 L C 0.415 177.245 176.870 -0.067 0.000 1.209 9 L CA -0.534 54.230 54.840 -0.126 0.000 0.817 9 L CB 0.957 42.936 42.059 -0.132 0.000 1.106 9 L HN 0.189 nan 8.230 nan 0.000 0.479 10 S N 0.467 116.131 115.700 -0.060 0.000 2.652 10 S HA 0.282 4.752 4.470 -0.000 0.000 0.273 10 S C 0.329 174.839 174.600 -0.149 0.000 1.172 10 S CA -0.779 57.383 58.200 -0.064 0.000 1.009 10 S CB 0.843 64.064 63.200 0.036 0.000 1.094 10 S HN 0.555 nan 8.310 nan 0.000 0.471 11 I N 1.370 121.727 120.570 -0.354 0.000 3.164 11 I HA 0.133 4.303 4.170 -0.000 0.000 0.278 11 I C 0.421 176.219 176.117 -0.532 0.000 1.320 11 I CA 1.065 62.094 61.300 -0.451 0.000 1.422 11 I CB -0.499 37.161 38.000 -0.567 0.000 1.066 11 I HN 0.457 nan 8.210 nan 0.000 0.503 12 F N 0.605 120.562 119.950 0.012 0.000 2.731 12 F HA 0.270 4.797 4.527 -0.000 0.000 0.298 12 F C 0.886 176.692 175.800 0.010 0.000 1.106 12 F CA -0.658 57.348 58.000 0.009 0.000 1.329 12 F CB -0.407 38.597 39.000 0.006 0.000 1.100 12 F HN 0.016 nan 8.300 nan 0.000 0.592 13 D N 3.209 123.679 120.400 0.115 0.000 2.345 13 D HA 0.131 4.771 4.640 -0.000 0.000 0.247 13 D C -2.050 174.286 176.300 0.059 0.000 1.108 13 D CA -1.107 52.942 54.000 0.082 0.000 0.894 13 D CB 0.520 41.351 40.800 0.052 0.000 1.203 13 D HN 0.013 nan 8.370 nan 0.000 0.430 14 P HA 0.014 nan 4.420 nan 0.000 0.271 14 P C -0.150 177.176 177.300 0.042 0.000 1.220 14 P CA -0.371 62.757 63.100 0.046 0.000 0.768 14 P CB 0.712 32.438 31.700 0.042 0.000 0.848 15 V N 0.507 120.444 119.914 0.039 0.000 2.743 15 V HA 0.695 4.815 4.120 -0.000 0.000 0.301 15 V C 0.307 176.434 176.094 0.056 0.000 1.057 15 V CA -1.154 61.173 62.300 0.045 0.000 1.006 15 V CB 0.761 32.607 31.823 0.037 0.000 1.024 15 V HN 0.697 nan 8.190 nan 0.000 0.473 16 A N 2.544 125.409 122.820 0.074 0.000 2.488 16 A HA 0.284 4.604 4.320 -0.000 0.000 0.249 16 A C 0.746 178.396 177.584 0.111 0.000 1.083 16 A CA 0.009 52.106 52.037 0.099 0.000 0.768 16 A CB -0.637 18.434 19.000 0.118 0.000 1.017 16 A HN 1.028 nan 8.150 nan 0.000 0.496 17 N N 0.451 119.224 118.700 0.122 0.000 2.416 17 N HA 0.036 4.776 4.740 -0.000 0.000 0.215 17 N C -0.891 174.718 175.510 0.165 0.000 1.208 17 N CA 0.270 53.385 53.050 0.109 0.000 0.834 17 N CB -0.409 38.127 38.487 0.082 0.000 1.072 17 N HN 0.629 nan 8.380 nan 0.000 0.472 18 Y N 0.574 120.917 120.300 0.071 0.000 2.328 18 Y HA 0.416 4.966 4.550 -0.000 0.000 0.337 18 Y C -0.264 175.652 175.900 0.026 0.000 1.008 18 Y CA -1.252 56.890 58.100 0.070 0.000 1.129 18 Y CB 0.587 39.062 38.460 0.024 0.000 1.185 18 Y HN -0.074 nan 8.280 nan 0.000 0.476 19 R N 4.816 124.864 120.500 -0.753 0.000 2.393 19 R HA 0.649 4.989 4.340 -0.000 0.000 0.315 19 R C -0.307 175.549 176.300 -0.740 0.000 0.952 19 R CA 0.134 55.914 56.100 -0.534 0.000 0.842 19 R CB 1.241 31.380 30.300 -0.269 0.000 1.163 19 R HN 0.890 nan 8.270 nan 0.000 0.450 20 A N 4.160 126.711 122.820 -0.449 0.000 1.903 20 A HA 0.238 4.558 4.320 -0.000 0.000 0.213 20 A C 0.899 178.399 177.584 -0.140 0.000 1.185 20 A CA 0.822 52.721 52.037 -0.229 0.000 0.628 20 A CB -0.193 18.788 19.000 -0.032 0.000 0.830 20 A HN 0.763 nan 8.150 nan 0.000 0.446 21 A N 0.561 123.301 122.820 -0.133 0.000 2.483 21 A HA 0.499 4.819 4.320 -0.000 0.000 0.238 21 A C 0.242 177.779 177.584 -0.078 0.000 1.070 21 A CA -0.154 51.826 52.037 -0.095 0.000 0.770 21 A CB 0.146 19.087 19.000 -0.098 0.000 1.008 21 A HN 0.382 nan 8.150 nan 0.000 0.497 22 R N 0.587 121.058 120.500 -0.047 0.000 2.664 22 R HA 0.600 4.940 4.340 -0.000 0.000 0.286 22 R C -1.002 175.291 176.300 -0.012 0.000 0.967 22 R CA -0.548 55.538 56.100 -0.024 0.000 0.933 22 R CB 1.239 31.537 30.300 -0.004 0.000 1.146 22 R HN 0.681 nan 8.270 nan 0.000 0.468 23 I N 3.412 123.983 120.570 0.001 0.000 2.378 23 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 23 I C 0.106 176.245 176.117 0.037 0.000 0.992 23 I CA -0.597 60.712 61.300 0.014 0.000 1.154 23 I CB 1.426 39.434 38.000 0.013 0.000 1.315 23 I HN 0.286 nan 8.210 nan 0.000 0.448 24 I N 5.584 126.185 120.570 0.052 0.000 2.354 24 I HA 0.363 4.533 4.170 -0.000 0.000 0.292 24 I C -0.646 175.521 176.117 0.083 0.000 0.989 24 I CA -0.396 60.957 61.300 0.088 0.000 1.188 24 I CB 1.432 39.514 38.000 0.138 0.000 1.342 24 I HN 0.535 nan 8.210 nan 0.000 0.457 25 C N 3.730 123.079 119.300 0.082 0.000 2.379 25 C HA 0.446 4.906 4.460 -0.000 0.000 0.323 25 C C 0.545 175.589 174.990 0.090 0.000 1.262 25 C CA -0.633 58.431 59.018 0.077 0.000 1.581 25 C CB 1.243 29.020 27.740 0.062 0.000 2.221 25 C HN 0.665 nan 8.230 nan 0.000 0.497 26 T N 4.902 119.515 114.554 0.099 0.000 2.761 26 T HA 0.304 4.654 4.350 -0.000 0.000 0.296 26 T C 0.371 175.136 174.700 0.109 0.000 0.934 26 T CA -0.106 62.063 62.100 0.115 0.000 1.091 26 T CB 0.013 68.956 68.868 0.125 0.000 0.896 26 T HN 0.353 nan 8.240 nan 0.000 0.515 27 I N 3.152 123.792 120.570 0.117 0.000 2.519 27 I HA 0.602 4.772 4.170 -0.000 0.000 0.287 27 I C 1.037 177.250 176.117 0.160 0.000 1.047 27 I CA 0.025 61.392 61.300 0.112 0.000 1.381 27 I CB 0.659 38.713 38.000 0.089 0.000 1.417 27 I HN 0.816 nan 8.210 nan 0.000 0.540 28 G N 5.668 114.555 108.800 0.144 0.000 2.650 28 G HA2 0.428 4.388 3.960 -0.000 0.000 0.310 28 G HA3 0.428 4.388 3.960 -0.000 0.000 0.310 28 G C -2.645 172.357 174.900 0.169 0.000 1.270 28 G CA -0.324 44.895 45.100 0.197 0.000 0.810 28 G HN 0.267 nan 8.290 nan 0.000 0.493 29 P HA -0.105 nan 4.420 nan 0.000 0.214 29 P C 2.065 179.404 177.300 0.064 0.000 1.163 29 P CA 2.666 65.832 63.100 0.110 0.000 0.889 29 P CB 0.066 31.802 31.700 0.060 0.000 0.790 30 S N -2.465 113.264 115.700 0.049 0.000 2.660 30 S HA 0.015 4.485 4.470 -0.000 0.000 0.223 30 S C 0.956 175.575 174.600 0.031 0.000 0.963 30 S CA 1.126 59.343 58.200 0.028 0.000 0.932 30 S CB -1.325 61.883 63.200 0.014 0.000 0.775 30 S HN 0.282 nan 8.310 nan 0.000 0.531 31 T N -3.486 111.094 114.554 0.043 0.000 3.502 31 T HA 0.288 4.638 4.350 -0.000 0.000 0.310 31 T C 0.975 175.690 174.700 0.025 0.000 0.902 31 T CA -0.305 61.817 62.100 0.036 0.000 0.964 31 T CB -0.246 68.649 68.868 0.045 0.000 1.200 31 T HN 0.268 nan 8.240 nan 0.000 0.599 32 Q N 2.193 122.004 119.800 0.018 0.000 2.245 32 Q HA 0.082 4.422 4.340 -0.000 0.000 0.201 32 Q C 1.029 177.010 176.000 -0.031 0.000 0.955 32 Q CA 0.712 56.500 55.803 -0.024 0.000 0.870 32 Q CB 0.090 28.784 28.738 -0.074 0.000 0.945 32 Q HN 0.723 nan 8.270 nan 0.000 0.461 33 S N -0.959 114.733 115.700 -0.013 0.000 2.573 33 S HA 0.017 4.487 4.470 -0.000 0.000 0.277 33 S C 1.259 175.853 174.600 -0.009 0.000 1.346 33 S CA -0.378 57.815 58.200 -0.012 0.000 1.034 33 S CB 1.308 64.506 63.200 -0.003 0.000 0.879 33 S HN 0.110 nan 8.310 nan 0.000 0.528 34 V N 1.609 121.517 119.914 -0.010 0.000 2.594 34 V HA -0.142 3.978 4.120 -0.000 0.000 0.253 34 V C 2.629 178.723 176.094 -0.000 0.000 1.069 34 V CA 2.144 64.440 62.300 -0.006 0.000 1.082 34 V CB -1.260 30.559 31.823 -0.007 0.000 0.680 34 V HN 0.989 nan 8.190 nan 0.000 0.469 35 E N 0.260 120.461 120.200 0.001 0.000 2.046 35 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 35 E C 2.347 178.952 176.600 0.008 0.000 0.982 35 E CA 1.144 57.547 56.400 0.005 0.000 0.800 35 E CB -0.175 29.528 29.700 0.005 0.000 0.756 35 E HN 0.563 nan 8.360 nan 0.000 0.449 36 A N 0.877 123.703 122.820 0.009 0.000 1.969 36 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 36 A C 2.129 179.723 177.584 0.016 0.000 1.169 36 A CA 0.855 52.900 52.037 0.014 0.000 0.635 36 A CB -0.496 18.513 19.000 0.014 0.000 0.810 36 A HN 0.224 nan 8.150 nan 0.000 0.445 37 L N -0.677 120.553 121.223 0.012 0.000 2.093 37 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 37 L C 2.512 179.390 176.870 0.014 0.000 1.085 37 L CA 1.377 56.225 54.840 0.013 0.000 0.755 37 L CB -0.353 41.709 42.059 0.005 0.000 0.904 37 L HN 0.338 nan 8.230 nan 0.000 0.435 38 K N -0.076 120.331 120.400 0.012 0.000 2.097 38 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 38 K C 2.089 178.700 176.600 0.017 0.000 1.049 38 K CA 1.311 57.606 56.287 0.013 0.000 0.933 38 K CB -0.404 32.103 32.500 0.011 0.000 0.717 38 K HN 0.396 nan 8.250 nan 0.000 0.442 39 G N 1.316 110.128 108.800 0.019 0.000 2.422 39 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 39 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 39 G C 1.425 176.341 174.900 0.027 0.000 1.140 39 G CA 0.244 45.358 45.100 0.023 0.000 0.775 39 G HN 0.048 nan 8.290 nan 0.000 0.545 40 L N 0.673 121.912 121.223 0.028 0.000 2.056 40 L HA 0.166 4.506 4.340 -0.000 0.000 0.207 40 L C 2.780 179.667 176.870 0.029 0.000 1.078 40 L CA 1.019 55.878 54.840 0.032 0.000 0.749 40 L CB -0.444 41.634 42.059 0.033 0.000 0.901 40 L HN 0.213 nan 8.230 nan 0.000 0.433 41 I N -1.301 119.284 120.570 0.025 0.000 2.226 41 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 41 I C 2.378 178.510 176.117 0.025 0.000 1.100 41 I CA 1.084 62.399 61.300 0.024 0.000 1.374 41 I CB -0.295 37.718 38.000 0.022 0.000 1.057 41 I HN 0.362 nan 8.210 nan 0.000 0.413 42 Q N 0.148 119.962 119.800 0.023 0.000 2.170 42 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 42 Q C 2.327 178.339 176.000 0.020 0.000 0.976 42 Q CA 1.587 57.403 55.803 0.021 0.000 0.858 42 Q CB -0.046 28.703 28.738 0.019 0.000 0.907 42 Q HN 0.426 nan 8.270 nan 0.000 0.433 43 S N -1.200 114.514 115.700 0.023 0.000 2.461 43 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 43 S C 1.235 175.847 174.600 0.020 0.000 1.005 43 S CA 0.920 59.133 58.200 0.023 0.000 0.942 43 S CB 0.558 63.778 63.200 0.033 0.000 0.776 43 S HN 0.631 nan 8.310 nan 0.000 0.514 44 G N 0.557 109.370 108.800 0.021 0.000 2.834 44 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 44 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 44 G C -0.030 174.881 174.900 0.019 0.000 0.974 44 G CA -0.431 44.678 45.100 0.015 0.000 0.826 44 G HN 0.336 nan 8.290 nan 0.000 0.584 45 M N 1.682 121.297 119.600 0.026 0.000 2.219 45 M HA 0.519 4.999 4.480 -0.000 0.000 0.353 45 M C 0.863 177.180 176.300 0.028 0.000 1.304 45 M CA 0.510 55.828 55.300 0.029 0.000 1.115 45 M CB 1.100 33.720 32.600 0.032 0.000 1.664 45 M HN -0.026 nan 8.290 nan 0.000 0.459 46 S N 3.203 118.921 115.700 0.030 0.000 2.564 46 S HA 0.230 4.700 4.470 -0.000 0.000 0.231 46 S C -0.146 174.472 174.600 0.030 0.000 1.067 46 S CA -0.236 57.982 58.200 0.029 0.000 0.908 46 S CB 0.662 63.879 63.200 0.028 0.000 0.809 46 S HN 0.650 nan 8.310 nan 0.000 0.491 47 V N 1.568 121.507 119.914 0.041 0.000 2.709 47 V HA 0.774 4.894 4.120 -0.000 0.000 0.308 47 V C -0.729 175.389 176.094 0.041 0.000 1.062 47 V CA -1.123 61.202 62.300 0.042 0.000 0.901 47 V CB 1.509 33.383 31.823 0.085 0.000 1.003 47 V HN 0.242 nan 8.190 nan 0.000 0.425 48 A N 4.576 127.404 122.820 0.013 0.000 2.253 48 A HA 0.686 5.006 4.320 -0.000 0.000 0.316 48 A C 0.008 177.587 177.584 -0.008 0.000 1.327 48 A CA -0.510 51.536 52.037 0.016 0.000 0.917 48 A CB 0.338 19.343 19.000 0.008 0.000 1.162 48 A HN 0.828 nan 8.150 nan 0.000 0.535 49 R N 3.532 124.050 120.500 0.029 0.000 2.297 49 R HA 0.577 4.917 4.340 -0.000 0.000 0.308 49 R C -0.967 175.369 176.300 0.059 0.000 1.029 49 R CA -0.333 55.768 56.100 0.001 0.000 0.929 49 R CB 0.606 30.976 30.300 0.116 0.000 1.046 49 R HN 0.762 nan 8.270 nan 0.000 0.461 50 M N 4.014 123.639 119.600 0.042 0.000 2.066 50 M HA 0.175 4.655 4.480 -0.000 0.000 0.340 50 M C -0.295 176.119 176.300 0.190 0.000 1.053 50 M CA -0.769 54.619 55.300 0.147 0.000 0.983 50 M CB 1.448 34.161 32.600 0.189 0.000 1.520 50 M HN 0.422 nan 8.290 nan 0.000 0.428 51 N N 2.634 121.471 118.700 0.228 0.000 2.415 51 N HA 0.123 4.863 4.740 -0.000 0.000 0.250 51 N C -0.341 175.329 175.510 0.267 0.000 1.127 51 N CA 0.011 53.206 53.050 0.242 0.000 0.945 51 N CB 0.246 38.874 38.487 0.235 0.000 1.196 51 N HN 0.467 nan 8.380 nan 0.000 0.499 52 F N 1.038 120.975 119.950 -0.022 0.000 2.816 52 F HA 0.004 4.531 4.527 -0.000 0.000 0.302 52 F C 2.132 177.967 175.800 0.058 0.000 1.178 52 F CA 0.197 58.203 58.000 0.011 0.000 1.421 52 F CB -0.302 38.668 39.000 -0.049 0.000 1.114 52 F HN 0.522 nan 8.300 nan 0.000 0.573 53 S N -1.452 114.319 115.700 0.119 0.000 2.660 53 S HA 0.034 4.504 4.470 -0.000 0.000 0.223 53 S C 0.341 174.598 174.600 -0.571 0.000 0.963 53 S CA 0.304 58.424 58.200 -0.133 0.000 0.932 53 S CB -0.512 62.617 63.200 -0.118 0.000 0.775 53 S HN 0.287 nan 8.310 nan 0.000 0.531 54 H N -0.533 118.601 119.070 0.106 0.000 2.981 54 H HA 0.540 5.096 4.556 -0.000 0.000 0.327 54 H C 0.346 175.648 175.328 -0.042 0.000 1.342 54 H CA -0.138 55.915 56.048 0.009 0.000 1.123 54 H CB 1.100 30.847 29.762 -0.026 0.000 1.851 54 H HN 0.445 nan 8.280 nan 0.000 0.531 55 G N 1.076 109.818 108.800 -0.097 0.000 2.764 55 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 55 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 55 G C 0.080 174.815 174.900 -0.276 0.000 1.258 55 G CA 0.012 44.879 45.100 -0.388 0.000 0.846 55 G HN 0.900 nan 8.290 nan 0.000 0.596 56 S N 0.904 116.472 115.700 -0.221 0.000 2.614 56 S HA 0.392 4.862 4.470 -0.000 0.000 0.265 56 S C 1.205 175.745 174.600 -0.100 0.000 1.303 56 S CA 0.442 58.558 58.200 -0.140 0.000 1.000 56 S CB 1.034 64.176 63.200 -0.095 0.000 0.935 56 S HN 0.753 nan 8.310 nan 0.000 0.551 57 H N -0.027 118.894 119.070 -0.249 0.000 2.457 57 H HA -0.116 4.440 4.556 -0.000 0.000 0.297 57 H C 2.117 177.322 175.328 -0.205 0.000 1.092 57 H CA 1.590 57.369 56.048 -0.449 0.000 1.309 57 H CB 0.182 29.520 29.762 -0.706 0.000 1.382 57 H HN 0.842 nan 8.280 nan 0.000 0.535 58 E N 0.403 120.615 120.200 0.020 0.000 2.107 58 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 58 E C 1.804 178.425 176.600 0.034 0.000 0.982 58 E CA 0.512 56.943 56.400 0.051 0.000 0.809 58 E CB -0.020 29.702 29.700 0.036 0.000 0.756 58 E HN 0.479 nan 8.360 nan 0.000 0.459 59 Y N 1.039 121.245 120.300 -0.155 0.000 2.145 59 Y HA -0.247 4.303 4.550 -0.000 0.000 0.286 59 Y C 2.184 177.968 175.900 -0.193 0.000 1.145 59 Y CA 2.140 60.101 58.100 -0.232 0.000 1.148 59 Y CB -0.262 37.949 38.460 -0.415 0.000 0.981 59 Y HN 0.193 nan 8.280 nan 0.000 0.507 60 H N -0.859 118.204 119.070 -0.012 0.000 2.462 60 H HA -0.092 4.464 4.556 -0.000 0.000 0.292 60 H C 2.021 177.422 175.328 0.121 0.000 1.049 60 H CA 1.437 57.489 56.048 0.007 0.000 1.334 60 H CB -0.229 29.535 29.762 0.004 0.000 1.404 60 H HN 0.392 nan 8.280 nan 0.000 0.544 61 Q N 0.719 120.682 119.800 0.273 0.000 2.119 61 Q HA -0.080 4.260 4.340 -0.000 0.000 0.201 61 Q C 1.995 178.041 176.000 0.077 0.000 0.972 61 Q CA 1.716 57.669 55.803 0.251 0.000 0.847 61 Q CB -0.140 28.758 28.738 0.266 0.000 0.903 61 Q HN 0.279 nan 8.270 nan 0.000 0.433 62 T N -0.453 114.091 114.554 -0.016 0.000 2.777 62 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 62 T C 1.677 176.323 174.700 -0.090 0.000 1.040 62 T CA 1.693 63.745 62.100 -0.079 0.000 1.141 62 T CB -0.537 68.233 68.868 -0.162 0.000 0.868 62 T HN 0.376 nan 8.240 nan 0.000 0.444 63 T N 2.261 116.742 114.554 -0.122 0.000 2.708 63 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 63 T C 1.982 176.676 174.700 -0.010 0.000 1.037 63 T CA 0.928 62.985 62.100 -0.072 0.000 1.146 63 T CB -0.427 68.425 68.868 -0.027 0.000 0.865 63 T HN 0.314 nan 8.240 nan 0.000 0.435 64 I N 1.618 122.203 120.570 0.025 0.000 2.163 64 I HA -0.225 3.945 4.170 -0.000 0.000 0.243 64 I C 2.377 178.486 176.117 -0.014 0.000 1.085 64 I CA 1.114 62.419 61.300 0.008 0.000 1.347 64 I CB -0.406 37.601 38.000 0.012 0.000 1.044 64 I HN 0.208 nan 8.210 nan 0.000 0.408 65 N N 1.021 119.715 118.700 -0.010 0.000 2.142 65 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 65 N C 1.551 177.049 175.510 -0.020 0.000 1.023 65 N CA 1.189 54.230 53.050 -0.016 0.000 0.852 65 N CB -0.651 37.831 38.487 -0.009 0.000 0.998 65 N HN 0.343 nan 8.380 nan 0.000 0.424 66 N N 0.523 119.209 118.700 -0.024 0.000 2.188 66 N HA -0.048 4.692 4.740 -0.000 0.000 0.184 66 N C 1.822 177.321 175.510 -0.018 0.000 1.018 66 N CA 0.378 53.414 53.050 -0.023 0.000 0.858 66 N CB -0.448 38.019 38.487 -0.033 0.000 0.989 66 N HN 0.026 nan 8.380 nan 0.000 0.426 67 V N 0.849 120.753 119.914 -0.018 0.000 2.358 67 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 67 V C 2.393 178.476 176.094 -0.018 0.000 1.047 67 V CA 1.333 63.624 62.300 -0.014 0.000 1.035 67 V CB -0.328 31.486 31.823 -0.014 0.000 0.658 67 V HN 0.143 nan 8.190 nan 0.000 0.452 68 R N -0.290 120.196 120.500 -0.024 0.000 2.120 68 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 68 R C 2.325 178.611 176.300 -0.023 0.000 1.123 68 R CA 1.632 57.714 56.100 -0.030 0.000 0.975 68 R CB -0.282 29.997 30.300 -0.035 0.000 0.866 68 R HN 0.626 nan 8.270 nan 0.000 0.446 69 Q N -1.351 118.438 119.800 -0.018 0.000 2.204 69 Q HA 0.047 4.387 4.340 -0.000 0.000 0.198 69 Q C 1.818 177.813 176.000 -0.008 0.000 0.946 69 Q CA 0.924 56.719 55.803 -0.013 0.000 0.859 69 Q CB 0.066 28.797 28.738 -0.011 0.000 0.946 69 Q HN 0.370 nan 8.270 nan 0.000 0.474 70 A N 0.949 123.765 122.820 -0.007 0.000 1.902 70 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 70 A C 2.236 179.821 177.584 0.001 0.000 1.181 70 A CA 1.655 53.691 52.037 -0.002 