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 3cx6_1_A DATA FIRST_RESID 47 DATA SEQUENCE RLVKILLLGA GESGKSTFLK QMRIIHGQDF DQRAREEFRP TIYSNVIKGM DATA SEQUENCE RVLVDAREKL HIPWGDNKNQ LHGDKLMAFD TRAPMAAQGM VETRVFLQYL DATA SEQUENCE PAIRALWEDS GIQNAYDRRR EFQLGESVKY FLDNLDKLGV PDYIPSQQDI DATA SEQUENCE LLARRPTKGI HEYDFEIKNV PFKMVDVGGL RSERKRWFEC FDSVTSILFL DATA SEQUENCE VSSSEFDQVL MEDRQTNRLT ESLNIFETIV NNRVFSNVSI ILFLNKTDLL DATA SEQUENCE EEKVQVVSIK DYFLEFEGDP HCLRDVQKFL VECFRGKRRD XXXRPLYHHF DATA SEQUENCE TTAINTENIR LVFRDVKDTI LHD 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 47 R HA 0.000 nan 4.340 nan 0.000 0.208 47 R C 0.000 176.207 176.300 -0.155 0.000 0.893 47 R CA 0.000 56.035 56.100 -0.108 0.000 0.921 47 R CB 0.000 30.250 30.300 -0.083 0.000 0.687 48 L N 1.910 123.035 121.223 -0.164 0.000 2.334 48 L HA 0.625 4.947 4.340 -0.029 0.000 0.273 48 L C -0.854 175.855 176.870 -0.268 0.000 1.013 48 L CA -0.658 54.050 54.840 -0.221 0.000 0.816 48 L CB 2.045 44.005 42.059 -0.166 0.000 1.278 48 L HN -0.148 nan 8.230 nan 0.000 0.431 49 V N 4.653 124.316 119.914 -0.419 0.000 2.304 49 V HA 0.352 4.454 4.120 -0.029 0.000 0.269 49 V C 0.009 175.958 176.094 -0.242 0.000 1.036 49 V CA -0.622 61.424 62.300 -0.423 0.000 0.840 49 V CB 0.575 31.885 31.823 -0.855 0.000 1.036 49 V HN 0.749 nan 8.190 nan 0.000 0.466 50 K N 6.124 126.441 120.400 -0.138 0.000 2.253 50 K HA 0.592 4.894 4.320 -0.029 0.000 0.277 50 K C -0.911 175.665 176.600 -0.042 0.000 1.053 50 K CA -0.409 55.831 56.287 -0.079 0.000 0.892 50 K CB 0.675 33.125 32.500 -0.084 0.000 1.102 50 K HN 0.615 nan 8.250 nan 0.000 0.469 51 I N 5.872 126.453 120.570 0.019 0.000 2.404 51 I HA 0.277 4.429 4.170 -0.029 0.000 0.293 51 I C -0.421 175.668 176.117 -0.046 0.000 0.992 51 I CA -0.970 60.346 61.300 0.027 0.000 1.149 51 I CB 1.533 39.641 38.000 0.180 0.000 1.315 51 I HN 0.446 nan 8.210 nan 0.000 0.446 52 L N 6.678 127.809 121.223 -0.154 0.000 2.309 52 L HA 0.504 4.826 4.340 -0.029 0.000 0.282 52 L C -0.594 176.113 176.870 -0.272 0.000 1.036 52 L CA -0.728 53.953 54.840 -0.265 0.000 0.806 52 L CB 1.582 43.367 42.059 -0.457 0.000 1.220 52 L HN 0.423 nan 8.230 nan 0.000 0.429 53 L N 5.332 126.387 121.223 -0.280 0.000 2.264 53 L HA 0.492 4.815 4.340 -0.029 0.000 0.287 53 L C -0.409 176.198 176.870 -0.438 0.000 1.039 53 L CA -0.153 54.502 54.840 -0.308 0.000 0.829 53 L CB 0.881 42.826 42.059 -0.191 0.000 1.211 53 L HN 0.439 nan 8.230 nan 0.000 0.427 54 L N 2.639 123.551 121.223 -0.517 0.000 2.319 54 L HA 0.981 5.303 4.340 -0.029 0.000 0.267 54 L C 0.290 176.722 176.870 -0.729 0.000 1.011 54 L CA -0.752 53.651 54.840 -0.729 0.000 0.818 54 L CB 2.153 43.789 42.059 -0.705 0.000 1.316 54 L HN 0.699 nan 8.230 nan 0.000 0.432 55 G N 0.180 108.663 108.800 -0.528 0.000 2.352 55 G HA2 0.407 4.349 3.960 -0.029 0.000 0.305 55 G HA3 0.407 4.349 3.960 -0.029 0.000 0.305 55 G C -1.275 173.658 174.900 0.055 0.000 1.537 55 G CA -0.229 44.595 45.100 -0.461 0.000 0.959 55 G HN 0.816 nan 8.290 nan 0.000 0.668 56 A N -0.282 122.599 122.820 0.102 0.000 2.346 56 A HA 0.751 5.053 4.320 -0.029 0.000 0.255 56 A C 1.452 179.099 177.584 0.105 0.000 1.113 56 A CA 0.817 52.949 52.037 0.158 0.000 0.798 56 A CB -0.212 18.881 19.000 0.156 0.000 1.073 56 A HN 2.386 nan 8.150 nan 0.000 0.502 57 G N -1.354 107.503 108.800 0.095 0.000 2.484 57 G HA2 0.392 4.334 3.960 -0.029 0.000 0.235 57 G HA3 0.392 4.334 3.960 -0.029 0.000 0.235 57 G C 0.081 175.010 174.900 0.047 0.000 1.282 57 G CA 0.518 45.659 45.100 0.068 0.000 0.857 57 G HN 0.968 nan 8.290 nan 0.000 0.571 58 E N -0.273 119.948 120.200 0.035 0.000 2.476 58 E HA -0.274 4.059 4.350 -0.029 0.000 0.251 58 E C 1.470 178.083 176.600 0.021 0.000 1.130 58 E CA 0.634 57.048 56.400 0.024 0.000 0.736 58 E CB -1.529 28.183 29.700 0.021 0.000 1.298 58 E HN 0.642 nan 8.360 nan 0.000 0.400 59 S N -1.687 114.023 115.700 0.016 0.000 2.503 59 S HA 0.350 4.802 4.470 -0.029 0.000 0.215 59 S C 1.499 176.108 174.600 0.015 0.000 1.003 59 S CA 0.360 58.566 58.200 0.010 0.000 0.910 59 S CB 1.262 64.449 63.200 -0.022 0.000 0.790 59 S HN 0.860 nan 8.310 nan 0.000 0.514 60 G N 1.329 110.139 108.800 0.017 0.000 2.164 60 G HA2 -0.172 3.771 3.960 -0.029 0.000 0.154 60 G HA3 -0.172 3.771 3.960 -0.029 0.000 0.154 60 G C 0.667 175.606 174.900 0.065 0.000 1.014 60 G CA 0.103 45.228 45.100 0.041 0.000 0.683 60 G HN 0.397 nan 8.290 nan 0.000 0.500 61 K N 0.785 121.198 120.400 0.022 0.000 1.985 61 K HA -0.036 4.266 4.320 -0.029 0.000 0.210 61 K C 2.581 179.218 176.600 0.062 0.000 1.047 61 K CA 1.748 58.048 56.287 0.021 0.000 0.932 61 K CB -0.328 32.142 32.500 -0.050 0.000 0.716 61 K HN 0.251 nan 8.250 nan 0.000 0.439 62 S N 0.667 116.379 115.700 0.020 0.000 2.400 62 S HA -0.135 4.318 4.470 -0.029 0.000 0.232 62 S C 1.985 176.602 174.600 0.029 0.000 1.025 62 S CA 1.740 59.948 58.200 0.013 0.000 0.993 62 S CB -0.384 62.806 63.200 -0.016 0.000 0.808 62 S HN 0.364 nan 8.310 nan 0.000 0.478 63 T N 1.342 115.914 114.554 0.031 0.000 2.812 63 T HA 0.020 4.353 4.350 -0.029 0.000 0.264 63 T C 1.404 176.105 174.700 0.002 0.000 1.042 63 T CA 0.837 62.934 62.100 -0.006 0.000 1.140 63 T CB -0.393 68.466 68.868 -0.014 0.000 0.870 63 T HN 0.388 nan 8.240 nan 0.000 0.445 64 F N 1.650 121.564 119.950 -0.061 0.000 2.102 64 F HA -0.045 4.464 4.527 -0.030 0.000 0.298 64 F C 2.126 177.863 175.800 -0.106 0.000 1.105 64 F CA 0.918 58.880 58.000 -0.062 0.000 1.239 64 F CB -0.369 38.642 39.000 0.019 0.000 0.991 64 F HN 0.001 nan 8.300 nan 0.000 0.474 65 L N 0.561 121.860 121.223 0.126 0.000 2.043 65 L HA -0.281 4.041 4.340 -0.029 0.000 0.212 65 L C 2.223 178.987 176.870 -0.176 0.000 1.075 65 L CA 2.005 56.853 54.840 0.013 0.000 0.752 65 L CB -0.812 41.289 42.059 0.071 0.000 0.891 65 L HN 0.252 nan 8.230 nan 0.000 0.432 66 K N -1.088 119.246 120.400 -0.111 0.000 2.148 66 K HA -0.166 4.136 4.320 -0.029 0.000 0.204 66 K C 2.002 178.508 176.600 -0.158 0.000 1.050 66 K CA 0.833 57.089 56.287 -0.052 0.000 0.942 66 K CB 0.068 32.533 32.500 -0.058 0.000 0.724 66 K HN 0.381 nan 8.250 nan 0.000 0.446 67 Q N 0.003 119.617 119.800 -0.311 0.000 2.119 67 Q HA -0.062 4.260 4.340 -0.029 0.000 0.201 67 Q C 2.080 177.746 176.000 -0.557 0.000 0.972 67 Q CA 1.061 56.605 55.803 -0.431 0.000 0.847 67 Q CB -0.047 28.348 28.738 -0.572 0.000 0.903 67 Q HN 0.330 nan 8.270 nan 0.000 0.433 68 M N 0.005 119.216 119.600 -0.648 0.000 2.117 68 M HA -0.156 4.306 4.480 -0.029 0.000 0.262 68 M C 2.140 178.084 176.300 -0.594 0.000 1.065 68 M CA 1.423 56.258 55.300 -0.777 0.000 1.114 68 M CB -0.954 31.171 32.600 -0.791 0.000 1.361 68 M HN 0.165 nan 8.290 nan 0.000 0.408 69 R N 0.441 120.605 120.500 -0.559 0.000 2.092 69 R HA -0.070 4.252 4.340 -0.029 0.000 0.231 69 R C 2.069 178.149 176.300 -0.366 0.000 1.119 69 R CA 1.168 56.962 56.100 -0.510 0.000 0.970 69 R CB -0.135 29.658 30.300 -0.845 0.000 0.864 69 R HN 0.322 nan 8.270 nan 0.000 0.440 70 I N 0.165 120.552 120.570 -0.304 0.000 2.286 70 I HA -0.241 3.912 4.170 -0.029 0.000 0.245 70 I C 2.052 177.995 176.117 -0.290 0.000 1.104 70 I CA 1.183 62.353 61.300 -0.218 0.000 1.397 70 I CB -0.081 37.835 38.000 -0.141 0.000 1.072 70 I HN 0.200 nan 8.210 nan 0.000 0.417 71 I N -0.353 119.949 120.570 -0.446 0.000 2.400 71 I HA -0.209 3.943 4.170 -0.029 0.000 0.248 71 I C 2.043 177.771 176.117 -0.648 0.000 1.109 71 I CA 1.145 62.084 61.300 -0.603 0.000 1.425 71 I CB -0.254 37.217 38.000 -0.882 0.000 1.094 71 I HN 0.274 nan 8.210 nan 0.000 0.425 72 H N -0.477 118.408 119.070 -0.309 0.000 2.827 72 H HA 0.357 4.889 4.556 -0.040 0.000 0.269 72 H C 1.083 176.359 175.328 -0.087 0.000 1.031 72 H CA 0.448 56.375 56.048 -0.202 0.000 1.202 72 H CB 0.412 30.001 29.762 -0.288 0.000 1.511 72 H HN 0.247 nan 8.280 nan 0.000 0.517 73 G N 0.734 109.523 108.800 -0.017 0.000 2.782 73 G HA2 0.069 4.012 3.960 -0.029 0.000 0.201 73 G HA3 0.069 4.012 3.960 -0.029 0.000 0.201 73 G C 0.999 175.886 174.900 -0.022 0.000 1.374 73 G CA -0.203 44.943 45.100 0.076 0.000 1.039 73 G HN 0.130 nan 8.290 nan 0.000 0.576 74 Q N -0.367 119.408 119.800 -0.041 0.000 2.435 74 Q HA 0.068 4.390 4.340 -0.029 0.000 0.207 74 Q C 0.340 176.240 176.000 -0.166 0.000 0.956 74 Q CA 1.158 56.907 55.803 -0.090 0.000 0.917 74 Q CB -0.121 28.572 28.738 -0.075 0.000 0.997 74 Q HN 0.562 nan 8.270 nan 0.000 0.497 75 D N -0.392 119.837 120.400 -0.284 0.000 4.259 75 D HA -0.190 4.433 4.640 -0.029 0.000 0.290 75 D C -1.504 174.496 176.300 -0.500 0.000 2.199 75 D CA 0.544 54.354 54.000 -0.316 0.000 1.194 75 D CB -0.978 39.745 40.800 -0.127 0.000 1.003 75 D HN 0.161 nan 8.370 nan 0.000 1.204 76 F N 1.294 121.195 119.950 -0.081 0.000 2.382 76 F HA 0.273 4.810 4.527 0.016 0.000 0.361 76 F C 0.480 176.252 175.800 -0.047 0.000 1.109 76 F CA -0.809 57.159 58.000 -0.053 0.000 1.031 76 F CB 1.194 40.148 39.000 -0.076 0.000 1.234 76 F HN 0.087 nan 8.300 nan 0.000 0.445 77 D N 1.083 121.536 120.400 0.090 0.000 2.377 77 D HA 0.069 4.692 4.640 -0.029 0.000 0.245 77 D C 0.983 177.317 176.300 0.057 0.000 1.196 77 D CA -0.386 53.643 54.000 0.049 0.000 0.962 77 D CB 0.644 41.454 40.800 0.016 0.000 1.127 77 D HN 0.574 nan 8.370 nan 0.000 0.471 78 Q N -0.865 118.946 119.800 0.019 0.000 2.173 78 Q HA -0.301 4.021 4.340 -0.029 0.000 0.208 78 Q C 1.938 177.942 176.000 0.005 0.000 0.989 78 Q CA 2.025 57.826 55.803 -0.003 0.000 0.872 78 Q CB -0.241 28.486 28.738 -0.018 0.000 0.909 78 Q HN 0.471 nan 8.270 nan 0.000 0.420 79 R N 0.878 121.389 120.500 0.018 0.000 2.073 79 R HA -0.096 4.226 4.340 -0.029 0.000 0.234 79 R C 1.985 178.317 176.300 0.052 0.000 1.134 79 R CA 1.827 57.939 56.100 0.020 0.000 0.952 79 R CB -0.815 29.494 30.300 0.015 0.000 0.850 79 R HN 0.192 nan 8.270 nan 0.000 0.433 80 A N 0.756 123.638 122.820 0.103 0.000 2.019 80 A HA -0.081 4.221 4.320 -0.029 0.000 0.219 80 A C 2.097 179.859 177.584 0.298 0.000 1.164 80 A CA 1.368 53.526 52.037 0.201 0.000 0.644 80 A CB -0.414 18.759 19.000 0.288 0.000 0.805 80 A HN 0.391 nan 8.150 nan 0.000 0.449 81 R N -0.867 119.748 120.500 0.192 0.000 2.119 81 R HA -0.052 4.270 4.340 -0.029 0.000 0.222 81 R C 2.012 178.368 176.300 0.093 0.000 1.088 81 R CA 1.158 57.331 56.100 0.122 0.000 0.984 81 R CB -0.237 30.029 30.300 -0.055 0.000 0.884 81 R HN 0.711 nan 8.270 nan 0.000 0.447 82 E N 1.553 121.760 120.200 0.012 0.000 2.204 82 E HA -0.183 4.150 4.350 -0.029 0.000 0.195 82 E C 1.163 177.736 176.600 -0.045 0.000 0.990 82 E CA 1.084 57.448 56.400 -0.059 0.000 0.821 82 E CB 0.178 29.846 29.700 -0.053 0.000 0.750 82 E HN 0.342 nan 8.360 nan 0.000 0.477 83 E N -1.009 119.185 120.200 -0.009 0.000 2.482 83 E HA -0.104 4.229 4.350 -0.029 0.000 0.196 83 E C 0.909 177.384 176.600 -0.208 0.000 1.047 83 E CA 0.225 56.557 56.400 -0.113 0.000 0.869 83 E CB 0.085 29.691 29.700 -0.156 0.000 0.836 83 E HN 0.351 nan 8.360 nan 0.000 0.520 84 F N 0.271 120.122 119.950 -0.165 0.000 2.698 84 F HA 0.120 4.623 4.527 -0.039 0.000 0.295 84 F C 2.287 177.926 175.800 -0.268 0.000 1.124 84 F CA 0.137 58.021 58.000 -0.194 0.000 1.426 84 F CB 0.090 38.966 39.000 -0.207 0.000 1.120 84 F HN -0.118 nan 8.300 nan 0.000 0.583 85 R N 0.992 121.401 120.500 -0.151 0.000 2.096 85 R HA -0.182 4.140 4.340 -0.029 0.000 0.240 85 R C -0.781 