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 4pro_1_B DATA FIRST_RESID 1 DATA SEQUENCE ANIVGGIEYS INNASLcSVG FSVTRGATKG FVTAGHcGTV NATARIGGAV DATA SEQUENCE VGTFAARVFP GNDRAWVSLT SAQTLLPRVA NGSSFVTVRG STEAAVGAAV DATA SEQUENCE cRSGRTTGYQ cGTITAKNVT ANYAEGAVRG LTQGNAcMGR GDSGGSWITS DATA SEQUENCE AGQAQGVASG GNVQSNGNNc GIPASQRSSL FERLQPILSQ YGLSLVTG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 N N 1.260 119.959 118.700 -0.002 0.000 2.414 2 N HA 0.410 5.150 4.740 0.000 0.000 0.256 2 N C -0.823 174.661 175.510 -0.043 0.000 1.029 2 N CA -0.237 52.799 53.050 -0.024 0.000 0.948 2 N CB 0.900 39.372 38.487 -0.025 0.000 1.102 2 N HN 0.479 nan 8.380 nan 0.000 0.496 3 I N 3.275 123.815 120.570 -0.050 0.000 2.308 3 I HA 0.217 4.387 4.170 0.000 0.000 0.293 3 I C 0.232 176.278 176.117 -0.117 0.000 1.078 3 I CA -0.442 60.810 61.300 -0.081 0.000 1.292 3 I CB -0.283 37.710 38.000 -0.012 0.000 1.423 3 I HN 0.021 nan 8.210 nan 0.000 0.493 4 V N 4.859 124.684 119.914 -0.148 0.000 2.709 4 V HA 0.642 4.762 4.120 0.000 0.000 0.308 4 V C 0.688 176.684 176.094 -0.164 0.000 1.062 4 V CA -0.916 61.302 62.300 -0.136 0.000 0.901 4 V CB 2.151 33.929 31.823 -0.075 0.000 1.003 4 V HN 0.853 nan 8.190 nan 0.000 0.425 5 G N 1.568 110.270 108.800 -0.162 0.000 2.398 5 G HA2 0.469 4.429 3.960 0.000 0.000 0.246 5 G HA3 0.469 4.429 3.960 0.000 0.000 0.246 5 G C 1.048 175.843 174.900 -0.174 0.000 1.289 5 G CA 0.754 45.694 45.100 -0.266 0.000 0.869 5 G HN 1.913 nan 8.290 nan 0.000 0.543 6 G N 1.080 109.761 108.800 -0.198 0.000 2.194 6 G HA2 -0.239 3.721 3.960 0.000 0.000 0.236 6 G HA3 -0.239 3.721 3.960 0.000 0.000 0.236 6 G C 0.597 175.461 174.900 -0.060 0.000 0.987 6 G CA 0.358 45.395 45.100 -0.105 0.000 0.635 6 G HN 1.589 nan 8.290 nan 0.000 0.520 7 I N -0.645 119.880 120.570 -0.076 0.000 2.662 7 I HA 0.732 4.902 4.170 0.000 0.000 0.291 7 I C 0.500 176.619 176.117 0.003 0.000 1.046 7 I CA -0.898 60.381 61.300 -0.035 0.000 1.361 7 I CB 1.114 39.090 38.000 -0.040 0.000 1.429 7 I HN 0.198 nan 8.210 nan 0.000 0.558 8 E N 4.272 124.491 120.200 0.032 0.000 2.383 8 E HA 0.225 4.575 4.350 0.000 0.000 0.264 8 E C -1.657 175.035 176.600 0.154 0.000 1.050 8 E CA -0.388 56.051 56.400 0.066 0.000 0.896 8 E CB 0.809 30.521 29.700 0.021 0.000 0.982 8 E HN 0.678 nan 8.360 nan 0.000 0.424 9 Y N 0.081 120.373 120.300 -0.013 0.000 2.552 9 Y HA 0.423 4.973 4.550 0.000 0.000 0.337 9 Y C -1.256 174.683 175.900 0.064 0.000 1.094 9 Y CA -1.074 57.043 58.100 0.029 0.000 1.028 9 Y CB 0.777 39.265 38.460 0.047 0.000 1.321 9 Y HN 0.403 nan 8.280 nan 0.000 0.456 10 S N 3.468 119.187 115.700 0.031 0.000 2.608 10 S HA 0.781 5.251 4.470 0.000 0.000 0.291 10 S C -0.848 173.765 174.600 0.023 0.000 1.146 10 S CA -0.527 57.632 58.200 -0.069 0.000 1.043 10 S CB 1.550 64.748 63.200 -0.004 0.000 1.037 10 S HN 1.259 nan 8.310 nan 0.000 0.520 11 I N 0.858 121.404 120.570 -0.041 0.000 2.410 11 I HA 0.592 4.762 4.170 0.000 0.000 0.286 11 I C -0.333 175.778 176.117 -0.010 0.000 1.009 11 I CA -0.059 61.270 61.300 0.049 0.000 1.111 11 I CB 0.868 38.877 38.000 0.016 0.000 1.262 11 I HN 0.760 nan 8.210 nan 0.000 0.443 12 N N 5.113 123.826 118.700 0.021 0.000 2.741 12 N HA -0.262 4.478 4.740 0.000 0.000 0.250 12 N C 0.188 175.695 175.510 -0.006 0.000 1.115 12 N CA 1.222 54.269 53.050 -0.004 0.000 0.724 12 N CB -1.349 37.114 38.487 -0.039 0.000 1.090 12 N HN 0.908 nan 8.380 nan 0.000 0.558 13 N N -3.352 115.351 118.700 0.005 0.000 2.732 13 N HA -0.291 4.449 4.740 0.000 0.000 0.250 13 N C 0.776 176.276 175.510 -0.015 0.000 1.097 13 N CA 1.429 54.479 53.050 -0.000 0.000 0.812 13 N CB -1.088 37.401 38.487 0.003 0.000 1.148 13 N HN 0.689 nan 8.380 nan 0.000 0.572 14 A N -0.951 121.852 122.820 -0.028 0.000 1.999 14 A HA 0.329 4.649 4.320 0.000 0.000 0.200 14 A C 0.925 178.481 177.584 -0.047 0.000 1.363 14 A CA 1.297 53.313 52.037 -0.035 0.000 0.844 14 A CB 0.353 19.331 19.000 -0.037 0.000 0.954 14 A HN 0.376 nan 8.150 nan 0.000 0.481 15 S N -1.036 114.624 115.700 -0.067 0.000 2.634 15 S HA 0.818 5.288 4.470 0.000 0.000 0.296 15 S C -0.851 173.669 174.600 -0.133 0.000 1.104 15 S CA -0.726 57.423 58.200 -0.085 0.000 0.920 15 S CB 1.298 64.447 63.200 -0.085 0.000 1.111 15 S HN 0.240 nan 8.310 nan 0.000 0.493 16 L N 0.075 121.215 121.223 -0.138 0.000 2.330 16 L HA 0.859 5.199 4.340 0.000 0.000 0.271 16 L C -0.474 176.255 176.870 -0.235 0.000 1.013 16 L CA -0.560 54.160 54.840 -0.199 0.000 0.816 16 L CB 1.739 43.729 42.059 -0.116 0.000 1.287 16 L HN 0.819 nan 8.230 nan 0.000 0.435 17 c N -0.650 117.727 118.600 -0.372 0.000 3.293 17 c HA 0.613 5.183 4.570 0.000 0.000 0.362 17 c C -0.683 173.369 174.090 -0.062 0.000 1.539 17 c CA -0.549 55.638 56.329 -0.238 0.000 1.201 17 c CB 2.613 44.959 42.510 -0.274 0.000 1.770 17 c HN 0.836 nan 8.230 nan 0.000 0.440 18 S N 0.284 116.086 115.700 0.171 0.000 2.503 18 S HA 0.625 5.095 4.470 0.000 0.000 0.301 18 S C -0.628 174.077 174.600 0.176 0.000 1.087 18 S CA -0.452 57.857 58.200 0.182 0.000 1.042 18 S CB 1.585 64.816 63.200 0.053 0.000 1.043 18 S HN 0.531 nan 8.310 nan 0.000 0.489 19 V N 2.889 122.732 119.914 -0.118 0.000 2.843 19 V HA 0.260 4.380 4.120 0.000 0.000 0.305 19 V C 1.454 177.327 176.094 -0.368 0.000 1.065 19 V CA 0.720 62.673 62.300 -0.578 0.000 1.116 19 V CB 1.013 32.296 31.823 -0.900 0.000 0.968 19 V HN 1.113 nan 8.190 nan 0.000 0.487 20 G N 3.226 111.854 108.800 -0.288 0.000 2.655 20 G HA2 0.201 4.161 3.960 0.000 0.000 0.217 20 G HA3 0.201 4.161 3.960 0.000 0.000 0.217 20 G C -0.295 174.171 174.900 -0.724 0.000 1.279 20 G CA 0.282 45.183 45.100 -0.332 0.000 0.870 20 G HN 0.468 nan 8.290 nan 0.000 0.560 21 F N -0.461 119.512 119.950 0.039 0.000 2.619 21 F HA 0.504 5.031 4.527 -0.000 0.000 0.308 21 F C -0.034 175.803 175.800 0.062 0.000 1.097 21 F CA -0.908 57.108 58.000 0.027 0.000 0.953 21 F CB 2.063 41.088 39.000 0.042 0.000 1.287 21 F HN -0.049 nan 8.300 nan 0.000 0.446 22 S N 1.730 117.555 115.700 0.209 0.000 2.549 22 S HA 0.607 5.077 4.470 0.000 0.000 0.283 22 S C -0.287 174.399 174.600 0.143 0.000 1.320 22 S CA -0.511 57.782 58.200 0.154 0.000 1.058 22 S CB 0.784 64.029 63.200 0.075 0.000 0.882 22 S HN 0.583 nan 8.310 nan 0.000 0.498 23 V N 0.337 120.321 119.914 0.116 0.000 3.202 23 V HA 0.992 5.112 4.120 0.000 0.000 0.306 23 V C -0.497 175.603 176.094 0.011 0.000 1.283 23 V CA -0.954 61.372 62.300 0.043 0.000 1.065 23 V CB 1.803 33.630 31.823 0.007 0.000 1.079 23 V HN 0.876 nan 8.190 nan 0.000 0.448 24 T N -0.873 113.654 114.554 -0.046 0.000 2.900 24 T HA 0.713 5.063 4.350 0.000 0.000 0.303 24 T C -0.959 173.670 174.700 -0.119 0.000 1.142 24 T CA -0.710 61.361 62.100 -0.048 0.000 1.007 24 T CB 2.284 71.139 68.868 -0.022 0.000 1.156 24 T HN 1.127 nan 8.240 nan 0.000 0.490 25 R N 1.115 121.550 120.500 -0.109 0.000 2.468 25 R HA 0.526 4.866 4.340 0.000 0.000 0.302 25 R C 1.064 177.340 176.300 -0.041 0.000 