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 2a9j_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKYKLIMLRH GEGAWNKENR FCSWVDQKLN SEGMEEARNC GKQLKALNFE DATA SEQUENCE FDLVFTSVLN RSIHTAWLIL EELGQEWVPV ESSWRLNERH YGALIGLNRE DATA SEQUENCE QMALNHGEEQ VRLWRRSYNV TPPPIEESHP YYQEIYNDRR YKVCDVPLDQ DATA SEQUENCE LPRSESLKDV LERLLPYWNE RIAPEVLRGK TILISAHGNS SRALLKHLEG DATA SEQUENCE ISDEDIINIT LPTGVPILLE LDENLRAVGP HQFLGDQEAI QAAIKKVEDQ DATA SEQUENCE GKV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.554 174.600 -0.076 0.000 1.055 2 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 2 S CB 0.000 63.215 63.200 0.025 0.000 0.593 3 K N -0.509 119.803 120.400 -0.147 0.000 2.217 3 K HA 0.136 4.456 4.320 -0.000 0.000 0.202 3 K C -0.709 175.543 176.600 -0.580 0.000 1.051 3 K CA 0.933 56.978 56.287 -0.403 0.000 0.952 3 K CB -0.014 32.157 32.500 -0.549 0.000 0.736 3 K HN 0.615 nan 8.250 nan 0.000 0.453 4 Y N -1.070 119.260 120.300 0.049 0.000 2.553 4 Y HA 0.493 5.043 4.550 -0.000 0.000 0.347 4 Y C -0.274 175.680 175.900 0.090 0.000 1.019 4 Y CA -1.159 56.983 58.100 0.069 0.000 1.032 4 Y CB 2.063 40.573 38.460 0.084 0.000 1.284 4 Y HN -0.259 nan 8.280 nan 0.000 0.466 5 K N 2.194 122.768 120.400 0.291 0.000 2.468 5 K HA 0.872 5.192 4.320 -0.000 0.000 0.252 5 K C -1.871 174.900 176.600 0.285 0.000 0.932 5 K CA -0.698 55.739 56.287 0.249 0.000 0.794 5 K CB 1.637 34.268 32.500 0.219 0.000 1.241 5 K HN 0.777 nan 8.250 nan 0.000 0.428 6 L N -1.004 120.377 121.223 0.263 0.000 2.415 6 L HA 0.864 5.204 4.340 -0.000 0.000 0.256 6 L C -0.977 176.012 176.870 0.198 0.000 1.010 6 L CA -1.046 53.953 54.840 0.266 0.000 0.826 6 L CB 1.671 43.885 42.059 0.258 0.000 1.405 6 L HN 0.494 nan 8.230 nan 0.000 0.410 7 I N 3.231 123.913 120.570 0.187 0.000 2.433 7 I HA 0.625 4.795 4.170 -0.000 0.000 0.292 7 I C -0.172 175.961 176.117 0.026 0.000 1.001 7 I CA -0.335 60.999 61.300 0.058 0.000 1.119 7 I CB 1.718 39.718 38.000 -0.000 0.000 1.289 7 I HN 1.006 nan 8.210 nan 0.000 0.438 8 M N 7.237 126.831 119.600 -0.009 0.000 2.619 8 M HA 0.915 5.395 4.480 -0.000 0.000 0.297 8 M C -1.813 174.463 176.300 -0.040 0.000 1.229 8 M CA -0.778 54.508 55.300 -0.024 0.000 0.860 8 M CB 3.112 35.699 32.600 -0.021 0.000 1.741 8 M HN 0.354 nan 8.290 nan 0.000 0.462 9 L N -1.294 119.898 121.223 -0.051 0.000 2.775 9 L HA 0.691 5.031 4.340 -0.000 0.000 0.263 9 L C -1.327 175.493 176.870 -0.082 0.000 1.017 9 L CA -0.867 53.947 54.840 -0.043 0.000 0.891 9 L CB 1.816 43.851 42.059 -0.040 0.000 1.482 9 L HN 0.980 nan 8.230 nan 0.000 0.410 10 R N 0.031 120.474 120.500 -0.094 0.000 2.407 10 R HA 0.490 4.830 4.340 -0.000 0.000 0.303 10 R C -0.457 175.699 176.300 -0.239 0.000 0.981 10 R CA -0.587 55.390 56.100 -0.205 0.000 0.905 10 R CB 0.667 30.855 30.300 -0.185 0.000 1.099 10 R HN 1.006 nan 8.270 nan 0.000 0.459 11 H N 1.267 120.260 119.070 -0.127 0.000 2.871 11 H HA 0.219 4.775 4.556 -0.000 0.000 0.377 11 H C 0.515 175.816 175.328 -0.044 0.000 1.307 11 H CA 0.026 56.010 56.048 -0.107 0.000 1.449 11 H CB 0.139 29.810 29.762 -0.151 0.000 1.452 11 H HN 0.709 nan 8.280 nan 0.000 0.619 12 G N -0.614 108.292 108.800 0.178 0.000 2.634 12 G HA2 0.115 4.075 3.960 -0.000 0.000 0.255 12 G HA3 0.115 4.075 3.960 -0.000 0.000 0.255 12 G C -0.461 174.568 174.900 0.216 0.000 1.205 12 G CA -0.536 44.639 45.100 0.125 0.000 0.884 12 G HN 0.922 nan 8.290 nan 0.000 0.549 13 E N -0.839 119.431 120.200 0.116 0.000 2.467 13 E HA 0.309 4.659 4.350 -0.000 0.000 0.264 13 E C 0.598 177.264 176.600 0.109 0.000 1.020 13 E CA 0.422 56.890 56.400 0.114 0.000 0.945 13 E CB 0.226 29.965 29.700 0.064 0.000 0.942 13 E HN 0.506 nan 8.360 nan 0.000 0.449 14 G N 1.201 110.072 108.800 0.117 0.000 2.816 14 G HA2 0.495 4.455 3.960 -0.000 0.000 0.288 14 G HA3 0.495 4.455 3.960 -0.000 0.000 0.288 14 G C 0.310 175.271 174.900 0.102 0.000 1.334 14 G CA -0.044 45.101 45.100 0.074 0.000 0.978 14 G HN 0.631 nan 8.290 nan 0.000 0.493 15 A N -0.839 122.038 122.820 0.095 0.000 1.908 15 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 15 A C 1.918 179.687 177.584 0.309 0.000 1.181 15 A CA 1.730 53.867 52.037 0.167 0.000 0.627 15 A CB -0.592 18.506 19.000 0.162 0.000 0.818 15 A HN 0.641 nan 8.150 nan 0.000 0.445 16 W N -0.189 121.110 121.300 -0.001 0.000 2.518 16 W HA 0.020 4.680 4.660 -0.000 0.000 0.273 16 W C 2.652 179.165 176.519 -0.009 0.000 1.247 16 W CA 0.739 58.077 57.345 -0.012 0.000 1.288 16 W CB -1.250 28.198 29.460 -0.021 0.000 1.107 16 W HN 0.591 nan 8.180 nan 0.000 0.586 17 N N 0.958 119.802 118.700 0.240 0.000 2.309 17 N HA -0.145 4.595 4.740 -0.000 0.000 0.182 17 N C 1.666 177.224 175.510 0.080 0.000 1.018 17 N CA 2.607 55.746 53.050 0.148 0.000 0.876 17 N CB -0.646 37.934 38.487 0.155 0.000 0.972 17 N HN 0.330 nan 8.380 nan 0.000 0.434 18 K N 0.526 120.977 120.400 0.085 0.000 2.128 18 K HA 0.119 4.439 4.320 -0.000 0.000 0.202 18 K C 1.781 178.386 176.600 0.009 0.000 1.050 18 K CA 1.052 57.365 56.287 0.043 0.000 0.966 18 K CB -0.431 32.100 32.500 0.052 0.000 0.759 18 K HN 0.695 nan 8.250 nan 0.000 0.454 19 E N 0.403 120.606 120.200 0.006 0.000 2.511 19 E HA -0.053 4.297 4.350 -0.000 0.000 0.196 19 E C -0.160 176.363 176.600 -0.129 0.000 1.066 19 E CA 0.089 56.450 56.400 -0.066 0.000 0.871 19 E CB 0.022 29.658 29.700 -0.107 0.000 0.863 19 E HN 0.537 nan 8.360 nan 0.000 0.520 20 N N 1.378 120.012 118.700 -0.111 0.000 2.746 20 N HA -0.182 4.558 4.740 -0.000 0.000 0.250 20 N C -1.441 173.892 175.510 -0.295 0.000 1.055 20 N CA 0.595 53.544 53.050 -0.169 0.000 0.699 20 N CB -0.939 37.457 38.487 -0.152 0.000 0.919 20 N HN 0.126 nan 8.380 nan 0.000 0.548 21 R N 0.253 120.569 120.500 -0.306 0.000 2.599 21 R HA 0.388 4.728 4.340 -0.000 0.000 0.295 21 R C -0.326 175.844 176.300 -0.216 0.000 0.963 21 R CA -0.808 55.027 56.100 -0.441 0.000 0.883 21 R CB 0.685 30.490 30.300 -0.825 0.000 1.171 21 R HN 0.016 nan 8.270 nan 0.000 0.450 22 F N 1.326 121.198 119.950 -0.129 0.000 2.571 22 F HA -0.075 4.452 4.527 -0.000 0.000 0.390 22 F C 1.501 177.449 175.800 0.247 0.000 1.043 22 F CA -0.081 57.886 58.000 -0.055 0.000 1.164 22 F CB 0.336 39.151 39.000 -0.309 0.000 1.049 22 F HN 0.606 nan 8.300 nan 0.000 0.552 23 C N 1.774 121.398 119.300 0.540 0.000 2.543 23 C HA 0.116 4.576 4.460 -0.000 0.000 0.289 23 C C 2.201 177.357 174.990 0.276 0.000 1.368 23 C CA 1.185 60.505 59.018 0.503 0.000 1.778 23 C CB -0.577 27.354 27.740 0.319 0.000 2.155 23 C HN 1.078 nan 8.230 nan 0.000 0.529 24 S N -0.812 115.068 115.700 0.300 0.000 4.054 24 S HA -0.334 4.135 4.470 -0.000 0.000 0.618 24 S C 0.500 175.182 174.600 0.137 0.000 2.026 24 S CA 1.898 60.247 58.200 0.248 0.000 4.205 24 S CB -1.769 61.596 63.200 0.274 0.000 0.233 24 S HN 0.689 nan 8.310 nan 0.000 0.612 25 W N 2.712 123.840 121.300 -0.286 0.000 2.961 25 W HA 0.312 4.972 4.660 -0.000 0.000 0.240 25 W C 0.783 177.152 176.519 -0.250 0.000 1.305 25 W CA 0.306 57.450 57.345 -0.335 0.000 1.465 25 W CB -1.018 28.087 29.460 -0.592 0.000 1.135 25 W HN 0.346 nan 8.180 nan 0.000 0.688 26 V N 1.746 121.629 119.914 -0.053 0.000 2.521 26 V HA -0.111 4.009 4.120 -0.000 0.000 0.286 26 V C 0.636 176.595 176.094 -0.225 0.000 1.034 26 V CA -0.034 62.158 62.300 -0.180 0.000 1.045 26 V CB 0.767 32.312 31.823 -0.463 0.000 0.974 26 V HN -0.186 nan 8.190 nan 0.000 0.480 27 D N 3.736 124.028 120.400 -0.180 0.000 2.982 27 D HA 0.032 4.672 4.640 -0.000 0.000 0.238 27 D C 0.630 176.797 176.300 -0.223 0.000 1.168 27 D CA 0.006 53.898 54.000 -0.180 0.000 0.947 27 D CB -0.080 40.643 40.800 -0.128 0.000 1.147 27 D HN 0.455 nan 8.370 nan 0.000 0.450 28 Q N 0.800 120.409 119.800 -0.319 0.000 2.364 28 Q HA 0.119 4.459 4.340 -0.000 0.000 0.267 28 Q C 0.428 176.293 176.000 -0.225 0.000 0.999 28 Q CA 0.331 55.931 55.803 -0.338 0.000 0.886 28 Q CB 1.149 29.579 28.738 -0.514 0.000 1.243 28 Q HN 0.292 nan 8.270 nan 0.000 0.415 29 K N 1.380 121.674 120.400 -0.176 0.000 2.098 29 K HA 0.375 4.695 4.320 -0.000 0.000 0.244 29 K C 0.202 176.723 176.600 -0.132 0.000 1.014 29 K CA -0.573 55.625 56.287 -0.148 0.000 0.917 29 K CB 0.627 33.046 32.500 -0.135 0.000 1.072 29 K HN 0.399 nan 8.250 nan 0.000 0.477 30 L N 2.071 123.213 121.223 -0.135 0.000 2.452 30 L HA 0.055 4.395 4.340 -0.000 0.000 0.267 30 L C 0.566 177.398 176.870 -0.063 0.000 1.188 30 L CA -0.484 54.307 54.840 -0.083 0.000 0.821 30 L CB 0.143 42.156 42.059 -0.077 0.000 1.102 30 L HN 0.766 nan 8.230 nan 0.000 0.470 31 N N -0.940 117.748 118.700 -0.021 0.000 2.604 31 N HA 0.180 4.920 4.740 -0.000 0.000 0.297 31 N C 0.657 176.161 175.510 -0.010 0.000 1.266 31 N CA -0.285 52.757 53.050 -0.012 0.000 0.961 31 N CB 0.440 38.936 38.487 0.014 0.000 1.166 31 N HN 0.544 nan 8.380 nan 0.000 0.601 32 S N -0.702 114.995 115.700 -0.004 0.000 2.374 32 S HA -0.246 4.224 4.470 -0.000 0.000 0.227 32 S C 1.211 175.815 174.600 0.007 0.000 1.037 32 S CA 1.423 59.622 58.200 -0.001 0.000 1.024 32 S CB -0.726 62.476 63.200 