0.000 0.623 70 A CB -0.833 18.167 19.000 -0.000 0.000 0.818 70 A HN 0.503 nan 8.150 nan 0.000 0.443 71 A N -0.127 122.691 122.820 -0.003 0.000 1.902 71 A HA 0.179 4.499 4.320 -0.000 0.000 0.217 71 A C 2.519 180.102 177.584 -0.001 0.000 1.181 71 A CA 2.070 54.106 52.037 -0.002 0.000 0.623 71 A CB -1.061 17.932 19.000 -0.011 0.000 0.818 71 A HN 1.062 nan 8.150 nan 0.000 0.443 72 A N -0.209 122.607 122.820 -0.008 0.000 1.908 72 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 72 A C 1.883 179.469 177.584 0.003 0.000 1.181 72 A CA 1.660 53.694 52.037 -0.006 0.000 0.627 72 A CB -0.567 18.427 19.000 -0.011 0.000 0.818 72 A HN 0.627 nan 8.150 nan 0.000 0.445 73 E N -0.829 119.373 120.200 0.003 0.000 2.338 73 E HA -0.037 4.313 4.350 -0.000 0.000 0.197 73 E C 0.973 177.580 176.600 0.011 0.000 1.007 73 E CA 0.648 57.051 56.400 0.006 0.000 0.849 73 E CB -0.092 29.611 29.700 0.004 0.000 0.774 73 E HN 0.633 nan 8.360 nan 0.000 0.506 74 L N -1.115 120.117 121.223 0.014 0.000 2.858 74 L HA 0.268 4.608 4.340 -0.000 0.000 0.251 74 L C 1.042 177.929 176.870 0.028 0.000 1.149 74 L CA 0.013 54.865 54.840 0.020 0.000 0.955 74 L CB 0.792 42.864 42.059 0.021 0.000 1.289 74 L HN 0.106 nan 8.230 nan 0.000 0.542 75 G N 1.667 110.482 108.800 0.026 0.000 2.249 75 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.273 75 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.273 75 G C 0.131 175.059 174.900 0.046 0.000 1.036 75 G CA 0.499 45.620 45.100 0.036 0.000 0.824 75 G HN 0.282 nan 8.290 nan 0.000 0.504 76 V N -4.203 115.731 119.914 0.034 0.000 3.204 76 V HA 0.868 4.988 4.120 -0.000 0.000 0.316 76 V C -0.136 175.964 176.094 0.010 0.000 1.160 76 V CA -1.828 60.495 62.300 0.037 0.000 1.044 76 V CB 2.101 33.950 31.823 0.044 0.000 1.136 76 V HN 0.122 nan 8.190 nan 0.000 0.455 77 N N 1.591 120.294 118.700 0.006 0.000 2.443 77 N HA 0.584 5.324 4.740 -0.000 0.000 0.269 77 N C -1.382 174.122 175.510 -0.011 0.000 0.985 77 N CA -0.267 52.770 53.050 -0.021 0.000 0.921 77 N CB 1.779 40.242 38.487 -0.039 0.000 1.195 77 N HN 0.574 nan 8.380 nan 0.000 0.492 78 I N 1.367 121.926 120.570 -0.018 0.000 2.433 78 I HA 0.390 4.560 4.170 -0.000 0.000 0.292 78 I C 0.625 176.727 176.117 -0.024 0.000 1.001 78 I CA -1.058 60.235 61.300 -0.011 0.000 1.119 78 I CB 1.187 39.185 38.000 -0.004 0.000 1.289 78 I HN 0.355 nan 8.210 nan 0.000 0.438 79 A N 7.517 130.326 122.820 -0.018 0.000 2.407 79 A HA 0.637 4.957 4.320 -0.000 0.000 0.248 79 A C -0.123 177.430 177.584 -0.051 0.000 1.082 79 A CA -0.156 51.861 52.037 -0.033 0.000 0.785 79 A CB 0.329 19.321 19.000 -0.014 0.000 1.020 79 A HN 0.653 nan 8.150 nan 0.000 0.489 80 I N 1.398 121.917 120.570 -0.084 0.000 2.389 80 I HA 0.509 4.679 4.170 -0.000 0.000 0.288 80 I C 0.329 176.330 176.117 -0.193 0.000 0.999 80 I CA -0.198 61.035 61.300 -0.111 0.000 1.129 80 I CB 1.770 39.713 38.000 -0.096 0.000 1.288 80 I HN 0.694 nan 8.210 nan 0.000 0.444 81 A N 7.324 129.975 122.820 -0.281 0.000 2.342 81 A HA 0.711 5.031 4.320 -0.000 0.000 0.323 81 A C -1.056 176.233 177.584 -0.491 0.000 1.125 81 A CA -0.526 51.179 52.037 -0.553 0.000 0.785 81 A CB 1.433 19.774 19.000 -1.098 0.000 1.221 81 A HN 0.767 nan 8.150 nan 0.000 0.463 82 L N 2.674 123.597 121.223 -0.500 0.000 2.277 82 L HA 0.365 4.705 4.340 -0.000 0.000 0.284 82 L C -0.867 175.781 176.870 -0.370 0.000 1.028 82 L CA -0.544 54.024 54.840 -0.454 0.000 0.835 82 L CB 0.789 42.499 42.059 -0.582 0.000 1.215 82 L HN 0.698 nan 8.230 nan 0.000 0.425 83 D N 3.803 124.093 120.400 -0.183 0.000 2.347 83 D HA 0.099 4.739 4.640 -0.000 0.000 0.235 83 D C -0.159 176.169 176.300 0.046 0.000 1.149 83 D CA -0.035 53.976 54.000 0.018 0.000 0.850 83 D CB 1.285 42.182 40.800 0.162 0.000 1.061 83 D HN 0.429 nan 8.370 nan 0.000 0.487 84 T N 2.953 117.519 114.554 0.020 0.000 2.932 84 T HA -0.033 4.317 4.350 -0.000 0.000 0.312 84 T C 1.442 176.206 174.700 0.107 0.000 1.071 84 T CA 0.068 62.194 62.100 0.043 0.000 1.128 84 T CB 1.159 70.042 68.868 0.025 0.000 0.984 84 T HN 0.418 nan 8.240 nan 0.000 0.549 85 K N 1.963 122.444 120.400 0.136 0.000 2.116 85 K HA 0.148 4.468 4.320 -0.000 0.000 0.203 85 K C 1.061 177.783 176.600 0.203 0.000 1.052 85 K CA 0.980 57.353 56.287 0.144 0.000 0.952 85 K CB -0.483 32.082 32.500 0.109 0.000 0.729 85 K HN 0.933 nan 8.250 nan 0.000 0.446 86 G N 1.106 110.015 108.800 0.181 0.000 2.855 86 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.352 86 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.352 86 G C -2.589 172.404 174.900 0.155 0.000 1.415 86 G CA -0.395 44.844 45.100 0.232 0.000 0.871 86 G HN 0.241 nan 8.290 nan 0.000 0.543 87 P HA 0.286 nan 4.420 nan 0.000 0.266 87 P C -0.396 176.804 177.300 -0.167 0.000 1.195 87 P CA 0.570 63.647 63.100 -0.039 0.000 0.768 87 P CB 1.180 32.839 31.700 -0.068 0.000 0.838 88 E N 2.320 122.438 120.200 -0.137 0.000 2.274 88 E HA 0.371 4.721 4.350 -0.000 0.000 0.269 88 E C -0.913 175.608 176.600 -0.131 0.000 0.891 88 E CA -0.612 55.690 56.400 -0.163 0.000 0.784 88 E CB 1.176 30.840 29.700 -0.061 0.000 1.225 88 E HN 0.351 nan 8.360 nan 0.000 0.412 89 I N 5.011 125.477 120.570 -0.174 0.000 2.291 89 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 89 I C 0.184 176.268 176.117 -0.055 0.000 1.050 89 I CA -0.259 60.970 61.300 -0.118 0.000 1.245 89 I CB 0.586 38.486 38.000 -0.166 0.000 1.405 89 I HN 0.309 nan 8.210 nan 0.000 0.478 90 R N 3.303 123.786 120.500 -0.027 0.000 2.807 90 R HA 0.496 4.836 4.340 -0.000 0.000 0.276 90 R C 0.024 176.323 176.300 -0.002 0.000 0.979 90 R CA -0.745 55.359 56.100 0.006 0.000 0.928 90 R CB 2.452 32.765 30.300 0.022 0.000 1.191 90 R HN 0.643 nan 8.270 nan 0.000 0.471 91 T N -1.260 113.318 114.554 0.040 0.000 2.732 91 T HA 0.364 4.714 4.350 -0.000 0.000 0.287 91 T C 0.858 175.573 174.700 0.025 0.000 0.993 91 T CA -0.394 61.736 62.100 0.051 0.000 0.966 91 T CB 0.998 69.935 68.868 0.115 0.000 1.047 91 T HN 0.598 nan 8.240 nan 0.000 0.527 92 G N -0.571 108.255 108.800 0.044 0.000 2.543 92 G HA2 0.508 4.468 3.960 -0.000 0.000 0.267 92 G HA3 0.508 4.468 3.960 -0.000 0.000 0.267 92 G C -0.530 174.232 174.900 -0.229 0.000 1.406 92 G CA -0.901 44.251 45.100 0.086 0.000 1.048 92 G HN 0.850 nan 8.290 nan 0.000 0.548 93 Q N -1.373 118.308 119.800 -0.198 0.000 2.199 93 Q HA 0.550 4.890 4.340 -0.000 0.000 0.232 93 Q C -1.372 174.365 176.000 -0.437 0.000 0.969 93 Q CA -0.164 55.497 55.803 -0.235 0.000 0.925 93 Q CB 1.572 30.278 28.738 -0.054 0.000 1.198 93 Q HN 0.369 nan 8.270 nan 0.000 0.494 94 F N -0.744 119.240 119.950 0.057 0.000 2.579 94 F HA 0.360 4.887 4.527 -0.000 0.000 0.324 94 F C -0.433 175.392 175.800 0.041 0.000 1.058 94 F CA -1.186 56.846 58.000 0.052 0.000 0.944 94 F CB 1.273 40.276 39.000 0.004 0.000 1.245 94 F HN 0.138 nan 8.300 nan 0.000 0.477 95 V N 2.073 122.146 119.914 0.265 0.000 2.439 95 V HA 0.404 4.524 4.120 -0.000 0.000 0.271 95 V C 0.729 176.896 176.094 0.121 0.000 1.040 95 V CA 0.649 63.038 62.300 0.148 0.000 1.002 95 V CB 0.091 31.989 31.823 0.124 0.000 1.000 95 V HN 1.063 nan 8.190 nan 0.000 0.477 96 G N 4.071 112.923 108.800 0.087 0.000 2.131 96 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.223 96 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.223 96 G C 0.964 175.900 174.900 0.061 0.000 0.990 96 G CA -0.018 45.116 45.100 0.056 0.000 0.671 96 G HN 2.121 nan 8.290 nan 0.000 0.521 97 G N -0.972 107.892 108.800 0.107 0.000 2.296 97 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.282 97 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.282 97 G C 0.042 174.995 174.900 0.087 0.000 1.014 97 G CA 1.474 46.647 45.100 0.122 0.000 0.812 97 G HN 1.632 nan 8.290 nan 0.000 0.508 98 D N -1.581 118.841 120.400 0.036 0.000 2.622 98 D HA 0.743 5.383 4.640 -0.000 0.000 0.255 98 D C -0.551 175.520 176.300 -0.381 0.000 1.246 98 D CA 0.480 54.382 54.000 -0.164 0.000 0.795 98 D CB 1.295 42.026 40.800 -0.116 0.000 1.369 98 D HN 1.018 nan 8.370 nan 0.000 0.425 99 A N 1.490 123.959 122.820 -0.584 0.000 2.579 99 A HA 0.447 4.767 4.320 -0.000 0.000 0.288 99 A C -1.385 175.938 177.584 -0.435 0.000 1.079 99 A CA -0.597 51.065 52.037 -0.625 0.000 0.889 99 A CB 0.690 18.914 19.000 -1.292 0.000 1.439 99 A HN 0.345 nan 8.150 nan 0.000 0.399 100 V N 4.559 124.321 119.914 -0.254 0.000 2.381 100 V HA 0.158 4.278 4.120 -0.000 0.000 0.257 100 V C 0.364 176.378 176.094 -0.132 0.000 1.057 100 V CA 0.095 62.284 62.300 -0.184 0.000 1.013 100 V CB -0.020 31.733 31.823 -0.118 0.000 1.069 100 V HN 0.797 nan 8.190 nan 0.000 0.484 101 M N 4.430 123.949 119.600 -0.135 0.000 2.235 101 M HA 0.479 4.959 4.480 -0.000 0.000 0.351 101 M C 0.097 176.384 176.300 -0.022 0.000 1.178 101 M CA 0.196 55.463 55.300 -0.055 0.000 1.143 101 M CB 0.665 33.248 32.600 -0.029 0.000 1.530 101 M HN 0.595 nan 8.290 nan 0.000 0.461 102 E N 0.796 120.995 120.200 -0.001 0.000 2.293 102 E HA 0.401 4.750 4.350 -0.000 0.000 0.270 102 E C -0.823 175.784 176.600 0.012 0.000 0.879 102 E CA -0.950 55.452 56.400 0.004 0.000 0.756 102 E CB 2.760 32.458 29.700 -0.002 0.000 1.208 102 E HN 0.465 nan 8.360 nan 0.000 0.428 103 R N 0.690 121.198 120.500 0.013 0.000 2.566 103 R HA 0.006 4.346 4.340 -0.000 0.000 0.273 103 R C 0.939 177.246 176.300 0.010 0.000 0.981 103 R CA 1.855 57.964 56.100 0.014 0.000 1.091 103 R CB -0.099 30.207 30.300 0.011 0.000 0.924 103 R HN 0.866 nan 8.270 nan 0.000 0.411 104 G N 1.983 110.790 108.800 0.011 0.000 2.245 104 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.264 104 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.264 104 G C 0.233 175.131 174.900 -0.003 0.000 0.985 104 G CA 0.232 45.334 45.100 0.004 0.000 0.625 104 G HN 0.970 nan 8.290 nan 0.000 0.536 105 A N -0.009 122.811 122.820 0.001 0.000 2.466 105 A HA 0.605 4.925 4.320 -0.000 0.000 0.238 105 A C 0.674 178.242 177.584 -0.027 0.000 1.074 105 A CA 1.474 53.509 52.037 -0.004 0.000 0.774 105 A CB 0.316 19.322 19.000 0.009 0.000 1.015 105 A HN 0.811 nan 8.150 nan 0.000 0.498 106 T N 0.827 115.352 114.554 -0.049 0.000 2.824 106 T HA 0.562 4.912 4.350 -0.000 0.000 0.280 106 T C -0.122 174.481 174.700 -0.162 0.000 0.995 106 T CA 0.101 62.120 62.100 -0.135 0.000 1.009 106 T CB 0.511 69.284 68.868 -0.159 0.000 0.955 106 T HN 1.297 nan 8.240 nan 0.000 0.452 107 C N 1.807 120.935 119.300 -0.286 0.000 3.291 107 C HA 0.845 5.305 4.460 -0.000 0.000 0.316 107 C C -1.968 172.710 174.990 -0.520 0.000 1.391 107 C CA -1.273 57.611 59.018 -0.222 0.000 1.394 107 C CB 0.212 27.986 27.740 0.058 0.000 1.744 107 C HN 0.819 nan 8.230 nan 0.000 0.461 108 Y N 0.530 120.760 120.300 -0.117 0.000 2.331 108 Y HA 0.626 5.176 4.550 -0.000 0.000 0.334 108 Y C -0.023 175.612 175.900 -0.440 0.000 0.960 108 Y CA -0.795 57.173 58.100 -0.219 0.000 1.130 108 Y CB 1.962 40.312 38.460 -0.183 0.000 1.164 108 Y HN 0.628 nan 8.280 nan 0.000 0.458 109 V N 3.350 123.079 119.914 -0.310 0.000 2.347 109 V HA 0.500 4.620 4.120 -0.000 0.000 0.280 109 V C 0.010 175.951 176.094 -0.255 0.000 1.021 109 V CA -0.355 61.656 62.300 -0.482 0.000 0.847 109 V CB 1.419 33.027 31.823 -0.359 0.000 0.990 109 V HN 0.858 nan 8.190 nan 0.000 0.444 110 T N 2.296 116.701 114.554 -0.247 0.000 2.916 110 T HA 0.387 4.737 4.350 -0.000 0.000 0.292 110 T C 0.527 175.240 174.700 0.022 0.000 1.064 110 T CA -0.037 61.988 62.100 -0.124 0.000 1.011 110 T CB 2.006 70.735 68.868 -0.232 0.000 1.152 110 T HN 0.722 nan 8.240 nan 0.000 0.510 111 T N 1.488 116.087 114.554 0.076 0.000 3.129 111 T HA 0.225 4.575 4.350 -0.000 0.000 0.267 111 T C -0.148 174.740 174.700 0.313 0.000 1.018 111 T CA -0.351 61.858 62.100 0.182 0.000 0.903 111 T CB -0.357 68.538 68.868 0.045 0.000 1.067 111 T HN 0.535 nan 8.240 nan 0.000 0.549 112 D N 2.035 122.585 120.400 0.250 0.000 2.343 112 D HA 0.223 4.863 4.640 -0.000 0.000 0.255 112 D C -1.616 174.741 176.300 0.096 0.000 1.187 112 D CA -2.228 51.892 54.000 0.199 0.000 0.875 112 D CB 1.931 42.886 40.800 0.257 0.000 1.136 112 D HN 0.089 nan 8.370 nan 0.000 0.469 113 P HA -0.093 nan 4.420 nan 0.000 0.221 113 P C 0.834 177.923 177.300 -0.351 0.000 1.145 113 P CA 1.110 63.975 63.100 -0.392 0.000 0.795 113 P CB 0.200 31.802 31.700 -0.164 0.000 0.775 114 A N -1.468 121.252 122.820 -0.167 0.000 2.019 114 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 114 A C 1.394 178.758 177.584 -0.366 0.000 1.164 114 A CA 1.149 53.034 52.037 -0.252 0.000 0.644 114 A CB -1.550 17.285 19.000 -0.276 0.000 0.805 114 A HN 0.154 nan 8.150 nan 0.000 0.449 115 F N -0.555 119.286 119.950 -0.181 0.000 2.664 115 F HA 0.339 4.866 4.527 -0.000 0.000 0.301 115 F C 2.098 177.821 175.800 -0.129 0.000 1.126 115 F CA 0.164 58.109 58.000 -0.093 0.000 1.373 115 F CB -0.118 38.890 39.000 0.013 0.000 1.042 115 F HN 0.237 nan 8.300 nan 0.000 0.535 116 A N 0.370 123.067 122.820 -0.206 0.000 2.014 116 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 116 A C 1.555 179.100 177.584 -0.065 0.000 1.163 116 A CA 1.976 53.894 52.037 -0.198 0.000 0.652 116 A CB -0.532 18.247 19.000 -0.368 0.000 0.808 116 A HN 0.471 nan 8.150 nan 0.000 0.449 117 D N -1.956 118.396 120.400 -0.080 0.000 2.449 117 D HA 0.109 4.749 4.640 -0.000 0.000 0.210 117 D C 0.738 177.023 176.300 -0.024 0.000 1.094 117 D CA 0.174 54.144 54.000 -0.050 0.000 0.846 117 D CB 0.086 40.851 40.800 -0.059 0.000 1.003 117 D HN 0.285 nan 8.370 nan 0.000 0.504 118 K N 1.036 121.424 120.400 -0.019 0.000 2.981 118 K HA 0.376 4.696 4.320 -0.000 0.000 0.213 118 K C 0.299 177.012 176.600 0.190 0.000 1.154 118 K CA -0.485 55.822 56.287 0.033 0.000 1.111 118 K CB 1.331 33.773 32.500 -0.095 0.000 0.975 118 K HN 0.115 nan 8.250 nan 0.000 0.462 119 G N 0.914 109.821 108.800 0.179 0.000 2.444 119 G HA2 0.331 4.291 3.960 -0.000 0.000 0.268 119 G HA3 0.331 4.291 3.960 -0.000 0.000 0.268 119 G C 0.015 175.219 174.900 0.508 0.000 1.203 119 G CA -0.059 45.226 45.100 0.310 0.000 0.835 119 G HN 0.217 nan 8.290 nan 0.000 0.543 120 T N -1.979 112.923 114.554 0.579 0.000 2.812 120 T HA 0.403 4.753 4.350 -0.000 0.000 0.294 120 T C 1.073 176.024 174.700 0.417 0.000 1.159 120 T CA -0.580 61.774 62.100 0.422 0.000 1.008 120 T CB 1.833 70.868 68.868 0.280 0.000 1.289 120 T HN 0.577 nan 8.240 nan 0.000 0.514 121 K N 0.101 120.619 120.400 0.196 0.000 2.360 121 K HA -0.086 4.234 4.320 -0.000 0.000 0.201 121 K C 0.731 177.490 176.600 0.264 0.000 1.046 121 K CA 1.420 57.796 56.287 0.149 0.000 0.945 121 K CB -0.194 32.321 32.500 0.025 0.000 0.750 121 K HN 0.476 nan 8.250 nan 0.000 0.464 122 D N 0.858 121.419 120.400 0.269 0.000 2.201 122 D HA -0.004 4.636 4.640 -0.000 0.000 0.209 122 D C 0.132 176.611 176.300 0.298 0.000 0.961 122 D CA 0.938 55.091 54.000 0.255 0.000 0.861 122 D CB 0.376 41.307 40.800 0.218 0.000 0.997 122 D HN 0.186 nan 8.370 nan 0.000 0.486 123 K N 0.037 120.621 120.400 0.306 0.000 2.565 123 K HA 0.323 4.643 4.320 -0.000 0.000 0.251 123 K C -1.693 175.059 176.600 0.254 0.000 0.956 123 K CA -0.517 55.853 56.287 0.138 0.000 0.809 123 K CB 1.308 33.790 32.500 -0.030 0.000 1.267 123 K HN -0.110 nan 8.250 nan 0.000 0.438 124 F N 0.824 120.850 119.950 0.126 0.000 2.692 124 F HA 0.529 5.056 4.527 -0.000 0.000 0.320 124 F C -1.429 174.451 175.800 0.133 0.000 1.123 124 F CA -1.319 56.775 58.000 0.156 0.000 0.961 124 F CB 0.417 39.560 39.000 0.237 0.000 1.383 124 F HN 0.382 nan 8.300 nan 0.000 0.483 125 Y N 1.577 121.988 120.300 0.184 0.000 2.354 125 Y HA 0.767 5.317 4.550 -0.000 0.000 0.322 125 Y C -0.906 175.085 175.900 0.151 0.000 1.253 125 Y CA -1.859 56.301 58.100 0.100 0.000 1.272 125 Y CB 1.121 39.647 38.460 0.109 0.000 1.255 125 Y HN 0.589 nan 8.280 nan 0.000 0.500 126 I N 4.416 124.594 120.570 -0.655 0.000 2.563 126 I HA 0.109 4.279 4.170 -0.000 0.000 0.285 126 I C -0.508 175.096 176.117 -0.855 0.000 1.123 126 I CA -0.680 60.315 61.300 -0.508 0.000 1.059 126 I CB 1.819 39.733 38.000 -0.144 0.000 1.229 126 I HN 0.722 nan 8.210 nan 0.000 0.442 127 D N 4.441 124.410 120.400 -0.717 0.000 2.411 127 D HA -0.248 4.392 4.640 -0.000 0.000 0.226 127 D C 0.297 176.567 176.300 -0.050 0.000 0.988 127 D CA 0.739 54.517 54.000 -0.370 0.000 0.938 127 D CB -0.108 40.656 40.800 -0.061 0.000 0.883 127 D HN 0.321 nan 8.370 nan 0.000 0.525 128 Y N 1.799 121.989 120.300 -0.183 0.000 2.595 128 Y HA 0.236 4.786 4.550 -0.000 0.000 0.347 128 Y C 0.902 176.765 175.900 -0.062 0.000 1.025 128 Y CA -1.051 56.995 58.100 -0.091 0.000 1.295 128 Y CB 0.185 38.596 38.460 -0.082 0.000 1.147 128 Y HN -0.120 nan 8.280 nan 0.000 0.515 129 Q N 2.597 122.263 119.800 -0.223 0.000 2.439 129 Q HA -0.132 4.208 4.340 -0.000 0.000 0.211 129 Q C 0.462 176.241 176.000 -0.368 0.000 0.978 129 Q CA 1.086 56.760 55.803 -0.215 0.000 0.897 129 Q CB 0.141 28.829 28.738 -0.083 0.000 0.956 129 Q HN 0.676 nan 8.270 nan 0.000 0.483 130 N N -0.040 118.171 118.700 -0.814 0.000 2.234 130 N HA 0.022 4.762 4.740 -0.000 0.000 0.227 130 N C 0.933 176.105 175.510 -0.563 0.000 1.151 130 N CA 0.020 52.671 53.050 -0.665 0.000 0.865 130 N CB 0.565 38.681 38.487 -0.619 0.000 1.066 130 N HN 0.156 nan 8.380 nan 0.000 0.515 131 L N 0.877 121.814 121.223 -0.477 0.000 2.349 131 L HA -0.048 