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 1uvs_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRXR YRNIEKISML EKIYIHPRYN WRNLDRDIAL MKLXKPVAFS DATA SEQUENCE DYIHPVCLPD RXTLLQAGYK GRVTGWGNLK ETXXXXPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVI 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.145 176.117 0.046 0.000 1.063 16 I CA 0.000 61.329 61.300 0.048 0.000 1.566 16 I CB 0.000 38.018 38.000 0.029 0.000 1.214 17 V N 5.737 125.685 119.914 0.056 0.000 2.509 17 V HA 0.159 nan 4.120 nan 0.000 0.284 17 V C 0.161 176.286 176.094 0.053 0.000 1.047 17 V CA -0.515 61.814 62.300 0.049 0.000 0.952 17 V CB 0.056 31.909 31.823 0.049 0.000 0.988 17 V HN 0.741 8.971 8.190 0.067 0.000 0.469 18 E N 0.716 120.938 120.200 0.038 0.000 2.722 18 E HA -0.414 nan 4.350 nan 0.000 0.265 18 E C -0.314 176.308 176.600 0.037 0.000 1.081 18 E CA 0.924 57.343 56.400 0.033 0.000 0.781 18 E CB -2.276 27.444 29.700 0.033 0.000 1.372 18 E HN 0.898 9.277 8.360 0.031 0.000 0.423 19 G N -3.112 105.707 108.800 0.031 0.000 2.531 19 G HA2 0.275 nan 3.960 nan 0.000 0.281 19 G HA3 0.275 nan 3.960 nan 0.000 0.281 19 G C -1.486 173.419 174.900 0.008 0.000 1.382 19 G CA -0.642 44.471 45.100 0.022 0.000 1.045 19 G HN -0.517 7.762 8.290 0.029 0.028 0.533 20 S N -3.071 112.625 115.700 -0.006 0.000 2.638 20 S HA 0.214 nan 4.470 nan 0.000 0.274 20 S C -2.051 172.534 174.600 -0.024 0.000 1.157 20 S CA -0.926 57.269 58.200 -0.008 0.000 0.826 20 S CB 1.440 64.639 63.200 -0.001 0.000 1.139 20 S HN 0.094 8.395 8.310 -0.016 0.000 0.474 21 D N 1.920 122.314 120.400 -0.010 0.000 2.425 21 D HA -0.029 nan 4.640 nan 0.000 0.247 21 D C -0.833 175.468 176.300 0.001 0.000 1.147 21 D CA 0.916 54.914 54.000 -0.003 0.000 0.879 21 D CB -0.146 40.674 40.800 0.034 0.000 1.179 21 D HN 0.008 8.378 8.370 0.000 0.000 0.456 22 A N 5.977 128.791 122.820 -0.010 0.000 2.388 22 A HA 0.030 nan 4.320 nan 0.000 0.257 22 A C -0.569 177.057 177.584 0.069 0.000 1.095 22 A CA -0.423 51.602 52.037 -0.020 0.000 0.791 22 A CB 1.183 20.124 19.000 -0.098 0.000 1.029 22 A HN 0.104 8.226 8.150 -0.048 0.000 0.489 23 E N 1.820 122.007 120.200 -0.022 0.000 2.374 23 E HA 0.008 nan 4.350 nan 0.000 0.260 23 E C -0.113 176.415 176.600 -0.121 0.000 1.101 23 E CA -1.479 54.886 56.400 -0.058 0.000 0.907 23 E CB 1.166 30.825 29.700 -0.068 0.000 1.014 23 E HN 0.023 8.346 8.360 -0.061 0.000 0.427 24 I N 0.413 120.860 120.570 -0.205 0.000 2.664 24 I HA -0.356 nan 4.170 nan 0.000 0.284 24 I C 1.019 177.093 176.117 -0.071 0.000 1.154 24 I CA 2.012 63.191 61.300 -0.203 0.000 1.402 24 I CB -0.912 36.984 38.000 -0.174 0.000 1.395 24 I HN 0.255 8.351 8.210 -0.190 0.000 0.545 25 G N 7.348 116.132 108.800 -0.028 0.000 2.137 25 G HA2 -0.379 nan 3.960 nan 0.000 0.237 25 G HA3 -0.379 nan 3.960 nan 0.000 0.237 25 G C -0.405 174.345 174.900 -0.250 0.000 1.002 25 G CA 0.136 45.177 45.100 -0.099 0.000 0.702 25 G HN 0.360 8.648 8.290 -0.003 0.000 0.515 26 M N -0.903 118.538 119.600 -0.265 0.000 2.254 26 M HA -0.123 nan 4.480 nan 0.000 0.265 26 M C -1.187 174.723 176.300 -0.649 0.000 1.066 26 M CA 2.569 57.651 55.300 -0.362 0.000 1.123 26 M CB 0.818 33.260 32.600 -0.264 0.000 1.388 26 M HN -0.594 7.546 8.290 -0.192 0.035 0.425 27 S N -3.079 112.198 115.700 -0.705 0.000 2.279 27 S HA 0.424 nan 4.470 nan 0.000 0.176 27 S C -1.881 172.120 174.600 -0.997 0.000 1.554 27 S CA -2.153 55.320 58.200 -1.212 0.000 1.242 27 S CB 0.490 63.183 63.200 -0.846 0.000 1.163 27 S HN -0.191 7.832 8.310 -0.478 0.000 0.449 28 P HA -0.008 nan 4.420 nan 0.000 0.223 28 P C 0.252 177.447 177.300 -0.176 0.000 1.151 28 P CA 1.549 64.423 63.100 -0.377 0.000 0.787 28 P CB -0.042 31.527 31.700 -0.219 0.000 0.788 29 W N -5.973 115.320 121.300 -0.012 0.000 3.139 29 W HA 0.129 nan 4.660 nan 0.000 0.260 29 W C -0.905 175.641 176.519 0.045 0.000 1.312 29 W CA -2.366 54.985 57.345 0.011 0.000 1.606 29 W CB -1.358 28.095 29.460 -0.011 0.000 1.118 29 W HN -0.336 7.046 8.180 -1.257 0.044 0.675 30 Q N 2.279 122.044 119.800 -0.057 0.000 2.255 30 Q HA 0.032 nan 4.340 nan 0.000 0.280 30 Q C -1.463 174.650 176.000 0.188 0.000 1.068 30 Q CA 0.889 56.725 55.803 0.055 0.000 0.911 30 Q CB -0.529 28.139 28.738 -0.117 0.000 1.157 30 Q HN -0.598 7.270 8.270 -0.366 0.182 0.380 31 V N 6.594 126.653 119.914 0.241 0.000 2.735 31 V HA 0.707 nan 4.120 nan 0.000 0.310 31 V C -1.689 174.569 176.094 0.273 0.000 1.061 31 V CA -1.947 60.503 62.300 0.250 0.000 0.913 31 V CB 3.297 35.246 31.823 0.211 0.000 1.005 31 V HN 0.741 8.985 8.190 0.233 0.086 0.428 32 M N 1.571 121.316 119.600 0.241 0.000 2.311 32 M HA 0.792 nan 4.480 nan 0.000 0.325 32 M C -1.899 174.421 176.300 0.033 0.000 1.061 32 M CA -1.188 54.186 55.300 0.122 0.000 0.957 32 M CB 2.633 35.213 32.600 -0.034 0.000 1.646 32 M HN 0.192 8.620 8.290 0.231 0.000 0.434 33 L N 2.044 123.234 121.223 -0.055 0.000 2.276 33 L HA 0.626 nan 4.340 nan 0.000 0.286 33 L C -2.043 174.719 176.870 -0.181 0.000 1.061 33 L CA -0.713 54.111 54.840 -0.026 0.000 0.807 33 L CB 1.743 43.804 42.059 0.004 0.000 1.177 33 L HN 0.495 8.583 8.230 -0.059 0.107 0.429 34 F N 3.947 123.906 119.950 0.016 0.000 2.579 34 F HA 0.811 nan 4.527 nan 0.000 0.324 34 F C -1.685 174.116 175.800 0.002 0.000 1.058 34 F CA -1.155 56.845 58.000 -0.000 0.000 0.944 34 F CB 4.126 43.117 39.000 -0.016 0.000 1.245 34 F HN 0.839 9.286 8.300 0.245 0.000 0.477 35 R N -0.083 120.557 120.500 0.233 0.000 2.745 35 R HA 0.597 nan 4.340 nan 0.000 0.214 35 R C -0.115 176.250 176.300 0.108 0.000 1.456 35 R CA -1.570 54.605 56.100 0.124 0.000 0.974 35 R CB 2.459 32.809 30.300 0.083 0.000 2.210 35 R HN 0.454 8.900 8.270 0.292 0.000 0.520 36 S N 1.348 117.059 115.700 0.018 0.000 2.488 36 S HA 0.069 nan 4.470 nan 0.000 0.278 36 S C -1.712 172.897 174.600 0.016 0.000 1.259 36 S CA -0.517 57.690 58.200 0.012 0.000 1.061 36 S CB -0.480 62.720 63.200 0.000 0.000 0.910 36 S HN -0.335 7.987 8.310 0.020 0.000 0.491 37 P HA 0.063 nan 4.420 nan 0.000 0.276 37 P C -1.916 175.410 177.300 0.042 0.000 1.235 37 P CA -0.359 62.754 63.100 0.022 0.000 0.772 37 P CB 0.896 32.609 31.700 0.021 0.000 0.871 38 Q N 3.322 123.144 119.800 0.035 0.000 2.282 38 Q HA -0.168 nan 4.340 nan 0.000 0.276 38 Q C -1.033 175.049 176.000 0.135 0.000 1.198 38 Q CA 0.493 56.333 55.803 0.062 0.000 0.943 38 Q CB -0.382 28.347 28.738 -0.016 0.000 1.275 38 Q HN 0.300 8.578 8.270 0.014 0.000 0.424 39 E N 3.319 123.649 120.200 0.216 0.000 2.356 39 E HA 0.209 nan 4.350 nan 0.000 0.275 39 E C -2.131 174.563 176.600 0.158 0.000 0.904 39 E CA -2.520 53.999 56.400 0.199 0.000 0.757 39 E CB 3.047 32.799 29.700 0.087 0.000 1.232 39 E HN -0.345 8.142 8.360 0.212 0.000 0.442 40 L N 2.930 124.118 121.223 -0.058 0.000 2.418 40 L HA 0.003 nan 4.340 nan 0.000 0.274 40 L C -0.812 175.924 176.870 -0.224 0.000 1.135 40 L CA 0.589 55.119 54.840 -0.516 0.000 0.870 40 L CB 0.127 41.865 42.059 -0.535 0.000 1.154 40 L HN 0.471 8.726 8.230 0.041 0.000 0.462 41 L N 5.577 126.676 121.223 -0.208 0.000 2.347 41 L HA 0.256 nan 4.340 nan 0.000 0.196 41 L C -0.125 176.724 176.870 -0.036 0.000 1.072 41 L CA 1.702 56.500 54.840 -0.070 0.000 0.817 41 L CB 0.882 42.924 42.059 -0.028 0.000 1.029 41 L HN 0.735 8.775 8.230 -0.318 0.000 0.478 42 c N -5.170 113.398 118.600 -0.054 0.000 3.292 42 c HA 