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 2gk9_1_C DATA FIRST_RESID 45 DATA SEQUENCE DPLVGVFLWG VAHSINELSQ VPPPVMLLPD DFKASSKIKV NNHLFHRENL DATA SEQUENCE PSHFKFKEYC PQVFRNLRDR FGIDDQDYLV SLTRNPPSES XXXXXRFLIS DATA SEQUENCE YDRTLVIKEV SSEDIADMHS NLSNYHQYIV KCHGNTLLPQ FLGMYRVSVD DATA SEQUENCE NEDSYMLVMR NMFSHRLPVH RKYDXXXXXX XXXXXXXXXX XXXXTLRDMX DATA SEQUENCE XLNKNQKVYI GEEEKKIFLE KLKRDVEFLV QLKIMDYSLL LGIHDIXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XEVYFMGLID ILTXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXH PEQYAKRFLD FIT 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 45 D HA 0.000 nan 4.640 nan 0.000 0.175 45 D C 0.000 176.252 176.300 -0.079 0.000 2.045 45 D CA 0.000 53.970 54.000 -0.051 0.000 0.868 45 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 46 P HA 0.173 nan 4.420 nan 0.000 0.228 46 P C 1.391 178.643 177.300 -0.080 0.000 1.166 46 P CA 0.552 63.592 63.100 -0.099 0.000 0.812 46 P CB 0.328 31.992 31.700 -0.059 0.000 0.857 47 L N -4.203 117.003 121.223 -0.029 0.000 2.388 47 L HA 0.219 4.559 4.340 0.000 0.000 0.209 47 L C 1.968 178.873 176.870 0.058 0.000 1.061 47 L CA 0.745 55.597 54.840 0.020 0.000 0.834 47 L CB -1.119 40.953 42.059 0.021 0.000 1.029 47 L HN -0.323 nan 8.230 nan 0.000 0.473 48 V N 1.318 121.250 119.914 0.030 0.000 2.453 48 V HA -0.021 4.099 4.120 0.000 0.000 0.247 48 V C 2.617 178.757 176.094 0.076 0.000 1.048 48 V CA 1.877 64.216 62.300 0.065 0.000 1.049 48 V CB -0.437 31.403 31.823 0.028 0.000 0.672 48 V HN 0.641 nan 8.190 nan 0.000 0.457 49 G N -0.691 108.101 108.800 -0.013 0.000 2.408 49 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 49 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 49 G C 1.625 176.459 174.900 -0.110 0.000 1.150 49 G CA 1.186 46.246 45.100 -0.067 0.000 0.776 49 G HN 0.401 nan 8.290 nan 0.000 0.542 50 V N 0.347 120.167 119.914 -0.156 0.000 2.358 50 V HA -0.093 4.027 4.120 0.000 0.000 0.246 50 V C 2.280 178.360 176.094 -0.024 0.000 1.047 50 V CA 1.604 63.794 62.300 -0.183 0.000 1.035 50 V CB -0.674 31.090 31.823 -0.100 0.000 0.658 50 V HN 0.346 nan 8.190 nan 0.000 0.452 51 F N 0.704 120.646 119.950 -0.014 0.000 2.065 51 F HA -0.252 4.275 4.527 0.000 0.000 0.298 51 F C 2.000 177.679 175.800 -0.201 0.000 1.112 51 F CA 1.946 59.945 58.000 -0.002 0.000 1.212 51 F CB -0.391 38.649 39.000 0.067 0.000 0.975 51 F HN 0.042 nan 8.300 nan 0.000 0.476 52 L N -1.356 119.832 121.223 -0.059 0.000 2.141 52 L HA -0.191 4.149 4.340 0.000 0.000 0.209 52 L C 2.111 178.838 176.870 -0.238 0.000 1.094 52 L CA 1.718 56.451 54.840 -0.177 0.000 0.763 52 L CB -1.058 40.988 42.059 -0.022 0.000 0.908 52 L HN 0.433 nan 8.230 nan 0.000 0.437 53 W N 0.197 121.286 121.300 -0.350 0.000 2.388 53 W HA -0.098 4.562 4.660 0.000 0.000 0.294 53 W C 2.286 178.527 176.519 -0.463 0.000 1.212 53 W CA 1.546 58.690 57.345 -0.334 0.000 1.271 53 W CB -0.259 29.010 29.460 -0.319 0.000 1.126 53 W HN 0.109 nan 8.180 nan 0.000 0.535 54 G N -0.318 108.131 108.800 -0.585 0.000 2.408 54 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 54 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 54 G C 1.340 175.676 174.900 -0.940 0.000 1.156 54 G CA 1.225 45.519 45.100 -1.344 0.000 0.793 54 G HN 0.199 nan 8.290 nan 0.000 0.535 55 V N 1.768 121.144 119.914 -0.895 0.000 2.237 55 V HA -0.150 3.970 4.120 0.000 0.000 0.245 55 V C 3.312 179.188 176.094 -0.363 0.000 1.046 55 V CA 2.086 64.008 62.300 -0.630 0.000 1.007 55 V CB -1.084 30.305 31.823 -0.724 0.000 0.638 55 V HN 0.473 nan 8.190 nan 0.000 0.445 56 A N -0.353 122.224 122.820 -0.405 0.000 1.848 56 A HA -0.369 3.951 4.320 0.000 0.000 0.217 56 A C 2.243 179.630 177.584 -0.329 0.000 1.220 56 A CA 2.388 54.225 52.037 -0.334 0.000 0.645 56 A CB -1.386 17.389 19.000 -0.375 0.000 0.842 56 A HN 0.706 nan 8.150 nan 0.000 0.451 57 H N 0.496 119.192 119.070 -0.623 0.000 2.400 57 H HA -0.194 4.362 4.556 0.000 0.000 0.295 57 H C 2.360 177.532 175.328 -0.260 0.000 1.118 57 H CA 2.485 58.196 56.048 -0.561 0.000 1.256 57 H CB -0.015 29.166 29.762 -0.969 0.000 1.365 57 H HN 0.626 nan 8.280 nan 0.000 0.502 58 S N -0.150 115.467 115.700 -0.137 0.000 2.395 58 S HA -0.047 4.423 4.470 0.000 0.000 0.225 58 S C 2.227 176.823 174.600 -0.008 0.000 1.027 58 S CA 0.693 58.898 58.200 0.008 0.000 0.965 58 S CB -0.153 63.185 63.200 0.230 0.000 0.812 58 S HN 0.232 nan 8.310 nan 0.000 0.482 59 I N 3.366 123.918 120.570 -0.030 0.000 2.333 59 I HA -0.036 4.134 4.170 0.000 0.000 0.246 59 I C 2.149 178.243 176.117 -0.039 0.000 1.106 59 I CA 0.864 62.174 61.300 0.017 0.000 1.411 59 I CB -1.393 36.627 38.000 0.034 0.000 1.082 59 I HN 0.380 nan 8.210 nan 0.000 0.420 60 N N 0.663 119.297 118.700 -0.109 0.000 2.135 60 N HA -0.208 4.532 4.740 0.000 0.000 0.186 60 N C 1.773 177.207 175.510 -0.127 0.000 1.027 60 N CA 1.004 53.985 53.050 -0.114 0.000 0.849 60 N CB -0.224 38.175 38.487 -0.145 0.000 1.002 60 N HN 0.254 nan 8.380 nan 0.000 0.425 61 E N 1.342 121.418 120.200 -0.207 0.000 2.114 61 E HA -0.125 4.225 4.350 0.000 0.000 0.199 61 E C 1.951 178.495 176.600 -0.094 0.000 1.008 61 E CA 0.786 57.075 56.400 -0.185 0.000 0.810 61 E CB -0.360 29.169 29.700 -0.285 0.000 0.739 61 E HN 0.190 nan 8.360 nan 0.000 0.456 62 L N -0.026 121.158 121.223 -0.064 0.000 2.191 62 L HA -0.117 4.223 4.340 0.000 0.000 0.212 62 L C 2.167 179.027 176.870 -0.017 0.000 1.103 62 L CA 1.569 56.397 54.840 -0.020 0.000 0.769 62 L CB -0.390 41.679 42.059 0.017 0.000 0.908 62 L HN 0.153 nan 8.230 nan 0.000 0.438 63 S N -1.147 114.538 115.700 -0.025 0.000 2.603 63 S HA -0.103 4.367 4.470 0.000 0.000 0.229 63 S C 1.256 175.843 174.600 -0.022 0.000 0.972 63 S CA 0.507 58.696 58.200 -0.018 0.000 0.935 63 S CB -0.162 63.026 63.200 -0.020 0.000 0.769 63 S HN 0.605 nan 8.310 nan 0.000 0.536 64 Q N 0.731 120.514 119.800 -0.030 0.000 2.211 64 Q HA 0.416 4.757 4.340 0.000 0.000 0.301 64 Q C -1.389 174.599 176.000 -0.021 0.000 0.884 64 Q CA -0.240 55.547 55.803 -0.026 0.000 1.115 64 Q CB 1.365 30.083 28.738 -0.032 0.000 1.217 64 Q HN 0.299 nan 8.270 nan 0.000 0.451 65 V N 2.413 122.317 119.914 -0.017 0.000 2.612 65 V HA 0.319 4.439 4.120 0.000 0.000 0.301 65 V C -2.360 173.726 176.094 -0.014 0.000 1.059 65 V CA -1.854 60.437 62.300 -0.015 0.000 0.886 65 V CB 2.331 34.146 31.823 -0.014 0.000 1.007 65 V HN 0.192 nan 8.190 nan 0.000 0.426 66 P HA 0.224 nan 4.420 nan 0.000 0.271 66 P C -2.649 174.640 177.300 -0.018 0.000 1.226 66 P CA -1.253 61.839 63.100 -0.014 0.000 0.765 66 P CB 0.194 31.887 31.700 -0.013 0.000 0.835 67 P HA 0.143 nan 4.420 nan 0.000 0.270 67 P C -2.093 175.189 177.300 -0.030 0.000 1.242 67 P CA -1.200 61.883 63.100 -0.028 0.000 0.768 67 P CB -0.589 31.096 31.700 -0.026 0.000 0.820 68 P HA -0.047 nan 4.420 nan 0.000 0.267 68 P C 1.309 178.590 177.300 -0.031 0.000 1.200 68 P CA -0.143 62.937 63.100 -0.033 0.000 0.772 68 P CB 0.644 32.319 31.700 -0.043 0.000 0.855 69 V N 0.547 120.447 119.914 -0.022 0.000 2.343 69 V HA -0.123 3.997 4.120 0.000 0.000 0.247 69 V C 1.360 177.445 176.094 -0.016 0.000 1.051 69 V CA 1.787 64.076 62.300 -0.019 0.000 1.036 69 V CB -1.355 30.459 31.823 -0.014 0.000 0.654 69 V HN 0.661 nan 8.190 nan 0.000 0.451 70 M N 0.220 119.812 119.600 -0.013 0.000 2.465 70 M HA 0.587 5.067 4.480 0.000 0.000 0.316 70 M C -1.349 174.944 176.300 -0.011 0.000 1.121 70 M CA -0.656 54.643 55.300 -0.002 0.000 0.934 70 M CB 2.357 34.962 32.600 0.007 0.000 1.692 70 M HN -0.004 nan 8.290 nan 0.000 0.444 71 L N 4.666 125.889 121.223 -0.001 0.000 2.290 71 L HA 0.430 4.770 4.340 0.000 0.000 0.284 71 L C -1.015 175.895 176.870 0.066 0.000 1.078 71 L CA -0.739 54.088 54.840 -0.021 0.000 0.815 71 L CB 1.041 43.050 42.059 -0.085 0.000 1.162 71 L HN 0.712 nan 8.230 nan 0.000 0.435 72 L N 5.395 126.646 121.223 0.047 0.000 2.352 72 L HA 0.420 4.760 4.340 0.000 0.000 0.269 72 L C -1.474 175.499 176.870 0.173 0.000 1.034 72 L CA -1.349 53.544 54.840 0.087 0.000 0.806 72 L CB 0.376 42.462 42.059 0.044 0.000 1.244 72 L HN 0.268 nan 8.230 nan 0.000 0.447 73 P HA -0.176 nan 4.420 nan 0.000 0.216 73 P C 0.622 178.057 177.300 0.224 0.000 1.154 73 P CA 1.245 64.474 63.100 0.214 0.000 0.865 73 P CB 0.225 31.984 31.700 0.098 0.000 0.789 74 D N -0.929 