175.216 176.300 -0.504 0.000 1.139 85 R CA 1.995 57.845 56.100 -0.416 0.000 0.952 85 R CB -1.441 28.613 30.300 -0.409 0.000 0.854 85 R HN 0.140 nan 8.270 nan 0.000 0.436 86 P HA -0.056 nan 4.420 nan 0.000 0.218 86 P C 0.841 178.060 177.300 -0.136 0.000 1.149 86 P CA 1.471 64.487 63.100 -0.141 0.000 0.817 86 P CB 0.019 31.676 31.700 -0.072 0.000 0.785 87 T N -0.896 113.564 114.554 -0.156 0.000 2.857 87 T HA -0.020 4.312 4.350 -0.029 0.000 0.266 87 T C 1.712 176.302 174.700 -0.184 0.000 1.048 87 T CA 0.907 62.936 62.100 -0.119 0.000 1.139 87 T CB -0.707 68.115 68.868 -0.077 0.000 0.874 87 T HN 0.064 nan 8.240 nan 0.000 0.455 88 I N -0.052 120.328 120.570 -0.317 0.000 2.286 88 I HA -0.125 4.027 4.170 -0.029 0.000 0.245 88 I C 1.987 177.818 176.117 -0.477 0.000 1.104 88 I CA 1.155 62.116 61.300 -0.566 0.000 1.397 88 I CB -0.265 37.305 38.000 -0.716 0.000 1.072 88 I HN 0.214 nan 8.210 nan 0.000 0.417 89 Y N -0.000 120.011 120.300 -0.481 0.000 2.352 89 Y HA -0.150 4.384 4.550 -0.026 0.000 0.292 89 Y C 2.916 178.661 175.900 -0.258 0.000 1.136 89 Y CA 0.811 58.564 58.100 -0.579 0.000 1.227 89 Y CB -0.993 37.096 38.460 -0.618 0.000 0.991 89 Y HN 0.126 nan 8.280 nan 0.000 0.545 90 S N -0.250 115.423 115.700 -0.045 0.000 2.395 90 S HA -0.134 4.319 4.470 -0.029 0.000 0.225 90 S C 1.800 176.363 174.600 -0.062 0.000 1.027 90 S CA 1.140 59.320 58.200 -0.034 0.000 0.965 90 S CB -0.379 62.820 63.200 -0.001 0.000 0.812 90 S HN 0.586 nan 8.310 nan 0.000 0.482 91 N N 0.265 118.906 118.700 -0.097 0.000 2.069 91 N HA -0.109 4.614 4.740 -0.029 0.000 0.191 91 N C 1.711 177.193 175.510 -0.046 0.000 1.031 91 N CA 1.570 54.584 53.050 -0.061 0.000 0.852 91 N CB -0.210 38.223 38.487 -0.090 0.000 1.018 91 N HN 0.199 nan 8.380 nan 0.000 0.423 92 V N 1.795 121.662 119.914 -0.079 0.000 2.255 92 V HA -0.238 3.864 4.120 -0.029 0.000 0.247 92 V C 2.170 178.230 176.094 -0.056 0.000 1.051 92 V CA 1.553 63.836 62.300 -0.029 0.000 1.018 92 V CB -0.472 31.392 31.823 0.068 0.000 0.641 92 V HN 0.301 nan 8.190 nan 0.000 0.445 93 I N -0.568 119.939 120.570 -0.106 0.000 2.142 93 I HA -0.267 3.885 4.170 -0.029 0.000 0.240 93 I C 2.599 178.566 176.117 -0.251 0.000 1.078 93 I CA 1.741 62.860 61.300 -0.303 0.000 1.343 93 I CB -0.416 37.181 38.000 -0.671 0.000 1.046 93 I HN 0.272 nan 8.210 nan 0.000 0.405 94 K N 0.541 120.845 120.400 -0.161 0.000 2.097 94 K HA -0.099 4.204 4.320 -0.029 0.000 0.205 94 K C 2.127 178.726 176.600 -0.001 0.000 1.050 94 K CA 1.364 57.622 56.287 -0.048 0.000 0.938 94 K CB -0.396 32.112 32.500 0.015 0.000 0.718 94 K HN 0.440 nan 8.250 nan 0.000 0.442 95 G N 1.222 110.024 108.800 0.004 0.000 2.408 95 G HA2 -0.250 3.693 3.960 -0.029 0.000 0.217 95 G HA3 -0.250 3.693 3.960 -0.029 0.000 0.217 95 G C 1.441 176.373 174.900 0.052 0.000 1.150 95 G CA 0.578 45.708 45.100 0.050 0.000 0.776 95 G HN 0.157 nan 8.290 nan 0.000 0.542 96 M N 0.689 120.292 119.600 0.005 0.000 2.254 96 M HA 0.169 4.632 4.480 -0.029 0.000 0.265 96 M C 2.428 178.758 176.300 0.050 0.000 1.066 96 M CA 0.948 56.267 55.300 0.033 0.000 1.123 96 M CB -0.358 32.243 32.600 0.001 0.000 1.388 96 M HN 0.097 nan 8.290 nan 0.000 0.425 97 R N -0.912 119.598 120.500 0.018 0.000 2.096 97 R HA -0.086 4.236 4.340 -0.029 0.000 0.235 97 R C 2.039 178.351 176.300 0.019 0.000 1.127 97 R CA 1.660 57.781 56.100 0.035 0.000 0.968 97 R CB -0.867 29.456 30.300 0.039 0.000 0.861 97 R HN 0.319 nan 8.270 nan 0.000 0.440 98 V N 1.290 121.215 119.914 0.018 0.000 2.407 98 V HA -0.218 3.885 4.120 -0.029 0.000 0.248 98 V C 2.243 178.264 176.094 -0.121 0.000 1.055 98 V CA 1.299 63.581 62.300 -0.030 0.000 1.049 98 V CB -0.407 31.453 31.823 0.061 0.000 0.662 98 V HN 0.178 nan 8.190 nan 0.000 0.455 99 L N 0.475 121.700 121.223 0.003 0.000 2.017 99 L HA -0.111 4.211 4.340 -0.029 0.000 0.208 99 L C 2.697 179.538 176.870 -0.049 0.000 1.073 99 L CA 2.356 57.212 54.840 0.027 0.000 0.745 99 L CB -1.100 41.082 42.059 0.205 0.000 0.894 99 L HN 0.394 nan 8.230 nan 0.000 0.432 100 V N -2.108 117.809 119.914 0.005 0.000 2.515 100 V HA -0.229 3.873 4.120 -0.029 0.000 0.250 100 V C 2.106 178.129 176.094 -0.119 0.000 1.058 100 V CA 2.154 64.441 62.300 -0.022 0.000 1.064 100 V CB -0.663 31.238 31.823 0.130 0.000 0.675 100 V HN 0.460 nan 8.190 nan 0.000 0.461 101 D N 0.679 121.009 120.400 -0.116 0.000 2.144 101 D HA -0.049 4.573 4.640 -0.029 0.000 0.200 101 D C 2.094 178.240 176.300 -0.256 0.000 0.978 101 D CA 1.573 55.483 54.000 -0.150 0.000 0.833 101 D CB -0.222 40.507 40.800 -0.119 0.000 0.961 101 D HN 0.597 nan 8.370 nan 0.000 0.470 102 A N 0.252 122.840 122.820 -0.386 0.000 1.968 102 A HA -0.109 4.193 4.320 -0.029 0.000 0.217 102 A C 2.201 179.586 177.584 -0.331 0.000 1.169 102 A CA 0.914 52.641 52.037 -0.517 0.000 0.638 102 A CB -0.510 17.821 19.000 -1.114 0.000 0.812 102 A HN 0.151 nan 8.150 nan 0.000 0.446 103 R N 0.097 120.423 120.500 -0.289 0.000 2.096 103 R HA -0.175 4.147 4.340 -0.029 0.000 0.235 103 R C 2.092 178.192 176.300 -0.333 0.000 1.127 103 R CA 1.884 57.805 56.100 -0.299 0.000 0.968 103 R CB -0.265 29.787 30.300 -0.413 0.000 0.861 103 R HN 0.763 nan 8.270 nan 0.000 0.440 104 E N 0.659 120.667 120.200 -0.321 0.000 2.008 104 E HA -0.168 4.164 4.350 -0.029 0.000 0.191 104 E C 1.735 178.166 176.600 -0.282 0.000 0.986 104 E CA 1.141 57.387 56.400 -0.257 0.000 0.807 104 E CB 0.063 29.658 29.700 -0.175 0.000 0.766 104 E HN 0.250 nan 8.360 nan 0.000 0.450 105 K N 0.218 120.440 120.400 -0.298 0.000 2.209 105 K HA -0.077 4.225 4.320 -0.029 0.000 0.204 105 K C 2.043 178.304 176.600 -0.565 0.000 1.048 105 K CA 0.771 56.824 56.287 -0.391 0.000 0.940 105 K CB -0.032 32.322 32.500 -0.243 0.000 0.729 105 K HN 0.281 nan 8.250 nan 0.000 0.451 106 L N 0.216 121.210 121.223 -0.382 0.000 2.591 106 L HA 0.038 4.361 4.340 -0.029 0.000 0.228 106 L C -0.098 176.657 176.870 -0.192 0.000 1.133 106 L CA 0.074 54.763 54.840 -0.251 0.000 0.880 106 L CB -0.478 41.518 42.059 -0.105 0.000 1.033 106 L HN 0.363 nan 8.230 nan 0.000 0.450 107 H N -1.625 117.398 119.070 -0.078 0.000 3.047 107 H HA -0.139 4.400 4.556 -0.029 0.000 0.263 107 H C 0.499 175.776 175.328 -0.085 0.000 1.168 107 H CA 0.561 56.563 56.048 -0.076 0.000 1.152 107 H CB -2.086 27.651 29.762 -0.042 0.000 1.278 107 H HN 0.289 nan 8.280 nan 0.000 0.339 108 I N 3.476 124.019 120.570 -0.044 0.000 2.588 108 I HA 0.069 4.222 4.170 -0.029 0.000 0.283 108 I C -1.359 174.689 176.117 -0.116 0.000 1.119 108 I CA -1.272 59.995 61.300 -0.054 0.000 1.419 108 I CB 0.795 38.755 38.000 -0.067 0.000 1.394 108 I HN -0.108 nan 8.210 nan 0.000 0.562 109 P HA 0.041 nan 4.420 nan 0.000 0.281 109 P C -0.933 176.360 177.300 -0.012 0.000 1.249 109 P CA -0.490 62.586 63.100 -0.041 0.000 0.810 109 P CB 0.542 32.264 31.700 0.037 0.000 1.008 110 W N 0.699 122.018 121.300 0.032 0.000 2.089 110 W HA 0.240 4.882 4.660 -0.030 0.000 0.355 110 W C 1.923 178.455 176.519 0.021 0.000 1.305 110 W CA 0.115 57.477 57.345 0.029 0.000 1.281 110 W CB 0.109 29.585 29.460 0.026 0.000 1.183 110 W HN 0.486 nan 8.180 nan 0.000 0.604 111 G N -0.001 109.012 108.800 0.355 0.000 2.662 111 G HA2 -0.048 3.895 3.960 -0.029 0.000 0.212 111 G HA3 -0.048 3.895 3.960 -0.029 0.000 0.212 111 G C -0.557 174.428 174.900 0.141 0.000 1.141 111 G CA 0.436 45.644 45.100 0.181 0.000 0.797 111 G HN 0.393 nan 8.290 nan 0.000 0.531 112 D N -1.014 119.477 120.400 0.153 0.000 2.591 112 D HA 0.118 4.741 4.640 -0.029 0.000 0.222 112 D C 0.466 176.670 176.300 -0.159 0.000 1.360 112 D CA -0.649 53.359 54.000 0.014 0.000 0.967 112 D CB 0.475 41.264 40.800 -0.018 0.000 1.456 112 D HN -0.210 nan 8.370 nan 0.000 0.588 113 N N 2.452 121.064 118.700 -0.147 0.000 2.133 113 N HA -0.259 4.464 4.740 -0.029 0.000 0.193 113 N C 1.509 176.746 175.510 -0.454 0.000 1.012 113 N CA 1.749 54.610 53.050 -0.314 0.000 0.871 113 N CB -0.102 38.312 38.487 -0.121 0.000 1.011 113 N HN 0.563 nan 8.380 nan 0.000 0.435 114 K N 0.526 120.743 120.400 -0.305 0.000 2.442 114 K HA -0.019 4.284 4.320 -0.029 0.000 0.199 114 K C 0.900 177.238 176.600 -0.435 0.000 1.044 114 K CA 1.187 57.293 56.287 -0.302 0.000 0.941 114 K CB -0.221 32.169 32.500 -0.183 0.000 0.759 114 K HN 0.114 nan 8.250 nan 0.000 0.472 115 N N 0.536 118.894 118.700 -0.570 0.000 2.461 115 N HA -0.057 4.665 4.740 -0.029 0.000 0.188 115 N C 1.198 176.143 175.510 -0.942 0.000 1.134 115 N CA 0.333 53.020 53.050 -0.604 0.000 0.878 115 N CB 0.080 38.267 38.487 -0.501 0.000 0.972 115 N HN 0.289 nan 8.380 nan 0.000 0.456 116 Q N 0.598 119.776 119.800 -1.036 0.000 2.124 116 Q HA -0.020 4.302 4.340 -0.029 0.000 0.202 116 Q C 1.646 177.505 176.000 -0.235 0.000 0.977 116 Q CA 0.832 56.297 55.803 -0.562 0.000 0.850 116 Q CB -0.060 28.499 28.738 -0.299 0.000 0.901 116 Q HN 0.250 nan 8.270 nan 0.000 0.429 117 L N 0.126 121.148 121.223 -0.335 0.000 2.083 117 L HA -0.180 4.142 4.340 -0.029 0.000 0.209 117 L C 2.281 179.031 176.870 -0.199 0.000 1.083 117 L CA 1.523 56.202 54.840 -0.269 0.000 0.752 117 L CB -0.741 41.098 42.059 -0.367 0.000 0.899 117 L HN 0.297 nan 8.230 nan 0.000 0.433 118 H N -1.279 117.733 119.070 -0.096 0.000 2.395 118 H HA 0.050 4.588 4.556 -0.029 0.000 0.299 118 H C 2.165 177.525 175.328 0.053 0.000 1.070 118 H CA 1.152 57.178 56.048 -0.036 0.000 1.356 118 H CB -0.577 29.155 29.762 -0.049 0.000 1.401 118 H HN 0.349 nan 8.280 nan 0.000 0.524 119 G N 0.915 109.841 108.800 0.209 0.000 2.432 119 G HA2 -0.214 3.728 3.960 -0.029 0.000 0.219 119 G HA3 -0.214 3.728 3.960 -0.029 0.000 0.219 119 G C 1.317 176.346 174.900 0.214 0.000 1.135 119 G CA 0.759 46.044 45.100 0.307 0.000 0.767 119 G HN 0.317 nan 8.290 nan 0.000 0.550 120 D N 0.568 121.054 120.400 0.145 0.000 2.097 120 D HA -0.070 4.552 4.640 -0.029 0.000 0.197 120 D C 2.310 178.683 176.300 0.121 0.000 0.984 120 D CA 1.167 55.233 54.000 0.111 0.000 0.826 120 D CB -0.162 40.670 40.800 0.054 0.000 0.973 120 D HN 0.291 nan 8.370 nan 0.000 0.460 121 K N 0.756 121.221 120.400 0.109 0.000 2.020 121 K HA -0.161 4.142 4.320 -0.029 0.000 0.212 121 K C 2.141 178.904 176.600 0.272 0.000 1.050 121 K CA 1.025 57.380 56.287 0.113 0.000 0.929 121 K CB -0.606 31.919 32.500 0.042 0.000 0.714 121 K HN -0.005 nan 8.250 nan 0.000 0.443 122 L N 0.156 121.551 121.223 0.287 0.000 2.012 122 L HA -0.160 4.163 4.340 -0.029 0.000 0.210 122 L C 2.441 179.472 176.870 0.267 0.000 1.073 122 L CA 1.477 56.504 54.840 0.311 0.000 0.748 122 L CB -0.431 41.743 42.059 0.193 0.000 0.891 122 L HN 0.312 nan 8.230 nan 0.000 0.431 123 M N -1.125 118.598 119.600 0.204 0.000 2.279 123 M HA -0.132 4.331 4.480 -0.029 0.000 0.264 123 M C 2.306 178.713 176.300 0.177 0.000 1.062 123 M CA 1.601 57.000 55.300 0.166 0.000 1.099 123 M CB -1.462 31.213 32.600 0.126 0.000 1.394 123 M HN 0.328 nan 8.290 nan 0.000 0.426 124 A N -0.668 122.273 122.820 0.202 0.000 2.168 124 A HA -0.048 4.255 4.320 -0.029 0.000 0.215 124 A C 0.859 178.573 177.584 0.217 0.000 1.152 124 A CA -0.193 51.948 52.037 0.173 0.000 0.716 124 A CB -0.746 18.342 19.000 0.147 0.000 0.794 124 A HN 0.358 nan 8.150 nan 0.000 0.465 125 F N 1.661 121.699 119.950 0.147 0.000 2.541 125 F HA 0.197 4.706 4.527 -0.030 0.000 0.378 125 F C 0.155 175.978 175.800 0.039 0.000 1.068 125 F CA -0.969 57.089 58.000 0.097 0.000 