0.506 nan 4.570 nan 0.000 0.369 42 c C -1.473 172.637 174.090 0.034 0.000 1.664 42 c CA -0.985 55.351 56.329 0.013 0.000 1.204 42 c CB 4.173 46.695 42.510 0.019 0.000 1.978 42 c HN -0.750 7.414 8.230 -0.111 0.000 0.435 43 G N -1.700 107.156 108.800 0.094 0.000 2.597 43 G HA2 0.860 nan 3.960 nan 0.000 0.317 43 G HA3 0.860 nan 3.960 nan 0.000 0.317 43 G C -3.034 171.947 174.900 0.135 0.000 1.230 43 G CA -1.533 43.655 45.100 0.148 0.000 0.996 43 G HN 0.649 8.995 8.290 0.092 0.000 0.490 44 A N -2.867 120.055 122.820 0.169 0.000 2.540 44 A HA 0.829 nan 4.320 nan 0.000 0.291 44 A C -2.759 174.952 177.584 0.212 0.000 1.083 44 A CA 0.002 52.143 52.037 0.172 0.000 0.650 44 A CB 2.872 21.965 19.000 0.156 0.000 1.292 44 A HN 0.234 8.501 8.150 0.195 0.000 0.435 45 S N -2.844 112.988 115.700 0.220 0.000 2.542 45 S HA 0.821 nan 4.470 nan 0.000 0.293 45 S C -1.406 173.339 174.600 0.242 0.000 1.089 45 S CA -1.957 56.401 58.200 0.264 0.000 0.961 45 S CB 2.820 66.157 63.200 0.229 0.000 1.062 45 S HN 0.441 8.871 8.310 0.200 0.000 0.483 46 L N 3.672 125.061 121.223 0.277 0.000 2.268 46 L HA 0.461 nan 4.340 nan 0.000 0.289 46 L C -0.674 176.309 176.870 0.189 0.000 1.064 46 L CA -0.692 54.294 54.840 0.243 0.000 0.824 46 L CB 0.819 43.027 42.059 0.249 0.000 1.202 46 L HN 0.602 8.935 8.230 0.363 0.115 0.433 47 I N 0.708 121.385 120.570 0.177 0.000 3.603 47 I HA 0.157 nan 4.170 nan 0.000 0.297 47 I C -0.696 175.495 176.117 0.125 0.000 1.269 47 I CA 0.485 61.849 61.300 0.107 0.000 1.361 47 I CB 0.318 38.378 38.000 0.099 0.000 1.063 47 I HN -0.215 8.129 8.210 0.223 0.000 0.448 48 S N -1.503 114.332 115.700 0.225 0.000 2.661 48 S HA 0.186 nan 4.470 nan 0.000 0.268 48 S C -0.611 174.220 174.600 0.385 0.000 1.162 48 S CA -0.838 57.537 58.200 0.291 0.000 0.817 48 S CB 1.823 65.197 63.200 0.289 0.000 1.141 48 S HN -0.822 7.606 8.310 0.260 0.038 0.477 49 D N -2.925 117.707 120.400 0.387 0.000 2.378 49 D HA -0.191 nan 4.640 nan 0.000 0.222 49 D C 0.067 176.432 176.300 0.107 0.000 0.980 49 D CA 2.534 56.653 54.000 0.198 0.000 0.907 49 D CB -0.357 40.316 40.800 -0.213 0.000 0.899 49 D HN 0.421 9.007 8.370 0.360 0.000 0.527 50 R N -3.019 117.569 120.500 0.147 0.000 2.526 50 R HA 0.231 nan 4.340 nan 0.000 0.346 50 R C -2.179 173.999 176.300 -0.204 0.000 0.926 50 R CA 0.065 56.140 56.100 -0.042 0.000 1.147 50 R CB 2.577 32.813 30.300 -0.107 0.000 1.629 50 R HN -0.775 7.582 8.270 0.272 0.076 0.516 51 W N -2.446 118.910 121.300 0.094 0.000 2.785 51 W HA 0.470 nan 4.660 nan 0.000 0.333 51 W C -1.692 174.893 176.519 0.111 0.000 1.062 51 W CA -0.780 56.622 57.345 0.094 0.000 1.233 51 W CB 3.154 32.656 29.460 0.070 0.000 1.413 51 W HN -0.643 7.755 8.180 0.364 0.000 0.489 52 V N 2.797 122.915 119.914 0.340 0.000 2.604 52 V HA 0.744 nan 4.120 nan 0.000 0.305 52 V C -2.158 174.101 176.094 0.275 0.000 1.043 52 V CA -1.571 60.886 62.300 0.261 0.000 0.888 52 V CB 2.695 34.632 31.823 0.190 0.000 0.995 52 V HN 0.896 9.288 8.190 0.336 0.000 0.429 53 L N 7.505 128.869 121.223 0.236 0.000 2.307 53 L HA 0.848 nan 4.340 nan 0.000 0.284 53 L C -2.187 174.793 176.870 0.184 0.000 1.023 53 L CA -1.214 53.760 54.840 0.223 0.000 0.810 53 L CB 2.877 45.057 42.059 0.202 0.000 1.231 53 L HN 0.536 8.899 8.230 0.221 0.000 0.423 54 T N 6.869 121.521 114.554 0.162 0.000 2.754 54 T HA 0.544 nan 4.350 nan 0.000 0.296 54 T C -2.527 172.197 174.700 0.040 0.000 1.205 54 T CA -1.790 60.370 62.100 0.099 0.000 1.009 54 T CB 3.737 72.649 68.868 0.073 0.000 1.368 54 T HN 0.322 8.675 8.240 0.188 0.000 0.509 55 A N -0.050 122.733 122.820 -0.062 0.000 2.354 55 A HA 0.439 nan 4.320 nan 0.000 0.269 55 A C 0.587 177.988 177.584 -0.304 0.000 1.109 55 A CA -1.042 50.875 52.037 -0.200 0.000 0.800 55 A CB 0.960 19.726 19.000 -0.391 0.000 1.045 55 A HN 0.422 8.535 8.150 -0.061 0.000 0.489 56 A N 4.860 127.480 122.820 -0.334 0.000 1.883 56 A HA -0.288 nan 4.320 nan 0.000 0.217 56 A C 1.406 178.777 177.584 -0.355 0.000 1.186 56 A CA 3.187 54.933 52.037 -0.485 0.000 0.624 56 A CB -0.677 17.651 19.000 -1.121 0.000 0.822 56 A HN 0.761 8.706 8.150 -0.262 0.048 0.444 57 H N -5.298 113.715 119.070 -0.095 0.000 2.560 57 H HA -0.211 nan 4.556 nan 0.000 0.283 57 H C 1.711 177.074 175.328 0.058 0.000 1.028 57 H CA 2.159 58.268 56.048 0.102 0.000 1.221 57 H CB -1.190 28.691 29.762 0.199 0.000 1.363 57 H HN -0.248 8.127 8.280 -0.254 -0.248 0.594 58 c N -1.988 116.503 118.600 -0.182 0.000 2.464 58 c HA -0.115 nan 4.570 nan 0.000 0.278 58 c C 0.179 174.267 174.090 -0.003 0.000 1.375 58 c CA 2.071 58.366 56.329 -0.057 0.000 1.761 58 c CB -0.713 41.729 42.510 -0.113 0.000 1.944 58 c HN -0.517 7.301 8.230 -0.391 0.177 0.509 59 L N -2.691 118.522 121.223 -0.017 0.000 2.298 59 L HA 0.444 nan 4.340 nan 0.000 0.268 59 L C 0.198 177.077 176.870 0.016 0.000 1.010 59 L CA -0.643 54.199 54.840 0.003 0.000 0.812 59 L CB 1.972 44.031 42.059 0.000 0.000 1.331 59 L HN -0.307 7.750 8.230 -0.053 0.141 0.450 60 T N -3.451 111.099 114.554 -0.006 0.000 2.938 60 T HA 0.425 nan 4.350 nan 0.000 0.285 60 T C 0.775 175.464 174.700 -0.019 0.000 1.028 60 T CA -2.031 60.059 62.100 -0.017 0.000 1.005 60 T CB 1.910 70.766 68.868 -0.020 0.000 1.157 60 T HN 0.367 8.801 8.240 -0.004 -0.196 0.550 61 E N -0.070 120.108 120.200 -0.036 0.000 2.233 61 E HA -0.403 nan 4.350 nan 0.000 0.199 61 E C 0.859 177.445 176.600 -0.023 0.000 1.004 61 E CA 3.320 59.698 56.400 -0.037 0.000 0.819 61 E CB -0.546 29.115 29.700 -0.066 0.000 0.738 61 E HN 0.584 8.913 8.360 -0.052 0.000 0.478 62 N N -2.416 116.272 118.700 -0.020 0.000 2.322 62 N HA -0.014 nan 4.740 nan 0.000 0.194 62 N C -0.048 175.459 175.510 -0.005 0.000 1.126 62 N CA 1.022 54.064 53.050 -0.014 0.000 0.845 62 N CB 0.189 38.666 38.487 -0.016 0.000 0.976 62 N HN -0.471 7.858 8.380 -0.023 0.037 0.475 63 D N -1.604 118.796 120.400 0.000 0.000 2.469 63 D HA 0.233 nan 4.640 nan 0.000 0.213 63 D C -1.640 174.673 176.300 0.022 0.000 1.135 63 D CA 0.850 54.856 54.000 0.008 0.000 0.834 63 D CB 1.458 42.262 40.800 0.007 0.000 1.009 63 D HN 0.218 8.408 8.370 -0.002 0.178 0.507 64 L N -3.363 117.875 121.223 0.025 0.000 2.230 64 L HA 0.848 nan 4.340 nan 0.000 0.255 64 L C -1.935 174.965 176.870 0.050 0.000 1.039 64 L CA -1.301 53.568 54.840 0.048 0.000 0.846 64 L CB 3.588 45.674 42.059 0.044 0.000 1.419 64 L HN -0.954 7.233 8.230 0.014 0.051 0.435 65 L N -7.155 114.119 121.223 0.085 0.000 2.653 65 L HA 0.747 nan 4.340 nan 0.000 0.257 65 L C -2.341 174.614 176.870 0.142 0.000 0.969 65 L CA -0.490 54.399 54.840 0.082 0.000 0.869 65 L CB 3.407 45.498 42.059 0.052 0.000 1.439 65 L HN 0.286 8.588 8.230 0.119 0.000 0.414 66 V N -6.084 113.903 119.914 0.122 0.000 2.919 66 V HA 0.934 nan 4.120 nan 0.000 0.316 66 V C -2.099 174.094 176.094 0.164 0.000 1.077 66 V CA -3.187 59.211 62.300 0.164 0.000 0.977 66 V CB 3.208 35.108 31.823 0.129 0.000 1.039 66 V HN 0.679 8.919 8.190 0.084 0.000 0.441 67 R N 0.892 121.518 120.500 0.209 0.000 2.502 67 R HA 0.737 nan 4.340 nan 0.000 0.298 67 R C -1.371 175.030 176.300 0.168 0.000 1.018 67 R CA -0.832 55.369 56.100 0.168 0.000 0.899 67 R CB 3.259 33.674 30.300 0.191 0.000 1.181 67 R HN -0.139 8.275 8.270 0.240 0.000 0.444 68 I N 3.473 124.128 120.570 0.143 0.000 2.607 68 I HA 0.553 nan 4.170 nan 0.000 0.305 68 I C -0.499 175.701 