0.003 0.000 0.861 32 S HN 0.645 nan 8.310 nan 0.000 0.456 33 E N 1.783 121.990 120.200 0.012 0.000 2.110 33 E HA 0.082 4.431 4.350 -0.000 0.000 0.193 33 E C 2.328 178.940 176.600 0.021 0.000 0.988 33 E CA 1.060 57.470 56.400 0.016 0.000 0.804 33 E CB -0.967 28.744 29.700 0.019 0.000 0.745 33 E HN 0.667 nan 8.360 nan 0.000 0.458 34 G N 0.318 109.133 108.800 0.025 0.000 2.408 34 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 34 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 34 G C 1.540 176.456 174.900 0.027 0.000 1.150 34 G CA 0.719 45.841 45.100 0.036 0.000 0.776 34 G HN 0.112 nan 8.290 nan 0.000 0.542 35 M N -0.058 119.549 119.600 0.012 0.000 2.117 35 M HA -0.027 4.453 4.480 -0.000 0.000 0.262 35 M C 2.414 178.729 176.300 0.023 0.000 1.065 35 M CA 1.530 56.838 55.300 0.013 0.000 1.114 35 M CB -0.138 32.462 32.600 0.000 0.000 1.361 35 M HN 0.189 nan 8.290 nan 0.000 0.408 36 E N 0.748 120.960 120.200 0.020 0.000 2.106 36 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 36 E C 1.658 178.273 176.600 0.024 0.000 0.984 36 E CA 1.405 57.819 56.400 0.022 0.000 0.806 36 E CB -0.012 29.699 29.700 0.018 0.000 0.750 36 E HN 0.456 nan 8.360 nan 0.000 0.458 37 E N -0.229 119.984 120.200 0.023 0.000 2.077 37 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 37 E C 2.032 178.646 176.600 0.023 0.000 0.989 37 E CA 0.992 57.404 56.400 0.021 0.000 0.800 37 E CB -0.220 29.492 29.700 0.019 0.000 0.746 37 E HN 0.358 nan 8.360 nan 0.000 0.452 38 A N 1.534 124.371 122.820 0.027 0.000 1.902 38 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 38 A C 2.080 179.685 177.584 0.034 0.000 1.181 38 A CA 1.319 53.372 52.037 0.028 0.000 0.623 38 A CB -0.391 18.630 19.000 0.035 0.000 0.818 38 A HN 0.082 nan 8.150 nan 0.000 0.443 39 R N -0.454 120.069 120.500 0.038 0.000 2.092 39 R HA -0.088 4.252 4.340 -0.000 0.000 0.231 39 R C 1.728 178.053 176.300 0.041 0.000 1.119 39 R CA 1.352 57.477 56.100 0.042 0.000 0.970 39 R CB -0.327 29.997 30.300 0.040 0.000 0.864 39 R HN 0.499 nan 8.270 nan 0.000 0.440 40 N N 0.357 119.078 118.700 0.035 0.000 2.244 40 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 40 N C 1.733 177.267 175.510 0.040 0.000 1.016 40 N CA 0.939 54.010 53.050 0.036 0.000 0.866 40 N CB -0.392 38.112 38.487 0.029 0.000 0.980 40 N HN 0.219 nan 8.380 nan 0.000 0.430 41 C N 0.260 119.581 119.300 0.035 0.000 2.432 41 C HA -0.025 4.435 4.460 -0.000 0.000 0.277 41 C C 2.780 177.800 174.990 0.050 0.000 1.249 41 C CA 0.927 59.965 59.018 0.034 0.000 1.725 41 C CB -1.337 26.412 27.740 0.016 0.000 2.028 41 C HN 0.522 nan 8.230 nan 0.000 0.477 42 G N 0.341 109.174 108.800 0.056 0.000 2.442 42 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.219 42 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.219 42 G C 1.700 176.653 174.900 0.089 0.000 1.141 42 G CA 0.732 45.880 45.100 0.081 0.000 0.763 42 G HN 0.631 nan 8.290 nan 0.000 0.554 43 K N -0.304 120.139 120.400 0.072 0.000 2.097 43 K HA -0.063 4.256 4.320 -0.000 0.000 0.205 43 K C 2.514 179.163 176.600 0.081 0.000 1.050 43 K CA 1.240 57.570 56.287 0.071 0.000 0.938 43 K CB -0.101 32.432 32.500 0.056 0.000 0.718 43 K HN 0.259 nan 8.250 nan 0.000 0.442 44 Q N 1.449 121.296 119.800 0.078 0.000 2.119 44 Q HA -0.061 4.279 4.340 -0.000 0.000 0.201 44 Q C 1.796 177.871 176.000 0.125 0.000 0.972 44 Q CA 1.405 57.260 55.803 0.088 0.000 0.847 44 Q CB -0.154 28.628 28.738 0.073 0.000 0.903 44 Q HN 0.282 nan 8.270 nan 0.000 0.433 45 L N 0.040 121.340 121.223 0.127 0.000 2.141 45 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 45 L C 2.503 179.524 176.870 0.252 0.000 1.094 45 L CA 1.353 56.309 54.840 0.194 0.000 0.763 45 L CB -0.403 41.753 42.059 0.162 0.000 0.908 45 L HN 0.222 nan 8.230 nan 0.000 0.437 46 K N 0.580 121.079 120.400 0.166 0.000 2.097 46 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 46 K C 2.091 178.755 176.600 0.106 0.000 1.050 46 K CA 1.142 57.506 56.287 0.128 0.000 0.938 46 K CB -0.041 32.519 32.500 0.099 0.000 0.718 46 K HN 0.242 nan 8.250 nan 0.000 0.442 47 A N 0.780 123.663 122.820 0.105 0.000 2.070 47 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 47 A C 1.606 179.241 177.584 0.084 0.000 1.159 47 A CA 0.974 53.060 52.037 0.082 0.000 0.656 47 A CB -0.248 18.799 19.000 0.077 0.000 0.800 47 A HN 0.332 nan 8.150 nan 0.000 0.453 48 L N -0.853 120.452 121.223 0.138 0.000 2.818 48 L HA 0.140 4.480 4.340 -0.000 0.000 0.243 48 L C -0.043 176.803 176.870 -0.040 0.000 1.185 48 L CA -0.261 54.647 54.840 0.113 0.000 0.988 48 L CB -0.216 42.027 42.059 0.306 0.000 1.292 48 L HN 0.343 nan 8.230 nan 0.000 0.519 49 N N -0.714 117.979 118.700 -0.011 0.000 2.741 49 N HA -0.230 4.510 4.740 -0.000 0.000 0.251 49 N C -0.212 175.183 175.510 -0.191 0.000 1.112 49 N CA 0.854 53.849 53.050 -0.092 0.000 0.750 49 N CB -1.804 36.601 38.487 -0.137 0.000 1.119 49 N HN 0.203 nan 8.380 nan 0.000 0.561 50 F N 1.627 121.483 119.950 -0.157 0.000 2.538 50 F HA 0.100 4.627 4.527 -0.000 0.000 0.371 50 F C 1.255 176.799 175.800 -0.428 0.000 1.087 50 F CA 0.435 58.215 58.000 -0.367 0.000 1.250 50 F CB 0.526 39.204 39.000 -0.536 0.000 1.110 50 F HN -0.089 nan 8.300 nan 0.000 0.570 51 E N 4.493 124.510 120.200 -0.305 0.000 2.331 51 E HA 0.224 4.573 4.350 -0.000 0.000 0.243 51 E C -1.034 175.435 176.600 -0.218 0.000 0.925 51 E CA -0.502 55.788 56.400 -0.183 0.000 0.760 51 E CB 0.872 30.542 29.700 -0.050 0.000 1.254 51 E HN 0.347 nan 8.360 nan 0.000 0.419 52 F N 1.499 121.469 119.950 0.032 0.000 2.459 52 F HA 0.089 4.616 4.527 -0.000 0.000 0.346 52 F C 1.513 177.260 175.800 -0.089 0.000 1.128 52 F CA 0.120 58.112 58.000 -0.013 0.000 1.268 52 F CB 0.771 39.737 39.000 -0.057 0.000 1.161 52 F HN 0.408 nan 8.300 nan 0.000 0.583 53 D N 1.075 121.566 120.400 0.151 0.000 2.423 53 D HA 0.160 4.800 4.640 -0.000 0.000 0.212 53 D C -0.370 175.926 176.300 -0.007 0.000 1.060 53 D CA 0.559 54.595 54.000 0.060 0.000 0.872 53 D CB 1.070 41.924 40.800 0.089 0.000 1.012 53 D HN 0.165 nan 8.370 nan 0.000 0.503 54 L N 0.613 121.827 121.223 -0.014 0.000 2.545 54 L HA 0.361 4.701 4.340 -0.000 0.000 0.258 54 L C -1.918 174.794 176.870 -0.263 0.000 0.942 54 L CA -0.809 53.921 54.840 -0.185 0.000 0.855 54 L CB 2.246 44.172 42.059 -0.222 0.000 1.374 54 L HN -0.324 nan 8.230 nan 0.000 0.411 55 V N 4.126 123.786 119.914 -0.422 0.000 2.604 55 V HA 0.588 4.708 4.120 -0.000 0.000 0.305 55 V C -0.883 174.911 176.094 -0.500 0.000 1.043 55 V CA -0.400 61.674 62.300 -0.377 0.000 0.888 55 V CB 1.761 33.413 31.823 -0.285 0.000 0.995 55 V HN 0.571 nan 8.190 nan 0.000 0.429 56 F N 2.464 122.383 119.950 -0.051 0.000 2.495 56 F HA 0.753 5.280 4.527 -0.000 0.000 0.327 56 F C 0.556 176.338 175.800 -0.029 0.000 1.103 56 F CA -0.367 57.642 58.000 0.015 0.000 0.949 56 F CB 2.406 41.464 39.000 0.096 0.000 1.142 56 F HN 0.612 nan 8.300 nan 0.000 0.457 57 T N -1.463 113.170 114.554 0.132 0.000 2.804 57 T HA 0.700 5.050 4.350 -0.000 0.000 0.290 57 T C -0.132 174.556 174.700 -0.020 0.000 1.099 57 T CA -0.646 61.449 62.100 -0.008 0.000 1.011 57 T CB 1.381 70.172 68.868 -0.128 0.000 1.291 57 T HN 0.602 nan 8.240 nan 0.000 0.523 58 S N -0.160 115.506 115.700 -0.056 0.000 2.666 58 S HA 0.467 4.937 4.470 -0.000 0.000 0.279 58 S C 1.267 175.795 174.600 -0.120 0.000 1.149 58 S CA -0.060 58.102 58.200 -0.062 0.000 1.020 58 S CB 0.429 63.685 63.200 0.093 0.000 1.127 58 S HN 1.590 nan 8.310 nan 0.000 0.537 59 V N -1.770 118.048 119.914 -0.159 0.000 3.542 59 V HA 0.452 4.571 4.120 -0.000 0.000 0.296 59 V C 0.023 175.971 176.094 -0.244 0.000 1.364 59 V CA -0.264 61.907 62.300 -0.215 0.000 1.118 59 V CB -1.250 30.418 31.823 -0.259 0.000 0.972 59 V HN 0.588 nan 8.190 nan 0.000 0.430 60 L N 3.299 124.409 121.223 -0.187 0.000 2.290 60 L HA 0.352 4.691 4.340 -0.000 0.000 0.284 60 L C 1.992 178.751 176.870 -0.186 0.000 1.078 60 L CA -0.031 54.704 54.840 -0.174 0.000 0.815 60 L CB 1.093 43.082 42.059 -0.116 0.000 1.162 60 L HN 0.397 nan 8.230 nan 0.000 0.435 61 N N 5.170 123.747 118.700 -0.204 0.000 2.192 61 N HA -0.274 4.465 4.740 -0.000 0.000 0.188 61 N C 1.517 176.912 175.510 -0.191 0.000 1.013 61 N CA 1.506 54.419 53.050 -0.228 0.000 0.863 61 N CB -0.107 38.311 38.487 -0.114 0.000 0.990 61 N HN 0.716 nan 8.380 nan 0.000 0.430 62 R N 0.948 121.331 120.500 -0.194 0.000 2.120 62 R HA -0.056 4.284 4.340 -0.000 0.000 0.234 62 R C 2.355 178.492 176.300 -0.271 0.000 1.123 62 R CA 1.770 57.715 56.100 -0.259 0.000 0.975 62 R CB -0.598 29.405 30.300 -0.495 0.000 0.866 62 R HN 0.385 nan 8.270 nan 0.000 0.446 63 S N 0.880 116.414 115.700 -0.276 0.000 2.414 63 S HA 0.005 4.475 4.470 -0.000 0.000 0.227 63 S C 2.039 176.455 174.600 -0.306 0.000 1.022 63 S CA 0.433 58.475 58.200 -0.263 0.000 0.958 63 S CB -0.265 62.748 63.200 -0.311 0.000 0.797 63 S HN 0.335 nan 8.310 nan 0.000 0.493 64 I N 1.308 121.618 120.570 -0.434 0.000 2.233 64 I HA -0.127 4.043 4.170 -0.000 0.000 0.243 64 I C 2.848 