1.199 125 F CB 0.360 39.328 39.000 -0.054 0.000 1.091 125 F HN 0.077 nan 8.300 nan 0.000 0.555 126 D N 5.222 125.309 120.400 -0.520 0.000 2.374 126 D HA 0.034 4.657 4.640 -0.029 0.000 0.240 126 D C 0.941 176.941 176.300 -0.500 0.000 1.229 126 D CA 0.233 54.007 54.000 -0.376 0.000 0.895 126 D CB 1.230 41.866 40.800 -0.273 0.000 1.046 126 D HN 0.693 nan 8.370 nan 0.000 0.498 127 T N 3.493 117.945 114.554 -0.171 0.000 2.995 127 T HA -0.048 4.285 4.350 -0.029 0.000 0.269 127 T C 1.617 176.297 174.700 -0.033 0.000 1.091 127 T CA 0.807 62.899 62.100 -0.013 0.000 1.128 127 T CB 0.213 69.145 68.868 0.106 0.000 0.891 127 T HN 0.375 nan 8.240 nan 0.000 0.492 128 R N 0.712 121.175 120.500 -0.061 0.000 2.334 128 R HA 0.419 4.741 4.340 -0.029 0.000 0.216 128 R C 0.901 177.169 176.300 -0.054 0.000 0.905 128 R CA -0.316 55.761 56.100 -0.038 0.000 1.064 128 R CB 0.251 30.537 30.300 -0.024 0.000 1.046 128 R HN 0.199 nan 8.270 nan 0.000 0.508 129 A N 2.581 125.341 122.820 -0.099 0.000 2.406 129 A HA 0.159 4.461 4.320 -0.029 0.000 0.243 129 A C -1.311 176.243 177.584 -0.050 0.000 1.082 129 A CA -1.192 50.793 52.037 -0.087 0.000 0.786 129 A CB 0.051 18.968 19.000 -0.139 0.000 1.029 129 A HN -0.036 nan 8.150 nan 0.000 0.495 130 P HA -0.281 nan 4.420 nan 0.000 0.214 130 P C 1.601 178.900 177.300 -0.003 0.000 1.164 130 P CA 1.989 65.082 63.100 -0.013 0.000 0.942 130 P CB -0.165 31.530 31.700 -0.009 0.000 0.791 131 M N -0.995 118.607 119.600 0.003 0.000 2.108 131 M HA -0.156 4.307 4.480 -0.029 0.000 0.261 131 M C 2.387 178.710 176.300 0.038 0.000 1.066 131 M CA 2.293 57.606 55.300 0.022 0.000 1.107 131 M CB -0.750 31.872 32.600 0.038 0.000 1.356 131 M HN -0.053 nan 8.290 nan 0.000 0.406 132 A N 0.013 122.853 122.820 0.033 0.000 1.933 132 A HA -0.056 4.246 4.320 -0.029 0.000 0.218 132 A C 2.275 179.892 177.584 0.054 0.000 1.175 132 A CA 1.764 53.846 52.037 0.076 0.000 0.628 132 A CB -0.883 18.122 19.000 0.008 0.000 0.814 132 A HN 0.536 nan 8.150 nan 0.000 0.444 133 A N -1.319 121.513 122.820 0.019 0.000 1.972 133 A HA -0.130 4.172 4.320 -0.029 0.000 0.219 133 A C 1.771 179.370 177.584 0.025 0.000 1.169 133 A CA 1.465 53.514 52.037 0.019 0.000 0.635 133 A CB -0.238 18.766 19.000 0.006 0.000 0.810 133 A HN 0.442 nan 8.150 nan 0.000 0.446 134 Q N -0.999 118.814 119.800 0.022 0.000 2.212 134 Q HA 0.251 4.574 4.340 -0.029 0.000 0.213 134 Q C 0.807 176.816 176.000 0.016 0.000 0.874 134 Q CA 0.470 56.283 55.803 0.017 0.000 0.965 134 Q CB -0.237 28.506 28.738 0.009 0.000 1.074 134 Q HN 0.868 nan 8.270 nan 0.000 0.473 135 G N 1.592 110.410 108.800 0.031 0.000 2.273 135 G HA2 -0.279 3.664 3.960 -0.029 0.000 0.280 135 G HA3 -0.279 3.664 3.960 -0.029 0.000 0.280 135 G C -0.006 174.903 174.900 0.016 0.000 1.047 135 G CA 0.422 45.539 45.100 0.028 0.000 0.869 135 G HN 0.281 nan 8.290 nan 0.000 0.502 136 M N -0.812 118.810 119.600 0.037 0.000 2.393 136 M HA 0.603 5.066 4.480 -0.029 0.000 0.299 136 M C -0.663 175.690 176.300 0.089 0.000 1.103 136 M CA -0.908 54.411 55.300 0.032 0.000 0.910 136 M CB 2.980 35.586 32.600 0.010 0.000 1.659 136 M HN -0.056 nan 8.290 nan 0.000 0.445 137 V N 1.917 121.895 119.914 0.107 0.000 2.569 137 V HA 0.267 4.369 4.120 -0.029 0.000 0.301 137 V C -0.272 175.944 176.094 0.203 0.000 1.044 137 V CA -0.911 61.496 62.300 0.179 0.000 0.874 137 V CB 1.990 33.930 31.823 0.195 0.000 1.002 137 V HN 0.848 nan 8.190 nan 0.000 0.424 138 E N 1.910 122.219 120.200 0.182 0.000 2.458 138 E HA 0.017 4.350 4.350 -0.029 0.000 0.264 138 E C 0.818 177.574 176.600 0.260 0.000 1.097 138 E CA 0.357 56.866 56.400 0.181 0.000 0.973 138 E CB 0.578 30.363 29.700 0.142 0.000 0.963 138 E HN 0.710 nan 8.360 nan 0.000 0.451 139 T N 1.484 116.198 114.554 0.267 0.000 2.777 139 T HA -0.173 4.160 4.350 -0.029 0.000 0.266 139 T C 1.799 176.613 174.700 0.189 0.000 1.040 139 T CA 1.635 63.919 62.100 0.306 0.000 1.141 139 T CB -0.138 68.914 68.868 0.308 0.000 0.868 139 T HN 0.527 nan 8.240 nan 0.000 0.444 140 R N 1.047 121.638 120.500 0.151 0.000 2.120 140 R HA -0.010 4.312 4.340 -0.029 0.000 0.234 140 R C 2.072 178.441 176.300 0.116 0.000 1.123 140 R CA 1.157 57.323 56.100 0.110 0.000 0.975 140 R CB -0.895 29.459 30.300 0.090 0.000 0.866 140 R HN 0.234 nan 8.270 nan 0.000 0.446 141 V N 0.875 120.889 119.914 0.166 0.000 2.407 141 V HA -0.158 3.944 4.120 -0.029 0.000 0.245 141 V C 2.114 178.350 176.094 0.237 0.000 1.041 141 V CA 1.541 63.978 62.300 0.229 0.000 1.040 141 V CB -0.738 31.252 31.823 0.277 0.000 0.671 141 V HN 0.255 nan 8.190 nan 0.000 0.455 142 F N 0.932 120.869 119.950 -0.022 0.000 2.095 142 F HA -0.215 4.296 4.527 -0.027 0.000 0.298 142 F C 2.036 177.742 175.800 -0.157 0.000 1.104 142 F CA 1.751 59.623 58.000 -0.214 0.000 1.232 142 F CB -0.370 38.220 39.000 -0.683 0.000 0.987 142 F HN 0.032 nan 8.300 nan 0.000 0.475 143 L N -0.106 121.012 121.223 -0.175 0.000 2.187 143 L HA -0.253 4.069 4.340 -0.029 0.000 0.213 143 L C 2.377 179.126 176.870 -0.202 0.000 1.100 143 L CA 1.386 56.089 54.840 -0.229 0.000 0.765 143 L CB -0.841 41.182 42.059 -0.060 0.000 0.904 143 L HN 0.305 nan 8.230 nan 0.000 0.437 144 Q N -1.236 118.501 119.800 -0.105 0.000 2.230 144 Q HA -0.161 4.162 4.340 -0.029 0.000 0.202 144 Q C 1.632 177.474 176.000 -0.264 0.000 0.963 144 Q CA 1.341 57.056 55.803 -0.147 0.000 0.866 144 Q CB 0.010 28.682 28.738 -0.110 0.000 0.931 144 Q HN 0.522 nan 8.270 nan 0.000 0.452 145 Y N -0.512 119.617 120.300 -0.284 0.000 2.500 145 Y HA -0.025 4.507 4.550 -0.029 0.000 0.270 145 Y C 1.726 177.370 175.900 -0.427 0.000 1.134 145 Y CA -0.195 57.721 58.100 -0.307 0.000 1.293 145 Y CB 0.165 38.432 38.460 -0.321 0.000 1.063 145 Y HN 0.087 nan 8.280 nan 0.000 0.534 146 L N 1.706 122.657 121.223 -0.454 0.000 1.978 146 L HA -0.152 4.170 4.340 -0.029 0.000 0.218 146 L C -0.800 175.897 176.870 -0.289 0.000 1.075 146 L CA 2.281 56.822 54.840 -0.498 0.000 0.767 146 L CB -1.731 40.032 42.059 -0.494 0.000 0.890 146 L HN -0.007 nan 8.230 nan 0.000 0.434 147 P HA -0.217 nan 4.420 nan 0.000 0.215 147 P C 1.615 178.726 177.300 -0.315 0.000 1.163 147 P CA 2.417 65.387 63.100 -0.217 0.000 0.894 147 P CB -0.270 31.328 31.700 -0.170 0.000 0.791 148 A N -0.894 121.732 122.820 -0.323 0.000 1.902 148 A HA -0.199 4.103 4.320 -0.029 0.000 0.217 148 A C 2.231 179.658 177.584 -0.262 0.000 1.181 148 A CA 1.639 53.408 52.037 -0.446 0.000 0.623 148 A CB -1.673 17.272 19.000 -0.093 0.000 0.818 148 A HN 0.116 nan 8.150 nan 0.000 0.443 149 I N -1.050 119.432 120.570 -0.147 0.000 2.226 149 I HA -0.270 3.883 4.170 -0.029 0.000 0.245 149 I C 2.723 178.822 176.117 -0.028 0.000 1.100 149 I CA 1.769 63.026 61.300 -0.072 0.000 1.374 149 I CB -0.361 37.564 38.000 -0.126 0.000 1.057 149 I HN 0.386 nan 8.210 nan 0.000 0.413 150 R N 1.218 121.668 120.500 -0.083 0.000 2.081 150 R HA -0.177 4.146 4.340 -0.029 0.000 0.235 150 R C 2.362 178.666 176.300 0.006 0.000 1.131 150 R CA 1.595 57.688 56.100 -0.012 0.000 0.960 150 R CB -0.197 30.067 30.300 -0.061 0.000 0.856 150 R HN 0.363 nan 8.270 nan 0.000 0.436 151 A N 0.987 123.737 122.820 -0.116 0.000 1.873 151 A HA -0.097 4.205 4.320 -0.029 0.000 0.215 151 A C 2.182 179.787 177.584 0.035 0.000 1.186 151 A CA 1.032 53.013 52.037 -0.094 0.000 0.616 151 A CB -0.534 18.291 19.000 -0.291 0.000 0.823 151 A HN 0.338 nan 8.150 nan 0.000 0.442 152 L N -1.792 119.474 121.223 0.071 0.000 2.079 152 L HA -0.207 4.116 4.340 -0.029 0.000 0.210 152 L C 2.509 179.552 176.870 0.289 0.000 1.081 152 L CA 1.269 56.239 54.840 0.215 0.000 0.752 152 L CB -0.351 41.850 42.059 0.237 0.000 0.896 152 L HN 0.773 nan 8.230 nan 0.000 0.433 153 W N 0.529 121.844 121.300 0.024 0.000 2.800 153 W HA -0.084 4.559 4.660 -0.028 0.000 0.249 153 W C 1.530 178.055 176.519 0.010 0.000 1.294 153 W CA 0.379 57.732 57.345 0.014 0.000 1.402 153 W CB 0.432 29.882 29.460 -0.017 0.000 1.126 153 W HN 0.159 nan 8.180 nan 0.000 0.652 154 E N 0.008 120.206 120.200 -0.004 0.000 2.474 154 E HA -0.025 4.308 4.350 -0.029 0.000 0.194 154 E C 0.076 176.633 176.600 -0.073 0.000 1.041 154 E CA 0.435 56.773 56.400 -0.103 0.000 0.874 154 E CB -0.309 29.370 29.700 -0.035 0.000 0.914 154 E HN 0.235 nan 8.360 nan 0.000 0.498 155 D N 1.004 121.406 120.400 0.004 0.000 2.312 155 D HA 0.002 4.625 4.640 -0.029 0.000 0.252 155 D C 1.185 177.502 176.300 0.029 0.000 1.150 155 D CA 0.097 54.140 54.000 0.072 0.000 0.870 155 D CB 1.201 42.132 40.800 0.217 0.000 1.153 155 D HN -0.071 nan 8.370 nan 0.000 0.457 156 S N 2.338 118.056 115.700 0.030 0.000 2.447 156 S HA -0.082 4.370 4.470 -0.029 0.000 0.233 156 S C 1.890 176.514 174.600 0.041 0.000 1.006 156 S CA 0.843 59.047 58.200 0.006 0.000 0.957 156 S CB -0.127 63.081 63.200 0.013 0.000 0.773 156 S HN 0.572 nan 8.310 nan 0.000 0.507 157 G N 2.280 111.139 108.800 0.099 0.000 2.404 157 G HA2 -0.023 3.919 3.960 -0.029 0.000 0.215 157 G HA3 -0.023 3.919 3.960 -0.029 0.000 0.215 157 G C 1.357 176.287 174.900 0.050 0.000 1.174 157 G CA 0.809 45.950 45.100 0.067 0.000 0.780 157 G HN 0.461 nan 8.290 nan 0.000 0.537 158 I N 0.964 121.600 120.570 0.111 0.000 2.286 158 I HA -0.157 3.996 4.170 -0.029 0.000 0.248 158 I C 2.785 179.000 176.117 0.163 0.000 1.115 158 I CA 1.118 62.510 61.300 0.153 0.000 1.392 158 I CB -1.140 37.013 38.000 0.255 0.000 1.065 158 I HN 0.321 nan 8.210 nan 0.000 0.418 159 Q N 0.349 120.172 119.800 0.038 0.000 2.079 159 Q HA -0.175 4.147 4.340 -0.029 0.000 0.200 159 Q C 1.989 178.057 176.000 0.114 0.000 0.974 159 Q CA 1.588 57.376 55.803 -0.025 0.000 0.840 159 Q CB -0.179 28.435 28.738 -0.207 0.000 0.898 159 Q HN 0.607 nan 8.270 nan 0.000 0.430 160 N N 0.249 118.998 118.700 0.082 0.000 2.166 160 N HA -0.140 4.583 4.740 -0.029 0.000 0.186 160 N C 1.728 177.318 175.510 0.133 0.000 1.019 160 N CA 0.735 53.838 53.050 0.089 0.000 0.856 160 N CB -0.094 38.425 38.487 0.053 0.000 0.993 160 N HN 0.195 nan 8.380 nan 0.000 0.426 161 A N 0.647 123.559 122.820 0.153 0.000 1.902 161 A HA -0.213 4.089 4.320 -0.029 0.000 0.217 161 A C 1.998 179.801 177.584 0.365 0.000 1.181 161 A CA 1.134 53.297 52.037 0.210 0.000 0.623 161 A CB -0.939 18.138 19.000 0.128 0.000 0.818 161 A HN 0.485 nan 8.150 nan 0.000 0.443 162 Y N 1.322 121.777 120.300 0.259 0.000 2.145 162 Y HA -0.221 4.311 4.550 -0.030 0.000 0.286 162 Y C 1.746 177.727 175.900 0.136 0.000 1.145 162 Y CA 2.073 60.334 58.100 0.268 0.000 1.148 162 Y CB -0.192 38.456 38.460 0.314 0.000 0.981 162 Y HN 0.362 nan 8.280 nan 0.000 0.507 163 D N 0.096 120.588 120.400 0.153 0.000 2.265 163 D HA -0.158 4.464 4.640 -0.029 0.000 0.208 163 D C 1.325 177.580 176.300 -0.075 0.000 0.977 163 D CA 1.276 55.293 54.000 0.028 0.000 0.871 163 D CB -0.211 40.642 40.800 0.087 0.000 0.925 163 D HN 0.461 nan 8.370 nan 0.000 0.485 164 R N 0.316 120.795 120.500 -0.035 0.000 2.586 164 R HA 0.163 4.485 4.340 -0.029 0.000 0.336 164 R C 1.766 177.917 176.300 -0.247 0.000 1.060 164 R CA -0.208 55.861 56.100 -0.052 0.000 1.079 164 R CB 0.413 30.761 30.300 0.079 0.000 1.317 164 R HN 0.181 nan 8.270 nan 0.000 0.568 165 R N 1.378 121.536 120.500 -0.569 0.000 2.170 165 R HA -0.237 4.085 4.340 -0.029 0.000 0.242 165 R C 1.772 177.429 176.300 -1.070 0.000 1.145 165 R CA 1.806 57.072 56.100 -1.390 0.000 0.984 165 R CB -0.552 