4.292 4.340 -0.000 0.000 0.220 131 L C 1.585 178.458 176.870 0.005 0.000 1.130 131 L CA 1.600 56.408 54.840 -0.052 0.000 0.791 131 L CB -0.289 41.788 42.059 0.029 0.000 0.918 131 L HN -0.048 nan 8.230 nan 0.000 0.444 132 S N -0.836 114.849 115.700 -0.024 0.000 2.492 132 S HA -0.002 4.468 4.470 -0.000 0.000 0.218 132 S C 1.610 176.263 174.600 0.087 0.000 1.016 132 S CA 0.634 58.877 58.200 0.073 0.000 0.916 132 S CB 0.004 63.244 63.200 0.066 0.000 0.791 132 S HN 0.675 nan 8.310 nan 0.000 0.513 133 K N 0.842 121.246 120.400 0.007 0.000 2.379 133 K HA 0.245 4.565 4.320 -0.000 0.000 0.194 133 K C 1.356 177.979 176.600 0.040 0.000 1.031 133 K CA 0.389 56.679 56.287 0.005 0.000 1.037 133 K CB -0.030 32.452 32.500 -0.029 0.000 0.824 133 K HN 0.107 nan 8.250 nan 0.000 0.516 134 V N 1.558 121.508 119.914 0.060 0.000 2.341 134 V HA -0.015 4.105 4.120 -0.000 0.000 0.240 134 V C 1.240 177.384 176.094 0.083 0.000 1.035 134 V CA 0.374 62.730 62.300 0.093 0.000 1.033 134 V CB 0.461 32.389 31.823 0.174 0.000 0.678 134 V HN 0.067 nan 8.190 nan 0.000 0.464 135 V N 1.007 120.969 119.914 0.080 0.000 3.051 135 V HA 0.275 4.395 4.120 -0.000 0.000 0.306 135 V C 0.214 176.326 176.094 0.031 0.000 1.083 135 V CA 0.049 62.372 62.300 0.037 0.000 1.104 135 V CB 0.862 32.689 31.823 0.007 0.000 1.027 135 V HN 0.464 nan 8.190 nan 0.000 0.483 136 R N 2.868 123.352 120.500 -0.026 0.000 2.855 136 R HA 0.456 4.796 4.340 -0.000 0.000 0.266 136 R C -2.848 173.380 176.300 -0.120 0.000 1.034 136 R CA -1.936 54.143 56.100 -0.035 0.000 0.944 136 R CB 1.845 32.145 30.300 -0.000 0.000 1.219 136 R HN 0.427 nan 8.270 nan 0.000 0.474 137 P HA 0.046 nan 4.420 nan 0.000 0.276 137 P C 0.216 177.437 177.300 -0.132 0.000 1.264 137 P CA 0.601 63.614 63.100 -0.146 0.000 0.769 137 P CB 0.951 32.587 31.700 -0.106 0.000 0.840 138 G N 3.096 111.781 108.800 -0.191 0.000 2.380 138 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.197 138 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.197 138 G C 0.269 174.962 174.900 -0.344 0.000 1.001 138 G CA -0.536 44.430 45.100 -0.223 0.000 0.668 138 G HN 0.536 nan 8.290 nan 0.000 0.483 139 N N -0.323 118.218 118.700 -0.265 0.000 2.354 139 N HA 0.480 5.220 4.740 -0.000 0.000 0.246 139 N C -0.799 174.484 175.510 -0.378 0.000 1.285 139 N CA 0.399 53.318 53.050 -0.219 0.000 0.925 139 N CB 0.385 38.808 38.487 -0.107 0.000 1.174 139 N HN 0.222 nan 8.380 nan 0.000 0.478 140 Y N 0.063 120.325 120.300 -0.064 0.000 2.509 140 Y HA 0.517 5.067 4.550 -0.000 0.000 0.341 140 Y C 0.003 175.851 175.900 -0.087 0.000 1.038 140 Y CA -0.663 57.420 58.100 -0.028 0.000 1.089 140 Y CB 1.506 39.996 38.460 0.050 0.000 1.241 140 Y HN 0.215 nan 8.280 nan 0.000 0.468 141 I N 3.343 124.037 120.570 0.207 0.000 2.439 141 I HA 0.234 4.404 4.170 -0.000 0.000 0.283 141 I C -1.420 174.910 176.117 0.355 0.000 1.023 141 I CA -0.902 60.489 61.300 0.152 0.000 1.100 141 I CB 0.922 38.997 38.000 0.125 0.000 1.238 141 I HN 0.412 nan 8.210 nan 0.000 0.445 142 Y N 6.607 126.965 120.300 0.098 0.000 2.320 142 Y HA 0.583 5.133 4.550 -0.000 0.000 0.334 142 Y C 0.212 176.158 175.900 0.077 0.000 1.055 142 Y CA -1.378 56.765 58.100 0.072 0.000 1.143 142 Y CB 1.071 39.555 38.460 0.040 0.000 1.193 142 Y HN 0.317 nan 8.280 nan 0.000 0.477 143 I N 2.482 123.192 120.570 0.233 0.000 2.582 143 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 143 I C -0.838 175.362 176.117 0.139 0.000 1.066 143 I CA -1.055 60.352 61.300 0.179 0.000 1.053 143 I CB 2.052 40.168 38.000 0.192 0.000 1.241 143 I HN 0.531 nan 8.210 nan 0.000 0.421 144 D N 4.943 125.419 120.400 0.127 0.000 3.830 144 D HA -0.208 4.432 4.640 -0.000 0.000 0.247 144 D C 0.307 176.649 176.300 0.069 0.000 1.073 144 D CA 1.120 55.191 54.000 0.119 0.000 1.116 144 D CB -0.592 40.327 40.800 0.199 0.000 0.909 144 D HN 0.847 nan 8.370 nan 0.000 0.418 145 D N 1.561 122.006 120.400 0.074 0.000 3.039 145 D HA -0.204 4.436 4.640 -0.000 0.000 0.222 145 D C 1.161 177.475 176.300 0.023 0.000 1.179 145 D CA 3.368 57.401 54.000 0.055 0.000 0.880 145 D CB -1.176 39.646 40.800 0.037 0.000 1.115 145 D HN 1.643 nan 8.370 nan 0.000 0.416 146 G N -1.476 107.344 108.800 0.032 0.000 2.159 146 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.256 146 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.256 146 G C 1.190 175.949 174.900 -0.235 0.000 0.977 146 G CA 0.405 45.471 45.100 -0.056 0.000 0.652 146 G HN 0.558 nan 8.290 nan 0.000 0.531 147 I N -0.663 119.783 120.570 -0.206 0.000 2.233 147 I HA 0.077 4.247 4.170 -0.000 0.000 0.243 147 I C 1.512 177.413 176.117 -0.360 0.000 1.093 147 I CA 0.663 61.748 61.300 -0.357 0.000 1.380 147 I CB -0.140 37.514 38.000 -0.575 0.000 1.067 147 I HN 0.274 nan 8.210 nan 0.000 0.413 148 L N 2.043 123.144 121.223 -0.203 0.000 2.292 148 L HA 0.453 4.793 4.340 -0.000 0.000 0.284 148 L C -0.510 176.373 176.870 0.021 0.000 1.065 148 L CA 0.126 54.958 54.840 -0.015 0.000 0.806 148 L CB 0.590 42.768 42.059 0.199 0.000 1.175 148 L HN -0.032 nan 8.230 nan 0.000 0.431 149 I N 6.087 126.679 120.570 0.037 0.000 2.509 149 I HA 0.441 4.611 4.170 -0.000 0.000 0.293 149 I C -0.981 175.257 176.117 0.203 0.000 1.020 149 I CA -0.647 60.734 61.300 0.135 0.000 1.088 149 I CB 1.793 39.812 38.000 0.031 0.000 1.267 149 I HN 0.472 nan 8.210 nan 0.000 0.430 150 L N 5.446 126.835 121.223 0.276 0.000 2.410 150 L HA 0.476 4.816 4.340 -0.000 0.000 0.270 150 L C -0.629 176.326 176.870 0.142 0.000 0.983 150 L CA -0.540 54.409 54.840 0.183 0.000 0.822 150 L CB 2.117 44.266 42.059 0.151 0.000 1.285 150 L HN 0.573 nan 8.230 nan 0.000 0.409 151 Q N 2.390 122.197 119.800 0.012 0.000 2.340 151 Q HA 0.429 4.769 4.340 -0.000 0.000 0.259 151 Q C -1.014 174.868 176.000 -0.198 0.000 0.964 151 Q CA -0.673 54.988 55.803 -0.237 0.000 0.900 151 Q CB 1.879 30.429 28.738 -0.312 0.000 1.228 151 Q HN 0.503 nan 8.270 nan 0.000 0.449 152 V N 5.273 125.053 119.914 -0.223 0.000 2.599 152 V HA -0.102 4.018 4.120 -0.000 0.000 0.300 152 V C 0.647 176.620 176.094 -0.202 0.000 1.034 152 V CA 0.756 62.938 62.300 -0.196 0.000 1.115 152 V CB 1.053 32.760 31.823 -0.194 0.000 0.934 152 V HN 0.966 nan 8.190 nan 0.000 0.485 153 Q N 2.938 122.630 119.800 -0.180 0.000 2.442 153 Q HA 0.229 4.569 4.340 -0.000 0.000 0.228 153 Q C 0.528 176.445 176.000 -0.138 0.000 0.902 153 Q CA 0.680 56.395 55.803 -0.147 0.000 0.933 153 Q CB 0.930 29.595 28.738 -0.122 0.000 1.071 153 Q HN 0.911 nan 8.270 nan 0.000 0.562 154 S N -0.953 114.648 115.700 -0.166 0.000 2.655 154 S HA 0.318 4.788 4.470 -0.000 0.000 0.266 154 S C -1.428 173.049 174.600 -0.204 0.000 1.149 154 S CA -1.082 57.029 58.200 -0.148 0.000 0.818 154 S CB 0.992 64.173 63.200 -0.032 0.000 1.130 154 S HN 0.120 nan 8.310 nan 0.000 0.476 155 H N 0.859 119.927 119.070 -0.004 0.000 2.488 155 H HA 0.456 5.012 4.556 -0.000 0.000 0.322 155 H C 0.466 175.803 175.328 0.015 0.000 1.078 155 H CA -0.457 55.590 56.048 -0.001 0.000 1.260 155 H CB 1.551 31.306 29.762 -0.012 0.000 1.425 155 H HN 0.642 nan 8.280 nan 0.000 0.471 156 E N 2.235 122.514 120.200 0.131 0.000 2.024 156 E HA -0.050 4.300 4.350 -0.000 0.000 0.190 156 E C 0.193 176.820 176.600 0.045 0.000 0.974 156 E CA 1.147 57.595 56.400 0.080 0.000 0.810 156 E CB 0.319 30.046 29.700 0.045 0.000 0.775 156 E HN 0.782 nan 8.360 nan 0.000 0.453 157 D N -1.856 118.565 120.400 0.035 0.000 2.846 157 D HA 0.176 4.816 4.640 -0.000 0.000 0.273 157 D C 0.398 176.705 176.300 0.012 0.000 1.145 157 D CA -0.586 53.420 54.000 0.009 0.000 1.091 157 D CB 0.044 40.835 40.800 -0.015 0.000 1.364 157 D HN -0.250 nan 8.370 nan 0.000 0.613 158 E N -1.269 118.922 120.200 -0.014 0.000 2.482 158 E HA -0.024 4.326 4.350 -0.000 0.000 0.196 158 E C 1.060 177.654 176.600 -0.010 0.000 1.047 158 E CA 0.785 57.167 56.400 -0.030 0.000 0.869 158 E CB 0.139 29.815 29.700 -0.040 0.000 0.836 158 E HN 0.331 nan 8.360 nan 0.000 0.520 159 Q N -1.177 118.624 119.800 0.002 0.000 2.280 159 Q HA 0.131 4.471 4.340 -0.000 0.000 0.244 159 Q C -0.174 175.823 176.000 -0.005 0.000 0.847 159 Q CA 0.342 56.147 55.803 0.003 0.000 0.945 159 Q CB 1.604 30.348 28.738 0.011 0.000 1.115 159 Q HN 0.015 nan 8.270 nan 0.000 0.513 160 T N 0.952 115.504 114.554 -0.003 0.000 2.888 160 T HA 0.615 4.965 4.350 -0.000 0.000 0.284 160 T C -0.674 174.048 174.700 0.035 0.000 1.017 160 T CA -0.439 61.651 62.100 -0.018 0.000 1.022 160 T CB 1.518 70.346 68.868 -0.067 0.000 1.013 160 T HN -0.008 nan 8.240 nan 0.000 0.465 161 L N 1.756 122.981 121.223 0.004 0.000 2.365 161 L HA 0.512 4.852 4.340 -0.000 0.000 0.273 161 L C 0.136 176.987 176.870 -0.032 0.000 1.000 161 L CA -0.847 53.968 54.840 -0.040 0.000 0.819 161 L CB 2.129 44.122 42.059 -0.110 0.000 1.284 161 L HN 0.624 nan 8.230 nan 0.000 0.418 162 E N 2.109 122.269 120.200 -0.067 0.000 2.167 162 E HA 0.418 4.768 4.350 -0.000 0.000 0.284 162 E C -1.470 174.989 176.600 -0.235 0.000 1.016 162 E CA -0.487 55.788 56.400 -0.209 0.000 0.817 162 E CB 1.060 30.695 29.700 -0.108 0.000 1.080 162 E HN 0.597 nan 8.360 nan 0.000 0.397 163 C N 2.791 121.920 119.300 -0.285 0.000 2.779 163 C HA 0.569 5.029 4.460 -0.000 0.000 0.314 163 C C -0.205 174.692 174.990 -0.155 0.000 1.231 163 C CA -0.727 58.184 59.018 -0.180 0.000 1.652 163 C CB 1.814 29.485 27.740 -0.114 0.000 2.198 163 C HN 0.686 nan 8.230 nan 0.000 0.483 164 T N 1.365 115.865 114.554 -0.089 0.000 2.797 164 T HA 0.434 4.784 4.350 -0.000 0.000 0.279 164 T C -0.327 174.375 174.700 0.004 0.000 0.991 164 T CA -0.275 61.794 62.100 -0.052 0.000 0.979 164 T CB 1.219 70.062 68.868 -0.040 0.000 0.943 164 T HN 0.446 nan 8.240 nan 0.000 0.444 165 V N 4.414 124.338 119.914 0.017 0.000 2.387 165 V HA 0.125 4.245 4.120 -0.000 0.000 0.260 165 V C 1.877 178.000 176.094 0.048 0.000 1.054 165 V CA -0.046 62.284 62.300 0.050 0.000 0.967 165 V CB 0.206 32.056 31.823 0.045 0.000 1.036 165 V HN 1.181 nan 8.190 nan 0.000 0.481 166 T N 0.835 115.432 114.554 0.073 0.000 3.055 166 T HA 0.005 4.355 4.350 -0.000 0.000 0.265 166 T C 0.623 175.346 174.700 0.039 0.000 1.111 166 T CA 0.470 62.612 62.100 0.069 0.000 1.118 166 T CB -0.219 68.722 68.868 0.122 0.000 0.909 166 T HN 0.738 nan 8.240 nan 0.000 0.501 167 N N -0.077 118.643 118.700 0.034 0.000 2.367 167 N HA 0.158 4.898 4.740 -0.000 0.000 0.278 167 N C -1.812 173.720 175.510 0.036 0.000 1.117 167 N CA -0.639 52.421 53.050 0.017 0.000 0.867 167 N CB 1.688 40.166 38.487 -0.015 0.000 1.649 167 N HN -0.023 nan 8.380 nan 0.000 0.479 168 S N 0.935 116.653 115.700 0.031 0.000 2.533 168 S HA 0.221 4.691 4.470 -0.000 0.000 0.282 168 S C -0.607 174.055 174.600 0.103 0.000 1.304 168 S CA 0.221 58.447 58.200 0.042 0.000 1.063 168 S CB -0.422 62.789 63.200 0.020 0.000 0.881 168 S HN 0.747 nan 8.310 nan 0.000 0.493 169 H N 0.701 119.743 119.070 -0.045 0.000 3.139 169 H HA 0.280 4.836 4.556 -0.000 0.000 0.325 169 H C -1.234 174.044 175.328 -0.083 0.000 1.146 169 H CA -0.321 55.693 56.048 -0.057 0.000 1.351 169 H CB 0.597 30.328 29.762 -0.051 0.000 2.005 169 H HN 0.490 nan 8.280 nan 0.000 0.517 170 T N 6.239 120.419 114.554 -0.624 0.000 2.767 170 T HA 0.503 4.853 4.350 -0.000 0.000 0.288 170 T C 0.227 174.504 174.700 -0.705 0.000 0.963 170 T CA -0.521 61.261 62.100 -0.530 0.000 1.019 170 T CB -0.066 68.607 68.868 -0.324 0.000 0.923 170 T HN 0.491 nan 8.240 nan 0.000 0.468 171 I N 0.523 120.782 120.570 -0.518 0.000 2.509 171 I HA 0.759 4.929 4.170 -0.000 0.000 0.293 171 I C 0.356 176.282 176.117 -0.319 0.000 1.020 171 I CA -0.909 60.166 61.300 -0.374 0.000 1.088 171 I CB 2.075 39.912 38.000 -0.270 0.000 1.267 171 I HN 0.602 nan 8.210 nan 0.000 0.430 172 S N 3.049 118.686 115.700 -0.105 0.000 2.647 172 S HA 0.401 4.871 4.470 -0.000 0.000 0.284 172 S C -0.073 174.670 174.600 0.239 0.000 1.134 172 S CA -0.664 57.548 58.200 0.021 0.000 1.027 172 S CB 0.664 63.874 63.200 0.017 0.000 1.180 172 S HN 0.677 nan 8.310 nan 0.000 0.521 173 D N 0.730 121.271 120.400 0.235 0.000 2.390 173 D HA 0.137 4.777 4.640 -0.000 0.000 0.236 173 D C 0.098 176.475 176.300 0.128 0.000 1.189 173 D CA 0.411 54.529 54.000 0.197 0.000 0.887 173 D CB -0.125 40.742 40.800 0.112 0.000 1.198 173 D HN 0.531 nan 8.370 nan 0.000 0.444 174 R N 0.738 121.281 120.500 0.073 0.000 2.629 174 R HA -0.257 4.083 4.340 -0.000 0.000 0.225 174 R C -0.071 176.276 176.300 0.079 0.000 0.777 174 R CA 0.632 56.769 56.100 0.063 0.000 0.528 174 R CB -1.245 29.086 30.300 0.053 0.000 1.182 174 R HN 0.202 nan 8.270 nan 0.000 0.520 175 R N 0.087 120.646 120.500 0.099 0.000 2.486 175 R HA 0.324 4.664 4.340 -0.000 0.000 0.286 175 R C 0.861 177.212 176.300 0.084 0.000 0.999 175 R CA -0.178 55.979 56.100 0.096 0.000 0.993 175 R CB 1.273 31.639 30.300 0.110 0.000 1.084 175 R HN 0.339 nan 8.270 nan 0.000 0.487 176 G N 0.678 109.523 108.800 0.075 0.000 2.491 176 G HA2 0.322 4.282 3.960 -0.000 0.000 0.242 176 G HA3 0.322 4.282 3.960 -0.000 0.000 0.242 176 G C -0.436 174.506 174.900 0.070 0.000 1.266 176 G CA -0.355 44.777 45.100 0.053 0.000 0.844 176 G HN 0.388 nan 8.290 nan 0.000 0.571 177 V N 0.918 120.856 119.914 0.041 0.000 2.769 177 V HA 0.723 4.843 4.120 -0.000 0.000 0.312 177 V C -0.838 175.265 176.094 0.015 0.000 1.061 177 V CA -1.336 61.004 62.300 0.066 0.000 0.931 177 V CB 2.134 34.006 31.823 0.082 0.000 1.010 177 V HN 0.735 nan 8.190 nan 0.000 0.433 178 N N 4.243 122.972 118.700 0.049 0.000 2.238 178 N HA 0.571 5.311 4.740 -0.000 0.000 0.302 178 N C -1.694 173.754 175.510 -0.103 0.000 1.072 178 N CA -0.402 52.638 53.050 -0.018 0.000 0.792 178 N CB 2.270 40.792 38.487 0.060 0.000 1.425 178 N HN 0.531 nan 8.380 nan 0.000 0.478 179 L N 3.377 124.529 121.223 -0.118 0.000 2.435 179 L HA 0.369 4.709 4.340 -0.000 0.000 0.253 179 L C -1.596 175.202 176.870 -0.119 0.000 1.087 179 L CA -1.732 53.037 54.840 -0.118 0.000 0.950 179 L CB 1.058 43.089 42.059 -0.047 0.000 1.304 179 L HN 0.322 nan 8.230 nan 0.000 0.453 180 P HA -0.208 nan 4.420 nan 0.000 0.219 180 P C 1.075 178.165 177.300 -0.349 0.000 1.159 180 P CA 1.663 64.585 63.100 -0.297 0.000 0.944 180 P CB 0.324 31.762 31.700 -0.436 0.000 0.792 181 G N -2.714 105.941 108.800 -0.242 0.000 3.702 181 G HA2 0.257 4.217 3.960 -0.000 0.000 0.288 181 G HA3 0.257 4.217 3.960 -0.000 0.000 0.288 181 G C -0.534 174.331 174.900 -0.058 0.000 1.193 181 G CA -0.029 44.912 45.100 -0.266 0.000 0.952 181 G HN 0.274 nan 8.290 nan 0.000 0.544 182 C N 0.575 119.924 119.300 0.081 0.000 2.396 182 C HA 0.362 4.822 4.460 -0.000 0.000 0.321 182 C C -0.678 174.433 174.990 0.202 0.000 1.233 182 C CA -1.272 57.832 59.018 0.144 0.000 1.440 182 C CB 1.285 29.072 27.740 0.078 0.000 2.110 182 C HN 0.479 nan 8.230 nan 0.000 0.473 183 D N 2.070 122.552 120.400 0.136 0.000 2.338 183 D HA 0.298 4.938 4.640 -0.000 0.000 0.255 183 D C -0.172 176.151 176.300 0.038 0.000 1.237 183 D CA 0.211 54.240 54.000 0.047 0.000 0.883 183 D CB 0.676 41.501 40.800 0.043 0.000 1.087 183 D HN 0.254 nan 8.370 nan 0.000 0.485 184 V N 2.999 122.894 119.914 -0.032 0.000 2.406 184 V HA 0.105 4.225 4.120 -0.000 0.000 0.272 184 V C 0.608 176.689 176.094 -0.022 0.000 1.043 184 V CA -0.581 61.675 62.300 -0.073 0.000 0.915 184 V CB 1.286 32.948 31.823 -0.269 0.000 0.988 184 V HN 0.572 nan 8.190 nan 0.000 0.466 185 D N 3.531 123.989 120.400 0.098 0.000 2.325 185 D HA 0.103 4.743 4.640 -0.000 0.000 0.234 185 D C 0.406 176.761 176.300 0.091 0.000 1.122 185 D CA -0.199 53.856 54.000 0.092 0.000 0.850 185 D CB -0.059 40.809 40.800 0.112 0.000 0.921 185 D HN 0.416 nan 8.370 nan 0.000 0.513 186 L N 1.157 122.401 121.223 0.035 0.000 2.499 186 L HA 0.167 4.507 4.340 -0.000 0.000 0.281 186 L C -1.442 175.442 176.870 0.023 0.000 1.234 186 L CA -1.419 53.436 54.840 0.025 0.000 0.839 186 L CB 0.098 42.096 42.059 -0.101 0.000 1.104 186 L HN 0.083 nan 8.230 nan 0.000 0.500 187 P HA 0.013 nan 4.420 nan 0.000 0.269 187 P C -0.174 177.144 177.300 0.031 0.000 1.209 187 P CA -0.211 62.909 63.100 0.034 0.000 0.776 187 P CB 1.098 32.821 31.700 0.039 0.000 0.876 188 A N 3.534 126.374 122.820 0.035 0.000 1.841 188 A HA -0.054 4.266 4.320 -0.000 0.000 0.214 188 A C 1.117 178.733 177.584 0.053 0.000 1.195 188 A CA 1.416 53.479 52.037 0.044 0.000 0.611 188 A CB -0.862 18.160 19.000 0.036 0.000 0.835 188 A HN 0.473 nan 8.150 nan 0.000 0.443 189 V N 1.708 121.648 119.914 0.044 0.000 2.333 189 V HA 0.487 4.607 4.120 -0.000 0.000 0.274 189 V C 0.549 176.671 176.094 0.046 0.000 1.028 189 V CA -0.203 62.125 62.300 0.046 0.000 0.851 189 V CB 0.565 32.410 31.823 0.037 0.000 1.000 189 V HN 0.718 nan 8.190 nan 0.000 0.456 190 S N 6.255 121.987 115.700 0.052 0.000 2.625 190 S HA 0.523 4.993 4.470 -0.000 0.000 0.258 190 S C 1.551 176.181 174.600 0.049 0.000 1.256 190 S CA 0.144 58.373 58.200 0.048 0.000 0.983 190 S CB 1.193 64.423 63.200 0.050 0.000 1.032 190 S HN 1.413 nan 8.310 nan 0.000 0.572 191 A N 0.606 123.454 122.820 0.046 0.000 1.898 191 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 191 A C 2.217 179.834 177.584 0.054 0.000 1.181 191 A CA 1.722 53.786 52.037 0.045 0.000 0.620 191 A CB -0.985 18.038 19.000 0.038 0.000 0.819 191 A HN 0.898 nan 8.150 nan 0.000 0.442 192 K N -0.571 