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 3gkf_1_S DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.911 174.900 0.018 0.000 0.946 10 G CA 0.000 45.116 45.100 0.026 0.000 0.502 11 K N 0.658 121.085 120.400 0.045 0.000 2.207 11 K HA 0.508 4.828 4.320 -0.000 0.000 0.255 11 K C -1.637 174.975 176.600 0.020 0.000 0.941 11 K CA -0.781 55.505 56.287 -0.003 0.000 0.825 11 K CB 1.991 34.518 32.500 0.046 0.000 1.119 11 K HN 0.059 nan 8.250 nan 0.000 0.430 12 D N 2.393 122.728 120.400 -0.108 0.000 2.440 12 D HA 0.208 4.848 4.640 -0.000 0.000 0.239 12 D C -0.463 175.744 176.300 -0.155 0.000 1.084 12 D CA -0.442 53.537 54.000 -0.035 0.000 0.843 12 D CB 0.542 41.328 40.800 -0.023 0.000 1.097 12 D HN 0.358 nan 8.370 nan 0.000 0.531 13 F N 2.026 121.977 119.950 0.002 0.000 2.765 13 F HA 0.202 4.729 4.527 -0.000 0.000 0.302 13 F C 1.352 177.154 175.800 0.003 0.000 1.111 13 F CA -0.503 57.498 58.000 0.002 0.000 1.359 13 F CB 0.059 39.060 39.000 0.001 0.000 1.097 13 F HN 0.320 nan 8.300 nan 0.000 0.577 14 R N 1.386 121.970 120.500 0.140 0.000 3.188 14 R HA -0.224 4.116 4.340 -0.000 0.000 0.247 14 R C 0.650 177.006 176.300 0.093 0.000 0.918 14 R CA 0.843 56.994 56.100 0.085 0.000 0.629 14 R CB -2.175 28.154 30.300 0.048 0.000 1.087 14 R HN 0.424 nan 8.270 nan 0.000 0.462 15 T N -2.139 112.475 114.554 0.100 0.000 2.962 15 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 15 T C 1.246 175.973 174.700 0.044 0.000 1.088 15 T CA 1.001 63.143 62.100 0.069 0.000 1.127 15 T CB -0.248 68.648 68.868 0.046 0.000 0.883 15 T HN 0.631 nan 8.240 nan 0.000 0.493 16 D N 0.691 121.115 120.400 0.040 0.000 2.348 16 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 16 D C 0.926 177.242 176.300 0.027 0.000 0.970 16 D CA 0.422 54.439 54.000 0.028 0.000 0.889 16 D CB -0.164 40.651 40.800 0.025 0.000 0.912 16 D HN 0.420 nan 8.370 nan 0.000 0.524 17 Q N 1.175 120.995 119.800 0.033 0.000 2.363 17 Q HA 0.326 4.666 4.340 -0.000 0.000 0.265 17 Q C -2.645 173.374 176.000 0.033 0.000 1.032 17 Q CA -1.867 53.953 55.803 0.029 0.000 0.746 17 Q CB 2.505 31.259 28.738 0.028 0.000 1.237 17 Q HN 0.041 nan 8.270 nan 0.000 0.475 18 P HA 0.071 nan 4.420 nan 0.000 0.290 18 P C -1.061 176.256 177.300 0.029 0.000 1.276 18 P CA -0.480 62.637 63.100 0.029 0.000 0.808 18 P CB 1.076 32.789 31.700 0.022 0.000 0.966 19 Q N 2.592 122.412 119.800 0.032 0.000 2.315 19 Q HA 0.055 4.395 4.340 -0.000 0.000 0.289 19 Q C -0.746 175.271 176.000 0.029 0.000 1.044 19 Q CA 0.569 56.391 55.803 0.032 0.000 0.920 19 Q CB 0.398 29.157 28.738 0.035 0.000 1.214 19 Q HN 0.327 nan 8.270 nan 0.000 0.392 20 K N 3.045 123.463 120.400 0.030 0.000 2.422 20 K HA 0.369 4.689 4.320 -0.000 0.000 0.251 20 K C -1.324 175.296 176.600 0.034 0.000 0.933 20 K CA -0.860 55.444 56.287 0.028 0.000 0.798 20 K CB 1.313 33.828 32.500 0.025 0.000 1.238 20 K HN 0.606 nan 8.250 nan 0.000 0.428 21 N N 2.406 121.127 118.700 0.034 0.000 2.444 21 N HA 0.241 4.981 4.740 -0.000 0.000 0.271 21 N C -0.760 174.778 175.510 0.046 0.000 1.069 21 N CA -0.274 52.801 53.050 0.043 0.000 0.965 21 N CB 0.552 39.064 38.487 0.040 0.000 1.092 21 N HN 0.402 nan 8.380 nan 0.000 0.476 22 I N 3.933 124.537 120.570 0.057 0.000 2.452 22 I HA 0.129 4.299 4.170 -0.000 0.000 0.287 22 I C -1.525 174.637 176.117 0.075 0.000 1.079 22 I CA -1.192 60.144 61.300 0.060 0.000 1.387 22 I CB 0.028 38.069 38.000 0.068 0.000 1.404 22 I HN 0.365 nan 8.210 nan 0.000 0.522 23 P HA 0.080 nan 4.420 nan 0.000 0.269 23 P C -0.962 176.402 177.300 0.107 0.000 1.209 23 P CA -0.188 62.953 63.100 0.068 0.000 0.776 23 P CB 0.333 32.048 31.700 0.025 0.000 0.876 24 F N 1.889 121.812 119.950 -0.044 0.000 2.361 24 F HA 0.261 4.788 4.527 -0.000 0.000 0.364 24 F C 1.245 177.003 175.800 -0.070 0.000 1.117 24 F CA -0.246 57.715 58.000 -0.065 0.000 1.071 24 F CB 1.000 39.952 39.000 -0.081 0.000 1.188 24 F HN 0.311 nan 8.300 nan 0.000 0.464 25 T N 2.819 117.112 114.554 -0.435 0.000 3.044 25 T HA 0.111 4.461 4.350 -0.000 0.000 0.250 25 T C 0.683 175.179 174.700 -0.340 0.000 1.081 25 T CA -0.189 61.740 62.100 -0.285 0.000 1.040 25 T CB -0.201 68.535 68.868 -0.220 0.000 0.962 25 T HN 0.364 nan 8.240 nan 0.000 0.506 26 L N 3.024 123.893 121.223 -0.591 0.000 2.653 26 L HA 0.112 4.452 4.340 -0.000 0.000 0.288 26 L C 0.584 177.306 176.870 -0.247 0.000 1.243 26 L CA 0.070 54.642 54.840 -0.447 0.000 0.906 26 L CB -0.108 41.656 42.059 -0.492 0.000 1.154 26 L HN 0.249 nan 8.230 nan 0.000 0.498 27 K N 4.850 125.099 120.400 -0.251 0.000 2.419 27 K HA 0.248 4.568 4.320 -0.000 0.000 0.282 27 K C 1.041 177.561 176.600 -0.134 0.000 1.056 27 K CA 0.770 56.952 56.287 -0.175 0.000 1.035 27 K CB -0.184 32.207 32.500 -0.182 0.000 0.921 27 K HN 0.968 nan 8.250 nan 0.000 0.472 28 G N 3.173 111.924 108.800 -0.081 0.000 2.168 28 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.263 28 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.263 28 G C 0.326 175.209 174.900 -0.027 0.000 0.977 28 G CA 0.255 45.321 45.100 -0.056 0.000 0.659 28 G HN 0.677 nan 8.290 nan 0.000 0.533 29 C N 0.801 120.109 119.300 0.013 0.000 2.742 29 C HA 0.609 5.069 4.460 -0.000 0.000 0.283 29 C C 2.223 177.307 174.990 0.156 0.000 1.451 29 C CA 0.058 59.123 59.018 0.079 0.000 1.785 29 C CB -0.349 27.483 27.740 0.154 0.000 2.664 29 C HN 0.732 nan 8.230 nan 0.000 0.544 30 G N 0.367 109.229 108.800 0.103 0.000 2.813 30 G HA2 0.294 4.254 3.960 -0.000 0.000 0.209 30 G HA3 0.294 4.254 3.960 -0.000 0.000 0.209 30 G C 0.972 175.884 174.900 0.020 0.000 1.150 30 G CA 0.896 46.062 45.100 0.110 0.000 0.785 30 G HN 0.618 nan 8.290 nan 0.000 0.535 31 A N 0.407 123.220 122.820 -0.012 0.000 2.793 31 A HA 0.698 5.018 4.320 -0.000 0.000 0.301 31 A C 0.029 177.581 177.584 -0.053 0.000 1.172 31 A CA -0.391 51.628 52.037 -0.029 0.000 0.973 31 A CB -0.037 18.952 19.000 -0.018 0.000 1.164 31 A HN 0.203 nan 8.150 nan 0.000 0.542 32 L N -0.630 120.534 121.223 -0.099 0.000 2.319 32 L HA 0.455 4.795 4.340 -0.000 0.000 0.267 32 L C -0.066 176.729 176.870 -0.125 0.000 1.011 32 L CA -1.113 53.661 54.840 -0.109 0.000 0.818 32 L CB 1.497 43.475 42.059 -0.134 0.000 1.316 32 L HN 0.308 nan 8.230 nan 0.000 0.432 33 D N -0.131 120.226 120.400 -0.071 0.000 2.362 33 D HA -0.096 4.544 4.640 -0.000 0.000 0.238 33 D C 0.639 176.925 176.300 -0.024 0.000 1.212 33 D CA 0.279 54.267 54.000 -0.019 0.000 0.902 33 D CB 0.868 41.678 40.800 0.018 0.000 1.180 33 D HN 0.440 nan 8.370 nan 0.000 0.445 34 W N 2.181 123.407 121.300 -0.124 0.000 2.318 34 W HA -0.132 4.528 4.660 -0.000 0.000 0.313 34 W C 2.118 178.566 176.519 -0.119 0.000 1.221 34 W CA 1.931 59.195 57.345 -0.135 0.000 1.266 34 W CB -0.490 28.917 29.460 -0.088 0.000 1.150 34 W HN 0.562 nan 8.180 nan 0.000 0.496 35 G N 0.200 109.230 108.800 0.383 0.000 2.418 35 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.217 35 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.217 35 G C 1.444 176.345 174.900 0.000 0.000 1.158 35 G CA 1.176 46.444 45.100 0.280 0.000 0.771 35 G HN 0.395 nan 8.290 nan 0.000 0.545 36 M N -0.056 119.516 119.600 -0.047 0.000 2.132 36 M HA -0.015 4.465 4.480 -0.000 0.000 0.263 36 M C 2.687 178.881 176.300 -0.176 0.000 1.065 36 M CA 1.390 56.639 55.300 -0.085 0.000 1.122 36 M CB -0.090 32.468 32.600 -0.069 0.000 1.365 36 M HN 0.234 nan 8.290 nan 0.000 0.411 37 Q N -0.971 118.620 119.800 -0.348 0.000 2.170 37 Q HA -0.174 4.165 4.340 -0.000 0.000 0.203 37 Q C 2.171 177.908 176.000 -0.439 0.000 0.976 37 Q CA 1.737 57.191 55.803 -0.581 0.000 0.858 37 Q CB -0.200 27.848 28.738 -1.151 0.000 0.907 37 Q HN 0.567 nan 8.270 nan 0.000 0.433 38 S N 0.323 115.697 115.700 -0.543 0.000 2.368 38 S HA -0.109 4.361 4.470 -0.000 0.000 0.224 38 S C 1.837 176.338 174.600 -0.165 0.000 1.029 38 S CA 0.899 58.806 58.200 -0.488 0.000 0.988 38 S CB 0.082 62.891 63.200 -0.651 0.000 0.838 38 S HN 0.268 nan 8.310 nan 0.000 0.462 39 R N 0.312 120.754 120.500 -0.096 0.000 2.075 39 R HA 0.063 4.403 4.340 -0.000 0.000 0.232 39 R C 2.346 178.660 176.300 0.023 0.000 1.126 39 R CA 1.483 57.570 56.100 -0.021 0.000 0.963 39 R CB -0.475 29.819 30.300 -0.009 0.000 0.858 39 R HN 0.396 nan 8.270 nan 0.000 0.435 40 L N 0.069 121.323 121.223 0.052 0.000 2.083 40 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 40 L C 2.260 179.268 176.870 0.229 0.000 1.083 40 L CA 1.075 56.022 54.840 0.179 0.000 0.752 40 L CB -0.287 41.884 42.059 0.187 0.000 0.899 40 L HN 0.153 nan 8.230 nan 0.000 0.433 41 S N -0.738 115.058 115.700 0.159 0.000 2.423 41 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 41 S C 2.023 176.670 174.600 0.078 0.000 1.014 41 S CA 0.791 59.074 58.200 0.138 0.000 0.965 41 S CB -0.125 63.139 63.200 0.106 0.000 0.785 41 S HN 0.346 nan 8.310 nan 0.000 0.495 42 R N 0.576 121.103 120.500 0.045 0.000 2.075 42 R HA 0.039 4.379 4.340 -0.000 0.000 0.232 42 R C 2.066 178.367 176.300 0.002 0.000 1.126 42 R CA 1.164 57.276 56.100 0.020 0.000 0.963 42 R CB -0.384 29.919 30.300 0.006 0.000 0.858 42 R HN 0.427 nan 8.270 nan 0.000 0.435 43 I N -0.433 120.134 120.570 -0.005 0.000 2.235 43 I HA -0.124 4.046 4.170 -0.000 0.000 0.241 43 I C 0.358 176.322 176.117 -0.254 0.000 1.085 43 I CA 0.862 62.073 61.300 -0.149 0.000 1.378 43 I CB -0.034 37.846 38.000 -0.200 0.000 1.076 43 I HN -0.088 nan 8.210 nan 0.000 0.415 44 F N 2.014 121.956 119.950 -0.015 0.000 2.404 44 F HA 0.244 4.771 4.527 -0.000 0.000 0.354 44 F C 0.724 176.483 175.800 -0.067 0.000 1.122 44 F CA -0.816 57.157 58.000 -0.045 0.000 1.080 44 F CB 0.219 39.178 39.000 -0.069 0.000 1.131 44 F HN -0.004 nan 8.300 nan 0.000 0.471 45 N N 5.648 124.381 118.700 0.056 0.000 2.411 45 N HA -0.000 4.740 4.740 -0.000 