29.169 30.300 -0.965 0.000 0.869 165 R HN 0.230 nan 8.270 nan 0.000 0.455 166 R N 1.392 121.561 120.500 -0.550 0.000 2.200 166 R HA -0.109 4.213 4.340 -0.029 0.000 0.234 166 R C 1.100 177.249 176.300 -0.252 0.000 1.127 166 R CA 1.833 57.719 56.100 -0.356 0.000 0.989 166 R CB -0.282 29.869 30.300 -0.247 0.000 0.869 166 R HN 0.446 nan 8.270 nan 0.000 0.459 167 E N 0.170 120.237 120.200 -0.222 0.000 2.427 167 E HA 0.007 4.339 4.350 -0.029 0.000 0.196 167 E C 0.059 176.732 176.600 0.123 0.000 1.028 167 E CA 0.816 57.217 56.400 0.003 0.000 0.864 167 E CB 0.052 29.825 29.700 0.121 0.000 0.813 167 E HN 0.486 nan 8.360 nan 0.000 0.514 168 F N -2.008 117.921 119.950 -0.035 0.000 3.470 168 F HA 0.490 4.999 4.527 -0.030 0.000 0.323 168 F C -0.924 174.860 175.800 -0.027 0.000 1.340 168 F CA -1.374 56.611 58.000 -0.026 0.000 0.997 168 F CB 0.783 39.770 39.000 -0.022 0.000 1.631 168 F HN -0.445 nan 8.300 nan 0.000 0.497 169 Q N 1.688 121.633 119.800 0.240 0.000 2.309 169 Q HA 0.669 4.992 4.340 -0.029 0.000 0.270 169 Q C -1.811 174.278 176.000 0.148 0.000 1.023 169 Q CA -0.392 55.460 55.803 0.082 0.000 0.758 169 Q CB 2.331 31.130 28.738 0.100 0.000 1.247 169 Q HN 0.742 nan 8.270 nan 0.000 0.455 170 L N 0.606 121.823 121.223 -0.010 0.000 2.641 170 L HA 0.569 4.891 4.340 -0.029 0.000 0.261 170 L C -0.667 176.208 176.870 0.009 0.000 0.926 170 L CA -0.119 54.760 54.840 0.066 0.000 0.917 170 L CB 2.090 44.252 42.059 0.172 0.000 1.361 170 L HN 0.615 nan 8.230 nan 0.000 0.417 171 G N 2.574 111.412 108.800 0.064 0.000 2.390 171 G HA2 0.392 4.335 3.960 -0.029 0.000 0.270 171 G HA3 0.392 4.335 3.960 -0.029 0.000 0.270 171 G C 0.492 175.462 174.900 0.118 0.000 1.211 171 G CA -0.197 44.939 45.100 0.059 0.000 0.842 171 G HN 0.727 nan 8.290 nan 0.000 0.519 172 E N 1.501 121.764 120.200 0.104 0.000 2.533 172 E HA -0.136 4.197 4.350 -0.029 0.000 0.201 172 E C 1.804 178.492 176.600 0.146 0.000 1.097 172 E CA 0.832 57.355 56.400 0.204 0.000 0.887 172 E CB -0.355 29.445 29.700 0.167 0.000 0.855 172 E HN 0.481 nan 8.360 nan 0.000 0.540 173 S N 0.543 116.308 115.700 0.109 0.000 2.496 173 S HA -0.064 4.389 4.470 -0.029 0.000 0.224 173 S C 2.112 176.813 174.600 0.167 0.000 0.996 173 S CA 0.537 58.790 58.200 0.088 0.000 0.927 173 S CB -0.510 62.755 63.200 0.108 0.000 0.774 173 S HN 0.274 nan 8.310 nan 0.000 0.524 174 V N 0.603 120.618 119.914 0.168 0.000 2.667 174 V HA 0.028 4.131 4.120 -0.029 0.000 0.252 174 V C 2.306 178.345 176.094 -0.091 0.000 1.065 174 V CA 1.816 64.189 62.300 0.121 0.000 1.083 174 V CB -0.869 30.997 31.823 0.072 0.000 0.692 174 V HN 0.483 nan 8.190 nan 0.000 0.468 175 K N -0.514 119.828 120.400 -0.096 0.000 2.025 175 K HA -0.232 4.071 4.320 -0.029 0.000 0.207 175 K C 2.236 178.737 176.600 -0.166 0.000 1.049 175 K CA 1.857 57.987 56.287 -0.260 0.000 0.933 175 K CB -0.595 31.809 32.500 -0.160 0.000 0.714 175 K HN 0.613 nan 8.250 nan 0.000 0.438 176 Y N 0.545 120.704 120.300 -0.234 0.000 2.151 176 Y HA -0.250 4.283 4.550 -0.029 0.000 0.284 176 Y C 1.482 177.136 175.900 -0.410 0.000 1.166 176 Y CA 1.936 59.829 58.100 -0.345 0.000 1.163 176 Y CB -0.382 37.773 38.460 -0.507 0.000 0.974 176 Y HN 0.069 nan 8.280 nan 0.000 0.511 177 F N -0.787 119.019 119.950 -0.240 0.000 2.293 177 F HA -0.086 4.422 4.527 -0.031 0.000 0.297 177 F C 2.134 177.725 175.800 -0.350 0.000 1.089 177 F CA 0.644 58.447 58.000 -0.328 0.000 1.377 177 F CB -0.312 38.595 39.000 -0.155 0.000 1.051 177 F HN -0.020 nan 8.300 nan 0.000 0.511 178 L N -0.236 120.794 121.223 -0.321 0.000 2.083 178 L HA -0.206 4.117 4.340 -0.029 0.000 0.209 178 L C 1.503 178.159 176.870 -0.357 0.000 1.083 178 L CA 1.066 55.523 54.840 -0.639 0.000 0.752 178 L CB -0.537 40.487 42.059 -1.725 0.000 0.899 178 L HN 0.069 nan 8.230 nan 0.000 0.433 179 D N -0.299 119.988 120.400 -0.188 0.000 2.363 179 D HA -0.069 4.553 4.640 -0.029 0.000 0.220 179 D C 0.998 177.238 176.300 -0.100 0.000 0.994 179 D CA 0.707 54.712 54.000 0.009 0.000 0.890 179 D CB 0.005 40.818 40.800 0.022 0.000 0.906 179 D HN 0.283 nan 8.370 nan 0.000 0.530 180 N N 0.122 118.705 118.700 -0.195 0.000 2.291 180 N HA 0.138 4.861 4.740 -0.029 0.000 0.244 180 N C 1.571 177.014 175.510 -0.113 0.000 1.216 180 N CA -0.080 52.857 53.050 -0.189 0.000 0.879 180 N CB 0.973 39.249 38.487 -0.351 0.000 1.167 180 N HN 0.149 nan 8.380 nan 0.000 0.515 181 L N 0.269 121.453 121.223 -0.065 0.000 2.129 181 L HA -0.212 4.111 4.340 -0.029 0.000 0.212 181 L C 1.627 178.481 176.870 -0.027 0.000 1.087 181 L CA 1.239 56.067 54.840 -0.020 0.000 0.757 181 L CB -0.169 41.884 42.059 -0.009 0.000 0.896 181 L HN 0.067 nan 8.230 nan 0.000 0.434 182 D N 0.609 120.990 120.400 -0.031 0.000 2.106 182 D HA -0.231 4.391 4.640 -0.029 0.000 0.191 182 D C 2.088 178.369 176.300 -0.031 0.000 0.997 182 D CA 1.925 55.911 54.000 -0.023 0.000 0.834 182 D CB -0.107 40.684 40.800 -0.015 0.000 0.956 182 D HN 0.512 nan 8.370 nan 0.000 0.448 183 K N 0.705 121.069 120.400 -0.060 0.000 2.296 183 K HA 0.017 4.319 4.320 -0.029 0.000 0.200 183 K C 2.182 178.621 176.600 -0.268 0.000 1.048 183 K CA 0.551 56.801 56.287 -0.062 0.000 0.966 183 K CB -0.204 32.295 32.500 -0.001 0.000 0.754 183 K HN 0.140 nan 8.250 nan 0.000 0.466 184 L N 0.878 121.858 121.223 -0.405 0.000 2.240 184 L HA 0.069 4.392 4.340 -0.029 0.000 0.211 184 L C 2.596 179.398 176.870 -0.114 0.000 1.106 184 L CA 0.971 55.395 54.840 -0.693 0.000 0.793 184 L CB -0.732 41.112 42.059 -0.358 0.000 0.927 184 L HN 0.466 nan 8.230 nan 0.000 0.446 185 G N 0.205 109.016 108.800 0.018 0.000 2.404 185 G HA2 -0.186 3.757 3.960 -0.029 0.000 0.215 185 G HA3 -0.186 3.757 3.960 -0.029 0.000 0.215 185 G C 0.876 175.829 174.900 0.089 0.000 1.174 185 G CA 0.256 45.408 45.100 0.087 0.000 0.780 185 G HN 0.110 nan 8.290 nan 0.000 0.537 186 V N 3.426 123.386 119.914 0.077 0.000 2.681 186 V HA 0.000 4.103 4.120 -0.029 0.000 0.306 186 V C -0.037 176.150 176.094 0.155 0.000 1.077 186 V CA -0.387 61.974 62.300 0.101 0.000 1.224 186 V CB 1.366 33.251 31.823 0.102 0.000 0.879 186 V HN 0.243 nan 8.190 nan 0.000 0.494 187 P HA -0.197 nan 4.420 nan 0.000 0.217 187 P C 0.546 177.935 177.300 0.147 0.000 1.158 187 P CA 1.922 65.098 63.100 0.126 0.000 0.887 187 P CB -0.095 31.654 31.700 0.082 0.000 0.792 188 D N -1.614 118.864 120.400 0.129 0.000 2.889 188 D HA -0.042 4.580 4.640 -0.029 0.000 0.243 188 D C 0.001 176.377 176.300 0.128 0.000 1.270 188 D CA -1.123 52.940 54.000 0.105 0.000 0.838 188 D CB -1.619 39.220 40.800 0.065 0.000 1.040 188 D HN 0.267 nan 8.370 nan 0.000 0.480 189 Y N 0.936 121.273 120.300 0.062 0.000 2.465 189 Y HA 0.301 4.835 4.550 -0.027 0.000 0.331 189 Y C -0.463 175.440 175.900 0.004 0.000 1.102 189 Y CA -0.227 57.901 58.100 0.047 0.000 1.358 189 Y CB 0.450 38.964 38.460 0.091 0.000 1.213 189 Y HN -0.008 nan 8.280 nan 0.000 0.525 190 I N 9.407 129.576 120.570 -0.669 0.000 2.410 190 I HA 0.297 4.449 4.170 -0.029 0.000 0.286 190 I C -2.341 173.246 176.117 -0.883 0.000 1.009 190 I CA -2.451 58.440 61.300 -0.681 0.000 1.111 190 I CB 1.812 39.647 38.000 -0.276 0.000 1.262 190 I HN 0.563 nan 8.210 nan 0.000 0.443 191 P HA 0.001 nan 4.420 nan 0.000 0.262 191 P C -0.125 177.046 177.300 -0.215 0.000 1.182 191 P CA 0.084 62.920 63.100 -0.440 0.000 0.761 191 P CB 0.479 32.013 31.700 -0.276 0.000 0.795 192 S N 2.219 117.879 115.700 -0.067 0.000 2.641 192 S HA 0.080 4.533 4.470 -0.029 0.000 0.261 192 S C 1.344 175.863 174.600 -0.134 0.000 1.257 192 S CA -0.302 57.859 58.200 -0.064 0.000 0.983 192 S CB 0.484 63.691 63.200 0.011 0.000 0.990 192 S HN 0.515 nan 8.310 nan 0.000 0.572 193 Q N -0.294 119.427 119.800 -0.132 0.000 2.050 193 Q HA -0.207 4.115 4.340 -0.029 0.000 0.202 193 Q C 2.266 178.130 176.000 -0.227 0.000 0.980 193 Q CA 1.810 57.496 55.803 -0.196 0.000 0.840 193 Q CB -0.331 28.331 28.738 -0.128 0.000 0.898 193 Q HN 0.815 nan 8.270 nan 0.000 0.424 194 Q N 0.686 120.397 119.800 -0.149 0.000 2.181 194 Q HA -0.191 4.132 4.340 -0.029 0.000 0.205 194 Q C 1.109 177.005 176.000 -0.173 0.000 0.980 194 Q CA 2.036 57.736 55.803 -0.172 0.000 0.862 194 Q CB -0.134 28.539 28.738 -0.107 0.000 0.905 194 Q HN 0.429 nan 8.270 nan 0.000 0.429 195 D N -0.666 119.720 120.400 -0.023 0.000 2.097 195 D HA -0.121 4.501 4.640 -0.029 0.000 0.197 195 D C 1.689 177.968 176.300 -0.036 0.000 0.984 195 D CA 0.916 55.019 54.000 0.171 0.000 0.826 195 D CB -0.194 40.773 40.800 0.278 0.000 0.973 195 D HN 0.252 nan 8.370 nan 0.000 0.460 196 I N 0.743 121.094 120.570 -0.365 0.000 2.208 196 I HA -0.217 3.935 4.170 -0.029 0.000 0.245 196 I C 2.362 178.100 176.117 -0.631 0.000 1.097 196 I CA 0.887 61.673 61.300 -0.858 0.000 1.363 196 I CB -0.394 36.828 38.000 -1.296 0.000 1.051 196 I HN 0.015 nan 8.210 nan 0.000 0.413 197 L N -1.082 119.874 121.223 -0.445 0.000 2.141 197 L HA -0.188 4.135 4.340 -0.029 0.000 0.209 197 L C 2.295 179.031 176.870 -0.224 0.000 1.094 197 L CA 1.060 55.705 54.840 -0.325 0.000 0.763 197 L CB -0.419 41.465 42.059 -0.292 0.000 0.908 197 L HN 0.233 nan 8.230 nan 0.000 0.437 198 L N -0.474 120.627 121.223 -0.203 0.000 2.270 198 L HA 0.128 4.450 4.340 -0.029 0.000 0.210 198 L C 1.482 178.436 176.870 0.139 0.000 1.104 198 L CA -0.212 54.546 54.840 -0.136 0.000 0.804 198 L CB -0.278 41.507 42.059 -0.457 0.000 0.937 198 L HN 0.103 nan 8.230 nan 0.000 0.450 199 A N 0.759 123.702 122.820 0.205 0.000 2.565 199 A HA 0.120 4.423 4.320 -0.029 0.000 0.237 199 A C 0.312 177.976 177.584 0.133 0.000 1.053 199 A CA 0.213 52.372 52.037 0.204 0.000 0.755 199 A CB -0.042 19.046 19.000 0.147 0.000 0.980 199 A HN 0.267 nan 8.150 nan 0.000 0.506 200 R N 2.022 122.593 120.500 0.118 0.000 2.288 200 R HA 0.446 4.768 4.340 -0.029 0.000 0.326 200 R C -0.798 175.534 176.300 0.054 0.000 0.959 200 R CA -0.088 56.059 56.100 0.079 0.000 0.834 200 R CB 0.471 30.820 30.300 0.082 0.000 1.157 200 R HN 0.733 nan 8.270 nan 0.000 0.470 201 R N 5.226 125.753 120.500 0.045 0.000 2.480 201 R HA 0.419 4.741 4.340 -0.029 0.000 0.306 201 R C -2.300 174.003 176.300 0.004 0.000 0.958 201 R CA -2.001 54.111 56.100 0.020 0.000 0.861 201 R CB 1.650 31.957 30.300 0.011 0.000 1.171 201 R HN 0.540 nan 8.270 nan 0.000 0.445 202 P HA 0.041 nan 4.420 nan 0.000 0.269 202 P C -0.455 176.826 177.300 -0.031 0.000 1.217 202 P CA 0.020 63.121 63.100 0.001 0.000 0.783 202 P CB 0.555 32.265 31.700 0.016 0.000 0.898 203 T N 2.647 117.175 114.554 -0.043 0.000 3.336 203 T HA 0.189 4.521 4.350 -0.029 0.000 0.384 203 T C -0.336 174.348 174.700 -0.027 0.000 1.704 203 T CA -0.720 61.313 62.100 -0.112 0.000 1.334 203 T CB -0.194 68.575 68.868 -0.165 0.000 1.131 203 T HN 0.144 nan 8.240 nan 0.000 0.684 204 K N 2.349 122.758 120.400 0.014 0.000 2.263 204 K HA 0.670 4.972 4.320 -0.029 0.000 0.282 204 K C 0.667 177.323 176.600 0.095 0.000 1.089 204 K CA -0.437 55.884 56.287 0.057 0.000 0.907 204 K CB 0.947 33.480 32.500 0.055 0.000 1.148 204 K HN 0.746 nan 8.250 nan 0.000 0.470 205 G N 2.055 110.921 108.800 0.110 0.000 2.353 205 G HA2 -0.035 3.908 3.960 -0.029 0.000 0.615 205 G HA3 -0.035 3.908 3.960 -0.029 0.000 0.615 205 G C -1.322 173.690 174.900 0.188 0.000 1.280 205 G CA -1.149 44.042 45.100 0.152 0.000 1.000 205 G HN 0.404 nan 8.290 nan 0.000 0.516 206 I N 1.323 122.017 120.570 