176.117 0.139 0.000 0.995 68 I CA -1.601 59.795 61.300 0.159 0.000 1.148 68 I CB 1.990 40.088 38.000 0.165 0.000 1.323 68 I HN 0.877 9.159 8.210 0.121 0.000 0.461 69 G N 2.410 111.303 108.800 0.156 0.000 2.256 69 G HA2 -0.474 nan 3.960 nan 0.000 0.272 69 G HA3 -0.474 nan 3.960 nan 0.000 0.272 69 G C -1.346 173.615 174.900 0.101 0.000 1.076 69 G CA 0.351 45.533 45.100 0.136 0.000 0.882 69 G HN 0.250 8.642 8.290 0.170 0.000 0.497 70 K N -1.580 118.934 120.400 0.190 0.000 2.207 70 K HA 0.205 nan 4.320 nan 0.000 0.255 70 K C -0.926 175.925 176.600 0.418 0.000 0.941 70 K CA -1.057 55.348 56.287 0.197 0.000 0.825 70 K CB 2.056 34.603 32.500 0.079 0.000 1.119 70 K HN -0.425 7.985 8.250 0.266 0.000 0.430 71 H N 3.062 122.258 119.070 0.211 0.000 2.481 71 H HA 0.069 nan 4.556 nan 0.000 0.291 71 H C -1.149 174.400 175.328 0.369 0.000 1.009 71 H CA 0.544 56.741 56.048 0.249 0.000 1.282 71 H CB 1.950 31.752 29.762 0.068 0.000 1.457 71 H HN 0.376 8.795 8.280 0.232 0.000 0.525 72 S N -2.130 113.636 115.700 0.110 0.000 2.568 72 S HA 0.583 nan 4.470 nan 0.000 0.302 72 S C -1.300 173.252 174.600 -0.081 0.000 1.082 72 S CA -1.264 56.944 58.200 0.013 0.000 1.009 72 S CB 2.310 65.519 63.200 0.015 0.000 1.069 72 S HN -0.326 8.073 8.310 0.148 0.000 0.500 76 Y N 1.950 122.223 120.300 -0.046 0.000 2.697 76 Y HA 0.488 nan 4.550 nan 0.000 0.471 76 Y C -0.274 175.598 175.900 -0.046 0.000 1.418 76 Y CA -0.011 58.057 58.100 -0.054 0.000 2.076 76 Y CB 0.876 39.302 38.460 -0.056 0.000 1.805 76 Y HN -0.101 8.288 8.280 0.181 0.000 0.660 77 R N -0.346 119.779 120.500 -0.625 0.000 2.561 77 R HA 0.286 nan 4.340 nan 0.000 0.266 77 R C -1.011 175.127 176.300 -0.270 0.000 1.091 77 R CA 0.017 55.824 56.100 -0.488 0.000 0.927 77 R CB 1.466 31.697 30.300 -0.114 0.000 1.240 77 R HN 0.364 8.390 8.270 -0.407 0.000 0.449 78 N N 2.242 120.835 118.700 -0.178 0.000 2.753 78 N HA -0.287 nan 4.740 nan 0.000 0.251 78 N C -1.201 174.252 175.510 -0.095 0.000 1.097 78 N CA 1.940 54.941 53.050 -0.082 0.000 0.786 78 N CB -0.988 37.476 38.487 -0.039 0.000 1.137 78 N HN 0.763 9.047 8.380 -0.161 0.000 0.566 79 I N -3.496 116.965 120.570 -0.181 0.000 3.814 79 I HA 0.028 nan 4.170 nan 0.000 0.264 79 I C -0.974 175.080 176.117 -0.105 0.000 1.145 79 I CA 0.275 61.468 61.300 -0.179 0.000 1.375 79 I CB 2.081 39.823 38.000 -0.431 0.000 1.638 79 I HN -0.601 7.403 8.210 -0.265 0.047 0.432 80 E N 0.536 120.638 120.200 -0.164 0.000 2.392 80 E HA -0.012 nan 4.350 nan 0.000 0.259 80 E C -0.716 175.881 176.600 -0.006 0.000 1.108 80 E CA -0.261 56.097 56.400 -0.070 0.000 0.916 80 E CB 0.827 30.465 29.700 -0.104 0.000 0.989 80 E HN -0.590 7.604 8.360 -0.277 0.000 0.432 81 K N 0.608 121.036 120.400 0.047 0.000 2.468 81 K HA 0.390 nan 4.320 nan 0.000 0.252 81 K C -1.514 175.128 176.600 0.069 0.000 0.932 81 K CA -1.191 55.134 56.287 0.064 0.000 0.794 81 K CB 3.500 36.046 32.500 0.077 0.000 1.241 81 K HN 0.433 8.720 8.250 0.062 0.000 0.428 82 I N 1.095 121.699 120.570 0.057 0.000 2.793 82 I HA 0.681 nan 4.170 nan 0.000 0.313 82 I C -0.462 175.678 176.117 0.038 0.000 0.998 82 I CA -1.094 60.232 61.300 0.043 0.000 1.140 82 I CB 2.117 40.127 38.000 0.018 0.000 1.327 82 I HN 0.207 8.450 8.210 0.055 0.000 0.491 83 S N 2.014 117.735 115.700 0.035 0.000 2.558 83 S HA 0.201 nan 4.470 nan 0.000 0.277 83 S C -2.056 172.553 174.600 0.015 0.000 1.143 83 S CA -0.533 57.680 58.200 0.022 0.000 0.865 83 S CB 1.353 64.570 63.200 0.029 0.000 1.102 83 S HN 0.120 8.455 8.310 0.040 0.000 0.454 84 M N 2.839 122.437 119.600 -0.004 0.000 2.528 84 M HA 0.499 nan 4.480 nan 0.000 0.318 84 M C -1.718 174.566 176.300 -0.027 0.000 1.195 84 M CA -1.057 54.237 55.300 -0.010 0.000 1.000 84 M CB 1.672 34.261 32.600 -0.018 0.000 1.615 84 M HN 0.182 8.465 8.290 -0.010 0.000 0.469 85 L N -0.024 121.180 121.223 -0.030 0.000 2.312 85 L HA 0.186 nan 4.340 nan 0.000 0.281 85 L C -0.213 176.611 176.870 -0.077 0.000 1.070 85 L CA -0.246 54.560 54.840 -0.057 0.000 0.805 85 L CB 0.484 42.518 42.059 -0.042 0.000 1.174 85 L HN 0.267 8.486 8.230 -0.019 0.000 0.434 86 E N 5.627 125.759 120.200 -0.113 0.000 2.140 86 E HA -0.111 nan 4.350 nan 0.000 0.191 86 E C -0.625 175.905 176.600 -0.117 0.000 0.973 86 E CA 1.297 57.633 56.400 -0.107 0.000 0.829 86 E CB 1.310 30.935 29.700 -0.125 0.000 0.781 86 E HN 0.715 8.872 8.360 -0.145 0.116 0.466 87 K N -3.140 117.162 120.400 -0.164 0.000 2.575 87 K HA 0.348 nan 4.320 nan 0.000 0.279 87 K C -2.195 174.223 176.600 -0.303 0.000 0.969 87 K CA -0.800 55.339 56.287 -0.248 0.000 0.868 87 K CB 3.838 36.172 32.500 -0.277 0.000 1.457 87 K HN -0.792 7.352 8.250 -0.177 0.000 0.426 88 I N -2.766 117.558 120.570 -0.409 0.000 2.689 88 I HA 0.927 nan 4.170 nan 0.000 0.299 88 I C -1.369 174.496 176.117 -0.419 0.000 1.059 88 I CA -1.931 59.223 61.300 -0.243 0.000 1.055 88 I CB 3.191 41.144 38.000 -0.079 0.000 1.243 88 I HN -0.186 7.831 8.210 -0.452 -0.079 0.425 89 Y N 2.826 123.272 120.300 0.242 0.000 2.322 89 Y HA 0.248 nan 4.550 nan 0.000 0.324 89 Y C -1.399 174.780 175.900 0.466 0.000 1.027 89 Y CA -1.096 57.206 58.100 0.337 0.000 1.179 89 Y CB 2.419 41.068 38.460 0.315 0.000 1.136 89 Y HN 0.546 9.007 8.280 0.302 0.000 0.449 90 I N 2.949 123.792 120.570 0.454 0.000 2.488 90 I HA 0.224 nan 4.170 nan 0.000 0.299 90 I C -0.920 175.316 176.117 0.198 0.000 0.984 90 I CA -1.927 59.529 61.300 0.261 0.000 1.250 90 I CB 1.478 39.563 38.000 0.143 0.000 1.389 90 I HN 0.210 8.649 8.210 0.382 0.000 0.488 91 H N 7.300 126.179 119.070 -0.319 0.000 3.004 91 H HA 0.005 nan 4.556 nan 0.000 0.316 91 H C -0.332 174.904 175.328 -0.152 0.000 1.014 91 H CA 0.663 56.299 56.048 -0.688 0.000 1.454 91 H CB 1.324 30.545 29.762 -0.902 0.000 1.472 91 H HN -0.330 7.842 8.280 -0.180 0.000 0.571 92 P HA -0.229 nan 4.420 nan 0.000 0.217 92 P C -0.308 176.991 177.300 -0.003 0.000 1.148 92 P CA 2.013 65.031 63.100 -0.136 0.000 0.834 92 P CB 0.180 31.773 31.700 -0.180 0.000 0.783 93 R N -3.381 117.171 120.500 0.087 0.000 2.831 93 R HA 0.265 nan 4.340 nan 0.000 0.337 93 R C -0.781 175.665 176.300 0.243 0.000 1.200 93 R CA -1.324 54.892 56.100 0.193 0.000 1.088 93 R CB -1.020 29.396 30.300 0.193 0.000 1.397 93 R HN -0.605 7.588 8.270 -0.082 0.028 0.581 94 Y N 3.496 123.875 120.300 0.132 0.000 2.637 94 Y HA -0.149 nan 4.550 nan 0.000 0.350 94 Y C -1.731 174.197 175.900 0.047 0.000 1.069 94 Y CA -2.324 55.837 58.100 0.101 0.000 1.397 94 Y CB -0.225 38.331 38.460 0.159 0.000 1.163 94 Y HN -0.437 7.981 8.280 0.353 0.074 0.527 95 N N 10.280 128.868 118.700 -0.186 0.000 2.895 95 N HA 0.022 nan 4.740 nan 0.000 0.277 95 N C -0.027 175.133 175.510 -0.582 0.000 1.185 95 N CA -1.656 51.137 53.050 -0.428 0.000 1.106 95 N CB -1.253 37.087 38.487 -0.245 0.000 1.422 95 N HN 0.355 8.756 8.380 0.035 0.000 0.521 96 W N 1.336 122.118 121.300 -0.863 0.000 2.800 96 W HA -0.058 nan 4.660 nan 0.000 0.249 96 W C -0.431 175.888 176.519 -0.334 0.000 1.294 96 W CA 0.526 57.441 57.345 -0.717 0.000 1.402 96 W CB -0.610 28.378 29.460 -0.786 0.000 1.126 96 W HN -0.265 7.138 8.180 -1.228 0.040 0.652 97 R N -1.059 119.018 120.500 -0.705 0.000 2.334 97 R HA 0.017 nan 4.340 nan 0.000 0.220 97 R C 0.673 176.779 176.300 -0.323 0.000 0.917 97 R CA 0.254 56.033 56.100 -0.534 0.000 1.073 97 R CB -0.992 28.741 30.300 -0.943 0.000 1.056 