119.547 120.400 0.126 0.000 2.221 74 D HA -0.151 4.489 4.640 0.000 0.000 0.204 74 D C 1.380 177.721 176.300 0.069 0.000 0.982 74 D CA 1.012 55.067 54.000 0.093 0.000 0.857 74 D CB -0.806 40.028 40.800 0.057 0.000 0.934 74 D HN 0.169 nan 8.370 nan 0.000 0.475 75 D N -0.845 119.567 120.400 0.019 0.000 2.265 75 D HA -0.128 4.512 4.640 0.000 0.000 0.208 75 D C 1.322 177.466 176.300 -0.261 0.000 0.977 75 D CA 0.576 54.486 54.000 -0.150 0.000 0.871 75 D CB -0.222 40.404 40.800 -0.289 0.000 0.925 75 D HN 0.324 nan 8.370 nan 0.000 0.485 76 F N 0.165 120.110 119.950 -0.008 0.000 2.749 76 F HA 0.164 4.691 4.527 -0.000 0.000 0.300 76 F C 1.329 177.185 175.800 0.094 0.000 1.103 76 F CA 0.164 58.155 58.000 -0.014 0.000 1.342 76 F CB 0.388 39.359 39.000 -0.048 0.000 1.098 76 F HN -0.099 nan 8.300 nan 0.000 0.586 77 K N -0.367 120.182 120.400 0.249 0.000 2.478 77 K HA 0.560 4.880 4.320 0.000 0.000 0.205 77 K C 0.405 177.124 176.600 0.198 0.000 1.033 77 K CA -0.135 56.300 56.287 0.248 0.000 1.091 77 K CB 0.629 33.231 32.500 0.170 0.000 0.844 77 K HN 0.004 nan 8.250 nan 0.000 0.507 78 A N 1.431 124.355 122.820 0.174 0.000 2.272 78 A HA 0.618 4.938 4.320 0.000 0.000 0.275 78 A C 0.207 177.882 177.584 0.151 0.000 1.096 78 A CA -0.157 51.950 52.037 0.117 0.000 0.822 78 A CB 0.804 19.834 19.000 0.049 0.000 1.088 78 A HN 0.320 nan 8.150 nan 0.000 0.495 79 S N -0.989 114.761 115.700 0.084 0.000 2.790 79 S HA 0.767 5.237 4.470 0.000 0.000 0.292 79 S C -0.774 173.837 174.600 0.019 0.000 1.197 79 S CA 0.223 58.446 58.200 0.039 0.000 0.851 79 S CB 1.126 64.337 63.200 0.019 0.000 1.217 79 S HN 2.356 nan 8.310 nan 0.000 0.526 80 S N 0.356 116.050 115.700 -0.010 0.000 2.561 80 S HA 0.430 4.900 4.470 0.000 0.000 0.292 80 S C -2.039 172.582 174.600 0.036 0.000 1.107 80 S CA -0.729 57.491 58.200 0.035 0.000 0.969 80 S CB 0.686 63.929 63.200 0.072 0.000 1.150 80 S HN 0.783 nan 8.310 nan 0.000 0.451 81 K N 3.725 124.154 120.400 0.048 0.000 2.259 81 K HA 0.651 4.971 4.320 0.000 0.000 0.252 81 K C -0.999 175.654 176.600 0.089 0.000 0.936 81 K CA -0.819 55.497 56.287 0.049 0.000 0.810 81 K CB 1.819 34.326 32.500 0.011 0.000 1.143 81 K HN 0.659 nan 8.250 nan 0.000 0.427 82 I N 2.300 122.934 120.570 0.105 0.000 2.447 82 I HA 0.300 4.470 4.170 0.000 0.000 0.287 82 I C -0.610 175.459 176.117 -0.081 0.000 1.023 82 I CA -0.664 60.674 61.300 0.063 0.000 1.083 82 I CB 1.957 40.058 38.000 0.169 0.000 1.245 82 I HN 0.331 nan 8.210 nan 0.000 0.434 83 K N 5.575 125.891 120.400 -0.140 0.000 2.376 83 K HA 0.786 5.106 4.320 0.000 0.000 0.257 83 K C -1.719 174.686 176.600 -0.324 0.000 0.939 83 K CA -0.543 55.611 56.287 -0.221 0.000 0.809 83 K CB 2.145 34.573 32.500 -0.121 0.000 1.121 83 K HN 0.378 nan 8.250 nan 0.000 0.425 84 V N 3.748 123.359 119.914 -0.505 0.000 2.623 84 V HA 0.357 4.477 4.120 0.000 0.000 0.304 84 V C -1.552 174.196 176.094 -0.576 0.000 1.054 84 V CA -1.047 60.929 62.300 -0.540 0.000 0.882 84 V CB 2.060 33.401 31.823 -0.804 0.000 1.002 84 V HN 0.830 nan 8.190 nan 0.000 0.424 85 N N 3.480 121.861 118.700 -0.531 0.000 2.540 85 N HA 0.447 5.187 4.740 0.000 0.000 0.275 85 N C -1.116 174.158 175.510 -0.394 0.000 1.053 85 N CA -0.631 51.864 53.050 -0.926 0.000 0.876 85 N CB 0.982 39.032 38.487 -0.728 0.000 1.284 85 N HN 0.484 nan 8.380 nan 0.000 0.518 86 N N 0.886 119.448 118.700 -0.229 0.000 2.457 86 N HA 0.070 4.810 4.740 0.000 0.000 0.250 86 N C -0.972 174.670 175.510 0.220 0.000 0.982 86 N CA -0.415 52.679 53.050 0.074 0.000 0.941 86 N CB 0.618 39.188 38.487 0.138 0.000 1.120 86 N HN 0.558 nan 8.380 nan 0.000 0.505 87 H N 3.405 122.549 119.070 0.125 0.000 2.723 87 H HA 0.229 4.786 4.556 0.000 0.000 0.294 87 H C 0.571 175.986 175.328 0.144 0.000 1.079 87 H CA -0.243 55.883 56.048 0.130 0.000 1.411 87 H CB 0.121 29.935 29.762 0.087 0.000 1.439 87 H HN 0.512 nan 8.280 nan 0.000 0.474 88 L N 4.368 125.454 121.223 -0.228 0.000 3.762 88 L HA -0.304 4.036 4.340 0.000 0.000 0.460 88 L C -0.981 175.949 176.870 0.100 0.000 1.255 88 L CA 0.484 55.216 54.840 -0.180 0.000 0.783 88 L CB -2.010 39.800 42.059 -0.416 0.000 1.600 88 L HN 0.413 nan 8.230 nan 0.000 0.862 89 F N -0.405 119.529 119.950 -0.027 0.000 2.678 89 F HA 0.602 5.129 4.527 0.000 0.000 0.308 89 F C 0.824 176.693 175.800 0.115 0.000 1.118 89 F CA -0.043 57.970 58.000 0.023 0.000 0.959 89 F CB 0.923 39.943 39.000 0.033 0.000 1.305 89 F HN 0.226 nan 8.300 nan 0.000 0.443 90 H N 3.012 121.554 119.070 -0.880 0.000 1.452 90 H HA -0.268 4.288 4.556 0.000 0.000 0.090 90 H C 0.993 176.150 175.328 -0.285 0.000 0.623 90 H CA 2.753 58.407 56.048 -0.656 0.000 1.901 90 H CB -0.359 29.098 29.762 -0.507 0.000 2.257 90 H HN 0.854 nan 8.280 nan 0.000 0.961 91 R N -0.236 120.307 120.500 0.071 0.000 3.489 91 R HA -0.195 4.145 4.340 0.000 0.000 0.489 91 R C 0.195 176.501 176.300 0.010 0.000 0.770 91 R CA 1.361 57.468 56.100 0.012 0.000 1.404 91 R CB -1.669 28.628 30.300 -0.004 0.000 2.091 91 R HN 0.526 nan 8.270 nan 0.000 0.456 92 E N 2.015 122.264 120.200 0.081 0.000 2.003 92 E HA 0.140 4.490 4.350 0.000 0.000 0.279 92 E C 0.311 176.914 176.600 0.004 0.000 1.132 92 E CA 0.213 56.629 56.400 0.026 0.000 0.888 92 E CB 0.231 29.924 29.700 -0.012 0.000 1.056 92 E HN 0.206 nan 8.360 nan 0.000 0.399 93 N N 2.049 120.722 118.700 -0.045 0.000 2.951 93 N HA -0.193 4.547 4.740 0.000 0.000 0.218 93 N C -1.133 174.284 175.510 -0.156 0.000 0.858 93 N CA 1.249 54.252 53.050 -0.078 0.000 1.050 93 N CB -0.856 37.597 38.487 -0.057 0.000 1.012 93 N HN 0.415 nan 8.380 nan 0.000 0.611 94 L N 1.134 122.225 121.223 -0.221 0.000 2.333 94 L HA 0.507 4.847 4.340 0.000 0.000 0.280 94 L C -2.065 174.598 176.870 -0.345 0.000 1.004 94 L CA -1.821 52.758 54.840 -0.436 0.000 0.820 94 L CB 1.332 42.968 42.059 -0.704 0.000 1.247 94 L HN -0.185 nan 8.230 nan 0.000 0.416 95 P HA 0.091 nan 4.420 nan 0.000 0.263 95 P C 0.644 177.983 177.300 0.065 0.000 1.195 95 P CA 0.055 63.112 63.100 -0.072 0.000 0.762 95 P CB 0.530 32.228 31.700 -0.004 0.000 0.799 96 S N 2.355 118.117 115.700 0.102 0.000 2.392 96 S HA -0.227 4.243 4.470 0.000 0.000 0.232 96 S C 0.484 175.184 174.600 0.167 0.000 1.041 96 S CA 1.393 59.690 58.200 0.161 0.000 1.026 96 S CB -1.066 62.291 63.200 0.262 0.000 0.845 96 S HN 0.559 nan 8.310 nan 0.000 0.465 97 H N 1.441 120.548 119.070 0.061 0.000 2.638 97 H HA 0.655 5.211 4.556 0.000 0.000 0.317 97 H C -0.448 174.951 175.328 0.118 0.000 1.006 97 H CA -1.346 54.709 56.048 0.013 0.000 1.222 97 H CB 0.500 30.256 29.762 -0.009 0.000 1.419 97 H HN 0.436 nan 8.280 nan 0.000 0.489 98 F N -0.372 119.517 119.950 -0.102 0.000 2.692 98 F HA 0.742 5.269 4.527 0.000 0.000 0.320 98 F C -1.102 174.648 175.800 -0.083 0.000 1.123 98 F CA -1.250 56.694 58.000 -0.095 0.000 0.961 98 F CB 1.505 40.410 39.000 -0.159 0.000 1.383 98 F HN 0.079 nan 8.300 nan 0.000 0.483 99 K N 0.346 120.792 120.400 0.076 0.000 2.395 99 K HA 0.744 5.064 4.320 0.000 0.000 0.245 99 K C -2.214 174.556 176.600 0.284 0.000 1.017 99 K CA -0.873 55.431 56.287 0.028 0.000 0.852 99 K CB 2.966 35.477 32.500 0.018 0.000 1.311 99 K HN 0.738 nan 8.250 nan 0.000 0.452 100 F N 0.620 120.591 119.950 0.035 0.000 2.708 100 F HA 0.311 4.838 4.527 0.000 0.000 0.309 100 F C -1.654 174.185 175.800 0.065 0.000 1.120 100 F CA -0.656 57.409 58.000 0.107 0.000 0.978 100 F CB 1.643 40.776 39.000 0.222 0.000 1.283 100 F HN 0.309 nan 8.300 nan 0.000 0.439 101 K N 3.841 123.990 120.400 -0.419 0.000 2.550 101 K HA 0.305 4.625 4.320 0.000 0.000 0.252 101 K C -1.873 174.436 176.600 -0.484 0.000 0.943 101 K CA -0.543 55.550 56.287 -0.324 0.000 0.806 101 K CB 2.132 34.428 32.500 -0.341 0.000 1.289 101 K HN 0.791 nan 8.250 nan 0.000 0.435 102 E N 3.600 123.665 120.200 -0.226 0.000 2.151 102 E HA 0.200 4.550 4.350 0.000 0.000 0.275 102 E C -1.269 175.185 176.600 -0.243 0.000 0.936 102 E CA -0.769 55.510 56.400 -0.201 0.000 0.777 102 E CB 0.759 30.513 29.700 0.090 0.000 1.108 102 E HN 0.428 nan 8.360 nan 0.000 0.401 103 Y N 2.136 122.429 120.300 -0.012 0.000 2.531 103 Y HA 0.098 4.648 4.550 0.000 0.000 0.347 103 Y C 0.560 176.567 175.900 0.178 0.000 1.024 103 Y CA -0.540 57.673 58.100 0.188 0.000 1.306 103 Y CB 0.189 38.906 38.460 0.428 0.000 1.149 103 Y HN 0.544 nan 8.280 