0.206 0.000 2.382 206 I HA 0.362 4.515 4.170 -0.029 0.000 0.286 206 I C -0.567 175.718 176.117 0.279 0.000 1.002 206 I CA -0.799 60.615 61.300 0.190 0.000 1.135 206 I CB 1.638 39.685 38.000 0.078 0.000 1.288 206 I HN 0.401 nan 8.210 nan 0.000 0.448 207 H N 4.646 123.733 119.070 0.029 0.000 2.467 207 H HA 0.427 4.967 4.556 -0.027 0.000 0.326 207 H C -0.590 174.776 175.328 0.063 0.000 1.094 207 H CA -0.484 55.593 56.048 0.050 0.000 1.253 207 H CB 1.258 31.055 29.762 0.058 0.000 1.439 207 H HN 0.494 nan 8.280 nan 0.000 0.479 208 E N 2.652 122.943 120.200 0.152 0.000 2.222 208 E HA 0.296 4.629 4.350 -0.029 0.000 0.267 208 E C -1.520 175.212 176.600 0.221 0.000 0.884 208 E CA -0.956 55.527 56.400 0.138 0.000 0.764 208 E CB 1.642 31.376 29.700 0.056 0.000 1.169 208 E HN 0.518 nan 8.360 nan 0.000 0.413 209 Y N 3.225 123.591 120.300 0.109 0.000 2.373 209 Y HA 0.307 4.851 4.550 -0.009 0.000 0.336 209 Y C -1.397 174.625 175.900 0.205 0.000 0.979 209 Y CA -0.966 57.220 58.100 0.143 0.000 1.080 209 Y CB 1.377 39.934 38.460 0.161 0.000 1.190 209 Y HN 0.435 nan 8.280 nan 0.000 0.446 210 D N 7.047 127.143 120.400 -0.506 0.000 2.193 210 D HA 0.418 5.041 4.640 -0.029 0.000 0.244 210 D C -0.829 175.222 176.300 -0.416 0.000 1.064 210 D CA 0.318 54.098 54.000 -0.367 0.000 0.845 210 D CB 1.455 42.114 40.800 -0.236 0.000 1.148 210 D HN 0.426 nan 8.370 nan 0.000 0.464 211 F N -1.299 118.483 119.950 -0.279 0.000 2.745 211 F HA 0.627 5.111 4.527 -0.072 0.000 0.316 211 F C -0.819 174.989 175.800 0.013 0.000 1.155 211 F CA -1.098 56.801 58.000 -0.168 0.000 0.937 211 F CB 1.494 40.430 39.000 -0.107 0.000 1.361 211 F HN 0.003 nan 8.300 nan 0.000 0.472 212 E N 0.940 121.270 120.200 0.216 0.000 2.317 212 E HA 0.719 5.052 4.350 -0.029 0.000 0.270 212 E C -1.541 175.168 176.600 0.181 0.000 0.885 212 E CA -0.913 55.584 56.400 0.161 0.000 0.760 212 E CB 3.328 33.080 29.700 0.086 0.000 1.227 212 E HN 0.608 nan 8.360 nan 0.000 0.434 213 I N 2.264 122.939 120.570 0.176 0.000 2.529 213 I HA 0.170 4.322 4.170 -0.029 0.000 0.284 213 I C -0.887 175.303 176.117 0.122 0.000 1.088 213 I CA -0.783 60.571 61.300 0.090 0.000 1.062 213 I CB 1.483 39.443 38.000 -0.067 0.000 1.218 213 I HN 0.508 nan 8.210 nan 0.000 0.442 214 K N 4.698 125.146 120.400 0.081 0.000 3.278 214 K HA -0.234 4.069 4.320 -0.029 0.000 0.270 214 K C 0.317 176.948 176.600 0.051 0.000 0.955 214 K CA 0.441 56.764 56.287 0.060 0.000 0.723 214 K CB -1.173 31.360 32.500 0.054 0.000 1.382 214 K HN 0.778 nan 8.250 nan 0.000 0.461 215 N N -2.537 116.191 118.700 0.047 0.000 2.800 215 N HA -0.176 4.546 4.740 -0.029 0.000 0.250 215 N C -0.866 174.648 175.510 0.007 0.000 1.078 215 N CA 1.358 54.421 53.050 0.022 0.000 0.804 215 N CB -0.768 37.724 38.487 0.009 0.000 1.135 215 N HN 0.187 nan 8.380 nan 0.000 0.565 216 V N 2.145 122.084 119.914 0.040 0.000 2.334 216 V HA 0.339 4.442 4.120 -0.029 0.000 0.281 216 V C -1.814 174.251 176.094 -0.048 0.000 1.016 216 V CA -1.309 60.969 62.300 -0.037 0.000 0.832 216 V CB 1.863 33.663 31.823 -0.038 0.000 0.999 216 V HN -0.052 nan 8.190 nan 0.000 0.439 217 P HA 0.243 nan 4.420 nan 0.000 0.268 217 P C -1.124 175.965 177.300 -0.351 0.000 1.204 217 P CA 0.133 63.133 63.100 -0.167 0.000 0.768 217 P CB 0.597 32.201 31.700 -0.160 0.000 0.842 218 F N 1.993 121.666 119.950 -0.462 0.000 2.563 218 F HA 0.512 5.014 4.527 -0.040 0.000 0.316 218 F C 0.697 176.137 175.800 -0.600 0.000 1.076 218 F CA -0.534 57.081 58.000 -0.642 0.000 0.921 218 F CB 2.864 41.076 39.000 -1.313 0.000 1.209 218 F HN 0.164 nan 8.300 nan 0.000 0.462 219 K N 4.644 124.939 120.400 -0.175 0.000 2.613 219 K HA 0.493 4.795 4.320 -0.029 0.000 0.248 219 K C -1.681 174.949 176.600 0.051 0.000 0.959 219 K CA -0.500 55.736 56.287 -0.085 0.000 0.855 219 K CB 1.565 34.016 32.500 -0.082 0.000 1.143 219 K HN 0.827 nan 8.250 nan 0.000 0.437 220 M N 4.795 124.511 119.600 0.194 0.000 2.268 220 M HA 0.341 4.803 4.480 -0.029 0.000 0.344 220 M C -1.348 175.055 176.300 0.171 0.000 1.106 220 M CA -0.855 54.599 55.300 0.257 0.000 1.010 220 M CB 1.610 34.492 32.600 0.470 0.000 1.649 220 M HN 0.306 nan 8.290 nan 0.000 0.443 221 V N 3.552 123.506 119.914 0.066 0.000 2.495 221 V HA 0.392 4.494 4.120 -0.029 0.000 0.298 221 V C -1.017 175.058 176.094 -0.031 0.000 1.031 221 V CA -0.642 61.664 62.300 0.010 0.000 0.871 221 V CB 1.875 33.650 31.823 -0.080 0.000 0.988 221 V HN 0.787 nan 8.190 nan 0.000 0.432 222 D N 3.830 124.238 120.400 0.013 0.000 2.408 222 D HA 0.618 5.240 4.640 -0.029 0.000 0.243 222 D C -0.771 175.506 176.300 -0.037 0.000 1.075 222 D CA -0.110 53.873 54.000 -0.029 0.000 0.832 222 D CB 1.931 42.742 40.800 0.019 0.000 1.162 222 D HN 0.262 nan 8.370 nan 0.000 0.515 223 V N 2.225 122.084 119.914 -0.092 0.000 3.019 223 V HA 0.804 4.907 4.120 -0.029 0.000 0.317 223 V C 1.285 177.438 176.094 0.098 0.000 1.094 223 V CA -0.808 61.500 62.300 0.014 0.000 1.000 223 V CB 1.826 33.658 31.823 0.016 0.000 1.060 223 V HN 0.670 nan 8.190 nan 0.000 0.443 224 G N 0.266 109.180 108.800 0.190 0.000 2.569 224 G HA2 0.447 4.389 3.960 -0.029 0.000 0.249 224 G HA3 0.447 4.389 3.960 -0.029 0.000 0.249 224 G C 0.718 175.827 174.900 0.348 0.000 1.216 224 G CA 0.279 45.488 45.100 0.182 0.000 0.845 224 G HN 1.185 nan 8.290 nan 0.000 0.568 225 G N -0.451 108.494 108.800 0.242 0.000 3.377 225 G HA2 0.326 4.269 3.960 -0.029 0.000 0.257 225 G HA3 0.326 4.269 3.960 -0.029 0.000 0.257 225 G C 0.263 175.248 174.900 0.141 0.000 1.038 225 G CA -0.222 45.061 45.100 0.305 0.000 0.809 225 G HN 0.426 nan 8.290 nan 0.000 0.526 226 L N 0.921 122.196 121.223 0.086 0.000 2.439 226 L HA 0.392 4.714 4.340 -0.029 0.000 0.269 226 L C 1.894 178.754 176.870 -0.017 0.000 1.179 226 L CA -0.107 54.756 54.840 0.038 0.000 0.828 226 L CB 0.654 42.735 42.059 0.038 0.000 1.106 226 L HN 0.089 nan 8.230 nan 0.000 0.467 227 R N 0.551 121.034 120.500 -0.028 0.000 2.113 227 R HA -0.224 4.099 4.340 -0.029 0.000 0.244 227 R C 1.994 178.245 176.300 -0.082 0.000 1.142 227 R CA 1.920 57.977 56.100 -0.071 0.000 0.953 227 R CB -0.378 29.901 30.300 -0.035 0.000 0.860 227 R HN 0.916 nan 8.270 nan 0.000 0.438 228 S N 0.228 115.907 115.700 -0.035 0.000 2.447 228 S HA -0.114 4.338 4.470 -0.029 0.000 0.233 228 S C 1.541 176.132 174.600 -0.015 0.000 1.006 228 S CA 1.063 59.252 58.200 -0.019 0.000 0.957 228 S CB -0.024 63.179 63.200 0.005 0.000 0.773 228 S HN 0.397 nan 8.310 nan 0.000 0.507 229 E N 1.145 121.335 120.200 -0.017 0.000 2.170 229 E HA 0.104 4.436 4.350 -0.029 0.000 0.191 229 E C 2.228 178.805 176.600 -0.039 0.000 0.981 229 E CA 0.208 56.623 56.400 0.026 0.000 0.830 229 E CB -0.073 29.679 29.700 0.087 0.000 0.775 229 E HN 0.490 nan 8.360 nan 0.000 0.470 230 R N 1.526 121.840 120.500 -0.310 0.000 2.200 230 R HA -0.162 4.160 4.340 -0.029 0.000 0.234 230 R C 2.159 178.230 176.300 -0.382 0.000 1.127 230 R CA 1.399 56.954 56.100 -0.908 0.000 0.989 230 R CB -0.374 29.227 30.300 -1.166 0.000 0.869 230 R HN 0.168 nan 8.270 nan 0.000 0.459 231 K N 0.526 120.870 120.400 -0.093 0.000 2.442 231 K HA -0.109 4.193 4.320 -0.029 0.000 0.198 231 K C 1.421 178.228 176.600 0.345 0.000 1.044 231 K CA 1.126 57.468 56.287 0.093 0.000 0.948 231 K CB 0.085 32.630 32.500 0.074 0.000 0.762 231 K HN 0.086 nan 8.250 nan 0.000 0.472 232 R N -0.594 120.083 120.500 0.296 0.000 2.312 232 R HA 0.029 4.351 4.340 -0.029 0.000 0.205 232 R C 0.962 177.494 176.300 0.386 0.000 0.904 232 R CA 0.083 56.370 56.100 0.313 0.000 1.052 232 R CB 0.033 30.454 30.300 0.202 0.000 1.014 232 R HN 0.297 nan 8.270 nan 0.000 0.503 233 W N 1.175 122.626 121.300 0.251 0.000 2.364 233 W HA -0.196 4.449 4.660 -0.026 0.000 0.281 233 W C 1.777 178.533 176.519 0.394 0.000 1.219 233 W CA 0.627 58.119 57.345 0.246 0.000 1.220 233 W CB -0.819 28.846 29.460 0.343 0.000 1.127 233 W HN 0.128 nan 8.180 nan 0.000 0.556 234 F N 0.121 120.398 119.950 0.545 0.000 2.502 234 F HA 0.052 4.564 4.527 -0.025 0.000 0.298 234 F C 1.563 177.589 175.800 0.377 0.000 1.111 234 F CA 1.167 59.480 58.000 0.522 0.000 1.445 234 F CB -0.972 38.212 39.000 0.306 0.000 1.081 234 F HN -0.100 nan 8.300 nan 0.000 0.558 235 E N -0.036 119.854 120.200 -0.516 0.000 2.358 235 E HA -0.048 4.284 4.350 -0.029 0.000 0.195 235 E C 1.248 177.756 176.600 -0.154 0.000 1.010 235 E CA 0.799 56.911 56.400 -0.480 0.000 0.856 235 E CB -0.157 29.250 29.700 -0.488 0.000 0.795 235 E HN 0.535 nan 8.360 nan 0.000 0.504 236 C N -0.234 119.002 119.300 -0.106 0.000 2.974 236 C HA 0.241 4.683 4.460 -0.029 0.000 0.282 236 C C 1.247 176.106 174.990 -0.218 0.000 1.292 236 C CA -0.608 58.302 59.018 -0.180 0.000 1.710 236 C CB -1.169 26.403 27.740 -0.280 0.000 2.036 236 C HN 0.306 nan 8.230 nan 0.000 0.629 237 F N 1.096 121.056 119.950 0.017 0.000 2.811 237 F HA 0.089 4.602 4.527 -0.024 0.000 0.301 237 F C 0.842 176.670 175.800 0.047 0.000 1.151 237 F CA 0.520 58.543 58.000 0.038 0.000 1.412 237 F CB -0.170 38.927 39.000 0.162 0.000 1.113 237 F HN 0.229 nan 8.300 nan 0.000 0.579 238 D N 0.402 120.895 120.400 0.154 0.000 2.343 238 D HA 0.079 4.701 4.640 -0.029 0.000 0.255 238 D C 0.744 177.076 176.300 0.054 0.000 1.187 238 D CA 0.396 54.460 54.000 0.107 0.000 0.875 238 D CB 1.022 41.862 40.800 0.066 0.000 1.136 238 D HN 0.022 nan 8.370 nan 0.000 0.469 239 S N -0.258 115.479 115.700 0.061 0.000 3.586 239 S HA -0.151 4.301 4.470 -0.029 0.000 0.309 239 S C 0.377 174.977 174.600 0.001 0.000 1.195 239 S CA -0.004 58.210 58.200 0.023 0.000 0.895 239 S CB -1.519 61.678 63.200 -0.005 0.000 0.983 239 S HN 0.395 nan 8.310 nan 0.000 0.563 240 V N 1.811 121.738 119.914 0.021 0.000 2.521 240 V HA 0.156 4.258 4.120 -0.029 0.000 0.286 240 V C 1.662 177.748 176.094 -0.013 0.000 1.034 240 V CA 0.655 62.941 62.300 -0.023 0.000 1.045 240 V CB 1.151 32.947 31.823 -0.045 0.000 0.974 240 V HN 0.596 nan 8.190 nan 0.000 0.480 241 T N 2.326 116.856 114.554 -0.040 0.000 2.939 241 T HA 0.058 4.390 4.350 -0.029 0.000 0.254 241 T C 0.721 175.407 174.700 -0.023 0.000 1.041 241 T CA 0.952 63.031 62.100 -0.036 0.000 1.142 241 T CB 0.259 69.085 68.868 -0.071 0.000 0.874 241 T HN 0.631 nan 8.240 nan 0.000 0.452 242 S N -0.549 115.131 115.700 -0.034 0.000 2.550 242 S HA 0.677 5.130 4.470 -0.029 0.000 0.270 242 S C -1.967 172.593 174.600 -0.066 0.000 1.145 242 S CA -0.867 57.316 58.200 -0.028 0.000 0.852 242 S CB 1.027 64.219 63.200 -0.012 0.000 1.119 242 S HN 0.240 nan 8.310 nan 0.000 0.465 243 I N 3.270 123.796 120.570 -0.072 0.000 2.436 243 I HA 0.440 4.592 4.170 -0.029 0.000 0.289 243 I C -0.964 175.073 176.117 -0.133 0.000 1.010 243 I CA -0.685 60.544 61.300 -0.118 0.000 1.098 243 I CB 1.774 39.718 38.000 -0.094 0.000 1.266 243 I HN 0.476 nan 8.210 nan 0.000 0.434 244 L N 6.444 127.520 121.223 -0.245 0.000 2.276 244 L HA 0.399 4.721 4.340 -0.029 0.000 0.286 244 L C -0.822 175.819 176.870 -0.382 0.000 1.024 244 L CA -0.429 54.123 54.840 -0.481 0.000 0.826 244 L CB 1.019 42.656 42.059 -0.704 0.000 1.211 244 L HN 0.466 nan 8.230 nan 0.000 0.422 245 F N 4.588 124.321 119.950 -0.361 0.000 2.371 245 F HA 0.438 4.948 4.527 -0.028 0.000 0.363 245 F C -0.427 175.252 175.800 -0.202 0.000 1.122 245 F CA -0.482 57.416 58.000 -0.169 0.000 1.129 245 F CB 0.774 39.824 39.000 0.083 0.000 1.173 245 F HN 0.234 