97 R HN -0.684 7.044 8.270 -1.032 -0.078 0.506 98 N N -0.651 117.880 118.700 -0.281 0.000 2.413 98 N HA -0.072 nan 4.740 nan 0.000 0.207 98 N C -0.023 175.356 175.510 -0.220 0.000 1.206 98 N CA -1.441 51.402 53.050 -0.345 0.000 0.832 98 N CB -0.646 37.709 38.487 -0.221 0.000 1.037 98 N HN -0.625 7.601 8.380 -0.257 0.000 0.467 99 L N -3.783 117.366 121.223 -0.123 0.000 3.678 99 L HA -0.504 nan 4.340 nan 0.000 0.425 99 L C -1.356 175.661 176.870 0.246 0.000 1.240 99 L CA 0.480 55.412 54.840 0.154 0.000 0.876 99 L CB -2.557 39.647 42.059 0.242 0.000 1.766 99 L HN -0.210 7.912 8.230 -0.181 0.000 0.917 100 D N -0.780 119.686 120.400 0.111 0.000 2.390 100 D HA -0.042 nan 4.640 nan 0.000 0.249 100 D C -0.422 175.954 176.300 0.127 0.000 1.144 100 D CA 0.883 54.942 54.000 0.099 0.000 0.880 100 D CB 0.842 41.646 40.800 0.007 0.000 1.182 100 D HN -0.834 7.629 8.370 -0.002 -0.094 0.451 101 R N 0.129 120.663 120.500 0.058 0.000 3.532 101 R HA -0.497 nan 4.340 nan 0.000 0.284 101 R C -1.071 175.238 176.300 0.015 0.000 1.140 101 R CA 0.950 56.995 56.100 -0.092 0.000 0.768 101 R CB -1.597 28.520 30.300 -0.306 0.000 1.252 101 R HN 0.677 8.990 8.270 0.071 0.000 0.454 102 D N -0.230 120.254 120.400 0.140 0.000 2.441 102 D HA -0.027 nan 4.640 nan 0.000 0.243 102 D C -1.858 174.420 176.300 -0.036 0.000 1.257 102 D CA 1.181 55.231 54.000 0.084 0.000 1.027 102 D CB -0.179 40.798 40.800 0.295 0.000 1.084 102 D HN -0.334 8.125 8.370 0.179 0.018 0.514 103 I N 2.828 123.315 120.570 -0.140 0.000 2.841 103 I HA 0.765 nan 4.170 nan 0.000 0.298 103 I C -3.294 172.815 176.117 -0.014 0.000 1.304 103 I CA -1.215 60.062 61.300 -0.039 0.000 1.019 103 I CB 4.257 42.267 38.000 0.018 0.000 1.282 103 I HN -0.356 7.697 8.210 -0.230 0.019 0.432 104 A N 4.382 127.307 122.820 0.175 0.000 2.606 104 A HA 0.914 nan 4.320 nan 0.000 0.293 104 A C -3.036 174.802 177.584 0.424 0.000 1.082 104 A CA -0.905 51.333 52.037 0.335 0.000 0.685 104 A CB 3.854 22.946 19.000 0.153 0.000 1.284 104 A HN 0.336 8.594 8.150 0.180 0.000 0.408 105 L N -0.079 121.461 121.223 0.527 0.000 2.362 105 L HA 0.757 nan 4.340 nan 0.000 0.275 105 L C -1.560 175.601 176.870 0.485 0.000 0.998 105 L CA -1.205 53.931 54.840 0.492 0.000 0.820 105 L CB 3.482 45.809 42.059 0.446 0.000 1.270 105 L HN 0.724 9.227 8.230 0.641 0.112 0.415 106 M N 2.537 122.353 119.600 0.361 0.000 2.227 106 M HA 0.473 nan 4.480 nan 0.000 0.335 106 M C -1.967 174.350 176.300 0.028 0.000 1.053 106 M CA -0.877 54.526 55.300 0.172 0.000 0.973 106 M CB 2.331 34.995 32.600 0.107 0.000 1.623 106 M HN 0.832 9.340 8.290 0.363 0.000 0.434 107 K N 4.012 124.274 120.400 -0.230 0.000 2.201 107 K HA 0.591 nan 4.320 nan 0.000 0.278 107 K C -1.156 175.226 176.600 -0.363 0.000 1.027 107 K CA -1.210 54.669 56.287 -0.680 0.000 0.909 107 K CB 2.079 34.008 32.500 -0.952 0.000 1.062 107 K HN 0.635 8.799 8.250 -0.143 0.000 0.465 111 P HA -0.053 nan 4.420 nan 0.000 0.264 111 P C -0.500 176.763 177.300 -0.061 0.000 1.183 111 P CA -0.091 62.968 63.100 -0.069 0.000 0.763 111 P CB 0.258 31.902 31.700 -0.093 0.000 0.807 112 V N -1.378 118.514 119.914 -0.037 0.000 2.732 112 V HA 0.168 nan 4.120 nan 0.000 0.297 112 V C -0.454 175.601 176.094 -0.065 0.000 1.060 112 V CA -1.808 60.497 62.300 0.009 0.000 1.038 112 V CB 0.868 32.761 31.823 0.115 0.000 1.003 112 V HN 0.139 8.318 8.190 -0.018 0.000 0.481 113 A N 2.803 125.621 122.820 -0.003 0.000 2.347 113 A HA 0.215 nan 4.320 nan 0.000 0.287 113 A C -0.537 177.141 177.584 0.156 0.000 1.199 113 A CA -0.662 51.366 52.037 -0.015 0.000 0.851 113 A CB 0.237 19.249 19.000 0.021 0.000 1.118 113 A HN 0.039 8.209 8.150 0.035 0.000 0.525 114 F N 3.035 123.025 119.950 0.066 0.000 2.539 114 F HA 0.016 nan 4.527 nan 0.000 0.340 114 F C -0.351 175.504 175.800 0.092 0.000 1.185 114 F CA -0.678 57.376 58.000 0.090 0.000 1.333 114 F CB 0.495 39.551 39.000 0.094 0.000 1.152 114 F HN 0.270 8.480 8.300 -0.151 0.000 0.602 115 S N 0.736 116.615 115.700 0.300 0.000 2.727 115 S HA 0.234 nan 4.470 nan 0.000 0.278 115 S C -1.787 172.815 174.600 0.003 0.000 1.186 115 S CA -0.284 58.006 58.200 0.150 0.000 0.836 115 S CB 2.199 65.514 63.200 0.192 0.000 1.186 115 S HN 0.243 8.630 8.310 0.302 0.105 0.499 116 D N -0.730 119.541 120.400 -0.216 0.000 2.310 116 D HA -0.125 nan 4.640 nan 0.000 0.212 116 D C -0.419 175.536 176.300 -0.575 0.000 0.965 116 D CA 2.726 56.439 54.000 -0.478 0.000 0.879 116 D CB 0.121 40.481 40.800 -0.734 0.000 0.921 116 D HN 0.607 8.867 8.370 -0.183 0.000 0.510 117 Y N -5.055 115.230 120.300 -0.025 0.000 2.442 117 Y HA 0.095 nan 4.550 nan 0.000 0.250 117 Y C -0.785 175.106 175.900 -0.016 0.000 1.113 117 Y CA -1.519 56.554 58.100 -0.045 0.000 1.273 117 Y CB 0.922 39.365 38.460 -0.028 0.000 1.138 117 Y HN -0.404 7.735 8.280 -0.160 0.045 0.522 118 I N 0.036 120.694 120.570 0.147 0.000 2.439 118 I HA 0.124 nan 4.170 nan 0.000 0.283 118 I C -1.971 174.203 176.117 0.095 0.000 1.023 118 I CA -0.609 60.786 61.300 0.158 0.000 1.100 118 I CB 1.351 39.498 38.000 0.245 0.000 1.238 118 I HN -1.020 7.125 8.210 0.120 0.137 0.445 119 H N 9.104 128.099 119.070 -0.126 0.000 3.029 119 H HA 0.290 nan 4.556 nan 0.000 0.358 119 H C -2.985 172.292 175.328 -0.084 0.000 1.129 119 H CA -2.003 53.860 56.048 -0.308 0.000 1.230 119 H CB 3.833 33.497 29.762 -0.163 0.000 1.827 119 H HN 0.036 8.240 8.280 0.090 0.130 0.530 120 P HA 0.054 nan 4.420 nan 0.000 0.275 120 P C -1.377 175.897 177.300 -0.044 0.000 1.228 120 P CA -0.695 62.324 63.100 -0.136 0.000 0.786 120 P CB 1.007 32.569 31.700 -0.231 0.000 0.927 121 V N 0.974 120.807 119.914 -0.136 0.000 2.863 121 V HA 0.202 nan 4.120 nan 0.000 0.307 121 V C 0.201 176.074 176.094 -0.369 0.000 1.061 121 V CA -1.866 60.110 62.300 -0.540 0.000 1.024 121 V CB 2.076 33.265 31.823 -1.056 0.000 1.049 121 V HN 0.134 8.297 8.190 -0.044 0.000 0.471 122 C N 6.513 125.524 119.300 -0.482 0.000 2.463 122 C HA 0.271 nan 4.460 nan 0.000 0.380 122 C C -0.877 173.953 174.990 -0.267 0.000 1.264 122 C CA -0.678 58.044 59.018 -0.493 0.000 2.161 122 C CB 0.060 27.148 27.740 -1.088 0.000 2.515 122 C HN 0.163 8.037 8.230 -0.592 0.000 0.565 123 L N 2.660 123.853 121.223 -0.050 0.000 2.292 123 L HA 0.274 nan 4.340 nan 0.000 0.284 123 L C -1.762 175.325 176.870 0.362 0.000 1.065 123 L CA -2.304 52.620 54.840 0.139 0.000 0.806 123 L CB 0.236 42.356 42.059 0.102 0.000 1.175 123 L HN 0.333 8.521 8.230 -0.070 0.000 0.431 124 P HA -0.081 nan 4.420 nan 0.000 0.266 124 P C -2.171 175.225 177.300 0.160 0.000 1.193 124 P CA 0.102 63.330 63.100 0.213 0.000 0.770 124 P CB 0.319 32.086 31.700 0.112 0.000 0.836 125 D N -0.984 119.364 120.400 -0.086 0.000 2.450 125 D HA 0.103 nan 4.640 nan 0.000 0.238 125 D C -0.235 175.863 176.300 -0.336 0.000 1.020 125 D CA -1.800 52.174 54.000 -0.043 0.000 1.010 125 D CB 2.386 43.186 40.800 -0.000 0.000 1.342 125 D HN -0.124 8.064 8.370 -0.303 0.000 0.530 129 L N 1.541 122.743 121.223 -0.035 0.000 2.299 129 L HA -0.260 nan 4.340 nan 0.000 0.474 129 L C -0.779 176.113 176.870 0.037 0.000 0.727 129 L CA 1.179 56.069 54.840 0.083 0.000 2.891 129 L CB -0.339 41.683 42.059 -0.060 0.000 0.888 129 L HN 0.827 8.972 8.230 -0.141 0.000 0.680 130 L N 0.097 121.223 121.223 -0.160 0.000 2.387 130 L HA 0.004 nan 4.340 nan 0.000 0.267 130 L C -1.170 175.494 