nan 0.000 0.527 104 C N 4.238 123.705 119.300 0.279 0.000 3.690 104 C HA -0.173 4.287 4.460 0.000 0.000 0.295 104 C C -1.089 173.973 174.990 0.121 0.000 1.283 104 C CA -1.151 57.946 59.018 0.131 0.000 2.212 104 C CB -1.921 25.838 27.740 0.033 0.000 1.407 104 C HN 0.707 nan 8.230 nan 0.000 0.595 105 P HA -0.181 nan 4.420 nan 0.000 0.212 105 P C 1.954 179.285 177.300 0.051 0.000 1.178 105 P CA 1.608 64.757 63.100 0.082 0.000 0.915 105 P CB -0.026 31.712 31.700 0.064 0.000 0.788 106 Q N -0.529 119.261 119.800 -0.017 0.000 2.173 106 Q HA -0.148 4.192 4.340 0.000 0.000 0.208 106 Q C 2.098 178.019 176.000 -0.132 0.000 0.989 106 Q CA 1.436 57.199 55.803 -0.068 0.000 0.872 106 Q CB -1.218 27.460 28.738 -0.101 0.000 0.909 106 Q HN 0.161 nan 8.270 nan 0.000 0.420 107 V N -0.151 119.636 119.914 -0.211 0.000 2.229 107 V HA -0.222 3.898 4.120 0.000 0.000 0.243 107 V C 2.030 177.984 176.094 -0.233 0.000 1.042 107 V CA 1.835 63.900 62.300 -0.393 0.000 1.000 107 V CB -0.849 30.585 31.823 -0.647 0.000 0.637 107 V HN 0.179 nan 8.190 nan 0.000 0.446 108 F N 0.424 120.315 119.950 -0.099 0.000 2.333 108 F HA -0.092 4.435 4.527 0.000 0.000 0.300 108 F C 2.574 178.361 175.800 -0.021 0.000 1.083 108 F CA 1.623 59.619 58.000 -0.005 0.000 1.395 108 F CB -0.338 38.674 39.000 0.020 0.000 1.056 108 F HN 0.021 nan 8.300 nan 0.000 0.529 109 R N 0.915 121.480 120.500 0.108 0.000 2.075 109 R HA -0.201 4.139 4.340 0.000 0.000 0.232 109 R C 2.139 178.429 176.300 -0.017 0.000 1.126 109 R CA 1.730 57.854 56.100 0.041 0.000 0.963 109 R CB -0.841 29.478 30.300 0.032 0.000 0.858 109 R HN 0.320 nan 8.270 nan 0.000 0.435 110 N N 0.875 119.538 118.700 -0.061 0.000 2.069 110 N HA -0.173 4.567 4.740 0.000 0.000 0.191 110 N C 2.064 177.514 175.510 -0.099 0.000 1.031 110 N CA 1.525 54.524 53.050 -0.085 0.000 0.852 110 N CB -0.076 38.331 38.487 -0.133 0.000 1.018 110 N HN 0.277 nan 8.380 nan 0.000 0.423 111 L N 0.938 122.094 121.223 -0.113 0.000 2.012 111 L HA -0.168 4.172 4.340 0.000 0.000 0.210 111 L C 2.759 179.509 176.870 -0.199 0.000 1.073 111 L CA 1.234 55.940 54.840 -0.223 0.000 0.748 111 L CB -0.541 41.475 42.059 -0.071 0.000 0.891 111 L HN 0.217 nan 8.230 nan 0.000 0.431 112 R N -0.015 120.482 120.500 -0.004 0.000 2.117 112 R HA -0.252 4.088 4.340 0.000 0.000 0.243 112 R C 1.925 178.219 176.300 -0.011 0.000 1.143 112 R CA 2.065 58.183 56.100 0.029 0.000 0.968 112 R CB -0.503 29.758 30.300 -0.064 0.000 0.863 112 R HN 0.423 nan 8.270 nan 0.000 0.444 113 D N 0.216 120.580 120.400 -0.059 0.000 2.092 113 D HA -0.172 4.468 4.640 0.000 0.000 0.193 113 D C 1.898 178.136 176.300 -0.103 0.000 0.994 113 D CA 1.453 55.414 54.000 -0.065 0.000 0.828 113 D CB 0.119 40.877 40.800 -0.070 0.000 0.963 113 D HN 0.006 nan 8.370 nan 0.000 0.450 114 R N -1.244 119.125 120.500 -0.218 0.000 2.092 114 R HA 0.002 4.342 4.340 0.000 0.000 0.231 114 R C 1.347 177.498 176.300 -0.248 0.000 1.119 114 R CA 0.772 56.681 56.100 -0.319 0.000 0.970 114 R CB -0.234 29.744 30.300 -0.537 0.000 0.864 114 R HN 0.228 nan 8.270 nan 0.000 0.440 115 F N 0.359 120.276 119.950 -0.056 0.000 2.725 115 F HA 0.274 4.801 4.527 0.000 0.000 0.303 115 F C 1.247 177.030 175.800 -0.029 0.000 1.167 115 F CA -0.043 57.934 58.000 -0.040 0.000 1.403 115 F CB -0.393 38.595 39.000 -0.020 0.000 1.077 115 F HN 0.120 nan 8.300 nan 0.000 0.537 116 G N 1.688 110.544 108.800 0.093 0.000 2.371 116 G HA2 -0.309 3.651 3.960 0.000 0.000 0.299 116 G HA3 -0.309 3.651 3.960 0.000 0.000 0.299 116 G C -0.024 174.913 174.900 0.061 0.000 1.014 116 G CA -0.020 45.114 45.100 0.056 0.000 1.097 116 G HN 0.402 nan 8.290 nan 0.000 0.512 117 I N 0.093 120.698 120.570 0.059 0.000 2.406 117 I HA 0.243 4.413 4.170 0.000 0.000 0.290 117 I C -0.167 175.972 176.117 0.038 0.000 0.999 117 I CA -0.903 60.427 61.300 0.051 0.000 1.124 117 I CB 1.741 39.768 38.000 0.046 0.000 1.289 117 I HN 0.191 nan 8.210 nan 0.000 0.441 118 D N 4.329 124.761 120.400 0.053 0.000 2.312 118 D HA 0.074 4.714 4.640 0.000 0.000 0.252 118 D C 0.637 176.997 176.300 0.099 0.000 1.150 118 D CA 0.092 54.127 54.000 0.059 0.000 0.870 118 D CB 1.170 42.002 40.800 0.053 0.000 1.153 118 D HN 0.384 nan 8.370 nan 0.000 0.457 119 D N 1.817 122.273 120.400 0.094 0.000 2.117 119 D HA -0.173 4.467 4.640 0.000 0.000 0.197 119 D C 1.451 177.855 176.300 0.174 0.000 0.987 119 D CA 1.003 55.097 54.000 0.157 0.000 0.829 119 D CB 0.040 40.908 40.800 0.113 0.000 0.961 119 D HN 0.452 nan 8.370 nan 0.000 0.460 120 Q N 0.562 120.423 119.800 0.102 0.000 2.437 120 Q HA -0.100 4.240 4.340 0.000 0.000 0.210 120 Q C 0.590 176.638 176.000 0.079 0.000 0.972 120 Q CA 1.216 57.063 55.803 0.072 0.000 0.903 120 Q CB 0.002 28.766 28.738 0.043 0.000 0.967 120 Q HN 0.208 nan 8.270 nan 0.000 0.486 121 D N -1.247 119.217 120.400 0.107 0.000 2.201 121 D HA -0.106 4.535 4.640 0.000 0.000 0.209 121 D C 1.285 177.678 176.300 0.154 0.000 0.961 121 D CA 0.593 54.659 54.000 0.110 0.000 0.861 121 D CB -0.581 40.277 40.800 0.096 0.000 0.997 121 D HN 0.253 nan 8.370 nan 0.000 0.486 122 Y N 2.142 122.476 120.300 0.057 0.000 2.102 122 Y HA -0.268 4.282 4.550 0.000 0.000 0.280 122 Y C 2.134 178.076 175.900 0.071 0.000 1.178 122 Y CA 1.253 59.398 58.100 0.076 0.000 1.146 122 Y CB -0.602 37.915 38.460 0.095 0.000 0.968 122 Y HN -0.014 nan 8.280 nan 0.000 0.504 123 L N -0.259 120.962 121.223 -0.002 0.000 1.976 123 L HA -0.123 4.217 4.340 0.000 0.000 0.209 123 L C 2.406 179.228 176.870 -0.081 0.000 1.071 123 L CA 2.236 57.004 54.840 -0.119 0.000 0.746 123 L CB -1.532 40.493 42.059 -0.056 0.000 0.890 123 L HN 0.150 nan 8.230 nan 0.000 0.432 124 V N -1.018 118.895 119.914 -0.001 0.000 3.141 124 V HA -0.092 4.028 4.120 0.000 0.000 0.265 124 V C 2.141 178.321 176.094 0.143 0.000 1.126 124 V CA 1.513 63.834 62.300 0.036 0.000 1.141 124 V CB -0.184 31.665 31.823 0.043 0.000 0.743 124 V HN 0.656 nan 8.190 nan 0.000 0.492 125 S N -0.754 115.025 115.700 0.131 0.000 2.597 125 S HA 0.294 4.764 4.470 0.000 0.000 0.224 125 S C 0.969 175.683 174.600 0.190 0.000 0.955 125 S CA 0.093 58.405 58.200 0.187 0.000 0.933 125 S CB 0.062 63.310 63.200 0.080 0.000 0.788 125 S HN 0.535 nan 8.310 nan 0.000 0.488 126 L N 0.159 121.481 121.223 0.165 0.000 3.337 126 L HA 0.159 4.500 4.340 0.000 0.000 0.313 126 L C 1.638 178.557 176.870 0.083 0.000 1.071 126 L CA 1.268 56.182 54.840 0.122 0.000 1.192 126 L CB -0.375 41.661 42.059 -0.038 0.000 1.895 126 L HN 0.471 nan 8.230 nan 0.000 0.596 127 T N -3.624 110.927 114.554 -0.005 0.000 3.018 127 T HA 0.008 4.358 4.350 0.000 0.000 0.246 127 T C 1.695 176.343 174.700 -0.088 0.000 1.026 127 T CA 0.426 62.485 62.100 -0.068 0.000 1.081 127 T CB -0.051 68.736 68.868 -0.136 0.000 0.970 127 T HN 0.105 nan 8.240 nan 0.000 0.475 128 R N 1.888 122.329 120.500 -0.099 0.000 2.285 128 R HA 0.129 4.469 4.340 0.000 0.000 0.213 128 R C -0.241 175.872 176.300 -0.312 0.000 1.068 128 R CA 0.739 56.740 56.100 -0.165 0.000 1.004 128 R CB 0.003 30.225 30.300 -0.129 0.000 0.873 128 R HN 0.325 nan 8.270 nan 0.000 0.467 129 N N 0.094 118.550 118.700 -0.407 0.000 2.578 129 N HA 0.182 4.922 4.740 0.000 0.000 0.282 129 N C -2.940 172.466 175.510 -0.173 0.000 1.119 129 N CA -1.399 51.349 53.050 -0.502 0.000 0.948 129 N CB 2.286 40.007 38.487 -1.276 0.000 1.546 129 N HN -0.138 nan 8.380 nan 0.000 0.525 130 P HA 0.052 nan 4.420 nan 0.000 0.262 130 P C -2.136 175.225 177.300 0.102 0.000 1.182 130 P CA -0.334 62.782 63.100 0.027 0.000 0.761 130 P CB 0.073 31.776 31.700 0.007 0.000 0.795 131 P HA 0.078 nan 4.420 nan 0.000 0.275 131 P C -0.824 176.535 177.300 0.099 0.000 1.270 131 P CA -0.141 63.046 63.100 0.145 0.000 0.791 131 P CB 0.575 32.354 31.700 0.132 0.000 1.089 132 S N -0.947 114.805 115.700 0.087 0.000 2.437 132 S HA 0.283 4.753 4.470 0.000 0.000 0.305 132 S C 0.043 174.678 174.600 0.059 0.000 1.109 132 S CA -0.786 57.453 58.200 0.065 0.000 1.099 132 S CB 1.456 64.690 63.200 0.057 0.000 1.004 132 S HN 0.447 nan 8.310 nan 0.000 0.475 133 E N 1.414 121.644 120.200 0.051 0.000 2.605 133 E HA 0.450 4.800 4.350 0.000 0.000 0.255 133 E C 0.094 176.730 176.600 0.060 0.000 1.369 133 E CA 0.063 56.494 56.400 0.052 0.000 1.017 133 E CB 0.836 30.559 29.700 0.038 0.000 1.086 133 E HN 0.712 nan 8.360 