1.041 25 R CA 0.588 56.606 56.100 -0.136 0.000 0.899 25 R CB 0.611 30.775 30.300 -0.227 0.000 1.167 25 R HN 1.333 nan 8.270 nan 0.000 0.483 26 G N 2.966 111.745 108.800 -0.035 0.000 2.629 26 G HA2 -0.454 3.506 3.960 0.000 0.000 0.313 26 G HA3 -0.454 3.506 3.960 0.000 0.000 0.313 26 G C 0.481 175.379 174.900 -0.003 0.000 1.217 26 G CA 0.535 45.628 45.100 -0.012 0.000 0.994 26 G HN 0.725 nan 8.290 nan 0.000 0.549 27 A N -0.418 122.409 122.820 0.010 0.000 2.387 27 A HA 0.596 4.916 4.320 0.000 0.000 0.234 27 A C 1.060 178.660 177.584 0.027 0.000 1.253 27 A CA 1.531 53.576 52.037 0.014 0.000 0.894 27 A CB 0.033 19.041 19.000 0.013 0.000 0.963 27 A HN 1.060 nan 8.150 nan 0.000 0.508 28 T N 1.978 116.557 114.554 0.042 0.000 2.780 28 T HA 0.294 4.644 4.350 0.000 0.000 0.294 28 T C 0.024 174.774 174.700 0.084 0.000 0.949 28 T CA -0.067 62.080 62.100 0.079 0.000 1.074 28 T CB 0.863 69.820 68.868 0.147 0.000 0.910 28 T HN 0.328 nan 8.240 nan 0.000 0.501 29 K N 1.723 122.170 120.400 0.078 0.000 2.118 29 K HA 0.697 5.017 4.320 0.000 0.000 0.264 29 K C 0.531 177.205 176.600 0.122 0.000 1.000 29 K CA -0.686 55.647 56.287 0.076 0.000 0.929 29 K CB 1.338 33.868 32.500 0.051 0.000 1.021 29 K HN 0.805 nan 8.250 nan 0.000 0.463 30 G N 0.909 109.785 108.800 0.128 0.000 2.428 30 G HA2 0.503 4.463 3.960 0.000 0.000 0.304 30 G HA3 0.503 4.463 3.960 0.000 0.000 0.304 30 G C -1.988 173.020 174.900 0.180 0.000 1.303 30 G CA -0.878 44.301 45.100 0.132 0.000 0.825 30 G HN 0.499 nan 8.290 nan 0.000 0.484 31 F N -0.758 119.231 119.950 0.066 0.000 2.641 31 F HA 0.781 5.308 4.527 0.000 0.000 0.308 31 F C -0.296 175.527 175.800 0.037 0.000 1.105 31 F CA -1.458 56.549 58.000 0.011 0.000 0.964 31 F CB 1.046 39.987 39.000 -0.099 0.000 1.294 31 F HN 0.801 nan 8.300 nan 0.000 0.442 32 V N -0.149 120.006 119.914 0.401 0.000 2.997 32 V HA 0.943 5.063 4.120 0.000 0.000 0.311 32 V C -0.177 176.136 176.094 0.365 0.000 1.066 32 V CA 0.280 62.778 62.300 0.330 0.000 1.039 32 V CB 1.045 33.059 31.823 0.319 0.000 1.081 32 V HN 1.327 nan 8.190 nan 0.000 0.467 33 T N 0.465 115.185 114.554 0.276 0.000 2.661 33 T HA 0.623 4.973 4.350 0.000 0.000 0.303 33 T C -0.732 174.095 174.700 0.211 0.000 1.658 33 T CA 0.018 62.267 62.100 0.249 0.000 0.974 33 T CB 0.991 70.049 68.868 0.316 0.000 1.857 33 T HN 1.774 nan 8.240 nan 0.000 0.475 34 A N 0.234 123.136 122.820 0.137 0.000 2.388 34 A HA 0.585 4.905 4.320 0.000 0.000 0.257 34 A C 1.557 179.144 177.584 0.005 0.000 1.095 34 A CA 0.456 52.494 52.037 0.002 0.000 0.791 34 A CB 0.001 18.813 19.000 -0.313 0.000 1.029 34 A HN 1.166 nan 8.150 nan 0.000 0.489 35 G N 0.432 109.272 108.800 0.065 0.000 2.443 35 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 35 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 35 G C 1.155 176.008 174.900 -0.079 0.000 1.131 35 G CA 1.148 46.330 45.100 0.136 0.000 0.775 35 G HN 1.048 nan 8.290 nan 0.000 0.547 36 H N -1.176 117.610 119.070 -0.473 0.000 2.556 36 H HA 0.096 4.652 4.556 -0.000 0.000 0.268 36 H C 1.689 176.794 175.328 -0.372 0.000 0.996 36 H CA 0.687 56.229 56.048 -0.843 0.000 1.157 36 H CB -0.577 28.134 29.762 -1.752 0.000 1.355 36 H HN 0.269 nan 8.280 nan 0.000 0.597 37 c N 0.974 119.354 118.600 -0.367 0.000 2.464 37 c HA 0.347 4.917 4.570 0.000 0.000 0.278 37 c C 1.647 175.579 174.090 -0.263 0.000 1.375 37 c CA 0.643 56.870 56.329 -0.171 0.000 1.761 37 c CB -0.465 42.090 42.510 0.074 0.000 1.944 37 c HN 0.823 nan 8.230 nan 0.000 0.509 38 G N -0.672 107.832 108.800 -0.494 0.000 2.649 38 G HA2 0.565 4.525 3.960 0.000 0.000 0.290 38 G HA3 0.565 4.525 3.960 0.000 0.000 0.290 38 G C -1.007 173.508 174.900 -0.642 0.000 1.426 38 G CA 0.239 44.723 45.100 -1.027 0.000 0.794 38 G HN 0.202 nan 8.290 nan 0.000 0.483 39 T N -2.349 111.882 114.554 -0.538 0.000 2.932 39 T HA 0.638 4.988 4.350 0.000 0.000 0.289 39 T C 0.096 174.692 174.700 -0.172 0.000 1.039 39 T CA -0.656 61.312 62.100 -0.220 0.000 1.024 39 T CB 1.605 70.395 68.868 -0.129 0.000 1.090 39 T HN 0.711 nan 8.240 nan 0.000 0.496 40 V N 3.645 123.532 119.914 -0.046 0.000 2.644 40 V HA 0.058 4.178 4.120 0.000 0.000 0.305 40 V C 1.064 177.139 176.094 -0.031 0.000 1.053 40 V CA 0.689 62.981 62.300 -0.014 0.000 1.186 40 V CB -0.672 31.144 31.823 -0.013 0.000 0.895 40 V HN 1.110 nan 8.190 nan 0.000 0.490 41 N N 0.299 118.992 118.700 -0.012 0.000 2.980 41 N HA -0.166 4.574 4.740 0.000 0.000 0.219 41 N C 0.483 175.994 175.510 0.001 0.000 0.883 41 N CA 1.173 54.213 53.050 -0.018 0.000 1.018 41 N CB -0.982 37.487 38.487 -0.030 0.000 1.041 41 N HN 0.994 nan 8.380 nan 0.000 0.592 42 A N 0.649 123.459 122.820 -0.017 0.000 2.492 42 A HA 0.390 4.710 4.320 0.000 0.000 0.236 42 A C 0.588 178.242 177.584 0.117 0.000 1.078 42 A CA 0.904 52.917 52.037 -0.040 0.000 0.773 42 A CB 0.240 19.061 19.000 -0.298 0.000 1.023 42 A HN 0.165 nan 8.150 nan 0.000 0.504 43 T N 1.541 116.150 114.554 0.093 0.000 2.767 43 T HA 0.542 4.892 4.350 0.000 0.000 0.284 43 T C 0.164 174.985 174.700 0.201 0.000 0.973 43 T CA 0.420 62.593 62.100 0.120 0.000 0.996 43 T CB 1.085 69.989 68.868 0.061 0.000 0.927 43 T HN 1.003 nan 8.240 nan 0.000 0.456 44 A N 4.672 127.623 122.820 0.219 0.000 2.274 44 A HA 0.687 5.007 4.320 0.000 0.000 0.309 44 A C 0.183 177.900 177.584 0.221 0.000 1.226 44 A CA -0.646 51.576 52.037 0.308 0.000 0.853 44 A CB 0.466 19.604 19.000 0.230 0.000 1.146 44 A HN 0.804 nan 8.150 nan 0.000 0.518 45 R N 1.792 122.441 120.500 0.248 0.000 2.621 45 R HA 0.640 4.980 4.340 0.000 0.000 0.292 45 R C -1.431 174.980 176.300 0.184 0.000 0.969 45 R CA -0.447 55.752 56.100 0.164 0.000 0.887 45 R CB 2.081 32.446 30.300 0.107 0.000 1.180 45 R HN 0.708 nan 8.270 nan 0.000 0.450 46 I N 1.400 122.049 120.570 0.132 0.000 2.418 46 I HA 0.243 4.413 4.170 0.000 0.000 0.287 46 I C 0.742 176.900 176.117 0.068 0.000 1.008 46 I CA -0.166 61.200 61.300 0.109 0.000 1.104 46 I CB 2.117 40.168 38.000 0.086 0.000 1.264 46 I HN 0.964 nan 8.210 nan 0.000 0.438 47 G N 4.258 113.092 108.800 0.056 0.000 2.283 47 G HA2 -0.170 3.790 3.960 0.000 0.000 0.280 47 G HA3 -0.170 3.790 3.960 0.000 0.000 0.280 47 G C 0.980 175.901 174.900 0.034 0.000 1.029 47 G CA 0.644 45.767 45.100 0.038 0.000 0.840 47 G HN 1.458 nan 8.290 nan 0.000 0.505 48 G N -2.060 106.764 108.800 0.040 0.000 2.258 48 G HA2 0.200 4.160 3.960 0.000 0.000 0.233 48 G HA3 0.200 4.160 3.960 0.000 0.000 0.233 48 G C 0.775 175.698 174.900 0.037 0.000 1.006 48 G CA 1.192 46.312 45.100 0.034 0.000 0.620 48 G HN 2.303 nan 8.290 nan 0.000 0.511 49 A N 0.085 122.930 122.820 0.041 0.000 2.303 49 A HA 0.776 5.096 4.320 0.000 0.000 0.317 49 A C 0.310 177.925 177.584 0.051 0.000 1.149 49 A CA -0.010 52.051 52.037 0.039 0.000 0.822 49 A CB 1.662 20.681 19.000 0.032 0.000 1.131 49 A HN 1.095 nan 8.150 nan 0.000 0.493 50 V N 3.061 123.000 119.914 0.043 0.000 2.439 50 V HA 0.141 4.261 4.120 0.000 0.000 0.271 50 V C 1.302 