178.368 176.117 -0.995 0.000 1.093 64 I CA 1.346 62.191 61.300 -0.757 0.000 1.380 64 I CB -0.538 36.902 38.000 -0.933 0.000 1.067 64 I HN 0.341 nan 8.210 nan 0.000 0.413 65 H N 0.313 118.970 119.070 -0.688 0.000 2.421 65 H HA -0.112 4.444 4.556 -0.000 0.000 0.298 65 H C 2.368 177.592 175.328 -0.173 0.000 1.087 65 H CA 1.756 57.564 56.048 -0.399 0.000 1.330 65 H CB -0.252 29.382 29.762 -0.212 0.000 1.388 65 H HN 0.300 nan 8.280 nan 0.000 0.526 66 T N 0.657 115.165 114.554 -0.076 0.000 2.708 66 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 66 T C 2.317 176.991 174.700 -0.043 0.000 1.037 66 T CA 1.193 63.274 62.100 -0.032 0.000 1.146 66 T CB -0.318 68.529 68.868 -0.035 0.000 0.865 66 T HN 0.446 nan 8.240 nan 0.000 0.435 67 A N 0.928 123.673 122.820 -0.126 0.000 1.877 67 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 67 A C 2.101 179.729 177.584 0.073 0.000 1.186 67 A CA 1.361 53.340 52.037 -0.096 0.000 0.620 67 A CB -0.980 17.921 19.000 -0.166 0.000 0.822 67 A HN 0.573 nan 8.150 nan 0.000 0.443 68 W N 0.025 121.278 121.300 -0.077 0.000 2.338 68 W HA -0.085 4.575 4.660 -0.000 0.000 0.304 68 W C 2.104 178.611 176.519 -0.021 0.000 1.212 68 W CA 0.809 58.121 57.345 -0.055 0.000 1.264 68 W CB -1.345 28.090 29.460 -0.042 0.000 1.142 68 W HN 0.272 nan 8.180 nan 0.000 0.512 69 L N -0.634 120.731 121.223 0.236 0.000 2.093 69 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 69 L C 2.330 179.255 176.870 0.091 0.000 1.085 69 L CA 1.049 55.974 54.840 0.142 0.000 0.755 69 L CB -0.814 41.312 42.059 0.112 0.000 0.904 69 L HN -0.124 nan 8.230 nan 0.000 0.435 70 I N -0.298 120.311 120.570 0.065 0.000 2.179 70 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 70 I C 2.414 178.563 176.117 0.055 0.000 1.088 70 I CA 1.413 62.737 61.300 0.041 0.000 1.357 70 I CB -0.226 37.762 38.000 -0.020 0.000 1.051 70 I HN 0.212 nan 8.210 nan 0.000 0.409 71 L N 0.329 121.577 121.223 0.041 0.000 2.083 71 L HA -0.242 4.097 4.340 -0.000 0.000 0.209 71 L C 2.600 179.491 176.870 0.034 0.000 1.083 71 L CA 1.546 56.398 54.840 0.021 0.000 0.752 71 L CB -0.662 41.388 42.059 -0.016 0.000 0.899 71 L HN 0.354 nan 8.230 nan 0.000 0.433 72 E N 0.255 120.486 120.200 0.051 0.000 2.051 72 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 72 E C 2.010 178.646 176.600 0.059 0.000 0.991 72 E CA 1.135 57.565 56.400 0.049 0.000 0.799 72 E CB 0.129 29.860 29.700 0.053 0.000 0.748 72 E HN 0.352 nan 8.360 nan 0.000 0.449 73 E N 0.399 120.638 120.200 0.065 0.000 2.153 73 E HA -0.160 4.189 4.350 -0.000 0.000 0.194 73 E C 2.151 178.798 176.600 0.078 0.000 0.988 73 E CA 0.809 57.250 56.400 0.067 0.000 0.811 73 E CB -0.076 29.665 29.700 0.068 0.000 0.746 73 E HN 0.433 nan 8.360 nan 0.000 0.466 74 L N -0.546 120.730 121.223 0.088 0.000 2.509 74 L HA 0.113 4.453 4.340 -0.000 0.000 0.222 74 L C 1.246 178.175 176.870 0.097 0.000 1.123 74 L CA 0.403 55.305 54.840 0.103 0.000 0.856 74 L CB -0.134 42.007 42.059 0.136 0.000 0.985 74 L HN 0.169 nan 8.230 nan 0.000 0.456 75 G N 0.744 109.597 108.800 0.087 0.000 2.246 75 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.273 75 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.273 75 G C 0.351 175.342 174.900 0.151 0.000 1.055 75 G CA 0.198 45.367 45.100 0.114 0.000 0.851 75 G HN 0.526 nan 8.290 nan 0.000 0.500 76 Q N -1.195 118.621 119.800 0.025 0.000 2.155 76 Q HA 0.300 4.639 4.340 -0.000 0.000 0.273 76 Q C 1.355 177.124 176.000 -0.384 0.000 0.857 76 Q CA -0.174 55.477 55.803 -0.254 0.000 1.116 76 Q CB 0.449 29.039 28.738 -0.246 0.000 1.209 76 Q HN 0.554 nan 8.270 nan 0.000 0.460 77 E N 0.547 120.679 120.200 -0.112 0.000 2.267 77 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 77 E C 1.246 177.798 176.600 -0.080 0.000 0.998 77 E CA 1.318 57.666 56.400 -0.087 0.000 0.830 77 E CB -0.055 29.629 29.700 -0.027 0.000 0.751 77 E HN 0.599 nan 8.360 nan 0.000 0.491 78 W N 0.062 121.354 121.300 -0.013 0.000 2.800 78 W HA 0.153 4.813 4.660 -0.000 0.000 0.249 78 W C -0.146 176.370 176.519 -0.005 0.000 1.294 78 W CA -0.162 57.172 57.345 -0.017 0.000 1.402 78 W CB -0.670 28.784 29.460 -0.010 0.000 1.126 78 W HN -0.253 nan 8.180 nan 0.000 0.652 79 V N 4.605 124.128 119.914 -0.653 0.000 2.599 79 V HA -0.007 4.113 4.120 -0.000 0.000 0.300 79 V C -1.602 174.372 176.094 -0.200 0.000 1.034 79 V CA -0.967 61.006 62.300 -0.545 0.000 1.115 79 V CB -0.213 31.253 31.823 -0.595 0.000 0.934 79 V HN -0.268 nan 8.190 nan 0.000 0.485 80 P HA 0.130 nan 4.420 nan 0.000 0.265 80 P C -0.724 176.482 177.300 -0.156 0.000 1.193 80 P CA 0.191 63.239 63.100 -0.087 0.000 0.765 80 P CB 0.469 32.131 31.700 -0.063 0.000 0.823 81 V N 3.921 123.770 119.914 -0.109 0.000 2.555 81 V HA 0.359 4.479 4.120 -0.000 0.000 0.302 81 V C 0.105 176.132 176.094 -0.112 0.000 1.038 81 V CA -0.398 61.828 62.300 -0.123 0.000 0.887 81 V CB 1.839 33.669 31.823 0.013 0.000 0.991 81 V HN 0.498 nan 8.190 nan 0.000 0.434 82 E N 1.926 122.029 120.200 -0.160 0.000 2.272 82 E HA 0.630 4.979 4.350 -0.000 0.000 0.269 82 E C -1.316 175.343 176.600 0.098 0.000 0.877 82 E CA -0.483 55.913 56.400 -0.008 0.000 0.755 82 E CB 2.371 32.095 29.700 0.040 0.000 1.192 82 E HN 0.651 nan 8.360 nan 0.000 0.422 83 S N 1.171 116.920 115.700 0.081 0.000 2.513 83 S HA 0.630 5.100 4.470 -0.000 0.000 0.299 83 S C -0.922 173.658 174.600 -0.034 0.000 1.087 83 S CA -0.714 57.496 58.200 0.018 0.000 1.012 83 S CB 1.880 65.045 63.200 -0.059 0.000 1.044 83 S HN 0.361 nan 8.310 nan 0.000 0.485 84 S N 1.858 117.456 115.700 -0.171 0.000 2.536 84 S HA 0.416 4.886 4.470 -0.000 0.000 0.271 84 S C 0.288 174.697 174.600 -0.319 0.000 1.134 84 S CA -0.850 57.138 58.200 -0.354 0.000 0.897 84 S CB 0.654 63.233 63.200 -1.035 0.000 1.094 84 S HN 0.939 nan 8.310 nan 0.000 0.473 85 W N 4.976 126.119 121.300 -0.262 0.000 2.465 85 W HA -0.009 4.651 4.660 -0.000 0.000 0.268 85 W C 0.794 177.189 176.519 -0.206 0.000 1.242 85 W CA 0.456 57.658 57.345 -0.238 0.000 1.248 85 W CB -0.576 28.821 29.460 -0.105 0.000 1.118 85 W HN 0.709 nan 8.180 nan 0.000 0.587 86 R N 0.927 120.658 120.500 -1.281 0.000 2.328 86 R HA 0.020 4.360 4.340 -0.000 0.000 0.207 86 R C 1.951 177.917 176.300 -0.556 0.000 1.056 86 R CA 0.793 56.169 56.100 -1.207 0.000 1.016 86 R CB -0.196 29.460 30.300 -1.073 0.000 0.872 86 R HN 0.304 nan 8.270 nan 0.000 0.471 87 L N -0.138 120.845 121.223 -0.401 0.000 2.693 87 L HA 0.129 4.468 4.340 -0.000 0.000 0.235 87 L C -0.035 176.816 176.870 -0.031 0.000 1.127 87 L CA -0.386 54.366 54.840 -0.146 0.000 0.914 87 L CB 0.026 42.038 42.059 -0.077 0.000 1.193 87 L HN 0.051 nan 8.230 nan 0.000 0.502 88 N N 1.390 120.004 118.700 -0.145 0.000 2.329 88 N HA -0.063 4.677 4.740 -0.000 0.000 0.237 88 N C 0.254 175.659 175.510 -0.175 0.000 1.258 88 N CA 0.259 53.151 53.050 -0.264 0.000 0.866 88 N CB 0.311 38.435 38.487 -0.604 0.000 1.102 88 N HN 0.030 nan 8.380 nan 0.000 0.440 89 E N 1.057 120.956 120.200 -0.502 0.000 2.422 89 E HA -0.052 4.298 4.350 -0.000 0.000 0.260 89 E C -0.057 176.620 176.600 0.128 0.000 1.108 89 E CA -0.343 55.937 56.400 -0.201 0.000 0.943 89 E CB 0.550 30.062 29.700 -0.314 0.000 0.961 89 E HN 0.265 nan 8.360 nan 0.000 0.443 90 R N 2.980 123.536 120.500 0.094 0.000 2.583 90 R HA -0.102 4.238 4.340 -0.000 0.000 0.274 90 R C -0.655 175.672 176.300 0.045 0.000 0.998 90 R CA 0.003 56.132 56.100 0.049 0.000 1.081 90 R CB 0.007 30.227 30.300 -0.133 0.000 0.940 90 R HN 0.644 nan 8.270 nan 0.000 0.413 91 H N 5.027 124.024 119.070 -0.121 0.000 3.015 91 H HA -0.016 4.540 4.556 -0.000 0.000 0.268 91 H C -0.183 174.945 175.328 -0.332 0.000 1.113 91 H CA 0.303 56.129 56.048 -0.370 0.000 1.479 91 H CB 0.038 29.363 29.762 -0.729 0.000 1.493 91 H HN 0.577 nan 8.280 nan 0.000 0.486 92 Y N 3.699 124.028 120.300 0.049 0.000 2.553 92 Y HA -0.033 4.517 4.550 -0.000 0.000 0.303 92 Y C 1.984 177.820 175.900 -0.106 0.000 1.194 92 Y CA 0.450 58.490 58.100 -0.099 0.000 1.305 92 Y CB 0.235 38.570 38.460 -0.208 0.000 1.045 92 Y HN 1.031 nan 8.280 nan 0.000 0.514 93 G N 1.038 109.955 108.800 0.195 0.000 2.672 93 G HA2 -0.484 3.476 3.960 -0.000 0.000 0.324 93 G HA3 -0.484 3.476 3.960 -0.000 0.000 0.324 93 G C 1.426 176.263 174.900 -0.106 0.000 1.286 93 G CA 0.678 45.747 45.100 -0.052 0.000 1.004 93 G HN 0.521 nan 8.290 nan 0.000 0.548 94 A N -0.645 122.094 122.820 -0.135 0.000 2.070 94 A HA 0.246 4.565 4.320 -0.000 0.000 0.220 94 A C 2.579 180.176 177.584 0.022 0.000 1.159 94 A CA 2.070 54.062 52.037 -0.075 0.000 0.656 94 A CB -0.354 18.627 19.000 -0.033 0.000 0.800 94 A HN 0.855 nan 8.150 nan 0.000 0.453 95 L N -0.243 120.937 121.223 -0.073 0.000 2.376 95 L HA 0.026 4.366 4.340 -0.000 0.000 0.219 95 L C 0.494 177.414 176.870 0.084 0.000 1.133 95 L CA -0.043 54.743 54.840 -0.090 0.000 0.816 95 L CB -0.662 41.120 42.059 -0.463 0.000 0.933 95 L HN 0.304 nan 8.230 nan 0.000 0.449 96 I N 1.004 121.645 120.570 0.118 0.000 2.826 96 I HA -0.130 4.040 4.170 -0.000 0.000 