nan 0.000 0.605 141 F N 1.964 121.917 119.950 0.006 0.000 2.517 141 F HA -0.045 4.482 4.527 0.000 0.000 0.398 141 F C 0.490 176.292 175.800 0.003 0.000 1.005 141 F CA 1.085 59.089 58.000 0.006 0.000 1.221 141 F CB 0.349 39.355 39.000 0.010 0.000 0.936 141 F HN 0.008 nan 8.300 nan 0.000 0.557 142 L N 6.760 128.134 121.223 0.253 0.000 2.488 142 L HA 0.338 4.678 4.340 0.000 0.000 0.250 142 L C -0.482 176.451 176.870 0.104 0.000 1.280 142 L CA -0.647 54.269 54.840 0.126 0.000 0.929 142 L CB 0.357 42.451 42.059 0.058 0.000 1.200 142 L HN 0.345 nan 8.230 nan 0.000 0.495 143 I N 1.315 121.926 120.570 0.068 0.000 2.845 143 I HA -0.111 4.059 4.170 0.000 0.000 0.290 143 I C 1.420 177.565 176.117 0.047 0.000 1.202 143 I CA 0.682 61.995 61.300 0.023 0.000 1.406 143 I CB 0.343 38.331 38.000 -0.019 0.000 1.383 143 I HN 0.629 nan 8.210 nan 0.000 0.549 144 S N 6.607 122.336 115.700 0.049 0.000 2.572 144 S HA -0.129 4.341 4.470 0.000 0.000 0.262 144 S C 1.325 175.953 174.600 0.046 0.000 1.375 144 S CA 0.290 58.532 58.200 0.070 0.000 0.996 144 S CB 0.235 63.450 63.200 0.024 0.000 0.892 144 S HN 0.674 nan 8.310 nan 0.000 0.562 145 Y N -0.304 120.015 120.300 0.032 0.000 2.256 145 Y HA -0.016 4.534 4.550 0.000 0.000 0.288 145 Y C 1.746 177.664 175.900 0.029 0.000 1.155 145 Y CA 1.616 59.731 58.100 0.025 0.000 1.203 145 Y CB -0.808 37.663 38.460 0.019 0.000 0.980 145 Y HN 0.594 nan 8.280 nan 0.000 0.530 146 D N 0.572 120.487 120.400 -0.808 0.000 2.269 146 D HA -0.103 4.537 4.640 0.000 0.000 0.208 146 D C 1.094 177.273 176.300 -0.201 0.000 0.963 146 D CA 0.980 54.612 54.000 -0.613 0.000 0.864 146 D CB -0.164 40.246 40.800 -0.650 0.000 0.936 146 D HN 0.428 nan 8.370 nan 0.000 0.505 147 R N -1.384 119.035 120.500 -0.136 0.000 3.994 147 R HA -0.218 4.122 4.340 0.000 0.000 0.403 147 R C 1.263 177.540 176.300 -0.039 0.000 1.126 147 R CA 1.342 57.406 56.100 -0.061 0.000 1.143 147 R CB -2.121 28.153 30.300 -0.043 0.000 1.695 147 R HN 0.360 nan 8.270 nan 0.000 0.555 148 T N -2.772 111.738 114.554 -0.074 0.000 2.983 148 T HA 0.246 4.596 4.350 0.000 0.000 0.250 148 T C 1.065 175.739 174.700 -0.043 0.000 1.037 148 T CA -0.006 62.050 62.100 -0.074 0.000 1.142 148 T CB 0.330 69.115 68.868 -0.139 0.000 0.876 148 T HN 0.022 nan 8.240 nan 0.000 0.455 149 L N 2.507 123.719 121.223 -0.019 0.000 2.334 149 L HA 0.663 5.003 4.340 0.000 0.000 0.275 149 L C -0.810 176.085 176.870 0.042 0.000 1.036 149 L CA -1.016 53.856 54.840 0.054 0.000 0.807 149 L CB 1.960 44.099 42.059 0.134 0.000 1.231 149 L HN 0.127 nan 8.230 nan 0.000 0.438 150 V N 2.702 122.658 119.914 0.070 0.000 2.588 150 V HA 0.510 4.630 4.120 0.000 0.000 0.304 150 V C -0.229 175.982 176.094 0.195 0.000 1.042 150 V CA -0.522 61.821 62.300 0.072 0.000 0.877 150 V CB 2.224 34.004 31.823 -0.071 0.000 0.996 150 V HN 0.501 nan 8.190 nan 0.000 0.425 151 I N 3.946 124.644 120.570 0.213 0.000 2.437 151 I HA 0.483 4.653 4.170 0.000 0.000 0.279 151 I C -0.179 176.039 176.117 0.168 0.000 1.028 151 I CA -0.435 60.974 61.300 0.183 0.000 1.142 151 I CB 1.441 39.480 38.000 0.065 0.000 1.266 151 I HN 0.685 nan 8.210 nan 0.000 0.461 152 K N 7.122 127.623 120.400 0.168 0.000 2.265 152 K HA 0.331 4.651 4.320 0.000 0.000 0.267 152 K C -0.115 176.465 176.600 -0.034 0.000 0.994 152 K CA -0.480 55.807 56.287 -0.000 0.000 0.860 152 K CB 1.747 34.103 32.500 -0.240 0.000 1.099 152 K HN 0.655 nan 8.250 nan 0.000 0.448 153 E N 3.235 123.398 120.200 -0.061 0.000 2.398 153 E HA 0.145 4.495 4.350 0.000 0.000 0.263 153 E C -0.554 176.037 176.600 -0.015 0.000 1.046 153 E CA -0.621 55.766 56.400 -0.022 0.000 0.908 153 E CB 0.864 30.550 29.700 -0.024 0.000 0.963 153 E HN 0.445 nan 8.360 nan 0.000 0.431 154 V N 0.476 120.418 119.914 0.046 0.000 3.182 154 V HA 0.597 4.717 4.120 0.000 0.000 0.308 154 V C 0.010 176.131 176.094 0.046 0.000 1.240 154 V CA -0.345 61.962 62.300 0.011 0.000 1.063 154 V CB 1.072 32.880 31.823 -0.026 0.000 1.076 154 V HN 0.903 nan 8.190 nan 0.000 0.446 155 S N 0.589 116.258 115.700 -0.052 0.000 2.640 155 S HA 0.254 4.725 4.470 0.000 0.000 0.262 155 S C 1.439 175.795 174.600 -0.406 0.000 1.232 155 S CA 0.337 58.484 58.200 -0.088 0.000 0.988 155 S CB 0.779 63.919 63.200 -0.099 0.000 1.034 155 S HN 2.138 nan 8.310 nan 0.000 0.569 156 S N -0.817 114.615 115.700 -0.446 0.000 2.470 156 S HA -0.005 4.465 4.470 0.000 0.000 0.225 156 S C 1.535 175.817 174.600 -0.529 0.000 1.006 156 S CA 0.837 58.529 58.200 -0.846 0.000 0.934 156 S CB -0.489 62.560 63.200 -0.251 0.000 0.778 156 S HN 0.735 nan 8.310 nan 0.000 0.517 157 E N 1.657 121.668 120.200 -0.316 0.000 2.102 157 E HA 0.017 4.367 4.350 0.000 0.000 0.190 157 E C 1.503 177.965 176.600 -0.229 0.000 0.971 157 E CA 1.051 57.318 56.400 -0.223 0.000 0.821 157 E CB -0.425 29.191 29.700 -0.140 0.000 0.777 157 E HN 0.406 nan 8.360 nan 0.000 0.460 158 D N 0.295 120.559 120.400 -0.226 0.000 2.190 158 D HA -0.166 4.474 4.640 0.000 0.000 0.200 158 D C 1.624 177.785 176.300 -0.233 0.000 0.992 158 D CA 0.737 54.623 54.000 -0.191 0.000 0.854 158 D CB 0.043 40.752 40.800 -0.151 0.000 0.936 158 D HN 0.232 nan 8.370 nan 0.000 0.462 159 I N 1.144 121.505 120.570 -0.349 0.000 2.286 159 I HA -0.188 3.982 4.170 0.000 0.000 0.248 159 I C 2.485 178.427 176.117 -0.292 0.000 1.115 159 I CA 0.447 61.496 61.300 -0.418 0.000 1.392 159 I CB -1.318 36.261 38.000 -0.702 0.000 1.065 159 I HN -0.128 nan 8.210 nan 0.000 0.418 160 A N 0.569 123.237 122.820 -0.253 0.000 1.854 160 A HA -0.166 4.154 4.320 0.000 0.000 0.214 160 A C 1.988 179.527 177.584 -0.076 0.000 1.192 160 A CA 1.585 53.534 52.037 -0.147 0.000 0.611 160 A CB -0.686 18.229 19.000 -0.141 0.000 0.832 160 A HN 0.391 nan 8.150 nan 0.000 0.442 161 D N -0.303 120.033 120.400 -0.106 0.000 2.149 161 D HA -0.209 4.431 4.640 0.000 0.000 0.194 161 D C 1.887 178.125 176.300 -0.103 0.000 1.001 161 D CA 1.453 55.396 54.000 -0.096 0.000 0.849 161 D CB -0.373 40.363 40.800 -0.107 0.000 0.939 161 D HN 0.216 nan 8.370 nan 0.000 0.449 162 M N 0.379 119.900 119.600 -0.131 0.000 2.073 162 M HA -0.162 4.318 4.480 0.000 0.000 0.258 162 M C 2.112 178.382 176.300 -0.050 0.000 1.070 162 M CA 1.561 56.770 55.300 -0.152 0.000 1.103 162 M CB -1.301 31.203 32.600 -0.160 0.000 1.321 162 M HN 0.205 nan 8.290 nan 0.000 0.405 163 H N -0.456 118.556 119.070 -0.097 0.000 2.495 163 H HA -0.021 4.535 4.556 0.000 0.000 0.287 163 H C 2.004 177.333 175.328 0.002 0.000 1.033 163 H CA 1.470 57.513 56.048 -0.008 0.000 1.307 163 H CB 0.484 30.229 29.762 -0.028 0.000 1.401 163 H HN 0.408 nan 8.280 nan 0.000 0.555 164 S N 1.232 116.966 115.700 0.057 0.000 2.326 164 S HA -0.190 4.280 4.470 0.000 0.000 0.211 164 S C 1.851 176.440 174.600 -0.018 0.000 1.031 164 S CA 1.288 59.495 58.200 0.012 0.000 0.985 164 S CB -0.649 62.540 63.200 -0.019 0.000 0.961 164 S HN 0.530 nan 8.310 nan 0.000 0.436 165 N N 1.760 120.440 118.700 -0.034 0.000 2.520 165 N HA -0.051 4.689 4.740 0.000 0.000 0.185 165 N C 1.574 177.105 175.510 0.036 0.000 1.068 165 N CA 0.486 53.524 53.050 -0.021 0.000 0.911 165 N CB -0.500 37.956 38.487 -0.052 0.000 0.961 165 N HN 0.295 nan 8.380 nan 0.000 0.446 166 L N 0.670 121.900 121.223 0.012 0.000 2.034 166 L HA -0.271 4.069 4.340 0.000 0.000 0.217 166 L C 2.441 179.351 176.870 0.068 0.000 1.077 166 L CA 2.316 57.197 54.840 0.067 0.000 0.769 166 L CB -1.618 40.453 42.059 0.020 0.000 0.890 166 L HN 0.435 nan 8.230 nan 0.000 0.435 167 S N -0.396 115.188 115.700 -0.194 0.000 2.378 167 S HA -0.310 4.160 4.470 0.000 0.000 0.221 167 S C 1.810 176.293 174.600 -0.194 0.000 1.037 167 S CA 2.061 59.897 58.200 -0.608 0.000 1.069 167 S CB -0.877 61.954 63.200 -0.616 0.000 1.006 167 S HN 0.744 nan 8.310 nan 0.000 0.423 168 N N 0.022 118.704 118.700 -0.030 0.000 2.021 168 N HA -0.227 4.513 4.740 0.000 0.000 0.198 168 N C 1.755 177.429 175.510 0.273 0.000 1.041 168 N CA 1.940 55.066 53.050 0.126 0.000 0.862 168 N CB -0.620 37.977 38.487 0.184 0.000 1.048 168 N HN 0.611 nan 8.380 nan 0.000 0.427 169 Y N 1.274 121.759 120.300 0.308 0.000 2.228 169 Y HA -0.338 4.212 4.550 0.000 0.000 0.285 169 Y C 2.505 178.526 175.900 0.201 0.000 1.178 169 Y CA 1.862 60.215 58.100 0.422 0.000 1.202 169 Y CB -0.575 38.146 38.460 0.435 0.000 0.974 169 Y HN 