177.420 176.094 0.040 0.000 1.040 50 V CA 0.729 63.057 62.300 0.046 0.000 1.002 50 V CB 0.815 32.656 31.823 0.031 0.000 1.000 50 V HN 0.928 nan 8.190 nan 0.000 0.477 51 V N 2.640 122.586 119.914 0.053 0.000 3.565 51 V HA 0.749 4.870 4.120 0.000 0.000 0.260 51 V C 0.781 176.875 176.094 0.001 0.000 1.231 51 V CA 0.984 63.309 62.300 0.042 0.000 1.100 51 V CB -0.106 31.765 31.823 0.080 0.000 0.807 51 V HN 0.974 nan 8.190 nan 0.000 0.454 52 G N 0.084 108.872 108.800 -0.020 0.000 2.317 52 G HA2 0.494 4.454 3.960 0.000 0.000 0.293 52 G HA3 0.494 4.454 3.960 0.000 0.000 0.293 52 G C -0.758 174.085 174.900 -0.095 0.000 1.287 52 G CA 0.173 45.218 45.100 -0.092 0.000 0.850 52 G HN 0.895 nan 8.290 nan 0.000 0.515 53 T N -2.174 112.277 114.554 -0.171 0.000 2.903 53 T HA 0.674 5.024 4.350 0.000 0.000 0.299 53 T C -0.866 173.693 174.700 -0.234 0.000 1.093 53 T CA -0.672 61.367 62.100 -0.102 0.000 1.002 53 T CB 1.676 70.503 68.868 -0.068 0.000 1.127 53 T HN 0.586 nan 8.240 nan 0.000 0.488 54 F N 1.796 121.584 119.950 -0.271 0.000 2.571 54 F HA 0.457 4.985 4.527 0.001 0.000 0.384 54 F C 1.518 177.051 175.800 -0.445 0.000 1.058 54 F CA -0.004 57.786 58.000 -0.349 0.000 1.200 54 F CB 0.490 39.368 39.000 -0.203 0.000 1.077 54 F HN 0.924 nan 8.300 nan 0.000 0.558 55 A N 3.129 125.547 122.820 -0.669 0.000 2.044 55 A HA 0.676 4.996 4.320 0.000 0.000 0.213 55 A C 0.750 178.008 177.584 -0.543 0.000 1.169 55 A CA 0.878 52.454 52.037 -0.768 0.000 0.724 55 A CB -0.040 18.061 19.000 -1.498 0.000 0.840 55 A HN 0.812 nan 8.150 nan 0.000 0.463 56 A N -0.866 121.632 122.820 -0.538 0.000 2.608 56 A HA 0.736 5.056 4.320 0.000 0.000 0.292 56 A C -0.926 176.625 177.584 -0.054 0.000 1.066 56 A CA -0.329 51.573 52.037 -0.225 0.000 0.676 56 A CB 1.007 19.858 19.000 -0.249 0.000 1.277 56 A HN 1.084 nan 8.150 nan 0.000 0.413 57 R N -1.450 119.137 120.500 0.146 0.000 2.728 57 R HA 0.730 5.070 4.340 0.000 0.000 0.274 57 R C -2.219 174.253 176.300 0.287 0.000 1.032 57 R CA -0.638 55.613 56.100 0.252 0.000 0.866 57 R CB 0.830 31.267 30.300 0.228 0.000 1.263 57 R HN 1.121 nan 8.270 nan 0.000 0.475 58 V N 1.185 121.289 119.914 0.316 0.000 2.655 58 V HA 0.797 4.917 4.120 0.000 0.000 0.301 58 V C -1.623 174.696 176.094 0.375 0.000 1.082 58 V CA -0.466 62.005 62.300 0.286 0.000 0.899 58 V CB 1.511 33.483 31.823 0.248 0.000 1.014 58 V HN 0.789 nan 8.190 nan 0.000 0.429 59 F N 7.032 127.063 119.950 0.135 0.000 2.655 59 F HA 0.686 5.213 4.527 -0.000 0.000 0.324 59 F C -2.621 173.243 175.800 0.106 0.000 1.081 59 F CA -0.759 57.325 58.000 0.139 0.000 1.088 59 F CB 1.619 40.717 39.000 0.163 0.000 1.327 59 F HN 0.484 nan 8.300 nan 0.000 0.522 60 P HA 0.654 nan 4.420 nan 0.000 0.329 60 P C 0.655 177.865 177.300 -0.150 0.000 1.319 60 P CA 1.039 63.732 63.100 -0.679 0.000 0.742 60 P CB 0.541 31.862 31.700 -0.631 0.000 1.564 61 G N -1.050 107.699 108.800 -0.084 0.000 3.757 61 G HA2 -0.195 3.765 3.960 0.000 0.000 0.215 61 G HA3 -0.195 3.765 3.960 0.000 0.000 0.215 61 G C 0.423 175.356 174.900 0.055 0.000 1.411 61 G CA 0.314 45.408 45.100 -0.009 0.000 0.896 61 G HN 0.699 nan 8.290 nan 0.000 0.581 62 N N 0.662 119.435 118.700 0.122 0.000 2.890 62 N HA 0.611 5.351 4.740 0.000 0.000 0.317 62 N C -1.602 174.111 175.510 0.338 0.000 1.355 62 N CA -0.184 52.976 53.050 0.182 0.000 0.803 62 N CB 1.555 40.138 38.487 0.160 0.000 1.465 62 N HN 0.283 nan 8.380 nan 0.000 0.591 63 D N 0.274 120.890 120.400 0.359 0.000 2.823 63 D HA 0.174 4.814 4.640 0.000 0.000 0.255 63 D C -1.166 175.318 176.300 0.305 0.000 1.257 63 D CA -0.296 53.975 54.000 0.451 0.000 0.803 63 D CB 0.370 41.481 40.800 0.519 0.000 1.384 63 D HN 0.558 nan 8.370 nan 0.000 0.541 64 R N 0.364 121.049 120.500 0.308 0.000 2.774 64 R HA 0.975 5.315 4.340 0.000 0.000 0.272 64 R C -1.409 175.098 176.300 0.346 0.000 1.000 64 R CA -1.153 55.133 56.100 0.311 0.000 0.906 64 R CB 1.895 32.389 30.300 0.324 0.000 1.227 64 R HN 0.071 nan 8.270 nan 0.000 0.468 65 A N 1.526 124.546 122.820 0.333 0.000 2.586 65 A HA 0.635 4.955 4.320 0.000 0.000 0.291 65 A C -2.227 175.473 177.584 0.193 0.000 1.062 65 A CA -0.772 51.420 52.037 0.258 0.000 0.666 65 A CB 1.594 20.765 19.000 0.286 0.000 1.281 65 A HN 0.856 nan 8.150 nan 0.000 0.421 66 W N 0.705 121.834 121.300 -0.285 0.000 3.138 66 W HA 0.653 5.313 4.660 0.000 0.000 0.331 66 W C -2.417 173.737 176.519 -0.608 0.000 1.166 66 W CA -0.987 56.115 57.345 -0.404 0.000 1.212 66 W CB 0.946 30.210 29.460 -0.327 0.000 1.399 66 W HN 0.597 nan 8.180 nan 0.000 0.514 67 V N 3.995 123.423 119.914 -0.810 0.000 2.334 67 V HA 0.172 4.292 4.120 0.000 0.000 0.281 67 V C 0.657 176.297 176.094 -0.758 0.000 1.016 67 V CA -0.586 61.051 62.300 -1.104 0.000 0.832 67 V CB 0.874 31.712 31.823 -1.641 0.000 0.999 67 V HN 0.533 nan 8.190 nan 0.000 0.439 68 S N 6.570 121.800 115.700 -0.784 0.000 2.498 68 S HA 0.562 5.032 4.470 0.000 0.000 0.281 68 S C -0.359 174.086 174.600 -0.259 0.000 1.265 68 S CA -0.479 57.474 58.200 -0.410 0.000 1.071 68 S CB 0.265 63.193 63.200 -0.453 0.000 0.894 68 S HN 0.488 nan 8.310 nan 0.000 0.491 69 L N 2.715 123.866 121.223 -0.120 0.000 2.387 69 L HA 0.533 4.873 4.340 0.000 0.000 0.266 69 L C 1.146 177.997 176.870 -0.032 0.000 1.059 69 L CA -1.026 53.771 54.840 -0.073 0.000 0.801 69 L CB 1.139 43.192 42.059 -0.009 0.000 1.223 69 L HN 0.838 nan 8.230 nan 0.000 0.456 70 T N -2.841 111.701 114.554 -0.019 0.000 2.899 70 T HA 0.051 4.401 4.350 0.000 0.000 0.295 70 T C 1.141 175.843 174.700 0.004 0.000 1.033 70 T CA -0.175 61.920 62.100 -0.008 0.000 1.084 70 T CB 1.192 70.057 68.868 -0.004 0.000 0.979 70 T HN 0.726 nan 8.240 nan 0.000 0.532 71 S N 0.880 116.584 115.700 0.005 0.000 2.571 71 S HA -0.016 4.454 4.470 0.000 0.000 0.245 71 S C 1.761 176.366 174.600 0.009 0.000 0.976 71 S CA 0.282 58.487 58.200 0.009 0.000 0.954 71 S CB -0.842 62.363 63.200 0.008 0.000 0.756 71 S HN 1.020 nan 8.310 nan 0.000 0.535 72 A N -0.012 122.813 122.820 0.009 0.000 2.267 72 A HA 0.298 4.618 4.320 0.000 0.000 0.213 72 A C 0.971 178.562 177.584 0.011 0.000 1.192 72 A CA -0.281 51.761 52.037 0.009 0.000 0.851 72 A CB -0.003 19.002 19.000 0.008 0.000 0.881 72 A HN 0.490 nan 8.150 nan 0.000 0.494 73 Q N 0.581 120.391 119.800 0.016 0.000 2.394 73 Q HA 0.293 4.633 4.340 0.000 0.000 0.248 73 Q C -0.686 175.322 176.000 0.014 0.000 0.992 73 Q CA 0.492 56.307 55.803 0.020 0.000 0.888 73 Q CB 0.345 29.104 28.738 0.035 0.000 1.257 73 Q HN 0.198 nan 8.270 nan 0.000 0.462 74 T N 2.372 116.930 114.554 0.007 0.000 2.770 74 T HA 0.463 4.813 4.350 0.000 0.000 0.297 74 T C 0.216 174.908 174.700 -0.013 0.000 0.997 74 T CA -0.529 61.567 62.100 -0.006 0.000 0.949 74 T CB 0.245 69.103 68.868 -0.016 0.000 0.941 74 T HN 0.239 nan 8.240 nan 0.000 0.457 75 L N 4.664 125.882 121.223 -0.008 0.000 2.290 75 L HA 0.514 4.854 4.340 0.000 0.000 0.284 75 L C -0.352 176.495 176.870 -0.039 0.000 1.078 75 L CA -0.586 54.249 