0.295 96 I C 1.495 177.827 176.117 0.358 0.000 1.213 96 I CA 1.185 62.636 61.300 0.252 0.000 1.436 96 I CB 0.175 38.284 38.000 0.181 0.000 1.348 96 I HN 0.398 nan 8.210 nan 0.000 0.570 97 G N 5.238 114.149 108.800 0.186 0.000 2.241 97 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.244 97 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.244 97 G C 0.244 175.033 174.900 -0.186 0.000 0.998 97 G CA -0.410 44.576 45.100 -0.190 0.000 0.621 97 G HN 0.467 nan 8.290 nan 0.000 0.519 98 L N 1.144 122.393 121.223 0.044 0.000 2.436 98 L HA 0.322 4.662 4.340 -0.000 0.000 0.265 98 L C 0.776 177.570 176.870 -0.126 0.000 1.168 98 L CA -0.707 54.153 54.840 0.033 0.000 0.815 98 L CB 0.610 42.782 42.059 0.188 0.000 1.109 98 L HN 0.251 nan 8.230 nan 0.000 0.462 99 N N 1.951 120.566 118.700 -0.142 0.000 2.411 99 N HA 0.087 4.827 4.740 -0.000 0.000 0.259 99 N C 0.863 176.247 175.510 -0.211 0.000 1.103 99 N CA -0.142 52.777 53.050 -0.219 0.000 0.954 99 N CB 1.012 39.409 38.487 -0.150 0.000 1.085 99 N HN 0.557 nan 8.380 nan 0.000 0.485 100 R N 2.604 122.862 120.500 -0.404 0.000 2.083 100 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 100 R C 1.538 177.773 176.300 -0.109 0.000 1.137 100 R CA 1.446 57.334 56.100 -0.353 0.000 0.951 100 R CB -0.094 29.912 30.300 -0.490 0.000 0.851 100 R HN 0.704 nan 8.270 nan 0.000 0.434 101 E N 0.873 121.006 120.200 -0.111 0.000 2.110 101 E HA -0.252 4.098 4.350 -0.000 0.000 0.193 101 E C 2.119 178.702 176.600 -0.028 0.000 0.988 101 E CA 1.088 57.454 56.400 -0.056 0.000 0.804 101 E CB 0.115 29.777 29.700 -0.062 0.000 0.745 101 E HN 0.326 nan 8.360 nan 0.000 0.458 102 Q N -0.160 119.620 119.800 -0.033 0.000 2.119 102 Q HA -0.149 4.191 4.340 -0.000 0.000 0.201 102 Q C 2.158 178.174 176.000 0.027 0.000 0.972 102 Q CA 1.382 57.176 55.803 -0.014 0.000 0.847 102 Q CB 0.045 28.770 28.738 -0.022 0.000 0.903 102 Q HN 0.333 nan 8.270 nan 0.000 0.433 103 M N -0.481 119.179 119.600 0.100 0.000 2.175 103 M HA -0.126 4.354 4.480 -0.000 0.000 0.264 103 M C 2.260 178.682 176.300 0.204 0.000 1.063 103 M CA 1.264 56.723 55.300 0.264 0.000 1.119 103 M CB -0.210 32.659 32.600 0.448 0.000 1.377 103 M HN 0.329 nan 8.290 nan 0.000 0.415 104 A N 0.412 123.298 122.820 0.110 0.000 1.902 104 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 104 A C 2.071 179.663 177.584 0.014 0.000 1.181 104 A CA 1.338 53.407 52.037 0.055 0.000 0.623 104 A CB -0.742 18.272 19.000 0.024 0.000 0.818 104 A HN 0.442 nan 8.150 nan 0.000 0.443 105 L N 0.405 121.624 121.223 -0.006 0.000 2.027 105 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 105 L C 1.791 178.622 176.870 -0.065 0.000 1.074 105 L CA 2.283 57.104 54.840 -0.032 0.000 0.745 105 L CB -0.695 41.343 42.059 -0.034 0.000 0.898 105 L HN 0.344 nan 8.230 nan 0.000 0.433 106 N N -1.229 117.400 118.700 -0.118 0.000 2.270 106 N HA -0.107 4.632 4.740 -0.000 0.000 0.181 106 N C 1.476 176.768 175.510 -0.362 0.000 1.016 106 N CA 1.325 54.213 53.050 -0.271 0.000 0.870 106 N CB -0.253 37.988 38.487 -0.411 0.000 0.979 106 N HN 0.569 nan 8.380 nan 0.000 0.431 107 H N -0.902 118.192 119.070 0.041 0.000 2.885 107 H HA 0.343 4.898 4.556 -0.000 0.000 0.260 107 H C 0.728 176.011 175.328 -0.074 0.000 0.985 107 H CA 0.644 56.693 56.048 0.002 0.000 1.210 107 H CB 1.169 30.948 29.762 0.029 0.000 1.466 107 H HN 0.162 nan 8.280 nan 0.000 0.493 108 G N 0.521 109.335 108.800 0.024 0.000 3.069 108 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 108 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 108 G C 0.671 175.541 174.900 -0.050 0.000 1.161 108 G CA 0.241 45.326 45.100 -0.025 0.000 0.804 108 G HN 0.307 nan 8.290 nan 0.000 0.608 109 E N 0.894 121.073 120.200 -0.035 0.000 2.097 109 E HA -0.206 4.143 4.350 -0.000 0.000 0.196 109 E C 2.073 178.637 176.600 -0.059 0.000 1.000 109 E CA 2.513 58.894 56.400 -0.032 0.000 0.804 109 E CB -0.640 29.048 29.700 -0.019 0.000 0.740 109 E HN 0.968 nan 8.360 nan 0.000 0.454 110 E N -0.182 119.973 120.200 -0.074 0.000 2.110 110 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 110 E C 2.252 178.743 176.600 -0.181 0.000 0.988 110 E CA 1.413 57.758 56.400 -0.093 0.000 0.804 110 E CB -0.160 29.495 29.700 -0.076 0.000 0.745 110 E HN 0.557 nan 8.360 nan 0.000 0.458 111 Q N 0.555 120.191 119.800 -0.273 0.000 2.046 111 Q HA -0.091 4.248 4.340 -0.000 0.000 0.200 111 Q C 2.062 177.575 176.000 -0.812 0.000 0.975 111 Q CA 1.322 56.775 55.803 -0.583 0.000 0.836 111 Q CB -0.228 28.138 28.738 -0.621 0.000 0.896 111 Q HN 0.213 nan 8.270 nan 0.000 0.428 112 V N 0.517 120.173 119.914 -0.430 0.000 2.427 112 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 112 V C 2.443 178.565 176.094 0.046 0.000 1.051 112 V CA 2.021 64.271 62.300 -0.083 0.000 1.048 112 V CB -0.589 31.303 31.823 0.114 0.000 0.666 112 V HN 0.380 nan 8.190 nan 0.000 0.456 113 R N -0.159 120.332 120.500 -0.014 0.000 2.105 113 R HA -0.189 4.151 4.340 -0.000 0.000 0.239 113 R C 2.192 178.524 176.300 0.053 0.000 1.135 113 R CA 1.754 57.880 56.100 0.043 0.000 0.967 113 R CB -0.393 29.914 30.300 0.012 0.000 0.861 113 R HN 0.439 nan 8.270 nan 0.000 0.442 114 L N -0.171 121.025 121.223 -0.044 0.000 2.027 114 L HA -0.135 4.205 4.340 -0.000 0.000 0.206 114 L C 1.685 178.642 176.870 0.145 0.000 1.074 114 L CA 1.643 56.479 54.840 -0.007 0.000 0.745 114 L CB -0.616 41.371 42.059 -0.119 0.000 0.898 114 L HN 0.270 nan 8.230 nan 0.000 0.433 115 W N 0.476 121.826 121.300 0.085 0.000 2.338 115 W HA -0.135 4.524 4.660 -0.000 0.000 0.304 115 W C 2.790 179.408 176.519 0.164 0.000 1.212 115 W CA 1.322 58.723 57.345 0.093 0.000 1.264 115 W CB -0.983 28.525 29.460 0.080 0.000 1.142 115 W HN 0.234 nan 8.180 nan 0.000 0.512 116 R N -0.388 120.380 120.500 0.448 0.000 2.073 116 R HA -0.052 4.288 4.340 -0.000 0.000 0.229 116 R C 2.024 178.494 176.300 0.283 0.000 1.120 116 R CA 0.969 57.330 56.100 0.435 0.000 0.967 116 R CB -0.244 30.300 30.300 0.407 0.000 0.862 116 R HN -0.080 nan 8.270 nan 0.000 0.436 117 R N 0.138 120.763 120.500 0.209 0.000 2.365 117 R HA 0.184 4.524 4.340 -0.000 0.000 0.223 117 R C 0.571 176.957 176.300 0.143 0.000 0.899 117 R CA -0.024 56.171 56.100 0.157 0.000 1.059 117 R CB 0.465 30.842 30.300 0.129 0.000 1.086 117 R HN -0.004 nan 8.270 nan 0.000 0.522 118 S N 0.421 116.208 115.700 0.145 0.000 2.560 118 S HA -0.076 4.394 4.470 -0.000 0.000 0.284 118 S C 0.867 175.564 174.600 0.162 0.000 1.327 118 S CA -0.320 57.963 58.200 0.139 0.000 1.055 118 S CB 0.520 63.795 63.200 0.124 0.000 0.868 118 S HN 0.317 nan 8.310 nan 0.000 0.506 119 Y N 4.707 125.026 120.300 0.032 0.000 2.314 119 Y HA 0.107 4.657 4.550 -0.000 0.000 0.294 119 Y C 1.613 177.520 175.900 0.012 0.000 1.119 119 Y CA 1.883 59.994 58.100 0.018 0.000 1.179 119 Y CB -0.377 38.093 38.460 0.016 0.000 1.025 119 Y HN 0.814 nan 8.280 nan 0.000 0.541 120 N N -0.956 117.720 118.700 -0.039 0.000 2.415 120 N HA 0.072 4.812 4.740 -0.000 0.000 0.174 120 N C -0.367 175.096 175.510 -0.078 0.000 1.048 120 N CA 0.269 53.242 53.050 -0.129 0.000 0.895 120 N CB 0.338 38.807 38.487 -0.031 0.000 1.036 120 N HN -0.086 nan 8.380 nan 0.000 0.449 121 V N 2.071 121.982 119.914 -0.005 0.000 2.485 121 V HA 0.031 4.151 4.120 -0.000 0.000 0.287 121 V C 0.216 176.291 176.094 -0.032 0.000 1.022 121 V CA 0.308 62.621 62.300 0.022 0.000 1.067 121 V CB 0.633 32.534 31.823 0.131 0.000 0.967 121 V HN 0.176 nan 8.190 nan 0.000 0.479 122 T N 8.308 122.822 114.554 -0.066 0.000 2.744 122 T HA 0.356 4.706 4.350 -0.000 0.000 0.291 122 T C -2.125 172.489 174.700 -0.144 0.000 0.957 122 T CA -0.841 61.188 62.100 -0.118 0.000 1.002 122 T CB 1.258 70.051 68.868 -0.123 0.000 0.919 122 T HN 0.493 nan 8.240 nan 0.000 0.468 123 P HA 0.217 nan 4.420 nan 0.000 0.270 123 P C -2.574 174.588 177.300 -0.231 0.000 1.223 123 P CA -1.291 61.661 63.100 -0.247 0.000 0.785 123 P CB -0.293 31.279 31.700 -0.214 0.000 0.923 124 P HA 0.109 nan 4.420 nan 0.000 0.271 124 P C -2.221 174.965 177.300 -0.190 0.000 1.220 124 P CA -1.025 61.957 63.100 -0.196 0.000 0.768 124 P CB -0.734 30.851 31.700 -0.192 0.000 0.848 125 P HA -0.007 nan 4.420 nan 0.000 0.266 125 P C 0.022 177.222 177.300 -0.167 0.000 1.195 125 P CA 0.284 63.253 63.100 -0.218 0.000 0.768 125 P CB 0.735 32.315 31.700 -0.200 0.000 0.838 126 I N 2.026 122.497 120.570 -0.166 0.000 2.529 126 I HA 0.064 4.234 4.170 -0.000 0.000 0.284 126 I C 0.573 176.681 176.117 -0.015 0.000 1.082 126 I CA -0.111 61.152 61.300 -0.063 0.000 1.406 126 I CB 0.466 38.485 38.000 0.031 0.000 1.405 126 I HN 0.345 nan 8.210 nan 0.000 0.548 127 E N 4.279 124.474 120.200 -0.009 0.000 2.222 127 E HA 0.243 4.592 4.350 -0.000 0.000 0.267 127 E C 0.734 177.119 176.600 -0.357 0.000 0.963 127 E CA -0.037 56.260 56.400 -0.172 0.000 0.837 127 E CB 1.208 30.838 29.700 -0.116 0.000 1.183 127 E HN 0.723 nan 8.360 nan 0.000 0.403 128 E N 0.947 120.675 120.200 -0.787 0.000 2.273 128 E HA -0.215 4.134 4.350 -0.000 0.000 0.198 128 E