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 3d9s_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKKEVCSVAF LKAVFAEFLA TLIFVFFGLG SALKWPSALP TILQIALAFG DATA SEQUENCE LAIGTLAQAL GPVSGGHINP AITLALLVGN QISLLRAFFY VAAQLVGAIA DATA SEQUENCE GAGILYGVAP LNARGNLAVN ALNNNTTQGQ AMVVELILTF QLALCIFAST DATA SEQUENCE DSRRTSPVGS PALSIGLSVT LGHLVGIYFT GCSMNPARSF GPAVVMNRFS DATA SEQUENCE PAHWVFWVGP IVGAVLAAIL YFYLLFPNSL SLSERVAIIK GTYEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.535 174.600 -0.109 0.000 1.055 1 S CA 0.000 58.169 58.200 -0.051 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 2 K N 3.419 123.770 120.400 -0.082 0.000 2.283 2 K HA -0.087 4.264 4.320 0.052 0.000 0.202 2 K C 1.777 178.312 176.600 -0.107 0.000 1.048 2 K CA 1.747 57.974 56.287 -0.100 0.000 0.948 2 K CB -0.184 32.281 32.500 -0.059 0.000 0.742 2 K HN 0.673 nan 8.250 nan 0.000 0.458 3 K N 1.726 122.077 120.400 -0.082 0.000 2.032 3 K HA -0.217 4.134 4.320 0.052 0.000 0.209 3 K C 1.620 178.165 176.600 -0.091 0.000 1.048 3 K CA 2.390 58.638 56.287 -0.065 0.000 0.927 3 K CB -0.219 32.258 32.500 -0.038 0.000 0.712 3 K HN 0.446 nan 8.250 nan 0.000 0.441 4 E N -0.341 119.771 120.200 -0.147 0.000 2.330 4 E HA 0.073 4.454 4.350 0.052 0.000 0.200 4 E C 1.819 178.126 176.600 -0.489 0.000 0.922 4 E CA 0.272 56.568 56.400 -0.174 0.000 0.935 4 E CB -0.106 29.553 29.700 -0.068 0.000 0.917 4 E HN 0.045 nan 8.360 nan 0.000 0.491 5 V N 0.931 120.397 119.914 -0.748 0.000 2.759 5 V HA -0.186 3.965 4.120 0.052 0.000 0.256 5 V C 1.734 177.435 176.094 -0.656 0.000 1.080 5 V CA 1.192 62.643 62.300 -1.415 0.000 1.101 5 V CB -0.257 30.957 31.823 -1.014 0.000 0.698 5 V HN 0.531 nan 8.190 nan 0.000 0.477 6 C N 0.516 119.620 119.300 -0.325 0.000 2.697 6 C HA 0.202 4.693 4.460 0.052 0.000 0.267 6 C C 1.574 176.524 174.990 -0.066 0.000 1.278 6 C CA -0.630 58.302 59.018 -0.145 0.000 1.708 6 C CB -1.418 26.261 27.740 -0.100 0.000 1.860 6 C HN 0.611 nan 8.230 nan 0.000 0.589 7 S N -0.006 115.665 115.700 -0.049 0.000 2.603 7 S HA 0.219 4.720 4.470 0.052 0.000 0.268 7 S C 0.923 175.569 174.600 0.076 0.000 1.317 7 S CA -0.418 57.798 58.200 0.027 0.000 1.012 7 S CB 1.359 64.593 63.200 0.056 0.000 0.926 7 S HN 0.138 nan 8.310 nan 0.000 0.539 8 V N 1.011 120.958 119.914 0.056 0.000 2.809 8 V HA -0.051 4.100 4.120 0.052 0.000 0.256 8 V C 2.206 178.345 176.094 0.075 0.000 1.080 8 V CA 2.011 64.343 62.300 0.052 0.000 1.102 8 V CB -0.958 30.881 31.823 0.027 0.000 0.705 8 V HN 0.999 nan 8.190 nan 0.000 0.475 9 A N -0.819 122.058 122.820 0.095 0.000 1.874 9 A HA -0.097 4.254 4.320 0.052 0.000 0.214 9 A C 2.041 179.712 177.584 0.145 0.000 1.189 9 A CA 1.475 53.574 52.037 0.103 0.000 0.615 9 A CB -0.811 18.244 19.000 0.092 0.000 0.830 9 A HN 0.554 nan 8.150 nan 0.000 0.443 10 F N 0.584 120.551 119.950 0.027 0.000 2.087 10 F HA -0.267 4.289 4.527 0.049 0.000 0.299 10 F C 1.929 177.755 175.800 0.043 0.000 1.100 10 F CA 2.023 60.040 58.000 0.030 0.000 1.226 10 F CB -0.320 38.657 39.000 -0.039 0.000 0.983 10 F HN 0.231 nan 8.300 nan 0.000 0.479 11 L N 1.132 122.497 121.223 0.237 0.000 1.978 11 L HA -0.303 4.068 4.340 0.052 0.000 0.218 11 L C 2.251 179.175 176.870 0.091 0.000 1.075 11 L CA 2.250 57.165 54.840 0.125 0.000 0.767 11 L CB -1.062 41.050 42.059 0.087 0.000 0.890 11 L HN 0.140 nan 8.230 nan 0.000 0.434 12 K N -0.894 119.563 120.400 0.094 0.000 2.209 12 K HA -0.076 4.275 4.320 0.052 0.000 0.204 12 K C 1.974 178.655 176.600 0.134 0.000 1.048 12 K CA 1.191 57.563 56.287 0.141 0.000 0.940 12 K CB -0.302 32.261 32.500 0.104 0.000 0.729 12 K HN 0.562 nan 8.250 nan 0.000 0.451 13 A N 0.506 123.345 122.820 0.031 0.000 1.903 13 A HA -0.027 4.324 4.320 0.052 0.000 0.213 13 A C 2.259 179.726 177.584 -0.195 0.000 1.185 13 A CA 0.655 52.664 52.037 -0.046 0.000 0.628 13 A CB -0.316 18.705 19.000 0.035 0.000 0.830 13 A HN 0.035 nan 8.150 nan 0.000 0.446 14 V N -0.705 119.110 119.914 -0.165 0.000 2.392 14 V HA -0.251 3.900 4.120 0.052 0.000 0.249 14 V C 2.294 178.347 176.094 -0.069 0.000 1.059 14 V CA 2.209 64.402 62.300 -0.178 0.000 1.051 14 V CB -0.963 30.750 31.823 -0.183 0.000 0.658 14 V HN 0.668 nan 8.190 nan 0.000 0.455 15 F N 1.585 121.484 119.950 -0.086 0.000 2.163 15 F HA 0.008 4.566 4.527 0.051 0.000 0.297 15 F C 2.261 178.098 175.800 0.061 0.000 1.094 15 F CA 1.193 59.202 58.000 0.015 0.000 1.290 15 F CB -0.600 38.405 39.000 0.009 0.000 1.017 15 F HN 0.052 nan 8.300 nan 0.000 0.483 16 A N 0.176 122.819 122.820 -0.296 0.000 1.908 16 A HA -0.237 4.114 4.320 0.052 0.000 0.218 16 A C 2.071 179.426 177.584 -0.380 0.000 1.181 16 A CA 1.900 53.699 52.037 -0.397 0.000 0.627 16 A CB -1.069 17.821 19.000 -0.184 0.000 0.818 16 A HN 0.457 nan 8.150 nan 0.000 0.445 17 E N -0.841 119.128 120.200 -0.385 0.000 2.130 17 E HA -0.209 4.172 4.350 0.052 0.000 0.196 17 E C 1.572 178.032 176.600 -0.234 0.000 0.998 17 E CA 1.637 57.798 56.400 -0.398 0.000 0.806 17 E CB -0.438 28.843 29.700 -0.698 0.000 0.738 17 E HN 0.673 nan 8.360 nan 0.000 0.459 18 F N -0.013 119.745 119.950 -0.320 0.000 2.113 18 F HA -0.103 4.455 4.527 0.051 0.000 0.297 18 F C 1.930 177.580 175.800 -0.250 0.000 1.103 18 F CA 1.250 59.117 58.000 -0.221 0.000 1.248 18 F CB -0.466 38.438 39.000 -0.161 0.000 0.999 18 F HN 0.150 nan 8.300 nan 0.000 0.475 19 L N 0.825 121.690 121.223 -0.596 0.000 2.056 19 L HA 0.056 4.427 4.340 0.052 0.000 0.207 19 L C 2.484 179.100 176.870 -0.424 0.000 1.078 19 L CA 1.942 56.385 54.840 -0.663 0.000 0.749 19 L CB -1.209 40.456 42.059 -0.656 0.000 0.901 19 L HN 0.192 nan 8.230 nan 0.000 0.433 20 A N -1.270 121.360 122.820 -0.316 0.000 1.877 20 A HA -0.190 4.161 4.320 0.052 0.000 0.216 20 A C 2.249 179.776 177.584 -0.096 0.000 1.186 20 A CA 2.299 54.225 52.037 -0.184 0.000 0.620 20 A CB -1.265 17.628 19.000 -0.179 0.000 0.822 20 A HN 0.507 nan 8.150 nan 0.000 0.443 21 T N 0.369 114.855 114.554 -0.114 0.000 2.684 21 T HA -0.167 4.214 4.350 0.052 0.000 0.267 21 T C 1.869 176.569 174.700 -0.001 0.000 1.036 21 T CA 1.386 63.499 62.100 0.023 0.000 1.148 21 T CB -0.541 68.330 68.868 0.006 0.000 0.863 21 T HN 0.380 nan 8.240 nan 0.000 0.436 22 L N 0.512 121.610 121.223 -0.209 0.000 1.963 22 L HA -0.171 4.200 4.340 0.052 0.000 0.220 22 L C 2.354 179.189 176.870 -0.059 0.000 1.076 22 L CA 1.790 56.495 54.840 -0.224 0.000 0.772 22 L CB -0.374 41.377 42.059 -0.512 0.000 0.892 22 L HN 0.239 nan 8.230 nan 0.000 0.435 23 I N -1.083 119.456 120.570 -0.052 0.000 2.286 23 I HA -0.320 3.880 4.170 0.052 0.000 0.248 23 I C 2.266 178.532 176.117 0.249 0.000 1.115 23 I CA 1.323 62.688 61.300 0.107 0.000 1.392 23 I CB -0.350 37.688 38.000 0.062 0.000 1.065 23 I HN 0.344 nan 8.210 nan 0.000 0.418 24 F N 0.839 120.795 119.950 0.010 0.000 2.234 24 F HA -0.121 4.438 4.527 0.054 0.000 0.299 24 F C 2.146 177.933 175.800 -0.021 0.000 1.087 24 F CA 1.306 59.299 58.000 -0.011 0.000 1.340 24 F CB -0.372 38.596 39.000 -0.052 0.000 1.031 24 F HN -0.210 nan 8.300 nan 0.000 0.500 25 V N 0.047 119.787 119.914 -0.292 0.000 2.407 25 V HA -0.207 3.944 4.120 0.052 0.000 0.245 25 V C 2.214 178.149 176.094 -0.264 0.000 1.041 25 V CA 1.665 63.728 62.300 -0.395 0.000 1.040 25 V CB -0.961 30.773 31.823 -0.148 0.000 0.671 25 V HN 0.440 nan 8.190 nan 0.000 0.455 26 F N 0.676 120.500 119.950 -0.210 0.000 2.063 26 F HA -0.292 4.266 4.527 0.051 0.000 0.298 26 F C 2.017 177.652 175.800 -0.275 0.000 1.109 26 F CA 2.155 60.035 58.000 -0.199 0.000 1.212 26 F CB -0.465 38.443 39.000 -0.153 0.000 0.973 26 F HN 0.146 nan 8.300 nan 0.000 0.480 27 F N 0.291 120.104 119.950 -0.229 0.000 2.128 27 F HA 0.062 4.620 4.527 0.052 0.000 0.295 27 F C 2.648 178.084 175.800 -0.605 0.000 1.100 27 F CA 1.529 59.327 58.000 -0.337 0.000 1.260 27 F CB -1.236 37.680 39.000 -0.141 0.000 1.009 27 F HN 0.045 nan 8.300 nan 0.000 0.476 28 G N 0.324 108.631 108.800 -0.822 0.000 2.433 28 G HA2 -0.194 3.796 3.960 0.052 0.000 0.216 28 G HA3 -0.194 3.796 3.960 0.052 0.000 0.216 28 G C 1.733 176.120 174.900 -0.854 0.000 1.186 28 G CA 0.942 44.980 45.100 -1.770 0.000 0.779 28 G HN 0.252 nan 8.290 nan 0.000 0.543 29 L N 0.904 121.823 121.223 -0.506 0.000 1.990 29 L HA -0.080 4.291 4.340 0.052 0.000 0.213 29 L C 3.207 179.925 176.870 -0.253 0.000 1.072 29 L CA 1.408 56.109 54.840 -0.233 0.000 0.755 29 L CB -1.203 40.724 42.059 -0.220 0.000 0.889 29 L HN 0.347 nan 8.230 nan 0.000 0.432 30 G N 0.109 108.664 108.800 -0.407 0.000 2.469 30 G HA2 -0.310 3.681 3.960 0.052 0.000 0.220 30 G HA3 -0.310 3.681 3.960 0.052 