0.000 0.261 45 N C -1.884 173.601 175.510 -0.042 0.000 1.248 45 N CA -1.080 51.967 53.050 -0.006 0.000 0.885 45 N CB 1.315 39.754 38.487 -0.080 0.000 1.062 45 N HN 0.222 nan 8.380 nan 0.000 0.471 46 P HA -0.106 nan 4.420 nan 0.000 0.217 46 P C 1.075 178.314 177.300 -0.103 0.000 1.150 46 P CA 1.282 64.325 63.100 -0.095 0.000 0.832 46 P CB 0.345 32.013 31.700 -0.055 0.000 0.787 47 K N -0.507 119.853 120.400 -0.067 0.000 2.002 47 K HA -0.081 4.239 4.320 -0.000 0.000 0.209 47 K C 2.073 178.618 176.600 -0.092 0.000 1.048 47 K CA 2.296 58.547 56.287 -0.060 0.000 0.930 47 K CB -1.540 30.948 32.500 -0.020 0.000 0.714 47 K HN 0.314 nan 8.250 nan 0.000 0.438 48 T N -3.092 111.379 114.554 -0.138 0.000 3.044 48 T HA 0.185 4.535 4.350 -0.000 0.000 0.250 48 T C 1.230 175.827 174.700 -0.172 0.000 1.081 48 T CA 0.751 62.743 62.100 -0.179 0.000 1.040 48 T CB 0.265 68.939 68.868 -0.323 0.000 0.962 48 T HN 0.353 nan 8.240 nan 0.000 0.506 49 G N 1.347 110.059 108.800 -0.147 0.000 2.225 49 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.267 49 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.267 49 G C -0.157 174.745 174.900 0.004 0.000 1.024 49 G CA 0.626 45.661 45.100 -0.108 0.000 0.784 49 G HN 0.749 nan 8.290 nan 0.000 0.507 50 K N -1.476 118.913 120.400 -0.019 0.000 2.466 50 K HA 0.813 5.133 4.320 -0.000 0.000 0.260 50 K C -0.634 175.968 176.600 0.005 0.000 1.011 50 K CA -0.559 55.764 56.287 0.061 0.000 0.871 50 K CB 2.200 34.639 32.500 -0.102 0.000 1.404 50 K HN 0.112 nan 8.250 nan 0.000 0.450 51 T N 0.115 114.686 114.554 0.027 0.000 2.916 51 T HA 0.462 4.812 4.350 -0.000 0.000 0.305 51 T C -1.741 172.988 174.700 0.049 0.000 1.119 51 T CA -0.586 61.497 62.100 -0.029 0.000 1.008 51 T CB 1.363 69.959 68.868 -0.452 0.000 1.129 51 T HN 0.176 nan 8.240 nan 0.000 0.480 52 V N 5.373 125.321 119.914 0.058 0.000 2.357 52 V HA 0.524 4.644 4.120 -0.000 0.000 0.284 52 V C 0.057 176.152 176.094 0.002 0.000 1.018 52 V CA -0.688 61.622 62.300 0.016 0.000 0.841 52 V CB 1.261 33.069 31.823 -0.026 0.000 0.991 52 V HN 0.881 nan 8.190 nan 0.000 0.437 53 M N 6.109 125.715 119.600 0.009 0.000 2.268 53 M HA 0.595 5.075 4.480 -0.000 0.000 0.344 53 M C -1.491 174.868 176.300 0.098 0.000 1.106 53 M CA -0.907 54.403 55.300 0.018 0.000 1.010 53 M CB 1.558 34.144 32.600 -0.025 0.000 1.649 53 M HN 0.581 nan 8.290 nan 0.000 0.443 54 L N 5.755 127.069 121.223 0.153 0.000 2.272 54 L HA 0.658 4.998 4.340 -0.000 0.000 0.284 54 L C -0.924 176.144 176.870 0.329 0.000 1.045 54 L CA 0.063 55.066 54.840 0.272 0.000 0.842 54 L CB 0.779 43.036 42.059 0.330 0.000 1.224 54 L HN 0.754 nan 8.230 nan 0.000 0.430 55 A N 5.342 128.328 122.820 0.277 0.000 2.260 55 A HA 0.625 4.945 4.320 -0.000 0.000 0.314 55 A C -0.508 177.212 177.584 0.225 0.000 1.257 55 A CA -0.477 51.633 52.037 0.122 0.000 0.871 55 A CB -0.146 18.879 19.000 0.042 0.000 1.166 55 A HN 0.743 nan 8.150 nan 0.000 0.522 56 F N 1.342 121.264 119.950 -0.045 0.000 2.761 56 F HA 0.309 4.836 4.527 -0.000 0.000 0.367 56 F C 0.334 176.111 175.800 -0.038 0.000 1.386 56 F CA -0.916 57.036 58.000 -0.080 0.000 1.177 56 F CB 0.530 39.441 39.000 -0.150 0.000 1.092 56 F HN 0.454 nan 8.300 nan 0.000 0.517 57 D N -1.019 119.222 120.400 -0.264 0.000 2.349 57 D HA -0.097 4.543 4.640 -0.000 0.000 0.214 57 D C 1.273 177.644 176.300 0.118 0.000 1.063 57 D CA 0.171 54.103 54.000 -0.113 0.000 0.847 57 D CB -0.692 40.027 40.800 -0.134 0.000 0.933 57 D HN 0.507 nan 8.370 nan 0.000 0.513 58 H N 1.166 120.343 119.070 0.178 0.000 2.489 58 H HA -0.040 4.516 4.556 -0.000 0.000 0.295 58 H C 2.192 177.454 175.328 -0.109 0.000 1.082 58 H CA 1.252 57.348 56.048 0.080 0.000 1.295 58 H CB -0.403 29.379 29.762 0.032 0.000 1.380 58 H HN 0.343 nan 8.280 nan 0.000 0.548 59 G N 1.623 110.497 108.800 0.123 0.000 2.499 59 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.221 59 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.221 59 G C 1.573 176.516 174.900 0.071 0.000 1.109 59 G CA 1.010 46.142 45.100 0.054 0.000 0.749 59 G HN 0.649 nan 8.290 nan 0.000 0.568 60 Y N 1.092 121.462 120.300 0.116 0.000 2.274 60 Y HA 0.015 4.565 4.550 -0.000 0.000 0.290 60 Y C 1.898 177.957 175.900 0.265 0.000 1.145 60 Y CA 1.260 59.465 58.100 0.175 0.000 1.203 60 Y CB -0.608 37.956 38.460 0.172 0.000 0.984 60 Y HN 0.322 nan 8.280 nan 0.000 0.533 61 F N -1.790 117.940 119.950 -0.367 0.000 2.746 61 F HA 0.463 4.990 4.527 -0.000 0.000 0.320 61 F C 1.304 177.031 175.800 -0.123 0.000 1.097 61 F CA -0.416 57.449 58.000 -0.226 0.000 1.195 61 F CB -0.044 38.744 39.000 -0.354 0.000 1.056 61 F HN -0.024 nan 8.300 nan 0.000 0.562 62 Q N 1.345 120.753 119.800 -0.653 0.000 2.214 62 Q HA 0.372 4.712 4.340 -0.000 0.000 0.229 62 Q C 1.186 177.046 176.000 -0.234 0.000 0.835 62 Q CA 0.229 55.695 55.803 -0.562 0.000 0.953 62 Q CB 1.341 29.637 28.738 -0.738 0.000 1.131 62 Q HN 0.597 nan 8.270 nan 0.000 0.501 63 G N 2.271 110.991 108.800 -0.134 0.000 2.601 63 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.252 63 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.252 63 G C -2.507 172.367 174.900 -0.043 0.000 1.294 63 G CA -0.711 44.356 45.100 -0.055 0.000 0.912 63 G HN 0.118 nan 8.290 nan 0.000 0.574 64 P HA 0.349 nan 4.420 nan 0.000 0.244 64 P C 0.433 177.725 177.300 -0.014 0.000 1.769 64 P CA 0.075 63.172 63.100 -0.005 0.000 1.102 64 P CB 0.284 31.985 31.700 0.001 0.000 1.937 65 T N 1.772 116.313 114.554 -0.022 0.000 2.855 65 T HA 0.065 4.414 4.350 -0.000 0.000 0.322 65 T C 0.578 175.290 174.700 0.020 0.000 1.088 65 T CA 0.407 62.495 62.100 -0.021 0.000 1.104 65 T CB -0.008 68.837 68.868 -0.039 0.000 0.996 65 T HN 0.232 nan 8.240 nan 0.000 0.549 66 T N 2.549 117.117 114.554 0.024 0.000 2.867 66 T HA 0.385 4.735 4.350 -0.000 0.000 0.297 66 T C 1.517 176.283 174.700 0.110 0.000 0.989 66 T CA 0.488 62.613 62.100 0.041 0.000 1.159 66 T CB 0.290 69.168 68.868 0.016 0.000 0.928 66 T HN 0.965 nan 8.240 nan 0.000 0.538 67 G N 2.432 111.296 108.800 0.107 0.000 2.241 67 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 67 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 67 G C 0.548 175.543 174.900 0.158 0.000 0.998 67 G CA 0.118 45.332 45.100 0.190 0.000 0.621 67 G HN 0.676 nan 8.290 nan 0.000 0.519 68 L N 0.301 121.574 121.223 0.082 0.000 2.857 68 L HA 0.428 4.768 4.340 -0.000 0.000 0.249 68 L C 1.934 178.815 176.870 0.017 0.000 1.172 68 L CA 0.212 55.055 54.840 0.005 0.000 0.980 68 L CB 0.438 42.499 42.059 0.004 0.000 1.299 68 L HN 0.095 nan 8.230 nan 0.000 0.535 69 E N 1.027 121.239 120.200 0.021 0.000 2.049 69 E HA -0.095 4.255 4.350 -0.000 0.000 0.198 69 E C 0.559 177.164 176.600 0.008 0.000 1.007 69 E CA 1.201 57.609 56.400 0.013 0.000 0.809 69 E CB 0.105 29.810 29.700 0.009 0.000 0.749 69 E HN 0.165 nan 8.360 nan 0.000 0.450 70 R N 0.687 121.185 120.500 -0.003 0.000 2.415 70 R HA 0.193 4.533 4.340 -0.000 0.000 0.292 70 R C 0.478 176.756 176.300 -0.036 0.000 1.295 70 R CA -0.212 55.881 56.100 -0.011 0.000 1.137 70 R CB 0.717 31.007 30.300 -0.016 0.000 1.135 70 R HN 0.114 nan 8.270 nan 0.000 0.560 71 I N 1.737 122.292 120.570 -0.025 0.000 2.208 71 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 71 I C 1.936 177.994 176.117 -0.098 0.000 1.097 71 I CA 1.676 62.931 61.300 -0.074 0.000 1.363 71 I CB -0.628 37.384 38.000 0.019 0.000 1.051 71 I HN 0.498 nan 8.210 nan 0.000 0.413 72 D N 0.617 120.997 120.400 -0.033 0.000 2.221 72 D HA -0.202 4.438 4.640 -0.000 0.000 0.204 72 D C 2.083 178.336 176.300 -0.078 0.000 0.982 72 D CA 1.386 55.370 54.000 -0.028 0.000 0.857 72 D CB -0.290 40.514 40.800 0.006 0.000 0.934 72 D HN 0.396 nan 8.370 nan 0.000 0.475 73 I N -0.288 120.232 120.570 -0.084 0.000 2.899 73 I HA -0.049 4.121 4.170 -0.000 0.000 0.257 73 I C 2.131 178.175 176.117 -0.122 0.000 1.115 73 I CA 0.079 61.326 61.300 -0.088 0.000 1.451 73 I CB 0.011 37.978 38.000 -0.056 0.000 1.251 73 I HN -0.169 nan 8.210 nan 0.000 0.456 74 N N 0.858 119.490 118.700 -0.114 0.000 2.058 74 N HA -0.101 4.639 4.740 -0.000 0.000 0.191 74 N C 1.590 176.987 175.510 -0.189 0.000 1.037 74 N CA 1.584 54.566 53.050 -0.113 0.000 0.848 74 N CB 0.113 38.557 38.487 -0.071 0.000 1.021 74 N HN 0.138 nan 8.380 nan 0.000 0.422 75 I N -0.230 120.161 120.570 -0.298 0.000 3.462 75 I HA 0.164 4.334 4.170 -0.000 0.000 0.290 75 I C 2.007 177.574 176.117 -0.916 0.000 1.236 75 I CA 0.354 61.361 61.300 -0.488 0.000 1.418 75 I CB -1.374 36.265 38.000 -0.602 0.000 1.102 75 I HN 0.045 nan 8.210 nan 0.000 0.441 76 A N 2.703 125.029 122.820 -0.824 0.000 1.917 76 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 76 A C 0.071 177.139 177.584 -0.860 0.000 1.182 76 A CA 1.841 53.228 52.037 -1.082 0.000 0.633 76 A CB -2.050 16.719 19.000 -0.386 0.000 0.819 76 A HN 0.287 nan 8.150 nan 0.000 0.448 77 P HA -0.107 nan 4.420 nan 0.000 0.220 77 P C 1.331 178.545 177.300 -0.143 0.000 1.148 77 P CA 0.792 63.762 63.100 -0.217 0.000 0.803 77 P CB -0.193 31.432 31.700 -0.125 0.000 0.782 78 L N -2.570 118.492 121.223 -0.269 0.000 2.313 78 L HA -0.064 4.276 4.340 -0.000 0.000 0.214 78 L C 2.357 179.297 176.870 0.116 0.000 1.119 78 L CA 0.805 55.630 54.840 -0.025 0.000 0.809 78 L CB -0.868 41.143 42.059 -0.079 0.000 0.933 78 L HN -0.113 nan 8.230 nan 0.000 0.449 79 F N 1.443 121.397 119.950 0.007 0.000 2.091 79 F HA -0.253 4.274 4.527 -0.000 0.000 0.299 79 F C 2.534 178.301 175.800 -0.055 0.000 1.103 79 F CA 1.353 59.348 58.000 -0.008 0.000 1.228 79 F CB -1.142 37.846 39.000 -0.021 0.000 0.984 79 F HN 0.275 nan 8.300 nan 0.000 0.477 80 E N -0.870 119.337 120.200 0.011 0.000 2.331 80 E HA -0.199 4.151 4.350 -0.000 0.000 0.199 80 E C 0.975 177.402 176.600 -0.288 