C 1.751 178.174 176.600 -0.294 0.000 1.002 128 E CA 1.952 57.758 56.400 -0.989 0.000 0.828 128 E CB -0.910 28.361 29.700 -0.715 0.000 0.747 128 E HN 0.610 nan 8.360 nan 0.000 0.491 129 S N -0.485 115.122 115.700 -0.155 0.000 2.558 129 S HA 0.221 4.690 4.470 -0.000 0.000 0.217 129 S C 0.977 175.602 174.600 0.042 0.000 0.975 129 S CA 0.341 58.515 58.200 -0.043 0.000 0.912 129 S CB -0.280 62.890 63.200 -0.049 0.000 0.776 129 S HN 0.695 nan 8.310 nan 0.000 0.526 130 H N 1.762 120.851 119.070 0.032 0.000 2.815 130 H HA 0.277 4.833 4.556 -0.000 0.000 0.350 130 H C -1.831 173.577 175.328 0.134 0.000 1.080 130 H CA -1.118 55.003 56.048 0.122 0.000 1.433 130 H CB 1.053 30.943 29.762 0.213 0.000 1.432 130 H HN -0.075 nan 8.280 nan 0.000 0.592 131 P HA -0.153 nan 4.420 nan 0.000 0.221 131 P C -0.331 176.807 177.300 -0.269 0.000 1.145 131 P CA 1.508 64.439 63.100 -0.282 0.000 0.795 131 P CB 0.145 31.591 31.700 -0.423 0.000 0.775 132 Y N -4.789 115.767 120.300 0.427 0.000 2.612 132 Y HA 0.219 4.769 4.550 -0.000 0.000 0.250 132 Y C 1.700 177.831 175.900 0.385 0.000 1.175 132 Y CA -0.673 57.672 58.100 0.408 0.000 1.205 132 Y CB -0.500 38.220 38.460 0.434 0.000 1.201 132 Y HN -0.100 nan 8.280 nan 0.000 0.532 133 Y N 1.422 121.971 120.300 0.416 0.000 2.163 133 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 133 Y C 2.464 178.566 175.900 0.336 0.000 1.136 133 Y CA 2.613 60.934 58.100 0.368 0.000 1.147 133 Y CB -0.476 38.132 38.460 0.247 0.000 0.987 133 Y HN 0.239 nan 8.280 nan 0.000 0.509 134 Q N 1.297 121.322 119.800 0.375 0.000 2.030 134 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 134 Q C 1.875 177.959 176.000 0.141 0.000 0.986 134 Q CA 1.992 57.940 55.803 0.241 0.000 0.843 134 Q CB -1.411 27.443 28.738 0.194 0.000 0.904 134 Q HN 0.825 nan 8.270 nan 0.000 0.420 135 E N -0.747 119.538 120.200 0.142 0.000 2.533 135 E HA 0.077 4.427 4.350 -0.000 0.000 0.201 135 E C 1.382 178.032 176.600 0.083 0.000 1.097 135 E CA 0.833 57.300 56.400 0.112 0.000 0.887 135 E CB -0.209 29.574 29.700 0.138 0.000 0.855 135 E HN 0.726 nan 8.360 nan 0.000 0.540 136 I N -1.026 119.562 120.570 0.032 0.000 3.518 136 I HA -0.033 4.137 4.170 -0.000 0.000 0.260 136 I C 1.003 176.987 176.117 -0.222 0.000 1.148 136 I CA -0.139 61.094 61.300 -0.111 0.000 1.440 136 I CB 0.129 37.945 38.000 -0.307 0.000 1.485 136 I HN 0.019 nan 8.210 nan 0.000 0.456 137 Y N 1.284 121.469 120.300 -0.192 0.000 2.529 137 Y HA 0.038 4.588 4.550 -0.000 0.000 0.290 137 Y C 2.264 178.151 175.900 -0.022 0.000 1.177 137 Y CA 0.886 58.874 58.100 -0.186 0.000 1.305 137 Y CB -0.902 37.274 38.460 -0.473 0.000 1.047 137 Y HN 0.300 nan 8.280 nan 0.000 0.522 138 N N -0.489 118.282 118.700 0.118 0.000 2.236 138 N HA -0.032 4.708 4.740 -0.000 0.000 0.196 138 N C 0.266 175.826 175.510 0.085 0.000 1.114 138 N CA 0.152 53.266 53.050 0.107 0.000 0.859 138 N CB 0.084 38.628 38.487 0.095 0.000 0.982 138 N HN 0.161 nan 8.380 nan 0.000 0.493 139 D N 0.059 120.519 120.400 0.100 0.000 2.389 139 D HA 0.044 4.684 4.640 -0.000 0.000 0.247 139 D C 1.066 177.363 176.300 -0.006 0.000 1.128 139 D CA -0.354 53.665 54.000 0.032 0.000 0.884 139 D CB 1.106 41.904 40.800 -0.004 0.000 1.194 139 D HN 0.351 nan 8.370 nan 0.000 0.441 140 R N 3.542 124.014 120.500 -0.045 0.000 2.127 140 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 140 R C 2.257 178.486 176.300 -0.118 0.000 1.134 140 R CA 1.395 57.464 56.100 -0.053 0.000 0.975 140 R CB 0.003 30.277 30.300 -0.044 0.000 0.865 140 R HN 0.524 nan 8.270 nan 0.000 0.447 141 R N -0.876 119.472 120.500 -0.252 0.000 2.159 141 R HA -0.178 4.162 4.340 -0.000 0.000 0.237 141 R C 0.573 176.628 176.300 -0.409 0.000 1.131 141 R CA 1.548 57.418 56.100 -0.383 0.000 0.982 141 R CB -0.457 29.492 30.300 -0.586 0.000 0.868 141 R HN 0.315 nan 8.270 nan 0.000 0.453 142 Y N 0.778 121.030 120.300 -0.081 0.000 2.470 142 Y HA 0.292 4.842 4.550 -0.000 0.000 0.284 142 Y C 1.232 177.092 175.900 -0.067 0.000 1.188 142 Y CA -0.171 57.871 58.100 -0.096 0.000 1.269 142 Y CB 0.469 38.873 38.460 -0.094 0.000 1.094 142 Y HN 0.024 nan 8.280 nan 0.000 0.518 143 K N -0.135 120.291 120.400 0.044 0.000 2.354 143 K HA 0.165 4.484 4.320 -0.000 0.000 0.194 143 K C 0.722 177.331 176.600 0.014 0.000 1.038 143 K CA 0.606 56.914 56.287 0.034 0.000 1.052 143 K CB 0.750 33.265 32.500 0.025 0.000 0.861 143 K HN 0.178 nan 8.250 nan 0.000 0.535 144 V N -1.764 118.150 119.914 -0.000 0.000 2.915 144 V HA 0.290 4.410 4.120 -0.000 0.000 0.364 144 V C 0.303 176.413 176.094 0.027 0.000 1.354 144 V CA -0.917 61.388 62.300 0.008 0.000 1.213 144 V CB -0.950 30.870 31.823 -0.003 0.000 1.268 144 V HN -0.007 nan 8.190 nan 0.000 0.557 145 C N 2.232 121.547 119.300 0.025 0.000 2.403 145 C HA 0.381 4.841 4.460 -0.000 0.000 0.361 145 C C 1.819 176.867 174.990 0.097 0.000 1.274 145 C CA 0.583 59.640 59.018 0.065 0.000 2.433 145 C CB 1.240 28.914 27.740 -0.110 0.000 2.323 145 C HN 0.828 nan 8.230 nan 0.000 0.614 146 D N 0.029 120.555 120.400 0.210 0.000 2.371 146 D HA 0.061 4.701 4.640 -0.000 0.000 0.234 146 D C 0.167 176.556 176.300 0.150 0.000 1.049 146 D CA 0.413 54.527 54.000 0.190 0.000 0.907 146 D CB -0.605 40.340 40.800 0.242 0.000 0.891 146 D HN 0.391 nan 8.370 nan 0.000 0.531 147 V N -5.476 114.486 119.914 0.079 0.000 2.971 147 V HA 0.605 4.725 4.120 -0.000 0.000 0.309 147 V C -3.053 173.016 176.094 -0.041 0.000 1.130 147 V CA -2.577 59.737 62.300 0.023 0.000 0.964 147 V CB 1.788 33.622 31.823 0.020 0.000 1.029 147 V HN -0.337 nan 8.190 nan 0.000 0.427 148 P HA 0.154 nan 4.420 nan 0.000 0.268 148 P C 0.789 178.062 177.300 -0.045 0.000 1.208 148 P CA -0.171 62.916 63.100 -0.022 0.000 0.777 148 P CB 0.637 32.331 31.700 -0.009 0.000 0.875 149 L N 3.288 124.504 121.223 -0.012 0.000 2.043 149 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 149 L C 1.656 178.527 176.870 0.002 0.000 1.075 149 L CA 2.102 56.952 54.840 0.016 0.000 0.752 149 L CB -1.147 40.951 42.059 0.066 0.000 0.891 149 L HN 0.462 nan 8.230 nan 0.000 0.432 150 D N -1.319 119.072 120.400 -0.015 0.000 2.310 150 D HA -0.277 4.363 4.640 -0.000 0.000 0.212 150 D C 1.821 178.085 176.300 -0.061 0.000 0.965 150 D CA 0.966 54.942 54.000 -0.039 0.000 0.879 150 D CB -0.266 40.515 40.800 -0.031 0.000 0.921 150 D HN 0.655 nan 8.370 nan 0.000 0.510 151 Q N 0.039 119.800 119.800 -0.064 0.000 2.392 151 Q HA 0.153 4.493 4.340 -0.000 0.000 0.203 151 Q C 0.630 176.562 176.000 -0.114 0.000 0.917 151 Q CA -0.223 55.537 55.803 -0.071 0.000 0.939 151 Q CB 0.300 29.010 28.738 -0.046 0.000 1.063 151 Q HN 0.272 nan 8.270 nan 0.000 0.516 152 L N 3.496 124.627 121.223 -0.154 0.000 2.426 152 L HA 0.214 4.554 4.340 -0.000 0.000 0.271 152 L C -1.810 174.958 176.870 -0.170 0.000 1.169 152 L CA -1.729 52.970 54.840 -0.234 0.000 0.836 152 L CB 0.108 42.038 42.059 -0.216 0.000 1.112 152 L HN 0.153 nan 8.230 nan 0.000 0.465 153 P HA 0.040 nan 4.420 nan 0.000 0.270 153 P C -0.437 176.588 177.300 -0.459 0.000 1.223 153 P CA -0.296 62.642 63.100 -0.270 0.000 0.785 153 P CB 0.946 32.527 31.700 -0.197 0.000 0.923 154 R N -0.122 120.039 120.500 -0.565 0.000 2.476 154 R HA 0.254 4.594 4.340 -0.000 0.000 0.276 154 R C 0.014 175.627 176.300 -1.145 0.000 0.941 154 R CA 0.139 55.802 56.100 -0.728 0.000 1.088 154 R CB 0.028 30.109 30.300 -0.364 0.000 1.216 154 R HN 0.759 nan 8.270 nan 0.000 0.533 155 S N -1.305 113.835 115.700 -0.932 0.000 2.678 155 S HA 0.412 4.882 4.470 -0.000 0.000 0.290 155 S C -1.548 172.838 174.600 -0.358 0.000 1.047 155 S CA -1.139 56.695 58.200 -0.610 0.000 0.851 155 S CB 1.404 64.374 63.200 -0.383 0.000 1.058 155 S HN 0.047 nan 8.310 nan 0.000 0.451 156 E N 0.946 120.997 120.200 -0.250 0.000 2.366 156 E HA 0.631 4.981 4.350 -0.000 0.000 0.278 156 E C -0.761 175.726 176.600 -0.187 0.000 0.923 156 E CA -1.049 55.245 56.400 -0.176 0.000 0.761 156 E CB 2.271 31.915 29.700 -0.093 0.000 1.231 156 E HN 0.847 nan 8.360 nan 0.000 0.443 157 S N 0.971 116.569 115.700 -0.169 0.000 2.707 157 S HA 0.226 4.695 4.470 -0.000 0.000 0.276 157 S C 0.843 175.341 174.600 -0.170 0.000 1.179 157 S CA -0.706 57.389 58.200 -0.174 0.000 0.992 157 S CB 0.957 64.041 63.200 -0.194 0.000 1.030 157 S HN 0.541 nan 8.310 nan 0.000 0.554 158 L N 0.890 122.025 121.223 -0.147 0.000 2.131 158 L HA 0.058 4.398 4.340 -0.000 0.000 0.210 158 L C 2.422 179.208 176.870 -0.140 0.000 1.092 158 L CA 1.833 56.641 54.840 -0.053 0.000 0.759 158 L CB -0.953 41.189 42.059 0.139 0.000 0.903 158 L HN 0.946 nan 8.230 nan 0.000 0.435 159 K N -0.825 119.251 120.400 -0.541 0.000 2.057 159 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 159 K C 1.670 178.139 176.600 -0.218 0.000 1.050 159 K CA 1.621 57.516 56.287 -0.653 0.000 0.935 159 K CB -0.086 31.864 32.500 -0.917 0.000 0.715 159 K HN 0.354 nan 8.250 nan 0.000 0.439 160 D N 0.324 120.619 120.400 -0.176 0.000 2.117 160 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 160 D C 1.987 178.271 176.300 -0.027 0.000 0.987 160 D CA 1.027 54.977 54.000 -0.083 0.000 0.829 160 D CB -0.172 40.579 40.800 -0.082 0.000 0.961 160 D HN 0.039 nan 8.370 nan 0.000 0.460 161 V N 1.348 121.247 119.914 -0.025 0.000 2.255 161 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 161 V C 2.547 178.639 176.094 -0.004 0.000 1.051 161 V CA 1.251 63.557 62.300 0.011 0.000 1.018 161 V CB -0.539 31.294 31.823 0.018 0.000 0.641 161 V HN 0.144 nan 8.190 nan 0.000 0.445 162 L N 0.173 121.405 121.223 0.015 0.000 2.079 162 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 162 L C 2.317 179.177 176.870 -0.016 0.000 1.081 162 L CA 1.939 56.785 54.840 0.011 0.000 0.752 162 L CB -0.751 41.365 42.059 0.096 0.000 0.896 162 L HN 0.385 nan 8.230 nan 0.000 0.433 163 E N -0.709 119.489 120.200 -0.004 0.000 2.153 163 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 163 E C 1.922 178.520 176.600 -0.003 0.000 0.988 163 E CA 1.302 57.702 56.400 -0.000 0.000 0.811 163 E CB 0.030 29.733 29.700 0.005 0.000 0.746 163 E HN 0.571 nan 8.360 nan 0.000 0.466 164 R N -0.019 120.471 120.500 -0.017 0.000 2.290 164 R HA 0.115 4.455 4.340 -0.000 0.000 0.197 164 R C 1.823 178.008 176.300 -0.192 0.000 0.913 164 R CA 0.335 56.396 56.100 -0.065 0.000 1.040 164 R CB -0.415 29.877 30.300 -0.014 0.000 0.992 164 R HN 0.136 nan 8.270 nan 0.000 0.500 165 L N -0.387 120.757 121.223 -0.132 0.000 2.253 165 L HA 0.226 4.566 4.340 -0.000 0.000 0.205 165 L C 1.656 178.510 176.870 -0.028 0.000 1.078 165 L CA 0.459 55.230 54.840 -0.115 0.000 0.805 165 L CB -0.115 41.892 42.059 -0.086 0.000 0.963 165 L HN 0.240 nan 8.230 nan 0.000 0.459 166 L N 1.233 122.420 121.223 -0.060 0.000 2.043 166 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 166 L C -0.681 176.199 176.870 0.018 0.000 1.075 166 L CA 2.193 56.989 54.840 -0.073 0.000 0.752 166 L CB -1.538 40.426 42.059 -0.158 0.000 0.891 166 L HN 0.145 nan 8.230 nan 0.000 0.432 167 P HA -0.222 nan 4.420 nan 0.000 0.215 167 P C 1.249 178.573 177.300 0.040 0.000 1.153 167 P CA 1.458 64.574 63.100 0.027 0.000 0.853 167 P CB -0.231 31.489 31.700 0.034 0.000 0.788 168 Y N -0.853 119.387 120.300 -0.099 0.000 2.200 168 Y HA -0.173 4.377 4.550 -0.000 0.000 0.290 168 Y C 2.349 178.157 175.900 -0.153 0.000 1.137 168 Y CA 1.187 59.203 58.100 -0.141 0.000 1.163 168 Y CB -1.026 37.320 38.460 -0.189 0.000 0.988 168 Y HN 0.050 nan 8.280 nan 0.000 0.518 169 W N 1.420 122.589 121.300 -0.218 0.000 2.333 169 W HA -0.280 4.380 4.660 -0.000 0.000 0.316 169 W C 1.595 177.956 176.519 -0.264 0.000 1.215 169 W CA 2.281 59.450 57.345 -0.293 0.000 1.278 169 W CB -0.818 28.523 29.460 -0.199 0.000 1.154 169 W HN 0.217 nan 8.180 nan 0.000 0.486 170 N N 0.249 118.851 118.700 -0.163 0.000 2.043 170 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 170 N C 1.627 176.965 175.510 -0.285 0.000 1.037 170 N CA 2.203 55.130 53.050 -0.206 0.000 0.851 170 N CB -0.411 38.060 38.487 -0.026 0.000 1.027 170 N HN 0.270 nan 8.380 nan 0.000 0.422 171 E N -0.259 119.801 120.200 -0.235 0.000 2.122 171 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 171 E C 1.909 178.328 176.600 -0.301 0.000 0.977 171 E CA 0.648 56.922 56.400 -0.211 0.000 0.820 171 E CB 0.245 29.880 29.700 -0.110 0.000 0.770 171 E HN 0.129 nan 8.360 nan 0.000 0.462 172 R N 0.126 120.326 120.500 -0.499 0.000 2.164 172 R HA 0.215 4.554 4.340 -0.000 0.000 0.198 172 R C 1.818 177.713 176.300 -0.676 0.000 1.028 172 R CA 0.526 56.283 56.100 -0.572 0.000 1.083 172 R CB 0.143 29.942 30.300 -0.835 0.000 1.026 172 R HN 0.045 nan 8.270 nan 0.000 0.514 173 I N 0.105 120.074 120.570 -1.002 0.000 2.385 173 I HA 0.062 4.232 4.170 -0.000 0.000 0.244 173 I C 2.223 177.770 176.117 -0.951 0.000 1.089 173 I CA 0.920 61.604 61.300 -1.026 0.000 1.410 173 I CB -0.442 36.896 38.000 -1.104 0.000 1.117 173 I HN 0.177 nan 8.210 nan 0.000 0.429 174 A N 1.743 123.733 122.820 -1.384 0.000 1.917 174 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 174 A C 0.029 177.250 177.584 -0.604 0.000 1.182 174 A CA 2.024 53.337 52.037 -1.206 0.000 0.633 174 A CB -2.002 16.305 19.000 -1.155 0.000 0.819 174 A HN 0.274 nan 8.150 nan 0.000 0.448 175 P HA -0.144 nan 4.420 nan 0.000 0.216 175 P C 1.264 178.427 177.300 -0.228 0.000 1.150 175 P CA 1.250 64.183 63.100 -0.280 0.000 0.837 175 P CB -0.003 31.563 31.700 -0.222 0.000 0.786 176 E N -0.609 119.458 120.200 -0.222 0.000 2.072 176 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 176 E C 2.133 178.645 176.600 -0.145 0.000 0.982 176 E CA 0.927 57.258 56.400 -0.116 0.000 0.803 176 E CB -1.048 28.647 29.700 -0.007 0.000 0.755 176 E HN 0.100 nan 8.360 nan 0.000 0.453 177 V N 1.860 121.628 119.914 -0.244 0.000 2.332 177 V HA -0.235 3.884 4.120 -0.000 0.000 0.248 177 V C 2.541 178.292 176.094 -0.573 0.000 1.055 177 V CA 1.368 63.490 62.300 -0.296 0.000 1.038 177 V CB -0.549 31.092 31.823 -0.303 0.000 0.651 177 V HN 0.209 nan 8.190 nan 0.000 0.450 178 L N 0.077 120.974 121.223 -0.543 0.000 2.191 178 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 178 L C 2.894 179.655 176.870 -0.183 0.000 1.103 178 L CA 1.593 56.115 54.840 -0.530 0.000 0.769 178 L CB -0.607 41.295 42.059 -0.262 0.000 0.908 178 L HN 0.416 nan 8.230 nan 0.000 0.438 179 R N 0.274 120.703 120.500 -0.117 0.000 2.323 179 R HA 0.187 4.527 4.340 -0.000 0.000 0.198 179 R C 1.673 178.015 176.300 0.071 0.000 0.988 179 R CA 0.890 56.988 56.100 -0.003 0.000 1.041 179 R CB -1.119 29.172 30.300 -0.016 0.000 0.926 179 R HN 0.526 nan 8.270 nan 0.000 0.476 180 G N -2.810 106.058 108.800 0.113 0.000 2.175 180 G HA2 0.054 4.014 3.960 -0.000 0.000 0.244 180 G HA3 0.054 4.014 3.960 -0.000 0.000 0.244 180 G C 0.550 175.537 174.900 0.144 0.000 0.982 180 G CA 0.797 46.031 45.100 0.222 0.000 0.641 180 G HN 1.256 nan 8.290 nan 0.000 0.527 181 K N 0.571 121.023 120.400 0.088 0.000 2.326 181 K HA 0.683 5.003 4.320 -0.000 0.000 0.275 181 K C 0.479 177.159 176.600 0.133 0.000 1.018 181 K CA 0.710 57.054 56.287 0.094 0.000 0.962 181 K CB 0.327 32.870 32.500 0.071 0.000 0.953 181 K HN 0.599 nan 8.250 nan 0.000 0.475 182 T N 2.819 117.465 114.554 0.152 0.000 2.723 182 T HA 0.441 4.791 4.350 -0.000 0.000 0.297 182 T C -0.304 174.603 174.700 0.344 0.000 0.925 182 T CA -0.063 62.168 62.100 0.219 0.000 1.030 182 T CB -0.283 68.658 68.868 0.122 0.000 0.905 182 T HN 0.432 nan 8.240 nan 0.000 0.502 183 I N 3.786 124.572 120.570 0.360 0.000 2.460 183 I HA 0.519 4.688 4.170 -0.000 0.000 0.298 183 I C -0.431 175.877 176.117 0.319 0.000 0.989 183 I CA -1.005 60.496 61.300 0.335 0.000 1.173 183 I CB 1.695 39.874 38.000 0.299 0.000 1.338 183 I HN 0.409 nan 8.210 nan 0.000 0.456 184 L N 7.369 128.601 121.223 0.015 0.000 2.356 184 L HA 0.656 4.996 4.340 -0.000 0.000 0.277 184 L C -1.192 175.626 176.870 -0.088 0.000 0.996 184 L CA -0.046 54.610 54.840 -0.307 0.000 0.822 184 L CB 1.056 42.420 42.059 -1.158 0.000 1.256 184 L HN 0.416 nan 8.230 nan 0.000 0.413 185 I N 4.027 124.586 120.570 -0.019 0.000 2.382 185 I HA 0.299 4.468 4.170 -0.000 0.000 0.285 185 I C -0.119 175.974 176.117 -0.039 0.000 1.007 185 I CA -0.376 60.957 61.300 0.055 0.000 1.142 185 I CB 1.731 39.797 38.000 0.110 0.000 1.289 185 I HN 0.641 nan 8.210 nan 0.000 0.453 186 S N 5.599 121.260 115.700 -0.064 0.000 2.434 186 S HA 0.743 5.213 4.470 -0.000 0.000 0.318 186 S C 0.024 174.540 174.600 -0.141 0.000 1.062 186 S CA -0.250 57.878 58.200 -0.120 0.000 1.116 186 S CB 0.275 63.384 63.200 -0.153 0.000 0.977 186 S HN 0.740 nan 8.310 nan 0.000 0.480 187 A N 4.765 127.488 122.820 -0.161 0.000 3.969 187 A HA 0.790 5.109 4.320 -0.000 0.000 0.168 187 A C -0.451 176.871 177.584 -0.437 0.000 0.806 187 A CA -0.558 51.353 52.037 -0.209 0.000 0.871 187 A CB 0.602 19.590 19.000 -0.021 0.000 1.498 187 A HN 0.830 nan 8.150 nan 0.000 0.779 188 H N -2.338 116.745 119.070 0.021 0.000 2.906 188 H HA 0.410 4.965 4.556 -0.000 0.000 0.337 188 H C 1.346 176.660 175.328 -0.024 0.000 1.257 188 H CA -0.221 55.832 56.048 0.008 0.000 1.192 188 H CB 1.181 31.004 29.762 0.102 0.000 1.912 188 H HN 0.753 nan 8.280 nan 0.000 0.573 189 G N 0.373 109.241 108.800 0.114 0.000 2.514 189 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 189 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 189 G C 1.094 176.051 174.900 0.094 0.000 1.198 189 G CA 0.869 46.016 45.100 0.080 0.000 0.780 189 G HN 0.507 nan 8.290 nan 0.000 0.565 190 N N 0.625 119.398 118.700 0.122 0.000 2.333 190 N HA -0.066 4.674 4.740 -0.000 0.000 0.178 190 N C 2.633 178.184 175.510 0.068 0.000 1.018 190 N CA 1.343 54.446 53.050 0.087 0.000 0.882 190 N CB -0.248 38.278 38.487 0.064 0.000 0.984 190 N HN 0.450 nan 8.380 nan 0.000 0.434 191 S N -0.007 115.747 115.700 0.089 0.000 2.423 191 S HA 0.026 4.495 4.470 -0.000 0.000 0.231 191 S C 2.096 176.714 174.600 0.030 0.000 1.014 191 S CA 0.874 59.112 58.200 0.064 0.000 0.965 191 S CB -0.262 62.996 63.200 0.096 0.000 0.785 191 S HN 0.062 nan 8.310 nan 0.000 0.495 