0.000 0.220 30 G C 1.800 176.665 174.900 -0.058 0.000 1.136 30 G CA 1.189 46.071 45.100 -0.364 0.000 0.759 30 G HN 0.541 nan 8.290 nan 0.000 0.562 31 S N 0.422 116.065 115.700 -0.095 0.000 2.406 31 S HA 0.328 4.829 4.470 0.052 0.000 0.228 31 S C 2.301 176.984 174.600 0.140 0.000 1.020 31 S CA 1.210 59.430 58.200 0.034 0.000 0.965 31 S CB -0.099 63.086 63.200 -0.024 0.000 0.798 31 S HN 0.565 nan 8.310 nan 0.000 0.488 32 A N 0.988 123.869 122.820 0.102 0.000 2.267 32 A HA 0.495 4.846 4.320 0.052 0.000 0.213 32 A C 0.869 178.469 177.584 0.026 0.000 1.192 32 A CA -0.446 51.655 52.037 0.106 0.000 0.851 32 A CB -0.401 18.696 19.000 0.162 0.000 0.881 32 A HN 0.511 nan 8.150 nan 0.000 0.494 33 L N -0.010 121.173 121.223 -0.068 0.000 2.536 33 L HA -0.050 4.321 4.340 0.052 0.000 0.294 33 L C 1.445 178.209 176.870 -0.178 0.000 1.257 33 L CA -0.525 54.130 54.840 -0.308 0.000 0.850 33 L CB 0.132 41.657 42.059 -0.889 0.000 1.105 33 L HN 0.177 nan 8.230 nan 0.000 0.517 34 K N 1.442 121.724 120.400 -0.197 0.000 2.026 34 K HA -0.119 4.232 4.320 0.052 0.000 0.208 34 K C -0.273 176.376 176.600 0.081 0.000 1.048 34 K CA 0.606 56.864 56.287 -0.048 0.000 0.929 34 K CB -0.263 32.201 32.500 -0.060 0.000 0.713 34 K HN 0.599 nan 8.250 nan 0.000 0.439 35 W N -0.305 120.963 121.300 -0.053 0.000 3.110 35 W HA -0.114 4.576 4.660 0.051 0.000 0.447 35 W C -1.937 174.558 176.519 -0.040 0.000 1.842 35 W CA -0.635 56.678 57.345 -0.053 0.000 0.466 35 W CB -0.904 28.521 29.460 -0.058 0.000 2.860 35 W HN 0.137 nan 8.180 nan 0.000 0.430 36 P HA -0.145 nan 4.420 nan 0.000 0.227 36 P C 1.458 178.815 177.300 0.095 0.000 1.161 36 P CA 1.969 65.128 63.100 0.098 0.000 0.788 36 P CB 0.167 31.901 31.700 0.057 0.000 0.822 37 S N 0.046 115.823 115.700 0.129 0.000 2.372 37 S HA -0.062 4.439 4.470 0.052 0.000 0.227 37 S C 1.179 175.799 174.600 0.033 0.000 1.044 37 S CA 1.434 59.675 58.200 0.068 0.000 1.050 37 S CB -0.800 62.437 63.200 0.062 0.000 0.901 37 S HN 0.254 nan 8.310 nan 0.000 0.447 38 A N 0.356 123.207 122.820 0.053 0.000 2.579 38 A HA 0.579 4.930 4.320 0.052 0.000 0.288 38 A C -0.879 176.744 177.584 0.064 0.000 1.079 38 A CA -0.749 51.301 52.037 0.022 0.000 0.889 38 A CB 0.338 19.313 19.000 -0.041 0.000 1.439 38 A HN 0.209 nan 8.150 nan 0.000 0.399 39 L N 3.656 124.921 121.223 0.070 0.000 2.534 39 L HA 0.265 4.636 4.340 0.052 0.000 0.271 39 L C -1.840 175.068 176.870 0.064 0.000 1.178 39 L CA -0.804 54.087 54.840 0.086 0.000 0.907 39 L CB 0.397 42.490 42.059 0.056 0.000 1.164 39 L HN 0.427 nan 8.230 nan 0.000 0.482 40 P HA 0.032 nan 4.420 nan 0.000 0.263 40 P C -0.229 177.094 177.300 0.039 0.000 1.195 40 P CA -0.221 62.918 63.100 0.065 0.000 0.762 40 P CB 0.287 32.055 31.700 0.113 0.000 0.799 41 T N 0.464 115.032 114.554 0.023 0.000 2.788 41 T HA 0.236 4.617 4.350 0.052 0.000 0.280 41 T C 1.534 176.234 174.700 0.001 0.000 0.984 41 T CA -0.674 61.434 62.100 0.014 0.000 0.972 41 T CB 0.416 69.293 68.868 0.016 0.000 1.039 41 T HN 0.095 nan 8.240 nan 0.000 0.530 42 I N 0.402 120.965 120.570 -0.012 0.000 2.202 42 I HA -0.060 4.141 4.170 0.052 0.000 0.242 42 I C 2.409 178.515 176.117 -0.017 0.000 1.091 42 I CA 1.252 62.520 61.300 -0.052 0.000 1.368 42 I CB -1.139 36.807 38.000 -0.089 0.000 1.058 42 I HN 0.611 nan 8.210 nan 0.000 0.410 43 L N 0.825 122.053 121.223 0.008 0.000 2.093 43 L HA -0.210 4.161 4.340 0.052 0.000 0.208 43 L C 2.647 179.524 176.870 0.011 0.000 1.085 43 L CA 1.625 56.474 54.840 0.015 0.000 0.755 43 L CB -0.696 41.376 42.059 0.021 0.000 0.904 43 L HN 0.222 nan 8.230 nan 0.000 0.435 44 Q N -0.263 119.543 119.800 0.010 0.000 2.062 44 Q HA -0.283 4.088 4.340 0.052 0.000 0.209 44 Q C 2.211 178.224 176.000 0.023 0.000 0.996 44 Q CA 2.920 58.729 55.803 0.011 0.000 0.859 44 Q CB -0.299 28.445 28.738 0.010 0.000 0.920 44 Q HN 0.655 nan 8.270 nan 0.000 0.415 45 I N 0.369 120.959 120.570 0.032 0.000 2.252 45 I HA -0.241 3.960 4.170 0.052 0.000 0.245 45 I C 2.428 178.563 176.117 0.031 0.000 1.102 45 I CA 1.031 62.374 61.300 0.071 0.000 1.385 45 I CB -0.405 37.633 38.000 0.063 0.000 1.064 45 I HN 0.282 nan 8.210 nan 0.000 0.414 46 A N 0.498 123.307 122.820 -0.018 0.000 1.908 46 A HA -0.192 4.159 4.320 0.052 0.000 0.218 46 A C 2.136 179.701 177.584 -0.032 0.000 1.181 46 A CA 1.654 53.660 52.037 -0.052 0.000 0.627 46 A CB -0.768 18.246 19.000 0.024 0.000 0.818 46 A HN 0.304 nan 8.150 nan 0.000 0.445 47 L N -0.580 120.644 121.223 0.001 0.000 2.093 47 L HA -0.047 4.324 4.340 0.052 0.000 0.208 47 L C 2.957 179.831 176.870 0.007 0.000 1.085 47 L CA 1.692 56.534 54.840 0.003 0.000 0.755 47 L CB -1.082 40.977 42.059 0.001 0.000 0.904 47 L HN 0.398 nan 8.230 nan 0.000 0.435 48 A N -0.959 121.873 122.820 0.020 0.000 1.858 48 A HA -0.229 4.122 4.320 0.052 0.000 0.216 48 A C 2.227 179.804 177.584 -0.011 0.000 1.190 48 A CA 1.652 53.693 52.037 0.006 0.000 0.617 48 A CB -1.055 17.949 19.000 0.006 0.000 0.827 48 A HN 0.308 nan 8.150 nan 0.000 0.443 49 F N 0.465 120.334 119.950 -0.135 0.000 2.161 49 F HA -0.119 4.439 4.527 0.051 0.000 0.300 49 F C 2.597 178.410 175.800 0.022 0.000 1.089 49 F CA 1.405 59.358 58.000 -0.078 0.000 1.282 49 F CB -0.604 38.096 39.000 -0.500 0.000 1.010 49 F HN 0.302 nan 8.300 nan 0.000 0.485 50 G N -0.319 108.543 108.800 0.103 0.000 2.394 50 G HA2 -0.157 3.834 3.960 0.052 0.000 0.214 50 G HA3 -0.157 3.834 3.960 0.052 0.000 0.214 50 G C 1.620 176.523 174.900 0.005 0.000 1.176 50 G CA 0.534 45.665 45.100 0.052 0.000 0.786 50 G HN 0.313 nan 8.290 nan 0.000 0.533 51 L N 0.824 122.037 121.223 -0.018 0.000 2.362 51 L HA 0.065 4.436 4.340 0.052 0.000 0.219 51 L C 3.198 180.008 176.870 -0.101 0.000 1.134 51 L CA 0.528 55.331 54.840 -0.061 0.000 0.807 51 L CB -0.227 41.789 42.059 -0.072 0.000 0.927 51 L HN 0.311 nan 8.230 nan 0.000 0.447 52 A N 0.329 123.109 122.820 -0.066 0.000 1.897 52 A HA -0.109 4.242 4.320 0.052 0.000 0.215 52 A C 2.155 179.704 177.584 -0.059 0.000 1.181 52 A CA 1.021 53.014 52.037 -0.074 0.000 0.620 52 A CB -0.241 18.824 19.000 0.108 0.000 0.821 52 A HN 0.192 nan 8.150 nan 0.000 0.443 53 I N 0.094 120.617 120.570 -0.079 0.000 2.233 53 I HA -0.134 4.067 4.170 0.052 0.000 0.243 53 I C 2.705 178.738 176.117 -0.139 0.000 1.093 53 I CA 1.535 62.711 61.300 -0.207 0.000 1.380 53 I CB -1.932 35.911 38.000 -0.262 0.000 1.067 53 I HN 0.339 nan 8.210 nan 0.000 0.413 54 G N -0.036 108.705 108.800 -0.100 0.000 2.432 54 G HA2 -0.221 3.770 3.960 0.052 0.000 0.219 54 G HA3 -0.221 3.770 3.960 0.052 0.000 0.219 54 G C 1.690 176.536 174.900 -0.089 0.000 1.135 54 G CA 1.380 46.429 45.100 -0.085 0.000 0.767 54 G HN 0.325 nan 8.290 nan 0.000 0.550 55 T N 1.103 115.593 114.554 -0.106 0.000 2.732 55 T HA 0.028 4.409 4.350 0.052 0.000 0.261 55 T C 2.426 177.062 174.700 -0.107 0.000 1.040 55 T CA 0.738 62.770 62.100 -0.114 0.000 1.145 55 T CB -0.211 68.559 68.868 -0.162 0.000 0.866 55 T HN 0.137 nan 8.240 nan 0.000 0.427 56 L N 0.805 121.958 121.223 -0.117 0.000 2.141 56 L HA -0.049 4.321 4.340 0.052 0.000 0.209 56 L C 2.996 179.807 176.870 -0.098 0.000 1.094 56 L CA 0.942 55.716 54.840 -0.109 0.000 0.763 56 L CB -0.668 41.324 42.059 -0.112 0.000 0.908 56 L HN 0.243 nan 8.230 nan 0.000 0.437 57 A N -0.129 122.631 122.820 -0.099 0.000 1.858 57 A HA -0.309 4.042 4.320 0.052 0.000 0.216 57 A C 2.203 179.754 177.584 -0.055 0.000 1.190 57 A CA 2.000 53.991 52.037 -0.076 0.000 0.617 57 A CB -0.617 18.336 19.000 -0.078 0.000 0.827 57 A HN 0.385 nan 8.150 nan 0.000 0.443 58 Q N -0.220 119.545 119.800 -0.057 0.000 2.014 58 Q HA -0.145 4.226 4.340 0.052 0.000 0.207 58 Q C 2.120 178.096 176.000 -0.041 0.000 0.993 58 Q CA 2.751 58.527 55.803 -0.045 0.000 0.850 58 Q CB -0.639 28.070 28.738 -0.049 0.000 0.916 58 Q HN 0.573 nan 8.270 nan 0.000 0.417 59 A N -0.436 122.353 122.820 -0.051 0.000 1.858 59 A HA -0.084 4.267 4.320 0.052 0.000 0.216 59 A C 1.953 179.513 177.584 -0.040 0.000 1.190 59 A CA 1.703 53.713 52.037 -0.045 0.000 0.617 59 A CB -0.513 18.453 19.000 -0.057 0.000 0.827 59 A HN 0.444 nan 8.150 nan 0.000 0.443 60 L N -1.454 119.737 121.223 -0.055 0.000 2.638 60 L HA 0.193 4.564 4.340 0.052 0.000 0.232 60 L C 2.470 179.311 176.870 -0.049 0.000 1.099 60 L CA 0.361 55.166 54.840 -0.059 0.000 0.883 60 L CB -0.127 41.874 42.059 -0.097 0.000 1.136 60 L HN 0.455 nan 8.230 nan 0.000 0.492 61 G N 1.906 110.685 108.800 -0.036 0.000 2.469 61 G HA2 -0.197 3.794 3.960 0.052 0.000 0.220 61 G HA3 -0.197 3.794 3.960 0.052 0.000 0.220 61 G C -0.794 174.113 174.900 0.012 0.000 1.136 61 G