54.840 -0.009 0.000 0.815 75 L CB 0.582 42.648 42.059 0.012 0.000 1.162 75 L HN 0.405 nan 8.230 nan 0.000 0.435 76 L N 5.879 127.062 121.223 -0.068 0.000 2.362 76 L HA 0.436 4.776 4.340 0.000 0.000 0.275 76 L C -2.061 174.755 176.870 -0.091 0.000 0.998 76 L CA -1.583 53.190 54.840 -0.112 0.000 0.820 76 L CB 2.530 44.463 42.059 -0.210 0.000 1.270 76 L HN 0.377 nan 8.230 nan 0.000 0.415 77 P HA 0.202 nan 4.420 nan 0.000 0.220 77 P C -0.784 176.494 177.300 -0.038 0.000 1.806 77 P CA -0.037 63.049 63.100 -0.023 0.000 0.976 77 P CB -0.074 31.616 31.700 -0.017 0.000 1.952 78 R N -0.298 120.154 120.500 -0.080 0.000 2.867 78 R HA 0.757 5.097 4.340 0.000 0.000 0.268 78 R C -1.080 175.213 176.300 -0.013 0.000 1.014 78 R CA -1.193 54.846 56.100 -0.102 0.000 0.946 78 R CB 2.332 32.380 30.300 -0.419 0.000 1.208 78 R HN -0.110 nan 8.270 nan 0.000 0.477 79 V N 1.221 121.184 119.914 0.083 0.000 2.623 79 V HA 0.429 4.549 4.120 0.000 0.000 0.304 79 V C -0.282 175.939 176.094 0.213 0.000 1.054 79 V CA -0.966 61.393 62.300 0.098 0.000 0.882 79 V CB 1.795 33.686 31.823 0.113 0.000 1.002 79 V HN 0.978 nan 8.190 nan 0.000 0.424 80 A N 3.657 126.598 122.820 0.201 0.000 2.498 80 A HA 0.473 4.793 4.320 0.000 0.000 0.239 80 A C 0.307 177.888 177.584 -0.005 0.000 1.068 80 A CA 0.329 52.457 52.037 0.152 0.000 0.766 80 A CB -0.074 18.971 19.000 0.075 0.000 1.003 80 A HN 0.822 nan 8.150 nan 0.000 0.497 81 N N 0.990 119.575 118.700 -0.191 0.000 2.710 81 N HA 0.443 5.183 4.740 0.000 0.000 0.244 81 N C 0.371 175.698 175.510 -0.305 0.000 1.321 81 N CA 1.036 53.870 53.050 -0.360 0.000 0.758 81 N CB 0.410 38.504 38.487 -0.655 0.000 1.284 81 N HN 1.545 nan 8.380 nan 0.000 0.530 82 G N 1.837 110.521 108.800 -0.194 0.000 2.527 82 G HA2 -0.339 3.621 3.960 0.000 0.000 0.268 82 G HA3 -0.339 3.621 3.960 0.000 0.000 0.268 82 G C 0.831 175.582 174.900 -0.249 0.000 1.175 82 G CA 0.549 45.543 45.100 -0.177 0.000 0.962 82 G HN 0.919 nan 8.290 nan 0.000 0.560 83 S N -0.426 115.123 115.700 -0.252 0.000 2.527 83 S HA 0.488 4.958 4.470 0.000 0.000 0.222 83 S C 1.394 175.695 174.600 -0.498 0.000 0.985 83 S CA 1.458 59.480 58.200 -0.298 0.000 0.921 83 S CB 0.290 63.375 63.200 -0.191 0.000 0.772 83 S HN 1.208 nan 8.310 nan 0.000 0.529 84 S N -0.044 115.357 115.700 -0.498 0.000 2.590 84 S HA 0.822 5.292 4.470 0.000 0.000 0.282 84 S C -0.894 173.191 174.600 -0.857 0.000 1.136 84 S CA -0.644 57.210 58.200 -0.576 0.000 1.030 84 S CB 0.332 63.362 63.200 -0.284 0.000 1.195 84 S HN 0.279 nan 8.310 nan 0.000 0.506 85 F N -0.837 119.046 119.950 -0.111 0.000 2.726 85 F HA 0.680 5.207 4.527 -0.000 0.000 0.324 85 F C -0.764 174.966 175.800 -0.118 0.000 1.140 85 F CA -0.759 57.177 58.000 -0.106 0.000 0.964 85 F CB 1.348 40.311 39.000 -0.063 0.000 1.399 85 F HN 0.210 nan 8.300 nan 0.000 0.491 86 V N 0.459 120.473 119.914 0.166 0.000 2.623 86 V HA 0.431 4.551 4.120 0.000 0.000 0.304 86 V C -0.754 175.396 176.094 0.094 0.000 1.054 86 V CA -0.854 61.492 62.300 0.076 0.000 0.882 86 V CB 2.021 33.879 31.823 0.060 0.000 1.002 86 V HN 0.765 nan 8.190 nan 0.000 0.424 87 T N 4.018 118.610 114.554 0.064 0.000 2.832 87 T HA 0.364 4.714 4.350 0.000 0.000 0.296 87 T C 0.033 174.766 174.700 0.055 0.000 0.968 87 T CA -0.221 61.905 62.100 0.043 0.000 1.107 87 T CB 1.219 70.101 68.868 0.024 0.000 0.916 87 T HN 0.386 nan 8.240 nan 0.000 0.517 88 V N 5.455 125.402 119.914 0.055 0.000 2.427 88 V HA 0.224 4.344 4.120 0.000 0.000 0.268 88 V C 1.181 177.284 176.094 0.015 0.000 1.046 88 V CA -0.074 62.260 62.300 0.057 0.000 0.970 88 V CB 0.551 32.425 31.823 0.085 0.000 1.001 88 V HN 0.824 nan 8.190 nan 0.000 0.476 89 R N 2.918 123.421 120.500 0.004 0.000 2.307 89 R HA 0.464 4.804 4.340 0.000 0.000 0.200 89 R C 0.843 177.129 176.300 -0.023 0.000 0.893 89 R CA 0.519 56.615 56.100 -0.006 0.000 1.042 89 R CB 1.044 31.346 30.300 0.003 0.000 1.059 89 R HN 0.839 nan 8.270 nan 0.000 0.530 90 G N -0.514 108.261 108.800 -0.041 0.000 2.428 90 G HA2 0.140 4.100 3.960 0.000 0.000 0.304 90 G HA3 0.140 4.100 3.960 0.000 0.000 0.304 90 G C -0.840 174.003 174.900 -0.094 0.000 1.303 90 G CA -0.249 44.817 45.100 -0.057 0.000 0.825 90 G HN -0.019 nan 8.290 nan 0.000 0.484 91 S N -1.050 114.599 115.700 -0.086 0.000 2.809 91 S HA 0.336 4.806 4.470 0.000 0.000 0.248 91 S C 0.165 174.735 174.600 -0.050 0.000 1.071 91 S CA 0.040 58.178 58.200 -0.104 0.000 1.059 91 S CB 0.435 63.561 63.200 -0.122 0.000 0.923 91 S HN 0.619 nan 8.310 nan 0.000 0.516 92 T N 3.317 117.854 114.554 -0.028 0.000 2.761 92 T HA 0.116 4.466 4.350 0.000 0.000 0.287 92 T C 0.049 174.759 174.700 0.015 0.000 0.931 92 T CA 0.225 62.322 62.100 -0.005 0.000 1.164 92 T CB 0.303 69.171 68.868 0.001 0.000 0.876 92 T HN 0.596 nan 8.240 nan 0.000 0.534 93 E N 2.486 122.701 120.200 0.025 0.000 2.376 93 E HA 0.375 4.725 4.350 0.000 0.000 0.266 93 E C 0.048 176.684 176.600 0.060 0.000 1.009 93 E CA -0.651 55.781 56.400 0.055 0.000 0.902 93 E CB 0.445 30.176 29.700 0.052 0.000 0.972 93 E HN 0.706 nan 8.360 nan 0.000 0.439 94 A N 3.499 126.372 122.820 0.089 0.000 2.302 94 A HA 0.632 4.952 4.320 0.000 0.000 0.285 94 A C -0.121 177.511 177.584 0.080 0.000 1.105 94 A CA -0.033 52.055 52.037 0.084 0.000 0.816 94 A CB 1.082 20.145 19.000 0.105 0.000 1.067 94 A HN 0.782 nan 8.150 nan 0.000 0.489 95 A N 0.650 123.507 122.820 0.061 0.000 2.287 95 A HA 0.548 4.868 4.320 0.000 0.000 0.273 95 A C 0.259 177.876 177.584 0.054 0.000 1.091 95 A CA -0.400 51.665 52.037 0.047 0.000 0.817 95 A CB 0.028 19.048 19.000 0.034 0.000 1.069 95 A HN 1.099 nan 8.150 nan 0.000 0.492 96 V N 0.919 120.855 119.914 0.037 0.000 2.673 96 V HA 0.389 4.509 4.120 0.000 0.000 0.303 96 V C 1.591 177.710 176.094 0.042 0.000 1.046 96 V CA 2.008 64.329 62.300 0.035 0.000 1.126 96 V CB 0.200 32.032 31.823 0.015 0.000 0.934 96 V HN 1.928 nan 8.190 nan 0.000 0.487 97 G N 3.541 112.372 108.800 0.053 0.000 2.213 97 G HA2 -0.113 3.847 3.960 0.000 0.000 0.236 97 G HA3 -0.113 3.847 3.960 0.000 0.000 0.236 97 G C 0.422 175.358 174.900 0.060 0.000 0.991 97 G CA 0.179 45.310 45.100 0.051 0.000 0.629 97 G HN 1.489 nan 8.290 nan 0.000 0.517 98 A N 0.382 123.245 122.820 0.072 0.000 2.351 98 A HA 0.847 5.167 4.320 0.000 0.000 0.257 98 A C 0.922 178.562 177.584 0.093 0.000 1.087 98 A CA 0.978 53.060 52.037 0.077 0.000 0.798 98 A CB 0.543 19.592 19.000 0.081 0.000 1.033 98 A HN 2.077 nan 8.150 nan 0.000 0.488 99 A N 0.619 123.485 122.820 0.078 0.000 2.388 99 A HA 0.554 4.874 4.320 0.000 0.000 0.257 99 A C -0.114 177.524 177.584 0.090 0.000 1.095 99 A CA -0.126 51.956 52.037 0.076 0.000 0.791 99 A CB 0.347 19.380 19.000 0.055 0.000 1.029 99 A HN 1.902 nan 8.150 nan 0.000 0.489 100 V N 2.097 122.065 119.914 0.090 0.000 3.048 100 V HA 0.552 4.672 4.120 0.000 0.000 0.303 100 V C -0.877 175.181 176.094 -0.060 0.000 1.214 100 V CA -0.481 61.872 62.300 0.088 0.000 0.984 100 V CB 1.900 33.871 31.823 