0.336 nan 8.280 nan 0.000 0.527 170 H N -0.382 118.643 119.070 -0.075 0.000 2.363 170 H HA -0.107 4.449 4.556 0.000 0.000 0.301 170 H C 1.719 176.917 175.328 -0.217 0.000 1.074 170 H CA 1.641 57.557 56.048 -0.220 0.000 1.354 170 H CB 0.066 29.838 29.762 0.016 0.000 1.397 170 H HN 0.403 nan 8.280 nan 0.000 0.516 171 Q N -0.091 119.631 119.800 -0.129 0.000 2.364 171 Q HA -0.161 4.179 4.340 0.000 0.000 0.207 171 Q C 1.767 177.662 176.000 -0.175 0.000 0.970 171 Q CA 0.853 56.561 55.803 -0.159 0.000 0.888 171 Q CB -0.168 28.558 28.738 -0.021 0.000 0.951 171 Q HN 0.684 nan 8.270 nan 0.000 0.469 172 Y N -0.364 119.708 120.300 -0.380 0.000 2.397 172 Y HA -0.023 4.527 4.550 0.000 0.000 0.292 172 Y C 1.955 177.563 175.900 -0.485 0.000 1.115 172 Y CA 0.259 58.060 58.100 -0.499 0.000 1.208 172 Y CB 0.158 38.035 38.460 -0.971 0.000 1.046 172 Y HN -0.044 nan 8.280 nan 0.000 0.552 173 I N -0.526 119.599 120.570 -0.741 0.000 2.361 173 I HA -0.260 3.910 4.170 0.000 0.000 0.251 173 I C 2.425 178.159 176.117 -0.638 0.000 1.133 173 I CA 1.089 61.927 61.300 -0.770 0.000 1.413 173 I CB -0.235 37.262 38.000 -0.838 0.000 1.073 173 I HN 0.254 nan 8.210 nan 0.000 0.424 174 V N 0.600 120.144 119.914 -0.617 0.000 2.323 174 V HA -0.261 3.859 4.120 0.000 0.000 0.244 174 V C 2.412 178.237 176.094 -0.448 0.000 1.041 174 V CA 1.872 63.851 62.300 -0.534 0.000 1.025 174 V CB -0.314 31.232 31.823 -0.462 0.000 0.656 174 V HN 0.343 nan 8.190 nan 0.000 0.451 175 K N -0.914 119.319 120.400 -0.278 0.000 2.097 175 K HA -0.188 4.132 4.320 0.000 0.000 0.206 175 K C 2.129 178.754 176.600 0.042 0.000 1.049 175 K CA 1.745 57.990 56.287 -0.071 0.000 0.933 175 K CB -0.511 32.000 32.500 0.018 0.000 0.717 175 K HN 0.595 nan 8.250 nan 0.000 0.442 176 C N 0.149 119.278 119.300 -0.285 0.000 2.618 176 C HA 0.071 4.531 4.460 0.000 0.000 0.264 176 C C 0.239 175.173 174.990 -0.093 0.000 1.334 176 C CA 0.020 58.814 59.018 -0.374 0.000 1.731 176 C CB -1.383 25.623 27.740 -1.223 0.000 1.852 176 C HN 0.601 nan 8.230 nan 0.000 0.566 177 H N -0.386 118.494 119.070 -0.316 0.000 3.366 177 H HA -0.179 4.377 4.556 0.000 0.000 0.233 177 H C 1.227 176.449 175.328 -0.178 0.000 1.102 177 H CA 1.677 57.593 56.048 -0.220 0.000 1.184 177 H CB -1.818 27.860 29.762 -0.140 0.000 1.216 177 H HN 0.829 nan 8.280 nan 0.000 0.317 178 G N 0.410 109.152 108.800 -0.096 0.000 2.203 178 G HA2 -0.251 3.709 3.960 0.000 0.000 0.231 178 G HA3 -0.251 3.709 3.960 0.000 0.000 0.231 178 G C -0.294 174.702 174.900 0.159 0.000 1.058 178 G CA -0.040 45.109 45.100 0.081 0.000 0.781 178 G HN 0.985 nan 8.290 nan 0.000 0.496 179 N N -0.137 118.600 118.700 0.061 0.000 2.732 179 N HA 0.411 5.151 4.740 0.000 0.000 0.235 179 N C -0.299 175.231 175.510 0.033 0.000 1.466 179 N CA 0.219 53.302 53.050 0.055 0.000 0.751 179 N CB 0.646 39.161 38.487 0.047 0.000 1.317 179 N HN 0.753 nan 8.380 nan 0.000 0.525 180 T N -2.203 112.378 114.554 0.046 0.000 2.910 180 T HA 0.555 4.905 4.350 0.000 0.000 0.287 180 T C 0.800 175.565 174.700 0.109 0.000 1.050 180 T CA -0.826 61.324 62.100 0.083 0.000 1.011 180 T CB 1.175 70.112 68.868 0.115 0.000 1.195 180 T HN 0.122 nan 8.240 nan 0.000 0.540 181 L N 0.552 121.860 121.223 0.141 0.000 2.599 181 L HA 0.324 4.665 4.340 0.000 0.000 0.230 181 L C 0.402 177.353 176.870 0.136 0.000 1.141 181 L CA -0.066 54.865 54.840 0.151 0.000 0.877 181 L CB -0.581 41.576 42.059 0.163 0.000 1.009 181 L HN 0.413 nan 8.230 nan 0.000 0.447 182 L N 0.805 122.127 121.223 0.165 0.000 2.397 182 L HA 0.209 4.549 4.340 0.000 0.000 0.271 182 L C -1.930 174.924 176.870 -0.026 0.000 1.148 182 L CA -1.832 53.103 54.840 0.159 0.000 0.825 182 L CB -0.231 42.068 42.059 0.401 0.000 1.117 182 L HN -0.226 nan 8.230 nan 0.000 0.456 183 P HA -0.048 nan 4.420 nan 0.000 0.261 183 P C -1.191 175.607 177.300 -0.836 0.000 1.183 183 P CA 0.134 62.883 63.100 -0.586 0.000 0.761 183 P CB 0.203 31.386 31.700 -0.862 0.000 0.785 184 Q N 3.207 122.554 119.800 -0.754 0.000 2.678 184 Q HA 0.222 4.563 4.340 0.000 0.000 0.222 184 Q C -0.480 175.230 176.000 -0.484 0.000 1.281 184 Q CA -0.316 54.792 55.803 -1.159 0.000 0.994 184 Q CB -0.373 27.083 28.738 -2.137 0.000 1.452 184 Q HN 0.390 nan 8.270 nan 0.000 0.570 185 F N 1.493 121.641 119.950 0.329 0.000 2.578 185 F HA -0.018 4.509 4.527 0.000 0.000 0.381 185 F C 1.162 177.332 175.800 0.615 0.000 1.069 185 F CA 0.102 58.367 58.000 0.443 0.000 1.231 185 F CB 0.298 39.612 39.000 0.523 0.000 1.086 185 F HN 0.395 nan 8.300 nan 0.000 0.564 186 L N 1.874 123.463 121.223 0.611 0.000 2.356 186 L HA 0.421 4.761 4.340 0.000 0.000 0.193 186 L C 1.226 178.373 176.870 0.461 0.000 1.087 186 L CA 0.349 55.456 54.840 0.446 0.000 0.817 186 L CB -0.447 41.704 42.059 0.154 0.000 1.035 186 L HN 0.710 nan 8.230 nan 0.000 0.482 187 G N -0.108 108.854 108.800 0.270 0.000 2.619 187 G HA2 0.625 4.585 3.960 0.000 0.000 0.296 187 G HA3 0.625 4.585 3.960 0.000 0.000 0.296 187 G C -1.416 173.237 174.900 -0.412 0.000 1.334 187 G CA -0.350 44.666 45.100 -0.140 0.000 0.934 187 G HN -0.037 nan 8.290 nan 0.000 0.476 188 M N 1.458 120.509 119.600 -0.914 0.000 2.272 188 M HA 0.530 5.010 4.480 0.000 0.000 0.240 188 M C -2.125 174.079 176.300 -0.160 0.000 0.991 188 M CA -0.656 54.400 55.300 -0.407 0.000 1.008 188 M CB 0.987 33.295 32.600 -0.486 0.000 2.221 188 M HN 0.558 nan 8.290 nan 0.000 0.469 189 Y N 1.443 121.945 120.300 0.337 0.000 2.686 189 Y HA 0.731 5.281 4.550 0.000 0.000 0.330 189 Y C -0.308 175.681 175.900 0.149 0.000 1.082 189 Y CA -1.127 57.012 58.100 0.065 0.000 1.158 189 Y CB 1.098 39.496 38.460 -0.104 0.000 1.333 189 Y HN 0.590 nan 8.280 nan 0.000 0.519 190 R N 1.258 121.658 120.500 -0.166 0.000 2.521 190 R HA 0.507 4.847 4.340 0.000 0.000 0.295 190 R C -2.150 173.959 176.300 -0.320 0.000 1.183 190 R CA -0.466 55.530 56.100 -0.172 0.000 0.957 190 R CB 1.434 31.681 30.300 -0.087 0.000 1.171 190 R HN 0.673 nan 8.270 nan 0.000 0.494 191 V N 4.690 124.547 119.914 -0.096 0.000 2.427 191 V HA 0.307 4.427 4.120 0.000 0.000 0.268 191 V C -0.602 175.518 176.094 0.044 0.000 1.046 191 V CA 0.124 62.516 62.300 0.154 0.000 0.970 191 V CB 1.247 33.294 31.823 0.372 0.000 1.001 191 V HN 0.794 nan 8.190 nan 0.000 0.476 192 S N 5.786 121.536 115.700 0.083 0.000 2.442 192 S HA 0.775 5.245 4.470 0.000 0.000 0.297 192 S C -0.592 174.066 174.600 0.097 0.000 1.131 192 S CA -0.636 57.586 58.200 0.037 0.000 1.092 192 S CB 1.644 64.850 63.200 0.011 0.000 0.998 192 S HN 0.690 nan 8.310 nan 0.000 0.478 193 V N 2.418 122.368 119.914 0.059 0.000 2.655 193 V HA 0.335 4.455 4.120 0.000 0.000 0.301 193 V C -0.356 175.760 176.094 0.037 0.000 1.082 193 V CA -0.654 61.688 62.300 0.070 0.000 0.899 193 V CB 1.583 33.439 31.823 0.054 0.000 1.014 193 V HN 1.087 nan 8.190 nan 0.000 0.429 194 D N 5.005 125.429 120.400 0.039 0.000 2.723 194 D HA -0.212 4.428 4.640 0.000 0.000 0.236 194 D C 0.753 177.059 176.300 0.011 0.000 1.138 194 D CA 1.354 55.364 54.000 0.016 0.000 0.676 194 D CB -0.929 39.875 40.800 0.006 0.000 1.069 194 D HN 1.323 nan 8.370 nan 0.000 0.430 195 N N -0.996 117.714 118.700 0.015 0.000 2.708 195 N HA -0.311 4.429 4.740 0.000 0.000 0.251 195 N C -0.607 174.907 175.510 0.006 0.000 1.017 195 N CA 1.620 54.676 53.050 0.010 0.000 0.742 195 N CB -1.303 37.188 38.487 0.008 0.000 0.943 195 N HN 0.686 nan 8.380 nan 0.000 0.539 196 E N -0.009 120.193 120.200 0.002 0.000 2.795 196 E HA 0.176 4.526 4.350 0.000 0.000 0.226 196 E C -1.301 175.281 176.600 -0.029 0.000 1.088 196 E CA -0.710 55.687 56.400 -0.005 0.000 0.812 196 E CB 0.312 30.012 29.700 0.000 0.000 1.328 196 E HN 0.266 nan 8.360 nan 0.000 0.410 197 D N 1.773 122.138 120.400 -0.059 0.000 2.348 197 D HA 0.128 4.768 4.640 0.000 0.000 0.253 197 D C -0.444 175.706 176.300 -0.251 0.000 1.161 197 D CA 0.220 54.112 54.000 -0.180 0.000 0.876 197 D CB 1.567 42.231 40.800 -0.227 0.000 1.160 197 D HN 0.140 nan 8.370 nan 0.000 0.459 198 S N 1.613 117.149 115.700 -0.274 0.000 2.482 198 S HA 0.425 4.896 4.470 0.000 0.000 0.303 198 S C -0.703 173.736 174.600 -0.268 0.000 1.091 198 S CA -0.728 57.359 58.200 -0.188 0.000 1.057 198 S CB 0.952 64.122 63.200 -0.049 0.000 1.031 198 S HN 0.269 nan 8.310 nan 0.000 0.485 199 Y N 1.804 122.138 120.300 0.057 0.000 2.341 