CA 0.774 45.869 45.100 -0.008 0.000 0.759 61 G HN 0.301 nan 8.290 nan 0.000 0.562 62 P HA 0.048 nan 4.420 nan 0.000 0.226 62 P C 1.824 179.139 177.300 0.026 0.000 1.153 62 P CA 0.338 63.451 63.100 0.022 0.000 0.777 62 P CB 0.130 31.839 31.700 0.015 0.000 0.794 63 V N -0.139 119.783 119.914 0.013 0.000 2.346 63 V HA -0.133 4.018 4.120 0.052 0.000 0.244 63 V C 2.223 178.330 176.094 0.021 0.000 1.037 63 V CA 2.459 64.770 62.300 0.018 0.000 1.029 63 V CB -1.123 30.704 31.823 0.006 0.000 0.663 63 V HN 0.303 nan 8.190 nan 0.000 0.454 64 S N -1.955 113.742 115.700 -0.005 0.000 2.663 64 S HA 0.456 4.957 4.470 0.052 0.000 0.247 64 S C 1.515 176.151 174.600 0.060 0.000 1.074 64 S CA 0.976 59.178 58.200 0.002 0.000 0.955 64 S CB 1.406 64.478 63.200 -0.213 0.000 0.901 64 S HN 1.077 nan 8.310 nan 0.000 0.505 65 G N 1.182 110.023 108.800 0.068 0.000 2.253 65 G HA2 0.129 4.120 3.960 0.052 0.000 0.209 65 G HA3 0.129 4.120 3.960 0.052 0.000 0.209 65 G C 1.058 176.098 174.900 0.233 0.000 0.997 65 G CA 0.142 45.356 45.100 0.191 0.000 0.640 65 G HN 1.817 nan 8.290 nan 0.000 0.496 66 G N 0.001 108.831 108.800 0.049 0.000 2.372 66 G HA2 -0.276 3.715 3.960 0.052 0.000 0.297 66 G HA3 -0.276 3.715 3.960 0.052 0.000 0.297 66 G C 0.660 175.631 174.900 0.119 0.000 1.005 66 G CA 1.439 46.539 45.100 0.000 0.000 1.173 66 G HN 1.055 nan 8.290 nan 0.000 0.511 67 H N 0.141 119.195 119.070 -0.028 0.000 2.333 67 H HA 0.071 4.657 4.556 0.051 0.000 0.302 67 H C 2.265 177.546 175.328 -0.078 0.000 1.075 67 H CA 0.470 56.518 56.048 0.000 0.000 1.348 67 H CB 0.129 29.957 29.762 0.109 0.000 1.393 67 H HN 0.655 nan 8.280 nan 0.000 0.509 68 I N 1.013 121.586 120.570 0.005 0.000 6.104 68 I HA -0.322 3.879 4.170 0.052 0.000 0.150 68 I C -0.241 175.849 176.117 -0.044 0.000 1.789 68 I CA 0.355 61.608 61.300 -0.078 0.000 2.209 68 I CB -1.522 36.361 38.000 -0.194 0.000 3.373 68 I HN 0.434 nan 8.210 nan 0.000 0.234 69 N N -0.006 118.712 118.700 0.029 0.000 2.697 69 N HA 0.271 5.042 4.740 0.052 0.000 0.271 69 N C -2.102 173.450 175.510 0.071 0.000 1.149 69 N CA -1.611 51.453 53.050 0.023 0.000 0.939 69 N CB 1.678 40.148 38.487 -0.027 0.000 1.534 69 N HN -0.348 nan 8.380 nan 0.000 0.556 70 P HA -0.069 nan 4.420 nan 0.000 0.218 70 P C 0.975 178.334 177.300 0.099 0.000 1.148 70 P CA 1.385 64.541 63.100 0.094 0.000 0.822 70 P CB 0.315 32.045 31.700 0.051 0.000 0.784 71 A N -0.982 121.869 122.820 0.052 0.000 1.898 71 A HA -0.152 4.199 4.320 0.052 0.000 0.216 71 A C 2.128 179.769 177.584 0.095 0.000 1.181 71 A CA 1.458 53.539 52.037 0.074 0.000 0.620 71 A CB -1.502 17.522 19.000 0.039 0.000 0.819 71 A HN 0.133 nan 8.150 nan 0.000 0.442 72 I N -0.816 119.797 120.570 0.071 0.000 2.500 72 I HA -0.130 4.071 4.170 0.052 0.000 0.252 72 I C 2.518 178.680 176.117 0.076 0.000 1.142 72 I CA 1.328 62.674 61.300 0.076 0.000 1.451 72 I CB -0.265 37.731 38.000 -0.007 0.000 1.093 72 I HN 0.216 nan 8.210 nan 0.000 0.430 73 T N 1.068 115.710 114.554 0.146 0.000 2.622 73 T HA -0.200 4.181 4.350 0.052 0.000 0.266 73 T C 1.948 176.748 174.700 0.167 0.000 1.047 73 T CA 1.631 63.888 62.100 0.262 0.000 1.159 73 T CB -0.453 68.660 68.868 0.408 0.000 0.863 73 T HN 0.206 nan 8.240 nan 0.000 0.422 74 L N 0.751 122.070 121.223 0.161 0.000 2.043 74 L HA -0.178 4.193 4.340 0.052 0.000 0.212 74 L C 3.030 179.971 176.870 0.118 0.000 1.075 74 L CA 1.383 56.307 54.840 0.139 0.000 0.752 74 L CB -0.729 41.420 42.059 0.150 0.000 0.891 74 L HN 0.267 nan 8.230 nan 0.000 0.432 75 A N 0.062 122.966 122.820 0.140 0.000 1.908 75 A HA -0.201 4.150 4.320 0.052 0.000 0.218 75 A C 2.233 179.839 177.584 0.037 0.000 1.181 75 A CA 1.625 53.757 52.037 0.158 0.000 0.627 75 A CB -0.794 18.391 19.000 0.307 0.000 0.818 75 A HN 0.397 nan 8.150 nan 0.000 0.445 76 L N -1.073 120.146 121.223 -0.007 0.000 2.265 76 L HA -0.144 4.227 4.340 0.052 0.000 0.215 76 L C 2.483 179.257 176.870 -0.161 0.000 1.117 76 L CA 0.877 55.608 54.840 -0.183 0.000 0.782 76 L CB -0.404 41.557 42.059 -0.164 0.000 0.914 76 L HN 0.517 nan 8.230 nan 0.000 0.441 77 L N -0.921 120.282 121.223 -0.033 0.000 2.023 77 L HA -0.109 4.262 4.340 0.052 0.000 0.205 77 L C 2.375 179.241 176.870 -0.007 0.000 1.073 77 L CA 1.444 56.282 54.840 -0.005 0.000 0.745 77 L CB -0.264 41.829 42.059 0.057 0.000 0.900 77 L HN -0.130 nan 8.230 nan 0.000 0.435 78 V N 0.461 120.394 119.914 0.033 0.000 2.255 78 V HA -0.246 3.905 4.120 0.052 0.000 0.247 78 V C 2.333 178.479 176.094 0.086 0.000 1.051 78 V CA 1.984 64.338 62.300 0.090 0.000 1.018 78 V CB -1.581 30.323 31.823 0.135 0.000 0.641 78 V HN 0.644 nan 8.190 nan 0.000 0.445 79 G N -0.997 107.721 108.800 -0.136 0.000 3.061 79 G HA2 0.036 4.027 3.960 0.052 0.000 0.208 79 G HA3 0.036 4.027 3.960 0.052 0.000 0.208 79 G C 0.390 174.944 174.900 -0.578 0.000 1.175 79 G CA 0.289 45.097 45.100 -0.487 0.000 0.812 79 G HN 0.675 nan 8.290 nan 0.000 0.523 80 N N -1.147 117.398 118.700 -0.259 0.000 5.823 80 N HA -0.299 4.472 4.740 0.052 0.000 0.383 80 N C 0.655 175.927 175.510 -0.397 0.000 1.085 80 N CA 1.226 54.133 53.050 -0.237 0.000 2.375 80 N CB -0.119 38.286 38.487 -0.137 0.000 0.626 80 N HN 0.646 nan 8.380 nan 0.000 0.661 81 Q N -2.500 117.143 119.800 -0.261 0.000 2.435 81 Q HA -0.128 4.243 4.340 0.052 0.000 0.170 81 Q C -0.929 175.011 176.000 -0.100 0.000 0.583 81 Q CA 1.731 57.411 55.803 -0.205 0.000 1.334 81 Q CB -2.167 26.398 28.738 -0.289 0.000 1.013 81 Q HN 0.708 nan 8.270 nan 0.000 1.056 82 I N -2.181 118.343 120.570 -0.077 0.000 3.095 82 I HA 0.906 5.107 4.170 0.052 0.000 0.310 82 I C -0.128 175.991 176.117 0.003 0.000 1.196 82 I CA -0.704 60.588 61.300 -0.013 0.000 0.985 82 I CB 2.159 40.164 38.000 0.008 0.000 1.250 82 I HN 0.343 nan 8.210 nan 0.000 0.446 83 S N 3.710 119.434 115.700 0.040 0.000 2.652 83 S HA 0.383 4.884 4.470 0.052 0.000 0.270 83 S C 0.962 175.617 174.600 0.092 0.000 1.243 83 S CA -0.803 57.435 58.200 0.064 0.000 0.999 83 S CB 1.690 64.943 63.200 0.087 0.000 0.973 83 S HN 0.896 nan 8.310 nan 0.000 0.544 84 L N 0.346 121.624 121.223 0.092 0.000 1.971 84 L HA -0.134 4.237 4.340 0.052 0.000 0.215 84 L C 2.130 179.116 176.870 0.193 0.000 1.072 84 L CA 1.684 56.592 54.840 0.113 0.000 0.758 84 L CB -0.578 41.529 42.059 0.080 0.000 0.889 84 L HN 0.685 nan 8.230 nan 0.000 0.433 85 L N -0.062 121.299 121.223 0.231 0.000 2.083 85 L HA -0.217 4.154 4.340 0.052 0.000 0.209 85 L C 2.724 179.987 176.870 0.656 0.000 1.083 85 L CA 1.667 56.767 54.840 0.434 0.000 0.752 85 L CB -1.111 41.189 42.059 0.401 0.000 0.899 85 L HN 0.297 nan 8.230 nan 0.000 0.433 86 R N -0.562 120.205 120.500 0.446 0.000 2.096 86 R HA -0.170 4.201 4.340 0.052 0.000 0.235 86 R C 2.169 178.502 176.300 0.055 0.000 1.127 86 R CA 1.348 57.633 56.100 0.308 0.000 0.968 86 R CB -0.124 30.167 30.300 -0.015 0.000 0.861 86 R HN 0.338 nan 8.270 nan 0.000 0.440 87 A N 0.732 123.634 122.820 0.138 0.000 1.877 87 A HA -0.194 4.157 4.320 0.052 0.000 0.216 87 A C 1.949 179.674 177.584 0.235 0.000 1.186 87 A CA 1.354 53.488 52.037 0.161 0.000 0.620 87 A CB -0.845 18.249 19.000 0.156 0.000 0.822 87 A HN 0.557 nan 8.150 nan 0.000 0.443 88 F N 0.270 120.294 119.950 0.123 0.000 2.046 88 F HA -0.196 4.361 4.527 0.050 0.000 0.297 88 F C 1.861 177.656 175.800 -0.009 0.000 1.123 88 F CA 1.930 59.916 58.000 -0.022 0.000 1.199 88 F CB -0.727 38.123 39.000 -0.250 0.000 0.972 88 F HN 0.189 nan 8.300 nan 0.000 0.474 89 F N -1.309 118.541 119.950 -0.166 0.000 2.234 89 F HA -0.152 4.405 4.527 0.050 0.000 0.299 89 F C 2.165 177.959 175.800 -0.011 0.000 1.087 89 F CA 0.934 58.781 58.000 -0.255 0.000 1.340 89 F CB -1.150 37.941 39.000 0.151 0.000 1.031 89 F HN 0.005 nan 8.300 nan 0.000 0.500 90 Y N 0.105 120.431 120.300 0.042 0.000 2.163 90 Y HA -0.156 4.425 4.550 0.052 0.000 0.288 90 Y C 2.560 178.459 175.900 -0.002 0.000 1.136 90 Y CA 0.621 58.713 58.100 -0.013 0.000 1.147 90 Y CB -1.147 37.303 38.460 -0.016 0.000 0.987 90 Y HN -0.181 nan 8.280 nan 0.000 0.509 91 V N -0.346 119.672 119.914 0.174 0.000 2.626 91 V HA -0.271 3.880 4.120 0.052 0.000 0.252 91 V C 2.424 178.552 176.094 0.056 0.000 1.067 91 V CA 1.475 63.846 62.300 0.119 0.000 1.081 91 V CB -1.308 30.597 31.823 0.137 0.000 0.686 91 V HN 0.415 nan 8.190 nan 0.000 0.468 92 A N -0.134 122.636 122.820 -0.083 0.000 1.929 92 A HA 0.051 4.402 4.320 0.052 0.000 0.216 92 A C 2.363 179.970 177.584 0.039 0.000 1.176 92 A CA 1.642 53.618 52.037 -0.102 0.000 0.628 92 A CB -0.481 18.267 19.000 -0.421 0.000 0.816 92 A HN 0.531 nan 8.150 nan 0.000 0.444 93 A N -0.655 122.194 122.820 0.049 0.000 1.970 93 A HA -0.070 4.281 4.320 0.052 0.000 0.216 93 A C 2.071 179.749 177.584 0.156 0.000 1.170 93 A CA 1.359 53.466 52.037 0.117 0.000 0.645 93 A CB -0.382 18.655 19.000 0.062 0.000 0.816 93 A HN 0.613 nan 8.150 nan 0.000 0.447 94 Q N -0.141 119.715 119.800 0.094 0.000 2.046 94 Q HA -0.034 4.337 4.340 0.052 0.000 0.200 94 Q C 1.987 178.082 176.000 0.158 0.000 0.975 94 Q CA 1.465 57.322 55.803 0.090 0.000 0.836 94 Q CB -0.351 28.428 28.738 0.069 0.000 0.896 94 Q HN 0.651 nan 8.270 nan 0.000 0.428 95 L N -0.101 121.248 121.223 0.209 0.000 2.083 95 L HA -0.161 4.210 4.340 0.052 0.000 0.209 95 L C 2.288 179.347 176.870 0.315 0.000 1.083 95 L CA 0.690 55.736 54.840 0.344 0.000 0.752 95 L CB -0.447 41.868 42.059 0.426 0.000 0.899 95 L HN 0.093 nan 8.230 nan 0.000 0.433 96 V N 0.099 120.176 119.914 0.273 0.000 2.453 96 V HA -0.127 4.024 4.120 0.052 0.000 0.247 96 V C 2.542 178.827 176.094 0.320 0.000 1.048 96 V CA 1.841 64.313 62.300 0.286 0.000 1.049 96 V CB -0.964 31.024 31.823 0.275 0.000 0.672 96 V HN 0.551 nan 8.190 nan 0.000 0.457 97 G N -0.499 108.472 108.800 0.285 0.000 2.421 97 G HA2 -0.090 3.901 3.960 0.052 0.000 0.217 97 G HA3 -0.090 3.901 3.960 0.052 0.000 0.217 97 G C 1.760 176.656 174.900 -0.007 0.000 1.143 97 G CA 0.869 45.958 45.100 -0.019 0.000 0.784 97 G HN 0.560 nan 8.290 nan 0.000 0.541 98 A N 1.071 123.938 122.820 0.078 0.000 1.883 98 A HA -0.027 4.324 4.320 0.052 0.000 0.217 98 A C 2.367 179.983 177.584 0.054 0.000 1.186 98 A CA 1.433 53.515 52.037 0.074 0.000 0.624 98 A CB -0.415 18.667 19.000 0.137 0.000 0.822 98 A HN 0.357 nan 8.150 nan 0.000 0.444 99 I N -0.181 120.439 120.570 0.083 0.000 2.179 99 I HA -0.281 3.920 4.170 0.052 0.000 0.242 99 I C 2.978 179.128 176.117 0.054 0.000 1.088 99 I CA 1.081 62.405 61.300 0.041 0.000 1.357 99 I CB -0.371 37.657 38.000 0.047 0.000 1.051 99 I HN 0.351 nan 8.210 nan 0.000 0.409 100 A N 0.881 123.759 122.820 0.096 0.000 1.892 100 A HA -0.194 4.157 4.320 0.052 0.000 0.218 100 A C 2.446 180.055 177.584 0.041 0.000 1.188 100 A CA 2.218 54.313 52.037 0.097 0.000 0.631 100 A CB -1.564 17.532 19.000 0.160 0.000 0.822 100 A HN 0.477 nan 8.150 nan 0.000 0.447 101 G N -0.997 107.806 108.800 0.006 0.000 2.403 101 G HA2 0.088 4.079 3.960 0.052 0.000 0.216 101 G HA3 0.088 4.079 3.960 0.052 0.000 0.216 101 G C 1.724 176.675 174.900 0.086 0.000 1.154 101 G CA 1.312 46.437 45.100 0.042 0.000 0.784 101 G HN 0.813 nan 8.290 nan 0.000 0.538 102 A N 0.992 123.831 122.820 0.033 0.000 1.902 102 A HA 0.143 4.494 4.320 0.052 0.000 0.217 102 A C 2.690 180.309 177.584 0.059 0.000 1.181 102 A CA 2.103 54.150 52.037 0.015 0.000 0.623 102 A CB -1.062 17.927 19.000 -0.018 0.000 0.818 102 A HN 0.493 nan 8.150 nan 0.000 0.443 103 G N 0.098 108.931 108.800 0.055 0.000 2.421 103 G HA2 -0.175 3.816 3.960 0.052 0.000 0.216 103 G HA3 -0.175 3.816 3.960 0.052 0.000 0.216 103 G C 1.452 176.434 174.900 0.137 0.000 1.171 103 G CA 1.232 46.376 45.100 0.074 0.000 0.775 103 G HN 0.478 nan 8.290 nan 0.000 0.543 104 I N 0.037 120.685 120.570 0.131 0.000 2.394 104 I HA -0.044 4.157 4.170 0.052 0.000 0.251 104 I C 2.452 178.706 176.117 0.229 0.000 1.136 104 I CA 0.311 61.699 61.300 0.146 0.000 1.425 104 I CB -0.161 37.888 38.000 0.081 0.000 1.079 104 I HN 0.123 nan 8.210 nan 0.000 0.425 105 L N -0.160 121.215 121.223 0.253 0.000 2.056 105 L HA -0.241 4.130 4.340 0.052 0.000 0.207 105 L C 2.473 179.382 176.870 0.065 0.000 1.078 105 L CA 1.805 56.718 54.840 0.122 0.000 0.749 105 L CB -0.843 41.150 42.059 -0.109 0.000 0.901 105 L HN 0.255 nan 8.230 nan 0.000 0.433 106 Y N 0.235 120.521 120.300 -0.024 0.000 2.081 106 Y HA -0.238 4.343 4.550 0.051 0.000 0.280 106 Y C 2.319 178.206 175.900 -0.021 0.000 1.163 106 Y CA 2.119 60.194 58.100 -0.042 0.000 1.135 106 Y CB -0.872 37.570 38.460 -0.031 0.000 0.970 106 Y HN 0.227 nan 8.280 nan 0.000 0.498 107 G N -1.129 107.782 108.800 0.185 0.000 2.475 107 G HA2 -0.254 3.737 3.960 0.052 0.000 0.220 107 G HA3 -0.254 3.737 3.960 0.052 0.000 0.220 107 G C 1.593 176.498 174.900 0.007 0.000 1.125 107 G CA 1.391 46.549 45.100 0.097 0.000 0.755 107 G HN 0.421 nan 8.290 nan 0.000 0.565 108 V N 0.231 120.157 119.914 0.020 0.000 3.085 108 V HA 0.488 4.639 4.120 0.052 0.000 0.245 108 V C 1.765 177.846 176.094 -0.022 0.000 1.114 108 V CA 0.563 62.882 62.300 0.031 0.000 1.108 108 V CB 0.156 32.058 31.823 0.131 0.000 0.798 108 V HN 0.463 nan 8.190 nan 0.000 0.471 109 A N 3.089 125.848 122.820 -0.102 0.000 2.488 109 A HA 0.432 4.783 4.320 0.052 0.000 0.249 109 A C -2.188 175.269 177.584 -0.211 0.000 1.083 109 A CA -0.814 51.111 52.037 -0.186 0.000 0.768 109 A CB -0.424 18.390 19.000 -0.310 0.000 1.017 109 A HN 0.306 nan 8.150 nan 0.000 0.496 110 P HA 0.097 nan 4.420 nan 0.000 0.271 110 P C 0.978 178.157 177.300 -0.201 0.000 1.218 110 P CA -0.268 62.753 63.100 -0.132 0.000 0.780 110 P CB 0.633 32.316 31.700 -0.028 0.000 0.901 111 L N 1.748 122.875 121.223 -0.160 0.000 2.010 111 L HA -0.282 4.088 4.340 0.052 0.000 0.219 111 L C 2.108 178.888 176.870 -0.150 0.000 1.077 111 L CA 2.293 57.039 54.840 -0.156 0.000 0.773 111 L CB -1.088 40.909 42.059 -0.103 0.000 0.892 111 L HN 0.508 nan 8.230 nan 0.000 0.436 112 N N 0.033 118.663 118.700 -0.116 0.000 2.571 112 N HA -0.074 4.696 4.740 0.052 0.000 0.189 112 N C 0.948 176.366 175.510 -0.153 0.000 1.154 112 N CA 1.219 54.210 53.050 -0.098 0.000 0.907 112 N CB 0.147 38.608 38.487 -0.043 0.000 0.977 112 N HN 0.353 nan 8.380 nan 0.000 0.449 113 A N -0.341 122.313 122.820 -0.278 0.000 2.242 113 A HA 0.240 4.591 4.320 0.052 0.000 0.205 113 A C 2.084 179.359 177.584 -0.515 0.000 1.353 113 A CA -0.225 51.524 52.037 -0.480 0.000 1.005 113 A CB 0.034 18.501 19.000 -0.889 0.000 1.127 113 A HN 0.118 nan 8.150 nan 0.000 0.498 114 R N 0.072 120.328 120.500 -0.406 0.000 2.115 114 R HA -0.032 4.339 4.340 0.052 0.000 0.239 114 R C 1.686 177.849 176.300 -0.229 0.000 1.133 114 R CA 1.926 57.828 56.100 -0.331 0.000 0.935 114 R CB -0.511 29.609 30.300 -0.299 0.000 0.853 114 R HN 0.789 nan 8.270 nan 0.000 0.433 115 G N -0.647 108.051 108.800 -0.170 0.000 2.561 115 G HA2 -0.502 3.489 3.960 0.052 0.000 0.289 115 G HA3 -0.502 3.489 3.960 0.052 0.000 0.289 115 G C 0.408 175.277 174.900 -0.051 0.000 1.169 115 G CA 1.261 46.297 45.100 -0.106 0.000 0.980 115 G HN 0.659 nan 8.290 nan 0.000 0.550 116 N N -3.835 114.846 118.700 -0.031 0.000 2.424 116 N HA -0.149 4.622 4.740 0.052 0.000 0.191 116 N C 0.951 176.434 175.510 -0.044 0.000 1.627 116 N CA 1.938 54.965 53.050 -0.039 0.000 3.232 116 N CB -1.291 37.159 38.487 -0.062 0.000 1.097 116 N HN 2.353 nan 8.380 nan 0.000 0.744 117 L N -0.224 120.956 121.223 -0.071 0.000 3.976 117 L HA -0.137 4.234 4.340 0.052 0.000 0.418 117 L C 0.583 177.403 176.870 -0.083 0.000 1.177 117 L CA 2.094 56.887 54.840 -0.078 0.000 0.968 117 L CB -1.734 40.317 42.059 -0.014 0.000 1.933 117 L HN 1.445 nan 8.230 nan 0.000 0.976 118 A N -2.698 120.072 122.820 -0.084 0.000 2.869 118 A HA -0.170 4.181 4.320 0.052 0.000 0.280 118 A C 0.703 178.245 177.584 -0.070 0.000 1.458 118 A CA 0.753 52.750 52.037 -0.066 0.000 0.776 118 A CB -2.223 16.753 19.000 -0.040 0.000 1.028 118 A HN 0.790 nan 8.150 nan 0.000 0.547 119 V N 0.167 120.036 119.914 -0.074 0.000 3.032 119 V HA 0.002 4.153 4.120 0.052 0.000 0.307 119 V C 1.246 177.242 176.094 -0.163 0.000 1.097 119 V CA 0.756 63.000 62.300 -0.094 0.000 1.191 119 V CB 0.439 32.236 31.823 -0.043 0.000 0.964 119 V HN 0.737 nan 8.190 nan 0.000 0.494 120 N N 1.260 119.772 118.700 -0.314 0.000 2.482 120 N HA 0.558 5.329 4.740 0.052 0.000 0.260 120 N C -0.427 174.938 175.510 -0.242 0.000 1.236 120 N CA 0.413 53.131 53.050 -0.553 0.000 0.938 120 N CB 0.730 38.337 38.487 -1.467 0.000 1.128 120 N HN 0.989 nan 8.380 nan 0.000 0.448 121 A N 1.493 124.258 122.820 -0.091 0.000 2.530 121 A HA 0.263 4.613 4.320 0.052 0.000 0.297 121 A C -0.859 176.819 177.584 0.157 0.000 1.059 121 A CA -0.697 51.423 52.037 0.138 0.000 0.782 121 A CB 0.623 19.662 19.000 0.065 0.000 1.301 121 A HN 0.513 nan 8.150 nan 0.000 0.394 122 L N 2.564 123.920 121.223 0.222 0.000 2.514 122 L HA 0.010 4.381 4.340 0.052 0.000 0.280 122 L C 1.193 178.126 176.870 0.106 0.000 1.223 122 L CA 0.034 54.971 54.840 0.162 0.000 0.864 122 L CB 0.341 42.480 42.059 0.132 0.000 1.118 122 L HN 0.909 nan 8.230 nan 0.000 0.494 123 N N 2.672 121.431 118.700 0.098 0.000 2.412 123 N HA -0.118 4.653 4.740 0.052 0.000 0.258 123 N C 0.649 176.198 175.510 0.064 