0.246 0.000 1.054 100 V HN 1.199 nan 8.190 nan 0.000 0.430 101 c N 4.350 122.834 118.600 -0.194 0.000 2.779 101 c HA 0.941 5.511 4.570 0.000 0.000 0.314 101 c C -0.355 173.287 174.090 -0.746 0.000 1.231 101 c CA -0.872 55.139 56.329 -0.530 0.000 1.652 101 c CB 1.935 44.048 42.510 -0.662 0.000 2.198 101 c HN 1.064 nan 8.230 nan 0.000 0.483 102 R N 0.374 120.265 120.500 -1.016 0.000 2.771 102 R HA 0.842 5.182 4.340 0.000 0.000 0.274 102 R C -1.118 174.805 176.300 -0.627 0.000 0.987 102 R CA -0.269 55.213 56.100 -1.029 0.000 0.908 102 R CB 1.588 30.790 30.300 -1.831 0.000 1.213 102 R HN 0.561 nan 8.270 nan 0.000 0.468 103 S N 0.047 115.527 115.700 -0.366 0.000 2.532 103 S HA 0.842 5.312 4.470 0.000 0.000 0.299 103 S C -0.934 173.595 174.600 -0.119 0.000 1.105 103 S CA -0.308 57.809 58.200 -0.138 0.000 1.018 103 S CB 1.586 64.794 63.200 0.012 0.000 1.021 103 S HN 0.917 nan 8.310 nan 0.000 0.483 104 G N 2.451 111.209 108.800 -0.070 0.000 2.692 104 G HA2 0.448 4.408 3.960 0.000 0.000 0.291 104 G HA3 0.448 4.408 3.960 0.000 0.000 0.291 104 G C -0.004 174.884 174.900 -0.020 0.000 1.423 104 G CA -0.881 44.197 45.100 -0.037 0.000 0.843 104 G HN 0.706 nan 8.290 nan 0.000 0.486 105 R N -0.850 119.644 120.500 -0.009 0.000 2.237 105 R HA 0.101 4.441 4.340 0.000 0.000 0.219 105 R C 1.506 177.801 176.300 -0.008 0.000 1.080 105 R CA 2.117 58.212 56.100 -0.008 0.000 0.995 105 R CB -0.659 29.639 30.300 -0.003 0.000 0.875 105 R HN 0.362 nan 8.270 nan 0.000 0.462 106 T N -0.258 114.292 114.554 -0.006 0.000 2.904 106 T HA -0.032 4.318 4.350 0.000 0.000 0.243 106 T C 1.519 176.214 174.700 -0.007 0.000 1.024 106 T CA 1.408 63.505 62.100 -0.004 0.000 1.158 106 T CB -0.032 68.838 68.868 0.003 0.000 0.867 106 T HN 0.563 nan 8.240 nan 0.000 0.429 107 T N -0.679 113.868 114.554 -0.012 0.000 3.069 107 T HA 0.520 4.870 4.350 0.000 0.000 0.252 107 T C 1.310 175.996 174.700 -0.024 0.000 1.053 107 T CA 0.450 62.539 62.100 -0.018 0.000 0.964 107 T CB -0.185 68.671 68.868 -0.021 0.000 1.005 107 T HN 0.597 nan 8.240 nan 0.000 0.532 108 G N 1.466 110.254 108.800 -0.020 0.000 2.552 108 G HA2 -0.280 3.680 3.960 0.000 0.000 0.265 108 G HA3 -0.280 3.680 3.960 0.000 0.000 0.265 108 G C -0.553 174.350 174.900 0.004 0.000 1.234 108 G CA -0.167 44.933 45.100 -0.001 0.000 0.944 108 G HN 0.631 nan 8.290 nan 0.000 0.568 109 Y N 2.926 123.163 120.300 -0.105 0.000 2.359 109 Y HA 0.577 5.127 4.550 0.000 0.000 0.334 109 Y C 0.582 176.406 175.900 -0.126 0.000 1.058 109 Y CA 0.139 58.163 58.100 -0.127 0.000 1.244 109 Y CB 0.720 39.118 38.460 -0.104 0.000 1.187 109 Y HN 0.555 nan 8.280 nan 0.000 0.510 110 Q N 4.526 124.032 119.800 -0.491 0.000 2.456 110 Q HA 0.558 4.898 4.340 0.000 0.000 0.283 110 Q C -1.299 174.397 176.000 -0.507 0.000 1.084 110 Q CA -0.646 54.938 55.803 -0.365 0.000 0.801 110 Q CB 2.329 30.910 28.738 -0.260 0.000 1.434 110 Q HN 0.723 nan 8.270 nan 0.000 0.419 111 c N -0.475 117.949 118.600 -0.293 0.000 2.971 111 c HA 1.030 5.600 4.570 0.000 0.000 0.310 111 c C 0.562 174.589 174.090 -0.105 0.000 1.285 111 c CA -0.203 55.982 56.329 -0.240 0.000 1.593 111 c CB 1.894 44.308 42.510 -0.160 0.000 2.076 111 c HN 1.051 nan 8.230 nan 0.000 0.472 112 G N 0.510 109.285 108.800 -0.042 0.000 2.435 112 G HA2 0.690 4.650 3.960 0.000 0.000 0.296 112 G HA3 0.690 4.650 3.960 0.000 0.000 0.296 112 G C -0.943 174.011 174.900 0.089 0.000 1.240 112 G CA 0.394 45.518 45.100 0.039 0.000 0.872 112 G HN 1.003 nan 8.290 nan 0.000 0.480 113 T N -1.869 112.760 114.554 0.124 0.000 2.930 113 T HA 0.738 5.088 4.350 0.000 0.000 0.290 113 T C -0.376 174.435 174.700 0.185 0.000 1.052 113 T CA -0.655 61.527 62.100 0.136 0.000 1.017 113 T CB 1.828 70.751 68.868 0.091 0.000 1.137 113 T HN 0.519 nan 8.240 nan 0.000 0.511 114 I N 2.519 123.193 120.570 0.174 0.000 2.352 114 I HA 0.213 4.383 4.170 0.000 0.000 0.290 114 I C 1.630 177.798 176.117 0.086 0.000 1.036 114 I CA -0.323 61.074 61.300 0.163 0.000 1.336 114 I CB 1.564 39.661 38.000 0.162 0.000 1.407 114 I HN 1.043 nan 8.210 nan 0.000 0.497 115 T N 2.192 116.780 114.554 0.058 0.000 3.015 115 T HA 0.528 4.878 4.350 0.000 0.000 0.250 115 T C 0.426 175.124 174.700 -0.003 0.000 1.057 115 T CA 0.054 62.172 62.100 0.030 0.000 1.066 115 T CB 0.458 69.346 68.868 0.034 0.000 0.959 115 T HN 0.605 nan 8.240 nan 0.000 0.488 116 A N 0.232 123.030 122.820 -0.035 0.000 2.605 116 A HA 0.704 5.024 4.320 0.000 0.000 0.294 116 A C -1.474 176.043 177.584 -0.112 0.000 1.062 116 A CA -1.081 50.919 52.037 -0.060 0.000 0.682 116 A CB 1.433 20.398 19.000 -0.058 0.000 1.278 116 A HN 0.189 nan 8.150 nan 0.000 0.410 117 K N 0.279 120.617 120.400 -0.102 0.000 2.350 117 K HA 0.553 4.873 4.320 0.000 0.000 0.241 117 K C -0.392 176.140 176.600 -0.113 0.000 0.994 117 K CA -0.888 55.320 56.287 -0.132 0.000 0.839 117 K CB 1.473 33.916 32.500 -0.095 0.000 1.244 117 K HN 0.815 nan 8.250 nan 0.000 0.443 118 N N 0.317 118.943 118.700 -0.123 0.000 2.738 118 N HA -0.155 4.585 4.740 0.000 0.000 0.249 118 N C -1.389 174.064 175.510 -0.096 0.000 1.047 118 N CA 0.265 53.257 53.050 -0.096 0.000 0.707 118 N CB -0.860 37.586 38.487 -0.069 0.000 0.937 118 N HN 0.261 nan 8.380 nan 0.000 0.545 119 V N 0.567 120.409 119.914 -0.121 0.000 2.546 119 V HA 0.332 4.452 4.120 0.000 0.000 0.284 119 V C 1.012 177.034 176.094 -0.119 0.000 1.050 119 V CA -0.186 62.044 62.300 -0.117 0.000 0.981 119 V CB 1.721 33.462 31.823 -0.136 0.000 0.990 119 V HN 0.269 nan 8.190 nan 0.000 0.474 120 T N 4.665 119.151 114.554 -0.114 0.000 2.749 120 T HA 0.584 4.934 4.350 0.000 0.000 0.287 120 T C 0.120 174.710 174.700 -0.182 0.000 0.970 120 T CA -0.150 61.874 62.100 -0.127 0.000 0.980 120 T CB 1.088 69.897 68.868 -0.097 0.000 0.924 120 T HN 0.907 nan 8.240 nan 0.000 0.456 121 A N 3.754 126.406 122.820 -0.280 0.000 2.260 121 A HA 0.417 4.737 4.320 0.000 0.000 0.314 121 A C 0.556 177.859 177.584 -0.468 0.000 1.257 121 A CA -0.727 51.019 52.037 -0.485 0.000 0.871 121 A CB 0.170 18.603 19.000 -0.944 0.000 1.166 121 A HN 0.870 nan 8.150 nan 0.000 0.522 122 N N 3.195 121.712 118.700 -0.305 0.000 3.124 122 N HA 0.126 4.866 4.740 0.000 0.000 0.284 122 N C -1.069 174.397 175.510 -0.074 0.000 1.209 122 N CA -0.102 52.854 53.050 -0.157 0.000 1.149 122 N CB -0.014 38.422 38.487 -0.084 0.000 1.434 122 N HN 0.571 nan 8.380 nan 0.000 0.529 123 Y N 0.573 120.873 120.300 -0.000 0.000 2.379 123 Y HA 0.133 4.683 4.550 -0.000 0.000 0.337 123 Y C 1.553 177.454 175.900 0.001 0.000 1.238 123 Y CA -0.605 57.507 58.100 0.020 0.000 1.405 123 Y CB 0.662 39.166 38.460 0.072 0.000 1.310 123 Y HN 0.357 nan 8.280 nan 0.000 0.569 124 A N 1.635 124.573 122.820 0.198 0.000 1.908 124 A HA -0.200 4.120 4.320 0.000 0.000 0.218 124 A C 1.748 179.376 177.584 0.073 0.000 1.181 124 A CA 1.879 53.975 52.037 0.099 0.000 0.627 124 A CB -0.555 18.489 19.000 0.073 0.000 0.818 124 A HN 0.853 nan 8.150 nan 0.000 0.445 125 E N -1.049 