119.863 120.400 0.057 0.000 2.097 192 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 192 K C 1.279 177.942 176.600 0.105 0.000 1.050 192 K CA 1.525 57.855 56.287 0.073 0.000 0.938 192 K CB -0.195 32.345 32.500 0.067 0.000 0.718 192 K HN 0.349 nan 8.250 nan 0.000 0.442 193 D N 0.428 120.881 120.400 0.090 0.000 2.104 193 D HA -0.186 4.454 4.640 -0.000 0.000 0.194 193 D C 1.929 178.273 176.300 0.074 0.000 0.994 193 D CA 1.075 55.125 54.000 0.083 0.000 0.830 193 D CB -0.158 40.681 40.800 0.066 0.000 0.959 193 D HN 0.223 nan 8.370 nan 0.000 0.452 194 R N 0.499 121.039 120.500 0.068 0.000 2.120 194 R HA -0.092 4.248 4.340 -0.000 0.000 0.234 194 R C 1.991 178.344 176.300 0.089 0.000 1.123 194 R CA 0.754 56.892 56.100 0.063 0.000 0.975 194 R CB -0.027 30.304 30.300 0.053 0.000 0.866 194 R HN 0.052 nan 8.270 nan 0.000 0.446 195 V N 0.996 120.980 119.914 0.117 0.000 2.323 195 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 195 V C 1.566 177.824 176.094 0.274 0.000 1.041 195 V CA 1.910 64.312 62.300 0.172 0.000 1.025 195 V CB -0.390 31.518 31.823 0.142 0.000 0.656 195 V HN 0.311 nan 8.190 nan 0.000 0.451 196 D N 0.283 120.850 120.400 0.279 0.000 2.144 196 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 196 D C 2.137 178.494 176.300 0.095 0.000 0.984 196 D CA 1.127 55.313 54.000 0.310 0.000 0.834 196 D CB -0.239 40.726 40.800 0.275 0.000 0.955 196 D HN 0.320 nan 8.370 nan 0.000 0.465 197 L N 0.395 121.640 121.223 0.037 0.000 2.093 197 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 197 L C 2.453 179.323 176.870 0.000 0.000 1.085 197 L CA 1.011 55.834 54.840 -0.027 0.000 0.755 197 L CB -0.341 41.708 42.059 -0.017 0.000 0.904 197 L HN 0.025 nan 8.230 nan 0.000 0.435 198 Q N -0.880 118.959 119.800 0.066 0.000 2.119 198 Q HA -0.215 4.125 4.340 -0.000 0.000 0.201 198 Q C 2.117 178.165 176.000 0.079 0.000 0.972 198 Q CA 1.563 57.407 55.803 0.069 0.000 0.847 198 Q CB -0.120 28.680 28.738 0.103 0.000 0.903 198 Q HN 0.416 nan 8.270 nan 0.000 0.433 199 F N 0.639 120.556 119.950 -0.054 0.000 2.146 199 F HA -0.025 4.502 4.527 -0.000 0.000 0.298 199 F C 2.013 177.729 175.800 -0.140 0.000 1.096 199 F CA 1.661 59.584 58.000 -0.130 0.000 1.275 199 F CB -0.647 38.128 39.000 -0.375 0.000 1.008 199 F HN -0.015 nan 8.300 nan 0.000 0.480 200 G N 0.186 108.863 108.800 -0.206 0.000 2.440 200 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 200 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 200 G C 1.720 176.456 174.900 -0.274 0.000 1.154 200 G CA 1.307 46.211 45.100 -0.327 0.000 0.767 200 G HN 0.354 nan 8.290 nan 0.000 0.552 201 V N 0.705 120.514 119.914 -0.176 0.000 2.358 201 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 201 V C 2.634 178.639 176.094 -0.147 0.000 1.047 201 V CA 2.177 64.398 62.300 -0.132 0.000 1.035 201 V CB -0.532 31.246 31.823 -0.074 0.000 0.658 201 V HN 0.465 nan 8.190 nan 0.000 0.452 202 E N -0.279 119.824 120.200 -0.163 0.000 2.153 202 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 202 E C 2.160 178.629 176.600 -0.218 0.000 0.988 202 E CA 0.928 57.238 56.400 -0.151 0.000 0.811 202 E CB -0.087 29.553 29.700 -0.100 0.000 0.746 202 E HN 0.510 nan 8.360 nan 0.000 0.466 203 Q N -0.680 118.898 119.800 -0.370 0.000 2.425 203 Q HA 0.073 4.413 4.340 -0.000 0.000 0.204 203 Q C 0.900 176.755 176.000 -0.242 0.000 0.933 203 Q CA 0.731 56.316 55.803 -0.363 0.000 0.939 203 Q CB 0.978 29.349 28.738 -0.612 0.000 1.044 203 Q HN 0.376 nan 8.270 nan 0.000 0.513 204 G N 1.568 110.244 108.800 -0.207 0.000 2.225 204 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.264 204 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.264 204 G C 0.393 175.202 174.900 -0.151 0.000 1.060 204 G CA 0.329 45.337 45.100 -0.153 0.000 0.833 204 G HN 0.334 nan 8.290 nan 0.000 0.498 205 V N -3.007 116.799 119.914 -0.181 0.000 3.139 205 V HA 0.407 4.527 4.120 -0.000 0.000 0.307 205 V C 1.192 177.202 176.094 -0.139 0.000 1.095 205 V CA 0.673 62.870 62.300 -0.172 0.000 1.160 205 V CB 1.001 32.695 31.823 -0.215 0.000 1.003 205 V HN 0.179 nan 8.190 nan 0.000 0.489 206 D N 2.126 122.448 120.400 -0.129 0.000 2.271 206 D HA 0.157 4.797 4.640 -0.000 0.000 0.206 206 D C 0.691 176.941 176.300 -0.084 0.000 0.967 206 D CA 1.440 55.383 54.000 -0.095 0.000 0.867 206 D CB 0.411 41.165 40.800 -0.076 0.000 0.960 206 D HN 0.812 nan 8.370 nan 0.000 0.509 207 M N -0.705 118.820 119.600 -0.125 0.000 2.682 207 M HA 0.416 4.896 4.480 -0.000 0.000 0.272 207 M C -1.949 174.245 176.300 -0.177 0.000 1.232 207 M CA -0.885 54.360 55.300 -0.092 0.000 0.849 207 M CB 2.710 35.311 32.600 0.002 0.000 1.695 207 M HN -0.404 nan 8.290 nan 0.000 0.481 208 I N 2.258 122.786 120.570 -0.071 0.000 2.433 208 I HA 0.458 4.628 4.170 -0.000 0.000 0.292 208 I C -1.314 174.907 176.117 0.173 0.000 1.001 208 I CA -0.508 60.747 61.300 -0.075 0.000 1.119 208 I CB 1.565 39.536 38.000 -0.049 0.000 1.289 208 I HN 0.589 nan 8.210 nan 0.000 0.438 209 F N 4.493 124.399 119.950 -0.072 0.000 2.309 209 F HA 0.437 4.964 4.527 -0.000 0.000 0.366 209 F C 0.899 176.659 175.800 -0.067 0.000 1.104 209 F CA -1.558 56.406 58.000 -0.061 0.000 1.179 209 F CB 0.485 39.454 39.000 -0.052 0.000 1.437 209 F HN 0.459 nan 8.300 nan 0.000 0.528 210 A N 2.486 125.375 122.820 0.115 0.000 2.438 210 A HA 0.391 4.711 4.320 -0.000 0.000 0.280 210 A C 0.681 178.265 177.584 -0.000 0.000 1.160 210 A CA -0.074 51.990 52.037 0.045 0.000 0.821 210 A CB -0.139 18.881 19.000 0.032 0.000 1.101 210 A HN 0.529 nan 8.150 nan 0.000 0.515 211 S N 1.623 117.319 115.700 -0.005 0.000 2.564 211 S HA 0.407 4.877 4.470 -0.000 0.000 0.278 211 S C -0.050 174.550 174.600 0.001 0.000 1.333 211 S CA -0.054 58.073 58.200 -0.121 0.000 1.048 211 S CB -0.316 62.840 63.200 -0.073 0.000 0.900 211 S HN 0.746 nan 8.310 nan 0.000 0.505 212 F N 0.205 120.156 119.950 0.002 0.000 3.004 212 F HA -0.165 4.362 4.527 -0.000 0.000 0.264 212 F C 0.134 175.919 175.800 -0.025 0.000 0.979 212 F CA -0.195 57.795 58.000 -0.016 0.000 0.896 212 F CB -1.617 37.370 39.000 -0.021 0.000 0.813 212 F HN 0.370 nan 8.300 nan 0.000 0.804 213 I N 1.483 122.092 120.570 0.065 0.000 2.452 213 I HA 0.096 4.266 4.170 -0.000 0.000 0.287 213 I C 1.355 177.486 176.117 0.023 0.000 1.079 213 I CA 0.305 61.628 61.300 0.038 0.000 1.387 213 I CB 1.087 39.091 38.000 0.006 0.000 1.404 213 I HN 0.390 nan 8.210 nan 0.000 0.522 214 R N 3.168 123.676 120.500 0.013 0.000 2.446 214 R HA 0.212 4.552 4.340 -0.000 0.000 0.254 214 R C 0.338 176.622 176.300 -0.026 0.000 0.918 214 R CA -0.058 56.030 56.100 -0.021 0.000 1.069 214 R CB 0.778 31.053 30.300 -0.041 0.000 1.194 214 R HN 0.587 nan 8.270 nan 0.000 0.534 215 S N -0.812 114.882 115.700 -0.011 0.000 2.550 215 S HA 0.511 4.981 4.470 -0.000 0.000 0.270 215 S C 0.265 174.863 174.600 -0.004 0.000 1.145 215 S CA -0.208 57.986 58.200 -0.010 0.000 0.852 215 S CB 1.840 65.036 63.200 -0.007 0.000 1.119 215 S HN 0.099 nan 8.310 nan 0.000 0.465 216 A N 2.311 125.127 122.820 -0.005 0.000 1.940 216 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 216 A C 1.778 179.362 177.584 0.001 0.000 1.176 216 A CA 1.973 54.008 52.037 -0.003 0.000 0.631 216 A CB -0.941 18.056 19.000 -0.005 0.000 0.814 216 A HN 0.933 nan 8.150 nan 0.000 0.446 217 E N -0.417 119.784 120.200 0.002 0.000 2.085 217 E HA -0.250 4.100 4.350 -0.000 0.000 0.194 217 E C 2.264 178.869 176.600 0.008 0.000 0.994 217 E CA 1.464 57.867 56.400 0.005 0.000 0.801 217 E CB -0.161 29.543 29.700 0.006 0.000 0.743 217 E HN 0.743 nan 8.360 nan 0.000 0.453 218 Q N -0.092 119.714 119.800 0.010 0.000 2.181 218 Q HA -0.160 4.179 4.340 -0.000 0.000 0.205 218 Q C 2.318 178.327 176.000 0.014 0.000 0.980 218 Q CA 1.338 57.150 55.803 0.015 0.000 0.862 218 Q CB -0.013 28.736 28.738 0.018 0.000 0.905 218 Q HN 0.227 nan 8.270 nan 0.000 0.429 219 V N 0.495 120.415 119.914 0.010 0.000 2.407 219 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 219 V C 2.295 178.394 176.094 0.008 0.000 1.055 219 V CA 1.907 64.212 62.300 0.008 0.000 1.049 219 V CB -1.193 30.633 31.823 0.004 0.000 0.662 219 V HN 0.492 nan 8.190 nan 0.000 0.455 220 G N -0.172 108.632 108.800 0.007 0.000 2.432 220 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 220 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 220 G C 1.204 176.109 174.900 0.009 0.000 1.135 220 G CA 1.001 46.105 45.100 0.007 0.000 0.767 220 G HN 0.508 nan 8.290 nan 0.000 0.550 221 D N 0.204 120.611 120.400 0.012 0.000 2.178 221 D HA -0.066 4.574 4.640 -0.000 0.000 0.202 221 D C 2.730 179.039 176.300 0.014 0.000 0.974 221 D CA 0.536 54.544 54.000 0.015 0.000 0.841 221 D CB -0.243 40.569 40.800 0.019 0.000 0.953 221 D HN 0.238 nan 8.370 nan 0.000 0.478 222 V N 0.672 120.594 119.914 0.013 0.000 2.427 222 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 222 V C 2.492 178.589 176.094 0.004 0.000 1.051 222 V CA 1.282 63.588 62.300 0.010 0.000 1.048 222 V CB -0.333 31.497 31.823 0.011 0.000 0.666 222 V HN 0.065 nan 8.190 nan 0.000 0.456 223 R N 0.207 120.710 120.500 0.004 0.000 2.070 223 R HA -0.144 4.196 4.340 -0.000 0.000 0.233 223 R C 2.463 178.764 176.300 0.002 0.000 1.137 223 R CA 1.635 57.735 56.100 0.001 0.000 0.945 223 R CB -0.263 30.038 30.300 0.002 0.000 0.845 223 R HN 0.481 nan 8.270 nan 0.000 0.430 224 K N -0.117 120.286 120.400 0.005 0.000 2.074 224 K HA -0.166 4.154 4.320 -0.000 0.000 0.209 224 K C 2.068 178.673 176.600 0.008 0.000 1.048 224 K CA 1.582 57.873 56.287 0.007 0.000 0.926 224 K CB -0.214 32.292 32.500 0.010 0.000 0.713 224 K HN 0.184 nan 8.250 nan 0.000 0.444 225 A N 1.218 124.044 122.820 0.010 0.000 1.972 225 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 225 A C 2.061 179.648 177.584 0.006 0.000 1.169 225 A CA 1.162 53.206 52.037 0.012 0.000 0.635 225 A CB -0.461 18.548 19.000 0.015 0.000 0.810 225 A HN 0.169 nan 8.150 nan 0.000 0.446 226 L N -1.418 119.803 121.223 -0.003 0.000 2.240 226 L HA 0.190 4.530 4.340 -0.000 0.000 0.211 226 L C 1.568 178.432 176.870 -0.010 0.000 1.106 226 L CA 0.442 55.273 54.840 -0.014 0.000 0.793 226 L CB -0.895 41.151 42.059 -0.023 0.000 0.927 226 L HN 0.638 nan 8.230 nan 0.000 0.446 227 G N 0.297 109.095 108.800 -0.003 0.000 2.750 227 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.228 227 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.228 227 G C -1.878 173.019 174.900 -0.005 0.000 1.367 227 G CA -0.160 44.939 45.100 -0.001 0.000 0.871 227 G HN 0.118 nan 8.290 nan 0.000 0.560 228 P HA -0.008 nan 4.420 nan 0.000 0.221 228 P C 1.277 178.572 177.300 -0.008 0.000 1.150 228 P CA 1.479 64.576 63.100 -0.004 0.000 0.800 228 P CB 0.025 31.724 31.700 -0.001 0.000 0.787 229 K N -0.411 119.982 120.400 -0.011 0.000 2.486 229 K HA 0.100 4.420 4.320 -0.000 0.000 0.194 229 K C 1.609 178.193 176.600 -0.026 0.000 1.033 229 K CA 0.838 57.114 56.287 -0.017 0.000 1.004 229 K CB -0.176 32.314 32.500 -0.018 0.000 0.798 229 K HN 0.162 nan 8.250 nan 0.000 0.495 230 G N 0.573 109.358 108.800 -0.025 0.000 4.044 230 G HA2 0.049 4.009 3.960 -0.000 0.000 0.297 230 G HA3 0.049 4.009 3.960 -0.000 0.000 0.297 230 G C 0.730 175.615 174.900 -0.026 0.000 1.101 230 G CA -0.424 44.656 45.100 -0.034 0.000 0.884 230 G HN 0.075 nan 8.290 nan 0.000 0.538 231 R N 0.245 120.734 120.500 -0.018 0.000 2.120 231 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 231 R C 1.007 177.300 176.300 -0.012 0.000 1.123 231 R CA 1.293 57.386 56.100 -0.012 0.000 0.975 231 R CB 0.149 30.444 30.300 -0.007 0.000 0.866 231 R HN 0.138 nan 8.270 nan 0.000 0.446 232 D N 0.191 120.581 120.400 -0.016 0.000 2.340 232 D HA 0.070 4.710 4.640 -0.000 0.000 0.220 232 D C 0.412 176.699 176.300 -0.021 0.000 1.039 232 D CA 0.436 54.427 54.000 -0.015 0.000 0.866 232 D CB 0.216 41.007 40.800 -0.015 0.000 0.913 232 D HN 0.184 nan 8.370 nan 0.000 0.523 233 I N 1.354 121.907 120.570 -0.029 0.000 2.474 233 I HA 0.061 4.231 4.170 -0.000 0.000 0.287 233 I C 0.817 176.922 176.117 -0.020 0.000 1.048 233 I CA -0.243 61.035 61.300 -0.037 0.000 1.383 233 I CB 0.800 38.766 38.000 -0.056 0.000 1.412 233 I HN -0.339 nan 8.210 nan 0.000 0.531 234 M N 6.528 126.121 119.600 -0.011 0.000 2.250 234 M HA 0.374 4.854 4.480 -0.000 0.000 0.344 234 M C -0.452 175.862 176.300 0.024 0.000 1.150 234 M CA 0.021 55.328 55.300 0.011 0.000 1.147 234 M CB 0.970 33.587 32.600 0.029 0.000 1.498 234 M HN 0.393 nan 8.290 nan 0.000 0.461 235 I N 4.231 124.818 120.570 0.028 0.000 2.359 235 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 235 I C -0.643 175.504 176.117 0.050 0.000 1.018 235 I CA -0.588 60.735 61.300 0.038 0.000 1.173 235 I CB 0.870 38.881 38.000 0.018 0.000 1.326 235 I HN 0.462 nan 8.210 nan 0.000 0.462 236 I N 5.681 126.311 120.570 0.099 0.000 2.297 236 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 236 I C 0.147 176.268 176.117 0.007 0.000 1.033 236 I CA -0.448 60.882 61.300 0.049 0.000 1.253 236 I CB 0.919 38.954 38.000 0.059 0.000 1.396 236 I HN 0.523 nan 8.210 nan 0.000 0.476 237 C N 6.675 125.958 119.300 -0.029 0.000 2.482 237 C HA 0.207 4.667 4.460 -0.000 0.000 0.378 237 C C 1.010 175.948 174.990 -0.086 0.000 1.284 237 C CA -0.900 58.094 59.018 -0.040 0.000 1.826 237 C CB -0.673 27.050 27.740 -0.028 0.000 2.473 237 C HN 0.584 nan 8.230 nan 0.000 0.562 238 K N 3.728 124.067 120.400 -0.102 0.000 2.316 238 K HA 0.319 4.639 4.320 -0.000 0.000 0.289 238 K C -0.238 176.282 176.600 -0.134 0.000 1.070 238 K CA -0.078 56.117 56.287 -0.154 0.000 0.928 238 K CB 0.388 32.767 32.500 -0.202 0.000 1.039 238 K HN 0.516 nan 8.250 nan 0.000 0.480 239 I N 4.166 124.671 120.570 -0.108 0.000 2.291 239 I HA 0.042 4.212 4.170 -0.000 0.000 0.292 239 I C 0.723 176.800 176.117 -0.068 0.000 1.064 239 I CA 0.346 61.605 61.300 -0.068 0.000 1.269 239 I CB 0.559 38.531 38.000 -0.046 0.000 1.418 239 I HN 0.722 nan 8.210 nan 0.000 0.485 240 E N 4.550 124.722 120.200 -0.048 0.000 2.601 240 E HA 0.098 4.448 4.350 -0.000 0.000 0.219 240 E C -0.344 176.323 176.600 0.112 0.000 0.964 240 E CA -0.153 56.241 56.400 -0.010 0.000 1.050 240 E CB 0.566 30.163 29.700 -0.171 0.000 1.068 240 E HN 0.793 nan 8.360 nan 0.000 0.496 241 N N -1.396 117.361 118.700 0.094 0.000 3.039 241 N HA 0.034 4.774 4.740 -0.000 0.000 0.257 241 N C 0.505 176.061 175.510 0.077 0.000 1.497 241 N CA -0.728 52.392 53.050 0.115 0.000 0.861 241 N CB 0.195 38.747 38.487 0.108 0.000 1.479 241 N HN -0.033 nan 8.380 nan 0.000 0.547 242 H N -1.985 117.100 119.070 0.024 0.000 2.422 242 H HA -0.035 4.521 4.556 -0.000 0.000 0.298 242 H C 1.039 176.374 175.328 0.012 0.000 1.098 242 H CA 1.519 57.575 56.048 0.014 0.000 1.315 242 H CB -0.063 29.703 29.762 0.007 0.000 1.382 242 H HN 0.599 nan 8.280 nan 0.000 0.523 243 Q N 0.614 120.109 119.800 -0.508 0.000 2.079 243 Q HA -0.052 4.288 4.340 -0.000 0.000 0.200 243 Q C 2.823 178.749 176.000 -0.123 0.000 0.974 243 Q CA 1.091 56.702 55.803 -0.320 0.000 0.840 243 Q CB -0.195 28.341 28.738 -0.337 0.000 0.898 243 Q HN 0.710 nan 8.270 nan 0.000 0.430 244 G N 0.393 109.141 108.800 -0.086 0.000 2.422 244 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 244 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 244 G C 1.509 176.395 174.900 -0.023 0.000 1.146 244 G CA 0.890 45.967 45.100 -0.038 0.000 0.769 244 G HN 0.203 nan 8.290 nan 0.000 0.547 245 V N 0.500 120.408 119.914 -0.010 0.000 2.358 245 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 245 V C 2.730 178.828 176.094 0.006 0.000 1.047 245 V CA 2.162 64.466 62.300 0.007 0.000 1.035 245 V CB -0.261 31.582 31.823 0.032 0.000 0.658 245 V HN 0.447 nan 8.190 nan 0.000 0.452 246 Q N 1.174 120.977 119.800 0.006 0.000 2.079 246 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 246 Q C 1.576 177.574 176.000 -0.003 0.000 0.974 246 Q CA 1.815 57.624 55.803 0.010 0.000 0.840 246 Q CB -0.342 28.408 28.738 0.019 0.000 0.898 246 Q HN 0.618 nan 8.270 nan 0.000 0.430 247 N N 0.231 118.921 118.700 -0.016 0.000 2.322 247 N HA 0.017 4.757 4.740 -0.000 0.000 0.216 247 N C 0.897 176.398 175.510 -0.015 0.000 1.144 247 N CA 0.053 53.094 53.050 -0.015 0.000 0.830 247 N CB 0.144 38.618 38.487 -0.021 0.000 1.034 247 N HN 0.261 nan 8.380 nan 0.000 0.484 248 I N 1.607 122.169 120.570 -0.013 0.000 2.194 248 I HA -0.287 3.883 4.170 -0.000 0.000 0.246 248 I C 1.387 177.495 176.117 -0.014 0.000 1.093 248 I CA 1.664 62.955 61.300 -0.014 0.000 1.355 248 I CB -0.020 37.972 38.000 -0.012 0.000 1.046 248 I HN 0.020 nan 8.210 nan 0.000 0.413 249 D N -0.089 120.303 120.400 -0.013 0.000 2.104 249 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 249 D C 2.449 178.740 176.300 -0.014 0.000 0.994 249 D CA 1.936 55.927 54.000 -0.015 0.000 0.830 249 D CB -0.433 40.358 40.800 -0.015 0.000 0.959 249 D HN 0.535 nan 8.370 nan 0.000 0.452 250 S N 0.152 115.844 115.700 -0.013 0.000 2.406 250 S HA -0.037 4.433 4.470 -0.000 0.000 0.228 250 S C 2.291 176.885 174.600 -0.010 0.000 1.020 250 S CA 0.291 58.484 58.200 -0.011 0.000 0.965 250 S CB -0.482 62.712 63.200 -0.010 0.000 0.798 250 S HN 0.231 nan 8.310 nan 0.000 0.488 251 I N 1.486 122.049 120.570 -0.012 0.000 2.202 251 I HA -0.105 4.065 