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 1sie_1_F DATA FIRST_RESID 18 DATA SEQUENCE ACPRPAPVPK LLIKGGMEVL DLVTGPDSVT EIEAFLNPRM GQPPTPESLT DATA SEQUENCE EGGQYYGWSR GINLATSDTE DSPGNNTLPT WSMAKLQLPM LNEDLTCDTL DATA SEQUENCE QMWEAVSVKT EVVGSGSLLD VHGFNKPTDT VNTKGISTPV EGSQYHVFAV DATA SEQUENCE GGEPLDLQGL VTDARTKYKE EGVVTIKTIT KKDMVNKDQV LNPISKAKLD DATA SEQUENCE KDGMYPVEIW HPDPAKNENT RYFGNYTGGT TTPPVLQFTN TLTTVLLDEN DATA SEQUENCE GVGPLCKGEG LYLSCVDIMG WRVTRNYDVH HWRGLPRYFK ITLRKRWVKN DATA SEQUENCE PYPMASLISS LFNNMLPQVQ GQPMEGENTQ VEEVRVYDGT EPVPGDPDMT DATA SEQUENCE RYVD 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.586 177.584 0.003 0.000 1.274 18 A CA 0.000 52.039 52.037 0.003 0.000 0.836 18 A CB 0.000 19.002 19.000 0.004 0.000 0.831 19 C N 0.239 119.541 119.300 0.003 0.000 1.709 19 C HA 0.689 5.149 4.460 0.000 0.000 0.096 19 C C -1.413 173.579 174.990 0.003 0.000 2.842 19 C CA 0.355 59.375 59.018 0.003 0.000 1.887 19 C CB -1.167 26.574 27.740 0.002 0.000 2.592 19 C HN 0.883 nan 8.230 nan 0.000 0.275 20 P HA 0.294 nan 4.420 nan 0.000 0.274 20 P C -1.504 175.798 177.300 0.004 0.000 1.260 20 P CA 0.079 63.181 63.100 0.003 0.000 0.793 20 P CB 0.271 31.973 31.700 0.003 0.000 1.048 21 R N -0.429 120.074 120.500 0.004 0.000 2.680 21 R HA 0.504 4.844 4.340 0.000 0.000 0.278 21 R C -2.504 173.799 176.300 0.005 0.000 1.582 21 R CA -1.613 54.490 56.100 0.005 0.000 1.177 21 R CB -0.564 29.739 30.300 0.005 0.000 1.232 21 R HN 0.233 nan 8.270 nan 0.000 0.528 22 P HA -0.017 nan 4.420 nan 0.000 0.271 22 P C -0.297 177.007 177.300 0.006 0.000 1.228 22 P CA -0.221 62.882 63.100 0.005 0.000 0.797 22 P CB 0.467 32.170 31.700 0.005 0.000 0.914 23 A N 1.615 124.438 122.820 0.006 0.000 2.371 23 A HA 0.453 4.773 4.320 0.000 0.000 0.257 23 A C -2.069 175.520 177.584 0.008 0.000 1.089 23 A CA -0.954 51.087 52.037 0.007 0.000 0.794 23 A CB -0.988 18.016 19.000 0.007 0.000 1.029 23 A HN 0.413 nan 8.150 nan 0.000 0.488 24 P HA 0.475 nan 4.420 nan 0.000 0.281 24 P C -1.008 176.299 177.300 0.012 0.000 1.252 24 P CA -0.075 63.032 63.100 0.011 0.000 0.778 24 P CB 1.179 32.886 31.700 0.012 0.000 0.895 25 V N 3.839 123.761 119.914 0.013 0.000 3.040 25 V HA 0.497 4.617 4.120 0.000 0.000 0.312 25 V C -2.190 173.914 176.094 0.017 0.000 1.115 25 V CA -1.792 60.516 62.300 0.014 0.000 0.998 25 V CB 1.756 33.587 31.823 0.013 0.000 1.042 25 V HN 0.548 nan 8.190 nan 0.000 0.433 26 P HA 0.194 nan 4.420 nan 0.000 0.271 26 P C -0.798 176.514 177.300 0.020 0.000 1.226 26 P CA -0.329 62.784 63.100 0.021 0.000 0.765 26 P CB 0.786 32.501 31.700 0.025 0.000 0.835 27 K N 3.856 124.268 120.400 0.020 0.000 2.368 27 K HA 0.210 4.530 4.320 0.000 0.000 0.282 27 K C -0.401 176.212 176.600 0.021 0.000 1.035 27 K CA -0.595 55.703 56.287 0.019 0.000 0.973 27 K CB 0.358 32.869 32.500 0.018 0.000 0.957 27 K HN 0.483 nan 8.250 nan 0.000 0.474 28 L N 5.421 126.656 121.223 0.019 0.000 2.326 28 L HA 0.140 4.480 4.340 0.000 0.000 0.278 28 L C 0.381 177.263 176.870 0.020 0.000 1.092 28 L CA -0.310 54.542 54.840 0.020 0.000 0.810 28 L CB 0.758 42.828 42.059 0.018 0.000 1.153 28 L HN 0.884 nan 8.230 nan 0.000 0.439 29 L N 5.862 127.098 121.223 0.022 0.000 2.189 29 L HA 0.337 4.677 4.340 0.000 0.000 0.199 29 L C 0.362 177.243 176.870 0.019 0.000 1.074 29 L CA 0.687 55.540 54.840 0.022 0.000 0.783 29 L CB 0.312 42.386 42.059 0.026 0.000 0.955 29 L HN 0.577 nan 8.230 nan 0.000 0.460 30 I N -0.899 119.682 120.570 0.018 0.000 2.842 30 I HA 0.237 4.407 4.170 0.000 0.000 0.296 30 I C -1.872 174.253 176.117 0.013 0.000 1.538 30 I CA -0.697 60.611 61.300 0.015 0.000 0.994 30 I CB 1.998 40.007 38.000 0.015 0.000 1.372 30 I HN 0.056 nan 8.210 nan 0.000 0.478 31 K N 4.741 125.147 120.400 0.011 0.000 2.444 31 K HA 0.992 5.312 4.320 0.000 0.000 0.252 31 K C -0.559 176.045 176.600 0.008 0.000 0.993 31 K CA -0.240 56.053 56.287 0.009 0.000 0.847 31 K CB 2.700 35.207 32.500 0.013 0.000 1.340 31 K HN 1.006 nan 8.250 nan 0.000 0.446 32 G N 0.049 108.853 108.800 0.006 0.000 2.403 32 G HA2 0.309 4.269 3.960 0.000 0.000 0.223 32 G HA3 0.309 4.269 3.960 0.000 0.000 0.223 32 G C -0.466 174.434 174.900 0.001 0.000 1.287 32 G CA -0.465 44.639 45.100 0.006 0.000 0.982 32 G HN 0.870 nan 8.290 nan 0.000 0.471 33 G N -1.222 107.577 108.800 -0.003 0.000 2.494 33 G HA2 0.466 4.426 3.960 0.000 0.000 0.270 33 G HA3 0.466 4.426 3.960 0.000 0.000 0.270 33 G C 1.303 176.186 174.900 -0.028 0.000 1.423 33 G CA 0.226 45.319 45.100 -0.012 0.000 1.055 33 G HN 0.462 nan 8.290 nan 0.000 0.536 34 M N 0.811 120.387 119.600 -0.040 0.000 2.267 34 M HA -0.076 4.404 4.480 0.000 0.000 0.263 34 M C 2.476 178.749 176.300 -0.045 0.000 1.063 34 M CA 1.180 56.444 55.300 -0.060 0.000 1.090 34 M CB -0.869 31.689 32.600 -0.071 0.000 1.392 34 M HN 0.767 nan 8.290 nan 0.000 0.422 35 E N 0.091 120.275 120.200 -0.027 0.000 2.208 35 E HA -0.076 4.274 4.350 0.000 0.000 0.193 35 E C 1.972 178.568 176.600 -0.006 0.000 0.988 35 E CA 0.956 57.348 56.400 -0.014 0.000 0.828 35 E CB -1.268 28.427 29.700 -0.008 0.000 0.763 35 E HN 0.295 nan 8.360 nan 0.000 0.478 36 V N 1.530 121.438 119.914 -0.010 0.000 2.370 36 V HA -0.287 3.833 4.120 0.000 0.000 0.252 36 V C 2.555 178.652 176.094 0.006 0.000 1.068 36 V CA 1.640 63.939 62.300 -0.001 0.000 1.061 36 V CB -0.644 31.175 31.823 -0.006 0.000 0.656 36 V HN 0.193 nan 8.190 nan 0.000 0.455 37 L N 0.183 121.400 121.223 -0.009 0.000 2.051 37 L HA -0.256 4.084 4.340 0.000 0.000 0.214 37 L C 2.194 179.097 176.870 0.056 0.000 1.076 37 L CA 2.182 57.025 54.840 0.005 0.000 0.758 37 L CB -1.543 40.491 42.059 -0.041 0.000 0.890 37 L HN 0.401 nan 8.230 nan 0.000 0.433 38 D N -0.768 119.655 120.400 0.038 0.000 2.158 38 D HA -0.159 4.481 4.640 0.000 0.000 0.197 38 D C 1.084 177.412 176.300 0.045 0.000 0.995 38 D CA 0.451 54.477 54.000 0.043 0.000 0.846 38 D CB -0.349 40.466 40.800 0.024 0.000 0.941 38 D HN 0.125 nan 8.370 nan 0.000 0.456 39 L N 1.468 122.715 121.223 0.039 0.000 2.559 39 L HA -0.042 4.298 4.340 0.000 0.000 0.274 39 L C 0.742 177.641 176.870 0.049 0.000 1.205 39 L CA -0.214 54.648 54.840 0.037 0.000 0.907 39 L CB 0.566 42.645 42.059 0.032 0.000 1.153 39 L HN 0.029 nan 8.230 nan 0.000 0.490 40 V N 3.451 123.388 119.914 0.037 0.000 2.278 40 V HA -0.157 3.963 4.120 0.000 0.000 0.247 40 V C 1.569 177.682 176.094 0.032 0.000 1.637 40 V CA 0.688 63.006 62.300 0.031 0.000 1.585 40 V CB -2.648 29.188 31.823 0.021 0.000 1.338 40 V HN 1.122 nan 8.190 nan 0.000 0.443 41 T N -0.022 114.564 114.554 0.054 0.000 1.975 41 T HA -0.155 4.195 4.350 0.000 0.000 0.159 41 T C 1.468 176.187 174.700 0.032 