119.207 120.200 0.094 0.000 2.478 125 E HA 0.362 4.712 4.350 0.000 0.000 0.198 125 E C 0.851 177.412 176.600 -0.066 0.000 1.046 125 E CA 0.691 57.113 56.400 0.036 0.000 0.870 125 E CB -0.091 29.683 29.700 0.124 0.000 0.818 125 E HN 0.766 nan 8.360 nan 0.000 0.527 126 G N -0.621 108.160 108.800 -0.031 0.000 2.326 126 G HA2 0.323 4.283 3.960 0.000 0.000 0.413 126 G HA3 0.323 4.283 3.960 0.000 0.000 0.413 126 G C -1.064 173.799 174.900 -0.062 0.000 1.444 126 G CA -0.740 44.312 45.100 -0.080 0.000 1.002 126 G HN 0.266 nan 8.290 nan 0.000 0.649 127 A N -0.664 122.109 122.820 -0.078 0.000 2.407 127 A HA 0.712 5.033 4.320 0.000 0.000 0.248 127 A C 0.259 177.791 177.584 -0.086 0.000 1.082 127 A CA 0.060 52.041 52.037 -0.093 0.000 0.785 127 A CB 0.913 19.862 19.000 -0.084 0.000 1.020 127 A HN 1.825 nan 8.150 nan 0.000 0.489 128 V N 3.568 123.426 119.914 -0.093 0.000 2.577 128 V HA 0.521 4.641 4.120 0.000 0.000 0.303 128 V C 0.140 176.201 176.094 -0.055 0.000 1.042 128 V CA -0.698 61.596 62.300 -0.011 0.000 0.872 128 V CB 1.527 33.451 31.823 0.168 0.000 0.998 128 V HN 1.143 nan 8.190 nan 0.000 0.423 129 R N 2.638 123.122 120.500 -0.027 0.000 2.875 129 R HA 0.824 5.165 4.340 0.000 0.000 0.251 129 R C 0.700 176.981 176.300 -0.033 0.000 1.123 129 R CA -0.154 55.919 56.100 -0.046 0.000 1.064 129 R CB 1.293 31.567 30.300 -0.043 0.000 1.205 129 R HN 1.151 nan 8.270 nan 0.000 0.503 130 G N 0.345 109.112 108.800 -0.055 0.000 2.160 130 G HA2 -0.234 3.726 3.960 0.000 0.000 0.251 130 G HA3 -0.234 3.726 3.960 0.000 0.000 0.251 130 G C -0.190 174.654 174.900 -0.094 0.000 1.008 130 G CA 0.298 45.361 45.100 -0.061 0.000 0.724 130 G HN 0.354 nan 8.290 nan 0.000 0.514 131 L N 0.360 121.510 121.223 -0.121 0.000 2.399 131 L HA 0.573 4.913 4.340 0.000 0.000 0.266 131 L C 0.816 177.491 176.870 -0.325 0.000 1.114 131 L CA -0.573 54.150 54.840 -0.195 0.000 0.804 131 L CB 1.374 43.350 42.059 -0.139 0.000 1.146 131 L HN 0.106 nan 8.230 nan 0.000 0.451 132 T N 1.481 115.668 114.554 -0.611 0.000 2.875 132 T HA 0.255 4.605 4.350 0.000 0.000 0.284 132 T C -0.429 173.837 174.700 -0.723 0.000 0.995 132 T CA -0.408 61.233 62.100 -0.766 0.000 1.060 132 T CB 1.516 69.615 68.868 -1.281 0.000 0.967 132 T HN 0.490 nan 8.240 nan 0.000 0.476 133 Q N 1.372 120.932 119.800 -0.399 0.000 2.312 133 Q HA 0.647 4.987 4.340 0.000 0.000 0.263 133 Q C -0.539 175.412 176.000 -0.083 0.000 0.995 133 Q CA -0.748 54.924 55.803 -0.220 0.000 0.853 133 Q CB 1.266 29.936 28.738 -0.113 0.000 1.300 133 Q HN 0.860 nan 8.270 nan 0.000 0.448 134 G N 1.742 110.566 108.800 0.040 0.000 2.658 134 G HA2 0.302 4.263 3.960 0.000 0.000 0.292 134 G HA3 0.302 4.263 3.960 0.000 0.000 0.292 134 G C -0.533 174.535 174.900 0.280 0.000 1.320 134 G CA -0.833 44.423 45.100 0.261 0.000 0.933 134 G HN 0.799 nan 8.290 nan 0.000 0.476 135 N N -1.001 117.854 118.700 0.258 0.000 2.234 135 N HA 0.366 5.106 4.740 0.000 0.000 0.227 135 N C 0.427 176.034 175.510 0.161 0.000 1.151 135 N CA 0.013 53.172 53.050 0.181 0.000 0.865 135 N CB 0.867 39.421 38.487 0.112 0.000 1.066 135 N HN 0.598 nan 8.380 nan 0.000 0.515 136 A N 0.569 123.514 122.820 0.208 0.000 2.401 136 A HA 0.449 4.770 4.320 0.000 0.000 0.259 136 A C 0.936 178.563 177.584 0.072 0.000 1.103 136 A CA -0.633 51.424 52.037 0.034 0.000 0.789 136 A CB -0.162 18.717 19.000 -0.202 0.000 1.035 136 A HN 0.649 nan 8.150 nan 0.000 0.491 137 c N 2.521 121.131 118.600 0.016 0.000 2.649 137 c HA 0.815 5.385 4.570 0.000 0.000 0.377 137 c C 0.164 174.270 174.090 0.026 0.000 1.321 137 c CA -0.342 56.013 56.329 0.042 0.000 2.368 137 c CB -0.665 41.858 42.510 0.021 0.000 2.597 137 c HN 1.106 nan 8.230 nan 0.000 0.678 138 M N 2.047 121.688 119.600 0.068 0.000 3.008 138 M HA 0.863 5.343 4.480 0.000 0.000 0.271 138 M C -0.508 175.833 176.300 0.069 0.000 1.265 138 M CA -0.103 55.238 55.300 0.069 0.000 0.817 138 M CB 1.600 34.294 32.600 0.157 0.000 1.638 138 M HN 1.135 nan 8.290 nan 0.000 0.479 139 G N 0.109 108.947 108.800 0.062 0.000 2.682 139 G HA2 0.575 4.535 3.960 0.000 0.000 0.290 139 G HA3 0.575 4.535 3.960 0.000 0.000 0.290 139 G C -1.664 173.267 174.900 0.051 0.000 1.425 139 G CA -1.191 43.939 45.100 0.051 0.000 0.807 139 G HN 0.766 nan 8.290 nan 0.000 0.482 140 R N -0.313 120.209 120.500 0.036 0.000 2.537 140 R HA 0.338 4.678 4.340 0.000 0.000 0.281 140 R C 1.360 177.673 176.300 0.022 0.000 0.988 140 R CA 1.817 57.933 56.100 0.028 0.000 1.077 140 R CB 0.527 30.834 30.300 0.012 0.000 0.932 140 R HN 1.554 nan 8.270 nan 0.000 0.409 141 G N 2.780 111.596 108.800 0.027 0.000 2.313 141 G HA2 -0.227 3.733 3.960 0.000 0.000 0.215 141 G HA3 -0.227 3.733 3.960 0.000 0.000 0.215 141 G C 0.540 175.457 174.900 0.027 0.000 1.023 141 G CA 0.072 45.178 45.100 0.011 0.000 0.626 141 G HN 0.599 nan 8.290 nan 0.000 0.503 142 D N 1.308 121.738 120.400 0.048 0.000 2.348 142 D HA 0.178 4.818 4.640 0.000 0.000 0.216 142 D C 1.453 177.817 176.300 0.107 0.000 0.970 142 D CA 0.886 54.922 54.000 0.061 0.000 0.889 142 D CB 0.013 40.851 40.800 0.063 0.000 0.912 142 D HN 0.361 nan 8.370 nan 0.000 0.524 143 S N -0.946 114.830 115.700 0.126 0.000 2.558 143 S HA 0.265 4.735 4.470 0.000 0.000 0.293 143 S C 1.540 176.209 174.600 0.115 0.000 1.292 143 S CA 0.876 59.173 58.200 0.162 0.000 1.063 143 S CB 0.758 64.093 63.200 0.225 0.000 0.831 143 S HN 0.485 nan 8.310 nan 0.000 0.499 144 G N 2.623 111.500 108.800 0.128 0.000 2.253 144 G HA2 -0.213 3.747 3.960 0.000 0.000 0.251 144 G HA3 -0.213 3.747 3.960 0.000 0.000 0.251 144 G C 0.509 175.473 174.900 0.108 0.000 0.998 144 G CA 0.116 45.295 45.100 0.132 0.000 0.621 144 G HN 1.171 nan 8.290 nan 0.000 0.524 145 G N 0.364 109.221 108.800 0.096 0.000 2.664 145 G HA2 0.484 4.444 3.960 0.000 0.000 0.242 145 G HA3 0.484 4.444 3.960 0.000 0.000 0.242 145 G C 0.511 175.399 174.900 -0.021 0.000 1.225 145 G CA 0.832 45.932 45.100 -0.000 0.000 0.849 145 G HN 1.166 nan 8.290 nan 0.000 0.581 146 S N -0.494 115.065 115.700 -0.234 0.000 2.548 146 S HA 0.275 4.745 4.470 0.000 0.000 0.277 146 S C -1.120 173.426 174.600 -0.090 0.000 1.315 146 S CA -0.082 57.911 58.200 -0.344 0.000 1.050 146 S CB 0.874 63.680 63.200 -0.657 0.000 0.918 146 S HN 0.491 nan 8.310 nan 0.000 0.497 147 W N 2.307 123.563 121.300 -0.072 0.000 2.538 147 W HA 0.729 5.389 4.660 -0.000 0.000 0.322 147 W C -0.317 176.184 176.519 -0.029 0.000 1.028 147 W CA -0.505 56.706 57.345 -0.224 0.000 1.228 147 W CB 0.990 29.996 29.460 -0.757 0.000 1.356 147 W HN 0.553 nan 8.180 nan 0.000 0.452 148 I N 2.885 123.524 120.570 0.114 0.000 2.913 148 I HA 0.451 4.621 4.170 0.000 0.000 0.302 148 I C 0.161 176.329 176.117 0.085 0.000 1.246 148 I CA -0.677 60.712 61.300 0.150 0.000 1.010 148 I CB 2.003 40.147 38.000 0.240 0.000 1.259 148 I HN 0.348 nan 8.210 nan 0.000 0.434 149 T N 1.785 116.392 114.554 0.089 0.000 2.868 149 T HA 0.219 4.569 4.350 0.000 0.000 0.292 149 T C 0.930 175.687 