4.170 -0.000 0.000 0.242 251 I C 2.390 178.500 176.117 -0.013 0.000 1.091 251 I CA 1.255 62.548 61.300 -0.012 0.000 1.368 251 I CB -0.400 37.591 38.000 -0.015 0.000 1.058 251 I HN 0.258 nan 8.210 nan 0.000 0.410 252 I N 0.727 121.288 120.570 -0.015 0.000 2.264 252 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 252 I C 2.592 178.702 176.117 -0.012 0.000 1.111 252 I CA 1.372 62.663 61.300 -0.015 0.000 1.382 252 I CB -0.313 37.677 38.000 -0.017 0.000 1.060 252 I HN 0.264 nan 8.210 nan 0.000 0.418 253 E N 1.230 121.423 120.200 -0.011 0.000 2.097 253 E HA -0.255 4.095 4.350 -0.000 0.000 0.196 253 E C 2.047 178.643 176.600 -0.006 0.000 1.000 253 E CA 1.619 58.013 56.400 -0.009 0.000 0.804 253 E CB 0.043 29.737 29.700 -0.010 0.000 0.740 253 E HN 0.348 nan 8.360 nan 0.000 0.454 254 E N 0.459 120.656 120.200 -0.005 0.000 2.060 254 E HA -0.013 4.337 4.350 -0.000 0.000 0.189 254 E C 1.166 177.766 176.600 -0.001 0.000 0.974 254 E CA 0.798 57.197 56.400 -0.002 0.000 0.808 254 E CB -0.558 29.141 29.700 -0.002 0.000 0.768 254 E HN 0.328 nan 8.360 nan 0.000 0.453 255 S N 1.193 116.891 115.700 -0.003 0.000 2.598 255 S HA -0.001 4.469 4.470 -0.000 0.000 0.256 255 S C 0.575 175.175 174.600 0.000 0.000 1.350 255 S CA -0.111 58.089 58.200 -0.001 0.000 0.984 255 S CB 0.648 63.845 63.200 -0.006 0.000 0.930 255 S HN -0.034 nan 8.310 nan 0.000 0.577 256 D N 0.163 120.566 120.400 0.005 0.000 2.398 256 D HA 0.368 5.008 4.640 -0.000 0.000 0.210 256 D C 0.712 177.016 176.300 0.005 0.000 1.094 256 D CA 0.689 54.694 54.000 0.008 0.000 0.839 256 D CB 0.548 41.357 40.800 0.016 0.000 0.963 256 D HN 0.813 nan 8.370 nan 0.000 0.506 257 G N 0.206 109.003 108.800 -0.005 0.000 2.316 257 G HA2 0.332 4.292 3.960 -0.000 0.000 0.296 257 G HA3 0.332 4.292 3.960 -0.000 0.000 0.296 257 G C -1.933 172.942 174.900 -0.042 0.000 1.399 257 G CA -0.706 44.382 45.100 -0.020 0.000 0.833 257 G HN -0.069 nan 8.290 nan 0.000 0.565 258 I N 0.439 120.969 120.570 -0.067 0.000 2.828 258 I HA 0.633 4.803 4.170 -0.000 0.000 0.302 258 I C -0.304 175.728 176.117 -0.141 0.000 1.101 258 I CA -0.843 60.405 61.300 -0.088 0.000 1.031 258 I CB 2.066 40.030 38.000 -0.061 0.000 1.231 258 I HN 0.724 nan 8.210 nan 0.000 0.427 259 M N 5.361 124.858 119.600 -0.170 0.000 2.197 259 M HA 0.457 4.937 4.480 -0.000 0.000 0.301 259 M C -1.663 174.548 176.300 -0.148 0.000 0.987 259 M CA -0.675 54.494 55.300 -0.218 0.000 0.921 259 M CB 1.702 34.093 32.600 -0.349 0.000 1.569 259 M HN 0.247 nan 8.290 nan 0.000 0.431 260 V N 5.028 124.873 119.914 -0.114 0.000 2.356 260 V HA 0.329 4.449 4.120 -0.000 0.000 0.258 260 V C 0.570 176.618 176.094 -0.077 0.000 1.065 260 V CA -0.417 61.837 62.300 -0.077 0.000 0.935 260 V CB 0.339 32.132 31.823 -0.049 0.000 1.061 260 V HN 0.875 nan 8.190 nan 0.000 0.484 261 A N 5.364 128.134 122.820 -0.082 0.000 2.807 261 A HA 0.385 4.705 4.320 -0.000 0.000 0.307 261 A C 1.438 179.002 177.584 -0.034 0.000 1.532 261 A CA -0.415 51.578 52.037 -0.073 0.000 1.215 261 A CB -0.242 18.691 19.000 -0.113 0.000 1.127 261 A HN 0.856 nan 8.150 nan 0.000 0.543 262 R N 1.679 122.166 120.500 -0.021 0.000 2.096 262 R HA -0.160 4.180 4.340 -0.000 0.000 0.240 262 R C 2.346 178.653 176.300 0.012 0.000 1.139 262 R CA 2.189 58.288 56.100 -0.002 0.000 0.952 262 R CB -0.449 29.850 30.300 -0.001 0.000 0.854 262 R HN 0.677 nan 8.270 nan 0.000 0.436 263 G N 0.656 109.464 108.800 0.013 0.000 2.418 263 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 263 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 263 G C 0.904 175.832 174.900 0.046 0.000 1.158 263 G CA 1.146 46.263 45.100 0.028 0.000 0.771 263 G HN 0.293 nan 8.290 nan 0.000 0.545 264 D N 0.413 120.838 120.400 0.043 0.000 2.123 264 D HA -0.030 4.610 4.640 -0.000 0.000 0.200 264 D C 2.608 178.965 176.300 0.094 0.000 0.976 264 D CA 0.450 54.498 54.000 0.080 0.000 0.831 264 D CB 0.010 40.832 40.800 0.036 0.000 0.974 264 D HN 0.278 nan 8.370 nan 0.000 0.469 265 L N 0.969 122.227 121.223 0.059 0.000 2.131 265 L HA -0.066 4.274 4.340 -0.000 0.000 0.210 265 L C 2.567 179.480 176.870 0.072 0.000 1.092 265 L CA 1.081 55.961 54.840 0.066 0.000 0.759 265 L CB -0.438 41.643 42.059 0.038 0.000 0.903 265 L HN 0.062 nan 8.230 nan 0.000 0.435 266 G N -0.976 107.860 108.800 0.060 0.000 2.598 266 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.215 266 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.215 266 G C 1.531 176.476 174.900 0.075 0.000 1.131 266 G CA 0.410 45.542 45.100 0.054 0.000 0.785 266 G HN 0.189 nan 8.290 nan 0.000 0.539 267 V N 1.386 121.366 119.914 0.109 0.000 2.343 267 V HA -0.147 3.973 4.120 -0.000 0.000 0.247 267 V C 2.568 178.824 176.094 0.269 0.000 1.051 267 V CA 2.332 64.729 62.300 0.162 0.000 1.036 267 V CB -0.265 31.670 31.823 0.186 0.000 0.654 267 V HN 0.732 nan 8.190 nan 0.000 0.451 268 E N -0.711 119.607 120.200 0.197 0.000 2.490 268 E HA 0.266 4.616 4.350 -0.000 0.000 0.209 268 E C 0.359 177.012 176.600 0.088 0.000 0.971 268 E CA 0.002 56.498 56.400 0.159 0.000 0.988 268 E CB 0.432 30.152 29.700 0.033 0.000 1.029 268 E HN 0.507 nan 8.360 nan 0.000 0.496 269 I N 2.266 122.883 120.570 0.079 0.000 2.474 269 I HA 0.341 4.511 4.170 -0.000 0.000 0.294 269 I C -2.513 173.626 176.117 0.037 0.000 1.005 269 I CA -2.971 58.356 61.300 0.046 0.000 1.113 269 I CB 1.759 39.788 38.000 0.048 0.000 1.289 269 I HN -0.283 nan 8.210 nan 0.000 0.436 270 P HA 0.022 nan 4.420 nan 0.000 0.265 270 P C 0.486 177.792 177.300 0.010 0.000 1.193 270 P CA 0.092 63.197 63.100 0.008 0.000 0.765 270 P CB 0.928 32.628 31.700 -0.001 0.000 0.823 271 A N 4.672 127.495 122.820 0.005 0.000 1.903 271 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 271 A C 1.921 179.509 177.584 0.007 0.000 1.191 271 A CA 2.039 54.080 52.037 0.006 0.000 0.638 271 A CB -1.087 17.914 19.000 0.001 0.000 0.823 271 A HN 0.697 nan 8.150 nan 0.000 0.451 272 E N 0.412 120.615 120.200 0.005 0.000 2.153 272 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 272 E C 1.625 178.230 176.600 0.008 0.000 0.988 272 E CA 1.563 57.966 56.400 0.006 0.000 0.811 272 E CB -0.436 29.266 29.700 0.003 0.000 0.746 272 E HN 0.703 nan 8.360 nan 0.000 0.466 273 K N 0.711 121.116 120.400 0.009 0.000 2.167 273 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 273 K C 2.321 178.929 176.600 0.014 0.000 1.052 273 K CA 0.890 57.184 56.287 0.011 0.000 0.956 273 K CB 0.087 32.594 32.500 0.012 0.000 0.735 273 K HN -0.007 nan 8.250 nan 0.000 0.451 274 V N 1.353 121.277 119.914 0.016 0.000 2.490 274 V HA -0.203 3.917 4.120 -0.000 0.000 0.250 274 V C 2.304 178.406 176.094 0.014 0.000 1.061 274 V CA 1.320 63.630 62.300 0.017 0.000 1.064 274 V CB -0.339 31.495 31.823 0.018 0.000 0.670 274 V HN 0.042 nan 8.190 nan 0.000 0.461 275 V N -0.169 119.753 119.914 0.013 0.000 2.295 275 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 275 V C 2.417 178.520 176.094 0.015 0.000 1.049 275 V CA 2.056 64.365 62.300 0.015 0.000 1.024 275 V CB -0.434 31.399 31.823 0.016 0.000 0.648 275 V HN 0.423 nan 8.190 nan 0.000 0.447 276 V N 0.267 120.188 119.914 0.013 0.000 2.515 276 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 276 V C 2.656 178.756 176.094 0.009 0.000 1.058 276 V CA 1.767 64.073 62.300 0.010 0.000 1.064 276 V CB -1.117 30.710 31.823 0.007 0.000 0.675 276 V HN 0.552 nan 8.190 nan 0.000 0.461 277 A N -0.650 122.176 122.820 0.011 0.000 1.933 277 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 277 A C 2.268 179.856 177.584 0.007 0.000 1.175 277 A CA 1.985 54.028 52.037 0.010 0.000 0.628 277 A CB -0.518 18.491 19.000 0.014 0.000 0.814 277 A HN 0.584 nan 8.150 nan 0.000 0.444 278 Q N -0.058 119.747 119.800 0.008 0.000 2.096 278 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 278 Q C 1.917 177.925 176.000 0.013 0.000 0.982 278 Q CA 1.966 57.773 55.803 0.007 0.000 0.850 278 Q CB -0.131 28.613 28.738 0.010 0.000 0.901 278 Q HN 0.710 nan 8.270 nan 0.000 0.422 279 K N 0.061 120.472 120.400 0.017 0.000 2.057 279 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 279 K C 2.119 178.725 176.600 0.010 0.000 1.049 279 K CA 1.482 57.781 56.287 0.020 0.000 0.931 279 K CB -0.122 32.388 32.500 0.015 0.000 0.714 279 K HN 0.276 nan 8.250 nan 0.000 0.440 280 I N 1.320 121.891 120.570 0.003 0.000 2.142 280 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 280 I C 2.232 178.346 176.117 -0.004 0.000 1.078 280 I CA 1.236 62.534 61.300 -0.003 0.000 1.343 280 I CB -0.357 37.641 38.000 -0.003 0.000 1.046 280 I HN 0.110 nan 8.210 nan 0.000 0.405 281 L N 0.361 121.582 121.223 -0.003 0.000 2.083 281 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 281 L C 2.544 179.412 176.870 -0.004 0.000 1.083 281 L CA 1.482 56.317 54.840 -0.008 0.000 0.752 281 L CB -0.569 41.482 42.059 -0.014 0.000 0.899 281 L HN 0.271 nan 8.230 nan 0.000 0.433 282 I N -0.551 120.024 120.570 0.007 0.000 2.202 282 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 282 I C 2.647 178.785 176.117 0.036 0.000 1.091 282 I CA 1.089 62.404 61.300 0.023 0.000 1.368 282 I CB -0.194 37.831 38.000 0.042 0.000 1.058 282 I HN 0.153 nan 8.210 nan 0.000 0.410 283 S N 0.585 116.301 115.700 0.026 0.000 2.382 283 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 283 S C 1.941 176.539 174.600 -0.002 0.000 1.027 283 S CA 1.279 59.486 58.200 0.012 0.000 0.991 283 S CB -0.179 63.007 63.200 -0.023 0.000 0.823 283 S HN 0.358 nan 8.310 nan 0.000 0.469 284 K N 0.211 120.607 120.400 -0.008 0.000 2.097 284 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 284 K C 2.288 178.881 176.600 -0.012 0.000 1.050 284 K CA 1.219 57.497 56.287 -0.015 0.000 0.938 284 K CB -0.304 32.187 32.500 -0.016 0.000 0.718 284 K HN 0.337 nan 8.250 nan 0.000 0.442 285 C N 0.937 120.234 119.300 -0.006 0.000 2.440 285 C HA -0.041 4.419 4.460 -0.000 0.000 0.278 285 C C 2.191 177.181 174.990 -0.000 0.000 1.295 285 C CA 0.625 59.639 59.018 -0.007 0.000 1.738 285 C CB -1.180 26.555 27.740 -0.008 0.000 1.987 285 C HN 0.534 nan 8.230 nan 0.000 0.492 286 N N 0.648 119.361 118.700 0.022 0.000 2.069 286 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 286 N C 1.555 177.062 175.510 -0.004 0.000 1.031 286 N CA 1.440 54.517 53.050 0.044 0.000 0.852 286 N CB -0.140 38.429 38.487 0.138 0.000 1.018 286 N HN 0.293 nan 8.380 nan 0.000 0.423 287 V N 1.285 121.186 119.914 -0.021 0.000 2.407 287 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 287 V C 2.275 178.333 176.094 -0.060 0.000 1.055 287 V CA 1.793 64.059 62.300 -0.057 0.000 1.049 287 V CB -0.801 30.990 31.823 -0.053 0.000 0.662 287 V HN 0.357 nan 8.190 nan 0.000 0.455 288 A N -0.429 122.368 122.820 -0.038 0.000 2.014 288 A HA 0.266 4.586 4.320 -0.000 0.000 0.218 288 A C 2.058 179.624 177.584 -0.031 0.000 1.163 288 A CA 1.338 53.356 52.037 -0.031 0.000 0.652 288 A CB -0.596 18.392 19.000 -0.021 0.000 0.808 288 A HN 1.333 nan 8.150 nan 0.000 0.449 289 G N -1.139 107.640 108.800 -0.035 0.000 2.142 289 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.225 289 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.225 289 G C -0.058 174.835 174.900 -0.010 0.000 1.015 289 G CA 0.449 45.532 45.100 -0.030 0.000 0.716 289 G HN 0.599 nan 8.290 nan 0.000 0.508 290 K N 0.888 121.282 120.400 -0.010 0.000 2.316 290 K HA 0.522 4.842 4.320 -0.000 0.000 0.251 290 K C -2.456 174.139 176.600 -0.008 0.000 0.934 290 K CA -2.188 54.095 56.287 -0.006 0.000 0.802 290 K CB 2.716 35.212 32.500 -0.008 0.000 1.171 290 K HN 0.002 nan 8.250 nan 0.000 0.426 291 P HA -0.056 nan 4.420 nan 0.000 0.266 291 P C -0.819 176.462 177.300 -0.031 0.000 1.195 291 P CA -0.163 62.929 63.100 -0.013 0.000 0.768 291 P CB 0.828 32.526 31.700 -0.003 0.000 0.838 292 V N 4.931 124.823 119.914 -0.037 0.000 2.638 292 V HA 0.469 4.589 4.120 -0.000 0.000 0.306 292 V C -0.561 175.491 176.094 -0.069 0.000 1.052 292 V CA -1.005 61.263 62.300 -0.054 0.000 0.885 292 V CB 1.523 33.327 31.823 -0.031 0.000 0.999 292 V HN 0.306 nan 8.190 nan 0.000 0.424 293 I N 6.379 126.882 120.570 -0.111 0.000 2.378 293 I HA 0.402 4.572 4.170 -0.000 0.000 0.291 293 I C -0.048 176.006 176.117 -0.105 0.000 0.992 293 I CA -0.381 60.845 61.300 -0.124 0.000 1.154 293 I CB 1.544 39.410 38.000 -0.223 0.000 1.315 293 I HN 0.617 nan 8.210 nan 0.000 0.448 294 C N 5.870 125.127 119.300 -0.071 0.000 2.373 294 C HA 0.623 5.083 4.460 -0.000 0.000 0.354 294 C C 1.367 176.321 174.990 -0.060 0.000 1.249 294 C CA -0.122 58.863 59.018 -0.054 0.000 1.784 294 C CB -0.362 27.357 27.740 -0.035 0.000 2.408 294 C HN 0.969 nan 8.230 nan 0.000 0.542 295 A N 4.223 127.004 122.820 -0.065 0.000 2.013 295 A HA 0.310 4.630 4.320 -0.000 0.000 0.204 295 A C 1.044 178.611 177.584 -0.029 0.000 1.262 295 A CA 0.912 52.913 52.037 -0.061 0.000 0.800 295 A CB -0.411 18.527 19.000 -0.104 0.000 0.909 295 A HN 0.865 nan 8.150 nan 0.000 0.472 296 T N -2.861 111.680 114.554 -0.021 0.000 2.952 296 T HA 0.492 4.842 4.350 -0.000 0.000 0.286 296 T C -0.314 174.389 174.700 0.005 0.000 1.024 296 T CA -0.283 61.816 62.100 -0.002 0.000 1.029 296 T CB 1.091 69.960 68.868 0.003 0.000 1.094 296 T HN 0.398 nan 8.240 nan 0.000 0.515 297 Q N 0.536 120.346 119.800 0.016 0.000 2.443 297 Q HA -0.133 4.207 4.340 -0.000 0.000 0.337 297 Q C -0.664 175.339 176.000 0.005 0.000 1.401 297 Q CA 0.395 56.208 55.803 0.018 0.000 0.943 297 Q CB -1.384 27.365 28.738 0.019 0.000 1.177 297 Q HN 0.617 nan 8.270 nan 0.000 0.394 298 M N 0.927 120.527 119.600 0.001 0.000 2.149 298 M HA 0.268 4.748 4.480 -0.000 0.000 0.342 298 M C 0.678 176.963 176.300 -0.025 0.000 1.068 298 M CA -0.418 54.874 55.300 -0.014 0.000 0.991 298 M CB 1.198 33.791 32.600 -0.011 0.000 1.596 298 M HN 0.462 nan 8.290 nan 0.000 0.439 299 L N 2.396 123.587 121.223 -0.054 0.000 3.737 299 L HA -0.326 4.014 4.340 -0.000 0.000 0.418 299 L C 1.324 178.147 176.870 -0.077 0.000 1.216 299 L CA 0.157 54.939 54.840 -0.096 0.000 0.915 299 L CB -1.567 40.425 42.059 -0.112 0.000 1.834 299 L HN 0.763 nan 8.230 nan 0.000 0.943 300 E N 0.737 120.916 120.200 -0.035 0.000 2.055 300 E HA -0.330 4.020 4.350 -0.000 0.000 0.209 300 E C 1.928 178.507 176.600 -0.036 0.000 1.036 300 E CA 2.073 58.480 56.400 0.012 0.000 0.849 300 E CB -0.182 29.554 29.700 0.060 0.000 0.767 300 E HN 0.836 nan 8.360 nan 0.000 0.461 301 S N 0.382 116.002 115.700 -0.134 0.000 2.520 301 S HA -0.124 4.346 4.470 -0.000 0.000 0.249 301 S C 1.699 175.872 174.600 -0.712 0.000 0.983 301 S CA 0.763 58.640 58.200 -0.539 0.000 0.958 301 S CB -0.136 62.861 63.200 -0.338 0.000 0.750 301 S HN 0.143 nan 8.310 nan 0.000 0.527 302 M N 1.280 120.679 119.600 -0.335 0.000 2.619 302 M HA 0.042 4.522 4.480 -0.000 0.000 0.251 302 M C 1.690 177.963 176.300 -0.045 0.000 1.106 302 M CA 0.778 55.954 55.300 -0.207 0.000 1.086 302 M CB -1.461 31.064 32.600 -0.125 0.000 1.465 302 M HN 0.381 nan 8.290 nan 0.000 0.506 303 T N 0.425 114.943 114.554 -0.061 0.000 2.867 303 T HA -0.134 4.216 4.350 -0.000 0.000 0.268 303 T C 1.337 176.174 174.700 0.227 0.000 1.057 303 T CA 1.498 63.676 62.100 0.131 0.000 1.136 303 T CB -0.186 68.834 68.868 0.253 0.000 0.874 303 T HN 0.594 nan 8.240 nan 0.000 0.466 304 Y N -0.364 120.023 120.300 0.144 0.000 2.512 304 Y HA 0.495 5.045 4.550 -0.000 0.000 0.268 304 Y C 0.325 176.398 175.900 0.288 0.000 1.102 304 Y CA -1.464 56.733 58.100 0.161 0.000 1.261 304 Y CB -0.497 38.012 38.460 0.081 0.000 1.250 304 Y HN -0.004 nan 8.280 nan 0.000 0.506 305 N N 4.027 122.608 118.700 -0.199 0.000 2.443 305 N HA 0.236 4.976 4.740 -0.000 0.000 0.295 305 N C -2.209 173.073 175.510 -0.379 0.000 1.076 305 N CA -1.969 50.985 53.050 -0.160 0.000 0.919 305 N CB 1.561 39.870 38.487 -0.297 0.000 1.176 305 N HN -0.064 nan 8.380 nan 0.000 0.487 306 P HA -0.054 nan 4.420 nan 0.000 0.233 306 P C -0.475 176.559 177.300 -0.443 0.000 1.167 306 P CA 1.007 63.523 63.100 -0.972 0.000 0.770 306 P CB 0.601 31.884 31.700 -0.694 0.000 0.837 307 R N 0.496 120.816 120.500 -0.301 0.000 2.628 307 R HA 0.449 4.789 4.340 -0.000 0.000 0.288 307 R C -2.492 173.648 176.300 -0.266 0.000 0.980 307 R CA -2.126 53.848 56.100 -0.211 0.000 0.891 307 R CB 2.184 32.421 30.300 -0.106 0.000 1.188 307 R HN 0.031 nan 8.270 nan 0.000 0.450 308 P HA 0.078 nan 4.420 nan 0.000 0.277 308 P C -0.364 176.800 177.300 -0.227 0.000 1.271 308 P CA -0.352 62.546 63.100 -0.338 0.000 0.795 308 P CB 0.763 32.165 31.700 -0.496 0.000 1.101 309 T N -2.572 111.883 114.554 -0.165 0.000 2.847 309 T HA 0.247 4.597 4.350 -0.000 0.000 0.279 309 T C 1.353 176.003 174.700 -0.083 0.000 0.984 309 T CA -0.413 61.629 62.100 -0.097 0.000 0.988 309 T CB 0.899 69.733 68.868 -0.058 0.000 1.040 309 T HN 0.277 nan 8.240 nan 0.000 0.528 310 R N 1.120 121.595 120.500 -0.042 0.000 2.096 310 R HA -0.057 4.283 4.340 -0.000 0.000 0.240 310 R C 2.449 178.739 176.300 -0.017 0.000 1.139 310 R CA 2.331 58.420 56.100 -0.019 0.000 0.952 310 R CB -1.408 28.890 30.300 -0.004 0.000 0.854 310 R HN 0.832 nan 8.270 nan 0.000 0.436 311 A N 0.278 123.087 122.820 -0.018 0.000 1.969 311 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 311 A C 1.983 179.554 177.584 -0.021 0.000 1.169 311 A CA 