0.000 1.813 41 T CA 2.249 64.386 62.100 0.061 0.000 0.950 41 T CB -1.340 67.591 68.868 0.105 0.000 0.807 41 T HN 2.316 nan 8.240 nan 0.000 0.412 42 G N 0.581 109.385 108.800 0.006 0.000 2.291 42 G HA2 0.364 4.324 3.960 0.000 0.000 0.249 42 G HA3 0.364 4.324 3.960 0.000 0.000 0.249 42 G C -2.679 172.205 174.900 -0.027 0.000 1.340 42 G CA 0.034 45.135 45.100 0.002 0.000 1.017 42 G HN 0.608 nan 8.290 nan 0.000 0.470 43 P HA 0.284 nan 4.420 nan 0.000 0.269 43 P C -0.074 177.204 177.300 -0.035 0.000 1.169 43 P CA 0.737 63.806 63.100 -0.051 0.000 0.922 43 P CB 1.229 32.934 31.700 0.008 0.000 1.245 44 D N -0.022 120.383 120.400 0.007 0.000 2.395 44 D HA 0.066 4.706 4.640 0.000 0.000 0.213 44 D C 0.600 176.923 176.300 0.039 0.000 1.110 44 D CA 0.311 54.325 54.000 0.024 0.000 0.835 44 D CB 0.152 40.972 40.800 0.033 0.000 0.965 44 D HN 0.158 nan 8.370 nan 0.000 0.505 45 S N 0.282 116.005 115.700 0.040 0.000 2.569 45 S HA 0.295 4.765 4.470 0.000 0.000 0.274 45 S C 0.383 175.042 174.600 0.098 0.000 1.353 45 S CA -0.494 57.744 58.200 0.064 0.000 1.023 45 S CB 1.277 64.519 63.200 0.071 0.000 0.876 45 S HN -0.012 nan 8.310 nan 0.000 0.540 46 V N 0.289 120.262 119.914 0.099 0.000 3.049 46 V HA 0.715 4.835 4.120 0.000 0.000 0.309 46 V C -0.357 175.787 176.094 0.083 0.000 1.148 46 V CA -0.924 61.442 62.300 0.111 0.000 0.990 46 V CB 2.072 33.942 31.823 0.079 0.000 1.039 46 V HN 1.053 nan 8.190 nan 0.000 0.430 47 T N 1.562 116.155 114.554 0.064 0.000 2.886 47 T HA 0.566 4.916 4.350 0.000 0.000 0.292 47 T C -0.879 173.802 174.700 -0.032 0.000 1.012 47 T CA -0.591 61.503 62.100 -0.010 0.000 0.982 47 T CB 1.961 70.770 68.868 -0.097 0.000 1.018 47 T HN 0.754 nan 8.240 nan 0.000 0.451 48 E N 2.269 122.450 120.200 -0.031 0.000 2.155 48 E HA 0.501 4.851 4.350 0.000 0.000 0.264 48 E C -0.778 175.791 176.600 -0.052 0.000 0.886 48 E CA -0.471 55.913 56.400 -0.027 0.000 0.752 48 E CB 1.448 31.149 29.700 0.003 0.000 1.133 48 E HN 0.490 nan 8.360 nan 0.000 0.414 49 I N 2.455 122.980 120.570 -0.075 0.000 2.465 49 I HA 0.301 4.471 4.170 0.000 0.000 0.291 49 I C -0.379 175.676 176.117 -0.104 0.000 1.014 49 I CA -0.638 60.606 61.300 -0.094 0.000 1.093 49 I CB 1.947 39.866 38.000 -0.135 0.000 1.267 49 I HN 0.382 nan 8.210 nan 0.000 0.431 50 E N 4.716 124.859 120.200 -0.095 0.000 2.185 50 E HA 0.721 5.071 4.350 0.000 0.000 0.261 50 E C -0.806 175.754 176.600 -0.067 0.000 0.879 50 E CA -0.322 55.975 56.400 -0.172 0.000 0.756 50 E CB 2.348 31.996 29.700 -0.087 0.000 1.152 50 E HN 0.743 nan 8.360 nan 0.000 0.416 51 A N 2.809 125.586 122.820 -0.071 0.000 2.985 51 A HA 0.950 5.270 4.320 0.000 0.000 0.248 51 A C -1.405 176.374 177.584 0.325 0.000 1.195 51 A CA -0.589 51.491 52.037 0.071 0.000 0.798 51 A CB 0.868 19.778 19.000 -0.151 0.000 1.376 51 A HN 0.558 nan 8.150 nan 0.000 0.574 52 F N -3.393 116.580 119.950 0.038 0.000 2.842 52 F HA 0.720 5.247 4.527 0.000 0.000 0.319 52 F C -2.402 173.436 175.800 0.063 0.000 1.159 52 F CA -1.228 56.886 58.000 0.191 0.000 0.902 52 F CB 0.373 39.514 39.000 0.234 0.000 1.311 52 F HN 0.418 nan 8.300 nan 0.000 0.453 53 L N 2.037 123.404 121.223 0.240 0.000 2.370 53 L HA 0.531 4.871 4.340 0.000 0.000 0.266 53 L C -0.666 176.384 176.870 0.300 0.000 1.002 53 L CA -0.976 53.901 54.840 0.060 0.000 0.818 53 L CB 1.864 43.962 42.059 0.064 0.000 1.325 53 L HN 0.797 nan 8.230 nan 0.000 0.418 54 N N 2.237 121.057 118.700 0.200 0.000 2.492 54 N HA 0.526 5.266 4.740 0.000 0.000 0.289 54 N C -2.460 173.079 175.510 0.049 0.000 1.133 54 N CA -1.280 51.871 53.050 0.168 0.000 0.961 54 N CB 1.295 39.880 38.487 0.164 0.000 1.186 54 N HN 0.388 nan 8.380 nan 0.000 0.493 55 P HA 0.134 nan 4.420 nan 0.000 0.279 55 P C -1.199 176.032 177.300 -0.114 0.000 1.318 55 P CA 0.108 63.167 63.100 -0.069 0.000 0.819 55 P CB 0.375 32.009 31.700 -0.110 0.000 0.927 56 R N 4.652 125.128 120.500 -0.040 0.000 3.171 56 R HA 0.345 4.685 4.340 0.000 0.000 0.241 56 R C 0.345 176.622 176.300 -0.038 0.000 1.421 56 R CA -0.194 55.900 56.100 -0.010 0.000 1.444 56 R CB -0.069 30.274 30.300 0.072 0.000 1.247 56 R HN 0.548 nan 8.270 nan 0.000 0.636 57 M N -0.398 119.143 119.600 -0.098 0.000 2.046 57 M HA 0.569 5.049 4.480 0.000 0.000 0.309 57 M C 0.418 176.640 176.300 -0.129 0.000 0.935 57 M CA -0.561 54.640 55.300 -0.166 0.000 0.915 57 M CB 1.818 34.245 32.600 -0.287 0.000 1.474 57 M HN 0.471 nan 8.290 nan 0.000 0.415 58 G N 2.837 111.589 108.800 -0.079 0.000 3.226 58 G HA2 -0.284 3.676 3.960 0.000 0.000 0.270 58 G HA3 -0.284 3.676 3.960 0.000 0.000 0.270 58 G C -0.361 174.593 174.900 0.091 0.000 1.592 58 G CA 0.300 45.395 45.100 -0.008 0.000 1.055 58 G HN 0.930 nan 8.290 nan 0.000 0.582 59 Q N 4.390 124.294 119.800 0.173 0.000 2.293 59 Q HA 0.570 4.910 4.340 0.000 0.000 0.263 59 Q C -1.702 174.484 176.000 0.310 0.000 1.002 59 Q CA -1.441 54.510 55.803 0.246 0.000 0.910 59 Q CB 1.312 30.266 28.738 0.361 0.000 1.185 59 Q HN 0.563 nan 8.270 nan 0.000 0.401 60 P HA 0.184 nan 4.420 nan 0.000 0.277 60 P C -2.406 174.934 177.300 0.066 0.000 1.271 60 P CA -1.210 62.016 63.100 0.209 0.000 0.795 60 P CB 0.708 32.465 31.700 0.094 0.000 1.101 61 P HA -0.225 nan 4.420 nan 0.000 0.202 61 P C 1.138 178.238 177.300 -0.333 0.000 1.027 61 P CA 2.037 64.707 63.100 -0.717 0.000 0.791 61 P CB -1.197 30.216 31.700 -0.477 0.000 0.612 62 T N -2.629 111.800 114.554 -0.208 0.000 11.002 62 T HA -0.221 4.129 4.350 0.000 0.000 0.378 62 T C -1.681 172.958 174.700 -0.100 0.000 1.487 62 T CA 1.764 63.793 62.100 -0.118 0.000 2.214 62 T CB -3.704 65.124 68.868 -0.067 0.000 2.641 62 T HN 0.213 nan 8.240 nan 0.000 0.842 63 P HA 0.310 nan 4.420 nan 0.000 0.257 63 P C 0.394 177.646 177.300 -0.080 0.000 1.269 63 P CA 0.428 63.489 63.100 -0.065 0.000 1.122 63 P CB -0.023 31.647 31.700 -0.050 0.000 1.285 64 E N 0.294 120.449 120.200 -0.075 0.000 2.158 64 E HA -0.050 4.300 4.350 0.000 0.000 0.191 64 E C 0.705 177.280 176.600 -0.041 0.000 0.982 64 E CA 0.461 56.821 56.400 -0.067 0.000 0.823 64 E CB 0.117 29.782 29.700 -0.058 0.000 0.766 64 E HN 0.285 nan 8.360 nan 0.000 0.468 65 S N 0.843 116.518 115.700 -0.042 0.000 2.510 65 S HA 0.090 4.560 4.470 0.000 0.000 0.279 65 S C 0.623 175.191 174.600 -0.053 0.000 1.284 65 S CA -0.538 57.641 58.200 -0.035 0.000 1.059 65 S CB 0.259 63.440 63.200 -0.032 0.000 0.901 65 S HN 0.198 nan 8.310 nan 0.000 0.491 66 L N 4.519 125.719 121.223 -0.039 0.000 2.974 66 L HA 0.233 4.573 4.340 0.000 0.000 0.250 66 L C 1.109 177.923 176.870 -0.092 0.000 1.376 66 L CA -0.198 54.606 54.840 -0.061 0.000 1.170 66 L CB -1.723 40.332 42.059 -0.007 0.000 1.577 66 L HN 0.783 nan 8.230 