174.700 0.095 0.000 1.028 149 T CA -0.284 61.864 62.100 0.080 0.000 1.059 149 T CB 1.444 70.356 68.868 0.072 0.000 0.991 149 T HN 0.595 nan 8.240 nan 0.000 0.531 150 S N 1.128 116.884 115.700 0.093 0.000 2.440 150 S HA -0.021 4.449 4.470 0.000 0.000 0.238 150 S C 2.065 176.714 174.600 0.082 0.000 1.010 150 S CA 0.869 59.135 58.200 0.111 0.000 0.972 150 S CB -0.663 62.594 63.200 0.095 0.000 0.774 150 S HN 0.932 nan 8.310 nan 0.000 0.501 151 A N 0.205 123.064 122.820 0.065 0.000 2.302 151 A HA 0.517 4.837 4.320 0.000 0.000 0.219 151 A C 1.523 179.136 177.584 0.047 0.000 1.243 151 A CA 0.591 52.657 52.037 0.049 0.000 0.856 151 A CB -0.777 18.247 19.000 0.039 0.000 0.893 151 A HN 0.793 nan 8.150 nan 0.000 0.491 152 G N -1.282 107.556 108.800 0.064 0.000 2.141 152 G HA2 -0.200 3.760 3.960 0.000 0.000 0.242 152 G HA3 -0.200 3.760 3.960 0.000 0.000 0.242 152 G C -0.100 174.825 174.900 0.042 0.000 0.982 152 G CA 0.068 45.205 45.100 0.062 0.000 0.662 152 G HN 0.455 nan 8.290 nan 0.000 0.527 153 Q N 0.430 120.252 119.800 0.036 0.000 2.349 153 Q HA 0.623 4.963 4.340 0.000 0.000 0.254 153 Q C 0.580 176.574 176.000 -0.010 0.000 0.980 153 Q CA 0.364 56.169 55.803 0.003 0.000 0.924 153 Q CB 1.311 30.057 28.738 0.012 0.000 1.209 153 Q HN 0.854 nan 8.270 nan 0.000 0.445 154 A N 3.249 126.002 122.820 -0.112 0.000 2.524 154 A HA 0.042 4.362 4.320 0.000 0.000 0.250 154 A C 0.849 178.337 177.584 -0.159 0.000 1.078 154 A CA 0.095 51.969 52.037 -0.271 0.000 0.761 154 A CB 0.347 18.790 19.000 -0.928 0.000 1.012 154 A HN 0.599 nan 8.150 nan 0.000 0.500 155 Q N 1.477 121.266 119.800 -0.017 0.000 2.387 155 Q HA 0.307 4.647 4.340 0.000 0.000 0.212 155 Q C 0.960 177.032 176.000 0.120 0.000 0.925 155 Q CA 1.281 57.109 55.803 0.041 0.000 0.901 155 Q CB 0.568 29.291 28.738 -0.026 0.000 1.020 155 Q HN 1.128 nan 8.270 nan 0.000 0.545 156 G N -0.144 108.732 108.800 0.127 0.000 2.325 156 G HA2 0.380 4.340 3.960 0.000 0.000 0.295 156 G HA3 0.380 4.340 3.960 0.000 0.000 0.295 156 G C -1.653 173.494 174.900 0.411 0.000 1.274 156 G CA -0.178 45.114 45.100 0.320 0.000 0.857 156 G HN 0.158 nan 8.290 nan 0.000 0.499 157 V N -2.197 117.947 119.914 0.383 0.000 2.680 157 V HA 0.902 5.022 4.120 0.000 0.000 0.309 157 V C 0.604 176.887 176.094 0.316 0.000 1.052 157 V CA -0.315 62.186 62.300 0.335 0.000 0.908 157 V CB 1.117 33.112 31.823 0.287 0.000 1.001 157 V HN 2.311 nan 8.190 nan 0.000 0.431 158 A N 2.918 125.960 122.820 0.370 0.000 2.524 158 A HA 0.492 4.812 4.320 0.000 0.000 0.250 158 A C 1.201 178.963 177.584 0.297 0.000 1.078 158 A CA 0.701 52.969 52.037 0.386 0.000 0.761 158 A CB 0.527 19.811 19.000 0.473 0.000 1.012 158 A HN 1.473 nan 8.150 nan 0.000 0.500 159 S N 2.117 117.998 115.700 0.302 0.000 2.541 159 S HA 0.545 5.015 4.470 0.000 0.000 0.219 159 S C 0.879 175.661 174.600 0.303 0.000 1.025 159 S CA 1.137 59.549 58.200 0.352 0.000 0.917 159 S CB -0.043 63.380 63.200 0.373 0.000 0.859 159 S HN 1.817 nan 8.310 nan 0.000 0.584 160 G N -1.482 107.495 108.800 0.295 0.000 2.489 160 G HA2 0.556 4.516 3.960 0.000 0.000 0.305 160 G HA3 0.556 4.516 3.960 0.000 0.000 0.305 160 G C -0.539 174.515 174.900 0.257 0.000 1.311 160 G CA -0.045 45.190 45.100 0.225 0.000 0.813 160 G HN 1.052 nan 8.290 nan 0.000 0.480 161 G N -0.984 107.948 108.800 0.221 0.000 2.430 161 G HA2 0.501 4.461 3.960 0.000 0.000 0.300 161 G HA3 0.501 4.461 3.960 0.000 0.000 0.300 161 G C -1.296 173.688 174.900 0.139 0.000 1.330 161 G CA -0.169 45.038 45.100 0.179 0.000 0.813 161 G HN 1.306 nan 8.290 nan 0.000 0.487 162 N N 0.520 119.285 118.700 0.107 0.000 2.968 162 N HA 0.264 5.004 4.740 0.000 0.000 0.271 162 N C 0.555 176.107 175.510 0.070 0.000 1.174 162 N CA 0.011 53.110 53.050 0.081 0.000 1.096 162 N CB 0.638 39.162 38.487 0.062 0.000 1.403 162 N HN 0.903 nan 8.380 nan 0.000 0.522 163 V N -0.889 119.066 119.914 0.068 0.000 3.051 163 V HA 0.247 4.367 4.120 0.000 0.000 0.306 163 V C 0.441 176.560 176.094 0.041 0.000 1.083 163 V CA -0.490 61.842 62.300 0.053 0.000 1.104 163 V CB 0.483 32.334 31.823 0.047 0.000 1.027 163 V HN 0.509 nan 8.190 nan 0.000 0.483 164 Q N 1.555 121.375 119.800 0.033 0.000 2.527 164 Q HA 0.580 4.920 4.340 0.000 0.000 0.220 164 Q C 1.873 177.886 176.000 0.021 0.000 1.014 164 Q CA -0.209 55.609 55.803 0.026 0.000 0.978 164 Q CB 1.407 30.159 28.738 0.024 0.000 1.245 164 Q HN 1.002 nan 8.270 nan 0.000 0.513 165 S N 0.948 116.658 115.700 0.017 0.000 2.387 165 S HA -0.217 4.253 4.470 0.000 0.000 0.230 165 S C 1.338 175.945 174.600 0.012 0.000 1.035 165 S CA 2.187 60.395 58.200 0.013 0.000 1.014 165 S CB -0.728 62.479 63.200 0.011 0.000 0.836 165 S HN 0.670 nan 8.310 nan 0.000 0.466 166 N N 0.413 119.120 118.700 0.013 0.000 2.550 166 N HA 0.215 4.955 4.740 0.000 0.000 0.186 166 N C 1.180 176.697 175.510 0.012 0.000 1.110 166 N CA 1.292 54.349 53.050 0.011 0.000 0.912 166 N CB -0.601 37.893 38.487 0.011 0.000 0.968 166 N HN 0.844 nan 8.380 nan 0.000 0.448 167 G N -0.295 108.514 108.800 0.016 0.000 2.175 167 G HA2 -0.296 3.664 3.960 0.000 0.000 0.244 167 G HA3 -0.296 3.664 3.960 0.000 0.000 0.244 167 G C -0.200 174.715 174.900 0.025 0.000 0.982 167 G CA 0.296 45.407 45.100 0.017 0.000 0.641 167 G HN 0.878 nan 8.290 nan 0.000 0.527 168 N N -1.004 117.712 118.700 0.027 0.000 2.902 168 N HA 0.588 5.328 4.740 0.000 0.000 0.268 168 N C -0.107 175.426 175.510 0.038 0.000 1.450 168 N CA -0.411 52.660 53.050 0.035 0.000 0.819 168 N CB 0.460 38.963 38.487 0.026 0.000 1.540 168 N HN 0.150 nan 8.380 nan 0.000 0.545 169 N N -1.227 117.501 118.700 0.047 0.000 2.338 169 N HA 0.150 4.890 4.740 0.000 0.000 0.251 169 N C -0.407 175.127 175.510 0.040 0.000 1.199 169 N CA -0.497 52.582 53.050 0.048 0.000 0.879 169 N CB -0.728 37.797 38.487 0.065 0.000 1.159 169 N HN 0.567 nan 8.380 nan 0.000 0.514 170 c N -0.852 117.766 118.600 0.030 0.000 2.468 170 c HA 0.232 4.802 4.570 0.000 0.000 0.277 170 c C 2.522 176.623 174.090 0.018 0.000 1.400 170 c CA 0.761 57.102 56.329 0.020 0.000 1.770 170 c CB -1.226 41.290 42.510 0.010 0.000 1.905 170 c HN 0.657 nan 8.230 nan 0.000 0.519 171 G N 0.992 109.803 108.800 0.019 0.000 2.509 171 G HA2 0.086 4.046 3.960 0.000 0.000 0.218 171 G HA3 0.086 4.046 3.960 0.000 0.000 0.218 171 G C 0.582 175.493 174.900 0.018 0.000 1.124 171 G CA 0.619 45.729 45.100 0.017 0.000 0.776 171 G HN 0.681 nan 8.290 nan 0.000 0.547 172 I N -2.271 118.312 120.570 0.023 0.000 2.822 172 I HA 0.571 4.741 4.170 0.000 0.000 0.312 172 I C -2.417 173.715 176.117 0.025 0.000 1.011 172 I CA -3.294 58.020 61.300 0.023 0.000 1.105 172 I CB 1.676 39.692 38.000 0.027 0.000 1.291 172 I HN -0.274 nan 8.210 nan 0.000 0.474 173 P HA 0.082 nan 4.420 nan 0.000 0.271 173 P C 0.498 177.816 177.300 0.030 0.000 1.216 173 P CA -0.120 62.994 63.100 0.023 0.000 0.771 173 P CB 1.337 33.049 31.700 0.020 0.000 0.864 174 A N 3.930 126.769 122.820 0.031 0.000 1.971 174 A HA -0.263 