0.000 1.236 123 N CA 0.177 53.264 53.050 0.063 0.000 0.882 123 N CB 0.447 38.959 38.487 0.042 0.000 1.066 123 N HN 0.565 nan 8.380 nan 0.000 0.465 124 N N 2.506 121.235 118.700 0.048 0.000 2.453 124 N HA -0.020 4.751 4.740 0.052 0.000 0.183 124 N C 0.536 176.074 175.510 0.047 0.000 1.041 124 N CA 0.618 53.698 53.050 0.050 0.000 0.900 124 N CB 0.160 38.671 38.487 0.041 0.000 0.961 124 N HN 0.555 nan 8.380 nan 0.000 0.443 125 N N -0.824 117.898 118.700 0.037 0.000 2.398 125 N HA -0.006 4.765 4.740 0.052 0.000 0.188 125 N C -0.469 175.074 175.510 0.056 0.000 1.122 125 N CA 0.535 53.606 53.050 0.034 0.000 0.866 125 N CB 0.602 39.094 38.487 0.009 0.000 0.970 125 N HN 0.055 nan 8.380 nan 0.000 0.462 126 T N 0.493 115.095 114.554 0.080 0.000 2.797 126 T HA 0.173 4.554 4.350 0.052 0.000 0.279 126 T C 0.162 174.930 174.700 0.114 0.000 0.991 126 T CA -0.244 61.931 62.100 0.125 0.000 0.979 126 T CB 2.453 71.432 68.868 0.185 0.000 0.943 126 T HN -0.190 nan 8.240 nan 0.000 0.444 127 T N 3.224 117.846 114.554 0.113 0.000 2.851 127 T HA 0.079 4.460 4.350 0.052 0.000 0.298 127 T C 1.643 176.410 174.700 0.112 0.000 0.977 127 T CA -0.149 62.014 62.100 0.105 0.000 1.126 127 T CB 0.784 69.707 68.868 0.092 0.000 0.916 127 T HN 0.592 nan 8.240 nan 0.000 0.529 128 Q N 2.361 122.244 119.800 0.139 0.000 2.197 128 Q HA -0.116 4.255 4.340 0.052 0.000 0.207 128 Q C 2.336 178.441 176.000 0.175 0.000 0.984 128 Q CA 1.538 57.440 55.803 0.165 0.000 0.869 128 Q CB -0.166 28.787 28.738 0.358 0.000 0.906 128 Q HN 0.904 nan 8.270 nan 0.000 0.426 129 G N 0.370 109.285 108.800 0.193 0.000 2.394 129 G HA2 -0.252 3.739 3.960 0.052 0.000 0.214 129 G HA3 -0.252 3.739 3.960 0.052 0.000 0.214 129 G C 1.185 176.127 174.900 0.069 0.000 1.176 129 G CA 0.354 45.557 45.100 0.172 0.000 0.786 129 G HN 0.253 nan 8.290 nan 0.000 0.533 130 Q N 0.158 119.993 119.800 0.058 0.000 2.096 130 Q HA -0.180 4.191 4.340 0.052 0.000 0.208 130 Q C 2.967 178.939 176.000 -0.046 0.000 0.993 130 Q CA 1.690 57.505 55.803 0.021 0.000 0.862 130 Q CB -0.308 28.479 28.738 0.081 0.000 0.915 130 Q HN 0.478 nan 8.270 nan 0.000 0.416 131 A N 0.603 123.418 122.820 -0.007 0.000 1.969 131 A HA -0.202 4.149 4.320 0.052 0.000 0.218 131 A C 2.005 179.512 177.584 -0.129 0.000 1.169 131 A CA 1.609 53.620 52.037 -0.043 0.000 0.635 131 A CB -0.515 18.499 19.000 0.022 0.000 0.810 131 A HN 0.537 nan 8.150 nan 0.000 0.445 132 M N -0.429 119.086 119.600 -0.141 0.000 2.123 132 M HA -0.051 4.460 4.480 0.052 0.000 0.263 132 M C 1.707 177.944 176.300 -0.105 0.000 1.069 132 M CA 2.137 57.334 55.300 -0.172 0.000 1.133 132 M CB -0.520 31.986 32.600 -0.158 0.000 1.356 132 M HN 0.006 nan 8.290 nan 0.000 0.415 133 V N 0.219 120.082 119.914 -0.085 0.000 2.332 133 V HA -0.245 3.906 4.120 0.052 0.000 0.248 133 V C 2.511 178.512 176.094 -0.155 0.000 1.055 133 V CA 1.858 64.100 62.300 -0.096 0.000 1.038 133 V CB -1.022 30.747 31.823 -0.089 0.000 0.651 133 V HN 0.511 nan 8.190 nan 0.000 0.450 134 V N -0.350 119.418 119.914 -0.244 0.000 2.261 134 V HA -0.224 3.927 4.120 0.052 0.000 0.246 134 V C 2.629 178.597 176.094 -0.211 0.000 1.047 134 V CA 2.004 64.095 62.300 -0.349 0.000 1.015 134 V CB -0.605 30.812 31.823 -0.677 0.000 0.642 134 V HN 0.551 nan 8.190 nan 0.000 0.446 135 E N -0.278 119.826 120.200 -0.161 0.000 2.118 135 E HA -0.236 4.145 4.350 0.052 0.000 0.195 135 E C 2.164 178.727 176.600 -0.062 0.000 0.992 135 E CA 1.265 57.604 56.400 -0.103 0.000 0.804 135 E CB -0.397 29.258 29.700 -0.074 0.000 0.741 135 E HN 0.542 nan 8.360 nan 0.000 0.458 136 L N 0.802 121.992 121.223 -0.055 0.000 1.971 136 L HA -0.237 4.134 4.340 0.052 0.000 0.215 136 L C 2.436 179.317 176.870 0.017 0.000 1.072 136 L CA 1.469 56.304 54.840 -0.008 0.000 0.758 136 L CB -0.227 41.815 42.059 -0.027 0.000 0.889 136 L HN 0.087 nan 8.230 nan 0.000 0.433 137 I N -0.686 119.859 120.570 -0.042 0.000 2.394 137 I HA -0.317 3.884 4.170 0.052 0.000 0.251 137 I C 2.292 178.434 176.117 0.042 0.000 1.136 137 I CA 1.035 62.321 61.300 -0.022 0.000 1.425 137 I CB -0.195 37.750 38.000 -0.092 0.000 1.079 137 I HN 0.318 nan 8.210 nan 0.000 0.425 138 L N 0.140 121.353 121.223 -0.016 0.000 2.093 138 L HA -0.165 4.206 4.340 0.052 0.000 0.208 138 L C 2.784 179.647 176.870 -0.011 0.000 1.085 138 L CA 1.911 56.735 54.840 -0.027 0.000 0.755 138 L CB -1.030 40.980 42.059 -0.082 0.000 0.904 138 L HN 0.418 nan 8.230 nan 0.000 0.435 139 T N -3.133 111.423 114.554 0.004 0.000 2.978 139 T HA -0.140 4.241 4.350 0.052 0.000 0.262 139 T C 1.752 176.446 174.700 -0.010 0.000 1.063 139 T CA 0.256 62.345 62.100 -0.018 0.000 1.140 139 T CB -0.491 68.370 68.868 -0.011 0.000 0.886 139 T HN 0.199 nan 8.240 nan 0.000 0.470 140 F N 3.569 123.475 119.950 -0.073 0.000 2.065 140 F HA -0.206 4.354 4.527 0.054 0.000 0.298 140 F C 2.602 178.340 175.800 -0.103 0.000 1.112 140 F CA 2.359 60.319 58.000 -0.066 0.000 1.212 140 F CB -0.518 38.461 39.000 -0.034 0.000 0.975 140 F HN 0.316 nan 8.300 nan 0.000 0.476 141 Q N 0.407 120.259 119.800 0.087 0.000 2.170 141 Q HA -0.179 4.192 4.340 0.052 0.000 0.203 141 Q C 1.877 177.756 176.000 -0.202 0.000 0.976 141 Q CA 2.027 57.794 55.803 -0.060 0.000 0.858 141 Q CB -1.130 27.632 28.738 0.040 0.000 0.907 141 Q HN 0.573 nan 8.270 nan 0.000 0.433 142 L N 0.383 121.497 121.223 -0.182 0.000 2.044 142 L HA 0.130 4.501 4.340 0.052 0.000 0.205 142 L C 2.325 178.959 176.870 -0.393 0.000 1.075 142 L CA 2.062 56.769 54.840 -0.221 0.000 0.747 142 L CB -1.061 40.905 42.059 -0.155 0.000 0.903 142 L HN 0.255 nan 8.230 nan 0.000 0.435 143 A N -0.510 122.018 122.820 -0.487 0.000 1.933 143 A HA -0.175 4.176 4.320 0.052 0.000 0.218 143 A C 2.225 178.988 177.584 -1.369 0.000 1.175 143 A CA 1.863 53.366 52.037 -0.891 0.000 0.628 143 A CB -0.994 17.622 19.000 -0.639 0.000 0.814 143 A HN 0.471 nan 8.150 nan 0.000 0.444 144 L N -0.385 120.299 121.223 -0.898 0.000 2.017 144 L HA -0.177 4.194 4.340 0.052 0.000 0.208 144 L C 2.671 179.200 176.870 -0.569 0.000 1.073 144 L CA 2.114 56.526 54.840 -0.714 0.000 0.745 144 L CB -0.972 40.742 42.059 -0.575 0.000 0.894 144 L HN 0.575 nan 8.230 nan 0.000 0.432 145 C N -0.882 118.155 119.300 -0.438 0.000 2.435 145 C HA -0.096 4.395 4.460 0.052 0.000 0.279 145 C C 2.747 177.548 174.990 -0.316 0.000 1.321 145 C CA 0.416 59.258 59.018 -0.293 0.000 1.752 145 C CB -0.909 26.706 27.740 -0.208 0.000 1.959 145 C HN 0.551 nan 8.230 nan 0.000 0.500 146 I N -0.018 120.284 120.570 -0.447 0.000 2.202 146 I HA -0.132 4.069 4.170 0.052 0.000 0.242 146 I C 2.325 178.298 176.117 -0.239 0.000 1.091 146 I CA 1.835 62.929 61.300 -0.343 0.000 1.368 146 I CB -0.514 37.241 38.000 -0.407 0.000 1.058 146 I HN 0.318 nan 8.210 nan 0.000 0.410 147 F N 0.664 120.363 119.950 -0.419 0.000 2.146 147 F HA -0.176 4.385 4.527 0.057 0.000 0.298 147 F C 2.687 178.098 175.800 -0.648 0.000 1.096 147 F CA 0.524 58.154 58.000 -0.616 0.000 1.275 147 F CB -0.505 37.776 39.000 -1.197 0.000 1.008 147 F HN 0.027 nan 8.300 nan 0.000 0.480 148 A N -0.487 122.059 122.820 -0.456 0.000 1.972 148 A HA -0.148 4.202 4.320 0.052 0.000 0.219 148 A C 2.170 179.708 177.584 -0.077 0.000 1.169 148 A CA 1.860 53.797 52.037 -0.167 0.000 0.635 148 A CB -0.771 18.196 19.000 -0.055 0.000 0.810 148 A HN 0.288 nan 8.150 nan 0.000 0.446 149 S N -0.958 114.685 115.700 -0.095 0.000 2.558 149 S HA 0.011 4.512 4.470 0.052 0.000 0.217 149 S C 1.423 176.008 174.600 -0.026 0.000 0.975 149 S CA 1.173 59.338 58.200 -0.057 0.000 0.912 149 S CB -0.030 63.127 63.200 -0.072 0.000 0.776 149 S HN 0.869 nan 8.310 nan 0.000 0.526 150 T N -2.112 112.439 114.554 -0.005 0.000 3.058 150 T HA 0.170 4.550 4.350 0.052 0.000 0.278 150 T C -0.133 174.605 174.700 0.063 0.000 0.974 150 T CA -0.446 61.675 62.100 0.034 0.000 0.893 150 T CB 0.055 68.959 68.868 0.060 0.000 1.138 150 T HN 0.015 nan 8.240 nan 0.000 0.529 151 D N 2.895 123.332 120.400 0.062 0.000 2.401 151 D HA 0.094 4.765 4.640 0.052 0.000 0.254 151 D C 1.489 177.815 176.300 0.044 0.000 1.192 151 D CA 0.349 54.404 54.000 0.092 0.000 0.885 151 D CB 1.653 42.516 40.800 0.105 0.000 1.147 151 D HN 0.381 nan 8.370 nan 0.000 0.478 152 S N 3.938 119.669 115.700 0.053 0.000 2.447 152 S HA -0.139 4.362 4.470 0.052 0.000 0.233 152 S C 1.428 176.035 174.600 0.012 0.000 1.006 152 S CA 0.506 58.726 58.200 0.033 0.000 0.957 152 S CB -0.009 63.218 63.200 0.044 0.000 0.773 152 S HN 0.548 nan 8.310 nan 0.000 0.507 153 R N 0.870 121.370 120.500 0.001 0.000 2.310 153 R HA 0.250 4.621 4.340 0.052 0.000 0.202 153 R C 