0.000 1.008 80 E CA 1.533 57.813 56.400 -0.201 0.000 0.843 80 E CB -0.661 28.817 29.700 -0.371 0.000 0.761 80 E HN 0.562 nan 8.360 nan 0.000 0.507 81 H N 0.222 119.334 119.070 0.071 0.000 2.520 81 H HA 0.490 5.046 4.556 -0.000 0.000 0.284 81 H C 0.143 175.492 175.328 0.034 0.000 1.037 81 H CA 0.217 56.289 56.048 0.039 0.000 1.168 81 H CB 0.368 30.148 29.762 0.029 0.000 1.497 81 H HN 0.144 nan 8.280 nan 0.000 0.547 82 A N 0.679 123.574 122.820 0.125 0.000 2.325 82 A HA 0.261 4.581 4.320 -0.000 0.000 0.333 82 A C 0.458 178.067 177.584 0.042 0.000 1.155 82 A CA -0.648 51.448 52.037 0.098 0.000 0.814 82 A CB 1.381 20.474 19.000 0.154 0.000 1.206 82 A HN 0.003 nan 8.150 nan 0.000 0.482 83 D N -0.126 120.282 120.400 0.013 0.000 2.137 83 D HA 0.065 4.705 4.640 -0.000 0.000 0.202 83 D C 0.365 176.653 176.300 -0.021 0.000 0.970 83 D CA 1.734 55.732 54.000 -0.003 0.000 0.837 83 D CB 0.421 41.222 40.800 0.001 0.000 0.981 83 D HN 0.302 nan 8.370 nan 0.000 0.475 84 V N 0.374 120.272 119.914 -0.026 0.000 3.012 84 V HA 0.383 4.503 4.120 -0.000 0.000 0.307 84 V C -1.613 174.476 176.094 -0.009 0.000 1.166 84 V CA -0.818 61.454 62.300 -0.047 0.000 0.974 84 V CB 2.259 34.017 31.823 -0.109 0.000 1.040 84 V HN -0.111 nan 8.190 nan 0.000 0.428 85 L N 5.604 126.809 121.223 -0.029 0.000 2.331 85 L HA 0.704 5.044 4.340 -0.000 0.000 0.275 85 L C -0.398 176.394 176.870 -0.129 0.000 1.022 85 L CA -0.597 54.245 54.840 0.004 0.000 0.812 85 L CB 1.838 43.881 42.059 -0.026 0.000 1.257 85 L HN 0.747 nan 8.230 nan 0.000 0.435 86 M N 4.265 123.718 119.600 -0.245 0.000 2.165 86 M HA 0.588 5.067 4.480 -0.000 0.000 0.283 86 M C -1.066 174.795 176.300 -0.732 0.000 0.978 86 M CA -0.226 54.855 55.300 -0.366 0.000 0.948 86 M CB 1.337 33.803 32.600 -0.222 0.000 1.599 86 M HN 0.902 nan 8.290 nan 0.000 0.450 87 C N 0.250 119.174 119.300 -0.626 0.000 3.314 87 C HA 0.885 5.345 4.460 -0.000 0.000 0.344 87 C C 0.331 175.138 174.990 -0.306 0.000 1.461 87 C CA -0.226 58.403 59.018 -0.649 0.000 1.249 87 C CB 1.356 28.543 27.740 -0.923 0.000 1.632 87 C HN 0.943 nan 8.230 nan 0.000 0.452 88 T N -0.921 113.522 114.554 -0.184 0.000 2.849 88 T HA 0.377 4.726 4.350 -0.000 0.000 0.284 88 T C 1.145 175.797 174.700 -0.081 0.000 1.004 88 T CA 0.064 62.102 62.100 -0.104 0.000 1.021 88 T CB 0.666 69.520 68.868 -0.023 0.000 1.013 88 T HN 1.119 nan 8.240 nan 0.000 0.527 89 R N 0.453 120.915 120.500 -0.064 0.000 2.148 89 R HA 0.086 4.426 4.340 -0.000 0.000 0.223 89 R C 2.278 178.567 176.300 -0.018 0.000 1.088 89 R CA 1.167 57.239 56.100 -0.047 0.000 0.985 89 R CB -1.167 29.107 30.300 -0.044 0.000 0.880 89 R HN 0.704 nan 8.270 nan 0.000 0.451 90 G N 2.090 110.888 108.800 -0.003 0.000 2.433 90 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 90 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 90 G C 1.495 176.414 174.900 0.033 0.000 1.186 90 G CA 0.698 45.809 45.100 0.018 0.000 0.779 90 G HN 0.151 nan 8.290 nan 0.000 0.543 91 I N 0.446 121.044 120.570 0.045 0.000 2.252 91 I HA -0.069 4.101 4.170 -0.000 0.000 0.245 91 I C 2.706 178.876 176.117 0.089 0.000 1.102 91 I CA 0.778 62.130 61.300 0.088 0.000 1.385 91 I CB -0.849 37.231 38.000 0.134 0.000 1.064 91 I HN 0.151 nan 8.210 nan 0.000 0.414 92 L N 1.064 122.312 121.223 0.040 0.000 2.013 92 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 92 L C 2.752 179.634 176.870 0.019 0.000 1.073 92 L CA 1.892 56.742 54.840 0.017 0.000 0.753 92 L CB -0.532 41.504 42.059 -0.039 0.000 0.890 92 L HN 0.099 nan 8.230 nan 0.000 0.432 93 R N -0.833 119.675 120.500 0.014 0.000 2.075 93 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 93 R C 2.386 178.703 176.300 0.028 0.000 1.126 93 R CA 1.597 57.706 56.100 0.014 0.000 0.963 93 R CB -0.456 29.849 30.300 0.008 0.000 0.858 93 R HN 0.648 nan 8.270 nan 0.000 0.435 94 S N 0.106 115.830 115.700 0.039 0.000 2.371 94 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 94 S C 1.863 176.498 174.600 0.058 0.000 1.029 94 S CA 1.224 59.451 58.200 0.044 0.000 0.978 94 S CB -0.051 63.177 63.200 0.046 0.000 0.833 94 S HN 0.267 nan 8.310 nan 0.000 0.466 95 V N -1.906 118.057 119.914 0.083 0.000 3.382 95 V HA 0.517 4.637 4.120 -0.000 0.000 0.296 95 V C -0.179 176.010 176.094 0.157 0.000 1.529 95 V CA -0.637 61.726 62.300 0.105 0.000 1.048 95 V CB 0.202 32.088 31.823 0.105 0.000 0.878 95 V HN 0.250 nan 8.190 nan 0.000 0.442 96 V N 2.808 122.801 119.914 0.131 0.000 2.350 96 V HA 0.494 4.614 4.120 -0.000 0.000 0.276 96 V C -2.475 173.653 176.094 0.056 0.000 1.028 96 V CA -1.760 60.603 62.300 0.106 0.000 0.860 96 V CB 1.148 32.959 31.823 -0.021 0.000 0.990 96 V HN 0.264 nan 8.190 nan 0.000 0.453 97 P HA 0.231 nan 4.420 nan 0.000 0.276 97 P C -2.080 175.229 177.300 0.014 0.000 1.243 97 P CA -1.392 61.744 63.100 0.059 0.000 0.768 97 P CB 0.545 32.300 31.700 0.093 0.000 0.856 98 P HA -0.235 nan 4.420 nan 0.000 0.216 98 P C 1.100 178.397 177.300 -0.006 0.000 1.150 98 P CA 1.706 64.800 63.100 -0.010 0.000 0.843 98 P CB -0.301 31.398 31.700 -0.002 0.000 0.787 99 A N -1.158 121.668 122.820 0.010 0.000 2.259 99 A HA -0.109 4.211 4.320 -0.000 0.000 0.212 99 A C 1.870 179.464 177.584 0.017 0.000 1.178 99 A CA 1.552 53.598 52.037 0.014 0.000 0.734 99 A CB -1.650 17.363 19.000 0.021 0.000 0.774 99 A HN 0.199 nan 8.150 nan 0.000 0.481 100 T N 0.114 114.676 114.554 0.014 0.000 2.929 100 T HA -0.137 4.213 4.350 -0.000 0.000 0.271 100 T C 1.060 175.759 174.700 -0.002 0.000 1.085 100 T CA 0.997 63.111 62.100 0.024 0.000 1.125 100 T CB -0.485 68.355 68.868 -0.047 0.000 0.874 100 T HN 0.683 nan 8.240 nan 0.000 0.494 101 N N 0.804 119.494 118.700 -0.016 0.000 2.710 101 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 101 N C -0.274 175.224 175.510 -0.021 0.000 1.059 101 N CA 0.473 53.514 53.050 -0.014 0.000 0.720 101 N CB -0.724 37.763 38.487 -0.000 0.000 0.983 101 N HN 0.425 nan 8.380 nan 0.000 0.544 102 R N -0.190 120.283 120.500 -0.045 0.000 2.670 102 R HA 0.599 4.939 4.340 -0.000 0.000 0.289 102 R C -2.461 173.804 176.300 -0.058 0.000 0.965 102 R CA -1.922 54.152 56.100 -0.044 0.000 0.899 102 R CB 1.162 31.433 30.300 -0.048 0.000 1.173 102 R HN -0.054 nan 8.270 nan 0.000 0.456 103 P HA 0.017 nan 4.420 nan 0.000 0.268 103 P C -1.149 176.107 177.300 -0.073 0.000 1.205 103 P CA -0.351 62.719 63.100 -0.051 0.000 0.771 103 P CB 0.776 32.450 31.700 -0.045 0.000 0.858 104 V N 1.435 121.301 119.914 -0.080 0.000 2.769 104 V HA 0.558 4.678 4.120 -0.000 0.000 0.312 104 V C -0.699 175.334 176.094 -0.102 0.000 1.061 104 V CA -0.871 61.366 62.300 -0.105 0.000 0.931 104 V CB 2.337 34.086 31.823 -0.123 0.000 1.010 104 V HN 0.165 nan 8.190 nan 0.000 0.433 105 V N 6.376 126.216 119.914 -0.123 0.000 2.294 105 V HA 0.368 4.487 4.120 -0.000 0.000 0.272 105 V C 0.282 176.288 176.094 -0.146 0.000 1.027 105 V CA -0.391 61.838 62.300 -0.118 0.000 0.823 105 V CB 1.013 32.768 31.823 -0.114 0.000 1.030 105 V HN 0.839 nan 8.190 nan 0.000 0.457 106 L N 4.970 126.116 121.223 -0.129 0.000 2.455 106 L HA 0.312 4.651 4.340 -0.000 0.000 0.272 106 L C 0.858 177.633 176.870 -0.159 0.000 1.174 106 L CA -0.232 54.522 54.840 -0.143 0.000 0.869 106 L CB 0.607 42.599 42.059 -0.111 0.000 1.130 106 L HN 0.652 nan 8.230 nan 0.000 0.474 107 R N 3.963 124.346 120.500 -0.195 0.000 2.316 107 R HA 0.277 4.617 4.340 -0.000 0.000 0.314 107 R C 0.036 176.196 176.300 -0.234 0.000 1.069 107 R CA 0.471 56.428 56.100 -0.238 0.000 0.959 107 R CB 0.929 31.057 30.300 -0.287 0.000 0.987 107 R HN 0.639 nan 8.270 nan 0.000 0.446 108 A N 3.333 126.019 122.820 -0.223 0.000 2.589 108 A HA 0.260 4.580 4.320 -0.000 0.000 0.283 108 A C -0.330 177.144 177.584 -0.183 0.000 1.187 108 A CA 0.068 52.001 52.037 -0.173 0.000 0.957 108 A CB -0.068 18.859 19.000 -0.122 0.000 1.175 108 A HN 0.800 nan 8.150 nan 0.000 0.532 109 S N -1.551 113.981 115.700 -0.280 0.000 2.648 109 S HA 0.944 5.414 4.470 -0.000 0.000 0.305 109 S C 0.102 174.513 174.600 -0.316 0.000 1.094 109 S CA -0.166 57.899 58.200 -0.226 0.000 0.983 109 S CB 1.959 65.055 63.200 -0.174 0.000 1.101 109 S HN 1.535 nan 8.310 nan 0.000 0.514 110 G N -0.856 107.894 108.800 -0.083 0.000 2.336 110 G HA2 0.613 4.573 3.960 -0.000 0.000 0.286 110 G HA3 0.613 4.573 3.960 -0.000 0.000 0.286 110 G C -0.036 174.938 174.900 0.122 0.000 1.269 110 G CA 0.198 45.359 45.100 0.102 0.000 0.873 110 G HN 2.103 nan 8.290 nan 0.000 0.494 111 A N -1.136 121.771 122.820 0.145 0.000 3.168 111 A HA -0.072 4.248 4.320 -0.000 0.000 0.249 111 A C 0.403 178.027 177.584 0.066 0.000 1.280 111 A CA 1.796 53.878 52.037 0.076 0.000 1.128 111 A CB -2.499 16.512 19.000 0.019 0.000 1.160 111 A HN 2.491 nan 8.150 nan 0.000 0.900 112 N N 0.189 118.967 118.700 0.131 0.000 2.459 112 N HA 0.806 5.546 4.740 -0.000 0.000 0.288 112 N C -0.327 175.282 175.510 0.164 0.000 1.186 112 N CA 0.023 53.132 53.050 0.098 0.000 0.917 112 N CB 1.362 39.879 38.487 0.050 0.000 1.219 112 N HN 0.606 nan 8.380 nan 0.000 0.525 113 S N -0.890 114.892 115.700 0.137 0.000 2.667 113 S HA 0.419 4.889 4.470 -0.000 0.000 0.292 113 S C 1.213 175.913 174.600 0.168 0.000 1.126 113 S CA -0.992 57.292 58.200 0.141 0.000 0.881 113 S CB 0.970 64.215 63.200 0.075 0.000 1.132 113 S HN 0.683 nan 8.310 nan 0.000 0.492 114 I N -1.296 119.347 120.570 0.122 0.000 3.334 114 I HA 0.132 4.302 4.170 -0.000 0.000 0.282 114 I C 0.669 176.827 176.117 0.067 0.000 1.313 114 I CA 0.911 62.276 61.300 0.108 0.000 1.396 114 I CB -0.548 37.465 38.000 0.021 0.000 1.054 114 I HN 0.462 nan 8.210 nan 0.000 0.495 115 L N 1.219 122.474 121.223 0.054 0.000 2.592 115 L HA 0.412 4.752 4.340 -0.000 0.000 0.227 115 L C 1.055 177.950 176.870 0.042 0.000 1.127 115 L CA 0.106 54.969 