4.057 4.320 0.000 0.000 0.222 174 A C 2.178 179.787 177.584 0.043 0.000 1.182 174 A CA 2.631 54.692 52.037 0.041 0.000 0.649 174 A CB -1.758 17.265 19.000 0.038 0.000 0.818 174 A HN 0.677 nan 8.150 nan 0.000 0.458 175 S N -1.124 114.597 115.700 0.034 0.000 2.500 175 S HA -0.139 4.331 4.470 0.000 0.000 0.239 175 S C 1.377 175.995 174.600 0.031 0.000 0.989 175 S CA 1.317 59.536 58.200 0.031 0.000 0.951 175 S CB -0.275 62.940 63.200 0.024 0.000 0.759 175 S HN 0.747 nan 8.310 nan 0.000 0.523 176 Q N -0.215 119.605 119.800 0.033 0.000 2.189 176 Q HA 0.290 4.630 4.340 0.000 0.000 0.223 176 Q C -0.116 175.909 176.000 0.041 0.000 0.828 176 Q CA -0.277 55.545 55.803 0.032 0.000 0.967 176 Q CB 0.713 29.467 28.738 0.027 0.000 1.139 176 Q HN 0.476 nan 8.270 nan 0.000 0.497 177 R N 0.824 121.355 120.500 0.052 0.000 2.490 177 R HA 0.352 4.692 4.340 0.000 0.000 0.278 177 R C -0.214 176.131 176.300 0.075 0.000 1.069 177 R CA 0.060 56.202 56.100 0.069 0.000 1.080 177 R CB 1.184 31.535 30.300 0.086 0.000 1.030 177 R HN -0.153 nan 8.270 nan 0.000 0.491 178 S N 1.065 116.815 115.700 0.083 0.000 2.652 178 S HA 0.273 4.743 4.470 0.000 0.000 0.252 178 S C -1.297 173.371 174.600 0.113 0.000 1.219 178 S CA -0.543 57.702 58.200 0.074 0.000 1.151 178 S CB 0.719 63.946 63.200 0.046 0.000 1.080 178 S HN 0.515 nan 8.310 nan 0.000 0.481 179 S N 5.088 120.879 115.700 0.152 0.000 2.498 179 S HA 0.603 5.073 4.470 0.000 0.000 0.317 179 S C -0.636 174.017 174.600 0.089 0.000 1.090 179 S CA -0.648 57.692 58.200 0.233 0.000 1.089 179 S CB 0.791 64.268 63.200 0.461 0.000 0.997 179 S HN 0.696 nan 8.310 nan 0.000 0.470 180 L N 4.190 125.452 121.223 0.065 0.000 2.334 180 L HA 0.774 5.115 4.340 0.000 0.000 0.276 180 L C -0.665 176.156 176.870 -0.082 0.000 1.014 180 L CA -0.974 53.813 54.840 -0.088 0.000 0.815 180 L CB 0.904 42.961 42.059 -0.003 0.000 1.268 180 L HN 0.679 nan 8.230 nan 0.000 0.428 181 F N -0.699 119.019 119.950 -0.387 0.000 2.588 181 F HA 0.714 5.241 4.527 -0.000 0.000 0.314 181 F C -0.425 175.287 175.800 -0.147 0.000 1.069 181 F CA -1.246 56.538 58.000 -0.360 0.000 0.931 181 F CB 1.466 39.938 39.000 -0.879 0.000 1.260 181 F HN 0.421 nan 8.300 nan 0.000 0.465 182 E N 2.103 122.434 120.200 0.219 0.000 2.259 182 E HA 0.337 4.687 4.350 0.000 0.000 0.281 182 E C -0.631 176.134 176.600 0.274 0.000 1.027 182 E CA -0.425 56.077 56.400 0.171 0.000 0.838 182 E CB 0.797 30.625 29.700 0.213 0.000 1.066 182 E HN 0.654 nan 8.360 nan 0.000 0.401 183 R N 3.498 124.090 120.500 0.155 0.000 2.585 183 R HA 0.012 4.352 4.340 0.000 0.000 0.275 183 R C 0.911 177.319 176.300 0.180 0.000 1.018 183 R CA -0.245 55.973 56.100 0.197 0.000 1.072 183 R CB 0.354 30.700 30.300 0.077 0.000 0.953 183 R HN 0.644 nan 8.270 nan 0.000 0.419 184 L N 4.227 125.552 121.223 0.170 0.000 2.072 184 L HA -0.168 4.172 4.340 0.000 0.000 0.205 184 L C 2.751 179.645 176.870 0.040 0.000 1.079 184 L CA 2.392 57.291 54.840 0.099 0.000 0.752 184 L CB -0.909 41.147 42.059 -0.006 0.000 0.906 184 L HN 0.796 nan 8.230 nan 0.000 0.436 185 Q N 0.491 120.303 119.800 0.020 0.000 2.062 185 Q HA -0.226 4.114 4.340 0.000 0.000 0.209 185 Q C 0.172 176.164 176.000 -0.013 0.000 0.996 185 Q CA 2.613 58.412 55.803 -0.007 0.000 0.859 185 Q CB -2.863 25.872 28.738 -0.006 0.000 0.920 185 Q HN 0.522 nan 8.270 nan 0.000 0.415 186 P HA -0.078 nan 4.420 nan 0.000 0.216 186 P C 1.208 178.477 177.300 -0.052 0.000 1.150 186 P CA 1.147 64.231 63.100 -0.027 0.000 0.837 186 P CB -0.181 31.514 31.700 -0.007 0.000 0.786 187 I N -1.317 119.257 120.570 0.008 0.000 2.163 187 I HA -0.216 3.954 4.170 0.000 0.000 0.240 187 I C 2.401 178.516 176.117 -0.004 0.000 1.081 187 I CA 1.303 62.626 61.300 0.038 0.000 1.353 187 I CB -0.918 37.188 38.000 0.176 0.000 1.054 187 I HN -0.140 nan 8.210 nan 0.000 0.407 188 L N 0.198 121.420 121.223 -0.000 0.000 2.043 188 L HA -0.279 4.061 4.340 0.000 0.000 0.212 188 L C 2.805 179.628 176.870 -0.079 0.000 1.075 188 L CA 1.762 56.577 54.840 -0.042 0.000 0.752 188 L CB -0.645 41.384 42.059 -0.049 0.000 0.891 188 L HN 0.313 nan 8.230 nan 0.000 0.432 189 S N -0.788 114.861 115.700 -0.085 0.000 2.355 189 S HA -0.268 4.202 4.470 0.000 0.000 0.222 189 S C 2.007 176.523 174.600 -0.139 0.000 1.031 189 S CA 1.597 59.741 58.200 -0.094 0.000 0.993 189 S CB -0.138 63.017 63.200 -0.075 0.000 0.859 189 S HN 0.466 nan 8.310 nan 0.000 0.453 190 Q N -1.117 118.541 119.800 -0.236 0.000 2.135 190 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 190 Q C 0.815 176.586 176.000 -0.382 0.000 0.981 190 Q CA 1.719 57.295 55.803 -0.378 0.000 0.856 190 Q CB -0.145 28.218 28.738 -0.626 0.000 0.902 190 Q HN 0.774 nan 8.270 nan 0.000 0.425 191 Y N -1.164 119.086 120.300 -0.082 0.000 2.485 191 Y HA 0.356 4.906 4.550 -0.000 0.000 0.260 191 Y C 1.112 176.875 175.900 -0.229 0.000 1.173 191 Y CA 0.067 58.074 58.100 -0.155 0.000 1.252 191 Y CB 0.607 38.859 38.460 -0.347 0.000 1.123 191 Y HN 0.214 nan 8.280 nan 0.000 0.524 192 G N 1.195 109.955 108.800 -0.067 0.000 2.273 192 G HA2 -0.282 3.678 3.960 0.000 0.000 0.280 192 G HA3 -0.282 3.678 3.960 0.000 0.000 0.280 192 G C -0.117 174.693 174.900 -0.150 0.000 1.047 192 G CA 0.221 45.268 45.100 -0.089 0.000 0.869 192 G HN 0.323 nan 8.290 nan 0.000 0.502 193 L N -0.471 120.640 121.223 -0.188 0.000 2.416 193 L HA 0.739 5.079 4.340 0.000 0.000 0.262 193 L C 0.571 177.361 176.870 -0.132 0.000 1.093 193 L CA -0.783 53.920 54.840 -0.228 0.000 0.801 193 L CB 1.753 43.635 42.059 -0.295 0.000 1.191 193 L HN 0.104 nan 8.230 nan 0.000 0.459 194 S N 1.597 117.229 115.700 -0.113 0.000 2.519 194 S HA 0.423 4.893 4.470 0.000 0.000 0.309 194 S C -0.630 173.935 174.600 -0.058 0.000 1.100 194 S CA -0.543 57.612 58.200 -0.075 0.000 1.059 194 S CB 1.643 64.807 63.200 -0.061 0.000 1.008 194 S HN 0.367 nan 8.310 nan 0.000 0.478 195 L N 4.648 125.837 121.223 -0.058 0.000 2.453 195 L HA 0.305 4.645 4.340 0.000 0.000 0.272 195 L C -0.510 176.343 176.870 -0.029 0.000 1.182 195 L CA 0.368 55.178 54.840 -0.050 0.000 0.858 195 L CB 0.457 42.456 42.059 -0.099 0.000 1.120 195 L HN 0.441 nan 8.230 nan 0.000 0.474 196 V N 5.337 125.251 119.914 -0.001 0.000 2.372 196 V HA 0.323 4.443 4.120 0.000 0.000 0.261 196 V C 0.526 176.619 176.094 -0.002 0.000 1.055 196 V CA 0.031 62.331 62.300 0.001 0.000 0.930 196 V CB 0.416 32.248 31.823 0.016 0.000 1.031 196 V HN 1.006 nan 8.190 nan 0.000 0.479 197 T N 2.465 117.010 114.554 -0.014 0.000 2.950 197 T HA 0.863 5.213 4.350 0.000 0.000 0.288 197 T C 0.164 174.856 174.700 -0.014 0.000 1.035 197 T CA -0.305 61.786 62.100 -0.014 0.000 1.028 197 T CB 2.153 71.008 68.868 -0.022 0.000 1.109 197 T HN 0.720 nan 8.240 nan 0.000 0.514 198 G N 0.000 108.793 108.800 -0.011 0.000 5.446 198 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 198 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 198 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925