176.870 -0.345 0.000 1.197 130 L CA -0.023 54.651 54.840 -0.276 0.000 1.070 130 L CB -1.589 40.288 42.059 -0.303 0.000 1.349 130 L HN -0.035 8.091 8.230 -0.174 0.000 0.422 131 Q N 0.508 119.994 119.800 -0.524 0.000 2.315 131 Q HA 0.236 nan 4.340 nan 0.000 0.273 131 Q C -1.350 174.312 176.000 -0.563 0.000 1.053 131 Q CA -1.608 53.781 55.803 -0.691 0.000 0.817 131 Q CB 4.652 32.668 28.738 -1.204 0.000 1.326 131 Q HN -0.512 7.454 8.270 -0.458 0.029 0.423 132 A N 3.337 125.952 122.820 -0.341 0.000 2.566 132 A HA -0.283 nan 4.320 nan 0.000 0.245 132 A C 0.100 177.595 177.584 -0.150 0.000 1.056 132 A CA 1.693 53.606 52.037 -0.205 0.000 0.757 132 A CB -0.412 18.494 19.000 -0.156 0.000 0.979 132 A HN 0.831 8.797 8.150 -0.306 0.000 0.508 133 G N 3.794 112.565 108.800 -0.048 0.000 2.376 133 G HA2 -0.296 nan 3.960 nan 0.000 0.208 133 G HA3 -0.296 nan 3.960 nan 0.000 0.208 133 G C -0.814 174.202 174.900 0.194 0.000 1.032 133 G CA -0.264 44.872 45.100 0.061 0.000 0.641 133 G HN 0.373 8.627 8.290 -0.060 0.000 0.503 134 Y N 2.689 122.959 120.300 -0.049 0.000 2.526 134 Y HA -0.159 nan 4.550 nan 0.000 0.330 134 Y C -0.243 175.645 175.900 -0.019 0.000 1.156 134 Y CA -1.010 57.064 58.100 -0.043 0.000 1.419 134 Y CB -0.031 38.391 38.460 -0.064 0.000 1.250 134 Y HN -0.291 7.992 8.280 0.135 0.078 0.540 135 K N 2.943 123.407 120.400 0.106 0.000 2.098 135 K HA 0.541 nan 4.320 nan 0.000 0.261 135 K C -0.524 176.085 176.600 0.014 0.000 0.987 135 K CA -0.832 55.489 56.287 0.057 0.000 0.916 135 K CB 1.748 34.262 32.500 0.023 0.000 1.039 135 K HN 0.007 8.284 8.250 0.045 0.000 0.455 136 G N -0.746 108.005 108.800 -0.083 0.000 2.730 136 G HA2 0.643 nan 3.960 nan 0.000 0.289 136 G HA3 0.643 nan 3.960 nan 0.000 0.289 136 G C -2.819 171.748 174.900 -0.555 0.000 1.341 136 G CA -1.200 43.580 45.100 -0.534 0.000 0.932 136 G HN 0.404 8.576 8.290 -0.011 0.111 0.481 137 R N -1.114 119.032 120.500 -0.590 0.000 2.534 137 R HA 0.824 nan 4.340 nan 0.000 0.301 137 R C -1.619 174.494 176.300 -0.312 0.000 0.961 137 R CA -1.353 54.572 56.100 -0.292 0.000 0.871 137 R CB 3.343 33.602 30.300 -0.069 0.000 1.170 137 R HN 0.573 8.332 8.270 -0.669 0.110 0.446 138 V N 6.696 126.525 119.914 -0.141 0.000 2.581 138 V HA 0.750 nan 4.120 nan 0.000 0.303 138 V C -1.609 174.473 176.094 -0.019 0.000 1.041 138 V CA -1.660 60.635 62.300 -0.009 0.000 0.907 138 V CB 2.692 34.593 31.823 0.131 0.000 0.994 138 V HN 0.677 8.811 8.190 -0.094 0.000 0.442 139 T N 1.114 115.659 114.554 -0.015 0.000 2.909 139 T HA 0.765 nan 4.350 nan 0.000 0.299 139 T C -1.035 173.592 174.700 -0.122 0.000 1.073 139 T CA -2.359 59.671 62.100 -0.116 0.000 0.999 139 T CB 3.108 71.869 68.868 -0.179 0.000 1.098 139 T HN -0.010 8.254 8.240 0.041 0.000 0.477 140 G N 0.875 109.525 108.800 -0.250 0.000 2.355 140 G HA2 0.327 nan 3.960 nan 0.000 0.296 140 G HA3 0.327 nan 3.960 nan 0.000 0.296 140 G C -1.958 172.804 174.900 -0.231 0.000 1.507 140 G CA 0.345 45.331 45.100 -0.190 0.000 0.823 140 G HN -0.029 8.068 8.290 -0.323 0.000 0.569 141 W N 0.769 122.067 121.300 -0.003 0.000 3.015 141 W HA 0.330 nan 4.660 nan 0.000 0.429 141 W C -0.641 175.874 176.519 -0.007 0.000 0.976 141 W CA -1.343 55.992 57.345 -0.016 0.000 2.086 141 W CB -0.049 29.392 29.460 -0.031 0.000 1.125 141 W HN 0.553 8.913 8.180 0.300 0.000 0.721 142 G N -1.715 107.185 108.800 0.167 0.000 2.580 142 G HA2 -0.069 nan 3.960 nan 0.000 0.278 142 G HA3 -0.069 nan 3.960 nan 0.000 0.278 142 G C -0.631 174.325 174.900 0.094 0.000 1.212 142 G CA -0.737 44.436 45.100 0.121 0.000 0.939 142 G HN -0.589 7.884 8.290 0.116 -0.113 0.513 143 N N 1.311 120.057 118.700 0.077 0.000 2.219 143 N HA -0.336 nan 4.740 nan 0.000 0.263 143 N C 0.493 176.036 175.510 0.056 0.000 1.269 143 N CA 1.358 54.444 53.050 0.062 0.000 0.831 143 N CB 0.340 38.859 38.487 0.053 0.000 1.059 143 N HN 0.048 8.474 8.380 0.076 0.000 0.475 144 L N 1.220 122.473 121.223 0.049 0.000 2.156 144 L HA -0.074 nan 4.340 nan 0.000 0.208 144 L C -0.532 176.360 176.870 0.037 0.000 1.095 144 L CA 1.340 56.205 54.840 0.041 0.000 0.770 144 L CB 0.427 42.508 42.059 0.037 0.000 0.914 144 L HN -0.146 8.113 8.230 0.049 0.000 0.439 145 K N -5.835 114.586 120.400 0.036 0.000 2.433 145 K HA 0.135 nan 4.320 nan 0.000 0.252 145 K C -0.824 175.796 176.600 0.033 0.000 1.015 145 K CA -1.380 54.926 56.287 0.032 0.000 0.860 145 K CB 2.505 35.020 32.500 0.026 0.000 1.359 145 K HN -0.870 7.383 8.250 0.037 0.019 0.452 146 E N 0.283 120.501 120.200 0.030 0.000 2.047 146 E HA -0.241 nan 4.350 nan 0.000 0.191 146 E C -0.437 176.179 176.600 0.027 0.000 0.987 146 E CA 2.610 59.028 56.400 0.030 0.000 0.799 146 E CB 0.507 30.223 29.700 0.027 0.000 0.752 146 E HN 0.485 8.862 8.360 0.028 0.000 0.449 153 S N -0.374 115.374 115.700 0.081 0.000 2.377 153 S HA -0.026 nan 4.470 nan 0.000 0.223 153 S C -0.302 174.346 174.600 0.080 0.000 1.030 153 S CA 1.946 60.181 58.200 0.059 0.000 0.970 153 S CB 0.383 63.602 63.200 0.031 0.000 0.830 153 S HN 0.177 8.523 8.310 0.059 0.000 0.473 154 V N -6.768 113.176 119.914 0.050 0.000 3.103 154 V HA 0.646 nan 4.120 nan 0.000 0.318 154 V C -1.138 174.943 176.094 -0.021 0.000 1.114 154 V CA -3.427 58.837 62.300 -0.061 0.000 1.020 154 V CB 3.378 34.962 31.823 -0.398 0.000 1.085 154 V HN -0.989 7.223 8.190 0.036 0.000 0.446 155 L N 1.310 122.382 121.223 -0.250 0.000 2.514 155 L HA 0.080 nan 4.340 nan 0.000 0.280 155 L C -1.125 175.505 176.870 -0.399 0.000 1.223 155 L CA 1.174 55.559 54.840 -0.757 0.000 0.864 155 L CB 0.980 42.564 42.059 -0.791 0.000 1.118 155 L HN 0.162 8.243 8.230 -0.249 0.000 0.494 156 Q N 3.465 123.029 119.800 -0.393 0.000 2.309 156 Q HA 0.764 nan 4.340 nan 0.000 0.264 156 Q C -1.523 174.369 176.000 -0.180 0.000 1.008 156 Q CA -1.846 53.839 55.803 -0.196 0.000 0.853 156 Q CB 2.659 31.329 28.738 -0.114 0.000 1.314 156 Q HN -0.243 7.695 8.270 -0.553 0.000 0.448 157 V N -2.995 116.852 119.914 -0.111 0.000 2.876 157 V HA 0.899 nan 4.120 nan 0.000 0.312 157 V C -2.576 173.500 176.094 -0.031 0.000 1.085 157 V CA -2.389 59.858 62.300 -0.089 0.000 0.945 157 V CB 3.078 34.839 31.823 -0.104 0.000 1.017 157 V HN 0.706 8.846 8.190 -0.084 0.000 0.428 158 V N 3.166 123.075 119.914 -0.008 0.000 2.752 158 V HA 0.370 nan 4.120 nan 0.000 0.302 158 V C -2.838 173.281 176.094 0.041 0.000 1.133 158 V CA -0.480 61.844 62.300 0.041 0.000 0.919 158 V CB 4.002 35.871 31.823 0.077 0.000 1.026 158 V HN 0.480 8.655 8.190 -0.026 0.000 0.429 159 N N 8.279 127.021 118.700 0.070 0.000 2.444 159 N HA 0.649 nan 4.740 nan 0.000 0.271 159 N C -1.281 174.287 175.510 0.095 0.000 1.069 159 N CA 0.069 53.151 53.050 0.053 0.000 0.965 159 N CB 0.519 39.052 38.487 0.076 0.000 1.092 159 N HN 0.174 8.608 8.380 0.090 0.000 0.476 160 L N 1.846 123.080 121.223 0.019 0.000 2.408 160 L HA 0.563 nan 4.340 nan 0.000 0.268 160 L C -2.427 174.411 176.870 -0.053 0.000 0.986 160 L CA -3.160 51.643 54.840 -0.062 0.000 0.820 160 L CB 3.677 45.781 42.059 0.075 0.000 1.303 160 L HN 0.736 8.842 8.230 -0.031 0.105 0.411 161 P HA 0.359 nan 4.420 nan 0.000 0.279 161 P C -1.271 176.001 177.300 -0.046 0.000 1.239 161 P CA -0.822 62.212 63.100 -0.110 0.000 0.789 161 P CB 0.647 32.225 31.700 -0.203 0.000 0.933 162 I N 1.607 122.186 120.570 0.016 0.000 2.529 162 I HA 0.061 nan 4.170 nan 0.000 0.284 162 