nan 0.000 0.429 67 T N -6.330 108.161 114.554 -0.105 0.000 3.304 67 T HA 0.092 4.442 4.350 0.000 0.000 0.269 67 T C 1.376 176.009 174.700 -0.112 0.000 0.895 67 T CA -0.308 61.735 62.100 -0.095 0.000 0.948 67 T CB 0.219 69.056 68.868 -0.051 0.000 1.242 67 T HN 0.166 nan 8.240 nan 0.000 0.522 68 E N 2.557 122.698 120.200 -0.099 0.000 2.006 68 E HA 0.065 4.415 4.350 0.000 0.000 0.192 68 E C 2.051 178.576 176.600 -0.124 0.000 0.993 68 E CA 1.652 58.002 56.400 -0.084 0.000 0.808 68 E CB -0.828 28.834 29.700 -0.063 0.000 0.764 68 E HN 0.603 nan 8.360 nan 0.000 0.449 69 G N -0.228 108.475 108.800 -0.162 0.000 3.605 69 G HA2 0.302 4.262 3.960 0.000 0.000 0.277 69 G HA3 0.302 4.262 3.960 0.000 0.000 0.277 69 G C 0.917 175.465 174.900 -0.585 0.000 1.093 69 G CA 0.093 45.059 45.100 -0.223 0.000 0.821 69 G HN 0.365 nan 8.290 nan 0.000 0.532 70 G N 0.591 109.071 108.800 -0.534 0.000 2.473 70 G HA2 -0.311 3.649 3.960 0.000 0.000 0.307 70 G HA3 -0.311 3.649 3.960 0.000 0.000 0.307 70 G C 0.547 175.088 174.900 -0.598 0.000 0.937 70 G CA 0.506 45.236 45.100 -0.617 0.000 0.947 70 G HN 0.553 nan 8.290 nan 0.000 0.513 71 Q N -2.313 117.315 119.800 -0.286 0.000 2.355 71 Q HA -0.210 4.130 4.340 0.000 0.000 0.359 71 Q C 0.499 176.666 176.000 0.278 0.000 1.244 71 Q CA 0.872 56.682 55.803 0.012 0.000 1.142 71 Q CB -1.195 27.607 28.738 0.106 0.000 1.280 71 Q HN 0.735 nan 8.270 nan 0.000 0.300 72 Y N -0.642 119.813 120.300 0.259 0.000 2.468 72 Y HA 0.080 4.630 4.550 0.000 0.000 0.268 72 Y C 0.460 176.664 175.900 0.507 0.000 1.177 72 Y CA -1.238 57.069 58.100 0.343 0.000 1.265 72 Y CB -0.037 38.525 38.460 0.169 0.000 1.103 72 Y HN 0.455 nan 8.280 nan 0.000 0.522 73 Y N 1.902 122.440 120.300 0.396 0.000 2.895 73 Y HA 0.264 4.814 4.550 0.000 0.000 0.334 73 Y C 1.359 177.406 175.900 0.246 0.000 1.261 73 Y CA 0.988 59.242 58.100 0.257 0.000 1.560 73 Y CB 0.162 38.722 38.460 0.167 0.000 1.253 73 Y HN 0.453 nan 8.280 nan 0.000 0.582 74 G N 4.573 113.270 108.800 -0.171 0.000 2.246 74 G HA2 -0.248 3.712 3.960 0.000 0.000 0.273 74 G HA3 -0.248 3.712 3.960 0.000 0.000 0.273 74 G C -0.704 174.050 174.900 -0.243 0.000 1.055 74 G CA 0.116 45.008 45.100 -0.346 0.000 0.851 74 G HN 0.603 nan 8.290 nan 0.000 0.500 75 W N -0.761 120.559 121.300 0.032 0.000 3.479 75 W HA 0.513 5.173 4.660 0.000 0.000 0.304 75 W C 0.017 176.565 176.519 0.049 0.000 1.243 75 W CA -1.093 56.303 57.345 0.084 0.000 1.202 75 W CB 1.446 31.023 29.460 0.195 0.000 1.346 75 W HN 0.151 nan 8.180 nan 0.000 0.539 76 S N 3.655 119.548 115.700 0.321 0.000 2.516 76 S HA 0.164 4.634 4.470 0.000 0.000 0.282 76 S C 1.400 176.111 174.600 0.185 0.000 1.286 76 S CA -0.254 58.011 58.200 0.109 0.000 1.066 76 S CB 1.362 64.605 63.200 0.073 0.000 0.884 76 S HN 0.309 nan 8.310 nan 0.000 0.491 77 R N 2.114 122.653 120.500 0.065 0.000 2.280 77 R HA -0.070 4.270 4.340 0.000 0.000 0.209 77 R C 1.329 177.438 176.300 -0.318 0.000 1.059 77 R CA 1.446 57.485 56.100 -0.103 0.000 0.847 77 R CB -0.737 29.583 30.300 0.033 0.000 0.763 77 R HN 0.720 nan 8.270 nan 0.000 0.452 78 G N -0.574 108.163 108.800 -0.104 0.000 2.938 78 G HA2 0.433 4.393 3.960 0.000 0.000 0.258 78 G HA3 0.433 4.393 3.960 0.000 0.000 0.258 78 G C -1.011 173.969 174.900 0.133 0.000 1.356 78 G CA -0.539 44.517 45.100 -0.074 0.000 1.052 78 G HN 0.178 nan 8.290 nan 0.000 0.550 79 I N 1.623 122.277 120.570 0.139 0.000 2.778 79 I HA 0.226 4.396 4.170 0.000 0.000 0.285 79 I C 0.401 176.563 176.117 0.075 0.000 1.236 79 I CA -1.611 59.788 61.300 0.165 0.000 1.089 79 I CB -0.178 37.929 38.000 0.178 0.000 1.601 79 I HN 0.534 nan 8.210 nan 0.000 0.573 80 N N 5.084 123.830 118.700 0.077 0.000 2.411 80 N HA -0.050 4.690 4.740 0.000 0.000 0.282 80 N C -0.064 175.452 175.510 0.010 0.000 1.322 80 N CA -0.089 52.983 53.050 0.036 0.000 0.943 80 N CB 0.593 39.107 38.487 0.046 0.000 1.266 80 N HN 0.412 nan 8.380 nan 0.000 0.486 81 L N 3.630 124.839 121.223 -0.023 0.000 2.479 81 L HA 0.485 4.825 4.340 0.000 0.000 0.248 81 L C 0.388 177.229 176.870 -0.047 0.000 1.205 81 L CA -0.159 54.652 54.840 -0.049 0.000 0.817 81 L CB 0.896 42.912 42.059 -0.071 0.000 1.162 81 L HN 0.570 nan 8.230 nan 0.000 0.486 82 A N 0.698 123.483 122.820 -0.060 0.000 2.242 82 A HA 0.511 4.831 4.320 0.000 0.000 0.304 82 A C 0.725 178.275 177.584 -0.057 0.000 1.100 82 A CA 0.238 52.239 52.037 -0.060 0.000 0.860 82 A CB 0.620 19.579 19.000 -0.068 0.000 1.168 82 A HN 0.838 nan 8.150 nan 0.000 0.503 83 T N -0.460 114.062 114.554 -0.053 0.000 3.046 83 T HA 0.337 4.687 4.350 0.000 0.000 0.242 83 T C 0.609 175.281 174.700 -0.046 0.000 1.018 83 T CA 1.181 63.252 62.100 -0.048 0.000 1.131 83 T CB 0.010 68.854 68.868 -0.041 0.000 0.904 83 T HN 0.884 nan 8.240 nan 0.000 0.459 84 S N -0.641 115.031 115.700 -0.046 0.000 2.611 84 S HA 0.206 4.676 4.470 0.000 0.000 0.270 84 S C -0.242 174.331 174.600 -0.045 0.000 1.131 84 S CA -0.253 57.922 58.200 -0.043 0.000 0.826 84 S CB 1.145 64.323 63.200 -0.036 0.000 1.095 84 S HN 0.205 nan 8.310 nan 0.000 0.461 85 D N 1.111 121.487 120.400 -0.041 0.000 2.263 85 D HA -0.195 4.445 4.640 0.000 0.000 0.193 85 D C 1.615 177.889 176.300 -0.043 0.000 1.013 85 D CA 2.821 56.797 54.000 -0.041 0.000 0.892 85 D CB 0.041 40.821 40.800 -0.033 0.000 0.909 85 D HN 0.483 nan 8.370 nan 0.000 0.449 86 T N -1.458 113.073 114.554 -0.039 0.000 2.812 86 T HA -0.117 4.233 4.350 0.000 0.000 0.264 86 T C 0.565 175.237 174.700 -0.048 0.000 1.042 86 T CA 0.708 62.784 62.100 -0.039 0.000 1.140 86 T CB -0.139 68.710 68.868 -0.032 0.000 0.870 86 T HN 0.210 nan 8.240 nan 0.000 0.445 87 E N 1.247 121.418 120.200 -0.049 0.000 2.113 87 E HA 0.280 4.630 4.350 0.000 0.000 0.273 87 E C -1.669 174.890 176.600 -0.068 0.000 0.924 87 E CA -0.523 55.844 56.400 -0.055 0.000 0.764 87 E CB 0.793 30.466 29.700 -0.045 0.000 1.104 87 E HN 0.152 nan 8.360 nan 0.000 0.406 88 D N 3.304 123.650 120.400 -0.089 0.000 2.389 88 D HA 0.137 4.777 4.640 0.000 0.000 0.256 88 D C -1.622 174.601 176.300 -0.129 0.000 1.239 88 D CA -0.286 53.649 54.000 -0.109 0.000 0.925 88 D CB 1.410 42.127 40.800 -0.137 0.000 1.145 88 D HN 0.210 nan 8.370 nan 0.000 0.542 89 S N 4.013 119.661 115.700 -0.086 0.000 2.429 89 S HA 0.501 4.971 4.470 0.000 0.000 0.302 89 S C -1.860 172.716 174.600 -0.040 0.000 1.115 89 S CA -1.496 56.664 58.200 -0.067 0.000 1.095 89 S CB 1.567 64.746 63.200 -0.034 0.000 0.987 89 S HN 0.235 nan 8.310 nan 0.000 0.474 90 P HA 0.236 nan 4.420 nan 0.000 0.209 90 P C 0.160 177.510 177.300 0.082 0.000 1.203 90 P CA 0.942 64.077 63.100 0.059 0.000 0.916 90 P CB -0.049 31.749 31.700 0.163 0.000 0.763 91 G N -0.105 108.750 