1.549 53.580 52.037 -0.010 0.000 0.635 311 A CB -0.428 18.569 19.000 -0.006 0.000 0.810 311 A HN 0.573 nan 8.150 nan 0.000 0.445 312 E N -0.348 119.823 120.200 -0.047 0.000 2.150 312 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 312 E C 1.915 178.472 176.600 -0.071 0.000 0.985 312 E CA 1.095 57.456 56.400 -0.065 0.000 0.814 312 E CB -0.191 29.447 29.700 -0.103 0.000 0.752 312 E HN 0.410 nan 8.360 nan 0.000 0.466 313 V N 1.435 121.304 119.914 -0.076 0.000 2.307 313 V HA -0.268 3.852 4.120 -0.000 0.000 0.245 313 V C 2.547 178.641 176.094 0.000 0.000 1.045 313 V CA 2.060 64.333 62.300 -0.044 0.000 1.024 313 V CB -0.576 31.241 31.823 -0.011 0.000 0.651 313 V HN 0.374 nan 8.190 nan 0.000 0.449 314 S N 0.176 115.886 115.700 0.016 0.000 2.402 314 S HA -0.263 4.207 4.470 -0.000 0.000 0.229 314 S C 1.766 176.390 174.600 0.039 0.000 1.021 314 S CA 1.688 59.917 58.200 0.048 0.000 0.974 314 S CB -0.579 62.656 63.200 0.057 0.000 0.800 314 S HN 0.636 nan 8.310 nan 0.000 0.484 315 D N 1.412 121.821 120.400 0.014 0.000 2.123 315 D HA -0.097 4.543 4.640 -0.000 0.000 0.196 315 D C 1.794 178.090 176.300 -0.006 0.000 0.992 315 D CA 1.369 55.374 54.000 0.009 0.000 0.833 315 D CB -0.364 40.434 40.800 -0.003 0.000 0.954 315 D HN 0.304 nan 8.370 nan 0.000 0.455 316 V N 0.540 120.439 119.914 -0.026 0.000 2.358 316 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 316 V C 2.550 178.589 176.094 -0.092 0.000 1.047 316 V CA 1.662 63.934 62.300 -0.047 0.000 1.035 316 V CB -0.846 30.953 31.823 -0.041 0.000 0.658 316 V HN 0.344 nan 8.190 nan 0.000 0.452 317 A N 0.411 123.172 122.820 -0.099 0.000 1.877 317 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 317 A C 2.047 179.427 177.584 -0.339 0.000 1.186 317 A CA 1.908 53.788 52.037 -0.261 0.000 0.620 317 A CB -0.645 18.284 19.000 -0.118 0.000 0.822 317 A HN 0.589 nan 8.150 nan 0.000 0.443 318 N N 0.320 119.023 118.700 0.005 0.000 2.381 318 N HA -0.066 4.674 4.740 -0.000 0.000 0.182 318 N C 1.792 177.357 175.510 0.091 0.000 1.025 318 N CA 1.173 54.334 53.050 0.186 0.000 0.888 318 N CB -0.333 38.274 38.487 0.199 0.000 0.965 318 N HN 0.505 nan 8.380 nan 0.000 0.438 319 A N 0.701 123.520 122.820 -0.001 0.000 1.930 319 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 319 A C 2.476 180.050 177.584 -0.018 0.000 1.175 319 A CA 1.003 53.039 52.037 -0.003 0.000 0.627 319 A CB -0.515 18.468 19.000 -0.027 0.000 0.815 319 A HN 0.089 nan 8.150 nan 0.000 0.443 320 V N -1.113 118.732 119.914 -0.114 0.000 2.379 320 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 320 V C 2.274 178.344 176.094 -0.040 0.000 1.044 320 V CA 1.721 63.929 62.300 -0.153 0.000 1.036 320 V CB -1.024 30.614 31.823 -0.308 0.000 0.664 320 V HN 0.519 nan 8.190 nan 0.000 0.453 321 F N 1.083 121.076 119.950 0.071 0.000 2.216 321 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 321 F C 2.208 178.108 175.800 0.167 0.000 1.085 321 F CA 1.215 59.285 58.000 0.117 0.000 1.326 321 F CB -1.293 37.760 39.000 0.088 0.000 1.027 321 F HN 0.253 nan 8.300 nan 0.000 0.497 322 N N -0.880 117.993 118.700 0.287 0.000 2.166 322 N HA -0.024 4.716 4.740 -0.000 0.000 0.186 322 N C 1.462 177.135 175.510 0.273 0.000 1.019 322 N CA 0.959 54.136 53.050 0.212 0.000 0.856 322 N CB -0.183 38.379 38.487 0.124 0.000 0.993 322 N HN 0.381 nan 8.380 nan 0.000 0.426 323 G N -0.362 108.585 108.800 0.244 0.000 2.173 323 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.142 323 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.142 323 G C -0.042 174.900 174.900 0.069 0.000 1.019 323 G CA -0.128 45.108 45.100 0.226 0.000 0.699 323 G HN 0.469 nan 8.290 nan 0.000 0.495 324 A N 0.055 122.896 122.820 0.034 0.000 2.498 324 A HA 0.525 4.845 4.320 -0.000 0.000 0.239 324 A C 1.040 178.603 177.584 -0.034 0.000 1.068 324 A CA 1.296 53.329 52.037 -0.005 0.000 0.766 324 A CB 0.226 19.215 19.000 -0.018 0.000 1.003 324 A HN 0.281 nan 8.150 nan 0.000 0.497 325 D N -0.039 120.341 120.400 -0.034 0.000 2.137 325 D HA 0.061 4.701 4.640 -0.000 0.000 0.202 325 D C 0.113 176.389 176.300 -0.039 0.000 0.970 325 D CA 1.400 55.376 54.000 -0.039 0.000 0.837 325 D CB 0.100 40.884 40.800 -0.027 0.000 0.981 325 D HN 0.593 nan 8.370 nan 0.000 0.475 326 C N -0.074 119.203 119.300 -0.039 0.000 2.779 326 C HA 0.747 5.207 4.460 -0.000 0.000 0.314 326 C C -0.452 174.514 174.990 -0.040 0.000 1.231 326 C CA -1.172 57.826 59.018 -0.034 0.000 1.652 326 C CB 1.603 29.330 27.740 -0.022 0.000 2.198 326 C HN 0.108 nan 8.230 nan 0.000 0.483 327 V N 0.212 120.108 119.914 -0.030 0.000 2.680 327 V HA 0.742 4.862 4.120 -0.000 0.000 0.309 327 V C -0.652 175.435 176.094 -0.011 0.000 1.052 327 V CA -0.576 61.707 62.300 -0.028 0.000 0.908 327 V CB 1.637 33.441 31.823 -0.032 0.000 1.001 327 V HN 1.002 nan 8.190 nan 0.000 0.431 328 M N 4.066 123.661 119.600 -0.009 0.000 2.602 328 M HA 0.712 5.192 4.480 -0.000 0.000 0.312 328 M C -1.978 174.336 176.300 0.024 0.000 1.181 328 M CA -0.847 54.462 55.300 0.016 0.000 0.910 328 M CB 2.268 34.875 32.600 0.012 0.000 1.723 328 M HN 0.745 nan 8.290 nan 0.000 0.459 329 L N 2.160 123.410 121.223 0.044 0.000 2.356 329 L HA 0.456 4.796 4.340 -0.000 0.000 0.277 329 L C -0.125 176.785 176.870 0.066 0.000 0.996 329 L CA -0.289 54.579 54.840 0.047 0.000 0.822 329 L CB 2.195 44.282 42.059 0.046 0.000 1.256 329 L HN 0.813 nan 8.230 nan 0.000 0.413 330 S N 1.306 117.045 115.700 0.065 0.000 2.910 330 S HA 0.128 4.598 4.470 -0.000 0.000 0.167 330 S C 1.594 176.242 174.600 0.081 0.000 0.681 330 S CA 0.495 58.743 58.200 0.080 0.000 0.828 330 S CB -0.119 63.127 63.200 0.077 0.000 0.739 330 S HN 0.869 nan 8.310 nan 0.000 0.611 331 G N 1.192 110.038 108.800 0.077 0.000 2.471 331 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.219 331 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.219 331 G C 1.031 175.977 174.900 0.076 0.000 1.125 331 G CA 0.818 45.964 45.100 0.077 0.000 0.775 331 G HN 0.446 nan 8.290 nan 0.000 0.548 332 E N 0.298 120.540 120.200 0.070 0.000 2.160 332 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 332 E C 2.759 179.400 176.600 0.068 0.000 0.991 332 E CA 1.779 58.219 56.400 0.066 0.000 0.810 332 E CB -0.272 29.456 29.700 0.047 0.000 0.742 332 E HN 0.604 nan 8.360 nan 0.000 0.466 333 T N -3.160 111.434 114.554 0.067 0.000 3.000 333 T HA 0.378 4.728 4.350 -0.000 0.000 0.248 333 T C 1.968 176.709 174.700 0.068 0.000 1.034 333 T CA 0.275 62.414 62.100 0.066 0.000 1.060 333 T CB 0.081 68.989 68.868 0.066 0.000 0.983 333 T HN 0.121 nan 8.240 nan 0.000 0.482 334 A N 3.221 126.087 122.820 0.077 0.000 1.872 334 A HA 0.082 4.402 4.320 -0.000 0.000 0.214 334 A C 2.143 179.768 177.584 0.069 0.000 1.187 334 A CA 1.479 53.568 52.037 0.086 0.000 0.614 334 A CB -0.317 18.743 19.000 0.100 0.000 0.826 334 A HN 0.685 nan 8.150 nan 0.000 0.442 335 K N -1.093 119.341 120.400 0.057 0.000 2.533 335 K HA 0.289 4.609 4.320 -0.000 0.000 0.202 335 K C 0.620 177.241 176.600 0.036 0.000 1.096 335 K CA 0.233 56.544 56.287 0.039 0.000 1.056 335 K CB 0.048 32.566 32.500 0.030 0.000 0.890 335 K HN 0.247 nan 8.250 nan 0.000 0.552 336 G N 1.607 110.434 108.800 0.045 0.000 2.636 336 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.246 336 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.246 336 G C 0.054 174.943 174.900 -0.019 0.000 1.216 336 G CA -0.456 44.672 45.100 0.046 0.000 0.854 336 G HN 0.234 nan 8.290 nan 0.000 0.572 337 K N -0.798 119.554 120.400 -0.079 0.000 2.356 337 K HA 0.117 4.437 4.320 -0.000 0.000 0.195 337 K C -0.338 175.899 176.600 -0.605 0.000 1.037 337 K CA 0.367 56.447 56.287 -0.346 0.000 1.014 337 K CB 0.124 32.355 32.500 -0.448 0.000 0.815 337 K HN 0.518 nan 8.250 nan 0.000 0.507 338 Y N -0.322 119.990 120.300 0.019 0.000 2.470 338 Y HA 0.281 4.831 4.550 -0.000 0.000 0.352 338 Y C -2.263 173.649 175.900 0.020 0.000 0.967 338 Y CA -2.378 55.732 58.100 0.016 0.000 1.121 338 Y CB 1.195 39.658 38.460 0.005 0.000 1.149 338 Y HN 0.067 nan 8.280 nan 0.000 0.641 339 P HA -0.198 nan 4.420 nan 0.000 0.214 339 P C 1.200 178.552 177.300 0.088 0.000 1.169 339 P CA 1.787 64.936 63.100 0.080 0.000 0.908 339 P CB 0.460 32.190 31.700 0.050 0.000 0.791 340 N N -0.670 118.082 118.700 0.087 0.000 2.188 340 N HA -0.130 4.610 4.740 -0.000 0.000 0.184 340 N C 1.599 177.162 175.510 0.089 0.000 1.018 340 N CA 1.190 54.285 53.050 0.077 0.000 0.858 340 N CB -0.665 37.861 38.487 0.065 0.000 0.989 340 N HN 0.218 nan 8.380 nan 0.000 0.426 341 E N 0.432 120.705 120.200 0.123 0.000 2.110 341 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 341 E C 2.101 178.776 176.600 0.125 0.000 0.988 341 E CA 0.442 56.912 56.400 0.116 0.000 0.804 341 E CB -0.216 29.553 29.700 0.115 0.000 0.745 341 E HN 0.122 nan 8.360 nan 0.000 0.458 342 V N 0.082 120.064 119.914 0.113 0.000 2.307 342 V HA -0.206 3.914 4.120 -0.000 0.000 0.245 342 V C 2.218 178.367 176.094 0.091 0.000 1.045 342 V CA 1.309 63.660 62.300 0.084 0.000 1.024 342 V CB -0.595 31.263 31.823 0.059 0.000 0.651 342 V HN 0.124 nan 8.190 nan 0.000 0.449 343 V N -0.127 119.833 119.914 0.077 0.000 2.343 343 V HA -0.318 3.802 4.120 -0.000 0.000 0.247 343 V C 2.506 178.638 176.094 0.062 0.000 1.051 343 V CA 2.080 64.416 62.300 0.061 0.000 1.036 343 V CB -0.858 30.995 31.823 0.050 0.000 0.654 343 V HN 0.556 nan 8.190 nan 0.000 0.451 344 Q N -1.295 118.544 119.800 0.065 0.000 2.050 344 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 344 Q C 2.264 178.292 176.000 0.046 0.000 0.980 344 Q CA 2.156 57.981 55.803 0.038 0.000 0.840 344 Q CB -0.308 28.443 28.738 0.023 0.000 0.898 344 Q HN 0.700 nan 8.270 nan 0.000 0.424 345 Y N 0.731 121.018 120.300 -0.021 0.000 2.181 345 Y HA -0.211 4.338 4.550 -0.000 0.000 0.288 345 Y C 2.242 178.121 175.900 -0.035 0.000 1.146 345 Y CA 1.501 59.581 58.100 -0.032 0.000 1.164 345 Y CB -0.175 38.260 38.460 -0.042 0.000 0.982 345 Y HN 0.086 nan 8.280 nan 0.000 0.515 346 M N -0.695 119.024 119.600 0.198 0.000 2.086 346 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 346 M C 2.282 178.610 176.300 0.047 0.000 1.067 346 M CA 2.122 57.481 55.300 0.099 0.000 1.116 346 M CB -0.259 32.369 32.600 0.047 0.000 1.348 346 M HN 0.256 nan 8.290 nan 0.000 0.407 347 A N 0.256 123.091 122.820 0.026 0.000 1.902 347 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 347 A C 2.191 179.758 177.584 -0.029 0.000 1.181 347 A CA 1.973 54.002 52.037 -0.014 0.000 0.623 347 A CB -0.830 18.160 19.000 -0.016 0.000 0.818 347 A HN 0.622 nan 8.150 nan 0.000 0.443 348 R N -0.355 120.127 120.500 -0.030 0.000 2.081 348 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 348 R C 1.898 178.173 176.300 -0.040 0.000 1.131 348 R CA 1.730 57.789 56.100 -0.068 0.000 0.960 348 R CB -0.360 29.839 30.300 -0.168 0.000 0.856 348 R HN 0.598 nan 8.270 nan 0.000 0.436 349 I N -0.299 120.280 120.570 0.015 0.000 2.315 349 I HA -0.299 3.871 4.170 -0.000 0.000 0.248 349 I C 2.306 178.388 176.117 -0.058 0.000 1.117 349 I CA 0.716 62.025 61.300 0.016 0.000 1.404 349 I CB -0.207 37.833 38.000 0.066 0.000 1.071 349 I HN 0.299 nan 8.210 nan 0.000 0.419 350 C N 0.380 119.640 119.300 -0.066 0.000 2.440 350 C HA -0.096 4.364 4.460 -0.000 0.000 0.278 350 C C 2.721 177.648 174.990 -0.104 0.000 1.295 350 C CA 0.376 59.329 59.018 -0.109 0.000 1.738 350 C CB -0.817 26.866 27.740 -0.094 0.000 1.987 350 C HN 0.490 nan 8.230 nan 0.000 0.492 351 L N 0.951 122.128 121.223 -0.077 0.000 2.027 351 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 351 L C 2.746 179.598 176.870 -0.031 0.000 1.074 351 L CA 1.970 56.775 54.840 -0.060 0.000 0.745 351 L CB -0.526 41.503 42.059 -0.049 0.000 0.898 351 L HN 0.303 nan 8.230 nan 0.000 0.433 352 E N 0.299 120.481 120.200 -0.030 0.000 2.072 352 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 352 E C 1.972 178.583 176.600 0.018 0.000 0.985 352 E CA 1.636 58.035 56.400 -0.002 0.000 0.801 352 E CB -0.140 29.558 29.700 -0.003 0.000 0.750 352 E HN 0.454 nan 8.360 nan 0.000 0.452 353 A N 0.599 123.378 122.820 -0.069 0.000 1.902 353 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 353 A C 2.265 179.841 177.584 -0.012 0.000 1.181 353 A CA 1.892 53.811 52.037 -0.195 0.000 0.623 353 A CB -0.798 17.837 19.000 -0.609 0.000 0.818 353 A HN 0.467 nan 8.150 nan 0.000 0.443 354 Q N 0.469 120.252 119.800 -0.028 0.000 2.096 354 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 354 Q C 2.198 178.273 176.000 0.125 0.000 0.982 354 Q CA 2.477 58.304 55.803 0.041 0.000 0.850 354 Q CB -0.271 28.466 28.738 -0.001 0.000 0.901 354 Q HN 0.784 nan 8.270 nan 0.000 0.422 355 S N -0.378 115.390 115.700 0.113 0.000 2.400 355 S HA -0.141 4.329 4.470 -0.000 0.000 0.232 355 S C 1.846 176.565 174.600 0.199 0.000 1.025 355 S CA 1.089 59.369 58.200 0.133 0.000 0.993 355 S CB -0.321 62.933 63.200 0.090 0.000 0.808 355 S HN 0.483 nan 8.310 nan 0.000 0.478 356 A N 0.378 123.351 122.820 0.255 0.000 2.147 356 A HA 0.499 4.819 4.320 -0.000 0.000 0.211 356 A C 0.909 178.737 177.584 0.407 0.000 1.160 356 A CA -0.306 51.919 52.037 0.315 0.000 0.781 356 A CB -0.249 18.932 19.000 0.302 0.000 0.842 356 A HN 0.549 nan 8.150 nan 0.000 0.475 357 L N 1.430 122.886 121.223 0.388 0.000 2.462 357 L HA 0.085 4.425 4.340 -0.000 0.000 0.272 357 L C -0.220 176.726 176.870 0.127 0.000 1.166 357 L CA -0.384 54.648 54.840 0.319 0.000 0.880 357 L CB 0.407 42.633 42.059 0.278 0.000 1.142 357 L HN 0.248 nan 8.230 nan 0.000 0.473 358 N N 3.855 122.551 118.700 -0.008 0.000 2.602 358 N HA 0.060 4.800 4.740 -0.000 0.000 0.238 358 N C 0.629 176.218 175.510 0.131 0.000 1.084 358 N CA -0.046 52.847 53.050 -0.262 0.000 0.952 358 N CB 0.624 38.852 38.487 -0.432 0.000 1.244 358 N HN 0.557 nan 8.380 nan 0.000 0.512 359 E N 1.385 121.698 120.200 0.188 0.000 2.338 359 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 359 E C 0.435 177.285 176.600 0.417 0.000 1.007 359 E CA 0.537 57.122 56.400 0.309 0.000 0.849 359 E CB 0.027 29.853 29.700 0.211 0.000 0.774 359 E HN 0.663 nan 8.360 nan 0.000 0.506 360 Y N 0.745 121.176 120.300 0.218 0.000 2.373 360 Y HA -0.176 4.374 4.550 -0.000 0.000 0.293 360 Y C 1.935 177.887 175.900 0.086 0.000 1.129 360 Y CA 0.719 58.838 58.100 0.032 0.000 1.226 360 Y CB 0.062 38.467 38.460 -0.091 0.000 1.000 360 Y HN -0.181 nan 8.280 nan 0.000 0.549 361 V N -0.283 119.692 119.914 0.103 0.000 2.295 361 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 361 V C 2.065 178.099 176.094 -0.100 0.000 1.049 361 V CA 2.094 64.372 62.300 -0.037 0.000 1.024 361 V CB -0.906 30.906 31.823 -0.019 0.000 0.648 361 V HN 0.330 nan 8.190 nan 0.000 0.447 362 F N -0.553 119.377 119.950 -0.033 0.000 2.069 362 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 362 F C 2.204 177.980 175.800 -0.040 0.000 1.113 362 F CA 2.290 60.280 58.000 -0.017 0.000 1.214 362 F CB -0.828 38.203 39.000 0.052 0.000 0.978 362 F HN 0.175 nan 8.300 nan 0.000 0.474 363 F N 1.094 121.079 119.950 0.059 0.000 2.091 363 F HA -0.285 4.242 4.527 -0.000 0.000 0.299 363 F C 2.351 178.045 175.800 -0.178 0.000 1.103 363 F CA 2.086 60.067 58.000 -0.032 0.000 1.228 363 F CB -0.999 37.905 39.000 -0.160 0.000 0.984 363 F HN -0.004 nan 8.300 nan 0.000 0.477 364 N N -0.474 117.837 118.700 -0.650 0.000 2.142 364 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 364 N C 1.932 177.197 175.510 -0.409 0.000 1.023 364 N CA 1.464 54.103 53.050 -0.685 0.000 0.852 364 N CB -0.087 38.001 38.487 -0.665 0.000 0.998 364 N HN 0.302 nan 8.380 nan 0.000 0.424 365 S N 1.013 116.534 115.700 -0.298 0.000 2.370 365 S HA -0.073 4.397 4.470 -0.000 0.000 0.226 365 S C 2.042 176.525 174.600 -0.194 0.000 1.033 365 S CA 0.804 58.870 58.200 -0.223 0.000 1.011 365 S CB -0.118 62.942 63.200 -0.233 0.000 0.852 365 S HN 0.303 nan 8.310 nan 0.000 0.457 366 I N 1.581 122.033 120.570 -0.197 0.000 2.233 366 I HA -0.173 3.997 4.170 -0.000 0.000 0.243 366 I C 2.540 178.570 176.117 -0.144 0.000 1.093 366 I CA 1.160 62.353 61.300 -0.178 0.000 1.380 366 I CB -0.292 37.572 38.000 -0.227 0.000 1.067 366 I HN 0.268 nan 8.210 nan 0.000 0.413 367 K N 1.665 121.947 120.400 -0.198 0.000 2.103 367 K HA -0.273 4.047 4.320 -0.000 0.000 0.207 367 K C 2.148 178.670 176.600 -0.131 0.000 1.048 367 K CA 1.766 57.959 56.287 -0.156 0.000 0.930 367 K CB -0.105 32.087 32.500 -0.514 0.000 0.716 367 K HN 0.148 nan 8.250 nan 0.000 0.444 368 K N 0.639 120.938 120.400 -0.168 0.000 2.025 368 K HA -0.055 4.265 4.320 -0.000 0.000 0.207 368 K C 2.166 178.723 176.600 -0.071 0.000 1.049 368 K CA 1.343 57.559 56.287 -0.117 0.000 0.933 368 K CB -0.075 32.349 32.500 -0.127 0.000 0.714 368 K HN 0.170 nan 8.250 nan 0.000 0.438 369 L N 1.312 122.492 121.223 -0.072 0.000 2.265 369 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 369 L C 0.807 177.674 176.870 -0.005 0.000 1.117 369 L CA 0.376 55.191 54.840 -0.043 0.000 0.782 369 L CB -0.273 41.750 42.059 -0.059 0.000 0.914 369 L HN 0.255 nan 8.230 nan 0.000 0.441 370 Q N 0.311 120.112 119.800 0.003 0.000 2.349 370 Q HA -0.063 4.277 4.340 -0.000 0.000 0.287 370 Q C -0.063 175.981 176.000 0.072 0.000 1.044 370 Q CA 0.674 56.507 55.803 0.049 0.000 0.918 370 Q