192 S N 1.859 117.578 115.700 0.030 0.000 2.371 192 S HA 0.089 4.559 4.470 -0.000 0.000 0.224 192 S C 2.028 176.598 174.600 -0.050 0.000 1.029 192 S CA 0.674 58.861 58.200 -0.021 0.000 0.978 192 S CB -0.251 62.933 63.200 -0.025 0.000 0.833 192 S HN 0.530 nan 8.310 nan 0.000 0.466 193 R N 1.203 121.691 120.500 -0.019 0.000 2.105 193 R HA -0.041 4.299 4.340 -0.000 0.000 0.239 193 R C 2.502 178.787 176.300 -0.025 0.000 1.135 193 R CA 1.237 57.321 56.100 -0.027 0.000 0.967 193 R CB -0.451 29.863 30.300 0.023 0.000 0.861 193 R HN 0.394 nan 8.270 nan 0.000 0.442 194 A N 1.100 123.922 122.820 0.002 0.000 1.877 194 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 194 A C 2.052 179.612 177.584 -0.040 0.000 1.186 194 A CA 1.130 53.177 52.037 0.016 0.000 0.620 194 A CB -0.486 18.533 19.000 0.031 0.000 0.822 194 A HN 0.239 nan 8.150 nan 0.000 0.443 195 L N -0.236 120.934 121.223 -0.089 0.000 2.093 195 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 195 L C 2.238 178.995 176.870 -0.187 0.000 1.085 195 L CA 1.450 56.183 54.840 -0.178 0.000 0.755 195 L CB -0.457 41.471 42.059 -0.218 0.000 0.904 195 L HN 0.404 nan 8.230 nan 0.000 0.435 196 L N -0.601 120.527 121.223 -0.159 0.000 2.046 196 L HA -0.244 4.095 4.340 -0.000 0.000 0.208 196 L C 2.622 179.420 176.870 -0.120 0.000 1.077 196 L CA 1.567 56.309 54.840 -0.164 0.000 0.747 196 L CB -0.635 41.296 42.059 -0.213 0.000 0.896 196 L HN 0.319 nan 8.230 nan 0.000 0.432 197 K N -0.443 119.900 120.400 -0.095 0.000 2.063 197 K HA -0.294 4.025 4.320 -0.000 0.000 0.208 197 K C 2.188 178.737 176.600 -0.087 0.000 1.048 197 K CA 1.941 58.170 56.287 -0.097 0.000 0.928 197 K CB -0.122 32.307 32.500 -0.119 0.000 0.713 197 K HN 0.283 nan 8.250 nan 0.000 0.442 198 H N 0.525 119.493 119.070 -0.170 0.000 2.276 198 H HA -0.039 4.517 4.556 -0.000 0.000 0.301 198 H C 1.908 177.123 175.328 -0.188 0.000 1.073 198 H CA 2.076 58.017 56.048 -0.178 0.000 1.311 198 H CB -0.246 29.377 29.762 -0.233 0.000 1.379 198 H HN 0.121 nan 8.280 nan 0.000 0.494 199 L N -0.069 120.981 121.223 -0.289 0.000 2.083 199 L HA -0.120 4.219 4.340 -0.000 0.000 0.209 199 L C 1.842 178.593 176.870 -0.198 0.000 1.083 199 L CA 1.684 56.343 54.840 -0.301 0.000 0.752 199 L CB -0.318 41.573 42.059 -0.280 0.000 0.899 199 L HN 0.447 nan 8.230 nan 0.000 0.433 200 E N -0.437 119.674 120.200 -0.147 0.000 2.474 200 E HA 0.099 4.449 4.350 -0.000 0.000 0.195 200 E C 0.961 177.502 176.600 -0.099 0.000 1.039 200 E CA 0.339 56.684 56.400 -0.092 0.000 0.881 200 E CB 0.440 30.118 29.700 -0.037 0.000 0.970 200 E HN 0.473 nan 8.360 nan 0.000 0.486 201 G N 2.429 111.147 108.800 -0.137 0.000 2.314 201 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.292 201 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.292 201 G C 0.105 174.949 174.900 -0.094 0.000 1.059 201 G CA 0.057 45.085 45.100 -0.120 0.000 0.982 201 G HN 0.217 nan 8.290 nan 0.000 0.505 202 I N 1.272 121.783 120.570 -0.099 0.000 2.529 202 I HA 0.270 4.440 4.170 -0.000 0.000 0.284 202 I C 1.478 177.519 176.117 -0.127 0.000 1.082 202 I CA 0.058 61.303 61.300 -0.091 0.000 1.406 202 I CB 1.119 39.071 38.000 -0.079 0.000 1.405 202 I HN 0.461 nan 8.210 nan 0.000 0.548 203 S N 3.289 118.927 115.700 -0.102 0.000 2.600 203 S HA 0.078 4.547 4.470 -0.000 0.000 0.265 203 S C 0.656 175.155 174.600 -0.169 0.000 1.325 203 S CA -0.657 57.475 58.200 -0.113 0.000 1.002 203 S CB 1.061 64.224 63.200 -0.062 0.000 0.921 203 S HN 0.575 nan 8.310 nan 0.000 0.554 204 D N 1.455 121.748 120.400 -0.179 0.000 2.182 204 D HA 0.007 4.647 4.640 -0.000 0.000 0.201 204 D C 2.313 178.578 176.300 -0.058 0.000 0.986 204 D CA 1.855 55.736 54.000 -0.199 0.000 0.847 204 D CB -0.749 40.045 40.800 -0.009 0.000 0.942 204 D HN 0.882 nan 8.370 nan 0.000 0.467 205 E N 1.333 121.516 120.200 -0.029 0.000 2.051 205 E HA -0.134 4.216 4.350 -0.000 0.000 0.189 205 E C 1.700 178.298 176.600 -0.003 0.000 0.979 205 E CA 1.176 57.577 56.400 0.001 0.000 0.803 205 E CB -0.630 29.073 29.700 0.004 0.000 0.761 205 E HN 0.176 nan 8.360 nan 0.000 0.451 206 D N -0.179 120.209 120.400 -0.021 0.000 2.219 206 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 206 D C 1.813 178.110 176.300 -0.005 0.000 0.970 206 D CA 0.850 54.844 54.000 -0.010 0.000 0.851 206 D CB -0.072 40.718 40.800 -0.016 0.000 0.943 206 D HN 0.384 nan 8.370 nan 0.000 0.488 207 I N 1.267 121.815 120.570 -0.035 0.000 2.614 207 I HA -0.201 3.969 4.170 -0.000 0.000 0.258 207 I C 1.775 177.910 176.117 0.030 0.000 1.189 207 I CA 0.613 61.899 61.300 -0.024 0.000 1.462 207 I CB -0.084 37.858 38.000 -0.098 0.000 1.092 207 I HN -0.118 nan 8.210 nan 0.000 0.442 208 I N 0.869 121.464 120.570 0.042 0.000 2.361 208 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 208 I C 1.490 177.646 176.117 0.065 0.000 1.133 208 I CA 1.163 62.503 61.300 0.066 0.000 1.413 208 I CB -1.570 36.467 38.000 0.061 0.000 1.073 208 I HN 0.348 nan 8.210 nan 0.000 0.424 209 N N 0.866 119.599 118.700 0.055 0.000 2.398 209 N HA 0.061 4.801 4.740 -0.000 0.000 0.188 209 N C 0.438 175.996 175.510 0.079 0.000 1.122 209 N CA 0.291 53.377 53.050 0.060 0.000 0.866 209 N CB 0.726 39.242 38.487 0.049 0.000 0.970 209 N HN 0.204 nan 8.380 nan 0.000 0.462 210 I N 1.567 122.188 120.570 0.084 0.000 2.304 210 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 210 I C 0.208 176.386 176.117 0.103 0.000 1.018 210 I CA 0.092 61.458 61.300 0.110 0.000 1.260 210 I CB 0.656 38.710 38.000 0.089 0.000 1.390 210 I HN -0.283 nan 8.210 nan 0.000 0.475 211 T N 7.618 122.243 114.554 0.117 0.000 2.824 211 T HA 0.613 4.963 4.350 -0.000 0.000 0.282 211 T C -0.016 174.743 174.700 0.099 0.000 0.993 211 T CA -0.472 61.684 62.100 0.094 0.000 0.967 211 T CB 1.638 70.548 68.868 0.070 0.000 0.960 211 T HN 0.247 nan 8.240 nan 0.000 0.441 212 L N 5.763 127.035 121.223 0.082 0.000 2.309 212 L HA 0.523 4.863 4.340 -0.000 0.000 0.282 212 L C -1.955 174.908 176.870 -0.012 0.000 1.036 212 L CA -2.244 52.644 54.840 0.081 0.000 0.806 212 L CB 1.403 43.523 42.059 0.101 0.000 1.220 212 L HN 0.361 nan 8.230 nan 0.000 0.429 213 P HA 0.142 nan 4.420 nan 0.000 0.277 213 P C -0.531 176.722 177.300 -0.080 0.000 1.240 213 P CA -0.393 62.635 63.100 -0.121 0.000 0.798 213 P CB 1.095 32.655 31.700 -0.233 0.000 0.979 214 T N -2.735 111.775 114.554 -0.072 0.000 2.913 214 T HA 0.404 4.754 4.350 -0.000 0.000 0.297 214 T C 1.083 175.752 174.700 -0.052 0.000 1.029 214 T CA 0.255 62.306 62.100 -0.081 0.000 1.104 214 T CB -0.293 68.540 68.868 -0.059 0.000 0.964 214 T HN 0.802 nan 8.240 nan 0.000 0.532 215 G N 0.932 109.703 108.800 -0.048 0.000 2.356 215 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.296 215 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.296 215 G C -0.132 174.766 174.900 -0.004 0.000 1.022 215 G CA 0.086 45.175 45.100 -0.017 0.000 0.961 215 G HN 1.197 nan 8.290 nan 0.000 0.510 216 V N 0.602 120.522 119.914 0.010 0.000 2.525 216 V HA 0.425 4.545 4.120 -0.000 0.000 0.299 216 V C -2.042 174.114 176.094 0.104 0.000 1.034 216 V CA -1.806 60.527 62.300 0.055 0.000 0.863 216 V CB 2.465 34.311 31.823 0.038 0.000 0.999 216 V HN 0.140 nan 8.190 nan 0.000 0.423 217 P HA 0.272 nan 4.420 nan 0.000 0.267 217 P C -0.678 176.678 177.300 0.093 0.000 1.205 217 P CA 0.244 63.370 63.100 0.043 0.000 0.765 217 P CB 0.415 32.112 31.700 -0.006 0.000 0.828 218 I N 3.784 124.374 120.570 0.033 0.000 2.382 218 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 218 I C -0.133 175.963 176.117 -0.035 0.000 1.007 218 I CA -1.045 60.241 61.300 -0.023 0.000 1.142 218 I CB 1.334 39.283 38.000 -0.084 0.000 1.289 218 I HN 0.165 nan 8.210 nan 0.000 0.453 219 L N 8.196 129.408 121.223 -0.019 0.000 2.276 219 L HA 0.486 4.826 4.340 -0.000 0.000 0.286 219 L C -1.105 175.786 176.870 0.035 0.000 1.061 219 L CA 0.073 54.933 54.840 0.033 0.000 0.807 219 L CB 0.697 42.811 42.059 0.091 0.000 1.177 219 L HN 0.402 nan 8.230 nan 0.000 0.429 220 L N 5.322 126.584 121.223 0.065 0.000 2.333 220 L HA 0.513 4.853 4.340 -0.000 0.000 0.280 220 L C -0.330 176.601 176.870 0.101 0.000 1.004 220 L CA -0.291 54.585 54.840 0.060 0.000 0.820 220 L CB 1.776 43.859 42.059 0.039 0.000 1.247 220 L HN 0.683 nan 8.230 nan 0.000 0.416 221 E N 4.863 125.112 120.200 0.081 0.000 2.151 221 E HA 0.583 4.933 4.350 -0.000 0.000 0.275 221 E C -0.983 175.677 176.600 0.101 0.000 0.936 221 E CA -0.575 55.884 56.400 0.099 0.000 0.777 221 E CB 2.488 32.228 29.700 0.066 0.000 1.108 221 E HN 0.409 nan 8.360 nan 0.000 0.401 222 L N 2.114 123.432 121.223 0.158 0.000 2.333 222 L HA 0.387 4.727 4.340 -0.000 0.000 0.269 222 L C 0.092 177.079 176.870 0.196 0.000 1.010 222 L CA -1.112 53.836 54.840 0.178 0.000 0.818 222 L CB 1.409 43.613 42.059 0.242 0.000 1.306 222 L HN 0.567 nan 8.230 nan 0.000 0.430 223 D N -1.093 119.402 120.400 0.158 0.000 2.511 223 D HA 0.070 4.710 4.640 -0.000 0.000 0.276 223 D C 0.831 177.266 176.300 0.224 0.000 1.220 223 D CA -0.529 