199 Y HA 0.615 5.165 4.550 0.000 0.000 0.337 199 Y C 0.353 176.289 175.900 0.060 0.000 1.014 199 Y CA -0.634 57.516 58.100 0.085 0.000 1.111 199 Y CB 1.166 39.656 38.460 0.051 0.000 1.194 199 Y HN 0.365 nan 8.280 nan 0.000 0.462 200 M N 4.384 124.143 119.600 0.264 0.000 2.518 200 M HA 0.538 5.018 4.480 0.000 0.000 0.300 200 M C -1.559 174.909 176.300 0.280 0.000 1.175 200 M CA -0.795 54.591 55.300 0.144 0.000 0.890 200 M CB 3.057 35.569 32.600 -0.147 0.000 1.710 200 M HN 0.574 nan 8.290 nan 0.000 0.453 201 L N 1.851 123.201 121.223 0.212 0.000 2.401 201 L HA 0.723 5.063 4.340 0.000 0.000 0.266 201 L C -1.396 175.676 176.870 0.337 0.000 0.991 201 L CA -0.907 54.093 54.840 0.267 0.000 0.818 201 L CB 2.452 44.630 42.059 0.199 0.000 1.321 201 L HN 0.462 nan 8.230 nan 0.000 0.413 202 V N 4.376 124.542 119.914 0.420 0.000 2.370 202 V HA 0.535 4.655 4.120 0.000 0.000 0.283 202 V C -0.139 176.176 176.094 0.369 0.000 1.023 202 V CA -0.373 62.197 62.300 0.450 0.000 0.857 202 V CB 1.241 33.452 31.823 0.647 0.000 0.985 202 V HN 0.722 nan 8.190 nan 0.000 0.443 203 M N 3.272 123.033 119.600 0.268 0.000 2.386 203 M HA 0.614 5.094 4.480 0.000 0.000 0.293 203 M C -0.370 175.958 176.300 0.047 0.000 1.120 203 M CA -0.737 54.641 55.300 0.130 0.000 0.909 203 M CB 2.213 34.855 32.600 0.069 0.000 1.661 203 M HN 0.483 nan 8.290 nan 0.000 0.452 204 R N 1.648 122.120 120.500 -0.047 0.000 2.740 204 R HA 0.010 4.350 4.340 0.000 0.000 0.263 204 R C -0.204 176.040 176.300 -0.093 0.000 0.997 204 R CA 0.241 56.299 56.100 -0.069 0.000 1.108 204 R CB 0.417 30.628 30.300 -0.147 0.000 0.969 204 R HN 0.756 nan 8.270 nan 0.000 0.431 205 N N 3.515 122.165 118.700 -0.083 0.000 2.411 205 N HA 0.002 4.742 4.740 0.000 0.000 0.259 205 N C 0.453 175.895 175.510 -0.113 0.000 1.103 205 N CA 0.047 53.023 53.050 -0.124 0.000 0.954 205 N CB 0.776 39.207 38.487 -0.094 0.000 1.085 205 N HN 0.536 nan 8.380 nan 0.000 0.485 206 M N 2.748 122.239 119.600 -0.182 0.000 2.279 206 M HA 0.007 4.487 4.480 0.000 0.000 0.264 206 M C 0.317 176.644 176.300 0.045 0.000 1.062 206 M CA 1.029 56.271 55.300 -0.097 0.000 1.099 206 M CB -0.206 32.293 32.600 -0.168 0.000 1.394 206 M HN 0.319 nan 8.290 nan 0.000 0.426 207 F N -0.707 119.142 119.950 -0.167 0.000 2.181 207 F HA 0.397 4.924 4.527 0.000 0.000 0.285 207 F C 1.049 176.571 175.800 -0.463 0.000 1.134 207 F CA -2.030 55.667 58.000 -0.504 0.000 1.139 207 F CB -0.276 38.382 39.000 -0.571 0.000 1.614 207 F HN -0.217 nan 8.300 nan 0.000 0.519 208 S N -0.549 114.829 115.700 -0.538 0.000 2.525 208 S HA 0.223 4.693 4.470 0.000 0.000 0.290 208 S C 0.799 175.312 174.600 -0.145 0.000 1.152 208 S CA -0.590 57.467 58.200 -0.238 0.000 1.072 208 S CB 0.275 63.303 63.200 -0.287 0.000 1.027 208 S HN 0.631 nan 8.310 nan 0.000 0.500 209 H N 4.257 123.241 119.070 -0.143 0.000 2.555 209 H HA 0.198 4.754 4.556 0.000 0.000 0.269 209 H C 1.360 176.612 175.328 -0.125 0.000 0.988 209 H CA 0.579 56.551 56.048 -0.126 0.000 1.178 209 H CB 0.065 29.769 29.762 -0.096 0.000 1.373 209 H HN 0.642 nan 8.280 nan 0.000 0.588 210 R N 0.613 120.787 120.500 -0.543 0.000 2.789 210 R HA 0.265 4.605 4.340 0.000 0.000 0.166 210 R C 0.126 176.215 176.300 -0.353 0.000 0.957 210 R CA -0.211 55.630 56.100 -0.431 0.000 1.084 210 R CB -0.065 29.938 30.300 -0.494 0.000 1.312 210 R HN 0.097 nan 8.270 nan 0.000 0.546 211 L N 5.239 126.233 121.223 -0.381 0.000 2.638 211 L HA 0.256 4.596 4.340 0.000 0.000 0.273 211 L C -1.973 174.514 176.870 -0.639 0.000 1.147 211 L CA -1.743 52.779 54.840 -0.530 0.000 0.941 211 L CB 0.398 42.188 42.059 -0.450 0.000 1.251 211 L HN 0.264 nan 8.230 nan 0.000 0.479 212 P HA 0.137 nan 4.420 nan 0.000 0.275 212 P C -0.287 176.569 177.300 -0.739 0.000 1.228 212 P CA -0.333 62.422 63.100 -0.575 0.000 0.786 212 P CB 1.331 32.816 31.700 -0.358 0.000 0.927 213 V N 3.043 122.506 119.914 -0.751 0.000 2.834 213 V HA 0.112 4.232 4.120 0.000 0.000 0.301 213 V C 1.359 177.165 176.094 -0.480 0.000 1.066 213 V CA 0.290 62.188 62.300 -0.670 0.000 1.052 213 V CB 0.118 31.256 31.823 -1.142 0.000 1.021 213 V HN 0.683 nan 8.190 nan 0.000 0.480 214 H N 1.055 120.052 119.070 -0.121 0.000 2.926 214 H HA 0.374 4.930 4.556 0.000 0.000 0.249 214 H C 0.660 175.917 175.328 -0.118 0.000 0.963 214 H CA -0.311 55.684 56.048 -0.088 0.000 1.158 214 H CB 0.794 30.528 29.762 -0.046 0.000 1.445 214 H HN 0.361 nan 8.280 nan 0.000 0.452 215 R N 1.782 122.248 120.500 -0.057 0.000 2.599 215 R HA 0.321 4.661 4.340 0.000 0.000 0.295 215 R C -1.113 174.995 176.300 -0.319 0.000 0.963 215 R CA -0.688 55.283 56.100 -0.215 0.000 0.883 215 R CB 1.939 32.097 30.300 -0.237 0.000 1.171 215 R HN 0.119 nan 8.270 nan 0.000 0.450 216 K N 2.885 123.033 120.400 -0.421 0.000 2.581 216 K HA 0.260 4.580 4.320 0.000 0.000 0.249 216 K C -1.801 174.635 176.600 -0.274 0.000 0.966 216 K CA -0.665 55.486 56.287 -0.227 0.000 0.811 216 K CB 1.412 33.969 32.500 0.095 0.000 1.223 216 K HN 0.526 nan 8.250 nan 0.000 0.438 217 Y N 1.750 122.169 120.300 0.198 0.000 2.328 217 Y HA 0.191 4.741 4.550 0.000 0.000 0.336 217 Y C 0.111 176.128 175.900 0.196 0.000 0.960 217 Y CA -1.006 57.203 58.100 0.180 0.000 1.134 217 Y CB 1.866 40.432 38.460 0.177 0.000 1.166 217 Y HN 0.771 nan 8.280 nan 0.000 0.464 240 L N 3.718 125.061 121.223 0.200 0.000 2.534 240 L HA 0.255 4.595 4.340 0.000 0.000 0.271 240 L C 1.098 178.098 176.870 0.216 0.000 1.178 240 L CA 0.449 55.414 54.840 0.209 0.000 0.907 240 L CB 0.367 42.587 42.059 0.268 0.000 1.164 240 L HN 0.212 nan 8.230 nan 0.000 0.482 241 R N 2.079 122.666 120.500 0.146 0.000 3.064 241 R HA -0.075 4.265 4.340 0.000 0.000 0.280 241 R C 1.511 177.894 176.300 0.138 0.000 1.182 241 R CA 0.070 56.244 56.100 0.124 0.000 1.155 241 R CB 0.200 30.539 30.300 0.064 0.000 1.112 241 R HN 0.703 nan 8.270 nan 0.000 0.564 242 D N 0.535 120.998 120.400 0.104 0.000 2.228 242 D HA -0.174 4.466 4.640 0.000 0.000 0.203 242 D C 0.244 176.640 176.300 0.160 0.000 0.988 242 D CA 1.438 55.527 54.000 0.148 0.000 0.864 242 D CB 0.176 40.940 40.800 -0.061 0.000 0.928 242 D HN 0.194 nan 8.370 nan 0.000 0.469 247 N N 1.518 120.191 118.700 -0.044 0.000 2.192 247 N HA -0.221 4.520 4.740 0.000 0.000 0.188 247 N C 0.793 176.292 175.510 -0.019 0.000 1.013 247 N CA 1.445 54.483 53.050 -0.019 0.000 0.863 247 N CB -0.148 38.336 38.487 -0.005 0.000 0.990 247 N HN 0.345 nan 8.380 nan 0.000 0.430 248 K N 0.625 121.004 120.400 -0.035 0.000 2.577 248 K HA 0.098 4.418 4.320 0.000 0.000 0.210 248 K C -0.379 176.211 176.600 -0.016 0.000 1.048 248 K CA -0.403 55.876 56.287 -0.014 0.000 1.188 248 K CB -0.268 32.233 32.500 0.003 0.000 0.910 248 K HN 0.082 nan 8.250 nan 0.000 0.483 249 N N 2.877 121.561 118.700 -0.027 0.000 2.641 249 N HA -0.207 4.533 4.740 0.000 0.000 0.267 249 N C -0.189 175.310 175.510 -0.018 0.000 1.087 249 N CA 0.679 53.717 53.050 -0.020 0.000 0.731 249 N CB -0.987 37.500 38.487 -0.001 0.000 0.886 249 N HN 0.496 nan 8.380 nan 0.000 0.547 250 Q N 0.584 120.350 119.800 -0.056 0.000 2.394 250 Q HA -0.034 4.306 4.340 0.000 0.000 0.303 250 Q C -0.186 175.825 176.000 0.017 0.000 1.117 250 Q CA 0.627 56.400 55.803 -0.050 0.000 0.966 250 Q CB 0.504 29.171 28.738 -0.120 0.000 1.275 250 Q HN 0.236 nan 8.270 nan 0.000 0.429 251 K N 2.099 122.549 120.400 0.084 0.000 2.413 251 K HA 0.360 4.680 4.320 0.000 0.000 0.257 251 K C -1.055 175.613 176.600 0.112 0.000 0.946 251 K CA -0.589 55.768 56.287 0.117 0.000 0.823 251 K CB 1.889 34.491 32.500 0.169 0.000 1.109 251 K HN 0.276 nan 8.250 nan 0.000 0.427 252 V N 3.677 123.593 119.914 0.004 0.000 2.622 252 V HA 0.202 4.322 4.120 0.000 0.000 0.296 252 V C -1.286 174.666 176.094 -0.237 0.000 1.174 252 V CA -0.580 61.658 62.300 -0.104 0.000 1.391 252 V CB -1.135 30.597 31.823 -0.152 0.000 1.553 252 V HN 0.632 nan 8.190 nan 0.000 0.581 253 Y N 0.049 120.286 120.300 -0.106 0.000 2.373 253 Y HA 0.645 5.195 4.550 0.000 0.000 0.336 253 Y C 0.319 176.105 175.900 -0.191 0.000 0.979 253 Y CA -0.803 57.224 58.100 -0.121 0.000 1.080 253 Y CB 2.284 40.714 38.460 -0.049 0.000 1.190 253 Y HN 0.163 nan 8.280 nan 0.000 0.446 254 I N 0.539 121.139 120.570 0.050 0.000 3.663 254 I HA 0.453 4.623 4.170 0.000 0.000 0.263 254 I C 0.818 176.933 176.117 -0.003 