CB 0.225 29.006 28.738 0.070 0.000 1.242 370 Q HN 0.253 nan 8.270 nan 0.000 0.405 371 H N 2.870 121.939 119.070 -0.001 0.000 2.527 371 H HA 0.347 4.903 4.556 -0.000 0.000 0.321 371 H C -0.668 174.659 175.328 -0.001 0.000 1.087 371 H CA -0.423 55.622 56.048 -0.005 0.000 1.337 371 H CB 0.518 30.277 29.762 -0.005 0.000 1.440 371 H HN 0.455 nan 8.280 nan 0.000 0.490 372 I N 7.934 128.171 120.570 -0.554 0.000 2.378 372 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 372 I C -1.886 173.870 176.117 -0.601 0.000 0.992 372 I CA -1.953 59.089 61.300 -0.430 0.000 1.154 372 I CB 1.853 39.730 38.000 -0.206 0.000 1.315 372 I HN 0.502 nan 8.210 nan 0.000 0.448 373 P HA 0.297 nan 4.420 nan 0.000 0.278 373 P C -0.948 176.264 177.300 -0.146 0.000 1.238 373 P CA -0.449 62.532 63.100 -0.197 0.000 0.794 373 P CB 1.220 32.860 31.700 -0.100 0.000 0.955 374 M N 0.236 119.795 119.600 -0.068 0.000 2.753 374 M HA 0.536 5.016 4.480 -0.000 0.000 0.299 374 M C 0.189 176.495 176.300 0.010 0.000 1.219 374 M CA -0.855 54.446 55.300 0.002 0.000 0.900 374 M CB 1.354 33.965 32.600 0.020 0.000 1.628 374 M HN 0.330 nan 8.290 nan 0.000 0.502 375 S N 0.467 116.184 115.700 0.028 0.000 2.614 375 S HA 0.514 4.984 4.470 -0.000 0.000 0.265 375 S C 1.068 175.672 174.600 0.007 0.000 1.303 375 S CA -0.247 57.964 58.200 0.018 0.000 1.000 375 S CB 1.048 64.263 63.200 0.026 0.000 0.935 375 S HN 0.861 nan 8.310 nan 0.000 0.551 376 A N 1.864 124.682 122.820 -0.003 0.000 1.859 376 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 376 A C 1.946 179.519 177.584 -0.017 0.000 1.198 376 A CA 2.027 54.054 52.037 -0.016 0.000 0.629 376 A CB -1.514 17.471 19.000 -0.025 0.000 0.830 376 A HN 1.021 nan 8.150 nan 0.000 0.446 377 D N -0.297 120.097 120.400 -0.010 0.000 2.149 377 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 377 D C 1.622 177.937 176.300 0.026 0.000 0.990 377 D CA 1.724 55.722 54.000 -0.003 0.000 0.839 377 D CB -0.680 40.123 40.800 0.005 0.000 0.948 377 D HN 0.508 nan 8.370 nan 0.000 0.460 378 E N 1.009 121.237 120.200 0.046 0.000 2.047 378 E HA -0.024 4.326 4.350 -0.000 0.000 0.191 378 E C 2.150 178.769 176.600 0.033 0.000 0.987 378 E CA 1.793 58.250 56.400 0.094 0.000 0.799 378 E CB -0.601 29.159 29.700 0.100 0.000 0.752 378 E HN 0.308 nan 8.360 nan 0.000 0.449 379 A N -0.090 122.729 122.820 -0.003 0.000 1.933 379 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 379 A C 2.450 179.991 177.584 -0.071 0.000 1.175 379 A CA 1.516 53.528 52.037 -0.041 0.000 0.628 379 A CB -0.593 18.389 19.000 -0.030 0.000 0.814 379 A HN 0.203 nan 8.150 nan 0.000 0.444 380 V N -1.010 118.870 119.914 -0.056 0.000 2.358 380 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 380 V C 2.581 178.627 176.094 -0.081 0.000 1.047 380 V CA 1.973 64.236 62.300 -0.062 0.000 1.035 380 V CB -0.946 30.845 31.823 -0.054 0.000 0.658 380 V HN 0.706 nan 8.190 nan 0.000 0.452 381 C N 0.597 119.850 119.300 -0.079 0.000 2.435 381 C HA -0.093 4.367 4.460 -0.000 0.000 0.279 381 C C 3.205 178.010 174.990 -0.307 0.000 1.321 381 C CA 1.212 60.178 59.018 -0.088 0.000 1.752 381 C CB -1.040 26.736 27.740 0.060 0.000 1.959 381 C HN 0.766 nan 8.230 nan 0.000 0.500 382 S N 0.567 115.931 115.700 -0.561 0.000 2.371 382 S HA -0.108 4.362 4.470 -0.000 0.000 0.224 382 S C 1.766 176.251 174.600 -0.192 0.000 1.029 382 S CA 1.711 59.456 58.200 -0.757 0.000 0.978 382 S CB -0.599 62.170 63.200 -0.718 0.000 0.833 382 S HN 0.540 nan 8.310 nan 0.000 0.466 383 S N 2.251 117.873 115.700 -0.129 0.000 2.383 383 S HA 0.153 4.623 4.470 -0.000 0.000 0.227 383 S C 2.305 176.873 174.600 -0.054 0.000 1.026 383 S CA 0.944 59.115 58.200 -0.048 0.000 0.981 383 S CB -0.770 62.403 63.200 -0.046 0.000 0.818 383 S HN 0.767 nan 8.310 nan 0.000 0.472 384 A N 1.077 123.851 122.820 -0.076 0.000 1.877 384 A HA -0.051 4.269 4.320 -0.000 0.000 0.216 384 A C 2.276 179.809 177.584 -0.085 0.000 1.186 384 A CA 1.535 53.531 52.037 -0.069 0.000 0.620 384 A CB -0.821 18.146 19.000 -0.055 0.000 0.822 384 A HN 0.358 nan 8.150 nan 0.000 0.443 385 V N 0.990 120.849 119.914 -0.093 0.000 2.667 385 V HA -0.213 3.907 4.120 -0.000 0.000 0.252 385 V C 2.334 178.292 176.094 -0.227 0.000 1.065 385 V CA 1.835 64.053 62.300 -0.138 0.000 1.083 385 V CB -1.043 30.757 31.823 -0.039 0.000 0.692 385 V HN 0.742 nan 8.190 nan 0.000 0.468 386 N N 0.303 118.929 118.700 -0.124 0.000 2.106 386 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 386 N C 1.949 177.454 175.510 -0.009 0.000 1.029 386 N CA 1.667 54.704 53.050 -0.021 0.000 0.848 386 N CB 0.060 38.642 38.487 0.159 0.000 1.007 386 N HN 0.424 nan 8.380 nan 0.000 0.423 387 S N 0.243 115.914 115.700 -0.047 0.000 2.399 387 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 387 S C 2.083 176.618 174.600 -0.110 0.000 1.022 387 S CA 0.680 58.834 58.200 -0.075 0.000 0.983 387 S CB -0.183 62.962 63.200 -0.092 0.000 0.803 387 S HN 0.183 nan 8.310 nan 0.000 0.480 388 V N 0.424 120.250 119.914 -0.147 0.000 2.295 388 V HA -0.199 3.921 4.120 -0.000 0.000 0.246 388 V C 1.903 177.854 176.094 -0.239 0.000 1.049 388 V CA 1.697 63.865 62.300 -0.220 0.000 1.024 388 V CB -0.765 30.871 31.823 -0.313 0.000 0.648 388 V HN 0.485 nan 8.190 nan 0.000 0.447 389 Y N 0.602 120.805 120.300 -0.161 0.000 2.242 389 Y HA -0.159 4.391 4.550 -0.000 0.000 0.291 389 Y C 2.546 178.407 175.900 -0.064 0.000 1.137 389 Y CA 1.606 59.645 58.100 -0.102 0.000 1.181 389 Y CB -0.284 38.122 38.460 -0.091 0.000 0.989 389 Y HN 0.346 nan 8.280 nan 0.000 0.527 390 E N -0.737 119.508 120.200 0.075 0.000 2.031 390 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 390 E C 2.087 178.674 176.600 -0.023 0.000 0.994 390 E CA 1.963 58.377 56.400 0.024 0.000 0.800 390 E CB -0.299 29.399 29.700 -0.004 0.000 0.752 390 E HN 0.503 nan 8.360 nan 0.000 0.447 391 T N -1.692 112.810 114.554 -0.086 0.000 3.100 391 T HA 0.092 4.442 4.350 -0.000 0.000 0.253 391 T C 0.625 175.337 174.700 0.020 0.000 1.118 391 T CA 0.031 62.059 62.100 -0.121 0.000 1.058 391 T CB -0.031 68.586 68.868 -0.419 0.000 0.953 391 T HN 0.041 nan 8.240 nan 0.000 0.515 392 K N 0.927 121.319 120.400 -0.013 0.000 3.096 392 K HA -0.114 4.206 4.320 -0.000 0.000 0.266 392 K C 0.298 176.908 176.600 0.016 0.000 1.043 392 K CA -0.009 56.273 56.287 -0.009 0.000 0.758 392 K CB -2.085 30.433 32.500 0.029 0.000 1.260 392 K HN 0.741 nan 8.250 nan 0.000 0.481 393 A N 1.004 123.816 122.820 -0.013 0.000 2.466 393 A HA 0.081 4.401 4.320 -0.000 0.000 0.238 393 A C 1.132 178.691 177.584 -0.040 0.000 1.074 393 A CA 0.216 52.267 52.037 0.024 0.000 0.774 393 A CB 0.345 19.331 19.000 -0.024 0.000 1.015 393 A HN 0.265 nan 8.150 nan 0.000 0.498 394 K N 0.092 120.483 120.400 -0.016 0.000 2.367 394 K HA 0.404 4.724 4.320 -0.000 0.000 0.194 394 K C 0.314 176.854 176.600 -0.099 0.000 1.027 394 K CA 1.105 57.360 56.287 -0.054 0.000 1.075 394 K CB 0.130 32.627 32.500 -0.005 0.000 0.845 394 K HN 0.872 nan 8.250 nan 0.000 0.529 395 A N 0.529 123.304 122.820 -0.074 0.000 2.601 395 A HA 0.741 5.061 4.320 -0.000 0.000 0.291 395 A C -1.430 176.119 177.584 -0.060 0.000 1.075 395 A CA -0.710 51.273 52.037 -0.090 0.000 0.671 395 A CB 1.312 20.317 19.000 0.009 0.000 1.277 395 A HN 0.047 nan 8.150 nan 0.000 0.417 396 M N 1.075 120.640 119.600 -0.059 0.000 2.457 396 M HA 0.522 5.002 4.480 -0.000 0.000 0.300 396 M C -1.464 174.838 176.300 0.003 0.000 1.141 396 M CA -0.779 54.501 55.300 -0.034 0.000 0.901 396 M CB 2.253 34.821 32.600 -0.053 0.000 1.687 396 M HN 0.406 nan 8.290 nan 0.000 0.449 397 V N 3.660 123.581 119.914 0.013 0.000 2.407 397 V HA 0.466 4.586 4.120 -0.000 0.000 0.291 397 V C -0.656 175.447 176.094 0.016 0.000 1.018 397 V CA -0.698 61.616 62.300 0.024 0.000 0.842 397 V CB 1.939 33.779 31.823 0.029 0.000 0.996 397 V HN 0.623 nan 8.190 nan 0.000 0.426 398 V N 6.271 126.195 119.914 0.017 0.000 2.384 398 V HA 0.442 4.562 4.120 -0.000 0.000 0.287 398 V C -0.079 176.026 176.094 0.019 0.000 1.020 398 V CA -0.586 61.728 62.300 0.024 0.000 0.850 398 V CB 1.819 33.660 31.823 0.030 0.000 0.987 398 V HN 0.608 nan 8.190 nan 0.000 0.436 399 L N 4.213 125.451 121.223 0.025 0.000 2.268 399 L HA 0.521 4.861 4.340 -0.000 0.000 0.289 399 L C 0.246 177.144 176.870 0.047 0.000 1.064 399 L CA 0.362 55.205 54.840 0.004 0.000 0.824 399 L CB 1.128 43.158 42.059 -0.048 0.000 1.202 399 L HN 0.719 nan 8.230 nan 0.000 0.433 400 S N 2.582 118.305 115.700 0.038 0.000 2.672 400 S HA 0.348 4.818 4.470 -0.000 0.000 0.291 400 S C 0.411 175.041 174.600 0.051 0.000 1.145 400 S CA -0.672 57.560 58.200 0.052 0.000 1.013 400 S CB 1.326 64.555 63.200 0.048 0.000 1.017 400 S HN 0.695 nan 8.310 nan 0.000 0.487 401 N N 1.627 120.359 118.700 0.054 0.000 2.336 401 N HA -0.036 4.704 4.740 -0.000 0.000 0.177 401 N C 1.638 177.181 175.510 0.056 0.000 1.018 401 N CA 1.187 54.273 53.050 0.061 0.000 0.878 401 N CB 0.140 38.662 38.487 0.058 0.000 0.997 401 N HN 0.747 nan 8.380 nan 0.000 0.433 402 T N -3.288 111.293 114.554 0.045 0.000 3.065 402 T HA 0.291 4.641 4.350 -0.000 0.000 0.252 402 T C 1.511 176.230 174.700 0.033 0.000 1.099 402 T CA 0.557 62.679 62.100 0.036 0.000 1.063 402 T CB 0.514 69.400 68.868 0.029 0.000 0.948 402 T HN 0.258 nan 8.240 nan 0.000 0.506 403 G N 1.707 110.530 108.800 0.038 0.000 2.175 403 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.244 403 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.244 403 G C 0.892 175.813 174.900 0.035 0.000 0.982 403 G CA 0.494 45.615 45.100 0.035 0.000 0.641 403 G HN 0.608 nan 8.290 nan 0.000 0.527 404 R N 0.789 121.310 120.500 0.035 0.000 2.070 404 R HA -0.040 4.300 4.340 -0.000 0.000 0.233 404 R C 2.619 178.944 176.300 0.042 0.000 1.137 404 R CA 2.308 58.429 56.100 0.035 0.000 0.945 404 R CB -0.460 29.859 30.300 0.032 0.000 0.845 404 R HN 0.398 nan 8.270 nan 0.000 0.430 405 S N 0.441 116.168 115.700 0.045 0.000 2.368 405 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 405 S C 1.996 176.631 174.600 0.058 0.000 1.029 405 S CA 1.078 59.309 58.200 0.051 0.000 0.988 405 S CB -0.207 63.022 63.200 0.048 0.000 0.838 405 S HN 0.563 nan 8.310 nan 0.000 0.462 406 A N 1.633 124.483 122.820 0.050 0.000 1.908 406 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 406 A C 2.108 179.724 177.584 0.053 0.000 1.181 406 A CA 1.743 53.809 52.037 0.048 0.000 0.627 406 A CB -0.500 18.523 19.000 0.039 0.000 0.818 406 A HN 0.393 nan 8.150 nan 0.000 0.445 407 R N -1.364 119.165 120.500 0.048 0.000 2.115 407 R HA -0.027 4.312 4.340 -0.000 0.000 0.230 407 R C 1.969 178.302 176.300 0.056 0.000 1.111 407 R CA 1.157 57.283 56.100 0.043 0.000 0.976 407 R CB -0.285 30.035 30.300 0.033 0.000 0.870 407 R HN 0.465 nan 8.270 nan 0.000 0.445 408 L N -0.193 121.076 121.223 0.075 0.000 2.072 408 L HA -0.054 4.286 4.340 -0.000 0.000 0.205 408 L C 1.841 178.831 176.870 0.199 0.000 1.079 408 L CA 1.447 56.356 54.840 0.115 0.000 0.752 408 L CB -0.280 41.851 42.059 0.121 0.000 0.906 408 L HN -0.046 nan 8.230 nan 0.000 0.436 409 V N 0.138 120.154 119.914 0.171 0.000 2.295 409 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 409 V C 2.784 178.995 176.094 0.196 0.000 1.049 409 V CA 1.581 64.001 62.300 0.199 0.000 1.024 409 V CB -1.347 30.538 31.823 0.104 0.000 0.648 409 V HN 0.565 nan 8.190 nan 0.000 0.447 410 A N -0.310 122.579 122.820 0.115 0.000 2.024 410 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 410 A C 2.320 179.948 177.584 0.073 0.000 1.164 410 A CA 2.160 54.245 52.037 0.080 0.000 0.643 410 A CB -0.546 18.482 19.000 0.047 0.000 0.806 410 A HN 0.567 nan 8.150 nan 0.000 0.451 411 K N -1.469 118.967 120.400 0.059 0.000 2.097 411 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 411 K C 1.377 177.934 176.600 -0.072 0.000 1.049 411 K CA 1.663 57.923 56.287 -0.045 0.000 0.933 411 K CB -0.310 32.101 32.500 -0.149 0.000 0.717 411 K HN 0.555 nan 8.250 nan 0.000 0.442 412 Y N 0.932 121.327 120.300 0.158 0.000 2.583 412 Y HA 0.096 4.646 4.550 -0.000 0.000 0.293 412 Y C -0.034 176.063 175.900 0.329 0.000 1.157 412 Y CA 0.375 58.645 58.100 0.283 0.000 1.315 412 Y CB 0.250 38.925 38.460 0.357 0.000 1.021 412 Y HN -0.013 nan 8.280 nan 0.000 0.536 413 R N -0.919 119.746 120.500 0.276 0.000 2.994 413 R HA -0.146 4.194 4.340 -0.000 0.000 0.267 413 R C -3.051 173.386 176.300 0.230 0.000 0.914 413 R CA 0.059 56.272 56.100 0.188 0.000 0.668 413 R CB -2.022 28.371 30.300 0.154 0.000 1.524 413 R HN 0.240 nan 8.270 nan 0.000 0.478 414 P HA 0.053 nan 4.420 nan 0.000 0.274 414 P C 0.328 177.527 177.300 -0.168 0.000 1.231 414 P CA -0.412 62.608 63.100 -0.133 0.000 0.790 414 P CB 0.466 32.067 31.700 -0.165 0.000 0.951 415 N N 0.933 119.406 118.700 -0.377 0.000 2.623 415 N HA 0.092 4.832 4.740 -0.000 0.000 0.263 415 N C -0.570 174.815 175.510 -0.208 0.000 1.218 415 N CA -0.426 52.513 53.050 -0.185 0.000 0.949 415 N CB -1.141 37.282 38.487 -0.107 0.000 1.270 415 N HN 0.407 nan 8.380 nan 0.000 0.507 416 C N -3.652 115.500 119.300 -0.246 0.000 3.239 416 C HA 0.694 5.154 4.460 -0.000 0.000 0.317 416 C C -3.087 171.650 174.990 -0.423 0.000 1.310 416 C CA -1.898 56.924 59.018 -0.327 0.000 1.371 416 C CB 1.195 28.763 27.740 -0.286 0.000 1.714 416 C HN 0.049 nan 8.230 nan 0.000 0.473 417 P HA 0.388 nan 4.420 nan 0.000 0.267 417 P C -0.768 176.318 177.300 -0.357 0.000 1.200 417 P CA 0.332 62.912 63.100 -0.867 0.000 0.772 417 P CB 0.290 31.021 31.700 -1.614 0.000 0.855 418 I N 2.245 122.724 120.570 -0.153 0.000 2.378 418 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 418 I C -0.466 175.669 176.117 0.029 0.000 0.992 418 I CA -0.894 60.381 61.300 -0.041 0.000 1.154 418 I CB 1.776 39.777 38.000 0.000 0.000 1.315 418 I HN -0.052 nan 8.210 nan 0.000 0.448 419 V N 5.813 125.756 119.914 0.048 0.000 2.357 419 V HA 0.227 4.347 4.120 -0.000 0.000 0.284 419 V C -0.291 175.810 176.094 0.010 0.000 1.018 419 V CA -0.591 61.748 62.300 0.065 0.000 0.841 419 V CB 1.628 33.547 31.823 0.159 0.000 0.991 419 V HN 0.856 nan 8.190 nan 0.000 0.437 420 C N 6.717 126.005 119.300 -0.020 0.000 2.307 420 C HA 0.729 5.189 4.460 -0.000 0.000 0.340 420 C C 0.042 175.015 174.990 -0.028 0.000 1.275 420 C CA -0.221 58.791 59.018 -0.010 0.000 1.811 420 C CB 0.306 28.051 27.740 0.007 0.000 2.372 420 C HN 0.697 nan 8.230 nan 0.000 0.531 421 V N 7.365 127.272 119.914 -0.012 0.000 2.347 421 V HA 0.492 4.612 4.120 -0.000 0.000 0.280 421 V C 0.373 176.484 176.094 0.028 0.000 1.021 421 V CA -0.019 62.279 62.300 -0.004 0.000 0.847 421 V CB 1.485 33.284 31.823 -0.040 0.000 0.990 421 V HN 1.029 nan 8.190 nan 0.000 0.444 422 T N 1.515 116.127 114.554 0.097 0.000 2.924 422 T HA 0.392 4.742 4.350 -0.000 0.000 0.291 422 T C 0.947 175.793 174.700 0.243 0.000 1.045 422 T CA -0.096 62.091 62.100 0.144 0.000 1.015 422 T CB 1.803 70.766 68.868 0.160 0.000 1.103 422 T HN 0.727 nan 8.240 nan 0.000 0.496 423 T N -1.523 113.171 114.554 0.233 0.000 3.069 423 T HA 0.241 4.591 4.350 -0.000 0.000 0.252 423 T C 0.526 175.487 174.700 0.435 0.000 1.053 423 T CA -0.273 62.002 62.100 0.291 0.000 0.964 423 T CB 0.044 69.041 68.868 0.214 0.000 1.005 423 T HN 0.380 nan 8.240 nan 0.000 0.532 424 R N 0.821 121.511 120.500 0.317 0.000 2.310 424 R HA 0.449 4.789 4.340 -0.000 0.000 0.324 424 R C 0.123 176.452 176.300 0.047 0.000 0.955 424 R CA -0.753 55.451 56.100 0.173 0.000 0.830 424 R CB 1.436 31.789 30.300 0.090 0.000 1.154 424 R HN -0.009 nan 8.270 nan 0.000 0.458 425 L N 2.957 124.056 121.223 -0.207 0.000 2.265 425 L HA -0.158 4.182 4.340 -0.000 0.000 0.215 425 L C 2.237 178.993 176.870 -0.190 0.000 1.117 425 L CA 1.851 56.441 54.840 -0.416 0.000 0.782 425 L CB -0.427 41.233 42.059 -0.665 0.000 0.914 425 L HN 0.646 nan 8.230 nan 0.000 0.441 426 Q N -1.897 117.835 119.800 -0.113 0.000 2.245 426 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 426 Q C 1.753 177.729 176.000 -0.039 0.000 0.955 426 Q CA 1.581 57.340 55.803 -0.073 0.000 0.870 426 Q CB 0.137 28.841 28.738 -0.057 0.000 0.945 426 Q HN 0.420 nan 8.270 nan 0.000 0.461 427 T N -0.469 114.075 114.554 -0.016 0.000 2.857 427 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 427 T C 1.802 176.506 174.700 0.005 0.000 1.048 427 T CA 1.142 63.247 62.100 0.009 0.000 1.139 427 T CB -0.328 68.563 68.868 0.038 0.000 0.874 427 T HN 0.426 nan 8.240 nan 0.000 0.455 428 C N 1.376 120.672 119.300 -0.005 0.000 2.425 428 C HA -0.014 4.446 4.460 -0.000 0.000 0.277 428 C C 2.854 177.835 174.990 -0.016 0.000 1.280 428 C CA 0.487 59.500 59.018 -0.008 0.000 1.744 428 C CB -0.947 26.779 27.740 -0.024 0.000 1.989 428 C HN 0.535 nan 8.230 nan 0.000 0.491 429 R N 0.189 120.669 120.500 -0.034 0.000 2.075 429 R HA -0.082 4.258 4.340 -0.000 0.000 0.226 429 R C 2.309 178.602 176.300 -0.011 0.000 1.114 429 R CA 1.024 57.106 56.100 -0.029 0.000 0.972 429 R CB -0.350 29.920 30.300 -0.050 0.000 0.869 429 R HN 0.653 nan 8.270 nan 0.000 0.437 430 Q N 0.541 120.335 119.800 -0.010 0.000 2.224 430 Q HA -0.040 4.300 4.340 -0.000 0.000 0.203 430 Q C 1.853 177.863 176.000 0.018 0.000 0.970 430 Q CA 0.851 56.657 55.803 0.005 0.000 0.865 430 Q CB 0.084 28.824 28.738 0.002 0.000 0.922 430 Q HN 0.329 nan 8.270 nan 