108.800 0.092 0.000 3.055 91 G HA2 -0.144 3.816 3.960 0.000 0.000 0.654 91 G HA3 -0.144 3.816 3.960 0.000 0.000 0.654 91 G C -0.020 174.935 174.900 0.091 0.000 1.134 91 G CA -0.532 44.614 45.100 0.077 0.000 1.049 91 G HN 0.011 nan 8.290 nan 0.000 0.458 92 N N 0.891 119.642 118.700 0.086 0.000 2.731 92 N HA -0.089 4.651 4.740 0.000 0.000 0.199 92 N C 1.561 177.106 175.510 0.058 0.000 1.206 92 N CA 1.365 54.460 53.050 0.075 0.000 0.955 92 N CB -0.009 38.515 38.487 0.061 0.000 0.997 92 N HN 0.829 nan 8.380 nan 0.000 0.449 93 N N -2.505 116.232 118.700 0.061 0.000 2.194 93 N HA 0.106 4.846 4.740 0.000 0.000 0.231 93 N C 0.053 175.593 175.510 0.050 0.000 1.247 93 N CA -0.008 53.075 53.050 0.056 0.000 0.884 93 N CB 0.323 38.852 38.487 0.070 0.000 1.146 93 N HN -0.129 nan 8.380 nan 0.000 0.516 94 T N 0.362 114.954 114.554 0.063 0.000 3.040 94 T HA 0.350 4.700 4.350 0.000 0.000 0.266 94 T C 0.271 175.006 174.700 0.059 0.000 1.005 94 T CA -0.057 62.106 62.100 0.105 0.000 0.906 94 T CB 0.659 69.619 68.868 0.154 0.000 1.082 94 T HN 0.092 nan 8.240 nan 0.000 0.531 95 L N 3.926 125.157 121.223 0.013 0.000 2.301 95 L HA 0.406 4.746 4.340 0.000 0.000 0.278 95 L C -2.549 174.254 176.870 -0.112 0.000 1.022 95 L CA -2.265 52.570 54.840 -0.007 0.000 0.854 95 L CB 1.107 43.217 42.059 0.084 0.000 1.226 95 L HN -0.179 nan 8.230 nan 0.000 0.429 96 P HA 0.128 nan 4.420 nan 0.000 0.271 96 P C -0.510 176.705 177.300 -0.142 0.000 1.216 96 P CA -0.009 62.921 63.100 -0.284 0.000 0.771 96 P CB 0.987 32.392 31.700 -0.492 0.000 0.864 97 T N -0.367 114.131 114.554 -0.093 0.000 2.924 97 T HA 0.337 4.687 4.350 0.000 0.000 0.291 97 T C -0.606 174.098 174.700 0.007 0.000 1.045 97 T CA -0.774 61.335 62.100 0.016 0.000 1.015 97 T CB 0.659 69.576 68.868 0.082 0.000 1.103 97 T HN 0.223 nan 8.240 nan 0.000 0.496 98 W N 2.261 123.610 121.300 0.081 0.000 2.347 98 W HA 0.321 4.981 4.660 0.000 0.000 0.333 98 W C 0.312 176.880 176.519 0.081 0.000 1.383 98 W CA 0.307 57.704 57.345 0.087 0.000 1.283 98 W CB 0.236 29.742 29.460 0.076 0.000 1.253 98 W HN 0.588 nan 8.180 nan 0.000 0.563 99 S N 5.409 121.276 115.700 0.279 0.000 2.462 99 S HA 0.755 5.225 4.470 0.000 0.000 0.294 99 S C -0.271 174.479 174.600 0.250 0.000 1.144 99 S CA -0.913 57.412 58.200 0.207 0.000 1.088 99 S CB 1.147 64.422 63.200 0.125 0.000 1.009 99 S HN 0.432 nan 8.310 nan 0.000 0.484 100 M N 1.235 120.924 119.600 0.148 0.000 2.880 100 M HA 0.968 5.448 4.480 0.000 0.000 0.269 100 M C -1.406 174.883 176.300 -0.017 0.000 1.248 100 M CA -0.716 54.636 55.300 0.088 0.000 0.821 100 M CB 1.048 33.715 32.600 0.112 0.000 1.650 100 M HN 0.717 nan 8.290 nan 0.000 0.479 101 A N 0.392 123.160 122.820 -0.087 0.000 2.540 101 A HA 0.859 5.179 4.320 0.000 0.000 0.291 101 A C -1.999 175.429 177.584 -0.260 0.000 1.083 101 A CA -0.783 51.155 52.037 -0.166 0.000 0.650 101 A CB 1.428 20.302 19.000 -0.210 0.000 1.292 101 A HN 1.088 nan 8.150 nan 0.000 0.435 102 K N 0.980 121.186 120.400 -0.324 0.000 2.443 102 K HA 0.594 4.914 4.320 0.000 0.000 0.252 102 K C -1.615 174.773 176.600 -0.353 0.000 0.933 102 K CA -0.683 55.314 56.287 -0.484 0.000 0.792 102 K CB 1.189 33.271 32.500 -0.696 0.000 1.185 102 K HN 0.514 nan 8.250 nan 0.000 0.425 103 L N 3.824 124.849 121.223 -0.330 0.000 2.265 103 L HA 0.280 4.620 4.340 0.000 0.000 0.288 103 L C -0.095 176.636 176.870 -0.233 0.000 1.058 103 L CA -0.242 54.447 54.840 -0.253 0.000 0.809 103 L CB 0.995 42.913 42.059 -0.236 0.000 1.179 103 L HN 0.740 nan 8.230 nan 0.000 0.429 104 Q N 3.167 122.855 119.800 -0.187 0.000 2.349 104 Q HA 0.414 4.754 4.340 0.000 0.000 0.254 104 Q C -0.882 175.041 176.000 -0.128 0.000 0.980 104 Q CA -0.222 55.498 55.803 -0.138 0.000 0.924 104 Q CB 0.961 29.637 28.738 -0.104 0.000 1.209 104 Q HN 0.400 nan 8.270 nan 0.000 0.445 105 L N 6.090 127.241 121.223 -0.120 0.000 2.448 105 L HA 0.634 4.974 4.340 0.000 0.000 0.258 105 L C -1.810 175.108 176.870 0.081 0.000 1.104 105 L CA -1.983 52.766 54.840 -0.153 0.000 0.800 105 L CB 0.389 42.169 42.059 -0.465 0.000 1.241 105 L HN 0.627 nan 8.230 nan 0.000 0.472 106 P HA 0.257 nan 4.420 nan 0.000 0.302 106 P C -1.009 176.473 177.300 0.303 0.000 1.301 106 P CA -0.356 62.906 63.100 0.271 0.000 0.745 106 P CB 0.449 32.343 31.700 0.323 0.000 1.331 107 M N 0.024 119.710 119.600 0.143 0.000 2.243 107 M HA 0.318 4.798 4.480 0.000 0.000 0.324 107 M C -0.929 175.328 176.300 -0.071 0.000 1.031 107 M CA -0.780 54.541 55.300 0.036 0.000 0.949 107 M CB 1.090 33.701 32.600 0.018 0.000 1.615 107 M HN 0.078 nan 8.290 nan 0.000 0.430 108 L N 2.383 123.472 121.223 -0.223 0.000 2.416 108 L HA 0.456 4.796 4.340 0.000 0.000 0.263 108 L C 0.195 176.918 176.870 -0.244 0.000 1.065 108 L CA -0.437 54.193 54.840 -0.350 0.000 0.798 108 L CB 0.519 42.172 42.059 -0.678 0.000 1.267 108 L HN 0.566 nan 8.230 nan 0.000 0.467 109 N N 0.280 118.829 118.700 -0.253 0.000 2.371 109 N HA 0.292 5.032 4.740 0.000 0.000 0.243 109 N C -0.413 175.090 175.510 -0.011 0.000 1.287 109 N CA -0.319 52.671 53.050 -0.100 0.000 0.911 109 N CB 0.266 38.749 38.487 -0.007 0.000 1.142 109 N HN 0.607 nan 8.380 nan 0.000 0.451 110 E N -1.174 119.109 120.200 0.138 0.000 2.393 110 E HA 0.484 4.834 4.350 0.000 0.000 0.265 110 E C -1.221 175.520 176.600 0.234 0.000 0.941 110 E CA -0.778 55.754 56.400 0.220 0.000 0.801 110 E CB 1.797 31.563 29.700 0.111 0.000 1.313 110 E HN 0.393 nan 8.360 nan 0.000 0.435 111 D N 1.272 121.769 120.400 0.162 0.000 3.671 111 D HA 0.050 4.690 4.640 0.000 0.000 0.291 111 D C 0.689 177.006 176.300 0.029 0.000 1.373 111 D CA -0.045 53.991 54.000 0.059 0.000 0.753 111 D CB 0.492 41.269 40.800 -0.039 0.000 1.338 111 D HN 0.397 nan 8.370 nan 0.000 0.690 112 L N -0.740 120.512 121.223 0.048 0.000 2.357 112 L HA -0.053 4.287 4.340 0.000 0.000 0.220 112 L C 1.863 178.741 176.870 0.015 0.000 1.123 112 L CA 1.477 56.339 54.840 0.038 0.000 0.782 112 L CB -2.379 39.704 42.059 0.039 0.000 0.910 112 L HN 0.036 nan 8.230 nan 0.000 0.442 113 T N -1.239 113.317 114.554 0.003 0.000 2.523 113 T HA -0.224 4.126 4.350 0.000 0.000 0.253 113 T C 1.131 175.817 174.700 -0.024 0.000 1.139 113 T CA 1.202 63.297 62.100 -0.009 0.000 1.230 113 T CB -1.058 67.802 68.868 -0.015 0.000 0.871 113 T HN 0.492 nan 8.240 nan 0.000 0.396 114 C N 3.879 123.151 119.300 -0.048 0.000 2.518 114 C HA 0.341 4.801 4.460 0.000 0.000 0.456 114 C C 0.508 175.450 174.990 -0.080 0.000 1.016 114 C CA -1.445 57.530 59.018 -0.072 0.000 1.210 114 C CB -2.799 24.876 27.740 -0.108 0.000 1.542 114 C HN 0.606 nan 8.230 nan 0.000 0.545 115 D N 3.749 124.124 120.400 -0.041 0.000 2.877 115 D HA 0.166 