I C -0.182 175.869 176.117 -0.111 0.000 1.082 162 I CA 0.569 61.850 61.300 -0.032 0.000 1.406 162 I CB 0.369 38.324 38.000 -0.074 0.000 1.405 162 I HN 0.344 8.589 8.210 0.057 0.000 0.548 163 V N 6.554 126.367 119.914 -0.167 0.000 2.612 163 V HA 0.155 nan 4.120 nan 0.000 0.301 163 V C -0.844 175.127 176.094 -0.205 0.000 1.046 163 V CA -1.330 60.815 62.300 -0.258 0.000 0.946 163 V CB 1.062 32.568 31.823 -0.529 0.000 1.003 163 V HN 0.014 8.114 8.190 -0.150 0.000 0.459 164 E N 3.675 123.768 120.200 -0.179 0.000 2.383 164 E HA -0.051 nan 4.350 nan 0.000 0.264 164 E C 0.993 177.537 176.600 -0.094 0.000 1.050 164 E CA -0.738 55.589 56.400 -0.122 0.000 0.896 164 E CB 1.327 30.967 29.700 -0.100 0.000 0.982 164 E HN 0.064 8.313 8.360 -0.185 0.000 0.424 165 R N 6.453 126.928 120.500 -0.041 0.000 2.162 165 R HA -0.308 nan 4.340 nan 0.000 0.245 165 R C -0.189 176.120 176.300 0.016 0.000 1.129 165 R CA 5.686 61.792 56.100 0.010 0.000 0.940 165 R CB -2.185 28.128 30.300 0.022 0.000 0.875 165 R HN 0.638 8.883 8.270 -0.043 0.000 0.437 166 P HA -0.189 nan 4.420 nan 0.000 0.215 166 P C 1.503 178.810 177.300 0.013 0.000 1.153 166 P CA 2.915 66.022 63.100 0.012 0.000 0.853 166 P CB -0.585 31.115 31.700 0.001 0.000 0.788 167 V N -1.494 118.399 119.914 -0.035 0.000 2.343 167 V HA -0.380 nan 4.120 nan 0.000 0.247 167 V C 2.496 178.569 176.094 -0.035 0.000 1.051 167 V CA 3.659 65.923 62.300 -0.060 0.000 1.036 167 V CB -1.081 30.632 31.823 -0.184 0.000 0.654 167 V HN -0.417 7.737 8.190 -0.060 0.000 0.451 168 c N -0.887 117.679 118.600 -0.057 0.000 2.413 168 c HA -0.374 nan 4.570 nan 0.000 0.276 168 c C 2.566 176.843 174.090 0.310 0.000 1.236 168 c CA 4.102 60.491 56.329 0.100 0.000 1.735 168 c CB -2.025 40.540 42.510 0.092 0.000 2.031 168 c HN -0.150 8.025 8.230 -0.093 0.000 0.474 169 K N -0.433 120.086 120.400 0.199 0.000 2.057 169 K HA -0.273 nan 4.320 nan 0.000 0.207 169 K C 2.233 178.918 176.600 0.142 0.000 1.049 169 K CA 2.638 59.023 56.287 0.164 0.000 0.931 169 K CB -0.947 31.616 32.500 0.104 0.000 0.714 169 K HN 0.078 8.409 8.250 0.136 0.000 0.440 170 D N -0.924 119.551 120.400 0.125 0.000 2.269 170 D HA -0.092 nan 4.640 nan 0.000 0.208 170 D C 1.832 178.222 176.300 0.151 0.000 0.963 170 D CA 2.830 56.898 54.000 0.113 0.000 0.864 170 D CB -0.138 40.716 40.800 0.090 0.000 0.936 170 D HN -0.039 8.396 8.370 0.109 0.000 0.505 171 S N -4.006 111.828 115.700 0.223 0.000 2.603 171 S HA -0.032 nan 4.470 nan 0.000 0.220 171 S C -0.526 174.219 174.600 0.241 0.000 0.967 171 S CA 1.316 59.678 58.200 0.271 0.000 0.920 171 S CB 0.791 64.267 63.200 0.461 0.000 0.773 171 S HN -0.356 7.961 8.310 0.238 0.136 0.529 172 T N -0.416 114.262 114.554 0.207 0.000 2.778 172 T HA 0.221 nan 4.350 nan 0.000 0.293 172 T C -1.512 173.241 174.700 0.088 0.000 1.144 172 T CA -0.530 61.667 62.100 0.162 0.000 1.010 172 T CB 2.136 71.127 68.868 0.206 0.000 1.325 172 T HN -0.777 7.515 8.240 0.190 0.062 0.515 173 R N 0.470 120.996 120.500 0.042 0.000 2.476 173 R HA 0.319 nan 4.340 nan 0.000 0.276 173 R C 0.148 176.421 176.300 -0.045 0.000 0.941 173 R CA -0.272 55.829 56.100 0.002 0.000 1.088 173 R CB 0.695 30.990 30.300 -0.008 0.000 1.216 173 R HN 0.399 8.695 8.270 0.042 0.000 0.533 174 I N 0.751 121.278 120.570 -0.072 0.000 2.428 174 I HA -0.064 nan 4.170 nan 0.000 0.289 174 I C -0.547 175.512 176.117 -0.097 0.000 1.019 174 I CA -1.532 59.669 61.300 -0.165 0.000 1.351 174 I CB 1.569 39.330 38.000 -0.397 0.000 1.412 174 I HN -0.547 7.589 8.210 -0.026 0.058 0.513 175 R N 6.810 127.248 120.500 -0.103 0.000 2.474 175 R HA -0.110 nan 4.340 nan 0.000 0.339 175 R C -0.929 175.357 176.300 -0.023 0.000 1.033 175 R CA 0.307 56.374 56.100 -0.055 0.000 0.997 175 R CB -0.351 29.909 30.300 -0.067 0.000 0.963 175 R HN 0.248 8.436 8.270 -0.136 0.000 0.438 176 I N 5.999 126.580 120.570 0.018 0.000 2.452 176 I HA -0.053 nan 4.170 nan 0.000 0.287 176 I C 0.460 176.621 176.117 0.074 0.000 1.079 176 I CA -1.113 60.227 61.300 0.067 0.000 1.387 176 I CB -1.120 36.949 38.000 0.114 0.000 1.404 176 I HN -0.033 8.190 8.210 0.021 0.000 0.522 177 T N 4.565 119.170 114.554 0.086 0.000 2.862 177 T HA 0.361 nan 4.350 nan 0.000 0.276 177 T C 0.546 175.296 174.700 0.085 0.000 0.974 177 T CA -1.832 60.306 62.100 0.062 0.000 0.966 177 T CB 2.091 70.984 68.868 0.042 0.000 1.072 177 T HN 0.062 8.369 8.240 0.113 0.000 0.538 178 D N -3.132 117.295 120.400 0.045 0.000 2.363 178 D HA -0.186 nan 4.640 nan 0.000 0.220 178 D C 0.386 176.698 176.300 0.020 0.000 0.994 178 D CA 1.902 55.921 54.000 0.032 0.000 0.890 178 D CB -0.622 40.169 40.800 -0.015 0.000 0.906 178 D HN 0.352 8.736 8.370 0.022 0.000 0.530 179 N N -0.411 118.317 118.700 0.047 0.000 2.362 179 N HA 0.057 nan 4.740 nan 0.000 0.211 179 N C -1.552 174.081 175.510 0.204 0.000 1.170 179 N CA 0.593 53.683 53.050 0.066 0.000 0.828 179 N CB 0.274 38.769 38.487 0.013 0.000 1.034 179 N HN -0.480 7.862 8.380 0.051 0.068 0.475 180 M N -4.803 114.961 119.600 0.274 0.000 2.924 180 M HA 0.801 nan 4.480 nan 0.000 0.271 180 M C -2.579 173.980 176.300 0.432 0.000 1.280 180 M CA -0.306 55.183 55.300 0.314 0.000 0.813 180 M CB 4.157 36.894 32.600 0.227 0.000 1.658 180 M HN -0.735 7.597 8.290 0.238 0.100 0.467 181 F N -6.341 113.687 119.950 0.130 0.000 2.703 181 F HA 0.765 nan 4.527 nan 0.000 0.308 181 F C -2.923 172.726 175.800 -0.251 0.000 1.126 181 F CA -1.231 56.759 58.000 -0.017 0.000 0.959 181 F CB 2.205 41.165 39.000 -0.067 0.000 1.297 181 F HN 0.065 8.262 8.300 -0.172 0.000 0.441 182 c N -1.491 116.864 118.600 -0.408 0.000 2.399 182 c HA 1.042 nan 4.570 nan 0.000 0.348 182 c C -1.661 172.236 174.090 -0.321 0.000 1.183 182 c CA -4.163 51.660 56.329 -0.843 0.000 2.023 182 c CB 3.200 44.809 42.510 -1.500 0.000 2.361 182 c HN 0.363 8.485 8.230 -0.181 0.000 0.521 183 A N 0.632 123.338 122.820 -0.190 0.000 2.488 183 A HA 0.733 nan 4.320 nan 0.000 0.298 183 A C -2.536 175.109 177.584 0.103 0.000 1.044 183 A CA -0.412 51.608 52.037 -0.028 0.000 0.693 183 A CB 3.095 22.081 19.000 -0.023 0.000 1.272 183 A HN 0.383 8.404 8.150 -0.215 0.000 0.402 184 Y N 1.913 122.336 120.300 0.206 0.000 2.346 184 Y HA -0.208 nan 4.550 nan 0.000 0.330 184 Y C -0.035 176.001 175.900 0.226 0.000 1.178 184 Y CA -0.131 58.074 58.100 0.175 0.000 1.331 184 Y CB 1.107 39.627 38.460 0.101 0.000 1.253 184 Y HN 0.236 8.702 8.280 0.310 0.000 0.529 185 K N 1.064 121.696 120.400 0.386 0.000 2.432 185 K HA -0.102 nan 4.320 nan 0.000 0.196 185 K C 0.251 176.958 176.600 0.179 0.000 1.038 185 K CA 0.063 56.547 56.287 0.327 0.000 0.986 185 K CB -0.181 32.476 32.500 0.262 0.000 0.782 185 K HN 0.333 8.793 8.250 0.350 0.000 0.485 186 K N -1.465 118.726 120.400 -0.349 0.000 2.328 186 K HA -0.327 nan 4.320 nan 0.000 0.237 186 K C -0.109 176.195 176.600 -0.493 0.000 1.157 186 K CA 0.579 56.531 56.287 -0.557 0.000 1.138 186 K CB 0.270 32.161 32.500 -1.013 0.000 0.646 186 K HN 0.051 8.082 8.250 -0.365 0.000 0.399 187 R N -0.788 119.542 120.500 -0.284 0.000 2.930 187 R HA 0.545 nan 4.340 nan 0.000 0.257 187 R C -1.202 175.155 176.300 0.095 0.000 1.107 187 R CA -0.916 55.167 56.100 -0.029 0.000 0.999 187 R CB 3.167 33.461 30.300 -0.011 0.000 1.209 187 R HN 0.075 8.188 8.270 -0.262 0.000 0.486 188 G N -1.369 107.535 108.800 0.175 0.000 2.343 188 G HA2 -0.067 nan 