0.978 177.238 176.300 -0.067 0.000 0.933 153 R CA -0.136 55.948 56.100 -0.027 0.000 1.054 153 R CB -0.113 30.167 30.300 -0.033 0.000 0.985 153 R HN 0.325 nan 8.270 nan 0.000 0.489 154 R N 1.812 122.269 120.500 -0.072 0.000 2.489 154 R HA -0.050 4.320 4.340 0.052 0.000 0.287 154 R C 1.084 177.350 176.300 -0.057 0.000 1.053 154 R CA 0.727 56.769 56.100 -0.096 0.000 1.036 154 R CB 0.792 31.043 30.300 -0.082 0.000 0.966 154 R HN 0.084 nan 8.270 nan 0.000 0.432 155 T N 0.363 114.882 114.554 -0.058 0.000 2.925 155 T HA -0.010 4.371 4.350 0.052 0.000 0.245 155 T C 0.701 175.387 174.700 -0.024 0.000 1.025 155 T CA 0.622 62.702 62.100 -0.033 0.000 1.149 155 T CB -0.137 68.714 68.868 -0.028 0.000 0.866 155 T HN 0.625 nan 8.240 nan 0.000 0.437 156 S N 2.770 118.454 115.700 -0.027 0.000 2.579 156 S HA 0.412 4.913 4.470 0.052 0.000 0.275 156 S C -2.695 171.895 174.600 -0.017 0.000 1.345 156 S CA -1.211 56.979 58.200 -0.016 0.000 1.031 156 S CB -0.031 63.162 63.200 -0.011 0.000 0.892 156 S HN 0.295 nan 8.310 nan 0.000 0.529 157 P HA 0.048 nan 4.420 nan 0.000 0.261 157 P C 0.611 177.903 177.300 -0.014 0.000 1.183 157 P CA -0.070 63.023 63.100 -0.011 0.000 0.761 157 P CB 0.495 32.190 31.700 -0.008 0.000 0.785 158 V N 3.405 123.310 119.914 -0.016 0.000 3.129 158 V HA 0.088 4.239 4.120 0.052 0.000 0.259 158 V C 1.407 177.489 176.094 -0.019 0.000 1.116 158 V CA 1.960 64.248 62.300 -0.019 0.000 1.127 158 V CB -1.215 30.597 31.823 -0.019 0.000 0.742 158 V HN 0.940 nan 8.190 nan 0.000 0.474 159 G N 0.653 109.444 108.800 -0.015 0.000 2.596 159 G HA2 -0.343 3.648 3.960 0.052 0.000 0.304 159 G HA3 -0.343 3.648 3.960 0.052 0.000 0.304 159 G C 0.442 175.331 174.900 -0.018 0.000 1.189 159 G CA 0.406 45.497 45.100 -0.015 0.000 0.986 159 G HN 1.342 nan 8.290 nan 0.000 0.548 160 S N 1.989 117.676 115.700 -0.021 0.000 2.461 160 S HA 0.652 5.153 4.470 0.052 0.000 0.322 160 S C -0.819 173.763 174.600 -0.030 0.000 1.063 160 S CA -0.464 57.722 58.200 -0.024 0.000 1.120 160 S CB 1.814 64.999 63.200 -0.025 0.000 0.968 160 S HN 0.334 nan 8.310 nan 0.000 0.467 161 P HA 0.028 nan 4.420 nan 0.000 0.217 161 P C 1.332 178.605 177.300 -0.045 0.000 1.151 161 P CA 0.958 64.035 63.100 -0.037 0.000 0.828 161 P CB 0.099 31.782 31.700 -0.029 0.000 0.788 162 A N -0.566 122.230 122.820 -0.041 0.000 1.930 162 A HA -0.115 4.236 4.320 0.052 0.000 0.217 162 A C 2.200 179.752 177.584 -0.053 0.000 1.175 162 A CA 1.275 53.282 52.037 -0.049 0.000 0.627 162 A CB -1.488 17.485 19.000 -0.046 0.000 0.815 162 A HN 0.123 nan 8.150 nan 0.000 0.443 163 L N -0.951 120.245 121.223 -0.045 0.000 2.270 163 L HA -0.050 4.321 4.340 0.052 0.000 0.210 163 L C 2.718 179.564 176.870 -0.040 0.000 1.104 163 L CA 0.885 55.700 54.840 -0.041 0.000 0.804 163 L CB -0.256 41.783 42.059 -0.034 0.000 0.937 163 L HN 0.337 nan 8.230 nan 0.000 0.450 164 S N 0.347 116.022 115.700 -0.043 0.000 2.348 164 S HA -0.147 4.354 4.470 0.052 0.000 0.221 164 S C 1.905 176.470 174.600 -0.059 0.000 1.033 164 S CA 1.101 59.273 58.200 -0.046 0.000 1.010 164 S CB -0.089 63.081 63.200 -0.050 0.000 0.891 164 S HN 0.177 nan 8.310 nan 0.000 0.442 165 I N 2.063 122.590 120.570 -0.072 0.000 2.163 165 I HA -0.139 4.062 4.170 0.052 0.000 0.243 165 I C 2.638 178.709 176.117 -0.075 0.000 1.085 165 I CA 1.359 62.604 61.300 -0.091 0.000 1.347 165 I CB -2.084 35.856 38.000 -0.100 0.000 1.044 165 I HN 0.339 nan 8.210 nan 0.000 0.408 166 G N 0.614 109.376 108.800 -0.064 0.000 2.446 166 G HA2 -0.198 3.793 3.960 0.052 0.000 0.217 166 G HA3 -0.198 3.793 3.960 0.052 0.000 0.217 166 G C 1.799 176.684 174.900 -0.025 0.000 1.168 166 G CA 0.537 45.607 45.100 -0.050 0.000 0.771 166 G HN 0.381 nan 8.290 nan 0.000 0.551 167 L N 0.723 121.931 121.223 -0.025 0.000 2.275 167 L HA -0.003 4.368 4.340 0.052 0.000 0.215 167 L C 3.042 179.909 176.870 -0.004 0.000 1.119 167 L CA 0.900 55.733 54.840 -0.010 0.000 0.790 167 L CB -0.183 41.867 42.059 -0.014 0.000 0.919 167 L HN 0.343 nan 8.230 nan 0.000 0.443 168 S N -0.369 115.318 115.700 -0.021 0.000 2.368 168 S HA -0.170 4.331 4.470 0.052 0.000 0.224 168 S C 2.009 176.611 174.600 0.002 0.000 1.029 168 S CA 1.442 59.627 58.200 -0.025 0.000 0.988 168 S CB -0.158 63.002 63.200 -0.067 0.000 0.838 168 S HN 0.311 nan 8.310 nan 0.000 0.462 169 V N 1.050 120.973 119.914 0.016 0.000 2.515 169 V HA -0.070 4.081 4.120 0.052 0.000 0.250 169 V C 2.146 178.349 176.094 0.181 0.000 1.058 169 V CA 2.638 64.995 62.300 0.095 0.000 1.064 169 V CB -1.294 30.598 31.823 0.115 0.000 0.675 169 V HN 0.585 nan 8.190 nan 0.000 0.461 170 T N 1.133 115.746 114.554 0.099 0.000 2.708 170 T HA -0.164 4.217 4.350 0.052 0.000 0.266 170 T C 1.790 176.547 174.700 0.095 0.000 1.037 170 T CA 2.062 64.210 62.100 0.081 0.000 1.146 170 T CB -0.413 68.476 68.868 0.035 0.000 0.865 170 T HN 0.484 nan 8.240 nan 0.000 0.435 171 L N 1.487 122.748 121.223 0.063 0.000 1.990 171 L HA -0.018 4.353 4.340 0.052 0.000 0.213 171 L C 2.499 179.405 176.870 0.059 0.000 1.072 171 L CA 2.298 57.169 54.840 0.052 0.000 0.755 171 L CB -1.182 40.894 42.059 0.028 0.000 0.889 171 L HN 0.301 nan 8.230 nan 0.000 0.432 172 G N -2.410 106.421 108.800 0.051 0.000 2.509 172 G HA2 -0.204 3.787 3.960 0.052 0.000 0.218 172 G HA3 -0.204 3.787 3.960 0.052 0.000 0.218 172 G C 1.444 176.320 174.900 -0.041 0.000 1.124 172 G CA 0.604 45.703 45.100 -0.000 0.000 0.776 172 G HN 0.609 nan 8.290 nan 0.000 0.547 173 H N -0.208 118.830 119.070 -0.053 0.000 2.482 173 H HA 0.172 4.759 4.556 0.051 0.000 0.286 173 H C 2.360 177.642 175.328 -0.076 0.000 1.017 173 H CA 0.420 56.404 56.048 -0.107 0.000 1.322 173 H CB 0.326 30.004 29.762 -0.140 0.000 1.426 173 H HN 0.295 nan 8.280 nan 0.000 0.546 174 L N 0.125 121.405 121.223 0.095 0.000 2.465 174 L HA -0.062 4.309 4.340 0.052 0.000 0.224 174 L C 1.955 178.921 176.870 0.160 0.000 1.145 174 L CA 0.257 55.153 54.840 0.092 0.000 0.834 174 L CB 0.228 42.344 42.059 0.096 0.000 0.944 174 L HN 0.044 nan 8.230 nan 0.000 0.451 175 V N -1.214 118.791 119.914 0.152 0.000 2.911 175 V HA 0.136 4.286 4.120 0.052 0.000 0.237 175 V C 2.420 178.708 176.094 0.324 0.000 1.156 175 V CA 1.142 63.607 62.300 0.274 0.000 1.180 175 V CB -0.148 31.814 31.823 0.231 0.000 0.932 175 V HN 0.369 nan 8.190 nan 0.000 0.483 176 G N 0.523 109.405 108.800 0.137 0.000 2.442 176 G HA2 -0.211 3.780 3.960 0.052 0.000 0.219 176 G HA3 -0.211 3.780 3.960 0.052 0.000 0.219 176 G C 1.523 176.421 174.900 -0.004 0.000 1.141 176 G CA 1.084 46.221 45.100 0.062 0.000 0.763 176 G HN 0.453 nan 8.290 nan 0.000 0.554 177 I N -0.575 119.909 120.570 -0.144 0.000 2.163 177 I HA -0.213 3.988 4.170 0.052 0.000 0.243 177 I C 2.313 178.295 176.117 -0.226 0.000 1.085 177 I CA 1.117 62.268 61.300 -0.249 0.000 1.347 177 I CB -0.401 37.397 38.000 -0.337 0.000 1.044 177 I HN 0.192 nan 8.210 nan 0.000 0.408 178 Y N -0.494 119.766 120.300 -0.067 0.000 2.556 178 Y HA -0.221 4.360 4.550 0.051 0.000 0.290 178 Y C 1.973 177.721 175.900 -0.253 0.000 1.149 178 Y CA 1.009 58.998 58.100 -0.184 0.000 1.329 178 Y CB -0.246 38.028 38.460 -0.311 0.000 0.975 178 Y HN 0.080 nan 8.280 nan 0.000 0.561 179 F N -1.701 118.292 119.950 0.072 0.000 2.482 179 F HA -0.020 4.538 4.527 0.052 0.000 0.278 179 F C 2.144 177.952 175.800 0.012 0.000 0.969 179 F CA 1.133 59.158 58.000 0.042 0.000 1.223 179 F CB -0.193 38.820 39.000 0.022 0.000 1.140 179 F HN -0.176 nan 8.300 nan 0.000 0.672 180 T N -3.400 111.260 114.554 0.177 0.000 3.091 180 T HA 0.434 4.815 4.350 0.052 0.000 0.277 180 T C 1.354 175.985 174.700 -0.114 0.000 0.996 180 T CA 0.345 62.488 62.100 0.072 0.000 0.897 180 T CB 0.550 69.478 68.868 0.100 0.000 1.109 180 T HN 0.501 nan 8.240 nan 0.000 0.534 181 G N 0.894 109.617 108.800 -0.128 0.000 2.179 181 G HA2 -0.299 3.692 3.960 0.052 0.000 0.260 181 G HA3 -0.299 3.692 3.960 0.052 0.000 0.260 181 G C 0.487 175.185 174.900 -0.338 0.000 0.977 181 G CA -0.188 44.781 45.100 -0.218 0.000 0.641 181 G HN 1.645 nan 8.290 nan 0.000 0.533 182 C N -0.935 118.147 119.300 -0.363 0.000 1.695 182 C HA 0.068 4.559 4.460 0.052 0.000 0.241 182 C C 1.752 176.411 174.990 -0.553 0.000 0.721 182 C CA 0.783 59.492 59.018 -0.515 0.000 3.186 182 C CB -1.688 25.506 27.740 -0.911 0.000 1.807 182 C HN 1.703 nan 8.230 nan 0.000 0.272 183 S N 3.497 118.944 115.700 -0.422 0.000 2.356 183 S HA 0.337 4.838 4.470 0.052 0.000 0.179 183 S C 1.502 175.970 174.600 -0.220 0.000 0.940 183 S CA 1.468 59.460 58.200 -0.347 0.000 0.955 183 S CB -0.234 62.785 63.200 -0.301 0.000 0.861 183 S HN 1.373 