4.806 4.640 0.000 0.000 0.220 115 D C 0.308 176.587 176.300 -0.035 0.000 1.089 115 D CA 1.819 55.809 54.000 -0.018 0.000 0.811 115 D CB 0.528 41.330 40.800 0.003 0.000 1.162 115 D HN 0.784 nan 8.370 nan 0.000 0.513 116 T N 2.821 117.383 114.554 0.014 0.000 2.737 116 T HA 0.400 4.750 4.350 0.000 0.000 0.312 116 T C -2.238 172.623 174.700 0.269 0.000 1.857 116 T CA -0.868 61.266 62.100 0.056 0.000 0.999 116 T CB 0.079 68.828 68.868 -0.200 0.000 1.854 116 T HN 0.406 nan 8.240 nan 0.000 0.513 117 L N 2.320 123.847 121.223 0.506 0.000 2.611 117 L HA 0.509 4.849 4.340 0.000 0.000 0.260 117 L C -1.244 175.826 176.870 0.333 0.000 0.924 117 L CA -0.539 54.573 54.840 0.454 0.000 0.901 117 L CB 2.011 44.195 42.059 0.208 0.000 1.369 117 L HN 0.859 nan 8.230 nan 0.000 0.415 118 Q N 5.328 124.906 119.800 -0.370 0.000 2.257 118 Q HA 0.704 5.044 4.340 0.000 0.000 0.255 118 Q C -1.192 174.485 176.000 -0.538 0.000 0.920 118 Q CA -0.554 54.677 55.803 -0.954 0.000 0.927 118 Q CB 1.582 29.124 28.738 -1.992 0.000 1.229 118 Q HN 0.709 nan 8.270 nan 0.000 0.433 119 M N 0.950 120.298 119.600 -0.420 0.000 2.664 119 M HA 0.461 4.941 4.480 0.000 0.000 0.279 119 M C -1.494 174.635 176.300 -0.284 0.000 1.275 119 M CA -1.045 54.052 55.300 -0.339 0.000 0.829 119 M CB 1.417 33.951 32.600 -0.111 0.000 1.727 119 M HN 0.450 nan 8.290 nan 0.000 0.459 120 W N 1.407 122.672 121.300 -0.058 0.000 2.303 120 W HA 0.306 4.966 4.660 0.000 0.000 0.318 120 W C 0.226 176.739 176.519 -0.010 0.000 1.362 120 W CA 0.232 57.556 57.345 -0.036 0.000 1.234 120 W CB 0.412 29.860 29.460 -0.020 0.000 1.248 120 W HN 0.515 nan 8.180 nan 0.000 0.546 121 E N 3.028 123.402 120.200 0.290 0.000 2.216 121 E HA 0.478 4.828 4.350 0.000 0.000 0.260 121 E C -0.791 175.907 176.600 0.164 0.000 0.880 121 E CA -0.696 55.808 56.400 0.173 0.000 0.765 121 E CB 1.267 31.031 29.700 0.107 0.000 1.174 121 E HN 0.488 nan 8.360 nan 0.000 0.417 122 A N 3.399 126.302 122.820 0.138 0.000 2.425 122 A HA 0.327 4.647 4.320 0.000 0.000 0.249 122 A C 0.526 178.177 177.584 0.111 0.000 1.084 122 A CA -0.235 51.873 52.037 0.118 0.000 0.781 122 A CB 0.916 19.987 19.000 0.119 0.000 1.019 122 A HN 0.508 nan 8.150 nan 0.000 0.490 123 V N 1.476 121.453 119.914 0.105 0.000 2.950 123 V HA 0.154 4.274 4.120 0.000 0.000 0.231 123 V C 0.976 177.131 176.094 0.102 0.000 1.205 123 V CA 1.392 63.750 62.300 0.097 0.000 1.239 123 V CB -0.062 31.813 31.823 0.085 0.000 1.050 123 V HN 1.029 nan 8.190 nan 0.000 0.498 124 S N -0.787 114.971 115.700 0.098 0.000 2.697 124 S HA 0.846 5.316 4.470 0.000 0.000 0.289 124 S C -1.135 173.528 174.600 0.106 0.000 1.149 124 S CA -0.540 57.719 58.200 0.098 0.000 0.850 124 S CB 2.421 65.664 63.200 0.073 0.000 1.151 124 S HN 0.631 nan 8.310 nan 0.000 0.491 125 V N 0.533 120.508 119.914 0.102 0.000 2.903 125 V HA 0.467 4.587 4.120 0.000 0.000 0.289 125 V C -2.087 174.038 176.094 0.051 0.000 1.355 125 V CA -0.601 61.760 62.300 0.100 0.000 0.953 125 V CB 1.833 33.766 31.823 0.184 0.000 1.102 125 V HN 1.007 nan 8.190 nan 0.000 0.435 126 K N 3.546 123.967 120.400 0.036 0.000 2.138 126 K HA 0.763 5.083 4.320 0.000 0.000 0.263 126 K C -0.578 175.996 176.600 -0.043 0.000 0.965 126 K CA -0.479 55.817 56.287 0.016 0.000 0.868 126 K CB 2.058 34.619 32.500 0.102 0.000 1.083 126 K HN 0.722 nan 8.250 nan 0.000 0.443 127 T N 1.180 115.617 114.554 -0.194 0.000 2.901 127 T HA 0.362 4.712 4.350 0.000 0.000 0.293 127 T C -1.839 172.691 174.700 -0.283 0.000 1.084 127 T CA -0.627 61.236 62.100 -0.395 0.000 1.008 127 T CB 1.466 69.704 68.868 -1.051 0.000 1.170 127 T HN 0.675 nan 8.240 nan 0.000 0.509 128 E N 1.462 121.500 120.200 -0.270 0.000 2.422 128 E HA 0.456 4.806 4.350 0.000 0.000 0.289 128 E C -1.787 174.688 176.600 -0.209 0.000 0.985 128 E CA -0.558 55.699 56.400 -0.239 0.000 0.812 128 E CB 1.792 31.368 29.700 -0.206 0.000 1.226 128 E HN 0.417 nan 8.360 nan 0.000 0.419 129 V N 3.584 123.350 119.914 -0.247 0.000 2.481 129 V HA 0.435 4.555 4.120 0.000 0.000 0.286 129 V C 0.069 176.039 176.094 -0.206 0.000 1.042 129 V CA -0.522 61.652 62.300 -0.209 0.000 0.928 129 V CB 1.344 33.001 31.823 -0.276 0.000 0.986 129 V HN 0.460 nan 8.190 nan 0.000 0.462 130 V N 1.215 121.066 119.914 -0.104 0.000 2.815 130 V HA 0.986 5.106 4.120 0.000 0.000 0.314 130 V C 0.785 176.883 176.094 0.006 0.000 1.064 130 V CA -0.156 62.142 62.300 -0.003 0.000 0.952 130 V CB 0.983 32.838 31.823 0.053 0.000 1.020 130 V HN 1.317 nan 8.190 nan 0.000 0.439 131 G N 2.216 111.152 108.800 0.226 0.000 2.164 131 G HA2 -0.214 3.746 3.960 0.000 0.000 0.212 131 G HA3 -0.214 3.746 3.960 0.000 0.000 0.212 131 G C 0.566 175.504 174.900 0.064 0.000 1.031 131 G CA 0.251 45.468 45.100 0.195 0.000 0.730 131 G HN 1.092 nan 8.290 nan 0.000 0.501 132 S N -0.390 115.243 115.700 -0.112 0.000 2.419 132 S HA 0.008 4.478 4.470 0.000 0.000 0.233 132 S C 2.596 177.224 174.600 0.048 0.000 1.016 132 S CA 1.668 59.734 58.200 -0.223 0.000 0.974 132 S CB -0.265 62.533 63.200 -0.670 0.000 0.786 132 S HN 1.407 nan 8.310 nan 0.000 0.492 133 G N 1.651 110.623 108.800 0.287 0.000 2.442 133 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 133 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 133 G C 1.493 176.449 174.900 0.093 0.000 1.141 133 G CA 1.207 46.428 45.100 0.201 0.000 0.763 133 G HN 0.571 nan 8.290 nan 0.000 0.554 134 S N 0.199 115.941 115.700 0.070 0.000 2.392 134 S HA -0.119 4.351 4.470 0.000 0.000 0.232 134 S C 1.971 176.595 174.600 0.039 0.000 1.041 134 S CA 0.988 59.212 58.200 0.040 0.000 1.026 134 S CB -0.236 62.966 63.200 0.003 0.000 0.845 134 S HN 0.099 nan 8.310 nan 0.000 0.465 135 L N 1.567 122.808 121.223 0.031 0.000 2.762 135 L HA 0.189 4.529 4.340 0.000 0.000 0.250 135 L C 1.064 177.955 176.870 0.036 0.000 1.160 135 L CA 0.804 55.664 54.840 0.033 0.000 0.951 135 L CB -1.604 40.464 42.059 0.014 0.000 1.148 135 L HN 0.454 nan 8.230 nan 0.000 0.424 136 L N -1.457 119.788 121.223 0.037 0.000 2.766 136 L HA 0.201 4.541 4.340 0.000 0.000 0.242 136 L C 0.849 177.735 176.870 0.026 0.000 1.136 136 L CA -0.120 54.744 54.840 0.040 0.000 0.933 136 L CB 0.420 42.510 42.059 0.052 0.000 1.241 136 L HN 0.136 nan 8.230 nan 0.000 0.522 137 D N 1.724 122.108 120.400 -0.028 0.000 2.338 137 D HA 0.078 4.718 4.640 0.000 0.000 0.255 137 D C 0.660 176.853 176.300 -0.178 0.000 1.237 137 D CA 0.100 53.975 54.000 -0.210 0.000 0.883 137 D CB 1.786 42.417 40.800 -0.281 0.000 1.087 137 D HN 0.045 nan 8.370 nan 0.000 0.485 138 V N 2.741 122.601 119.914 -0.089 0.000 3.214 138 V HA 0.152 4.272 4.120 0.000 0.000 0.330 138 V C 0.972 177.139 176.094 0.122 0.000 1.403 138 V