nan 8.300 nan 0.000 0.489 246 L N 6.157 127.144 121.223 -0.393 0.000 2.325 246 L HA 0.644 4.966 4.340 -0.029 0.000 0.279 246 L C -0.731 176.049 176.870 -0.151 0.000 1.054 246 L CA -0.581 54.164 54.840 -0.158 0.000 0.804 246 L CB 1.691 43.686 42.059 -0.106 0.000 1.200 246 L HN 0.313 nan 8.230 nan 0.000 0.436 247 V N 0.944 120.848 119.914 -0.017 0.000 2.686 247 V HA 0.341 4.444 4.120 -0.029 0.000 0.306 247 V C -0.258 175.871 176.094 0.059 0.000 1.065 247 V CA -0.770 61.546 62.300 0.027 0.000 0.894 247 V CB 2.096 33.898 31.823 -0.036 0.000 1.004 247 V HN 0.715 nan 8.190 nan 0.000 0.424 248 S N 2.373 118.118 115.700 0.075 0.000 2.423 248 S HA 0.100 4.552 4.470 -0.029 0.000 0.302 248 S C 1.506 176.164 174.600 0.096 0.000 1.143 248 S CA 0.046 58.286 58.200 0.067 0.000 1.080 248 S CB 0.438 63.663 63.200 0.043 0.000 1.081 248 S HN 1.077 nan 8.310 nan 0.000 0.522 249 S N 3.467 119.230 115.700 0.106 0.000 2.465 249 S HA -0.112 4.341 4.470 -0.029 0.000 0.241 249 S C 1.485 176.188 174.600 0.172 0.000 1.000 249 S CA 1.028 59.312 58.200 0.141 0.000 0.964 249 S CB -0.463 62.818 63.200 0.135 0.000 0.763 249 S HN 0.868 nan 8.310 nan 0.000 0.512 250 S N 1.131 116.892 115.700 0.102 0.000 2.572 250 S HA 0.160 4.613 4.470 -0.029 0.000 0.228 250 S C 1.088 175.597 174.600 -0.152 0.000 0.963 250 S CA -0.076 58.151 58.200 0.044 0.000 0.939 250 S CB -0.422 62.769 63.200 -0.015 0.000 0.804 250 S HN 0.836 nan 8.310 nan 0.000 0.480 251 E N 1.196 121.365 120.200 -0.052 0.000 2.476 251 E HA 0.031 4.364 4.350 -0.029 0.000 0.191 251 E C 1.198 177.725 176.600 -0.122 0.000 1.064 251 E CA -0.243 56.088 56.400 -0.115 0.000 0.866 251 E CB -0.712 28.988 29.700 0.000 0.000 0.952 251 E HN 0.721 nan 8.360 nan 0.000 0.492 252 F N 2.259 122.191 119.950 -0.030 0.000 2.333 252 F HA -0.068 4.442 4.527 -0.030 0.000 0.300 252 F C 1.366 177.005 175.800 -0.269 0.000 1.083 252 F CA 1.013 59.036 58.000 0.039 0.000 1.395 252 F CB -0.226 38.832 39.000 0.097 0.000 1.056 252 F HN 0.009 nan 8.300 nan 0.000 0.529 253 D N -0.419 119.341 120.400 -1.065 0.000 2.363 253 D HA 0.063 4.686 4.640 -0.029 0.000 0.214 253 D C 0.137 176.091 176.300 -0.576 0.000 1.093 253 D CA -0.108 53.137 54.000 -1.257 0.000 0.837 253 D CB -0.335 39.720 40.800 -1.241 0.000 0.948 253 D HN 0.484 nan 8.370 nan 0.000 0.507 254 Q N 0.026 119.612 119.800 -0.357 0.000 2.297 254 Q HA 0.586 4.909 4.340 -0.029 0.000 0.269 254 Q C -0.265 175.690 176.000 -0.074 0.000 1.051 254 Q CA -1.236 54.451 55.803 -0.194 0.000 0.869 254 Q CB 3.023 31.648 28.738 -0.188 0.000 1.346 254 Q HN 0.114 nan 8.270 nan 0.000 0.457 255 V N -1.729 118.158 119.914 -0.044 0.000 2.919 255 V HA 0.555 4.658 4.120 -0.029 0.000 0.316 255 V C -0.248 175.850 176.094 0.007 0.000 1.077 255 V CA -1.180 61.122 62.300 0.004 0.000 0.977 255 V CB 1.021 32.853 31.823 0.015 0.000 1.039 255 V HN 0.670 nan 8.190 nan 0.000 0.441 256 L N 2.207 123.447 121.223 0.029 0.000 2.499 256 L HA 0.150 4.473 4.340 -0.029 0.000 0.281 256 L C 1.609 178.496 176.870 0.027 0.000 1.234 256 L CA 0.268 55.127 54.840 0.032 0.000 0.839 256 L CB 0.415 42.500 42.059 0.042 0.000 1.104 256 L HN 0.899 nan 8.230 nan 0.000 0.500 257 M N 0.561 120.178 119.600 0.029 0.000 2.388 257 M HA -0.083 4.379 4.480 -0.029 0.000 0.265 257 M C 1.619 177.939 176.300 0.033 0.000 1.088 257 M CA 1.242 56.561 55.300 0.032 0.000 1.134 257 M CB 0.181 32.801 32.600 0.034 0.000 1.384 257 M HN 0.637 nan 8.290 nan 0.000 0.447 258 E N 1.244 121.463 120.200 0.031 0.000 2.012 258 E HA -0.168 4.164 4.350 -0.029 0.000 0.197 258 E C 0.246 176.862 176.600 0.026 0.000 1.007 258 E CA 1.758 58.175 56.400 0.027 0.000 0.816 258 E CB -0.166 29.548 29.700 0.023 0.000 0.762 258 E HN 0.667 nan 8.360 nan 0.000 0.451 259 D N -1.080 119.337 120.400 0.028 0.000 2.505 259 D HA 0.170 4.792 4.640 -0.029 0.000 0.250 259 D C -0.705 175.613 176.300 0.030 0.000 1.164 259 D CA -0.590 53.427 54.000 0.027 0.000 0.870 259 D CB 0.971 41.786 40.800 0.025 0.000 1.160 259 D HN -0.148 nan 8.370 nan 0.000 0.549 260 R N 2.229 122.747 120.500 0.031 0.000 4.739 260 R HA 0.043 4.366 4.340 -0.029 0.000 0.203 260 R C 0.192 176.510 176.300 0.031 0.000 2.125 260 R CA 0.184 56.303 56.100 0.032 0.000 1.743 260 R CB -0.062 30.261 30.300 0.038 0.000 1.271 260 R HN 0.468 nan 8.270 nan 0.000 0.746 261 Q N -0.767 119.052 119.800 0.030 0.000 2.043 261 Q HA 0.116 4.438 4.340 -0.029 0.000 0.219 261 Q C -0.619 175.401 176.000 0.034 0.000 0.762 261 Q CA 0.512 56.333 55.803 0.030 0.000 0.943 261 Q CB 1.402 30.156 28.738 0.026 0.000 1.194 261 Q HN 0.033 nan 8.270 nan 0.000 0.447 262 T N 1.096 115.674 114.554 0.039 0.000 2.771 262 T HA 0.301 4.633 4.350 -0.029 0.000 0.281 262 T C -0.497 174.241 174.700 0.063 0.000 0.982 262 T CA -0.609 61.522 62.100 0.051 0.000 0.978 262 T CB 0.892 69.792 68.868 0.053 0.000 0.930 262 T HN 0.189 nan 8.240 nan 0.000 0.447 263 N N 2.588 121.336 118.700 0.080 0.000 2.458 263 N HA 0.008 4.731 4.740 -0.029 0.000 0.258 263 N C 1.358 176.950 175.510 0.136 0.000 1.219 263 N CA 0.002 53.118 53.050 0.110 0.000 0.902 263 N CB 0.637 39.208 38.487 0.140 0.000 1.076 263 N HN 0.526 nan 8.380 nan 0.000 0.455 264 R N 2.141 122.711 120.500 0.117 0.000 2.073 264 R HA -0.171 4.152 4.340 -0.029 0.000 0.234 264 R C 1.812 178.218 176.300 0.177 0.000 1.134 264 R CA 1.009 57.180 56.100 0.120 0.000 0.952 264 R CB -0.473 29.868 30.300 0.067 0.000 0.850 264 R HN 0.537 nan 8.270 nan 0.000 0.433 265 L N 1.158 122.517 121.223 0.227 0.000 2.046 265 L HA -0.134 4.188 4.340 -0.029 0.000 0.208 265 L C 1.952 178.925 176.870 0.171 0.000 1.077 265 L CA 1.978 56.947 54.840 0.215 0.000 0.747 265 L CB -0.908 41.263 42.059 0.187 0.000 0.896 265 L HN 0.076 nan 8.230 nan 0.000 0.432 266 T N -0.571 114.137 114.554 0.256 0.000 2.684 266 T HA -0.243 4.090 4.350 -0.029 0.000 0.267 266 T C 1.723 176.509 174.700 0.143 0.000 1.036 266 T CA 1.712 63.931 62.100 0.200 0.000 1.148 266 T CB -0.207 68.797 68.868 0.227 0.000 0.863 266 T HN 0.454 nan 8.240 nan 0.000 0.436 267 E N 1.075 121.371 120.200 0.159 0.000 2.051 267 E HA -0.093 4.239 4.350 -0.029 0.000 0.192 267 E C 2.399 179.136 176.600 0.228 0.000 0.991 267 E CA 1.471 57.967 56.400 0.160 0.000 0.799 267 E CB -0.423 29.362 29.700 0.142 0.000 0.748 267 E HN 0.321 nan 8.360 nan 0.000 0.449 268 S N 0.063 115.929 115.700 0.277 0.000 2.359 268 S HA -0.158 4.294 4.470 -0.029 0.000 0.224 268 S C 1.922 176.806 174.600 0.474 0.000 1.035 268 S CA 1.374 59.852 58.200 0.463 0.000 1.018 268 S CB -0.417 63.108 63.200 0.541 0.000 0.876 268 S HN 0.255 nan 8.310 nan 0.000 0.448 269 L N 1.675 122.974 121.223 0.126 0.000 2.042 269 L HA -0.150 4.172 4.340 -0.029 0.000 0.210 269 L C 2.137 179.061 176.870 0.091 0.000 1.076 269 L CA 0.996 55.758 54.840 -0.131 0.000 0.749 269 L CB -0.631 41.212 42.059 -0.362 0.000 0.893 269 L HN 0.240 nan 8.230 nan 0.000 0.432 270 N N -0.100 118.674 118.700 0.124 0.000 2.331 270 N HA -0.069 4.653 4.740 -0.029 0.000 0.180 270 N C 1.848 177.474 175.510 0.193 0.000 1.019 270 N CA 1.102 54.228 53.050 0.127 0.000 0.881 270 N CB -0.099 38.451 38.487 0.105 0.000 0.972 270 N HN 0.349 nan 8.380 nan 0.000 0.435 271 I N -0.359 120.398 120.570 0.311 0.000 2.193 271 I HA -0.217 3.936 4.170 -0.029 0.000 0.240 271 I C 1.984 178.357 176.117 0.426 0.000 1.084 271 I CA 0.734 62.292 61.300 0.432 0.000 1.365 271 I CB -0.295 38.090 38.000 0.642 0.000 1.064 271 I HN -0.047 nan 8.210 nan 0.000 0.410 272 F N 2.116 122.152 119.950 0.144 0.000 2.120 272 F HA -0.280 4.229 4.527 -0.031 0.000 0.300 272 F C 2.604 178.346 175.800 -0.097 0.000 1.095 272 F CA 1.896 59.682 58.000 -0.356 0.000 1.249 272 F CB -0.303 38.461 39.000 -0.393 0.000 0.995 272 F HN 0.065 nan 8.300 nan 0.000 0.480 273 E N -0.111 120.133 120.200 0.073 0.000 2.070 273 E HA -0.286 4.046 4.350 -0.029 0.000 0.197 273 E C 2.255 178.827 176.600 -0.047 0.000 1.004 273 E CA 2.172 58.566 56.400 -0.009 0.000 0.805 273 E CB -0.730 28.997 29.700 0.045 0.000 0.744 273 E HN 0.488 nan 8.360 nan 0.000 0.451 274 T N -0.544 114.029 114.554 0.031 0.000 2.995 274 T HA -0.046 4.287 4.350 -0.029 0.000 0.269 274 T C 1.964 176.700 174.700 0.061 0.000 1.091 274 T CA 0.781 62.905 62.100 0.042 0.000 1.128 274 T CB -0.027 68.893 68.868 0.087 0.000 0.891 274 T HN 0.044 nan 8.240 nan 0.000 0.492 275 I N 0.756 121.378 120.570 0.086 0.000 2.296 275 I HA 0.074 4.226 4.170 -0.029 0.000 0.242 275 I C 2.683 178.832 176.117 0.053 0.000 1.087 275 I CA 0.653 62.073 61.300 0.200 0.000 1.393 275 I CB -1.350 36.784 38.000 0.223 0.000 1.093 275 I HN 0.200 nan 8.210 nan 0.000 0.421 276 V N 1.934 121.662 119.914 -0.311 0.000 2.720 276 V HA -0.165 3.938 4.120 -0.029 0.000 0.256 276 V C 1.627 177.615 176.094 -0.175 0.000 1.082 276 V CA 1.661 63.738 62.300 -0.371 0.000 1.101 276 V CB -0.520 30.801 31.823 -0.837 0.000 0.693 276 V HN 0.426 nan 8.190 nan 0.000 0.479 277 N N 0.422 119.040 118.700 -0.137 0.000 2.236 277 N HA 0.063 4.785 4.740 -0.029 0.000 0.196 277 N C 0.422 175.860 175.510 -0.121 0.000 1.114 277 N CA 0.002 52.990 53.050 -0.104 0.000 0.859 277 N CB -0.146 38.290 38.487 -0.086 0.000 0.982 277 N HN 0.413 nan 8.380 nan 0.000 0.493 278 N N 1.895 120.499 118.700 -0.159 0.000 2.405 278 N HA 0.083 4.806 4.740 -0.029 0.000 0.260 278 N C 0.994 176.309 175.510 -0.325 0.000 1.152 278 N CA 0.006 52.859 53.050 -0.329 0.000 0.948 278 N CB 0.697 38.796 38.487 -0.647 0.000 1.111 278 N HN 0.082 nan 8.380 nan 0.000 0.485 279 R N 2.268 122.622 120.500 -0.243 0.000 2.159 279 R HA -0.080 4.242 4.340 -0.029 0.000 0.237 279 R C 1.596 177.786 176.300 -0.183 0.000 1.131 279 R CA 0.930 56.932 56.100 -0.164 0.000 0.982 279 R CB -0.050 30.177 30.300 -0.121 0.000 0.868 279 R HN 0.402 nan 8.270 nan 0.000 0.453 280 V N 0.468 120.174 119.914 -0.346 0.000 2.568 280 V HA -0.208 3.895 4.120 -0.029 0.000 0.253 280 V C 1.455 177.521 176.094 -0.047 0.000 1.072 280 V CA 1.571 63.702 62.300 -0.282 0.000 1.084 280 V CB -0.473 31.072 31.823 -0.463 0.000 0.676 280 V HN 0.287 nan 8.190 nan 0.000 0.469 281 F N 0.208 120.129 119.950 -0.049 0.000 2.660 281 F HA 0.092 4.604 4.527 -0.026 0.000 0.297 281 F C 2.234 178.028 175.800 -0.009 0.000 1.132 281 F CA 0.043 58.035 58.000 -0.014 0.000 1.372 281 F CB -0.175 38.816 39.000 -0.016 0.000 1.003 281 F HN 0.213 nan 8.300 nan 0.000 0.524 282 S N 0.185 115.952 115.700 0.112 0.000 2.383 282 S HA -0.216 4.237 4.470 -0.029 0.000 0.229 282 S C 1.251 175.895 174.600 0.073 0.000 1.030 282 S CA 1.283 59.519 58.200 0.060 0.000 1.002 282 S CB -0.314 62.896 63.200 0.017 0.000 0.829 282 S HN 0.397 nan 8.310 nan 0.000 0.467 283 N N 1.041 119.794 118.700 0.089 0.000 2.238 283 N HA 0.290 5.013 4.740 -0.029 0.000 0.222 283 N C -0.791 174.771 175.510 0.087 0.000 1.133 283 N CA 0.021 53.116 53.050 0.076 0.000 0.854 283 N CB 0.985 39.507 38.487 0.059 0.000 1.041 283 N HN 0.270 nan 8.380 nan 0.000 0.510 284 V N 1.092 121.073 119.914 0.112 0.000 2.472 284 V HA 0.224 4.326 4.120 -0.029 0.000 0.290 284 V C 0.432 176.578 176.094 0.087 0.000 1.037 284 V CA -0.629 61.725 62.300 0.090 0.000 0.908 284 V CB 1.790 33.666 31.823 0.089 0.000 0.985 284 V HN 0.056 nan 8.190 nan 0.000 0.454 285 S N 5.822 121.567 115.700 0.075 0.000 2.481 285 S HA 0.431 4.884 4.470 -0.029 0.000 0.276 285 S C -0.225 174.436 