0.000 1.104 254 I CA 0.232 61.478 61.300 -0.090 0.000 1.426 254 I CB 1.158 38.954 38.000 -0.340 0.000 1.771 254 I HN 0.662 nan 8.210 nan 0.000 0.402 255 G N -0.497 108.310 108.800 0.011 0.000 2.706 255 G HA2 0.383 4.343 3.960 0.000 0.000 0.307 255 G HA3 0.383 4.343 3.960 0.000 0.000 0.307 255 G C -0.536 174.389 174.900 0.041 0.000 1.307 255 G CA 0.053 45.168 45.100 0.025 0.000 0.790 255 G HN -0.005 nan 8.290 nan 0.000 0.503 256 E N -0.534 119.683 120.200 0.028 0.000 2.175 256 E HA 0.144 4.494 4.350 0.000 0.000 0.193 256 E C 1.883 178.494 176.600 0.018 0.000 0.962 256 E CA 0.871 57.288 56.400 0.028 0.000 0.981 256 E CB -0.073 29.643 29.700 0.027 0.000 1.093 256 E HN 0.448 nan 8.360 nan 0.000 0.483 257 E N 0.358 120.567 120.200 0.015 0.000 2.333 257 E HA -0.171 4.179 4.350 0.000 0.000 0.198 257 E C 1.549 178.160 176.600 0.018 0.000 1.007 257 E CA 1.153 57.562 56.400 0.014 0.000 0.845 257 E CB 0.112 29.819 29.700 0.011 0.000 0.766 257 E HN 0.400 nan 8.360 nan 0.000 0.507 258 E N 0.438 120.647 120.200 0.016 0.000 2.011 258 E HA -0.191 4.159 4.350 0.000 0.000 0.191 258 E C 2.023 178.652 176.600 0.047 0.000 0.979 258 E CA 0.708 57.120 56.400 0.020 0.000 0.822 258 E CB -0.417 29.278 29.700 -0.008 0.000 0.782 258 E HN -0.067 nan 8.360 nan 0.000 0.459 259 K N 1.811 122.228 120.400 0.028 0.000 2.113 259 K HA -0.214 4.106 4.320 0.000 0.000 0.208 259 K C 2.271 178.933 176.600 0.103 0.000 1.047 259 K CA 2.016 58.351 56.287 0.080 0.000 0.928 259 K CB -0.206 32.297 32.500 0.004 0.000 0.716 259 K HN 0.145 nan 8.250 nan 0.000 0.446 260 K N 0.115 120.544 120.400 0.048 0.000 2.286 260 K HA -0.183 4.137 4.320 0.000 0.000 0.203 260 K C 1.433 178.054 176.600 0.035 0.000 1.045 260 K CA 1.735 58.040 56.287 0.031 0.000 0.935 260 K CB -0.082 32.428 32.500 0.017 0.000 0.737 260 K HN 0.232 nan 8.250 nan 0.000 0.460 261 I N -0.421 120.186 120.570 0.061 0.000 2.810 261 I HA -0.050 4.120 4.170 0.000 0.000 0.262 261 I C 1.911 178.076 176.117 0.080 0.000 1.131 261 I CA 0.103 61.437 61.300 0.056 0.000 1.453 261 I CB -0.193 37.840 38.000 0.055 0.000 1.161 261 I HN 0.056 nan 8.210 nan 0.000 0.444 262 F N 1.980 121.925 119.950 -0.008 0.000 2.250 262 F HA -0.183 4.344 4.527 0.000 0.000 0.301 262 F C 1.823 177.625 175.800 0.004 0.000 1.077 262 F CA 1.664 59.666 58.000 0.002 0.000 1.348 262 F CB -0.219 38.773 39.000 -0.014 0.000 1.040 262 F HN -0.065 nan 8.300 nan 0.000 0.509 263 L N -0.383 120.787 121.223 -0.090 0.000 2.313 263 L HA -0.041 4.299 4.340 0.000 0.000 0.214 263 L C 2.288 179.066 176.870 -0.153 0.000 1.119 263 L CA 0.726 55.456 54.840 -0.183 0.000 0.809 263 L CB -0.760 41.267 42.059 -0.054 0.000 0.933 263 L HN 0.103 nan 8.230 nan 0.000 0.449 264 E N 0.738 120.884 120.200 -0.089 0.000 2.015 264 E HA -0.182 4.168 4.350 0.000 0.000 0.191 264 E C 2.059 178.627 176.600 -0.054 0.000 0.991 264 E CA 0.942 57.312 56.400 -0.050 0.000 0.802 264 E CB 0.018 29.707 29.700 -0.018 0.000 0.759 264 E HN 0.366 nan 8.360 nan 0.000 0.447 265 K N 0.825 121.184 120.400 -0.069 0.000 2.032 265 K HA -0.227 4.093 4.320 0.000 0.000 0.218 265 K C 2.373 178.950 176.600 -0.038 0.000 1.054 265 K CA 1.374 57.640 56.287 -0.034 0.000 0.941 265 K CB -0.503 31.969 32.500 -0.048 0.000 0.720 265 K HN 0.102 nan 8.250 nan 0.000 0.449 266 L N 1.500 122.619 121.223 -0.174 0.000 2.012 266 L HA -0.264 4.076 4.340 0.000 0.000 0.210 266 L C 2.609 179.493 176.870 0.023 0.000 1.073 266 L CA 1.635 56.421 54.840 -0.089 0.000 0.748 266 L CB -0.235 41.654 42.059 -0.282 0.000 0.891 266 L HN 0.169 nan 8.230 nan 0.000 0.431 267 K N 0.081 120.465 120.400 -0.027 0.000 1.978 267 K HA -0.282 4.038 4.320 0.000 0.000 0.214 267 K C 2.298 178.921 176.600 0.038 0.000 1.049 267 K CA 2.300 58.593 56.287 0.010 0.000 0.939 267 K CB -0.174 32.317 32.500 -0.015 0.000 0.721 267 K HN 0.442 nan 8.250 nan 0.000 0.441 268 R N 0.442 120.964 120.500 0.036 0.000 2.081 268 R HA -0.127 4.213 4.340 0.000 0.000 0.235 268 R C 1.612 177.943 176.300 0.051 0.000 1.131 268 R CA 2.138 58.266 56.100 0.045 0.000 0.960 268 R CB -0.621 29.723 30.300 0.074 0.000 0.856 268 R HN 0.142 nan 8.270 nan 0.000 0.436 269 D N 0.666 121.133 120.400 0.112 0.000 2.123 269 D HA -0.124 4.516 4.640 0.000 0.000 0.196 269 D C 1.979 178.343 176.300 0.108 0.000 0.992 269 D CA 1.471 55.571 54.000 0.166 0.000 0.833 269 D CB -0.145 40.771 40.800 0.193 0.000 0.954 269 D HN 0.085 nan 8.370 nan 0.000 0.455 270 V N 0.332 120.311 119.914 0.109 0.000 2.490 270 V HA -0.204 3.916 4.120 0.000 0.000 0.250 270 V C 1.967 178.079 176.094 0.030 0.000 1.061 270 V CA 1.667 64.033 62.300 0.110 0.000 1.064 270 V CB -0.299 31.683 31.823 0.266 0.000 0.670 270 V HN 0.132 nan 8.190 nan 0.000 0.461 271 E N -0.909 119.309 120.200 0.029 0.000 2.170 271 E HA -0.064 4.286 4.350 0.000 0.000 0.191 271 E C 1.783 178.366 176.600 -0.029 0.000 0.981 271 E CA 0.692 57.093 56.400 0.001 0.000 0.830 271 E CB -0.224 29.482 29.700 0.010 0.000 0.775 271 E HN 0.602 nan 8.360 nan 0.000 0.470 272 F N 1.899 121.725 119.950 -0.206 0.000 2.046 272 F HA -0.218 4.309 4.527 0.000 0.000 0.297 272 F C 1.933 177.622 175.800 -0.186 0.000 1.123 272 F CA 1.745 59.564 58.000 -0.300 0.000 1.199 272 F CB -0.790 37.830 39.000 -0.633 0.000 0.972 272 F HN 0.075 nan 8.300 nan 0.000 0.474 273 L N -0.380 120.480 121.223 -0.605 0.000 2.129 273 L HA -0.130 4.210 4.340 0.000 0.000 0.212 273 L C 2.068 178.719 176.870 -0.364 0.000 1.087 273 L CA 1.874 56.342 54.840 -0.620 0.000 0.757 273 L CB -1.436 40.345 42.059 -0.462 0.000 0.896 273 L HN 0.136 nan 8.230 nan 0.000 0.434 274 V N -0.090 119.693 119.914 -0.217 0.000 2.453 274 V HA -0.200 3.920 4.120 0.000 0.000 0.247 274 V C 2.673 178.697 176.094 -0.116 0.000 1.048 274 V CA 1.868 64.103 62.300 -0.108 0.000 1.049 274 V CB -0.325 31.476 31.823 -0.036 0.000 0.672 274 V HN 0.621 nan 8.190 nan 0.000 0.457 275 Q N -0.808 118.911 119.800 -0.136 0.000 2.291 275 Q HA -0.139 4.202 4.340 0.000 0.000 0.206 275 Q C 1.793 177.710 176.000 -0.139 0.000 0.976 275 Q CA 1.202 56.942 55.803 -0.105 0.000 0.875 275 Q CB -0.042 28.660 28.738 -0.060 0.000 0.927 275 Q HN 0.505 nan 8.270 nan 0.000 0.450 276 L N -0.217 120.866 121.223 -0.235 0.000 2.607 276 L HA 0.070 4.410 4.340 0.000 0.000 0.228 276 L C 0.133 176.908 176.870 -0.158 0.000 1.123 276 L CA 0.167 54.875 54.840 -0.221 0.000 0.890 276 L CB 0.332 42.178 42.059 -0.354 0.000 1.103 276 L HN 0.040 nan 8.230 nan 0.000 0.468 277 K N -0.175 120.148 120.400 -0.128 0.000 3.088 277 K HA -0.209 4.111 4.320 0.000 0.000 0.273 277 K C 0.158 176.720 176.600 -0.064 0.000 1.111 277 K CA 0.451 56.691 56.287 -0.078 0.000 0.803 277 K CB -1.731 30.726 32.500 -0.072 0.000 1.226 277 K HN 0.266 nan 8.250 nan 0.000 0.485 278 I N 1.979 122.487 120.570 -0.104 0.000 2.710 278 I HA -0.117 4.053 4.170 0.000 0.000 0.286 278 I C 1.486 177.622 176.117 0.033 0.000 1.181 278 I CA 0.198 61.446 61.300 -0.086 0.000 1.430 278 I CB 0.306 38.193 38.000 -0.187 0.000 1.367 278 I HN 0.100 nan 8.210 nan 0.000 0.577 279 M N 4.077 123.702 119.600 0.043 0.000 2.061 279 M HA -0.020 4.460 4.480 0.000 0.000 0.266 279 M C 0.310 176.738 176.300 0.212 0.000 1.284 279 M CA -0.022 55.333 55.300 0.092 0.000 1.112 279 M CB -0.473 32.139 32.600 0.020 0.000 1.365 279 M HN 0.464 nan 8.290 nan 0.000 0.453 280 D N 0.972 121.399 120.400 0.045 0.000 2.502 280 D HA 0.045 4.685 4.640 0.000 0.000 0.249 280 D C -1.093 175.171 176.300 -0.060 0.000 1.188 280 D CA 0.564 54.425 54.000 -0.232 0.000 0.890 280 D CB -0.084 40.367 40.800 -0.580 0.000 1.140 280 D HN 0.371 nan 8.370 nan 0.000 0.505 281 Y N 0.677 120.969 120.300 -0.013 0.000 2.753 281 Y HA 0.777 5.327 4.550 0.000 0.000 0.324 281 Y C -0.328 175.537 175.900 -0.059 0.000 1.147 281 Y CA -1.259 56.811 58.100 -0.051 0.000 1.173 281 Y CB 0.926 39.333 38.460 -0.088 0.000 1.361 281 Y HN 0.242 nan 8.280 nan 0.000 0.545 282 S N 0.631 116.392 115.700 0.101 0.000 2.667 282 S HA 0.635 5.106 4.470 0.000 0.000 0.292 282 S C -1.700 173.029 174.600 0.214 0.000 1.126 282 S CA -0.925 57.322 58.200 0.078 0.000 0.881 282 S CB 2.074 65.329 63.200 0.091 0.000 1.132 282 S HN 0.840 nan 8.310 nan 0.000 0.492 283 L N 2.039 123.458 121.223 0.326 0.000 2.342 283 L HA 0.621 4.961 4.340 0.000 0.000 0.276 283 L C -1.382 175.695 176.870 