CA -0.366 61.959 62.300 0.041 0.000 1.143 138 V CB -0.688 31.189 31.823 0.091 0.000 1.098 138 V HN 0.518 nan 8.190 nan 0.000 0.463 139 H N 1.412 120.512 119.070 0.050 0.000 3.505 139 H HA 0.710 5.266 4.556 0.000 0.000 0.129 139 H C 1.193 176.549 175.328 0.046 0.000 1.572 139 H CA -0.079 55.987 56.048 0.030 0.000 1.611 139 H CB -0.750 29.011 29.762 -0.001 0.000 0.783 139 H HN 0.509 nan 8.280 nan 0.000 0.769 140 G N 0.221 109.094 108.800 0.123 0.000 2.801 140 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 140 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 140 G C -0.992 173.991 174.900 0.139 0.000 1.385 140 G CA 0.045 45.177 45.100 0.053 0.000 0.894 140 G HN 0.455 nan 8.290 nan 0.000 0.562 141 F N 2.349 122.306 119.950 0.011 0.000 2.325 141 F HA 0.547 5.074 4.527 0.000 0.000 0.369 141 F C 0.465 176.252 175.800 -0.022 0.000 1.095 141 F CA -1.517 56.485 58.000 0.002 0.000 1.082 141 F CB 0.779 39.785 39.000 0.009 0.000 1.289 141 F HN 0.490 nan 8.300 nan 0.000 0.462 142 N N 2.312 121.149 118.700 0.228 0.000 2.284 142 N HA 0.266 5.006 4.740 0.000 0.000 0.289 142 N C -1.073 174.416 175.510 -0.034 0.000 1.179 142 N CA -1.069 51.997 53.050 0.027 0.000 0.774 142 N CB 1.962 40.471 38.487 0.038 0.000 1.548 142 N HN 0.241 nan 8.380 nan 0.000 0.473 143 K N 0.959 121.300 120.400 -0.099 0.000 2.543 143 K HA -0.001 4.319 4.320 0.000 0.000 0.279 143 K C -2.348 174.229 176.600 -0.037 0.000 1.001 143 K CA -0.243 55.980 56.287 -0.107 0.000 1.088 143 K CB 0.193 32.639 32.500 -0.089 0.000 0.863 143 K HN 0.308 nan 8.250 nan 0.000 0.488 144 P HA 0.163 nan 4.420 nan 0.000 0.283 144 P C 0.324 177.637 177.300 0.020 0.000 1.278 144 P CA -0.596 62.522 63.100 0.031 0.000 0.834 144 P CB 0.934 32.676 31.700 0.069 0.000 1.150 145 T N -1.204 113.371 114.554 0.036 0.000 2.565 145 T HA -0.212 4.138 4.350 0.000 0.000 0.265 145 T C 0.532 175.244 174.700 0.020 0.000 1.082 145 T CA 1.895 64.013 62.100 0.029 0.000 1.173 145 T CB -0.953 67.936 68.868 0.035 0.000 0.864 145 T HN 0.589 nan 8.240 nan 0.000 0.425 146 D N 0.771 121.185 120.400 0.022 0.000 2.249 146 D HA 0.269 4.909 4.640 0.000 0.000 0.246 146 D C 1.195 177.499 176.300 0.007 0.000 1.114 146 D CA 0.060 54.069 54.000 0.015 0.000 0.854 146 D CB 1.344 42.155 40.800 0.018 0.000 1.132 146 D HN 0.240 nan 8.370 nan 0.000 0.461 147 T N 0.368 114.920 114.554 -0.004 0.000 2.925 147 T HA -0.057 4.293 4.350 0.000 0.000 0.245 147 T C 1.939 176.627 174.700 -0.020 0.000 1.025 147 T CA 0.755 62.842 62.100 -0.021 0.000 1.149 147 T CB -0.616 68.236 68.868 -0.027 0.000 0.866 147 T HN 0.228 nan 8.240 nan 0.000 0.437 148 V N 3.861 123.768 119.914 -0.012 0.000 2.225 148 V HA -0.298 3.822 4.120 0.000 0.000 0.252 148 V C 2.326 178.417 176.094 -0.006 0.000 1.055 148 V CA 2.410 64.704 62.300 -0.010 0.000 1.032 148 V CB -0.846 30.975 31.823 -0.003 0.000 0.655 148 V HN 0.615 nan 8.190 nan 0.000 0.458 149 N N -1.103 117.599 118.700 0.003 0.000 2.461 149 N HA -0.013 4.727 4.740 0.000 0.000 0.188 149 N C 0.491 176.012 175.510 0.019 0.000 1.134 149 N CA 0.855 53.911 53.050 0.010 0.000 0.878 149 N CB 0.331 38.826 38.487 0.013 0.000 0.972 149 N HN 0.613 nan 8.380 nan 0.000 0.456 150 T N 0.648 115.211 114.554 0.014 0.000 3.860 150 T HA -0.145 4.205 4.350 0.000 0.000 0.378 150 T C -0.038 174.699 174.700 0.060 0.000 0.761 150 T CA 1.068 63.185 62.100 0.029 0.000 2.004 150 T CB -0.785 68.107 68.868 0.040 0.000 1.778 150 T HN 0.264 nan 8.240 nan 0.000 0.801 151 K N -0.527 119.900 120.400 0.046 0.000 2.349 151 K HA 0.898 5.218 4.320 0.000 0.000 0.243 151 K C 1.071 177.704 176.600 0.054 0.000 1.058 151 K CA 0.489 56.808 56.287 0.053 0.000 0.871 151 K CB 1.338 33.860 32.500 0.036 0.000 1.337 151 K HN 0.506 nan 8.250 nan 0.000 0.469 152 G N 0.134 108.965 108.800 0.052 0.000 2.947 152 G HA2 -0.154 3.806 3.960 0.000 0.000 0.251 152 G HA3 -0.154 3.806 3.960 0.000 0.000 0.251 152 G C -0.975 173.964 174.900 0.065 0.000 1.481 152 G CA -0.079 45.051 45.100 0.050 0.000 1.006 152 G HN 0.389 nan 8.290 nan 0.000 0.561 153 I N 0.878 121.490 120.570 0.070 0.000 2.689 153 I HA 0.590 4.760 4.170 0.000 0.000 0.299 153 I C 0.178 176.352 176.117 0.095 0.000 1.059 153 I CA -0.717 60.633 61.300 0.084 0.000 1.055 153 I CB 1.768 39.809 38.000 0.068 0.000 1.243 153 I HN 0.385 nan 8.210 nan 0.000 0.425 154 S N 3.140 118.911 115.700 0.119 0.000 2.681 154 S HA 0.132 4.602 4.470 0.000 0.000 0.313 154 S C 0.092 174.739 174.600 0.079 0.000 1.137 154 S CA -0.160 58.117 58.200 0.129 0.000 1.045 154 S CB -0.481 62.839 63.200 0.200 0.000 1.208 154 S HN 0.647 nan 8.310 nan 0.000 0.523 155 T N 7.198 121.787 114.554 0.057 0.000 2.288 155 T HA -0.082 4.268 4.350 0.000 0.000 0.190 155 T C -1.704 173.023 174.700 0.046 0.000 1.069 155 T CA -0.172 61.954 62.100 0.043 0.000 1.315 155 T CB -0.382 68.503 68.868 0.027 0.000 1.007 155 T HN 0.471 nan 8.240 nan 0.000 0.447 156 P HA 0.117 nan 4.420 nan 0.000 0.272 156 P C 0.174 177.511 177.300 0.061 0.000 1.248 156 P CA -0.521 62.611 63.100 0.053 0.000 0.799 156 P CB 0.531 32.256 31.700 0.043 0.000 0.997 157 V N 0.814 120.771 119.914 0.071 0.000 2.843 157 V HA 0.087 4.207 4.120 0.000 0.000 0.305 157 V C 0.889 176.999 176.094 0.027 0.000 1.065 157 V CA 0.821 63.164 62.300 0.073 0.000 1.116 157 V CB -0.131 31.740 31.823 0.080 0.000 0.968 157 V HN 0.605 nan 8.190 nan 0.000 0.487 158 E N 1.044 121.248 120.200 0.006 0.000 2.447 158 E HA 0.666 5.016 4.350 0.000 0.000 0.279 158 E C -0.318 176.183 176.600 -0.164 0.000 1.053 158 E CA -0.308 56.072 56.400 -0.033 0.000 0.840 158 E CB 2.375 32.095 29.700 0.033 0.000 1.409 158 E HN 1.077 nan 8.360 nan 0.000 0.461 159 G N 0.311 108.983 108.800 -0.215 0.000 2.423 159 G HA2 -0.096 3.864 3.960 0.000 0.000 0.684 159 G HA3 -0.096 3.864 3.960 0.000 0.000 0.684 159 G C -0.655 173.932 174.900 -0.522 0.000 1.309 159 G CA -0.576 44.237 45.100 -0.479 0.000 0.950 159 G HN 0.385 nan 8.290 nan 0.000 0.587 160 S N 0.791 116.217 115.700 -0.456 0.000 2.561 160 S HA 0.391 4.861 4.470 0.000 0.000 0.294 160 S C 0.597 174.963 174.600 -0.390 0.000 1.294 160 S CA 0.907 58.929 58.200 -0.296 0.000 1.055 160 S CB 0.484 63.709 63.200 0.042 0.000 0.819 160 S HN 0.774 nan 8.310 nan 0.000 0.503 161 Q N 1.298 120.955 119.800 -0.238 0.000 2.451 161 Q HA 0.705 5.045 4.340 0.000 0.000 0.281 161 Q C -1.661 174.298 176.000 -0.069 0.000 1.099 161 Q CA -0.970 54.718 55.803 -0.192 0.000 0.806 161 Q CB 1.978 30.607 28.738 -0.181 0.000 1.419 161 Q HN 0.643 nan 8.270 nan 0.000 0.427 162 Y N 0.678 120.729 120.300 -0.414 0.000 2.390 162 Y HA 0.355 4.905 4.550 0.000 0.000 0.324 162 Y C -1.816 173.732 175.900 -0.587 0.000 