nan 8.310 nan 0.000 0.527 184 M N 0.128 119.632 119.600 -0.161 0.000 2.908 184 M HA -0.215 4.296 4.480 0.052 0.000 0.191 184 M C -0.256 176.005 176.300 -0.066 0.000 0.619 184 M CA 0.712 55.950 55.300 -0.104 0.000 0.709 184 M CB -2.250 30.285 32.600 -0.109 0.000 2.554 184 M HN 0.589 nan 8.290 nan 0.000 0.356 185 N N -1.205 117.445 118.700 -0.084 0.000 3.049 185 N HA 0.221 4.992 4.740 0.052 0.000 0.241 185 N C -2.468 172.925 175.510 -0.195 0.000 1.323 185 N CA -1.125 51.880 53.050 -0.075 0.000 0.824 185 N CB 1.476 39.997 38.487 0.056 0.000 1.557 185 N HN -0.311 nan 8.380 nan 0.000 0.612 186 P HA -0.223 nan 4.420 nan 0.000 0.216 186 P C 1.030 177.921 177.300 -0.683 0.000 1.154 186 P CA 1.562 64.110 63.100 -0.920 0.000 0.865 186 P CB 0.298 31.251 31.700 -1.244 0.000 0.789 187 A N -0.243 122.391 122.820 -0.310 0.000 1.933 187 A HA -0.218 4.133 4.320 0.052 0.000 0.218 187 A C 2.401 180.032 177.584 0.079 0.000 1.175 187 A CA 1.439 53.470 52.037 -0.010 0.000 0.628 187 A CB -1.065 17.970 19.000 0.059 0.000 0.814 187 A HN 0.022 nan 8.150 nan 0.000 0.444 188 R N 0.216 120.755 120.500 0.065 0.000 2.092 188 R HA -0.063 4.308 4.340 0.052 0.000 0.231 188 R C 1.838 178.135 176.300 -0.006 0.000 1.119 188 R CA 1.936 58.078 56.100 0.072 0.000 0.970 188 R CB -0.511 29.894 30.300 0.175 0.000 0.864 188 R HN 0.455 nan 8.270 nan 0.000 0.440 189 S N 0.327 115.985 115.700 -0.069 0.000 2.414 189 S HA -0.042 4.459 4.470 0.052 0.000 0.227 189 S C 1.344 176.036 174.600 0.154 0.000 1.022 189 S CA 0.637 58.782 58.200 -0.093 0.000 0.958 189 S CB -0.265 62.813 63.200 -0.203 0.000 0.797 189 S HN 0.311 nan 8.310 nan 0.000 0.493 190 F N 2.736 122.727 119.950 0.068 0.000 2.187 190 F HA 0.165 4.724 4.527 0.052 0.000 0.295 190 F C 2.247 178.168 175.800 0.202 0.000 1.091 190 F CA 0.661 58.838 58.000 0.295 0.000 1.308 190 F CB -1.153 38.068 39.000 0.368 0.000 1.030 190 F HN 0.192 nan 8.300 nan 0.000 0.487 191 G N 1.680 110.528 108.800 0.081 0.000 2.628 191 G HA2 -0.276 3.715 3.960 0.052 0.000 0.217 191 G HA3 -0.276 3.715 3.960 0.052 0.000 0.217 191 G C -0.601 174.251 174.900 -0.079 0.000 1.240 191 G CA 1.199 46.285 45.100 -0.024 0.000 0.792 191 G HN 0.310 nan 8.290 nan 0.000 0.593 192 P HA -0.084 nan 4.420 nan 0.000 0.216 192 P C 2.085 179.323 177.300 -0.102 0.000 1.150 192 P CA 2.160 65.218 63.100 -0.070 0.000 0.837 192 P CB -0.278 31.384 31.700 -0.062 0.000 0.786 193 A N 0.070 122.800 122.820 -0.151 0.000 1.865 193 A HA -0.164 4.187 4.320 0.052 0.000 0.217 193 A C 2.544 180.012 177.584 -0.193 0.000 1.191 193 A CA 2.180 54.010 52.037 -0.344 0.000 0.623 193 A CB -1.736 16.819 19.000 -0.742 0.000 0.826 193 A HN 0.062 nan 8.150 nan 0.000 0.444 194 V N -0.399 119.422 119.914 -0.156 0.000 2.255 194 V HA -0.249 3.902 4.120 0.052 0.000 0.247 194 V C 2.599 178.667 176.094 -0.043 0.000 1.051 194 V CA 2.152 64.424 62.300 -0.046 0.000 1.018 194 V CB -0.669 31.006 31.823 -0.245 0.000 0.641 194 V HN 0.387 nan 8.190 nan 0.000 0.445 195 V N -0.798 119.058 119.914 -0.096 0.000 2.515 195 V HA -0.209 3.942 4.120 0.052 0.000 0.250 195 V C 2.076 178.087 176.094 -0.139 0.000 1.058 195 V CA 1.606 63.827 62.300 -0.132 0.000 1.064 195 V CB -0.450 31.294 31.823 -0.132 0.000 0.675 195 V HN 0.447 nan 8.190 nan 0.000 0.461 196 M N -1.244 118.309 119.600 -0.079 0.000 2.371 196 M HA 0.235 4.746 4.480 0.052 0.000 0.246 196 M C 0.715 177.017 176.300 0.003 0.000 1.103 196 M CA 0.111 55.382 55.300 -0.049 0.000 1.010 196 M CB -1.252 31.335 32.600 -0.021 0.000 1.457 196 M HN 0.456 nan 8.290 nan 0.000 0.486 197 N N 2.259 120.993 118.700 0.056 0.000 2.714 197 N HA -0.166 4.605 4.740 0.052 0.000 0.253 197 N C -0.834 174.772 175.510 0.159 0.000 1.024 197 N CA 0.257 53.397 53.050 0.151 0.000 0.726 197 N CB -0.193 38.342 38.487 0.079 0.000 0.908 197 N HN 0.284 nan 8.380 nan 0.000 0.542 198 R N 1.273 121.838 120.500 0.109 0.000 2.407 198 R HA 0.220 4.591 4.340 0.052 0.000 0.298 198 R C -1.224 175.023 176.300 -0.087 0.000 1.166 198 R CA -0.284 55.858 56.100 0.071 0.000 1.006 198 R CB 0.395 30.712 30.300 0.029 0.000 1.145 198 R HN 0.130 nan 8.270 nan 0.000 0.538 199 F N 1.690 121.636 119.950 -0.007 0.000 2.319 199 F HA 0.137 4.694 4.527 0.051 0.000 0.356 199 F C 0.701 176.573 175.800 0.120 0.000 1.100 199 F CA -0.657 57.266 58.000 -0.128 0.000 1.220 199 F CB 1.057 39.888 39.000 -0.281 0.000 1.506 199 F HN 0.318 nan 8.300 nan 0.000 0.512 200 S N 1.702 117.617 115.700 0.359 0.000 2.593 200 S HA -0.091 4.410 4.470 0.052 0.000 0.303 200 S C -1.661 173.111 174.600 0.287 0.000 1.267 200 S CA -0.920 57.459 58.200 0.299 0.000 1.047 200 S CB 0.257 63.640 63.200 0.306 0.000 0.777 200 S HN 0.350 nan 8.310 nan 0.000 0.498 201 P HA -0.095 nan 4.420 nan 0.000 0.218 201 P C 0.865 178.321 177.300 0.260 0.000 1.146 201 P CA 1.664 64.883 63.100 0.198 0.000 0.820 201 P CB -0.094 31.694 31.700 0.147 0.000 0.778 202 A N -2.569 120.363 122.820 0.187 0.000 2.379 202 A HA 0.066 4.417 4.320 0.052 0.000 0.236 202 A C 1.544 178.902 177.584 -0.378 0.000 1.272 202 A CA 0.002 52.066 52.037 0.045 0.000 0.886 202 A CB -1.224 17.713 19.000 -0.105 0.000 0.962 202 A HN 0.102 nan 8.150 nan 0.000 0.504 203 H N 0.381 119.370 119.070 -0.135 0.000 2.394 203 H HA -0.239 4.348 4.556 0.052 0.000 0.297 203 H C 1.965 177.225 175.328 -0.114 0.000 1.113 203 H CA 3.046 59.022 56.048 -0.120 0.000 1.277 203 H CB -0.078 29.874 29.762 0.316 0.000 1.370 203 H HN 0.905 nan 8.280 nan 0.000 0.506 204 W N 0.178 121.502 121.300 0.039 0.000 2.331 204 W HA -0.184 4.507 4.660 0.051 0.000 0.291 204 W C 1.382 177.924 176.519 0.037 0.000 1.214 204 W CA 1.149 58.526 57.345 0.053 0.000 1.228 204 W CB -1.402 28.061 29.460 0.005 0.000 1.135 204 W HN 0.052 nan 8.180 nan 0.000 0.537 205 V N 1.735 120.800 119.914 -1.414 0.000 2.295 205 V HA -0.341 3.810 4.120 0.052 0.000 0.246 205 V C 2.366 178.177 176.094 -0.473 0.000 1.049 205 V CA 2.240 63.707 62.300 -1.388 0.000 1.024 205 V CB -1.308 29.712 31.823 -1.337 0.000 0.648 205 V HN -0.048 nan 8.190 nan 0.000 0.447 206 F N -1.469 118.346 119.950 -0.224 0.000 2.494 206 F HA -0.056 4.501 4.527 0.051 0.000 0.298 206 F C 1.785 177.513 175.800 -0.120 0.000 1.106 206 F CA 0.188 58.079 58.000 -0.181 0.000 1.452 206 F CB -1.070 37.779 39.000 -0.253 0.000 1.085 206 F HN 0.253 nan 8.300 nan 0.000 0.569 207 W N -1.097 120.228 121.300 0.042 0.000 2.726 207 W HA 0.141 4.831 4.660 0.051 0.000 0.285 207 W C 2.341 178.897 176.519 0.062 0.000 1.110 207 W CA 0.530 57.921 57.345 0.077 0.000 1.579 207 W CB -1.159 28.364 29.460 0.106 0.000 1.118 207 W HN -0.405 nan 8.180 nan 0.000 0.556 208 V N 0.990 121.096 119.914 0.321 0.000 2.343 208 V HA -0.180 3.971 4.120 0.052 0.000 0.247 208 V C 2.278 178.458 176.094 0.142 0.000 1.051 208 V CA 2.205 64.657 62.300 0.252 0.000 1.036 208 V CB -1.578 30.469 31.823 0.372 0.000 0.654 208 V HN 0.337 nan 8.190 nan 0.000 0.451 209 G N 0.550 109.369 108.800 0.032 0.000 2.511 209 G HA2 -0.189 3.802 3.960 0.052 0.000 0.216 209 G HA3 -0.189 3.802 3.960 0.052 0.000 0.216 209 G C -0.207 174.713 174.900 0.034 0.000 1.218 209 G CA 1.203 46.301 45.100 -0.004 0.000 0.788 209 G HN 0.497 nan 8.290 nan 0.000 0.560 210 P HA -0.074 nan 4.420 nan 0.000 0.215 210 P C 1.903 179.243 177.300 0.067 0.000 1.157 210 P CA 0.951 64.065 63.100 0.025 0.000 0.874 210 P CB -0.085 31.607 31.700 -0.014 0.000 0.790 211 I N -1.670 118.964 120.570 0.106 0.000 2.394 211 I HA -0.164 4.037 4.170 0.052 0.000 0.251 211 I C 2.181 178.383 176.117 0.142 0.000 1.136 211 I CA 0.982 62.363 61.300 0.134 0.000 1.425 211 I CB -0.542 37.564 38.000 0.177 0.000 1.079 211 I HN -0.163 nan 8.210 nan 0.000 0.425 212 V N 1.122 121.119 119.914 0.137 0.000 2.237 212 V HA -0.220 3.931 4.120 0.052 0.000 0.245 212 V C 2.679 178.870 176.094 0.163 0.000 1.046 212 V CA 2.312 64.697 62.300 0.140 0.000 1.007 212 V CB -1.411 30.485 31.823 0.121 0.000 0.638 212 V HN 0.543 nan 8.190 nan 0.000 0.445 213 G N -0.559 108.334 108.800 0.154 0.000 2.503 213 G HA2 -0.290 3.701 3.960 0.052 0.000 0.221 213 G HA3 -0.290 3.701 3.960 0.052 0.000 0.221 213 G C 1.698 176.768 174.900 0.283 0.000 1.131 213 G CA 1.425 46.662 45.100 0.229 0.000 0.756 213 G HN 0.642 nan 8.290 nan 0.000 0.572 214 A N 0.128 123.052 122.820 0.174 0.000 1.832 214 A HA 0.110 4.461 4.320 0.052 0.000 0.214 214 A C 2.611 180.339 177.584 0.240 0.000 1.200 214 A CA 1.900 54.025 52.037 0.147 0.000 0.610 214 A CB -0.875 18.197 19.000 0.120 0.000 0.842 214 A HN 0.310 nan 8.150 nan 0.000 0.444 215 V N 0.547 120.596 119.914 0.225 0.000 2.317 