54.840 0.039 0.000 0.884 115 L CB -0.268 41.808 42.059 0.030 0.000 1.065 115 L HN 0.447 nan 8.230 nan 0.000 0.457 116 A N -0.323 122.528 122.820 0.051 0.000 2.525 116 A HA 0.467 4.787 4.320 -0.000 0.000 0.291 116 A C -0.915 176.698 177.584 0.049 0.000 1.268 116 A CA -0.514 51.551 52.037 0.046 0.000 0.712 116 A CB 0.826 19.848 19.000 0.037 0.000 1.320 116 A HN 0.035 nan 8.150 nan 0.000 0.456 117 E N -0.266 119.966 120.200 0.053 0.000 2.480 117 E HA 0.131 4.481 4.350 -0.000 0.000 0.258 117 E C 0.590 177.188 176.600 -0.003 0.000 0.984 117 E CA 0.053 56.486 56.400 0.055 0.000 0.930 117 E CB 0.492 30.284 29.700 0.153 0.000 0.936 117 E HN 0.662 nan 8.360 nan 0.000 0.466 118 L N 3.995 125.193 121.223 -0.042 0.000 2.093 118 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 118 L C 1.857 178.496 176.870 -0.384 0.000 1.085 118 L CA 2.299 57.068 54.840 -0.118 0.000 0.755 118 L CB -0.539 41.488 42.059 -0.053 0.000 0.904 118 L HN 0.702 nan 8.230 nan 0.000 0.435 119 S N -1.218 114.164 115.700 -0.529 0.000 2.607 119 S HA -0.014 4.456 4.470 -0.000 0.000 0.224 119 S C 1.093 175.457 174.600 -0.393 0.000 0.969 119 S CA 0.064 57.617 58.200 -1.079 0.000 0.927 119 S CB -0.992 61.776 63.200 -0.720 0.000 0.772 119 S HN 0.509 nan 8.310 nan 0.000 0.533 120 N N 2.928 121.464 118.700 -0.273 0.000 2.895 120 N HA 0.179 4.919 4.740 -0.000 0.000 0.277 120 N C -0.756 174.612 175.510 -0.237 0.000 1.185 120 N CA 0.082 52.845 53.050 -0.479 0.000 1.106 120 N CB -0.191 37.942 38.487 -0.588 0.000 1.422 120 N HN 0.550 nan 8.380 nan 0.000 0.521 121 E N 0.194 120.334 120.200 -0.099 0.000 2.221 121 E HA 0.732 5.082 4.350 -0.000 0.000 0.268 121 E C -0.924 175.667 176.600 -0.015 0.000 0.933 121 E CA -1.041 55.368 56.400 0.014 0.000 0.809 121 E CB 1.727 31.520 29.700 0.155 0.000 1.190 121 E HN 0.460 nan 8.360 nan 0.000 0.406 122 A N 1.352 124.165 122.820 -0.012 0.000 2.485 122 A HA 0.527 4.847 4.320 -0.000 0.000 0.292 122 A C -0.743 176.823 177.584 -0.029 0.000 1.147 122 A CA -0.660 51.364 52.037 -0.022 0.000 0.750 122 A CB 1.116 20.099 19.000 -0.028 0.000 1.331 122 A HN 0.368 nan 8.150 nan 0.000 0.419 123 V N 0.845 120.739 119.914 -0.034 0.000 2.585 123 V HA 0.313 4.433 4.120 -0.000 0.000 0.296 123 V C 1.251 177.317 176.094 -0.048 0.000 1.035 123 V CA 1.125 63.397 62.300 -0.048 0.000 1.084 123 V CB 0.990 32.788 31.823 -0.043 0.000 0.953 123 V HN 1.186 nan 8.190 nan 0.000 0.483 124 A N 5.785 128.565 122.820 -0.067 0.000 2.390 124 A HA 0.606 4.926 4.320 -0.000 0.000 0.232 124 A C -0.009 177.543 177.584 -0.053 0.000 1.233 124 A CA 0.175 52.176 52.037 -0.060 0.000 0.907 124 A CB -0.050 18.896 19.000 -0.089 0.000 0.967 124 A HN 0.924 nan 8.150 nan 0.000 0.512 125 L N -3.883 117.308 121.223 -0.054 0.000 2.794 125 L HA 0.644 4.984 4.340 -0.000 0.000 0.261 125 L C -0.477 176.369 176.870 -0.040 0.000 0.989 125 L CA -1.060 53.754 54.840 -0.044 0.000 0.900 125 L CB 0.657 42.686 42.059 -0.051 0.000 1.473 125 L HN 0.075 nan 8.230 nan 0.000 0.414 126 S N 0.431 116.112 115.700 -0.032 0.000 2.601 126 S HA 0.462 4.931 4.470 -0.000 0.000 0.271 126 S C 1.009 175.591 174.600 -0.030 0.000 1.305 126 S CA -0.139 58.044 58.200 -0.028 0.000 1.022 126 S CB 1.018 64.205 63.200 -0.021 0.000 0.940 126 S HN 0.906 nan 8.310 nan 0.000 0.525 127 M N 1.445 121.028 119.600 -0.028 0.000 2.202 127 M HA -0.089 4.391 4.480 -0.000 0.000 0.262 127 M C 1.465 177.751 176.300 -0.023 0.000 1.063 127 M CA 1.911 57.195 55.300 -0.027 0.000 1.097 127 M CB -1.157 31.428 32.600 -0.024 0.000 1.382 127 M HN 0.966 nan 8.290 nan 0.000 0.413 128 D N -0.312 120.076 120.400 -0.020 0.000 2.126 128 D HA -0.262 4.378 4.640 -0.000 0.000 0.190 128 D C 1.663 177.953 176.300 -0.017 0.000 1.001 128 D CA 2.123 56.113 54.000 -0.016 0.000 0.841 128 D CB -0.314 40.477 40.800 -0.015 0.000 0.949 128 D HN 0.503 nan 8.370 nan 0.000 0.446 129 D N -1.072 119.316 120.400 -0.020 0.000 2.149 129 D HA 0.012 4.652 4.640 -0.000 0.000 0.201 129 D C 1.959 178.243 176.300 -0.026 0.000 0.972 129 D CA 1.305 55.292 54.000 -0.022 0.000 0.835 129 D CB -0.412 40.374 40.800 -0.023 0.000 0.966 129 D HN 0.300 nan 8.370 nan 0.000 0.476 130 A N -0.134 122.667 122.820 -0.031 0.000 1.933 130 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 130 A C 2.472 180.039 177.584 -0.028 0.000 1.175 130 A CA 1.420 53.435 52.037 -0.036 0.000 0.628 130 A CB -0.727 18.249 19.000 -0.041 0.000 0.814 130 A HN 0.202 nan 8.150 nan 0.000 0.444 131 V N -0.202 119.699 119.914 -0.022 0.000 2.453 131 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 131 V C 2.602 178.688 176.094 -0.013 0.000 1.048 131 V CA 2.056 64.348 62.300 -0.015 0.000 1.049 131 V CB -0.716 31.101 31.823 -0.011 0.000 0.672 131 V HN 0.677 nan 8.190 nan 0.000 0.457 132 R N -0.158 120.333 120.500 -0.015 0.000 2.152 132 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 132 R C 1.840 178.131 176.300 -0.015 0.000 1.117 132 R CA 1.296 57.389 56.100 -0.013 0.000 0.981 132 R CB -0.112 30.181 30.300 -0.013 0.000 0.870 132 R HN 0.444 nan 8.270 nan 0.000 0.451 133 L N 0.740 121.951 121.223 -0.021 0.000 2.611 133 L HA 0.080 4.420 4.340 -0.000 0.000 0.229 133 L C 0.154 177.009 176.870 -0.026 0.000 1.137 133 L CA -0.137 54.688 54.840 -0.025 0.000 0.901 133 L CB -0.137 41.902 42.059 -0.034 0.000 1.098 133 L HN 0.297 nan 8.230 nan 0.000 0.456 134 N N 0.365 119.054 118.700 -0.019 0.000 2.740 134 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 134 N C -0.237 175.260 175.510 -0.023 0.000 1.062 134 N CA 0.569 53.610 53.050 -0.015 0.000 0.704 134 N CB -0.959 37.521 38.487 -0.012 0.000 0.968 134 N HN 0.188 nan 8.380 nan 0.000 0.547 135 S N -0.645 115.038 115.700 -0.029 0.000 2.585 135 S HA 0.168 4.637 4.470 -0.000 0.000 0.273 135 S C 1.489 176.072 174.600 -0.029 0.000 1.339 135 S CA -0.248 57.928 58.200 -0.040 0.000 1.028 135 S CB 1.296 64.467 63.200 -0.048 0.000 0.906 135 S HN 0.473 nan 8.310 nan 0.000 0.528 136 C N 1.394 120.672 119.300 -0.036 0.000 2.512 136 C HA 0.581 5.041 4.460 -0.000 0.000 0.276 136 C C 1.241 176.219 174.990 -0.021 0.000 1.368 136 C CA 0.315 59.319 59.018 -0.024 0.000 1.755 136 C CB -1.391 26.332 27.740 -0.028 0.000 2.008 136 C HN 0.918 nan 8.230 nan 0.000 0.511 137 A N -0.379 122.419 122.820 -0.037 0.000 2.566 137 A HA 0.640 4.960 4.320 -0.000 0.000 0.290 137 A C -1.279 176.272 177.584 -0.055 0.000 1.071 137 A CA -0.117 51.900 52.037 -0.034 0.000 0.658 137 A CB 0.509 19.497 19.000 -0.020 0.000 1.285 137 A HN 0.619 nan 8.150 nan 0.000 0.427 138 V N -2.231 117.650 119.914 -0.055 0.000 2.680 138 V HA 0.991 5.111 4.120 -0.000 0.000 0.309 138 V C 0.019 176.065 176.094 -0.080 0.000 1.052 138 V CA -0.224 62.032 62.300 -0.074 0.000 0.908 138 V CB 1.060 32.842 31.823 -0.068 0.000 1.001 138 V HN 2.307 nan 8.190 nan 0.000 0.431 139 A N 2.725 125.482 122.820 -0.106 0.000 2.401 139 A HA 1.079 5.399 4.320 -0.000 0.000 0.310 139 A C -0.171 177.330 177.584 -0.139 0.000 1.075 139 A CA -0.197 51.773 52.037 -0.112 0.000 0.746 139 A CB 1.782 20.711 19.000 -0.118 0.000 1.277 139 A HN 2.413 nan 8.150 nan 0.000 0.425 140 A N 0.995 123.740 122.820 -0.125 0.000 2.594 140 A HA 0.745 5.065 4.320 -0.000 0.000 0.291 140 A C -1.248 176.255 177.584 -0.134 0.000 1.105 140 A CA -0.599 51.356 52.037 -0.135 0.000 0.694 140 A CB 1.266 20.204 19.000 -0.103 0.000 1.291 140 A HN 0.707 nan 8.150 nan 0.000 0.410 141 Q N 0.367 120.078 119.800 -0.148 0.000 2.241 141 Q HA 0.483 4.823 4.340 -0.000 0.000 0.254 141 Q C -0.860 174.967 176.000 -0.289 0.000 0.917 141 Q CA -0.431 55.215 55.803 -0.262 0.000 0.919 141 Q CB 2.073 30.598 28.738 -0.356 0.000 1.237 141 Q HN 0.685 nan 8.270 nan 0.000 0.434 142 V N 3.604 123.326 119.914 -0.320 0.000 2.581 142 V HA 0.403 4.523 4.120 -0.000 0.000 0.303 142 V C -1.590 174.332 176.094 -0.286 0.000 1.041 142 V CA -0.448 61.738 62.300 -0.189 0.000 0.907 142 V CB 1.076 32.852 31.823 -0.078 0.000 0.994 142 V HN 0.716 nan 8.190 nan 0.000 0.442 143 Y N 6.655 127.014 120.300 0.098 0.000 2.747 143 Y HA 0.485 5.035 4.550 -0.000 0.000 0.362 143 Y C 0.418 176.404 175.900 0.143 0.000 1.026 143 Y CA -1.034 57.148 58.100 0.136 0.000 1.135 143 Y CB 0.478 39.014 38.460 0.127 0.000 1.175 143 Y HN 0.399 nan 8.280 nan 0.000 0.643 144 I N 1.115 121.834 120.570 0.250 0.000 2.775 144 I HA 0.039 4.209 4.170 -0.000 0.000 0.290 144 I C 1.464 177.752 176.117 0.285 0.000 1.203 144 I CA 1.102 62.529 61.300 0.212 0.000 1.433 144 I CB -0.021 38.040 38.000 0.101 0.000 1.354 144 I HN 0.843 nan 8.210 nan 0.000 0.579 145 G N 4.480 113.398 108.800 0.197 0.000 2.267 145 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.257 145 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.257 145 G C 0.539 175.499 174.900 0.100 0.000 0.998 145 G CA 0.403 45.592 45.100 0.147 0.000 0.620 145 G HN 0.602 nan 8.290 nan 0.000 0.529 146 S N -0.478 115.305 115.700 0.139 0.000 2.681 146 S HA 0.460 4.930 4.470 -0.000 0.000 0.270 146 S C 1.275 175.879 174.600 0.007 0.000 1.209 146 S CA 0.368 58.612 58.200 0.073 0.000 0.988 146 S CB 1.710 64.964 63.200 0.090 0.000 1.006 146 S HN 0.482 nan 8.310 nan 0.000 0.558 147 E N -0.242 119.908 120.200 -0.083 0.000 2.110 147 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 147 E C -0.224 176.159 176.600 -0.362 0.000 0.988 147 E CA 1.391 57.636 56.400 -0.257 0.000 0.804 147 E CB -0.055 29.415 29.700 -0.384 0.000 0.745 147 E HN 0.698 nan 8.360 nan 0.000 0.458 148 Y N 0.659 120.961 120.300 0.003 0.000 2.833 148 Y HA 0.181 4.731 4.550 -0.000 0.000 0.339 148 Y C 1.285 177.250 175.900 0.108 0.000 1.032 148 Y CA -0.283 57.840 58.100 0.039 0.000 1.450 148 Y CB 0.252 38.706 38.460 -0.010 0.000 1.296 148 Y HN 0.147 nan 8.280 nan 0.000 0.535 149 E N -0.264 