3.960 nan 0.000 0.298 188 G HA3 -0.067 nan 3.960 nan 0.000 0.298 188 G C -3.135 171.875 174.900 0.184 0.000 1.644 188 G CA 0.024 45.237 45.100 0.188 0.000 0.958 188 G HN 0.032 8.675 8.290 0.153 -0.262 0.702 189 D N -1.149 119.339 120.400 0.146 0.000 2.884 189 D HA 0.173 nan 4.640 nan 0.000 0.255 189 D C -2.141 174.235 176.300 0.126 0.000 1.142 189 D CA 0.065 54.150 54.000 0.141 0.000 0.726 189 D CB 3.453 44.311 40.800 0.096 0.000 1.436 189 D HN -0.297 8.149 8.370 0.127 0.000 0.441 190 A N 0.689 123.597 122.820 0.147 0.000 2.327 190 A HA 0.564 nan 4.320 nan 0.000 0.255 190 A C -1.818 175.813 177.584 0.079 0.000 1.099 190 A CA -0.551 51.562 52.037 0.126 0.000 0.801 190 A CB 1.340 20.436 19.000 0.160 0.000 1.062 190 A HN 0.281 8.542 8.150 0.184 0.000 0.496 191 c N -2.223 116.423 118.600 0.076 0.000 3.292 191 c HA 0.427 nan 4.570 nan 0.000 0.369 191 c C -1.386 172.747 174.090 0.073 0.000 1.664 191 c CA -1.451 54.917 56.329 0.065 0.000 1.204 191 c CB 3.371 45.916 42.510 0.060 0.000 1.978 191 c HN -0.002 8.542 8.230 0.086 -0.262 0.435 192 E N 1.098 121.337 120.200 0.066 0.000 2.481 192 E HA -0.318 nan 4.350 nan 0.000 0.263 192 E C 0.646 177.294 176.600 0.080 0.000 0.992 192 E CA 1.896 58.338 56.400 0.070 0.000 0.938 192 E CB 0.570 30.304 29.700 0.056 0.000 0.933 192 E HN 0.576 8.971 8.360 0.058 0.000 0.453 193 G N 6.657 115.511 108.800 0.090 0.000 2.268 193 G HA2 -0.366 nan 3.960 nan 0.000 0.240 193 G HA3 -0.366 nan 3.960 nan 0.000 0.240 193 G C 0.513 175.480 174.900 0.112 0.000 1.010 193 G CA 1.169 46.323 45.100 0.090 0.000 0.618 193 G HN 0.878 9.227 8.290 0.097 0.000 0.516 194 D N 1.188 121.659 120.400 0.117 0.000 2.355 194 D HA 0.030 nan 4.640 nan 0.000 0.218 194 D C 0.273 176.661 176.300 0.146 0.000 1.004 194 D CA 1.131 55.206 54.000 0.126 0.000 0.880 194 D CB 0.126 40.996 40.800 0.116 0.000 0.911 194 D HN -0.057 8.274 8.370 0.108 0.103 0.528 195 S N -0.998 114.803 115.700 0.168 0.000 2.593 195 S HA -0.374 nan 4.470 nan 0.000 0.300 195 S C 1.027 175.706 174.600 0.131 0.000 1.267 195 S CA 2.649 60.985 58.200 0.226 0.000 1.065 195 S CB 0.152 63.598 63.200 0.409 0.000 0.807 195 S HN -0.278 8.068 8.310 0.162 0.061 0.499 196 G N 5.247 114.110 108.800 0.104 0.000 2.284 196 G HA2 -0.403 nan 3.960 nan 0.000 0.247 196 G HA3 -0.403 nan 3.960 nan 0.000 0.247 196 G C -0.467 174.518 174.900 0.142 0.000 1.012 196 G CA 0.100 45.247 45.100 0.079 0.000 0.618 196 G HN 0.692 9.065 8.290 0.139 0.000 0.521 197 G N 1.945 110.843 108.800 0.163 0.000 2.562 197 G HA2 -0.028 nan 3.960 nan 0.000 0.233 197 G HA3 -0.028 nan 3.960 nan 0.000 0.233 197 G C -2.704 172.329 174.900 0.221 0.000 1.266 197 G CA -0.728 44.478 45.100 0.177 0.000 0.852 197 G HN -0.176 8.114 8.290 0.158 0.095 0.581 198 P HA 0.364 nan 4.420 nan 0.000 0.281 198 P C -2.237 175.207 177.300 0.240 0.000 1.249 198 P CA -0.637 62.603 63.100 0.235 0.000 0.810 198 P CB 0.812 32.653 31.700 0.236 0.000 1.008 199 F N 3.104 123.108 119.950 0.090 0.000 2.430 199 F HA 0.467 nan 4.527 nan 0.000 0.362 199 F C -2.282 173.560 175.800 0.069 0.000 1.103 199 F CA -1.660 56.342 58.000 0.003 0.000 1.045 199 F CB 2.136 41.037 39.000 -0.165 0.000 1.276 199 F HN -0.164 8.342 8.300 0.343 0.000 0.444 200 V N 2.174 121.989 119.914 -0.166 0.000 2.975 200 V HA 0.824 nan 4.120 nan 0.000 0.318 200 V C -2.080 174.024 176.094 0.018 0.000 1.077 200 V CA -3.317 59.004 62.300 0.035 0.000 1.000 200 V CB 2.843 34.784 31.823 0.198 0.000 1.066 200 V HN 0.807 8.835 8.190 -0.269 0.000 0.452 201 M N -0.133 119.566 119.600 0.165 0.000 2.421 201 M HA 0.338 nan 4.480 nan 0.000 0.287 201 M C -1.765 174.441 176.300 -0.156 0.000 1.183 201 M CA 0.046 55.357 55.300 0.019 0.000 0.916 201 M CB 4.780 37.373 32.600 -0.011 0.000 1.701 201 M HN 0.297 8.718 8.290 0.218 0.000 0.470 202 K N 3.170 123.229 120.400 -0.569 0.000 2.267 202 K HA 0.217 nan 4.320 nan 0.000 0.282 202 K C -0.671 175.661 176.600 -0.448 0.000 1.078 202 K CA -0.778 54.964 56.287 -0.909 0.000 0.903 202 K CB 0.385 31.996 32.500 -1.481 0.000 1.111 202 K HN 0.347 8.314 8.250 -0.472 0.000 0.475 203 S N 7.384 122.925 115.700 -0.265 0.000 2.110 203 S HA -0.182 nan 4.470 nan 0.000 0.152 203 S C 0.307 174.793 174.600 -0.190 0.000 1.404 203 S CA 1.323 59.412 58.200 -0.185 0.000 2.390 203 S CB 0.522 63.672 63.200 -0.083 0.000 0.276 203 S HN 0.872 9.073 8.310 -0.182 0.000 0.349 204 N N -0.764 117.916 118.700 -0.033 0.000 2.418 204 N HA -0.432 nan 4.740 nan 0.000 0.238 204 N C 0.128 175.630 175.510 -0.014 0.000 1.285 204 N CA 1.005 54.052 53.050 -0.005 0.000 0.766 204 N CB -2.056 36.455 38.487 0.039 0.000 1.190 204 N HN 0.514 8.871 8.380 -0.039 0.000 0.586 205 N N -3.325 115.341 118.700 -0.058 0.000 2.721 205 N HA -0.426 nan 4.740 nan 0.000 0.249 205 N C -1.360 174.096 175.510 -0.091 0.000 1.072 205 N CA 1.523 54.517 53.050 -0.093 0.000 0.710 205 N CB -0.495 37.960 38.487 -0.053 0.000 0.993 205 N HN -0.131 8.204 8.380 -0.076 0.000 0.547 206 R N -3.619 116.830 120.500 -0.085 0.000 2.803 206 R HA 0.294 nan 4.340 nan 0.000 0.276 206 R C -1.642 174.558 176.300 -0.167 0.000 0.978 206 R CA -1.760 54.292 56.100 -0.081 0.000 0.939 206 R CB 3.543 33.788 30.300 -0.091 0.000 1.179 206 R HN -0.781 7.576 8.270 -0.046 -0.114 0.472 207 W N -0.056 121.151 121.300 -0.156 0.000 2.338 207 W HA 0.326 nan 4.660 nan 0.000 0.307 207 W C -0.647 175.623 176.519 -0.416 0.000 1.167 207 W CA -0.631 56.591 57.345 -0.205 0.000 1.208 207 W CB 1.006 30.297 29.460 -0.281 0.000 1.228 207 W HN 0.413 8.673 8.180 0.133 0.000 0.499 208 Y N 1.939 122.212 120.300 -0.045 0.000 2.364 208 Y HA 0.312 nan 4.550 nan 0.000 0.340 208 Y C -1.374 174.489 175.900 -0.061 0.000 0.975 208 Y CA -1.403 56.645 58.100 -0.087 0.000 1.089 208 Y CB 3.119 41.535 38.460 -0.074 0.000 1.192 208 Y HN 0.766 9.202 8.280 0.260 0.000 0.454 209 Q N 4.053 123.877 119.800 0.041 0.000 2.344 209 Q HA 0.128 nan 4.340 nan 0.000 0.253 209 Q C -0.487 175.621 176.000 0.181 0.000 1.050 209 Q CA -0.686 55.162 55.803 0.074 0.000 0.912 209 Q CB 0.476 29.222 28.738 0.015 0.000 1.258 209 Q HN 0.219 8.477 8.270 -0.021 0.000 0.443 210 M N 5.698 125.444 119.600 0.243 0.000 2.388 210 M HA 0.072 nan 4.480 nan 0.000 0.265 210 M C -0.451 176.018 176.300 0.281 0.000 1.088 210 M CA 0.405 55.825 55.300 0.201 0.000 1.134 210 M CB 0.872 33.559 32.600 0.145 0.000 1.384 210 M HN 0.604 9.062 8.290 0.281 0.000 0.447 211 G N -4.361 104.693 108.800 0.424 0.000 2.727 211 G HA2 0.558 nan 3.960 nan 0.000 0.289 211 G HA3 0.558 nan 3.960 nan 0.000 0.289 211 G C -3.103 171.992 174.900 0.326 0.000 1.418 211 G CA -0.546 44.790 45.100 0.394 0.000 0.818 211 G HN -0.387 8.189 8.290 0.477 0.000 0.486 212 I N -1.584 119.154 120.570 0.279 0.000 2.582 212 I HA 0.455 nan 4.170 nan 0.000 0.292 212 I C -0.731 175.561 176.117 0.291 0.000 1.066 212 I CA -1.415 60.047 61.300 0.269 0.000 1.053 212 I CB 4.347 42.461 38.000 0.189 0.000 1.241 212 I HN -0.388 8.044 8.210 0.225 -0.087 0.421 213 V N 5.971 126.071 119.914 0.310 0.000 2.485 213 V HA -0.091 nan 4.120 nan 0.000 0.287 213 V C -0.813 175.349 176.094 0.114 0.000 1.022 213 V CA 1.335 63.727 62.300 0.153 0.000 1.067 213 V CB -1.833 30.107 31.823 0.196 0.000 0.967 213 V HN 0.480 8.851 8.190 0.302 0.000 0.479 214 S N 7.532 123.226 115.700 -0.010 0.000 2.998 214 S HA 0.616 nan 4.470 nan 0.000 