1.151 162 Y CA -0.446 57.467 58.100 -0.312 0.000 1.053 162 Y CB 1.690 40.139 38.460 -0.018 0.000 1.277 162 Y HN 0.760 nan 8.280 nan 0.000 0.432 163 H N 4.687 123.839 119.070 0.136 0.000 2.806 163 H HA 0.861 5.417 4.556 0.000 0.000 0.367 163 H C -1.420 173.957 175.328 0.081 0.000 1.136 163 H CA -0.922 55.208 56.048 0.137 0.000 1.178 163 H CB 2.258 32.064 29.762 0.073 0.000 1.718 163 H HN 0.513 nan 8.280 nan 0.000 0.540 164 V N 2.896 123.014 119.914 0.340 0.000 3.167 164 V HA 0.433 4.553 4.120 0.000 0.000 0.293 164 V C -1.448 175.004 176.094 0.597 0.000 1.379 164 V CA -0.902 61.630 62.300 0.386 0.000 1.019 164 V CB 2.879 34.904 31.823 0.336 0.000 1.115 164 V HN 0.795 nan 8.190 nan 0.000 0.442 165 F N 1.485 121.734 119.950 0.498 0.000 2.858 165 F HA 1.006 5.534 4.527 0.000 0.000 0.319 165 F C -0.857 175.292 175.800 0.582 0.000 1.166 165 F CA -0.439 57.889 58.000 0.547 0.000 0.899 165 F CB 1.195 40.474 39.000 0.464 0.000 1.332 165 F HN 1.147 nan 8.300 nan 0.000 0.461 166 A N 0.599 123.644 122.820 0.375 0.000 2.597 166 A HA 0.688 5.008 4.320 0.000 0.000 0.292 166 A C -2.467 175.365 177.584 0.414 0.000 1.057 166 A CA -0.590 51.550 52.037 0.172 0.000 0.674 166 A CB 1.381 20.437 19.000 0.093 0.000 1.278 166 A HN 1.402 nan 8.150 nan 0.000 0.416 167 V N 1.254 121.361 119.914 0.322 0.000 2.443 167 V HA 0.758 4.878 4.120 0.000 0.000 0.293 167 V C 0.623 176.821 176.094 0.173 0.000 1.021 167 V CA 0.450 62.926 62.300 0.294 0.000 0.848 167 V CB 1.344 33.378 31.823 0.352 0.000 0.998 167 V HN 1.590 nan 8.190 nan 0.000 0.424 168 G N 2.588 111.477 108.800 0.148 0.000 3.015 168 G HA2 0.608 4.568 3.960 0.000 0.000 0.281 168 G HA3 0.608 4.568 3.960 0.000 0.000 0.281 168 G C 0.320 175.290 174.900 0.116 0.000 1.386 168 G CA -0.073 45.072 45.100 0.075 0.000 0.959 168 G HN 0.855 nan 8.290 nan 0.000 0.522 169 G N -0.938 107.869 108.800 0.012 0.000 3.651 169 G HA2 0.517 4.477 3.960 0.000 0.000 0.279 169 G HA3 0.517 4.477 3.960 0.000 0.000 0.279 169 G C 0.103 174.891 174.900 -0.186 0.000 1.024 169 G CA 0.358 45.492 45.100 0.056 0.000 0.813 169 G HN 0.862 nan 8.290 nan 0.000 0.518 170 E N -0.194 119.600 120.200 -0.678 0.000 2.396 170 E HA 0.263 4.613 4.350 0.000 0.000 0.280 170 E C -3.319 172.512 176.600 -1.281 0.000 1.065 170 E CA -1.743 53.972 56.400 -1.141 0.000 0.831 170 E CB 1.359 30.768 29.700 -0.485 0.000 1.272 170 E HN -0.046 nan 8.360 nan 0.000 0.443 171 P HA -0.049 nan 4.420 nan 0.000 0.269 171 P C 0.247 177.312 177.300 -0.392 0.000 1.211 171 P CA -0.396 62.390 63.100 -0.524 0.000 0.781 171 P CB 0.709 32.254 31.700 -0.259 0.000 0.877 172 L N 2.109 123.141 121.223 -0.319 0.000 2.456 172 L HA 0.097 4.437 4.340 0.000 0.000 0.272 172 L C -0.411 176.209 176.870 -0.418 0.000 1.189 172 L CA 0.355 54.976 54.840 -0.364 0.000 0.846 172 L CB 0.046 41.844 42.059 -0.436 0.000 1.111 172 L HN 0.348 nan 8.230 nan 0.000 0.475 173 D N 4.585 124.763 120.400 -0.370 0.000 2.198 173 D HA 0.553 5.193 4.640 0.000 0.000 0.245 173 D C -0.477 175.619 176.300 -0.340 0.000 1.079 173 D CA -0.198 53.608 54.000 -0.324 0.000 0.854 173 D CB 1.677 42.342 40.800 -0.224 0.000 1.148 173 D HN 0.254 nan 8.370 nan 0.000 0.456 174 L N 1.138 122.175 121.223 -0.310 0.000 2.271 174 L HA 0.607 4.947 4.340 0.000 0.000 0.265 174 L C -0.288 176.602 176.870 0.033 0.000 1.013 174 L CA -0.897 53.830 54.840 -0.189 0.000 0.820 174 L CB 1.013 42.912 42.059 -0.267 0.000 1.352 174 L HN 0.198 nan 8.230 nan 0.000 0.443 175 Q N -0.060 119.861 119.800 0.202 0.000 2.268 175 Q HA 0.599 4.939 4.340 0.000 0.000 0.266 175 Q C -1.157 175.051 176.000 0.346 0.000 1.006 175 Q CA -0.324 55.624 55.803 0.242 0.000 0.824 175 Q CB 2.501 31.317 28.738 0.129 0.000 1.306 175 Q HN 0.861 nan 8.270 nan 0.000 0.424 176 G N 2.434 111.347 108.800 0.189 0.000 2.432 176 G HA2 0.809 4.769 3.960 0.000 0.000 0.331 176 G HA3 0.809 4.769 3.960 0.000 0.000 0.331 176 G C -1.060 173.807 174.900 -0.054 0.000 1.170 176 G CA -0.321 44.711 45.100 -0.114 0.000 0.943 176 G HN 0.444 nan 8.290 nan 0.000 0.483 177 L N 0.594 121.839 121.223 0.036 0.000 2.466 177 L HA 0.706 5.046 4.340 0.000 0.000 0.258 177 L C -0.700 176.179 176.870 0.015 0.000 0.973 177 L CA -1.011 53.819 54.840 -0.017 0.000 0.826 177 L CB 2.310 44.334 42.059 -0.059 0.000 1.372 177 L HN 0.487 nan 8.230 nan 0.000 0.409 178 V N 0.060 119.967 119.914 -0.012 0.000 3.167 178 V HA 0.558 4.678 4.120 0.000 0.000 0.310 178 V C 0.397 176.500 176.094 0.015 0.000 1.207 178 V CA 0.099 62.411 62.300 0.020 0.000 1.059 178 V CB 2.587 34.433 31.823 0.038 0.000 1.079 178 V HN 0.977 nan 8.190 nan 0.000 0.446 179 T N -0.272 114.299 114.554 0.028 0.000 4.593 179 T HA 0.103 4.453 4.350 0.000 0.000 0.208 179 T C 0.090 174.791 174.700 0.002 0.000 0.748 179 T CA 0.146 62.252 62.100 0.009 0.000 2.311 179 T CB -0.396 68.480 68.868 0.012 0.000 1.788 179 T HN 0.648 nan 8.240 nan 0.000 0.291 180 D N 1.508 121.902 120.400 -0.011 0.000 2.426 180 D HA 0.353 4.993 4.640 0.000 0.000 0.261 180 D C 1.221 177.507 176.300 -0.024 0.000 1.245 180 D CA 0.305 54.288 54.000 -0.028 0.000 0.917 180 D CB 0.909 41.678 40.800 -0.052 0.000 1.123 180 D HN 0.589 nan 8.370 nan 0.000 0.508 181 A N 5.745 128.557 122.820 -0.013 0.000 1.859 181 A HA -0.308 4.012 4.320 0.000 0.000 0.217 181 A C 2.081 179.655 177.584 -0.016 0.000 1.198 181 A CA 2.127 54.164 52.037 0.000 0.000 0.629 181 A CB -0.389 18.610 19.000 -0.002 0.000 0.830 181 A HN 0.775 nan 8.150 nan 0.000 0.446 182 R N -0.622 119.856 120.500 -0.038 0.000 2.234 182 R HA -0.193 4.147 4.340 0.000 0.000 0.241 182 R C 0.506 176.734 176.300 -0.120 0.000 1.115 182 R CA 1.593 57.657 56.100 -0.060 0.000 0.913 182 R CB -2.713 27.550 30.300 -0.061 0.000 0.911 182 R HN 0.317 nan 8.270 nan 0.000 0.430 183 T N 2.187 116.623 114.554 -0.196 0.000 2.097 183 T HA -0.096 4.254 4.350 0.000 0.000 0.243 183 T C -0.104 174.301 174.700 -0.492 0.000 1.038 183 T CA 1.129 62.984 62.100 -0.409 0.000 1.640 183 T CB -0.125 68.353 68.868 -0.650 0.000 1.030 183 T HN 0.271 nan 8.240 nan 0.000 0.404 184 K N 3.457 123.647 120.400 -0.349 0.000 2.243 184 K HA 0.195 4.515 4.320 0.000 0.000 0.232 184 K C -0.280 176.215 176.600 -0.175 0.000 1.237 184 K CA 0.058 56.224 56.287 -0.203 0.000 1.161 184 K CB -0.387 32.047 32.500 -0.110 0.000 1.505 184 K HN 0.467 nan 8.250 nan 0.000 0.271 185 Y N 1.039 121.346 120.300 0.011 0.000 2.402 185 Y HA 0.076 4.626 4.550 0.000 0.000 0.333 185 Y C 0.555 176.467 175.900 0.020 0.000 1.076 185 Y CA -0.659 57.452 58.100 0.019 0.000 1.299 185 Y CB 0.467 38.941 38.460 0.023 0.000 1.197 185 Y HN 0.136 nan 8.280 nan 0.000 0.517 186 K N 2.522 123.037 120.400 0.192 0.000 2.412 