215 V HA -0.322 3.829 4.120 0.052 0.000 0.251 215 V C 2.592 178.842 176.094 0.260 0.000 1.065 215 V CA 2.140 64.577 62.300 0.229 0.000 1.049 215 V CB -0.947 30.988 31.823 0.186 0.000 0.651 215 V HN 0.545 nan 8.190 nan 0.000 0.450 216 L N -0.195 121.193 121.223 0.275 0.000 2.046 216 L HA -0.189 4.182 4.340 0.052 0.000 0.208 216 L C 2.718 179.832 176.870 0.407 0.000 1.077 216 L CA 1.707 56.745 54.840 0.331 0.000 0.747 216 L CB -0.790 41.471 42.059 0.336 0.000 0.896 216 L HN 0.407 nan 8.230 nan 0.000 0.432 217 A N -0.214 122.799 122.820 0.322 0.000 1.930 217 A HA -0.093 4.258 4.320 0.052 0.000 0.217 217 A C 2.502 180.243 177.584 0.263 0.000 1.175 217 A CA 1.505 53.533 52.037 -0.014 0.000 0.627 217 A CB -0.523 18.185 19.000 -0.487 0.000 0.815 217 A HN 0.405 nan 8.150 nan 0.000 0.443 218 A N -0.082 123.006 122.820 0.446 0.000 1.898 218 A HA -0.030 4.321 4.320 0.052 0.000 0.216 218 A C 2.096 179.838 177.584 0.263 0.000 1.181 218 A CA 1.429 53.670 52.037 0.341 0.000 0.620 218 A CB -0.547 18.606 19.000 0.255 0.000 0.819 218 A HN 0.470 nan 8.150 nan 0.000 0.442 219 I N -0.760 119.979 120.570 0.281 0.000 2.142 219 I HA -0.248 3.953 4.170 0.052 0.000 0.240 219 I C 2.477 178.740 176.117 0.243 0.000 1.078 219 I CA 1.452 62.952 61.300 0.333 0.000 1.343 219 I CB -0.300 37.897 38.000 0.329 0.000 1.046 219 I HN 0.451 nan 8.210 nan 0.000 0.405 220 L N -0.129 121.220 121.223 0.210 0.000 1.990 220 L HA -0.321 4.050 4.340 0.052 0.000 0.213 220 L C 2.605 179.497 176.870 0.036 0.000 1.072 220 L CA 1.977 56.903 54.840 0.142 0.000 0.755 220 L CB -0.681 41.495 42.059 0.196 0.000 0.889 220 L HN 0.212 nan 8.230 nan 0.000 0.432 221 Y N -0.895 119.325 120.300 -0.133 0.000 2.145 221 Y HA -0.281 4.299 4.550 0.050 0.000 0.286 221 Y C 1.990 177.680 175.900 -0.350 0.000 1.145 221 Y CA 2.119 60.045 58.100 -0.290 0.000 1.148 221 Y CB -0.254 37.924 38.460 -0.469 0.000 0.981 221 Y HN 0.217 nan 8.280 nan 0.000 0.507 222 F N -2.124 117.779 119.950 -0.079 0.000 2.147 222 F HA -0.081 4.466 4.527 0.034 0.000 0.291 222 F C 1.751 177.379 175.800 -0.288 0.000 1.093 222 F CA 1.131 58.943 58.000 -0.314 0.000 1.263 222 F CB -1.080 37.498 39.000 -0.703 0.000 1.036 222 F HN -0.028 nan 8.300 nan 0.000 0.481 223 Y N -0.943 119.457 120.300 0.166 0.000 2.517 223 Y HA 0.112 4.691 4.550 0.048 0.000 0.281 223 Y C 1.670 177.573 175.900 0.006 0.000 1.125 223 Y CA 0.196 58.341 58.100 0.076 0.000 1.283 223 Y CB -0.481 38.028 38.460 0.083 0.000 1.042 223 Y HN -0.034 nan 8.280 nan 0.000 0.547 224 L N -2.117 119.152 121.223 0.076 0.000 2.588 224 L HA 0.127 4.498 4.340 0.052 0.000 0.194 224 L C 1.938 178.703 176.870 -0.175 0.000 1.070 224 L CA 0.623 55.451 54.840 -0.019 0.000 0.852 224 L CB -0.874 41.183 42.059 -0.003 0.000 1.199 224 L HN -0.055 nan 8.230 nan 0.000 0.486 225 L N -1.435 119.580 121.223 -0.347 0.000 2.007 225 L HA -0.022 4.349 4.340 0.052 0.000 0.205 225 L C 0.174 176.484 176.870 -0.934 0.000 1.073 225 L CA 1.266 55.642 54.840 -0.773 0.000 0.744 225 L CB -0.098 41.318 42.059 -1.072 0.000 0.898 225 L HN 0.100 nan 8.230 nan 0.000 0.435 226 F N 0.242 119.965 119.950 -0.378 0.000 2.531 226 F HA 0.372 4.924 4.527 0.043 0.000 0.333 226 F C -2.361 173.342 175.800 -0.161 0.000 1.292 226 F CA -2.972 54.830 58.000 -0.330 0.000 1.184 226 F CB -0.103 38.547 39.000 -0.584 0.000 1.426 226 F HN -0.151 nan 8.300 nan 0.000 0.559 227 P HA 0.210 nan 4.420 nan 0.000 0.279 227 P C -0.703 176.659 177.300 0.103 0.000 1.239 227 P CA -0.510 62.648 63.100 0.096 0.000 0.789 227 P CB 0.795 32.545 31.700 0.083 0.000 0.933 228 N N -0.793 117.971 118.700 0.107 0.000 2.498 228 N HA 0.189 4.960 4.740 0.052 0.000 0.287 228 N C 1.082 176.630 175.510 0.063 0.000 1.097 228 N CA -0.658 52.439 53.050 0.079 0.000 0.973 228 N CB 0.749 39.271 38.487 0.058 0.000 1.153 228 N HN 0.249 nan 8.380 nan 0.000 0.472 229 S N 1.767 117.499 115.700 0.053 0.000 2.420 229 S HA -0.167 4.334 4.470 0.052 0.000 0.237 229 S C 0.417 175.040 174.600 0.038 0.000 1.023 229 S CA 0.857 59.083 58.200 0.045 0.000 0.991 229 S CB -0.870 62.356 63.200 0.043 0.000 0.792 229 S HN 0.628 nan 8.310 nan 0.000 0.488 230 L N -1.634 119.607 121.223 0.030 0.000 2.439 230 L HA 0.789 5.160 4.340 0.052 0.000 0.270 230 L C -0.322 176.534 176.870 -0.023 0.000 0.972 230 L CA -0.556 54.294 54.840 0.016 0.000 0.836 230 L CB 1.280 43.361 42.059 0.037 0.000 1.255 230 L HN -0.006 nan 8.230 nan 0.000 0.404 231 S N 1.403 117.091 115.700 -0.020 0.000 3.336 231 S HA -0.089 4.412 4.470 0.052 0.000 0.857 231 S C 0.400 175.006 174.600 0.009 0.000 1.137 231 S CA 0.581 58.780 58.200 -0.001 0.000 1.047 231 S CB -0.225 62.983 63.200 0.013 0.000 0.728 231 S HN 0.719 nan 8.310 nan 0.000 0.266 232 L N 3.380 124.608 121.223 0.010 0.000 2.511 232 L HA 0.358 4.729 4.340 0.052 0.000 0.184 232 L C 2.198 179.064 176.870 -0.007 0.000 1.382 232 L CA 1.092 55.931 54.840 -0.001 0.000 3.034 232 L CB -1.122 40.937 42.059 0.000 0.000 2.913 232 L HN 0.970 nan 8.230 nan 0.000 1.071 233 S N 0.376 116.074 115.700 -0.002 0.000 2.693 233 S HA -0.201 4.300 4.470 0.052 0.000 0.261 233 S C 1.177 175.783 174.600 0.011 0.000 0.981 233 S CA 1.316 59.516 58.200 0.000 0.000 0.984 233 S CB -1.175 62.030 63.200 0.007 0.000 0.763 233 S HN 0.623 nan 8.310 nan 0.000 0.546 234 E N -0.109 120.096 120.200 0.009 0.000 2.489 234 E HA 0.042 4.423 4.350 0.052 0.000 0.193 234 E C 1.867 178.404 176.600 -0.106 0.000 1.057 234 E CA -0.297 56.116 56.400 0.022 0.000 0.866 234 E CB -0.134 29.624 29.700 0.096 0.000 0.916 234 E HN 0.579 nan 8.360 nan 0.000 0.500 235 R N 0.861 121.309 120.500 -0.086 0.000 2.073 235 R HA -0.055 4.316 4.340 0.052 0.000 0.229 235 R C 2.651 178.920 176.300 -0.051 0.000 1.120 235 R CA 1.363 57.408 56.100 -0.091 0.000 0.967 235 R CB -0.300 29.968 30.300 -0.052 0.000 0.862 235 R HN 0.219 nan 8.270 nan 0.000 0.436 236 V N -0.356 119.546 119.914 -0.021 0.000 2.809 236 V HA 0.007 4.158 4.120 0.052 0.000 0.256 236 V C 1.933 178.035 176.094 0.013 0.000 1.080 236 V CA 1.811 64.109 62.300 -0.004 0.000 1.102 236 V CB -0.153 31.671 31.823 0.002 0.000 0.705 236 V HN 0.255 nan 8.190 nan 0.000 0.475 237 A N 0.366 123.204 122.820 0.029 0.000 2.066 237 A HA 0.063 4.414 4.320 0.052 0.000 0.218 237 A C 2.095 179.731 177.584 0.088 0.000 1.157 237 A CA 1.570 53.654 52.037 0.078 0.000 0.670 237 A CB -0.455 18.634 19.000 0.149 0.000 0.804 237 A HN 0.541 nan 8.150 nan 0.000 0.453 238 I N -0.103 120.469 120.570 0.002 0.000 2.133 238 I HA -0.211 3.990 4.170 0.052 0.000 0.238 238 I C 2.394 178.516 176.117 0.009 0.000 1.074 238 I CA 1.293 62.576 61.300 -0.028 0.000 1.342 238 I CB -1.300 36.623 38.000 -0.129 0.000 1.053 238 I HN 0.269 nan 8.210 nan 0.000 0.404 239 I N 1.071 121.642 120.570 0.002 0.000 2.118 239 I HA -0.335 3.866 4.170 0.052 0.000 0.241 239 I C 2.456 178.593 176.117 0.035 0.000 1.070 239 I CA 1.761 63.072 61.300 0.018 0.000 1.327 239 I CB -0.457 37.550 38.000 0.012 0.000 1.034 239 I HN 0.181 nan 8.210 nan 0.000 0.405 240 K N 0.306 120.725 120.400 0.033 0.000 2.365 240 K HA 0.037 4.388 4.320 0.052 0.000 0.199 240 K C 1.381 178.005 176.600 0.040 0.000 1.045 240 K CA 0.859 57.167 56.287 0.034 0.000 0.962 240 K CB -0.077 32.440 32.500 0.029 0.000 0.759 240 K HN 0.570 nan 8.250 nan 0.000 0.469 241 G N 1.553 110.387 108.800 0.056 0.000 2.141 241 G HA2 -0.261 3.730 3.960 0.052 0.000 0.242 241 G HA3 -0.261 3.730 3.960 0.052 0.000 0.242 241 G C 0.718 175.655 174.900 0.062 0.000 0.982 241 G CA 0.736 45.872 45.100 0.060 0.000 0.662 241 G HN 0.409 nan 8.290 nan 0.000 0.527 242 T N -2.648 111.951 114.554 0.076 0.000 3.145 242 T HA 0.471 4.852 4.350 0.052 0.000 0.255 242 T C 0.605 175.360 174.700 0.091 0.000 1.039 242 T CA 0.121 62.257 62.100 0.060 0.000 0.928 242 T CB 0.212 69.106 68.868 0.042 0.000 1.029 242 T HN 0.783 nan 8.240 nan 0.000 0.554 243 Y N 2.298 122.601 120.300 0.005 0.000 2.304 243 Y HA 0.413 4.982 4.550 0.031 0.000 0.327 243 Y C 0.436 176.341 175.900 0.008 0.000 1.209 243 Y CA -0.513 57.591 58.100 0.006 0.000 1.299 243 Y CB 0.595 39.059 38.460 0.007 0.000 1.249 243 Y HN 0.150 nan 8.280 nan 0.000 0.519 244 E N 3.595 123.216 120.200 -0.964 0.000 2.246 244 E HA -0.161 4.220 4.350 0.052 0.000 0.211 244 E C -2.269 174.133 176.600 -0.330 0.000 1.278 244 E CA 0.347 56.244 56.400 -0.840 0.000 0.694 244 E CB -1.294 27.819 29.700 -0.979 0.000 1.166 244 E HN 0.722 nan 8.360 nan 0.000 0.370 245 P HA 0.000 nan 4.420 nan 0.000 0.216 245 P CA 0.000 63.035 63.100 -0.109 0.000 0.800 245 P CB 0.000 31.656 31.700 -0.074 0.000 0.726