174.600 0.102 0.000 1.247 285 S CA -0.313 57.960 58.200 0.121 0.000 1.053 285 S CB 0.100 63.353 63.200 0.089 0.000 0.925 285 S HN 0.401 nan 8.310 nan 0.000 0.491 286 I N 4.788 125.445 120.570 0.146 0.000 2.330 286 I HA 0.414 4.566 4.170 -0.029 0.000 0.289 286 I C -0.127 176.106 176.117 0.193 0.000 1.001 286 I CA -0.433 60.938 61.300 0.118 0.000 1.193 286 I CB 0.634 38.679 38.000 0.075 0.000 1.345 286 I HN 0.526 nan 8.210 nan 0.000 0.461 287 I N 6.597 127.231 120.570 0.107 0.000 2.433 287 I HA 0.303 4.455 4.170 -0.029 0.000 0.292 287 I C -0.506 175.596 176.117 -0.025 0.000 1.001 287 I CA -0.964 60.398 61.300 0.103 0.000 1.119 287 I CB 2.420 40.433 38.000 0.021 0.000 1.289 287 I HN 0.280 nan 8.210 nan 0.000 0.438 288 L N 7.298 128.570 121.223 0.083 0.000 2.264 288 L HA 0.514 4.837 4.340 -0.029 0.000 0.289 288 L C -1.283 175.711 176.870 0.206 0.000 1.044 288 L CA 0.190 55.048 54.840 0.030 0.000 0.807 288 L CB 0.454 42.440 42.059 -0.121 0.000 1.192 288 L HN 0.216 nan 8.230 nan 0.000 0.425 289 F N 6.101 126.037 119.950 -0.023 0.000 2.388 289 F HA 0.399 4.906 4.527 -0.033 0.000 0.358 289 F C -0.053 175.718 175.800 -0.049 0.000 1.122 289 F CA -1.095 56.896 58.000 -0.015 0.000 1.056 289 F CB 1.299 40.271 39.000 -0.047 0.000 1.155 289 F HN 0.277 nan 8.300 nan 0.000 0.461 290 L N 4.523 125.855 121.223 0.183 0.000 2.352 290 L HA 0.221 4.544 4.340 -0.029 0.000 0.272 290 L C 0.406 177.385 176.870 0.183 0.000 1.109 290 L CA -0.389 54.547 54.840 0.160 0.000 0.952 290 L CB -0.143 42.100 42.059 0.307 0.000 1.314 290 L HN 0.503 nan 8.230 nan 0.000 0.427 291 N N 2.548 121.325 118.700 0.128 0.000 2.317 291 N HA 0.082 4.805 4.740 -0.029 0.000 0.245 291 N C 0.109 175.664 175.510 0.076 0.000 1.294 291 N CA 0.013 53.118 53.050 0.092 0.000 0.924 291 N CB 0.483 39.021 38.487 0.085 0.000 1.186 291 N HN 0.303 nan 8.380 nan 0.000 0.495 292 K N -1.102 119.325 120.400 0.045 0.000 3.096 292 K HA -0.199 4.104 4.320 -0.029 0.000 0.266 292 K C 0.354 176.975 176.600 0.035 0.000 1.043 292 K CA 0.709 57.012 56.287 0.026 0.000 0.758 292 K CB -2.104 30.409 32.500 0.021 0.000 1.260 292 K HN 0.592 nan 8.250 nan 0.000 0.481 293 T N 1.065 115.645 114.554 0.044 0.000 2.788 293 T HA -0.168 4.164 4.350 -0.029 0.000 0.268 293 T C 1.619 176.323 174.700 0.006 0.000 1.044 293 T CA 1.782 63.903 62.100 0.034 0.000 1.139 293 T CB -0.187 68.713 68.868 0.053 0.000 0.867 293 T HN 0.596 nan 8.240 nan 0.000 0.454 294 D N 1.595 121.995 120.400 0.001 0.000 2.178 294 D HA -0.095 4.528 4.640 -0.029 0.000 0.201 294 D C 2.025 178.323 176.300 -0.003 0.000 0.980 294 D CA 0.900 54.896 54.000 -0.008 0.000 0.842 294 D CB -0.700 40.088 40.800 -0.020 0.000 0.948 294 D HN 0.361 nan 8.370 nan 0.000 0.472 295 L N -0.564 120.659 121.223 -0.000 0.000 2.131 295 L HA -0.032 4.290 4.340 -0.029 0.000 0.206 295 L C 2.569 179.444 176.870 0.008 0.000 1.087 295 L CA 0.269 55.110 54.840 0.001 0.000 0.767 295 L CB -0.340 41.715 42.059 -0.007 0.000 0.917 295 L HN 0.058 nan 8.230 nan 0.000 0.441 296 L N 0.493 121.728 121.223 0.021 0.000 2.083 296 L HA -0.213 4.109 4.340 -0.029 0.000 0.209 296 L C 2.392 179.275 176.870 0.021 0.000 1.083 296 L CA 1.777 56.645 54.840 0.048 0.000 0.752 296 L CB -0.501 41.588 42.059 0.050 0.000 0.899 296 L HN 0.254 nan 8.230 nan 0.000 0.433 297 E N -0.730 119.468 120.200 -0.003 0.000 2.153 297 E HA -0.244 4.088 4.350 -0.029 0.000 0.194 297 E C 1.941 178.536 176.600 -0.010 0.000 0.988 297 E CA 1.503 57.895 56.400 -0.014 0.000 0.811 297 E CB 0.012 29.703 29.700 -0.015 0.000 0.746 297 E HN 0.669 nan 8.360 nan 0.000 0.466 298 E N 0.028 120.228 120.200 0.000 0.000 2.060 298 E HA -0.123 4.209 4.350 -0.029 0.000 0.189 298 E C 2.005 178.602 176.600 -0.005 0.000 0.974 298 E CA 0.698 57.100 56.400 0.004 0.000 0.808 298 E CB 0.007 29.718 29.700 0.018 0.000 0.768 298 E HN 0.068 nan 8.360 nan 0.000 0.453 299 K N 1.169 121.572 120.400 0.005 0.000 2.032 299 K HA -0.164 4.138 4.320 -0.029 0.000 0.209 299 K C 2.194 178.818 176.600 0.039 0.000 1.048 299 K CA 1.668 57.964 56.287 0.016 0.000 0.927 299 K CB -0.179 32.325 32.500 0.007 0.000 0.712 299 K HN 0.113 nan 8.250 nan 0.000 0.441 300 V N -0.866 119.065 119.914 0.028 0.000 2.660 300 V HA -0.269 3.833 4.120 -0.029 0.000 0.257 300 V C 1.714 177.640 176.094 -0.281 0.000 1.088 300 V CA 1.836 64.100 62.300 -0.059 0.000 1.106 300 V CB -0.815 30.954 31.823 -0.089 0.000 0.686 300 V HN 0.343 nan 8.190 nan 0.000 0.481 301 Q N 0.193 119.811 119.800 -0.302 0.000 2.432 301 Q HA 0.136 4.458 4.340 -0.029 0.000 0.205 301 Q C 1.885 177.758 176.000 -0.211 0.000 0.945 301 Q CA 1.348 56.834 55.803 -0.529 0.000 0.924 301 Q CB 0.595 29.226 28.738 -0.178 0.000 1.016 301 Q HN 0.863 nan 8.270 nan 0.000 0.503 302 V N -5.581 114.293 119.914 -0.067 0.000 3.485 302 V HA 0.319 4.421 4.120 -0.029 0.000 0.280 302 V C 0.308 176.443 176.094 0.069 0.000 1.495 302 V CA -0.424 61.897 62.300 0.035 0.000 1.018 302 V CB 0.805 32.651 31.823 0.037 0.000 0.818 302 V HN -0.136 nan 8.190 nan 0.000 0.436 303 V N 0.535 120.501 119.914 0.086 0.000 2.962 303 V HA 0.733 4.835 4.120 -0.029 0.000 0.313 303 V C -0.485 175.748 176.094 0.232 0.000 1.099 303 V CA 0.003 62.415 62.300 0.186 0.000 0.971 303 V CB 1.793 33.732 31.823 0.193 0.000 1.028 303 V HN 0.299 nan 8.190 nan 0.000 0.430 304 S N 2.056 117.920 115.700 0.273 0.000 2.498 304 S HA 0.475 4.928 4.470 -0.029 0.000 0.317 304 S C 0.753 175.455 174.600 0.171 0.000 1.090 304 S CA -0.584 57.709 58.200 0.154 0.000 1.089 304 S CB 1.099 64.381 63.200 0.136 0.000 0.997 304 S HN 0.746 nan 8.310 nan 0.000 0.470 305 I N 4.459 124.830 120.570 -0.330 0.000 2.567 305 I HA -0.091 4.061 4.170 -0.029 0.000 0.257 305 I C 2.200 178.291 176.117 -0.042 0.000 1.184 305 I CA 0.947 61.924 61.300 -0.538 0.000 1.451 305 I CB -0.009 37.237 38.000 -1.256 0.000 1.089 305 I HN 0.613 nan 8.210 nan 0.000 0.441 306 K N 0.953 121.336 120.400 -0.027 0.000 2.103 306 K HA -0.210 4.093 4.320 -0.029 0.000 0.207 306 K C 1.351 177.997 176.600 0.077 0.000 1.048 306 K CA 1.574 57.937 56.287 0.126 0.000 0.930 306 K CB -0.465 32.148 32.500 0.188 0.000 0.716 306 K HN 0.452 nan 8.250 nan 0.000 0.444 307 D N -0.935 119.498 120.400 0.056 0.000 2.371 307 D HA -0.124 4.498 4.640 -0.029 0.000 0.221 307 D C 1.091 177.106 176.300 -0.474 0.000 0.986 307 D CA 0.836 54.726 54.000 -0.183 0.000 0.899 307 D CB 0.045 40.692 40.800 -0.255 0.000 0.902 307 D HN 0.326 nan 8.370 nan 0.000 0.530 308 Y N -1.482 118.816 120.300 -0.003 0.000 2.526 308 Y HA 0.239 4.772 4.550 -0.028 0.000 0.265 308 Y C 0.249 175.814 175.900 -0.558 0.000 1.092 308 Y CA -0.218 57.750 58.100 -0.221 0.000 1.277 308 Y CB 0.629 39.039 38.460 -0.082 0.000 1.228 308 Y HN -0.235 nan 8.280 nan 0.000 0.507 309 F N 0.310 120.372 119.950 0.187 0.000 2.610 309 F HA 0.335 4.844 4.527 -0.029 0.000 0.355 309 F C 0.503 176.347 175.800 0.074 0.000 1.140 309 F CA -0.929 57.167 58.000 0.161 0.000 1.037 309 F CB 0.960 40.132 39.000 0.288 0.000 1.287 309 F HN -0.198 nan 8.300 nan 0.000 0.457 310 L N 0.693 122.022 121.223 0.176 0.000 2.013 310 L HA -0.212 4.111 4.340 -0.029 0.000 0.212 310 L C 2.118 179.047 176.870 0.098 0.000 1.073 310 L CA 1.454 56.355 54.840 0.102 0.000 0.753 310 L CB -0.352 41.747 42.059 0.066 0.000 0.890 310 L HN 0.529 nan 8.230 nan 0.000 0.432 311 E N -0.122 120.181 120.200 0.171 0.000 2.279 311 E HA -0.236 4.097 4.350 -0.029 0.000 0.205 311 E C 0.522 177.117 176.600 -0.009 0.000 1.028 311 E CA 0.806 57.306 56.400 0.167 0.000 0.830 311 E CB -0.314 29.617 29.700 0.385 0.000 0.736 311 E HN 0.234 nan 8.360 nan 0.000 0.478 312 F N 1.885 121.559 119.950 -0.460 0.000 2.578 312 F HA 0.028 4.537 4.527 -0.029 0.000 0.376 312 F C 0.174 175.773 175.800 -0.336 0.000 1.085 312 F CA -0.160 57.374 58.000 -0.776 0.000 1.260 312 F CB 0.392 38.866 39.000 -0.878 0.000 1.095 312 F HN -0.112 nan 8.300 nan 0.000 0.573 313 E N 5.429 125.028 120.200 -1.002 0.000 2.302 313 E HA 0.627 4.959 4.350 -0.029 0.000 0.263 313 E C -0.503 175.556 176.600 -0.902 0.000 0.897 313 E CA -0.712 55.242 56.400 -0.743 0.000 0.809 313 E CB 1.111 30.610 29.700 -0.335 0.000 1.270 313 E HN 0.907 nan 8.360 nan 0.000 0.410 314 G N 2.094 110.376 108.800 -0.863 0.000 2.356 314 G HA2 0.046 3.989 3.960 -0.029 0.000 0.288 314 G HA3 0.046 3.989 3.960 -0.029 0.000 0.288 314 G C -1.757 172.963 174.900 -0.301 0.000 1.302 314 G CA -0.773 44.012 45.100 -0.524 0.000 0.887 314 G HN 0.439 nan 8.290 nan 0.000 0.521 315 D N 1.300 121.674 120.400 -0.043 0.000 2.352 315 D HA 0.414 5.037 4.640 -0.029 0.000 0.245 315 D C -0.492 175.976 176.300 0.280 0.000 1.224 315 D CA -1.941 52.119 54.000 0.101 0.000 0.879 315 D CB 1.518 42.369 40.800 0.086 0.000 1.057 315 D HN 0.078 nan 8.370 nan 0.000 0.491 316 P HA -0.130 nan 4.420 nan 0.000 0.230 316 P C 0.705 178.079 177.300 0.124 0.000 1.158 316 P CA 0.824 64.096 63.100 0.288 0.000 0.769 316 P CB 0.212 32.066 31.700 0.258 0.000 0.807 317 H N -1.603 117.519 119.070 0.087 0.000 2.539 317 H HA 0.176 4.715 4.556 -0.029 0.000 0.269 317 H C 0.106 175.462 175.328 0.047 0.000 0.980 317 H CA 0.034 56.117 56.048 0.057 0.000 1.152 317 H CB -0.136 29.657 29.762 0.050 0.000 1.407 317 H HN 0.095 nan 8.280 nan 0.000 0.564 318 C N 0.925 120.307 119.300 0.137 0.000 2.281 318 C HA 0.159 4.602 4.460 -0.029 0.000 0.325 318 C C 1.841 176.855 174.990 0.039 0.000 1.282 318 C CA -0.965 58.107 59.018 0.089 0.000 1.640 318 C CB -0.995 26.802 27.740 0.094 0.000 2.288 318 C HN 0.647 nan 8.230 nan 0.000 0.507 319 L N 5.807 127.030 121.223 -0.001 0.000 1.989 319 L HA -0.078 4.245 4.340 -0.029 0.000 0.211 319 L C 2.658 179.486 176.870 -0.070 0.000 1.071 319 L CA 1.952 56.762 54.840 -0.050 0.000 0.749 319 L CB -0.586 41.433 42.059 -0.067 0.000 0.890 319 L HN 0.766 nan 8.230 nan 0.000 0.431 320 R N -0.430 120.042 120.500 -0.046 0.000 2.105 320 R HA -0.179 4.143 4.340 -0.029 0.000 0.239 320 R C 1.923 178.237 176.300 0.025 0.000 1.135 320 R CA 1.790 57.866 56.100 -0.040 0.000 0.967 320 R CB -0.599 29.701 30.300 -0.000 0.000 0.861 320 R HN 0.494 nan 8.270 nan 0.000 0.442 321 D N -0.362 120.084 120.400 0.077 0.000 2.117 321 D HA -0.101 4.521 4.640 -0.029 0.000 0.198 321 D C 1.905 178.370 176.300 0.276 0.000 0.982 321 D CA 0.855 54.956 54.000 0.168 0.000 0.828 321 D CB 0.040 40.955 40.800 0.192 0.000 0.967 321 D HN -0.030 nan 8.370 nan 0.000 0.464 322 V N 0.519 120.526 119.914 0.154 0.000 2.453 322 V HA -0.199 3.903 4.120 -0.029 0.000 0.247 322 V C 2.300 178.432 176.094 0.065 0.000 1.048 322 V CA 1.356 63.674 62.300 0.030 0.000 1.049 322 V CB -0.504 31.196 31.823 -0.204 0.000 0.672 322 V HN 0.206 nan 8.190 nan 0.000 0.457 323 Q N -0.024 119.767 119.800 -0.015 0.000 2.124 323 Q HA -0.224 4.098 4.340 -0.029 0.000 0.202 323 Q C 2.348 178.425 176.000 0.128 0.000 0.977 323 Q CA 1.486 57.259 55.803 -0.050 0.000 0.850 323 Q CB -0.198 28.243 28.738 -0.494 0.000 0.901 323 Q HN 0.606 nan 8.270 nan 0.000 0.429 324 K N -0.023 120.463 120.400 0.144 0.000 2.057 324 K HA -0.138 4.164 4.320 -0.029 0.000 0.206 324 K C 1.917 178.615 176.600 0.163 0.000 1.050 324 K CA 1.031 57.413 56.287 0.159 0.000 0.935 324 K CB -0.238 32.352 32.500 0.150 0.000 0.715 324 K HN 0.104 nan 8.250 nan 0.000 0.439 325 F N 2.362 122.372 119.950 0.099 0.000 2.095 325 F HA -0.198 