120.060 120.200 0.207 0.000 2.150 149 E HA -0.276 4.074 4.350 -0.000 0.000 0.193 149 E C 1.515 178.246 176.600 0.218 0.000 0.985 149 E CA 1.348 57.885 56.400 0.228 0.000 0.814 149 E CB 0.095 29.900 29.700 0.174 0.000 0.752 149 E HN 0.703 nan 8.360 nan 0.000 0.466 150 H N 0.455 119.592 119.070 0.112 0.000 2.299 150 H HA -0.117 4.439 4.556 0.000 0.000 0.302 150 H C 2.163 177.552 175.328 0.102 0.000 1.078 150 H CA 2.307 58.408 56.048 0.088 0.000 1.323 150 H CB -0.134 29.668 29.762 0.067 0.000 1.381 150 H HN 0.075 nan 8.280 nan 0.000 0.498 151 Q N 0.550 120.432 119.800 0.137 0.000 2.096 151 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 151 Q C 2.585 178.607 176.000 0.035 0.000 0.982 151 Q CA 2.128 57.964 55.803 0.054 0.000 0.850 151 Q CB -0.656 28.172 28.738 0.150 0.000 0.901 151 Q HN 0.627 nan 8.270 nan 0.000 0.422 152 S N -0.715 115.060 115.700 0.126 0.000 2.370 152 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 152 S C 2.005 176.623 174.600 0.030 0.000 1.033 152 S CA 1.466 59.745 58.200 0.131 0.000 1.011 152 S CB -0.651 62.714 63.200 0.275 0.000 0.852 152 S HN 0.449 nan 8.310 nan 0.000 0.457 153 I N 1.610 122.178 120.570 -0.002 0.000 2.286 153 I HA -0.086 4.084 4.170 -0.000 0.000 0.245 153 I C 2.767 178.836 176.117 -0.079 0.000 1.104 153 I CA 1.124 62.400 61.300 -0.040 0.000 1.397 153 I CB -0.282 37.698 38.000 -0.034 0.000 1.072 153 I HN 0.221 nan 8.210 nan 0.000 0.417 154 K N 0.753 121.067 120.400 -0.142 0.000 2.113 154 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 154 K C 1.882 178.436 176.600 -0.077 0.000 1.047 154 K CA 1.553 57.756 56.287 -0.140 0.000 0.928 154 K CB -0.259 32.124 32.500 -0.196 0.000 0.716 154 K HN 0.309 nan 8.250 nan 0.000 0.446 155 N N 0.940 119.607 118.700 -0.055 0.000 2.120 155 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 155 N C 1.697 177.179 175.510 -0.046 0.000 1.024 155 N CA 0.999 54.024 53.050 -0.041 0.000 0.852 155 N CB -0.191 38.281 38.487 -0.026 0.000 1.003 155 N HN 0.102 nan 8.380 nan 0.000 0.424 156 I N 1.203 121.745 120.570 -0.047 0.000 2.252 156 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 156 I C 2.225 178.315 176.117 -0.044 0.000 1.102 156 I CA 0.660 61.932 61.300 -0.047 0.000 1.385 156 I CB -0.886 37.087 38.000 -0.046 0.000 1.064 156 I HN 0.080 nan 8.210 nan 0.000 0.414 157 I N 0.575 121.118 120.570 -0.045 0.000 2.163 157 I HA -0.374 3.796 4.170 -0.000 0.000 0.243 157 I C 2.758 178.854 176.117 -0.036 0.000 1.085 157 I CA 1.608 62.884 61.300 -0.040 0.000 1.347 157 I CB -0.296 37.678 38.000 -0.045 0.000 1.044 157 I HN 0.348 nan 8.210 nan 0.000 0.408 158 Q N 1.086 120.863 119.800 -0.039 0.000 2.124 158 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 158 Q C 2.270 178.250 176.000 -0.032 0.000 0.977 158 Q CA 1.581 57.364 55.803 -0.033 0.000 0.850 158 Q CB -0.132 28.586 28.738 -0.033 0.000 0.901 158 Q HN 0.523 nan 8.270 nan 0.000 0.429 159 L N 0.062 121.262 121.223 -0.037 0.000 2.093 159 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 159 L C 2.374 179.224 176.870 -0.033 0.000 1.085 159 L CA 0.595 55.412 54.840 -0.038 0.000 0.755 159 L CB -0.195 41.836 42.059 -0.047 0.000 0.904 159 L HN 0.175 nan 8.230 nan 0.000 0.435 160 V N -0.587 119.307 119.914 -0.032 0.000 2.358 160 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 160 V C 2.052 178.131 176.094 -0.024 0.000 1.047 160 V CA 1.644 63.928 62.300 -0.028 0.000 1.035 160 V CB -0.450 31.356 31.823 -0.028 0.000 0.658 160 V HN 0.390 nan 8.190 nan 0.000 0.452 161 D N 0.516 120.901 120.400 -0.023 0.000 2.117 161 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 161 D C 2.197 178.487 176.300 -0.018 0.000 0.987 161 D CA 1.700 55.688 54.000 -0.019 0.000 0.829 161 D CB -0.194 40.595 40.800 -0.019 0.000 0.961 161 D HN 0.440 nan 8.370 nan 0.000 0.460 162 A N 0.342 123.150 122.820 -0.020 0.000 1.897 162 A HA 0.073 4.393 4.320 -0.000 0.000 0.215 162 A C 2.341 179.914 177.584 -0.018 0.000 1.181 162 A CA 1.784 53.810 52.037 -0.019 0.000 0.620 162 A CB -0.857 18.130 19.000 -0.022 0.000 0.821 162 A HN 0.292 nan 8.150 nan 0.000 0.443 163 G N -0.974 107.814 108.800 -0.021 0.000 2.422 163 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 163 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 163 G C 1.442 176.333 174.900 -0.015 0.000 1.140 163 G CA 1.127 46.215 45.100 -0.019 0.000 0.775 163 G HN 0.309 nan 8.290 nan 0.000 0.545 164 M N 0.610 120.200 119.600 -0.016 0.000 2.229 164 M HA 0.051 4.531 4.480 -0.000 0.000 0.264 164 M C 2.274 178.568 176.300 -0.010 0.000 1.063 164 M CA 0.929 56.221 55.300 -0.014 0.000 1.114 164 M CB -0.713 31.878 32.600 -0.015 0.000 1.387 164 M HN 0.217 nan 8.290 nan 0.000 0.420 165 K N -0.983 119.411 120.400 -0.010 0.000 2.283 165 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 165 K C 1.673 178.270 176.600 -0.005 0.000 1.048 165 K CA 0.819 57.101 56.287 -0.008 0.000 0.948 165 K CB 0.249 32.744 32.500 -0.009 0.000 0.742 165 K HN 0.152 nan 8.250 nan 0.000 0.458 166 V N -0.717 119.194 119.914 -0.005 0.000 3.398 166 V HA 0.165 4.285 4.120 -0.000 0.000 0.298 166 V C 0.450 176.547 176.094 0.005 0.000 1.496 166 V CA 0.683 62.983 62.300 -0.001 0.000 1.044 166 V CB 1.031 32.850 31.823 -0.005 0.000 0.880 166 V HN 0.501 nan 8.190 nan 0.000 0.443 167 G N 1.277 110.077 108.800 0.002 0.000 2.132 167 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.234 167 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.234 167 G C -0.100 174.798 174.900 -0.003 0.000 0.989 167 G CA 0.449 45.552 45.100 0.005 0.000 0.676 167 G HN 0.427 nan 8.290 nan 0.000 0.522 168 M N 1.512 121.107 119.600 -0.008 0.000 2.080 168 M HA 0.601 5.081 4.480 -0.000 0.000 0.350 168 M C -2.340 173.951 176.300 -0.015 0.000 1.173 168 M CA -2.833 52.459 55.300 -0.012 0.000 1.052 168 M CB 1.186 33.776 32.600 -0.017 0.000 1.577 168 M HN -0.055 nan 8.290 nan 0.000 0.455 169 P HA 0.275 nan 4.420 nan 0.000 0.274 169 P C -1.089 176.203 177.300 -0.013 0.000 1.231 169 P CA -0.291 62.805 63.100 -0.007 0.000 0.790 169 P CB 0.668 32.377 31.700 0.015 0.000 0.951 170 T N 2.711 117.255 114.554 -0.016 0.000 2.807 170 T HA 0.507 4.857 4.350 -0.000 0.000 0.279 170 T C -0.263 174.424 174.700 -0.023 0.000 0.993 170 T CA -0.394 61.689 62.100 -0.027 0.000 0.970 170 T CB 0.528 69.375 68.868 -0.034 0.000 0.950 170 T HN 0.309 nan 8.240 nan 0.000 0.441 171 M N 3.226 122.806 119.600 -0.033 0.000 2.149 171 M HA 0.637 5.117 4.480 -0.000 0.000 0.342 171 M C -0.634 175.633 176.300 -0.055 0.000 1.068 171 M CA -0.828 54.453 55.300 -0.032 0.000 0.991 171 M CB 0.782 33.363 32.600 -0.032 0.000 1.596 171 M HN 0.710 nan 8.290 nan 0.000 0.439 172 A N 5.229 128.018 122.820 -0.053 0.000 2.274 172 A HA 0.655 4.975 4.320 -0.000 0.000 0.309 172 A C -0.860 176.676 177.584 -0.080 0.000 1.226 172 A CA -0.596 51.399 52.037 -0.070 0.000 0.853 172 A CB 0.574 19.538 19.000 -0.061 0.000 1.146 172 A HN 0.645 nan 8.150 nan 0.000 0.518 173 V N 2.521 122.372 119.914 -0.106 0.000 2.435 173 V HA 0.486 4.606 4.120 -0.000 0.000 0.290 173 V C 0.632 176.648 176.094 -0.131 0.000 1.030 173 V CA -0.339 61.889 62.300 -0.119 0.000 0.881 173 V CB 1.570 33.321 31.823 -0.119 0.000 0.983 173 V HN 0.971 nan 8.190 nan 0.000 0.445 174 T N 1.420 115.928 114.554 -0.076 0.000 2.723 174 T HA 0.590 4.940 4.350 -0.000 0.000 0.297 174 T C 0.359 175.124 174.700 0.109 0.000 0.925 174 T CA -0.239 61.874 62.100 0.022 0.000 1.030 174 T CB 0.778 69.753 68.868 0.178 0.000 0.905 174 T HN 0.943 nan 8.240 nan 0.000 0.502 175 G N 2.275 111.038 108.800 -0.061 0.000 2.389 175 G HA2 0.611 4.571 3.960 -0.000 0.000 0.317 175 G HA3 0.611 4.571 3.960 -0.000 0.000 0.317 175 G C -0.683 174.427 174.900 0.350 0.000 1.137 175 G CA -0.744 44.407 45.100 0.085 0.000 0.870 175 G HN 0.811 nan 8.290 nan 0.000 0.496 183 D N -1.286 119.073 120.400 -0.068 0.000 2.506 183 D HA 0.018 4.658 4.640 -0.000 0.000 0.254 183 D C 0.750 177.153 176.300 0.171 0.000 1.089 183 D CA -0.623 53.432 54.000 0.092 0.000 1.050 183 D CB 0.689 41.519 40.800 0.050 0.000 1.221 183 D HN -0.088 nan 8.370 nan 0.000 0.589 184 Q N 0.410 120.324 119.800 0.190 0.000 2.030 184 Q HA -0.267 4.073 4.340 -0.000 0.000 0.204 184 Q C 2.049 178.131 176.000 0.135 0.000 0.986 184 Q CA 2.100 58.026 55.803 0.205 0.000 0.843 184 Q CB -0.207 28.606 28.738 0.125 0.000 0.904 184 Q HN 0.698 nan 8.270 nan 0.000 0.420 185 R N -0.794 119.756 120.500 0.084 0.000 2.103 185 R HA -0.232 4.108 4.340 -0.000 0.000 0.242 185 R C 2.275 178.595 176.300 0.034 0.000 1.142 185 R CA 1.800 57.929 56.100 0.049 0.000 0.960 185 R CB -1.183 29.142 30.300 0.043 0.000 0.858 185 R HN 0.391 nan 8.270 nan 0.000 0.439 186 Y N 0.985 121.230 120.300 -0.091 0.000 2.089 186 Y HA -0.184 4.366 4.550 -0.000 0.000 0.282 186 Y C 1.776 177.586 175.900 -0.149 0.000 1.139 186 Y CA 1.773 59.765 58.100 -0.180 0.000 1.123 186 Y CB -0.508 37.740 38.460 -0.352 0.000 0.980 186 Y HN -0.006 nan 8.280 nan 0.000 0.493 187 F N -0.081 119.838 119.950 -0.050 0.000 2.269 187 F HA -0.167 4.360 4.527 0.000 0.000 0.301 187 F C 2.684 178.379 175.800 -0.175 0.000 1.082 187 F CA 1.475 59.392 58.000 -0.139 0.000 1.360 187 F CB -1.077 37.980 39.000 0.097 0.000 1.041 187 F HN 0.015 nan 8.300 nan 0.000 0.512 188 S N 0.354 116.072 115.700 0.031 0.000 2.348 188 S HA -0.192 4.277 4.470 -0.000 0.000 0.221 188 S C 2.109 176.658 174.600 -0.084 0.000 1.033 188 S CA 1.237 59.421 58.200 -0.027 0.000 1.010 188 S CB -0.667 62.521 63.200 -0.020 0.000 0.891 188 S HN 0.326 nan 8.310 nan 0.000 0.442 189 L N 1.668 122.808 121.223 -0.138 0.000 1.971 189 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 189 L C 2.375 179.139 176.870 -0.177 0.000 1.072 189 L CA 2.186 56.935 54.840 -0.151 0.000 0.758 189 L CB -0.863 41.094 42.059 -0.171 0.000 0.889 189 L HN 0.270 nan 8.230 nan 0.000 0.433 190 A N -1.159 121.477 122.820 -0.308 0.000 1.877 190 A HA -0.229 4.091 4.320 -0.000 0.000 0.216 190 A C 2.339 179.864 177.584 -0.098 0.000 1.186 190 A CA 2.564 54.466 52.037 -0.225 0.000 0.620 190 A CB -1.453 17.357 19.000 -0.317 0.000 0.822 190 A HN 0.652 nan 8.150 nan 0.000 0.443 191 T N -1.728 112.788 114.554 -0.063 0.000 2.746 191 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 191 T C 1.961 176.627 174.700 -0.056 0.000 1.039 191 T CA 1.533 63.607 62.100 -0.044 0.000 1.142 191 T CB -0.272 68.572 68.868 -0.039 0.000 0.866 191 T HN 0.407 nan 8.240 nan 0.000 0.444 192 R N 1.434 121.896 120.500 -0.062 0.000 2.075 192 R HA 0.195 4.535 4.340 -0.000 0.000 0.232 192 R C 2.361 178.632 176.300 -0.048 0.000 1.126 192 R CA 1.120 57.187 56.100 -0.056 0.000 0.963 192 R CB -0.951 29.316 30.300 -0.055 0.000 0.858 192 R HN 0.538 nan 8.270 nan 0.000 0.435 193 I N 0.444 120.984 120.570 -0.050 0.000 2.163 193 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 193 I C 2.313 178.408 176.117 -0.036 0.000 1.085 193 I CA 1.476 62.754 61.300 -0.038 0.000 1.347 193 I CB -0.662 37.317 38.000 -0.035 0.000 1.044 193 I HN 0.319 nan 8.210 nan 0.000 0.408 194 A N 0.938 123.733 122.820 -0.041 0.000 1.883 194 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 194 A C 2.561 180.122 177.584 -0.039 0.000 1.186 194 A CA 2.081 54.094 52.037 -0.040 0.000 0.624 194 A CB -0.853 18.120 19.000 -0.045 0.000 0.822 194 A HN 0.459 nan 8.150 nan 0.000 0.444 195 A N -0.574 122.221 122.820 -0.042 0.000 1.933 195 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 195 A C 1.981 179.543 177.584 -0.037 0.000 1.175 195 A CA 2.028 54.040 52.037 -0.042 0.000 0.628 195 A CB -0.468 18.503 19.000 -0.049 0.000 0.814 195 A HN 0.610 nan 8.150 nan 0.000 0.444 196 E N -1.149 119.030 120.200 -0.035 0.000 2.106 196 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 196 E C 1.922 178.506 176.600 -0.026 0.000 0.984 196 E CA 1.247 57.629 56.400 -0.030 0.000 0.806 196 E CB -0.181 29.502 29.700 -0.028 0.000 0.750 196 E HN 0.363 nan 8.360 nan 0.000 0.458 197 M N -1.100 118.484 119.600 -0.027 0.000 2.202 197 M HA 0.027 4.507 4.480 -0.000 0.000 0.262 197 M C 1.694 177.978 176.300 -0.026 0.000 1.063 197 M CA 1.852 57.138 55.300 -0.025 0.000 1.097 197 M CB -0.401 32.182 32.600 -0.028 0.000 1.382 197 M HN 0.386 nan 8.290 nan 0.000 0.413 198 G N -2.152 106.630 108.800 -0.029 0.000 2.870 198 G HA2 0.099 4.059 3.960 -0.000 0.000 0.216 198 G HA3 0.099 4.059 3.960 -0.000 0.000 0.216 198 G C 0.191 175.074 174.900 -0.030 0.000 0.973 198 G CA -0.100 44.983 45.100 -0.028 0.000 0.807 198 G HN 0.731 nan 8.290 nan 0.000 0.573 199 A N 0.321 123.122 122.820 -0.032 0.000 2.511 199 A HA 0.577 4.897 4.320 -0.000 0.000 0.242 199 A C 1.233 178.800 177.584 -0.029 0.000 1.069 199 A CA 0.939 52.958 52.037 -0.031 0.000 0.763 199 A CB 0.468 19.447 19.000 -0.035 0.000 1.001 199 A HN 0.305 nan 8.150 nan 0.000 0.498 200 Q N 0.890 120.677 119.800 -0.021 0.000 2.269 200 Q HA 0.221 4.561 4.340 -0.000 0.000 0.201 200 Q C -0.181 175.812 176.000 -0.012 0.000 0.946 200 Q CA 1.123 56.915 55.803 -0.019 0.000 0.877 200 Q CB 0.081 28.814 28.738 -0.008 0.000 0.963 200 Q HN 0.787 nan 8.270 nan 0.000 0.472 201 I N 0.580 121.158 120.570 0.013 0.000 2.498 201 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 201 I C -0.891 175.234 176.117 0.013 0.000 1.032 201 I CA -1.001 60.327 61.300 0.047 0.000 1.073 201 I CB 1.983 40.063 38.000 0.133 0.000 1.251 201 I HN -0.101 nan 8.210 nan 0.000 0.426 202 I N 4.972 125.546 120.570 0.007 0.000 2.404 202 I HA 0.404 4.574 4.170 -0.000 0.000 0.293 202 I C -0.197 175.910 176.117 -0.016 0.000 0.992 202 I CA -0.638 60.650 61.300 -0.020 0.000 1.149 202 I CB 1.680 39.658 38.000 -0.037 0.000 1.315 202 I HN 0.598 nan 8.210 nan 0.000 0.446 203 K N 3.773 124.143 120.400 -0.050 0.000 2.345 203 K HA 0.679 4.999 4.320 -0.000 0.000 0.255 203 K C -0.745 175.760 176.600 -0.159 0.000 0.934 203 K CA -0.207 56.032 56.287 -0.080 0.000 0.801 203 K CB 1.934 34.382 32.500 -0.088 0.000 1.137 203 K HN 0.776 nan 8.250 nan 0.000 0.424 204 T N 1.768 116.197 114.554 -0.207 0.000 2.671 204 T HA 0.399 4.749 4.350 -0.000 0.000 0.300 204 T C -1.754 172.683 174.700 -0.440 0.000 1.238 204 T CA -0.532 61.364 62.100 -0.340 0.000 1.020 204 T CB 0.304 69.054 68.868 -0.196 0.000 1.503 204 T HN 0.362 nan 8.240 nan 0.000 0.497 205 Y N 0.664 120.761 120.300 -0.338 0.000 2.419 205 Y HA 0.574 5.124 4.550 -0.000 0.000 0.328 205 Y C -0.052 175.723 175.900 -0.207 0.000 1.162 205 Y CA -0.782 57.161 58.100 -0.261 0.000 1.174 205 Y CB 0.740 39.022 38.460 -0.298 0.000 1.228 205 Y HN 0.631 nan 8.280 nan 0.000 0.473 206 Y N 1.164 121.440 120.300 -0.039 0.000 2.326 206 Y HA 0.512 5.062 4.550 -0.000 0.000 0.333 206 Y C -0.839 175.020 175.900 -0.069 0.000 1.240 206 Y CA -0.354 57.581 58.100 -0.275 0.000 1.365 206 Y CB 0.721 38.947 38.460 -0.390 0.000 1.289 206 Y HN 0.360 nan 8.280 nan 0.000 0.548 207 V N 6.258 125.571 119.914 -1.003 0.000 2.638 207 V HA 0.135 4.255 4.120 -0.000 0.000 0.306 207 V C 0.244 175.977 176.094 -0.603 0.000 1.052 207 V CA -0.597 61.460 62.300 -0.404 0.000 0.885 207 V CB 1.856 33.695 31.823 0.027 0.000 0.999 207 V HN 0.960 nan 8.190 nan 0.000 0.424 208 E N 2.548 122.692 120.200 -0.093 0.000 2.150 208 E HA -0.049 4.301 4.350 -0.000 0.000 0.193 208 E C 0.821 177.454 176.600 0.054 0.000 0.985 208 E CA 0.908 57.362 56.400 0.090 0.000 0.814 208 E CB 0.313 30.105 29.700 0.154 0.000 0.752 208 E HN 0.405 nan 8.360 nan 0.000 0.466 209 K N -0.787 119.633 120.400 0.032 0.000 2.413 209 K HA 0.302 4.621 4.320 -0.000 0.000 0.257 209 K C -0.391 176.242 176.600 0.056 0.000 0.946 209 K CA 0.279 56.598 56.287 0.054 0.000 0.823 209 K CB 1.419 33.955 32.500 0.059 0.000 1.109 209 K HN 0.185 nan 8.250 nan 0.000 0.427 210 G N 4.125 112.965 108.800 0.067 0.000 2.131 210 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.223 210 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.223 210 G C 0.285 175.230 174.900 0.076 0.000 0.990 210 G CA 0.167 45.307 45.100 0.066 0.000 0.671 210 G HN 0.692 nan 8.290 nan 0.000 0.521 211 F N 1.426 121.312 119.950 -0.107 0.000 2.202 211 F HA -0.009 4.518 4.527 -0.000 0.000 0.301 211 F C 2.375 178.146 175.800 -0.049 0.000 1.082 211 F CA 2.320 60.237 58.000 -0.138 0.000 1.313 211 F CB 0.073 38.904 39.000 -0.281 0.000 1.024 211 F HN 0.429 nan 8.300 nan 0.000 0.495 212 E N -0.056 120.160 120.200 0.027 0.000 2.085 212 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 212 E C 2.278 178.804 176.600 -0.122 0.000 0.994 212 E CA 1.449 57.821 56.400 -0.048 0.000 0.801 212 E CB -0.328 29.388 29.700 0.026 0.000 0.743 212 E HN 0.467 nan 8.360 nan 0.000 0.453 213 R N 0.478 120.928 120.500 -0.083 0.000 2.096 213 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 213 R C 2.462 178.684 176.300 -0.129 0.000 1.127 213 R CA 0.901 56.955 56.100 -0.077 0.000 0.968 213 R CB -0.203 30.077 30.300 -0.033 0.000 0.861 213 R HN 0.197 nan 8.270 nan 0.000 0.440 214 I N -0.175 120.274 120.570 -0.202 0.000 2.202 214 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 214 I C 2.145 178.074 176.117 -0.312 0.000 1.091 214 I CA 1.185 62.337 61.300 -0.247 0.000 1.368 214 I CB -0.326 37.483 38.000 -0.318 0.000 1.058 214 I HN 0.002 nan 8.210 nan 0.000 0.410 215 V N 1.197 120.834 119.914 -0.462 0.000 2.295 215 V HA -0.313 3.807 4.120 -0.000 0.000 0.246 215 V C 2.743 178.719 176.094 -0.196 0.000 1.049 215 V CA 2.151 64.242 62.300 -0.348 0.000 1.024 215 V CB -0.915 30.702 31.823 -0.344 0.000 0.648 215 V HN 0.505 nan 8.190 nan 0.000 0.447 216 A N 0.190 122.913 122.820 -0.161 0.000 1.933 216 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 216 A C 2.310 179.838 177.584 -0.092 0.000 1.175 216 A CA 1.888 53.862 52.037 -0.105 0.000 0.628 216 A CB -1.038 17.915 19.000 -0.079 0.000 0.814 216 A HN 0.572 nan 8.150 nan 0.000 0.444 217 G N -1.934 106.807 108.800 -0.098 0.000 2.650 217 G HA2 0.083 4.043 3.960 -0.000 0.000 0.214 217 G HA3 0.083 4.043 3.960 -0.000 0.000 0.214 217 G C 0.569 175.420 174.900 -0.082 0.000 1.136 217 G CA 0.790 45.843 45.100 -0.079 0.000 0.789 217 G HN 0.502 nan 8.290 nan 0.000 0.536 218 C N 1.884 121.124 119.300 -0.101 0.000 2.307 218 C HA 0.557 5.017 4.460 -0.000 0.000 0.340 218 C C -1.043 173.894 174.990 -0.088 0.000 1.275 218 C CA -1.886 57.076 59.018 -0.094 0.000 1.811 218 C CB 1.610 29.284 27.740 -0.110 0.000 2.372 218 C HN 0.228 nan 8.230 nan 0.000 0.531 219 P HA 0.074 nan 4.420 nan 0.000 0.255 219 P C -0.084 177.167 177.300 -0.081 0.000 1.248 219 P CA 0.694 63.751 63.100 -0.071 0.000 0.807 219 P CB -0.089 31.577 31.700 -0.057 0.000 1.150 220 V N -5.460 114.400 119.914 -0.090 0.000 3.141 220 V HA 0.704 4.824 4.120 -0.000 0.000 0.312 220 V C -3.150 172.868 176.094 -0.126 0.000 1.157 220 V CA -3.389 58.847 62.300 -0.106 0.000 1.041 220 V CB 1.150 32.924 31.823 -0.082 0.000 1.071 220 V HN -0.374 nan 8.190 nan 0.000 0.441 221 P HA 0.353 nan 4.420 nan 0.000 0.266 221 P C -0.726 176.544 177.300 -0.050 0.000 1.195 221 P CA 0.462 63.441 63.100 -0.202 0.000 0.768 221 P CB 0.307 31.699 31.700 -0.512 0.000 0.838 222 I N 2.662 123.228 120.570 -0.006 0.000 2.441 222 I HA 0.320 4.490 4.170 -0.000 0.000 0.295 222 I C -0.443 175.750 176.117 0.126 0.000 0.994 222 I CA -0.822 60.502 61.300 0.040 0.000 1.144 222 I CB 1.851 39.846 38.000 -0.009 0.000 1.314 222 I HN -0.026 nan 8.210 nan 0.000 0.445 223 V N 6.846 126.827 119.914 0.112 0.000 2.680 223 V HA 0.494 4.613 4.120 -0.000 0.000 0.309 223 V C -0.292 175.836 176.094 0.058 0.000 1.052 223 V CA -0.665 61.696 62.300 0.102 0.000 0.908 223 V CB 2.199 34.063 31.823 0.069 0.000 1.001 223 V HN 0.547 nan 8.190 nan 0.000 0.431 224 I N 1.949 122.557 120.570 0.064 0.000 2.412 224 I HA 0.937 5.107 4.170 -0.000 0.000 0.296 224 I C 0.198 176.309 176.117 -0.009 0.000 0.987 224 I CA -0.470 60.847 61.300 0.028 0.000 1.180 224 I CB 1.739 39.784 38.000 0.075 0.000 1.340 224 I HN 0.601 nan 8.210 nan 0.000 0.455 225 A N 4.085 126.848 122.820 -0.094 0.000 2.340 225 A HA 0.605 4.925 4.320 -0.000 0.000 0.268 225 A C 1.201 178.879 177.584 0.158 0.000 1.100 225 A CA 0.046 52.076 52.037 -0.012 0.000 0.803 225 A CB 0.715 19.606 19.000 -0.182 0.000 1.043 225 A HN 1.061 nan 8.150 nan 0.000 0.488 226 G N 0.633 109.542 108.800 0.183 0.000 2.403 226 G HA2 0.413 4.373 3.960 -0.000 0.000 0.216 226 G HA3 0.413 4.373 3.960 -0.000 0.000 0.216 226 G C 1.159 176.177 174.900 0.198 0.000 1.154 226 G CA 0.977 46.169 45.100 0.153 0.000 0.784 226 G HN 2.301 nan 8.290 nan 0.000 0.538 227 G N 0.181 109.153 108.800 0.288 0.000 2.593 227 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.237 227 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.237 227 G C 0.141 175.098 174.900 0.095 0.000 1.312 227 G CA 0.088 45.314 45.100 0.210 0.000 0.896 227 G HN 1.108 nan 8.290 nan 0.000 0.574 228 K N 0.244 120.668 120.400 0.040 0.000 2.469 228 K HA 0.434 4.754 4.320 -0.000 0.000 0.274 228 K C 0.500 177.084 176.600 -0.027 0.000 0.983 228 K CA 0.351 56.639 56.287 0.002 0.000 0.974 228 K CB 0.567 33.064 32.500 -0.004 0.000 0.913 228 K HN 0.685 nan 8.250 nan 0.000 0.493 229 K N 2.494 122.855 120.400 -0.064 0.000 2.489 229 K HA 0.046 4.366 4.320 -0.000 0.000 0.278 229 K C -0.945 175.620 176.600 -0.058 0.000 1.000 229 K CA 0.328 56.561 56.287 -0.091 0.000 1.012 229 K CB 0.207 32.637 32.500 -0.116 0.000 0.903 229 K HN 0.595 nan 8.250 nan 0.000 0.485 230 L N 5.543 126.729 121.223 -0.061 0.000 2.309 230 L HA 0.580 4.920 4.340 -0.000 0.000 0.261 230 L C -2.128 174.713 176.870 -0.048 0.000 1.021 230 L CA -2.765 52.050 54.840 -0.042 0.000 0.823 230 L CB 2.033 44.071 42.059 -0.035 0.000 1.366 230 L HN 0.682 nan 8.230 nan 0.000 0.423 231 P HA 0.035 nan 4.420 nan 0.000 0.265 231 P C -0.319 176.960 177.300 -0.036 0.000 1.193 231 P CA 0.014 63.110 63.100 -0.008 0.000 0.765 231 P CB 0.973 32.689 31.700 0.026 0.000 0.823 232 E N 2.372 122.517 120.200 -0.092 0.000 2.070 232 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 232 E C 2.088 178.624 176.600 -0.107 0.000 1.004 232 E CA 1.339 57.588 56.400 -0.252 0.000 0.805 232 E CB -0.477 28.802 29.700 -0.701 0.000 0.744 232 E HN 0.394 nan 8.360 nan 0.000 0.451 233 R N 0.974 121.551 120.500 0.128 0.000 2.119 233 R HA -0.234 4.106 4.340 -0.000 0.000 0.246 233 R C 1.849 178.192 176.300 0.072 0.000 1.146 233 R CA 1.953 58.215 56.100 0.270 0.000 0.962 233 R CB -0.209 30.246 30.300 0.258 0.000 0.863 233 R HN 0.358 nan 8.270 nan 0.000 0.442 234 E N -0.612 119.603 120.200 0.024 0.000 2.107 234 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 234 E C 1.958 178.537 176.600 -0.035 0.000 0.982 234 E CA 0.968 57.363 56.400 -0.009 0.000 0.809 234 E CB -0.072 29.622 29.700 -0.009 0.000 0.756 234 E HN 0.436 nan 8.360 nan 0.000 0.459 235 A N 1.389 124.177 122.820 -0.054 0.000 1.873 235 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 235 A C 2.209 179.753 177.584 -0.067 0.000 1.186 235 A CA 0.967 52.960 52.037 -0.073 0.000 0.616 235 A CB -0.659 18.281 19.000 -0.099 0.000 0.823 235 A HN 0.116 nan 8.150 nan 0.000 0.442 236 L N -0.747 120.441 121.223 -0.058 0.000 2.042 236 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 236 L C 2.746 179.636 176.870 0.033 0.000 1.076 236 L CA 1.548 56.380 54.840 -0.013 0.000 0.749 236 L CB -0.566 41.494 42.059 0.001 0.000 0.893 236 L HN 0.426 nan 8.230 nan 0.000 0.432 237 E N 0.296 120.501 120.200 0.008 0.000 2.077 237 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 237 E C 2.165 178.757 176.600 -0.014 0.000 0.989 237 E CA 1.742 58.150 56.400 0.014 0.000 0.800 237 E CB -0.146 29.537 29.700 -0.028 0.000 0.746 237 E HN 0.485 nan 8.360 nan 0.000 0.452 238 M N -0.009 119.518 119.600 -0.123 0.000 2.080 238 M HA -0.220 4.259 4.480 -0.000 0.000 0.260 238 M C 2.504 178.612 176.300 -0.321 0.000 1.068 238 M CA 1.853 56.955 55.300 -0.329 0.000 1.109 238 M CB -0.427 32.010 32.600 -0.273 0.000 1.342 238 M HN 0.131 nan 8.290 nan 0.000 0.405 239 C N -0.016 119.202 119.300 -0.136 0.000 2.388 239 C HA -0.232 4.228 4.460 -0.000 0.000 0.277 239 C C 2.318 177.286 174.990 -0.036 0.000 1.210 239 C CA 1.430 60.401 59.018 -0.078 0.000 1.743 239 C CB -1.654 26.081 27.740 -0.008 0.000 2.047 239 C HN 0.930 nan 8.230 nan 0.000 0.458 240 W N 1.001 122.234 121.300 -0.113 0.000 2.321 240 W HA -0.206 4.454 4.660 -0.000 0.000 0.306 240 W C 2.546 179.020 176.519 -0.074 0.000 1.217 240 W CA 1.724 59.030 57.345 -0.065 0.000 1.257 240 W CB -0.305 29.129 29.460 -0.043 0.000 1.145 240 W HN 0.354 nan 8.180 nan 0.000 0.509 241 Q N 0.006 119.892 119.800 0.144 0.000 2.046 241 Q HA -0.148 4.192 4.340 -0.000 0.000 0.200 241 Q C 2.421 178.352 176.000 -0.115 0.000 0.975 241 Q CA 1.846 57.669 55.803 0.033 0.000 0.836 241 Q CB -1.380 27.305 28.738 -0.090 0.000 0.896 241 Q HN 0.420 nan 8.270 nan 0.000 0.428 242 A N 1.526 124.182 122.820 -0.275 0.000 1.873 242 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 242 A C 2.093 179.696 177.584 0.032 0.000 1.193 242 A CA 1.501 53.465 52.037 -0.121 0.000 0.629 242 A CB -0.622 18.263 19.000 -0.192 0.000 0.826 242 A HN 0.263 nan 8.150 nan 0.000 0.447 243 I N 0.355 120.860 120.570 -0.109 0.000 2.127 243 I HA -0.227 3.943 4.170 -0.000 0.000 0.241 243 I C 2.200 178.188 176.117 -0.214 0.000 1.075 243 I CA 2.202 63.418 61.300 -0.140 0.000 1.334 243 I CB -1.652 36.220 38.000 -0.213 0.000 1.040 243 I HN 0.443 nan 8.210 nan 0.000 0.405 244 D N 0.686 120.818 120.400 -0.447 0.000 2.182 244 D HA -0.229 4.411 4.640 -0.000 0.000 0.201 244 D C 1.864 178.068 176.300 -0.159 0.000 0.986 244 D CA 1.261 54.963 54.000 -0.498 0.000 0.847 244 D CB 0.027 40.261 40.800 -0.944 0.000 0.942 244 D HN 0.414 nan 8.370 nan 0.000 0.467 245 Q N -1.462 118.340 119.800 0.003 0.000 2.246 245 Q HA 0.310 4.650 4.340 -0.000 0.000 0.202 245 Q C 0.875 176.966 176.000 0.151 0.000 0.883 245 Q CA 0.353 56.251 55.803 0.158 0.000 0.952 245 Q CB 0.927 29.899 28.738 0.390 0.000 1.078 245 Q HN 0.368 nan 8.270 nan 0.000 0.493 246 G N 0.249 109.094 108.800 0.075 0.000 2.163 246 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.213 246 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.213 246 G C 0.254 175.186 174.900 0.053 0.000 0.991 246 G CA -0.196 44.919 45.100 0.024 0.000 0.653 246 G HN 0.494 nan 8.290 nan 0.000 0.518 247 A N 0.202 123.125 122.820 0.172 0.000 2.466 247 A HA 0.678 4.998 4.320 -0.000 0.000 0.238 247 A C 1.451 179.091 177.584 0.095 0.000 1.074 247 A CA 1.225 53.373 52.037 0.186 0.000 0.774 247 A CB 0.453 19.632 19.000 0.298 0.000 1.015 247 A HN 0.982 nan 8.150 nan 0.000 0.498 248 S N 0.019 115.789 115.700 0.116 0.000 2.535 248 S HA 0.438 4.908 4.470 -0.000 0.000 0.214 248 S C 0.721 175.466 174.600 0.242 0.000 0.980 248 S CA 0.435 58.727 58.200 0.153 0.000 0.907 248 S CB 0.174 63.452 63.200 0.129 0.000 0.790 248 S HN 1.464 nan 8.310 nan 0.000 0.510 249 G N 0.818 109.724 108.800 0.176 0.000 2.523 249 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 249 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 249 G C -1.652 173.292 174.900 0.074 0.000 1.450 249 G CA -0.285 44.877 45.100 0.103 0.000 0.790 249 G HN 0.516 nan 8.290 nan 0.000 0.496 250 V N -1.797 118.144 119.914 0.044 0.000 2.789 250 V HA 0.853 4.973 4.120 -0.000 0.000 0.311 250 V C -1.675 174.440 176.094 0.035 0.000 1.073 250 V CA -0.952 61.369 62.300 0.036 0.000 0.921 250 V CB 2.153 33.990 31.823 0.023 0.000 1.009 250 V HN 0.828 nan 8.190 nan 0.000 0.426 251 D N 5.151 125.577 120.400 0.044 0.000 2.453 251 D HA 0.451 5.091 4.640 -0.000 0.000 0.238 251 D C -0.480 175.884 176.300 0.107 0.000 1.088 251 D CA -0.478 53.567 54.000 0.075 0.000 0.854 251 D CB 1.442 42.284 40.800 0.069 0.000 1.076 251 D HN 0.545 nan 8.370 nan 0.000 0.533 252 M N 3.721 123.389 119.600 0.112 0.000 2.069 252 M HA 0.344 4.824 4.480 -0.000 0.000 0.349 252 M C 1.085 177.507 176.300 0.203 0.000 1.194 252 M CA -0.452 54.911 55.300 0.106 0.000 1.081 252 M CB 0.789 33.414 32.600 0.040 0.000 1.500 252 M HN 0.560 nan 8.290 nan 0.000 0.438 253 G N 2.943 111.914 108.800 0.285 0.000 2.632 253 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.220 253 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.220 253 G C 1.408 176.301 174.900 -0.011 0.000 1.439 253 G CA 0.116 45.624 45.100 0.681 0.000 0.934 253 G HN 0.522 nan 8.290 nan 0.000 0.536 254 R N 0.634 120.898 120.500 -0.393 0.000 2.117 254 R HA -0.010 4.330 4.340 -0.000 0.000 0.243 254 R C 2.267 178.115 176.300 -0.754 0.000 1.143 254 R CA 1.195 56.660 56.100 -1.057 0.000 0.968 254 R CB -0.332 29.733 30.300 -0.391 0.000 0.863 254 R HN 0.269 nan 8.270 nan 0.000 0.444 255 N N -0.060 118.432 118.700 -0.346 0.000 2.585 255 N HA -0.087 4.652 4.740 -0.000 0.000 0.188 255 N C 1.093 176.474 175.510 -0.216 0.000 1.102 255 N CA 0.984 53.898 53.050 -0.226 0.000 0.920 255 N CB 0.233 38.647 38.487 -0.121 0.000 0.963 255 N HN 0.316 nan 8.380 nan 0.000 0.447 256 I N -0.808 119.613 120.570 -0.247 0.000 3.523 256 I HA -0.048 4.122 4.170 -0.000 0.000 0.244 256 I C 1.648 177.714 176.117 -0.086 0.000 1.110 256 I CA 0.215 61.460 61.300 -0.092 0.000 1.517 256 I CB -0.596 37.456 38.000 0.086 0.000 1.505 256 I HN -0.091 nan 8.210 nan 0.000 0.460 257 F N 1.231 121.187 119.950 0.009 0.000 2.333 257 