0.208 214 S C -1.194 173.551 174.600 0.242 0.000 0.876 214 S CA 0.593 58.950 58.200 0.261 0.000 0.836 214 S CB 1.675 65.013 63.200 0.232 0.000 0.817 214 S HN -0.074 8.047 8.310 -0.314 0.000 0.631 215 W N -1.335 119.927 121.300 -0.064 0.000 3.042 215 W HA 0.337 nan 4.660 nan 0.000 0.342 215 W C -2.676 173.822 176.519 -0.036 0.000 1.240 215 W CA -0.351 56.944 57.345 -0.083 0.000 1.166 215 W CB 2.825 32.224 29.460 -0.101 0.000 1.469 215 W HN -0.513 7.416 8.180 -0.418 0.000 0.579 216 G N -0.911 108.087 108.800 0.330 0.000 2.691 216 G HA2 -0.022 nan 3.960 nan 0.000 0.298 216 G HA3 -0.022 nan 3.960 nan 0.000 0.298 216 G C -1.196 173.858 174.900 0.257 0.000 1.471 216 G CA -0.358 44.874 45.100 0.221 0.000 0.912 216 G HN -0.313 8.220 8.290 0.405 0.000 0.553 220 c N 1.862 120.482 118.600 0.033 0.000 3.158 220 c HA 0.189 nan 4.570 nan 0.000 0.228 220 c C -1.369 172.736 174.090 0.026 0.000 2.110 220 c CA -0.714 55.635 56.329 0.034 0.000 1.407 220 c CB -1.070 41.464 42.510 0.039 0.000 2.635 220 c HN 0.106 8.621 8.230 0.028 -0.269 0.509 221 R N -0.516 119.967 120.500 -0.028 0.000 3.513 221 R HA 0.125 nan 4.340 nan 0.000 0.243 221 R C -1.831 174.418 176.300 -0.086 0.000 1.033 221 R CA -0.026 56.052 56.100 -0.038 0.000 1.083 221 R CB 3.069 33.356 30.300 -0.022 0.000 1.246 221 R HN -0.349 7.905 8.270 -0.027 0.000 0.526 222 D N 3.988 124.350 120.400 -0.064 0.000 2.488 222 D HA -0.087 nan 4.640 nan 0.000 0.238 222 D C 0.837 177.069 176.300 -0.113 0.000 1.138 222 D CA 1.689 55.641 54.000 -0.080 0.000 0.873 222 D CB -0.135 40.647 40.800 -0.031 0.000 1.183 222 D HN 0.258 8.607 8.370 -0.036 0.000 0.458 223 G N 1.981 110.666 108.800 -0.192 0.000 2.268 223 G HA2 -0.342 nan 3.960 nan 0.000 0.240 223 G HA3 -0.342 nan 3.960 nan 0.000 0.240 223 G C -0.367 174.347 174.900 -0.310 0.000 1.010 223 G CA 0.003 45.009 45.100 -0.157 0.000 0.618 223 G HN 0.417 8.570 8.290 -0.228 0.000 0.516 224 K N 1.107 121.274 120.400 -0.387 0.000 2.118 224 K HA 0.324 nan 4.320 nan 0.000 0.254 224 K C -1.514 174.721 176.600 -0.609 0.000 0.961 224 K CA -0.899 55.212 56.287 -0.294 0.000 0.876 224 K CB 1.818 34.275 32.500 -0.072 0.000 1.077 224 K HN -0.339 7.518 8.250 -0.316 0.203 0.440 225 Y N -1.735 118.576 120.300 0.018 0.000 2.524 225 Y HA 0.375 nan 4.550 nan 0.000 0.347 225 Y C -0.251 175.508 175.900 -0.234 0.000 1.005 225 Y CA -1.674 56.354 58.100 -0.120 0.000 1.025 225 Y CB 3.853 42.171 38.460 -0.237 0.000 1.275 225 Y HN -0.167 8.213 8.280 0.166 0.000 0.460 226 G N -0.356 108.371 108.800 -0.123 0.000 2.390 226 G HA2 0.167 nan 3.960 nan 0.000 0.270 226 G HA3 0.167 nan 3.960 nan 0.000 0.270 226 G C -2.007 172.418 174.900 -0.793 0.000 1.211 226 G CA -0.390 44.495 45.100 -0.358 0.000 0.842 226 G HN 0.142 8.437 8.290 0.008 0.000 0.519 227 F N 4.188 123.545 119.950 -0.987 0.000 2.415 227 F HA 0.562 nan 4.527 nan 0.000 0.348 227 F C -1.169 173.934 175.800 -1.162 0.000 1.119 227 F CA -0.801 56.550 58.000 -1.081 0.000 1.069 227 F CB 1.759 39.856 39.000 -1.505 0.000 1.124 227 F HN 0.461 8.374 8.300 -0.646 0.000 0.472 228 Y N 2.851 122.695 120.300 -0.760 0.000 2.468 228 Y HA 0.427 nan 4.550 nan 0.000 0.342 228 Y C -0.220 175.372 175.900 -0.514 0.000 1.021 228 Y CA -1.628 56.053 58.100 -0.699 0.000 1.079 228 Y CB 2.392 40.212 38.460 -1.066 0.000 1.226 228 Y HN 0.973 8.759 8.280 -0.822 0.000 0.460 229 T N 5.247 119.793 114.554 -0.013 0.000 2.853 229 T HA -0.114 nan 4.350 nan 0.000 0.298 229 T C -0.276 174.591 174.700 0.278 0.000 0.978 229 T CA 1.193 63.373 62.100 0.132 0.000 1.152 229 T CB -0.155 68.802 68.868 0.149 0.000 0.914 229 T HN 0.567 8.735 8.240 0.043 0.098 0.539 230 H N 8.769 128.009 119.070 0.284 0.000 3.216 230 H HA -0.024 nan 4.556 nan 0.000 0.263 230 H C 1.021 176.501 175.328 0.253 0.000 1.601 230 H CA -0.190 56.093 56.048 0.392 0.000 1.509 230 H CB -0.910 29.041 29.762 0.316 0.000 1.759 230 H HN -0.016 8.398 8.280 0.392 0.101 0.533 231 V N 6.934 127.058 119.914 0.351 0.000 2.233 231 V HA -0.539 nan 4.120 nan 0.000 0.252 231 V C 1.567 177.858 176.094 0.328 0.000 1.063 231 V CA 4.317 66.795 62.300 0.296 0.000 1.032 231 V CB -0.773 31.201 31.823 0.253 0.000 0.645 231 V HN -0.180 8.186 8.190 0.332 0.023 0.446 232 F N 0.462 120.561 119.950 0.248 0.000 2.087 232 F HA -0.451 nan 4.527 nan 0.000 0.299 232 F C 1.673 177.591 175.800 0.197 0.000 1.100 232 F CA 3.049 61.177 58.000 0.214 0.000 1.226 232 F CB -0.347 38.773 39.000 0.200 0.000 0.983 232 F HN -0.280 8.280 8.300 0.433 0.000 0.479 233 R N -2.205 118.300 120.500 0.009 0.000 2.120 233 R HA -0.235 nan 4.340 nan 0.000 0.234 233 R C 1.753 177.948 176.300 -0.175 0.000 1.123 233 R CA 2.360 58.299 56.100 -0.268 0.000 0.975 233 R CB -0.887 29.273 30.300 -0.233 0.000 0.866 233 R HN -0.465 8.108 8.270 0.530 0.015 0.446 234 L N -3.815 117.395 121.223 -0.022 0.000 2.611 234 L HA 0.086 nan 4.340 nan 0.000 0.229 234 L C 0.603 177.552 176.870 0.133 0.000 1.137 234 L CA 0.004 54.873 54.840 0.048 0.000 0.901 234 L CB -0.648 41.441 42.059 0.050 0.000 1.098 234 L HN -0.338 7.808 8.230 0.071 0.126 0.456 235 K N 1.006 121.422 120.400 0.026 0.000 2.103 235 K HA -0.501 nan 4.320 nan 0.000 0.207 235 K C 1.208 177.829 176.600 0.035 0.000 1.048 235 K CA 3.763 60.078 56.287 0.045 0.000 0.930 235 K CB -0.130 32.380 32.500 0.016 0.000 0.716 235 K HN -0.075 7.928 8.250 -0.079 0.200 0.444 236 K N -2.298 118.107 120.400 0.009 0.000 2.074 236 K HA -0.282 nan 4.320 nan 0.000 0.209 236 K C 1.926 178.577 176.600 0.086 0.000 1.048 236 K CA 2.882 59.184 56.287 0.025 0.000 0.926 236 K CB -1.207 31.303 32.500 0.017 0.000 0.713 236 K HN 0.039 8.242 8.250 -0.051 0.016 0.444 237 W N -0.055 121.243 121.300 -0.004 0.000 2.354 237 W HA -0.384 nan 4.660 nan 0.000 0.315 237 W C 1.661 178.156 176.519 -0.041 0.000 1.206 237 W CA 3.683 61.041 57.345 0.022 0.000 1.290 237 W CB 0.108 29.671 29.460 0.171 0.000 1.152 237 W HN -0.698 7.672 8.180 0.329 0.008 0.489 238 I N -1.516 119.040 120.570 -0.023 0.000 2.194 238 I HA -0.702 nan 4.170 nan 0.000 0.246 238 I C 1.720 177.603 176.117 -0.390 0.000 1.093 238 I CA 3.538 64.657 61.300 -0.302 0.000 1.355 238 I CB -0.360 37.613 38.000 -0.045 0.000 1.046 238 I HN -0.736 7.648 8.210 0.289 0.000 0.413 239 Q N -2.068 117.598 119.800 -0.222 0.000 2.084 239 Q HA -0.290 nan 4.340 nan 0.000 0.202 239 Q C 2.915 178.757 176.000 -0.262 0.000 0.978 239 Q CA 2.804 58.482 55.803 -0.208 0.000 0.844 239 Q CB -0.126 28.549 28.738 -0.105 0.000 0.898 239 Q HN 0.026 8.114 8.270 -0.117 0.112 0.426 240 K N -0.208 120.036 120.400 -0.260 0.000 2.057 240 K HA -0.166 nan 4.320 nan 0.000 0.207 240 K C 1.775 178.146 176.600 -0.383 0.000 1.049 240 K CA 2.455 58.587 56.287 -0.258 0.000 0.931 240 K CB -0.406 31.982 32.500 -0.187 0.000 0.714 240 K HN -0.304 7.740 8.250 -0.217 0.076 0.440 241 V N -7.563 111.979 119.914 -0.620 0.000 3.630 241 V HA 0.143 nan 4.120 nan 0.000 0.273 241 V C -0.388 175.252 176.094 -0.757 0.000 1.248 241 V CA -0.121 61.724 62.300 -0.758 0.000 1.170 241 V CB -0.856 30.282 31.823 -1.141 0.000 0.899 241 V HN -0.316 7.445 8.190 -0.715 0.000 0.457 242 I N 0.000 120.186 120.570 -0.639 0.000 2.984 242 I HA 0.000 nan 4.170 nan 0.000 0.288 242 I CA 0.000 60.906 61.300 -0.657 0.000 1.566 242 I CB 0.000 37.466 38.000 -0.890 0.000 1.214 242 I HN 0.000 7.695 8.210 -0.520 0.203 0.494