4.312 4.527 -0.029 0.000 0.298 325 F C 1.786 177.597 175.800 0.019 0.000 1.104 325 F CA 1.341 59.399 58.000 0.097 0.000 1.232 325 F CB -0.398 38.735 39.000 0.222 0.000 0.987 325 F HN -0.104 nan 8.300 nan 0.000 0.475 326 L N -0.675 120.474 121.223 -0.122 0.000 1.989 326 L HA -0.257 4.066 4.340 -0.029 0.000 0.211 326 L C 2.458 179.301 176.870 -0.045 0.000 1.071 326 L CA 1.395 56.141 54.840 -0.157 0.000 0.749 326 L CB -1.077 41.016 42.059 0.056 0.000 0.890 326 L HN 0.023 nan 8.230 nan 0.000 0.431 327 V N 0.103 120.009 119.914 -0.013 0.000 2.287 327 V HA -0.315 3.787 4.120 -0.029 0.000 0.248 327 V C 2.403 178.437 176.094 -0.100 0.000 1.053 327 V CA 2.099 64.342 62.300 -0.095 0.000 1.027 327 V CB -0.590 31.093 31.823 -0.232 0.000 0.646 327 V HN 0.494 nan 8.190 nan 0.000 0.447 328 E N -0.976 119.156 120.200 -0.114 0.000 2.118 328 E HA -0.246 4.087 4.350 -0.029 0.000 0.195 328 E C 2.264 178.757 176.600 -0.178 0.000 0.992 328 E CA 1.670 58.006 56.400 -0.107 0.000 0.804 328 E CB -0.404 29.263 29.700 -0.055 0.000 0.741 328 E HN 0.602 nan 8.360 nan 0.000 0.458 329 C N 0.218 119.306 119.300 -0.353 0.000 2.413 329 C HA -0.142 4.301 4.460 -0.029 0.000 0.276 329 C C 2.327 177.076 174.990 -0.402 0.000 1.248 329 C CA 0.649 59.381 59.018 -0.476 0.000 1.742 329 C CB -0.962 26.305 27.740 -0.789 0.000 2.017 329 C HN 0.350 nan 8.230 nan 0.000 0.481 330 F N 0.390 120.159 119.950 -0.301 0.000 2.234 330 F HA 0.007 4.517 4.527 -0.028 0.000 0.296 330 F C 2.673 178.404 175.800 -0.116 0.000 1.089 330 F CA 1.085 58.883 58.000 -0.338 0.000 1.343 330 F CB -0.464 38.119 39.000 -0.696 0.000 1.040 330 F HN 0.075 nan 8.300 nan 0.000 0.498 331 R N 0.039 120.571 120.500 0.054 0.000 2.075 331 R HA -0.080 4.243 4.340 -0.029 0.000 0.232 331 R C 2.523 178.853 176.300 0.051 0.000 1.126 331 R CA 1.128 57.272 56.100 0.074 0.000 0.963 331 R CB -1.208 29.100 30.300 0.012 0.000 0.858 331 R HN 0.380 nan 8.270 nan 0.000 0.435 332 G N 1.570 110.364 108.800 -0.010 0.000 2.499 332 G HA2 -0.251 3.691 3.960 -0.029 0.000 0.221 332 G HA3 -0.251 3.691 3.960 -0.029 0.000 0.221 332 G C 1.356 176.256 174.900 0.000 0.000 1.109 332 G CA 0.611 45.700 45.100 -0.020 0.000 0.749 332 G HN 0.167 nan 8.290 nan 0.000 0.568 333 K N 0.237 120.657 120.400 0.034 0.000 2.366 333 K HA 0.085 4.387 4.320 -0.029 0.000 0.198 333 K C 1.227 177.854 176.600 0.044 0.000 1.044 333 K CA -0.030 56.288 56.287 0.052 0.000 0.973 333 K CB 0.090 32.662 32.500 0.119 0.000 0.767 333 K HN 0.320 nan 8.250 nan 0.000 0.475 334 R N 0.789 121.324 120.500 0.058 0.000 2.694 334 R HA 0.132 4.455 4.340 -0.029 0.000 0.268 334 R C 0.046 176.342 176.300 -0.006 0.000 1.061 334 R CA 0.188 56.295 56.100 0.012 0.000 1.133 334 R CB 0.393 30.709 30.300 0.027 0.000 1.020 334 R HN -0.169 nan 8.270 nan 0.000 0.475 335 R N 1.578 122.064 120.500 -0.023 0.000 2.644 335 R HA 0.126 4.449 4.340 -0.029 0.000 0.271 335 R C -1.296 174.990 176.300 -0.025 0.000 1.687 335 R CA -0.270 55.817 56.100 -0.022 0.000 1.655 335 R CB 0.200 30.484 30.300 -0.027 0.000 1.285 335 R HN 0.688 nan 8.270 nan 0.000 0.643 341 P HA 0.544 nan 4.420 nan 0.000 0.287 341 P C -1.215 175.790 177.300 -0.491 0.000 1.290 341 P CA -0.844 62.083 63.100 -0.289 0.000 0.889 341 P CB 1.744 33.253 31.700 -0.318 0.000 1.190 342 L N 2.117 123.082 121.223 -0.429 0.000 2.345 342 L HA 0.377 4.700 4.340 -0.029 0.000 0.274 342 L C -1.112 175.577 176.870 -0.303 0.000 0.999 342 L CA -0.829 53.811 54.840 -0.333 0.000 0.849 342 L CB 0.327 42.357 42.059 -0.048 0.000 1.220 342 L HN 0.217 nan 8.230 nan 0.000 0.422 343 Y N 3.939 124.256 120.300 0.028 0.000 2.299 343 Y HA 0.580 5.113 4.550 -0.028 0.000 0.326 343 Y C 0.594 176.445 175.900 -0.081 0.000 1.164 343 Y CA -0.605 57.458 58.100 -0.060 0.000 1.234 343 Y CB 0.703 39.122 38.460 -0.067 0.000 1.219 343 Y HN 0.616 nan 8.280 nan 0.000 0.497 344 H N 0.234 119.205 119.070 -0.164 0.000 2.894 344 H HA 0.602 5.140 4.556 -0.029 0.000 0.368 344 H C -1.600 173.389 175.328 -0.565 0.000 1.181 344 H CA -1.013 54.884 56.048 -0.252 0.000 1.146 344 H CB 2.004 31.592 29.762 -0.291 0.000 1.839 344 H HN 0.755 nan 8.280 nan 0.000 0.557 345 H N 1.290 120.296 119.070 -0.106 0.000 2.954 345 H HA 0.212 4.752 4.556 -0.027 0.000 0.361 345 H C -1.192 174.001 175.328 -0.226 0.000 1.122 345 H CA -0.565 55.344 56.048 -0.231 0.000 1.217 345 H CB 1.750 31.453 29.762 -0.100 0.000 1.776 345 H HN 0.482 nan 8.280 nan 0.000 0.533 346 F N 2.442 122.493 119.950 0.169 0.000 2.390 346 F HA 0.257 4.766 4.527 -0.029 0.000 0.361 346 F C 1.122 176.930 175.800 0.013 0.000 1.124 346 F CA -0.457 57.600 58.000 0.095 0.000 1.149 346 F CB 1.195 40.251 39.000 0.093 0.000 1.160 346 F HN 0.376 nan 8.300 nan 0.000 0.501 347 T N -0.887 113.739 114.554 0.120 0.000 2.910 347 T HA 0.652 4.985 4.350 -0.029 0.000 0.287 347 T C -0.376 174.333 174.700 0.014 0.000 1.050 347 T CA -0.787 61.303 62.100 -0.015 0.000 1.011 347 T CB 2.017 70.760 68.868 -0.208 0.000 1.195 347 T HN 0.311 nan 8.240 nan 0.000 0.540 348 T N 1.237 115.778 114.554 -0.023 0.000 3.135 348 T HA 0.574 4.906 4.350 -0.029 0.000 0.357 348 T C 1.317 175.987 174.700 -0.049 0.000 1.112 348 T CA -0.122 61.962 62.100 -0.027 0.000 1.290 348 T CB 0.492 69.339 68.868 -0.034 0.000 1.018 348 T HN 0.911 nan 8.240 nan 0.000 0.527 349 A N 2.720 125.529 122.820 -0.019 0.000 1.997 349 A HA -0.125 4.178 4.320 -0.029 0.000 0.221 349 A C 2.014 179.543 177.584 -0.092 0.000 1.172 349 A CA 1.837 53.867 52.037 -0.012 0.000 0.645 349 A CB -0.767 18.267 19.000 0.057 0.000 0.813 349 A HN 0.934 nan 8.150 nan 0.000 0.454 350 I N -3.416 117.088 120.570 -0.111 0.000 3.291 350 I HA 0.056 4.209 4.170 -0.029 0.000 0.279 350 I C 0.549 176.566 176.117 -0.166 0.000 1.294 350 I CA 0.344 61.546 61.300 -0.163 0.000 1.428 350 I CB -0.286 37.592 38.000 -0.203 0.000 1.070 350 I HN 0.159 nan 8.210 nan 0.000 0.478 351 N N 2.132 120.750 118.700 -0.138 0.000 2.500 351 N HA 0.120 4.843 4.740 -0.029 0.000 0.236 351 N C 0.718 176.140 175.510 -0.147 0.000 1.022 351 N CA 0.102 53.075 53.050 -0.129 0.000 0.935 351 N CB 1.194 39.623 38.487 -0.097 0.000 1.147 351 N HN 0.055 nan 8.380 nan 0.000 0.512 352 T N 2.368 116.826 114.554 -0.159 0.000 2.684 352 T HA -0.126 4.206 4.350 -0.029 0.000 0.267 352 T C 1.307 175.908 174.700 -0.165 0.000 1.036 352 T CA 1.188 63.178 62.100 -0.183 0.000 1.148 352 T CB 0.116 68.881 68.868 -0.172 0.000 0.863 352 T HN 0.510 nan 8.240 nan 0.000 0.436 353 E N 1.077 121.203 120.200 -0.124 0.000 2.110 353 E HA -0.107 4.226 4.350 -0.029 0.000 0.193 353 E C 2.194 178.739 176.600 -0.092 0.000 0.988 353 E CA 0.581 56.921 56.400 -0.100 0.000 0.804 353 E CB -0.502 29.155 29.700 -0.073 0.000 0.745 353 E HN 0.536 nan 8.360 nan 0.000 0.458 354 N N 0.660 119.304 118.700 -0.093 0.000 2.216 354 N HA -0.117 4.606 4.740 -0.029 0.000 0.183 354 N C 1.612 177.057 175.510 -0.108 0.000 1.017 354 N CA 0.679 53.680 53.050 -0.082 0.000 0.861 354 N CB 0.161 38.607 38.487 -0.070 0.000 0.986 354 N HN 0.059 nan 8.380 nan 0.000 0.428 355 I N 1.419 121.899 120.570 -0.150 0.000 2.617 355 I HA -0.089 4.064 4.170 -0.029 0.000 0.256 355 I C 2.540 178.563 176.117 -0.157 0.000 1.167 355 I CA 0.491 61.675 61.300 -0.193 0.000 1.469 355 I CB -1.039 36.759 38.000 -0.337 0.000 1.098 355 I HN 0.240 nan 8.210 nan 0.000 0.436 356 R N 1.670 122.079 120.500 -0.152 0.000 2.073 356 R HA -0.182 4.141 4.340 -0.029 0.000 0.234 356 R C 2.431 178.723 176.300 -0.013 0.000 1.134 356 R CA 1.728 57.762 56.100 -0.110 0.000 0.952 356 R CB -0.162 30.064 30.300 -0.123 0.000 0.850 356 R HN 0.399 nan 8.270 nan 0.000 0.433 357 L N -1.718 119.485 121.223 -0.032 0.000 2.179 357 L HA 0.088 4.410 4.340 -0.029 0.000 0.208 357 L C 2.068 178.917 176.870 -0.035 0.000 1.096 357 L CA 0.779 55.609 54.840 -0.016 0.000 0.779 357 L CB -0.565 41.482 42.059 -0.020 0.000 0.922 357 L HN -0.146 nan 8.230 nan 0.000 0.443 358 V N -0.104 119.764 119.914 -0.076 0.000 2.343 358 V HA -0.253 3.850 4.120 -0.029 0.000 0.247 358 V C 2.460 178.487 176.094 -0.111 0.000 1.051 358 V CA 2.116 64.294 62.300 -0.203 0.000 1.036 358 V CB -0.756 30.884 31.823 -0.305 0.000 0.654 358 V HN 0.497 nan 8.190 nan 0.000 0.451 359 F N 1.223 121.126 119.950 -0.078 0.000 2.269 359 F HA -0.144 4.370 4.527 -0.022 0.000 0.301 359 F C 2.438 178.250 175.800 0.020 0.000 1.082 359 F CA 1.704 59.734 58.000 0.049 0.000 1.360 359 F CB -0.236 38.814 39.000 0.084 0.000 1.041 359 F HN 0.005 nan 8.300 nan 0.000 0.512 360 R N 0.928 121.439 120.500 0.019 0.000 2.083 360 R HA -0.174 4.149 4.340 -0.029 0.000 0.237 360 R C 1.951 178.174 176.300 -0.129 0.000 1.137 360 R CA 2.320 58.392 56.100 -0.045 0.000 0.951 360 R CB -0.923 29.383 30.300 0.009 0.000 0.851 360 R HN 0.219 nan 8.270 nan 0.000 0.434 361 D N -0.616 119.717 120.400 -0.111 0.000 2.117 361 D HA -0.110 4.513 4.640 -0.029 0.000 0.198 361 D C 1.921 178.138 176.300 -0.139 0.000 0.982 361 D CA 1.433 55.385 54.000 -0.081 0.000 0.828 361 D CB -0.119 40.685 40.800 0.005 0.000 0.967 361 D HN 0.117 nan 8.370 nan 0.000 0.464 362 V N 1.560 121.349 119.914 -0.208 0.000 2.287 362 V HA -0.261 3.841 4.120 -0.029 0.000 0.248 362 V C 2.548 178.430 176.094 -0.354 0.000 1.053 362 V CA 1.797 63.965 62.300 -0.221 0.000 1.027 362 V CB -0.481 31.260 31.823 -0.138 0.000 0.646 362 V HN 0.194 nan 8.190 nan 0.000 0.447 363 K N 0.040 120.100 120.400 -0.566 0.000 2.032 363 K HA -0.260 4.042 4.320 -0.029 0.000 0.209 363 K C 1.829 178.264 176.600 -0.275 0.000 1.048 363 K CA 2.212 58.252 56.287 -0.411 0.000 0.927 363 K CB -0.347 31.893 32.500 -0.432 0.000 0.712 363 K HN 0.474 nan 8.250 nan 0.000 0.441 364 D N 0.038 120.277 120.400 -0.269 0.000 2.144 364 D HA -0.109 4.514 4.640 -0.029 0.000 0.200 364 D C 1.848 177.931 176.300 -0.361 0.000 0.978 364 D CA 1.334 55.126 54.000 -0.345 0.000 0.833 364 D CB -0.331 40.389 40.800 -0.134 0.000 0.961 364 D HN 0.316 nan 8.370 nan 0.000 0.470 365 T N 1.448 115.858 114.554 -0.240 0.000 2.643 365 T HA -0.078 4.255 4.350 -0.029 0.000 0.264 365 T C 2.279 176.836 174.700 -0.239 0.000 1.045 365 T CA 0.676 62.617 62.100 -0.264 0.000 1.155 365 T CB -0.231 68.365 68.868 -0.453 0.000 0.863 365 T HN 0.134 nan 8.240 nan 0.000 0.420 366 I N 0.850 121.284 120.570 -0.227 0.000 2.179 366 I HA -0.126 4.027 4.170 -0.029 0.000 0.242 366 I C 2.206 178.232 176.117 -0.151 0.000 1.088 366 I CA 1.234 62.444 61.300 -0.150 0.000 1.357 366 I CB -0.457 37.482 38.000 -0.102 0.000 1.051 366 I HN 0.184 nan 8.210 nan 0.000 0.409 367 L N 0.163 121.243 121.223 -0.238 0.000 2.450 367 L HA -0.168 4.154 4.340 -0.029 0.000 0.224 367 L C 1.212 177.948 176.870 -0.223 0.000 1.149 367 L CA 0.764 55.444 54.840 -0.268 0.000 0.816 367 L CB -0.546 41.306 42.059 -0.344 0.000 0.932 367 L HN 0.415 nan 8.230 nan 0.000 0.449 368 H N -1.086 117.954 119.070 -0.049 0.000 2.469 368 H HA 0.332 4.872 4.556 -0.027 0.000 0.286 368 H C -0.554 174.766 175.328 -0.014 0.000 1.106 368 H CA -0.329 55.701 56.048 -0.030 0.000 1.055 368 H CB 0.066 29.812 29.762 -0.026 0.000 1.618 368 H HN 0.205 nan 8.280 nan 0.000 0.559 369 D N 0.000 120.440 120.400 0.067 0.000 6.856 369 D HA 0.000 4.622 4.640 -0.029 0.000 0.175 369 D CA 0.000 54.033 54.000 0.056 0.000 0.868 369 D CB 0.000 40.831 40.800 0.051 0.000 0.688 369 D HN 0.000 nan 8.370 nan 0.000 0.683