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 257 F C 2.273 178.057 175.800 -0.027 0.000 1.083 257 F CA 0.850 58.842 58.000 -0.013 0.000 1.395 257 F CB -0.974 38.025 39.000 -0.001 0.000 1.056 257 F HN 0.079 nan 8.300 nan 0.000 0.529 258 Q N 0.503 120.080 119.800 -0.373 0.000 2.354 258 Q HA 0.050 4.389 4.340 -0.000 0.000 0.203 258 Q C 1.081 177.001 176.000 -0.134 0.000 0.933 258 Q CA 0.213 55.878 55.803 -0.230 0.000 0.901 258 Q CB 0.142 28.684 28.738 -0.328 0.000 1.007 258 Q HN 0.382 nan 8.270 nan 0.000 0.495 259 S N 0.881 116.505 115.700 -0.127 0.000 2.563 259 S HA -0.073 4.397 4.470 -0.000 0.000 0.284 259 S C 0.549 175.133 174.600 -0.026 0.000 1.331 259 S CA -0.362 57.809 58.200 -0.049 0.000 1.047 259 S CB 0.490 63.672 63.200 -0.030 0.000 0.859 259 S HN 0.182 nan 8.310 nan 0.000 0.514 260 D N 1.326 121.722 120.400 -0.006 0.000 2.264 260 D HA -0.028 4.612 4.640 -0.000 0.000 0.208 260 D C 0.183 176.266 176.300 -0.361 0.000 0.966 260 D CA 1.151 55.049 54.000 -0.171 0.000 0.864 260 D CB -0.049 40.634 40.800 -0.195 0.000 0.933 260 D HN 0.625 nan 8.370 nan 0.000 0.499 261 H N -0.718 118.379 119.070 0.044 0.000 2.348 261 H HA 0.188 4.744 4.556 -0.000 0.000 0.232 261 H C -1.769 173.596 175.328 0.061 0.000 1.419 261 H CA -1.367 54.708 56.048 0.044 0.000 1.416 261 H CB 1.643 31.427 29.762 0.036 0.000 1.510 261 H HN -0.029 nan 8.280 nan 0.000 0.507 262 P HA -0.175 nan 4.420 nan 0.000 0.213 262 P C 1.915 179.218 177.300 0.004 0.000 1.170 262 P CA 0.747 63.865 63.100 0.030 0.000 0.898 262 P CB 0.448 32.152 31.700 0.007 0.000 0.787 263 V N 0.156 120.039 119.914 -0.052 0.000 2.324 263 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 263 V C 2.478 178.496 176.094 -0.127 0.000 1.060 263 V CA 2.315 64.498 62.300 -0.196 0.000 1.042 263 V CB -1.812 29.839 31.823 -0.288 0.000 0.650 263 V HN 0.111 nan 8.190 nan 0.000 0.450 264 A N -0.612 122.206 122.820 -0.002 0.000 1.883 264 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 264 A C 2.171 179.838 177.584 0.138 0.000 1.186 264 A CA 2.500 54.578 52.037 0.069 0.000 0.624 264 A CB -0.593 18.459 19.000 0.086 0.000 0.822 264 A HN 0.462 nan 8.150 nan 0.000 0.444 265 M N -0.137 119.537 119.600 0.125 0.000 2.080 265 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 265 M C 2.119 178.394 176.300 -0.042 0.000 1.068 265 M CA 1.918 57.187 55.300 -0.053 0.000 1.109 265 M CB -0.743 31.786 32.600 -0.120 0.000 1.342 265 M HN 0.463 nan 8.290 nan 0.000 0.405 266 M N -0.318 119.268 119.600 -0.024 0.000 2.108 266 M HA -0.253 4.227 4.480 -0.000 0.000 0.261 266 M C 1.856 178.152 176.300 -0.007 0.000 1.066 266 M CA 1.735 57.029 55.300 -0.010 0.000 1.107 266 M CB -0.711 31.893 32.600 0.008 0.000 1.356 266 M HN 0.235 nan 8.290 nan 0.000 0.406 267 K N 0.564 120.955 120.400 -0.014 0.000 2.211 267 K HA -0.022 4.298 4.320 -0.000 0.000 0.203 267 K C 2.126 178.750 176.600 0.039 0.000 1.050 267 K CA 1.334 57.631 56.287 0.017 0.000 0.945 267 K CB -0.409 32.096 32.500 0.008 0.000 0.732 267 K HN 0.290 nan 8.250 nan 0.000 0.451 268 A N 1.759 124.597 122.820 0.030 0.000 1.858 268 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 268 A C 2.514 180.116 177.584 0.030 0.000 1.190 268 A CA 1.579 53.636 52.037 0.032 0.000 0.617 268 A CB -0.796 18.186 19.000 -0.030 0.000 0.827 268 A HN 0.071 nan 8.150 nan 0.000 0.443 269 V N 0.562 120.476 119.914 -0.000 0.000 2.343 269 V HA -0.317 3.803 4.120 -0.000 0.000 0.247 269 V C 2.664 178.760 176.094 0.003 0.000 1.051 269 V CA 2.104 64.406 62.300 0.004 0.000 1.036 269 V CB -1.102 30.716 31.823 -0.008 0.000 0.654 269 V HN 0.625 nan 8.190 nan 0.000 0.451 270 Q N 0.340 120.125 119.800 -0.025 0.000 2.112 270 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 270 Q C 2.463 178.444 176.000 -0.031 0.000 0.987 270 Q CA 2.038 57.775 55.803 -0.111 0.000 0.858 270 Q CB -0.579 28.105 28.738 -0.091 0.000 0.905 270 Q HN 0.671 nan 8.270 nan 0.000 0.420 271 A N 0.921 123.801 122.820 0.100 0.000 1.858 271 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 271 A C 2.472 180.155 177.584 0.165 0.000 1.190 271 A CA 1.628 53.787 52.037 0.204 0.000 0.617 271 A CB -0.909 18.197 19.000 0.177 0.000 0.827 271 A HN 0.201 nan 8.150 nan 0.000 0.443 272 V N -0.398 119.598 119.914 0.137 0.000 2.287 272 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 272 V C 2.582 178.725 176.094 0.083 0.000 1.053 272 V CA 2.152 64.546 62.300 0.157 0.000 1.027 272 V CB -0.788 31.133 31.823 0.163 0.000 0.646 272 V HN 0.383 nan 8.190 nan 0.000 0.447 273 V N -0.682 119.272 119.914 0.066 0.000 2.239 273 V HA -0.228 3.892 4.120 -0.000 0.000 0.242 273 V C 2.236 178.384 176.094 0.089 0.000 1.038 273 V CA 2.191 64.539 62.300 0.081 0.000 1.002 273 V CB -0.813 31.106 31.823 0.160 0.000 0.641 273 V HN 0.610 nan 8.190 nan 0.000 0.449 274 H N -1.252 117.700 119.070 -0.196 0.000 2.384 274 H HA -0.008 4.548 4.556 -0.000 0.000 0.300 274 H C 2.048 177.220 175.328 -0.261 0.000 1.057 274 H CA 1.365 57.224 56.048 -0.315 0.000 1.370 274 H CB 0.213 29.624 29.762 -0.585 0.000 1.417 274 H HN 0.488 nan 8.280 nan 0.000 0.527 275 H N -0.492 118.680 119.070 0.170 0.000 2.575 275 H HA 0.085 4.641 4.556 -0.000 0.000 0.267 275 H C 0.737 176.121 175.328 0.094 0.000 0.966 275 H CA -0.015 56.100 56.048 0.112 0.000 1.165 275 H CB 0.573 30.395 29.762 0.100 0.000 1.433 275 H HN 0.361 nan 8.280 nan 0.000 0.544 276 N N 0.528 119.333 118.700 0.175 0.000 2.984 276 N HA -0.161 4.579 4.740 -0.000 0.000 0.227 276 N C -0.244 175.406 175.510 0.233 0.000 0.903 276 N CA 0.476 53.618 53.050 0.154 0.000 0.995 276 N CB -0.602 37.963 38.487 0.129 0.000 1.065 276 N HN 0.364 nan 8.380 nan 0.000 0.585 277 E N 1.304 121.644 120.200 0.234 0.000 2.467 277 E HA -0.026 4.324 4.350 -0.000 0.000 0.264 277 E C 0.894 177.684 176.600 0.316 0.000 1.020 277 E CA 0.657 57.190 56.400 0.223 0.000 0.945 277 E CB 0.487 30.293 29.700 0.177 0.000 0.942 277 E HN 0.369 nan 8.360 nan 0.000 0.449 278 T N -0.395 114.281 114.554 0.203 0.000 2.868 278 T HA 0.313 4.663 4.350 -0.000 0.000 0.292 278 T C 1.325 175.984 174.700 -0.068 0.000 1.028 278 T CA -0.017 62.101 62.100 0.030 0.000 1.059 278 T CB 1.216 70.030 68.868 -0.090 0.000 0.991 278 T HN 0.407 nan 8.240 nan 0.000 0.531 279 A N 2.417 125.018 122.820 -0.366 0.000 1.892 279 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 279 A C 2.015 179.581 177.584 -0.031 0.000 1.188 279 A CA 2.277 54.229 52.037 -0.142 0.000 0.631 279 A CB -1.176 17.679 19.000 -0.242 0.000 0.822 279 A HN 0.939 nan 8.150 nan 0.000 0.447 280 D N -0.664 119.682 120.400 -0.090 0.000 2.084 280 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 280 D C 2.213 178.541 176.300 0.046 0.000 0.990 280 D CA 1.313 55.292 54.000 -0.033 0.000 0.826 280 D CB -0.434 40.313 40.800 -0.088 0.000 0.971 280 D HN 0.432 nan 8.370 nan 0.000 0.453 281 R N 0.715 121.234 120.500 0.031 0.000 2.096 281 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 281 R C 2.313 178.679 176.300 0.110 0.000 1.139 281 R CA 1.382 57.521 56.100 0.064 0.000 0.952 281 R CB -0.525 29.810 30.300 0.058 0.000 0.854 281 R HN 0.148 nan 8.270 nan 0.000 0.436 282 A N 0.897 123.787 122.820 0.117 0.000 1.869 282 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 282 A C 2.066 179.751 177.584 0.169 0.000 1.203 282 A CA 1.764 53.880 52.037 0.131 0.000 0.638 282 A CB -1.140 17.937 19.000 0.128 0.000 0.831 282 A HN 0.559 nan 8.150 nan 0.000 0.450 283 Y N 0.635 120.972 120.300 0.061 0.000 2.151 283 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 283 Y C 2.372 178.364 175.900 0.153 0.000 1.166 283 Y CA 2.303 60.473 58.100 0.116 0.000 1.163 283 Y CB -0.172 38.325 38.460 0.063 0.000 0.974 283 Y HN 0.506 nan 8.280 nan 0.000 0.511 284 E N 0.210 120.668 120.200 0.430 0.000 2.051 284 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 284 E C 2.231 178.910 176.600 0.131 0.000 0.991 284 E CA 1.442 58.008 56.400 0.276 0.000 0.799 284 E CB -0.382 29.399 29.700 0.136 0.000 0.748 284 E HN 0.526 nan 8.360 nan 0.000 0.449 285 L N 0.691 121.974 121.223 0.100 0.000 2.362 285 L HA -0.130 4.210 4.340 -0.000 0.000 0.219 285 L C 2.145 179.029 176.870 0.024 0.000 1.134 285 L CA 1.589 56.455 54.840 0.045 0.000 0.807 285 L CB -1.333 40.756 42.059 0.050 0.000 0.927 285 L HN 0.138 nan 8.230 nan 0.000 0.447 286 Y N 1.524 121.767 120.300 -0.096 0.000 2.049 286 Y HA -0.258 4.292 4.550 -0.000 0.000 0.277 286 Y C 2.490 178.254 175.900 -0.228 0.000 1.143 286 Y CA 2.226 60.192 58.100 -0.223 0.000 1.115 286 Y CB -0.863 37.315 38.460 -0.471 0.000 0.975 286 Y HN 0.158 nan 8.280 nan 0.000 0.487 287 L N -0.189 120.710 121.223 -0.541 0.000 2.042 287 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 287 L C 2.966 179.655 176.870 -0.301 0.000 1.076 287 L CA 1.838 56.377 54.840 -0.501 0.000 0.749 287 L CB -0.979 41.008 42.059 -0.120 0.000 0.893 287 L HN 0.402 nan 8.230 nan 0.000 0.432 288 S N -0.255 115.352 115.700 -0.154 0.000 2.378 288 S HA -0.267 4.203 4.470 -0.000 0.000 0.229 288 S C 1.936 176.461 174.600 -0.125 0.000 1.052 288 S CA 1.886 60.026 58.200 -0.100 0.000 1.084 288 S CB -0.227 62.947 63.200 -0.043 0.000 0.950 288 S HN 0.425 nan 8.310 nan 0.000 0.440 289 E N 1.254 121.369 120.200 -0.142 0.000 2.347 289 E HA 0.106 4.456 4.350 -0.000 0.000 0.196 289 E C 0.907 177.426 176.600 -0.134 0.000 1.008 289 E CA 0.338 56.672 56.400 -0.110 0.000 0.852 289 E CB -0.183 29.477 29.700 -0.066 0.000 0.783 289 E HN 0.628 nan 8.360 nan 0.000 0.505 290 K N 0.000 120.246 120.400 -0.257 0.000 2.780 290 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 290 K CA 0.000 56.148 56.287 -0.231 0.000 0.838 290 K CB 0.000 32.150 32.500 -0.584 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543