0.345 0.000 0.997 283 L CA -0.908 54.187 54.840 0.424 0.000 0.838 283 L CB 0.957 43.446 42.059 0.717 0.000 1.224 283 L HN 0.643 nan 8.230 nan 0.000 0.416 284 L N 5.663 127.045 121.223 0.264 0.000 2.360 284 L HA 0.469 4.810 4.340 0.000 0.000 0.276 284 L C -0.863 176.168 176.870 0.268 0.000 1.121 284 L CA 0.348 55.319 54.840 0.218 0.000 0.845 284 L CB 1.233 43.351 42.059 0.098 0.000 1.143 284 L HN 0.724 nan 8.230 nan 0.000 0.452 285 L N 4.919 126.328 121.223 0.309 0.000 2.386 285 L HA 0.953 5.293 4.340 0.000 0.000 0.271 285 L C -0.382 176.705 176.870 0.361 0.000 0.993 285 L CA -0.025 55.026 54.840 0.351 0.000 0.819 285 L CB 1.968 44.233 42.059 0.343 0.000 1.294 285 L HN 0.647 nan 8.230 nan 0.000 0.414 286 G N 5.098 114.183 108.800 0.475 0.000 2.566 286 G HA2 0.702 4.662 3.960 0.000 0.000 0.311 286 G HA3 0.702 4.662 3.960 0.000 0.000 0.311 286 G C -1.486 173.470 174.900 0.094 0.000 1.322 286 G CA -0.514 44.777 45.100 0.318 0.000 0.969 286 G HN 0.597 nan 8.290 nan 0.000 0.490 287 I N 1.350 121.856 120.570 -0.108 0.000 2.509 287 I HA 0.372 4.542 4.170 0.000 0.000 0.293 287 I C -0.642 175.409 176.117 -0.108 0.000 1.020 287 I CA -0.929 60.205 61.300 -0.277 0.000 1.088 287 I CB 2.582 40.377 38.000 -0.342 0.000 1.267 287 I HN 0.588 nan 8.210 nan 0.000 0.430 288 H N 6.451 125.387 119.070 -0.222 0.000 2.860 288 H HA 0.208 4.764 4.556 0.000 0.000 0.312 288 H C -1.288 174.036 175.328 -0.007 0.000 0.995 288 H CA -0.712 55.246 56.048 -0.151 0.000 1.311 288 H CB 1.344 31.014 29.762 -0.152 0.000 1.478 288 H HN 0.738 nan 8.280 nan 0.000 0.508 289 D N 5.385 125.731 120.400 -0.090 0.000 2.400 289 D HA 0.045 4.685 4.640 0.000 0.000 0.238 289 D C 0.126 176.110 176.300 -0.526 0.000 1.157 289 D CA 0.027 53.884 54.000 -0.238 0.000 0.889 289 D CB 1.184 41.926 40.800 -0.097 0.000 1.199 289 D HN 0.536 nan 8.370 nan 0.000 0.436 367 V N 1.649 121.354 119.914 -0.348 0.000 2.667 367 V HA 0.502 4.622 4.120 0.000 0.000 0.308 367 V C -1.051 174.470 176.094 -0.954 0.000 1.048 367 V CA -0.775 61.258 62.300 -0.444 0.000 0.928 367 V CB 0.987 32.681 31.823 -0.214 0.000 1.004 367 V HN 0.558 nan 8.190 nan 0.000 0.444 368 Y N 2.918 122.742 120.300 -0.793 0.000 2.335 368 Y HA 0.704 5.254 4.550 0.000 0.000 0.338 368 Y C -0.553 174.835 175.900 -0.854 0.000 0.977 368 Y CA -0.652 57.048 58.100 -0.668 0.000 1.114 368 Y CB 1.678 39.928 38.460 -0.350 0.000 1.182 368 Y HN 0.556 nan 8.280 nan 0.000 0.463 369 F N 3.918 123.995 119.950 0.212 0.000 2.646 369 F HA 0.569 5.096 4.527 0.000 0.000 0.364 369 F C -0.650 175.321 175.800 0.285 0.000 1.137 369 F CA -1.013 57.149 58.000 0.271 0.000 1.085 369 F CB 0.584 39.851 39.000 0.446 0.000 1.331 369 F HN 0.224 nan 8.300 nan 0.000 0.472 370 M N 1.723 121.519 119.600 0.326 0.000 2.602 370 M HA 1.011 5.491 4.480 0.000 0.000 0.312 370 M C -0.083 176.420 176.300 0.337 0.000 1.181 370 M CA -0.875 54.620 55.300 0.326 0.000 0.910 370 M CB 2.593 35.375 32.600 0.303 0.000 1.723 370 M HN 0.609 nan 8.290 nan 0.000 0.459 371 G N 1.204 110.191 108.800 0.313 0.000 2.556 371 G HA2 0.496 4.456 3.960 0.000 0.000 0.294 371 G HA3 0.496 4.456 3.960 0.000 0.000 0.294 371 G C -1.599 173.446 174.900 0.242 0.000 1.516 371 G CA -1.191 44.065 45.100 0.260 0.000 0.824 371 G HN 0.760 nan 8.290 nan 0.000 0.535 372 L N 1.938 123.295 121.223 0.224 0.000 2.456 372 L HA 0.355 4.695 4.340 0.000 0.000 0.272 372 L C 1.383 178.330 176.870 0.128 0.000 1.189 372 L CA -0.482 54.474 54.840 0.193 0.000 0.846 372 L CB 0.820 42.945 42.059 0.110 0.000 1.111 372 L HN 0.633 nan 8.230 nan 0.000 0.475 373 I N -0.057 120.597 120.570 0.140 0.000 5.010 373 I HA 0.145 4.315 4.170 0.000 0.000 0.329 373 I C 0.368 176.558 176.117 0.122 0.000 1.229 373 I CA 0.527 61.899 61.300 0.121 0.000 1.399 373 I CB 0.654 38.728 38.000 0.123 0.000 1.459 373 I HN 0.549 nan 8.210 nan 0.000 0.500 374 D N 2.446 122.926 120.400 0.133 0.000 2.896 374 D HA 0.337 4.978 4.640 0.000 0.000 0.240 374 D C 1.361 177.728 176.300 0.110 0.000 1.193 374 D CA 0.063 54.127 54.000 0.108 0.000 0.983 374 D CB -0.282 40.574 40.800 0.093 0.000 1.074 374 D HN 0.424 nan 8.370 nan 0.000 0.496 375 I N 0.090 120.705 120.570 0.076 0.000 3.427 375 I HA 0.001 4.171 4.170 0.000 0.000 0.288 375 I C 1.492 177.611 176.117 0.003 0.000 1.249 375 I CA 0.089 61.402 61.300 0.022 0.000 1.421 375 I CB 0.258 38.263 38.000 0.008 0.000 1.086 375 I HN 0.125 nan 8.210 nan 0.000 0.448 376 L N 0.207 121.436 121.223 0.011 0.000 2.540 376 L HA 0.324 4.664 4.340 0.000 0.000 0.215 376 L C 0.162 177.014 176.870 -0.031 0.000 1.204 376 L CA 0.455 55.279 54.840 -0.026 0.000 0.841 376 L CB 0.679 42.720 42.059 -0.031 0.000 1.420 376 L HN 0.183 nan 8.230 nan 0.000 0.519 405 P HA -0.180 nan 4.420 nan 0.000 0.214 405 P C 1.548 178.948 177.300 0.167 0.000 1.163 405 P CA 1.272 64.494 63.100 0.203 0.000 0.889 405 P CB 0.589 32.363 31.700 0.123 0.000 0.790 406 E N -0.198 120.076 120.200 0.123 0.000 2.171 406 E HA -0.231 4.119 4.350 0.000 0.000 0.197 406 E C 1.967 178.618 176.600 0.085 0.000 0.997 406 E CA 1.297 57.748 56.400 0.085 0.000 0.810 406 E CB -0.280 29.466 29.700 0.077 0.000 0.738 406 E HN 0.474 nan 8.360 nan 0.000 0.467 407 Q N -0.895 118.980 119.800 0.125 0.000 1.990 407 Q HA -0.181 4.159 4.340 0.000 0.000 0.200 407 Q C 2.194 178.257 176.000 0.106 0.000 0.980 407 Q CA 1.705 57.568 55.803 0.099 0.000 0.832 407 Q CB -0.517 28.272 28.738 0.085 0.000 0.897 407 Q HN 0.410 nan 8.270 nan 0.000 0.427 408 Y N 0.979 121.295 120.300 0.026 0.000 2.395 408 Y HA 0.102 4.652 4.550 0.000 0.000 0.293 408 Y C 2.129 178.040 175.900 0.019 0.000 1.123 408 Y CA 0.606 58.702 58.100 -0.006 0.000 1.227 408 Y CB -0.414 38.012 38.460 -0.057 0.000 1.012 408 Y HN 0.066 nan 8.280 nan 0.000 0.552 409 A N 1.392 123.989 122.820 -0.371 0.000 1.903 409 A HA -0.296 4.024 4.320 0.000 0.000 0.219 409 A C 2.283 179.794 177.584 -0.122 0.000 1.191 409 A CA 2.200 54.066 52.037 -0.285 0.000 0.638 409 A CB -0.874 18.105 19.000 -0.035 0.000 0.823 409 A HN 0.519 nan 8.150 nan 0.000 0.451 410 K N -1.006 119.366 120.400 -0.046 0.000 2.442 410 K HA -0.069 4.251 4.320 0.000 0.000 0.199 410 K C 1.706 178.313 176.600 0.012 0.000 1.044 410 K CA 0.958 57.245 56.287 0.000 0.000 0.941 410 K CB -0.085 32.427 32.500 0.020 0.000 0.759 410 K HN 0.428 nan 8.250 nan 0.000 0.472 411 R N -1.397 119.091 120.500 -0.020 0.000 2.362 411 R HA 0.046 4.386 4.340 0.000 0.000 0.227 411 R C 1.210 177.569 176.300 0.099 0.000 0.905 411 R CA -0.137 55.999 56.100 0.060 0.000 1.067 411 R CB 0.249 30.609 30.300 0.099 0.000 1.078 411 R HN 0.090 nan 8.270 nan 0.000 0.516 412 F N 0.789 120.627 119.950 -0.186 0.000 2.304 412 F HA 0.092 4.619 4.527 0.000 0.000 0.267 412 F C 1.599 177.431 175.800 0.054 0.000 1.062 412 F CA 0.716 58.633 58.000 -0.137 0.000 1.112 412 F CB -0.647 38.147 39.000 -0.343 0.000 1.118 412 F HN -0.242 nan 8.300 nan 0.000 0.575 413 L N 0.840 121.915 121.223 -0.246 0.000 2.034 413 L HA -0.297 4.043 4.340 0.000 0.000 0.217 413 L C 2.411 179.182 176.870 -0.165 0.000 1.077 413 L CA 2.175 56.833 54.840 -0.303 0.000 0.769 413 L CB -1.171 40.829 42.059 -0.099 0.000 0.890 413 L HN 0.350 nan 8.230 nan 0.000 0.435 414 D N -0.234 120.135 120.400 -0.053 0.000 2.117 414 D HA -0.259 4.381 4.640 0.000 0.000 0.197 414 D C 2.180 178.480 176.300 -0.001 0.000 0.987 414 D CA 1.228 55.216 54.000 -0.021 0.000 0.829 414 D CB -0.050 40.759 40.800 0.014 0.000 0.961 414 D HN 0.278 nan 8.370 nan 0.000 0.460 415 F N 1.012 120.910 119.950 -0.086 0.000 2.120 415 F HA -0.138 4.389 4.527 0.000 0.000 0.300 415 F C 2.124 177.874 175.800 -0.083 0.000 1.095 415 F CA 1.463 59.431 58.000 -0.054 0.000 1.249 415 F CB -0.025 38.977 39.000 0.003 0.000 0.995 415 F HN -0.028 nan 8.300 nan 0.000 0.480 416 I N -1.350 119.213 120.570 -0.012 0.000 4.018 416 I HA 0.025 4.195 4.170 0.000 0.000 0.337 416 I C 1.049 177.107 176.117 -0.099 0.000 1.327 416 I CA 0.007 61.272 61.300 -0.058 0.000 1.100 416 I CB -0.164 37.786 38.000 -0.084 0.000 1.025 416 I HN 0.008 nan 8.210 nan 0.000 0.396 417 T N 0.000 114.481 114.554 -0.122 0.000 3.816 417 T HA 0.000 4.350 4.350 0.000 0.000 0.228 417 T CA 0.000 62.038 62.100 -0.104 0.000 1.349 417 T CB 0.000 68.811 68.868 -0.095 0.000 0.612 417 T HN 0.000 nan 8.240 nan 0.000 0.658