53.546 54.000 0.125 0.000 1.077 223 D CB 0.371 41.211 40.800 0.066 0.000 1.126 223 D HN 0.694 nan 8.370 nan 0.000 0.583 224 E N -0.812 119.480 120.200 0.155 0.000 2.209 224 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 224 E C 0.602 177.317 176.600 0.191 0.000 0.993 224 E CA 0.977 57.506 56.400 0.215 0.000 0.819 224 E CB -0.451 29.314 29.700 0.109 0.000 0.745 224 E HN 0.293 nan 8.360 nan 0.000 0.477 225 N N 0.824 119.605 118.700 0.134 0.000 2.322 225 N HA 0.133 4.873 4.740 -0.000 0.000 0.194 225 N C 0.019 175.603 175.510 0.122 0.000 1.126 225 N CA 0.288 53.400 53.050 0.103 0.000 0.845 225 N CB 0.557 39.084 38.487 0.066 0.000 0.976 225 N HN 0.207 nan 8.380 nan 0.000 0.475 226 L N -0.140 121.183 121.223 0.166 0.000 3.865 226 L HA -0.279 4.061 4.340 -0.000 0.000 0.408 226 L C -0.377 176.576 176.870 0.138 0.000 1.209 226 L CA 0.691 55.651 54.840 0.201 0.000 0.940 226 L CB -1.418 40.801 42.059 0.268 0.000 1.971 226 L HN 0.168 nan 8.230 nan 0.000 0.899 227 R N 0.418 120.967 120.500 0.081 0.000 2.393 227 R HA 0.737 5.077 4.340 -0.000 0.000 0.310 227 R C 0.570 176.881 176.300 0.018 0.000 0.968 227 R CA 0.011 56.114 56.100 0.006 0.000 0.867 227 R CB 1.541 31.834 30.300 -0.013 0.000 1.124 227 R HN 0.234 nan 8.270 nan 0.000 0.450 228 A N 2.185 124.996 122.820 -0.015 0.000 2.531 228 A HA 0.129 4.449 4.320 -0.000 0.000 0.236 228 A C 0.561 178.144 177.584 -0.001 0.000 1.062 228 A CA -0.258 51.778 52.037 -0.002 0.000 0.760 228 A CB 0.172 19.157 19.000 -0.025 0.000 0.995 228 A HN 0.596 nan 8.150 nan 0.000 0.501 229 V N 0.823 120.743 119.914 0.010 0.000 2.204 229 V HA 0.715 4.835 4.120 -0.000 0.000 0.264 229 V C 0.354 176.443 176.094 -0.008 0.000 1.106 229 V CA 0.201 62.502 62.300 0.002 0.000 0.947 229 V CB -0.679 31.151 31.823 0.011 0.000 1.164 229 V HN 2.494 nan 8.190 nan 0.000 0.461 230 G N 2.482 111.269 108.800 -0.022 0.000 2.617 230 G HA2 0.339 4.298 3.960 -0.000 0.000 0.686 230 G HA3 0.339 4.298 3.960 -0.000 0.000 0.686 230 G C -1.393 173.474 174.900 -0.056 0.000 1.214 230 G CA -0.115 44.963 45.100 -0.038 0.000 0.796 230 G HN 1.013 nan 8.290 nan 0.000 0.654 231 P HA 0.513 nan 4.420 nan 0.000 0.269 231 P C 0.783 177.954 177.300 -0.214 0.000 1.217 231 P CA 1.015 64.011 63.100 -0.173 0.000 0.783 231 P CB -0.026 31.509 31.700 -0.275 0.000 0.898 232 H N -0.117 118.858 119.070 -0.158 0.000 2.929 232 H HA 0.155 4.711 4.556 -0.000 0.000 0.358 232 H C -0.157 174.996 175.328 -0.291 0.000 1.111 232 H CA 0.330 56.238 56.048 -0.233 0.000 1.409 232 H CB 0.528 30.091 29.762 -0.332 0.000 1.373 232 H HN 0.568 nan 8.280 nan 0.000 0.610 233 Q N 2.560 122.248 119.800 -0.187 0.000 2.327 233 Q HA 0.279 4.619 4.340 -0.000 0.000 0.270 233 Q C -1.428 174.494 176.000 -0.131 0.000 1.022 233 Q CA -0.698 55.008 55.803 -0.162 0.000 0.773 233 Q CB 0.797 29.510 28.738 -0.041 0.000 1.251 233 Q HN 0.521 nan 8.270 nan 0.000 0.457 234 F N 3.217 123.216 119.950 0.081 0.000 2.467 234 F HA 0.132 4.659 4.527 -0.000 0.000 0.362 234 F C 0.073 175.903 175.800 0.049 0.000 1.090 234 F CA -0.621 57.421 58.000 0.070 0.000 1.202 234 F CB 0.511 39.550 39.000 0.066 0.000 1.113 234 F HN 0.383 nan 8.300 nan 0.000 0.541 235 L N 3.848 125.196 121.223 0.209 0.000 2.342 235 L HA 0.600 4.939 4.340 -0.000 0.000 0.285 235 L C 0.470 177.416 176.870 0.127 0.000 1.095 235 L CA 0.089 55.014 54.840 0.142 0.000 0.843 235 L CB -0.154 41.968 42.059 0.105 0.000 1.201 235 L HN 0.826 nan 8.230 nan 0.000 0.445 236 G N 3.075 111.941 108.800 0.111 0.000 2.339 236 G HA2 0.022 3.982 3.960 -0.000 0.000 0.275 236 G HA3 0.022 3.982 3.960 -0.000 0.000 0.275 236 G C -1.413 173.527 174.900 0.067 0.000 1.323 236 G CA -0.832 44.316 45.100 0.080 0.000 0.927 236 G HN 0.444 nan 8.290 nan 0.000 0.486 237 D N 0.389 120.816 120.400 0.045 0.000 2.338 237 D HA 0.392 5.032 4.640 -0.000 0.000 0.255 237 D C 1.702 178.019 176.300 0.027 0.000 1.237 237 D CA -0.135 53.885 54.000 0.033 0.000 0.883 237 D CB 0.976 41.789 40.800 0.021 0.000 1.087 237 D HN 0.291 nan 8.370 nan 0.000 0.485 238 Q N 2.903 122.726 119.800 0.038 0.000 2.197 238 Q HA -0.199 4.141 4.340 -0.000 0.000 0.207 238 Q C 1.960 177.963 176.000 0.006 0.000 0.984 238 Q CA 2.018 57.842 55.803 0.036 0.000 0.869 238 Q CB -0.725 28.043 28.738 0.050 0.000 0.906 238 Q HN 0.833 nan 8.270 nan 0.000 0.426 239 E N 0.798 121.001 120.200 0.004 0.000 2.047 239 E HA 0.012 4.361 4.350 -0.000 0.000 0.191 239 E C 2.046 178.635 176.600 -0.019 0.000 0.987 239 E CA 1.409 57.806 56.400 -0.005 0.000 0.799 239 E CB -0.749 28.951 29.700 0.001 0.000 0.752 239 E HN 0.454 nan 8.360 nan 0.000 0.449 240 A N 0.184 122.994 122.820 -0.017 0.000 1.969 240 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 240 A C 2.432 179.983 177.584 -0.055 0.000 1.169 240 A CA 1.331 53.352 52.037 -0.027 0.000 0.635 240 A CB -0.323 18.668 19.000 -0.015 0.000 0.810 240 A HN 0.495 nan 8.150 nan 0.000 0.445 241 I N -0.813 119.714 120.570 -0.072 0.000 2.353 241 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 241 I C 2.461 178.465 176.117 -0.189 0.000 1.119 241 I CA 0.808 62.014 61.300 -0.156 0.000 1.417 241 I CB -0.203 37.689 38.000 -0.181 0.000 1.078 241 I HN 0.275 nan 8.210 nan 0.000 0.421 242 Q N 0.553 120.285 119.800 -0.114 0.000 2.230 242 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 242 Q C 2.364 178.322 176.000 -0.070 0.000 0.963 242 Q CA 1.488 57.238 55.803 -0.089 0.000 0.866 242 Q CB -0.233 28.482 28.738 -0.038 0.000 0.931 242 Q HN 0.537 nan 8.270 nan 0.000 0.452 243 A N 0.579 123.363 122.820 -0.059 0.000 1.929 243 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 243 A C 2.256 179.809 177.584 -0.052 0.000 1.176 243 A CA 1.407 53.418 52.037 -0.044 0.000 0.628 243 A CB -0.407 18.573 19.000 -0.032 0.000 0.816 243 A HN 0.320 nan 8.150 nan 0.000 0.444 244 A N -0.017 122.759 122.820 -0.075 0.000 1.930 244 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 244 A C 2.072 179.605 177.584 -0.084 0.000 1.175 244 A CA 1.386 53.376 52.037 -0.078 0.000 0.627 244 A CB -0.522 18.418 19.000 -0.101 0.000 0.815 244 A HN 0.481 nan 8.150 nan 0.000 0.443 245 I N -0.696 119.807 120.570 -0.112 0.000 2.252 245 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 245 I C 2.511 178.603 176.117 -0.041 0.000 1.102 245 I CA 1.679 62.925 61.300 -0.091 0.000 1.385 245 I CB -0.200 37.732 38.000 -0.114 0.000 1.064 245 I HN 0.344 nan 8.210 nan 0.000 0.414 246 K N 1.476 121.854 120.400 -0.037 0.000 2.147 246 K HA -0.243 4.076 4.320 -0.000 0.000 0.205 246 K C 2.187 178.778 176.600 -0.016 0.000 1.049 246 K CA 1.415 57.691 56.287 -0.019 0.000 0.936 246 K CB 0.008 32.497 32.500 -0.018 0.000 0.722 246 K HN 0.120 nan 8.250 nan 0.000 0.446 247 K N 0.294 120.680 120.400 -0.023 0.000 2.057 247 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 247 K C 1.791 178.384 176.600 -0.013 0.000 1.049 247 K CA 1.309 57.585 56.287 -0.019 0.000 0.931 247 K CB 0.091 32.578 32.500 -0.022 0.000 0.714 247 K HN -0.011 nan 8.250 nan 0.000 0.440 248 V N 1.835 121.743 119.914 -0.010 0.000 2.358 248 V HA -0.216 3.903 4.120 -0.000 0.000 0.246 248 V C 1.951 178.055 176.094 0.017 0.000 1.047 248 V CA 1.961 64.264 62.300 0.006 0.000 1.035 248 V CB -0.432 31.398 31.823 0.012 0.000 0.658 248 V HN 0.398 nan 8.190 nan 0.000 0.452 249 E N 0.010 120.220 120.200 0.016 0.000 2.077 249 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 249 E C 1.799 178.407 176.600 0.013 0.000 0.989 249 E CA 1.403 57.818 56.400 0.024 0.000 0.800 249 E CB -0.254 29.458 29.700 0.021 0.000 0.746 249 E HN 0.554 nan 8.360 nan 0.000 0.452 250 D N 0.801 121.201 120.400 0.001 0.000 2.351 250 D HA -0.117 4.523 4.640 -0.000 0.000 0.216 250 D C 1.604 177.895 176.300 -0.016 0.000 0.968 250 D CA 0.670 54.666 54.000 -0.007 0.000 0.899 250 D CB -0.109 40.685 40.800 -0.011 0.000 0.907 250 D HN 0.271 nan 8.370 nan 0.000 0.514 251 Q N -0.382 119.406 119.800 -0.019 0.000 2.291 251 Q HA -0.015 4.325 4.340 -0.000 0.000 0.205 251 Q C 1.722 177.691 176.000 -0.051 0.000 0.970 251 Q CA 1.092 56.868 55.803 -0.045 0.000 0.876 251 Q CB 0.087 28.791 28.738 -0.057 0.000 0.935 251 Q HN 0.204 nan 8.270 nan 0.000 0.455 252 G N -0.174 108.617 108.800 -0.016 0.000 3.434 252 G HA2 0.221 4.181 3.960 -0.000 0.000 0.258 252 G HA3 0.221 4.181 3.960 -0.000 0.000 0.258 252 G C -0.056 174.845 174.900 0.002 0.000 1.128 252 G CA -0.072 45.029 45.100 0.002 0.000 0.792 252 G HN 0.142 nan 8.290 nan 0.000 0.539 253 K N -0.555 119.840 120.400 -0.008 0.000 2.207 253 K HA 1.062 5.382 4.320 -0.000 0.000 0.255 253 K C -0.184 176.407 176.600 -0.015 0.000 0.941 253 K CA 0.006 56.288 56.287 -0.009 0.000 0.825 253 K CB 1.289 33.785 32.500 -0.007 0.000 1.119 253 K HN 1.672 nan 8.250 nan 0.000 0.430 254 V N 0.000 119.906 119.914 -0.014 0.000 2.409 254 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 254 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 254 V CB 0.000 31.811 31.823 -0.021 0.000 1.184 254 V HN 0.000 nan 8.190 nan 0.000 0.556