0.000 0.445 431 L N 0.965 122.198 121.223 0.016 0.000 2.622 431 L HA -0.066 4.274 4.340 -0.000 0.000 0.233 431 L C 1.193 178.079 176.870 0.026 0.000 1.156 431 L CA -0.090 54.764 54.840 0.023 0.000 0.866 431 L CB -0.144 41.929 42.059 0.023 0.000 0.980 431 L HN 0.183 nan 8.230 nan 0.000 0.448 432 N N 0.650 119.365 118.700 0.025 0.000 2.512 432 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 432 N C 1.548 177.079 175.510 0.035 0.000 1.073 432 N CA 0.909 53.976 53.050 0.030 0.000 0.911 432 N CB 0.058 38.561 38.487 0.026 0.000 0.964 432 N HN 0.542 nan 8.380 nan 0.000 0.447 433 I N -3.901 116.692 120.570 0.039 0.000 3.956 433 I HA 0.241 4.411 4.170 -0.000 0.000 0.333 433 I C -0.306 175.823 176.117 0.019 0.000 1.302 433 I CA 0.012 61.335 61.300 0.039 0.000 1.122 433 I CB 0.143 38.181 38.000 0.063 0.000 1.013 433 I HN -0.293 nan 8.210 nan 0.000 0.405 434 T N 3.388 117.954 114.554 0.020 0.000 2.749 434 T HA 0.160 4.510 4.350 -0.000 0.000 0.287 434 T C -0.095 174.612 174.700 0.012 0.000 0.970 434 T CA -0.274 61.834 62.100 0.014 0.000 0.980 434 T CB 1.174 70.055 68.868 0.022 0.000 0.924 434 T HN 0.278 nan 8.240 nan 0.000 0.456 435 Q N 2.275 122.073 119.800 -0.004 0.000 2.361 435 Q HA 0.169 4.509 4.340 -0.000 0.000 0.276 435 Q C 1.076 177.084 176.000 0.015 0.000 1.022 435 Q CA 1.217 57.012 55.803 -0.014 0.000 0.898 435 Q CB 0.289 28.999 28.738 -0.047 0.000 1.246 435 Q HN 1.063 nan 8.270 nan 0.000 0.410 436 G N 2.356 111.180 108.800 0.040 0.000 2.155 436 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 436 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 436 G C -0.253 174.745 174.900 0.164 0.000 0.983 436 G CA 0.320 45.505 45.100 0.142 0.000 0.676 436 G HN 0.577 nan 8.290 nan 0.000 0.528 437 V N -0.436 119.551 119.914 0.121 0.000 2.864 437 V HA 0.764 4.884 4.120 -0.000 0.000 0.314 437 V C -0.040 176.131 176.094 0.129 0.000 1.073 437 V CA -0.832 61.532 62.300 0.106 0.000 0.956 437 V CB 2.080 33.939 31.823 0.060 0.000 1.023 437 V HN 0.335 nan 8.190 nan 0.000 0.435 438 E N 1.095 121.369 120.200 0.123 0.000 2.275 438 E HA 0.535 4.885 4.350 -0.000 0.000 0.270 438 E C -1.386 175.180 176.600 -0.057 0.000 0.882 438 E CA -0.466 55.997 56.400 0.105 0.000 0.758 438 E CB 2.345 32.227 29.700 0.304 0.000 1.195 438 E HN 0.657 nan 8.360 nan 0.000 0.419 439 S N 1.236 116.879 115.700 -0.095 0.000 2.525 439 S HA 0.492 4.962 4.470 -0.000 0.000 0.290 439 S C -0.489 173.964 174.600 -0.246 0.000 1.152 439 S CA -0.727 57.396 58.200 -0.128 0.000 1.072 439 S CB 1.486 64.669 63.200 -0.028 0.000 1.027 439 S HN 0.237 nan 8.310 nan 0.000 0.500 440 V N 3.684 123.478 119.914 -0.200 0.000 2.407 440 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 440 V C -0.766 175.379 176.094 0.084 0.000 1.018 440 V CA -0.750 61.457 62.300 -0.155 0.000 0.842 440 V CB 1.014 32.705 31.823 -0.221 0.000 0.996 440 V HN 0.832 nan 8.190 nan 0.000 0.426 441 F N 6.237 126.178 119.950 -0.014 0.000 2.438 441 F HA 0.558 5.085 4.527 -0.000 0.000 0.356 441 F C -0.690 175.171 175.800 0.101 0.000 1.099 441 F CA -1.371 56.652 58.000 0.038 0.000 1.185 441 F CB 0.757 39.762 39.000 0.009 0.000 1.115 441 F HN 0.426 nan 8.300 nan 0.000 0.526 442 F N 6.660 126.233 119.950 -0.628 0.000 2.375 442 F HA 0.262 4.789 4.527 -0.000 0.000 0.361 442 F C -0.209 175.015 175.800 -0.959 0.000 1.117 442 F CA -0.874 56.760 58.000 -0.609 0.000 1.037 442 F CB 0.325 39.175 39.000 -0.250 0.000 1.192 442 F HN 0.396 nan 8.300 nan 0.000 0.452 443 D N 5.236 124.838 120.400 -1.331 0.000 2.383 443 D HA 0.189 4.829 4.640 -0.000 0.000 0.245 443 D C 1.011 176.977 176.300 -0.556 0.000 1.263 443 D CA 0.377 53.851 54.000 -0.876 0.000 0.936 443 D CB 1.322 41.781 40.800 -0.569 0.000 1.053 443 D HN 0.717 nan 8.370 nan 0.000 0.507 444 A N 3.868 126.568 122.820 -0.200 0.000 2.015 444 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 444 A C 1.687 179.213 177.584 -0.096 0.000 1.163 444 A CA 1.036 53.067 52.037 -0.009 0.000 0.646 444 A CB 0.082 19.220 19.000 0.229 0.000 0.806 444 A HN 0.437 nan 8.150 nan 0.000 0.448 445 D N -0.628 119.722 120.400 -0.084 0.000 2.137 445 D HA -0.065 4.575 4.640 -0.000 0.000 0.202 445 D C 1.833 178.052 176.300 -0.135 0.000 0.970 445 D CA 1.462 55.408 54.000 -0.090 0.000 0.837 445 D CB -0.155 40.632 40.800 -0.020 0.000 0.981 445 D HN 0.542 nan 8.370 nan 0.000 0.475 446 K N 0.010 120.311 120.400 -0.164 0.000 2.459 446 K HA 0.137 4.457 4.320 -0.000 0.000 0.193 446 K C 0.947 177.408 176.600 -0.232 0.000 1.030 446 K CA 0.439 56.621 56.287 -0.175 0.000 1.026 446 K CB 0.238 32.641 32.500 -0.162 0.000 0.809 446 K HN 0.065 nan 8.250 nan 0.000 0.504 447 L N -0.305 120.739 121.223 -0.298 0.000 3.410 447 L HA 0.382 4.722 4.340 -0.000 0.000 0.309 447 L C 0.052 176.794 176.870 -0.213 0.000 1.254 447 L CA -0.365 54.285 54.840 -0.317 0.000 1.048 447 L CB 1.153 42.881 42.059 -0.553 0.000 1.442 447 L HN 0.229 nan 8.230 nan 0.000 0.615 448 G N -0.051 108.631 108.800 -0.197 0.000 2.750 448 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.686 448 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.686 448 G C 0.358 175.233 174.900 -0.042 0.000 1.395 448 G CA -0.307 44.681 45.100 -0.187 0.000 0.918 448 G HN 0.285 nan 8.290 nan 0.000 0.594 449 H N 1.218 120.332 119.070 0.072 0.000 2.466 449 H HA -0.099 4.457 4.556 -0.000 0.000 0.297 449 H C 1.818 177.216 175.328 0.117 0.000 1.113 449 H CA 2.091 58.197 56.048 0.097 0.000 1.273 449 H CB -0.064 29.729 29.762 0.051 0.000 1.371 449 H HN 1.012 nan 8.280 nan 0.000 0.528 450 D N 0.908 121.441 120.400 0.221 0.000 2.746 450 D HA -0.169 4.471 4.640 -0.000 0.000 0.236 450 D C -0.768 175.580 176.300 0.080 0.000 1.129 450 D CA 0.453 54.563 54.000 0.183 0.000 0.691 450 D CB -1.397 39.496 40.800 0.156 0.000 1.077 450 D HN 0.540 nan 8.370 nan 0.000 0.432 451 E N -0.483 119.770 120.200 0.088 0.000 2.414 451 E HA 0.374 4.724 4.350 -0.000 0.000 0.263 451 E C 1.695 178.296 176.600 0.001 0.000 1.000 451 E CA 0.641 57.057 56.400 0.028 0.000 0.914 451 E CB 0.492 30.218 29.700 0.042 0.000 0.948 451 E HN 0.531 nan 8.360 nan 0.000 0.444 452 G N 2.794 111.567 108.800 -0.045 0.000 2.238 452 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.217 452 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.217 452 G C 0.425 175.265 174.900 -0.100 0.000 0.996 452 G CA 0.005 45.072 45.100 -0.055 0.000 0.632 452 G HN 0.573 nan 8.290 nan 0.000 0.503 453 K N -0.463 119.862 120.400 -0.126 0.000 3.020 453 K HA -0.229 4.091 4.320 -0.000 0.000 0.266 453 K C 1.169 177.659 176.600 -0.183 0.000 1.067 453 K CA 1.238 57.415 56.287 -0.184 0.000 0.780 453 K CB -0.571 31.782 32.500 -0.244 0.000 1.220 453 K HN 0.483 nan 8.250 nan 0.000 0.483 454 E N -0.397 119.688 120.200 -0.191 0.000 2.112 454 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 454 E C 1.448 177.889 176.600 -0.265 0.000 0.979 454 E CA 1.295 57.548 56.400 -0.244 0.000 0.814 454 E CB -0.068 29.455 29.700 -0.295 0.000 0.762 454 E HN 0.611 nan 8.360 nan 0.000 0.460 455 H N 0.189 119.198 119.070 -0.100 0.000 2.389 455 H HA 0.095 4.651 4.556 -0.000 0.000 0.299 455 H C 2.225 177.453 175.328 -0.167 0.000 1.081 455 H CA 1.203 57.220 56.048 -0.052 0.000 1.345 455 H CB 0.154 29.975 29.762 0.098 0.000 1.393 455 H HN -0.038 nan 8.280 nan 0.000 0.520 456 R N 0.079 120.363 120.500 -0.360 0.000 2.075 456 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 456 R C 2.211 178.408 176.300 -0.173 0.000 1.126 456 R CA 1.201 57.019 56.100 -0.470 0.000 0.963 456 R CB -0.226 29.698 30.300 -0.626 0.000 0.858 456 R HN 0.150 nan 8.270 nan 0.000 0.435 457 V N 0.974 120.806 119.914 -0.137 0.000 2.343 457 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 457 V C 2.426 178.509 176.094 -0.018 0.000 1.051 457 V CA 1.996 64.255 62.300 -0.067 0.000 1.036 457 V CB -0.707 31.075 31.823 -0.068 0.000 0.654 457 V HN 0.410 nan 8.190 nan 0.000 0.451 458 A N 0.009 122.821 122.820 -0.013 0.000 1.902 458 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 458 A C 2.442 180.069 177.584 0.073 0.000 1.181 458 A CA 2.098 54.153 52.037 0.030 0.000 0.623 458 A CB -0.793 18.230 19.000 0.038 0.000 0.818 458 A HN 0.569 nan 8.150 nan 0.000 0.443 459 A N -0.442 122.434 122.820 0.093 0.000 1.877 459 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 459 A C 2.439 180.105 177.584 0.138 0.000 1.186 459 A CA 2.025 54.145 52.037 0.138 0.000 0.620 459 A CB -1.446 17.669 19.000 0.191 0.000 0.822 459 A HN 0.750 nan 8.150 nan 0.000 0.443 460 G N -0.693 108.161 108.800 0.091 0.000 2.418 460 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.217 460 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.217 460 G C 1.483 176.484 174.900 0.168 0.000 1.158 460 G CA 1.276 46.443 45.100 0.112 0.000 0.771 460 G HN 0.342 nan 8.290 nan 0.000 0.545 461 V N 1.849 121.831 119.914 0.113 0.000 2.427 461 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 461 V C 2.751 178.907 176.094 0.104 0.000 1.051 461 V CA 2.245 64.605 62.300 0.101 0.000 1.048 461 V CB -0.421 31.437 31.823 0.059 0.000 0.666 461 V HN 0.803 nan 8.190 nan 0.000 0.456 462 E N 0.253 120.520 120.200 0.111 0.000 2.106 462 E HA -0.284 4.066 4.350 -0.000 0.000 0.192 462 E C 2.189 178.848 176.600 0.098 0.000 0.984 462 E CA 1.669 58.122 56.400 0.088 0.000 0.806 462 E CB -0.554 29.202 29.700 0.094 0.000 0.750 462 E HN 0.525 nan 8.360 nan 0.000 0.458 463 F N 1.984 121.950 119.950 0.028 0.000 2.113 463 F HA -0.027 4.500 4.527 -0.000 0.000 0.297 463 F C 2.408 178.203 175.800 -0.008 0.000 1.103 463 F CA 1.647 59.661 58.000 0.023 0.000 1.248 463 F CB -0.415 38.623 39.000 0.064 0.000 0.999 463 F HN 0.125 nan 8.300 nan 0.000 0.475 464 A N 0.047 122.973 122.820 0.176 0.000 1.933 464 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 464 A C 2.297 179.817 177.584 -0.106 0.000 1.175 464 A CA 1.922 54.031 52.037 0.119 0.000 0.628 464 A CB -0.809 18.337 19.000 0.243 0.000 0.814 464 A HN 0.474 nan 8.150 nan 0.000 0.444 465 K N 0.104 120.466 120.400 -0.063 0.000 2.062 465 K HA -0.108 4.212 4.320 -0.000 0.000 0.205 465 K C 2.253 178.755 176.600 -0.163 0.000 1.051 465 K CA 1.502 57.737 56.287 -0.087 0.000 0.941 465 K CB -0.143 32.337 32.500 -0.033 0.000 0.719 465 K HN 0.616 nan 8.250 nan 0.000 0.440 466 S N 0.189 115.772 115.700 -0.196 0.000 2.481 466 S HA 0.007 4.477 4.470 -0.000 0.000 0.231 466 S C 1.570 175.956 174.600 -0.357 0.000 0.996 466 S CA 0.568 58.633 58.200 -0.224 0.000 0.942 466 S CB 0.073 63.168 63.200 -0.176 0.000 0.768 466 S HN 0.145 nan 8.310 nan 0.000 0.520 467 K N 0.695 120.754 120.400 -0.569 0.000 2.400 467 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 467 K C 1.338 177.517 176.600 -0.702 0.000 1.033 467 K CA 0.659 56.476 56.287 -0.784 0.000 1.021 467 K CB -0.087 31.621 32.500 -1.320 0.000 0.808 467 K HN 0.606 nan 8.250 nan 0.000 0.505 468 G N 1.211 109.731 108.800 -0.467 0.000 2.132 468 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.234 468 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.234 468 G C 0.515 175.337 174.900 -0.129 0.000 0.989 468 G CA 0.255 45.205 45.100 -0.249 0.000 0.676 468 G HN 0.187 nan 8.290 nan 0.000 0.522 469 Y N -0.188 120.065 120.300 -0.077 0.000 2.206 469 Y HA 0.325 4.875 4.550 -0.000 0.000 0.292 469 Y C 1.914 177.777 175.900 -0.063 0.000 1.123 469 Y CA 0.693 58.744 58.100 -0.081 0.000 1.142 469 Y CB -0.505 37.894 38.460 -0.102 0.000 1.006 469 Y HN 0.729 nan 8.280 nan 0.000 0.518 470 V N -0.464 119.506 119.914 0.093 0.000 2.914 470 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 470 V C -0.855 175.239 176.094 -0.001 0.000 1.084 470 V CA -1.107 61.218 62.300 0.041 0.000 0.963 470 V CB 1.839 33.691 31.823 0.048 0.000 1.025 470 V HN 0.275 nan 8.190 nan 0.000 0.432 471 Q N 0.570 120.363 119.800 -0.013 0.000 2.501 471 Q HA 0.547 4.887 4.340 -0.000 0.000 0.288 471 Q C -0.742 175.238 176.000 -0.034 0.000 1.051 471 Q CA -0.836 54.952 55.803 -0.026 0.000 0.788 471 Q CB 1.684 30.404 28.738 -0.029 0.000 1.469 471 Q HN 0.681 nan 8.270 nan 0.000 0.416 472 T N 1.130 115.663 114.554 -0.035 0.000 2.819 472 T HA 0.226 4.576 4.350 -0.000 0.000 0.282 472 T C 1.156 175.817 174.700 -0.065 0.000 1.013 472 T CA 1.659 63.733 62.100 -0.043 0.000 1.159 472 T CB -0.210 68.636 68.868 -0.036 0.000 1.007 472 T HN 1.081 nan 8.240 nan 0.000 0.514 473 G N 3.136 111.881 108.800 -0.092 0.000 2.232 473 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.226 473 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.226 473 G C -0.092 174.675 174.900 -0.221 0.000 0.996 473 G CA -0.181 44.831 45.100 -0.146 0.000 0.626 473 G HN 0.681 nan 8.290 nan 0.000 0.509 474 D N -0.102 120.209 120.400 -0.148 0.000 2.329 474 D HA 0.542 5.182 4.640 -0.000 0.000 0.246 474 D C -0.146 176.087 176.300 -0.112 0.000 1.111 474 D CA 0.076 53.996 54.000 -0.133 0.000 0.941 474 D CB 0.536 41.312 40.800 -0.039 0.000 1.169 474 D HN 0.115 nan 8.370 nan 0.000 0.441 475 Y N 0.012 120.300 120.300 -0.020 0.000 2.323 475 Y HA 0.311 4.861 4.550 -0.000 0.000 0.331 475 Y C 0.284 176.166 175.900 -0.029 0.000 1.092 475 Y CA -0.870 57.216 58.100 -0.024 0.000 1.150 475 Y CB 1.475 39.917 38.460 -0.029 0.000 1.200 475 Y HN 0.211 nan 8.280 nan 0.000 0.472 476 C N 4.424 123.820 119.300 0.160 0.000 2.446 476 C HA 0.736 5.196 4.460 -0.000 0.000 0.329 476 C C -1.005 174.005 174.990 0.034 0.000 1.166 476 C CA -0.715 58.344 59.018 0.068 0.000 1.341 476 C CB -0.440 27.335 27.740 0.058 0.000 1.970 476 C HN 0.609 nan 8.230 nan 0.000 0.452 477 V N 7.100 127.011 119.914 -0.005 0.000 2.432 477 V HA 0.396 4.516 4.120 -0.000 0.000 0.271 477 V C 0.187 176.274 176.094 -0.012 0.000 1.046 477 V CA -0.114 62.171 62.300 -0.025 0.000 0.945 477 V CB 1.292 33.081 31.823 -0.057 0.000 0.992 477 V HN 0.719 nan 8.190 nan 0.000 0.471 478 V N 6.454 126.365 119.914 -0.005 0.000 2.483 478 V HA 0.538 4.658 4.120 -0.000 0.000 0.295 478 V C -0.040 176.061 176.094 0.011 0.000 1.035 478 V CA -0.520 61.783 62.300 0.005 0.000 0.896 478 V CB 1.869 33.696 31.823 0.006 0.000 0.986 478 V HN 0.579 nan 8.190 nan 0.000 0.447 479 I N 3.478 124.062 120.570 0.025 0.000 2.892 479 I HA 0.591 4.761 4.170 -0.000 0.000 0.306 479 I C -1.078 175.100 176.117 0.102 0.000 1.078 479 I CA -0.487 60.836 61.300 0.039 0.000 1.032 479 I CB 2.206 40.218 38.000 0.021 0.000 1.229 479 I HN 0.910 nan 8.210 nan 0.000 0.435 480 H N 4.107 123.167 119.070 -0.017 0.000 3.235 480 H HA 0.746 5.302 4.556 -0.000 0.000 0.324 480 H C -1.940 173.382 175.328 -0.010 0.000 1.059 480 H CA -0.456 55.582 56.048 -0.017 0.000 1.497 480 H CB 1.047 30.794 29.762 -0.025 0.000 1.986 480 H HN 0.764 nan 8.280 nan 0.000 0.444 490 N N 0.489 118.997 118.700 -0.321 0.000 3.997 490 N HA 0.456 5.196 4.740 -0.000 0.000 0.209 490 N C -1.640 173.753 175.510 -0.195 0.000 1.108 490 N CA 0.085 52.941 53.050 -0.322 0.000 1.020 490 N CB 1.644 40.038 38.487 -0.154 0.000 1.628 490 N HN 1.052 nan 8.380 nan 0.000 0.588 491 Q N 1.070 120.780 119.800 -0.151 0.000 2.686 491 Q HA 0.413 4.753 4.340 -0.000 0.000 0.266 491 Q C -1.953 174.047 176.000 -0.001 0.000 0.965 491 Q CA -0.425 55.367 55.803 -0.019 0.000 0.894 491 Q CB 1.174 29.963 28.738 0.086 0.000 1.583 491 Q HN 0.601 nan 8.270 nan 0.000 0.405 492 T N 2.728 117.281 114.554 -0.002 0.000 2.952 492 T HA 0.645 4.995 4.350 -0.000 0.000 0.305 492 T C -1.228 173.467 174.700 -0.008 0.000 1.064 492 T CA -0.726 61.369 62.100 -0.007 0.000 1.008 492 T CB 1.359 70.211 68.868 -0.026 0.000 1.078 492 T HN 0.428 nan 8.240 nan 0.000 0.459 493 R N 1.686 122.181 120.500 -0.008 0.000 2.771 493 R HA 0.632 4.972 4.340 -0.000 0.000 0.274 493 R C -1.155 175.133 176.300 -0.019 0.000 0.987 493 R CA -0.906 55.188 56.100 -0.010 0.000 0.908 493 R CB 2.394 32.693 30.300 -0.000 0.000 1.213 493 R HN 0.532 nan 8.270 nan 0.000 0.468 494 I N 4.424 124.980 120.570 -0.024 0.000 2.420 494 I HA 0.290 4.460 4.170 -0.000 0.000 0.282 494 I C -0.200 175.935 176.117 0.030 0.000 1.019 494 I CA -0.518 60.760 61.300 -0.036 0.000 1.130 494 I CB 1.212 39.136 38.000 -0.127 0.000 1.262 494 I HN 0.286 nan 8.210 nan 0.000 0.454 495 L N 5.672 126.939 121.223 0.074 0.000 2.416 495 L HA 0.530 4.870 4.340 -0.000 0.000 0.263 495 L C -0.573 176.418 176.870 0.202 0.000 1.065 495 L CA -0.989 53.913 54.840 0.103 0.000 0.798 495 L CB 0.960 43.056 42.059 0.061 0.000 1.267 495 L HN 0.369 nan 8.230 nan 0.000 0.467 496 L N 1.106 122.403 121.223 0.125 0.000 2.345 496 L HA 0.412 4.752 4.340 -0.000 0.000 0.274 496 L C -0.423 176.451 176.870 0.006 0.000 0.999 496 L CA -0.380 54.492 54.840 0.054 0.000 0.849 496 L CB 1.321 43.390 42.059 0.018 0.000 1.220 496 L HN 0.222 nan 8.230 nan 0.000 0.422 497 V N 4.603 124.513 119.914 -0.007 0.000 2.694 497 V HA 0.047 4.167 4.120 -0.000 0.000 0.306 497 V C 0.830 176.910 176.094 -0.024 0.000 1.054 497 V CA -0.015 62.280 62.300 -0.007 0.000 1.161 497 V CB -0.105 31.714 31.823 -0.006 0.000 0.916 497 V HN 0.737 nan 8.190 nan 0.000 0.490 498 E N 0.000 120.192 120.200 -0.013 0.000 2.725 498 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 498 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 498 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440