186 K HA 0.027 4.347 4.320 0.000 0.000 0.281 186 K C 0.608 177.273 176.600 0.108 0.000 1.027 186 K CA -0.028 56.324 56.287 0.109 0.000 0.989 186 K CB 0.193 32.742 32.500 0.082 0.000 0.935 186 K HN 0.644 nan 8.250 nan 0.000 0.475 187 E N 1.195 121.443 120.200 0.080 0.000 2.416 187 E HA -0.032 4.318 4.350 0.000 0.000 0.189 187 E C -0.351 176.271 176.600 0.037 0.000 1.091 187 E CA 0.046 56.484 56.400 0.065 0.000 0.889 187 E CB 0.076 29.811 29.700 0.059 0.000 1.015 187 E HN 0.407 nan 8.360 nan 0.000 0.479 188 E N -0.106 120.114 120.200 0.034 0.000 2.256 188 E HA 0.413 4.763 4.350 0.000 0.000 0.268 188 E C 0.123 176.731 176.600 0.014 0.000 0.877 188 E CA -0.009 56.400 56.400 0.016 0.000 0.757 188 E CB 1.520 31.230 29.700 0.017 0.000 1.183 188 E HN 0.134 nan 8.360 nan 0.000 0.418 189 G N 1.865 110.661 108.800 -0.005 0.000 2.137 189 G HA2 -0.096 3.864 3.960 0.000 0.000 0.237 189 G HA3 -0.096 3.864 3.960 0.000 0.000 0.237 189 G C -0.432 174.458 174.900 -0.017 0.000 1.002 189 G CA 0.089 45.185 45.100 -0.008 0.000 0.702 189 G HN 1.216 nan 8.290 nan 0.000 0.515 190 V N -1.377 118.512 119.914 -0.042 0.000 2.901 190 V HA 0.434 4.554 4.120 0.000 0.000 0.257 190 V C -0.669 175.365 176.094 -0.099 0.000 1.709 190 V CA -0.282 61.977 62.300 -0.068 0.000 0.926 190 V CB 1.854 33.669 31.823 -0.013 0.000 1.291 190 V HN 0.871 nan 8.190 nan 0.000 0.460 191 V N 6.514 126.297 119.914 -0.218 0.000 2.408 191 V HA 0.588 4.708 4.120 0.000 0.000 0.267 191 V C 0.651 176.829 176.094 0.141 0.000 1.047 191 V CA 0.434 62.610 62.300 -0.206 0.000 0.937 191 V CB 1.041 32.408 31.823 -0.762 0.000 0.999 191 V HN 1.034 nan 8.190 nan 0.000 0.472 192 T N 4.123 118.780 114.554 0.173 0.000 2.927 192 T HA 0.537 4.887 4.350 0.000 0.000 0.286 192 T C 1.287 176.180 174.700 0.322 0.000 1.040 192 T CA -0.607 61.598 62.100 0.175 0.000 1.010 192 T CB 1.598 70.468 68.868 0.004 0.000 1.177 192 T HN 0.317 nan 8.240 nan 0.000 0.546 193 I N 0.866 121.514 120.570 0.129 0.000 2.068 193 I HA -0.263 3.907 4.170 0.000 0.000 0.238 193 I C 2.543 178.764 176.117 0.174 0.000 1.046 193 I CA 1.527 62.908 61.300 0.136 0.000 1.306 193 I CB -1.233 36.752 38.000 -0.025 0.000 1.023 193 I HN 0.640 nan 8.210 nan 0.000 0.399 194 K N 1.194 121.666 120.400 0.121 0.000 2.160 194 K HA -0.159 4.161 4.320 0.000 0.000 0.206 194 K C 1.709 178.369 176.600 0.100 0.000 1.047 194 K CA 2.243 58.590 56.287 0.100 0.000 0.930 194 K CB -2.225 30.328 32.500 0.088 0.000 0.720 194 K HN 0.473 nan 8.250 nan 0.000 0.450 195 T N 0.789 115.411 114.554 0.114 0.000 3.118 195 T HA -0.053 4.297 4.350 0.000 0.000 0.269 195 T C 1.463 176.215 174.700 0.086 0.000 1.166 195 T CA 1.311 63.461 62.100 0.083 0.000 1.073 195 T CB -0.131 68.776 68.868 0.065 0.000 0.884 195 T HN 0.396 nan 8.240 nan 0.000 0.550 196 I N -1.100 119.546 120.570 0.127 0.000 4.420 196 I HA 0.230 4.400 4.170 0.000 0.000 0.292 196 I C 0.573 176.753 176.117 0.105 0.000 1.153 196 I CA 0.356 61.724 61.300 0.113 0.000 1.315 196 I CB 0.256 38.340 38.000 0.141 0.000 1.616 196 I HN -0.078 nan 8.210 nan 0.000 0.450 197 T N 2.971 117.601 114.554 0.126 0.000 2.775 197 T HA 0.074 4.424 4.350 0.000 0.000 0.281 197 T C 1.182 175.925 174.700 0.071 0.000 0.908 197 T CA -0.143 62.011 62.100 0.090 0.000 1.123 197 T CB -0.084 68.834 68.868 0.083 0.000 0.879 197 T HN 0.153 nan 8.240 nan 0.000 0.547 198 K N 3.447 123.881 120.400 0.056 0.000 2.304 198 K HA -0.133 4.187 4.320 0.000 0.000 0.204 198 K C 1.021 177.647 176.600 0.042 0.000 1.044 198 K CA 1.444 57.758 56.287 0.045 0.000 0.932 198 K CB -0.003 32.517 32.500 0.034 0.000 0.735 198 K HN 0.609 nan 8.250 nan 0.000 0.468 199 K N 0.205 120.631 120.400 0.043 0.000 2.918 199 K HA 0.123 4.443 4.320 0.000 0.000 0.318 199 K C 0.567 177.193 176.600 0.043 0.000 0.995 199 K CA -0.487 55.822 56.287 0.037 0.000 1.187 199 K CB 0.378 32.897 32.500 0.031 0.000 1.413 199 K HN -0.119 nan 8.250 nan 0.000 0.556 200 D N -0.317 120.105 120.400 0.037 0.000 2.592 200 D HA 0.240 4.880 4.640 0.000 0.000 0.259 200 D C 0.187 176.509 176.300 0.037 0.000 1.144 200 D CA -0.456 53.568 54.000 0.040 0.000 1.080 200 D CB 0.796 41.616 40.800 0.032 0.000 1.225 200 D HN 0.180 nan 8.370 nan 0.000 0.619 201 M N 0.429 120.053 119.600 0.039 0.000 2.245 201 M HA 0.141 4.621 4.480 0.000 0.000 0.312 201 M C -0.091 176.219 176.300 0.017 0.000 1.070 201 M CA 0.382 55.700 55.300 0.031 0.000 1.162 201 M CB 0.433 33.053 32.600 0.033 0.000 1.448 201 M HN 0.110 nan 8.290 nan 0.000 0.446 202 V N 0.835 120.755 119.914 0.011 0.000 3.178 202 V HA 0.191 4.311 4.120 0.000 0.000 0.302 202 V C 0.651 176.745 176.094 0.001 0.000 1.262 202 V CA -1.010 61.294 62.300 0.006 0.000 1.030 202 V CB 1.902 33.729 31.823 0.007 0.000 1.074 202 V HN 0.876 nan 8.190 nan 0.000 0.438 203 N N 1.838 120.537 118.700 -0.002 0.000 2.149 203 N HA -0.194 4.546 4.740 0.000 0.000 0.188 203 N C 1.159 176.665 175.510 -0.006 0.000 1.019 203 N CA 1.822 54.869 53.050 -0.005 0.000 0.857 203 N CB -0.332 38.151 38.487 -0.006 0.000 0.997 203 N HN 0.780 nan 8.380 nan 0.000 0.426 204 K N 0.264 120.662 120.400 -0.003 0.000 2.057 204 K HA -0.109 4.211 4.320 0.000 0.000 0.207 204 K C 1.338 177.934 176.600 -0.007 0.000 1.049 204 K CA 1.684 57.968 56.287 -0.004 0.000 0.931 204 K CB -0.137 32.363 32.500 0.000 0.000 0.714 204 K HN 0.164 nan 8.250 nan 0.000 0.440 205 D N 0.745 121.141 120.400 -0.007 0.000 2.123 205 D HA -0.226 4.414 4.640 0.000 0.000 0.196 205 D C 1.816 178.101 176.300 -0.024 0.000 0.992 205 D CA 1.107 55.097 54.000 -0.017 0.000 0.833 205 D CB -0.287 40.502 40.800 -0.019 0.000 0.954 205 D HN 0.274 nan 8.370 nan 0.000 0.455 206 Q N 0.439 120.230 119.800 -0.016 0.000 2.308 206 Q HA -0.157 4.183 4.340 0.000 0.000 0.209 206 Q C 1.567 177.554 176.000 -0.021 0.000 0.985 206 Q CA 1.609 57.403 55.803 -0.015 0.000 0.881 206 Q CB 0.252 28.984 28.738 -0.010 0.000 0.917 206 Q HN 0.407 nan 8.270 nan 0.000 0.443 207 V N -3.548 116.353 119.914 -0.021 0.000 3.159 207 V HA 0.359 4.479 4.120 0.000 0.000 0.234 207 V C 0.221 176.299 176.094 -0.027 0.000 1.313 207 V CA 0.000 62.285 62.300 -0.026 0.000 1.271 207 V CB 0.832 32.643 31.823 -0.019 0.000 1.053 207 V HN 0.161 nan 8.190 nan 0.000 0.476 208 L N 1.926 123.139 121.223 -0.018 0.000 2.847 208 L HA 0.560 4.900 4.340 0.000 0.000 0.243 208 L C -1.544 175.325 176.870 -0.002 0.000 0.978 208 L CA -0.068 54.764 54.840 -0.012 0.000 1.030 208 L CB 1.067 43.120 42.059 -0.011 0.000 1.351 208 L HN 0.276 nan 8.230 nan 0.000 0.512 209 N N 4.876 123.577 118.700 0.002 0.000 2.500 209 N HA 0.463 5.203 4.740 0.000 0.000 0.236 209 N C -2.009 173.517 175.510 0.026 0.000 1.022 209 N CA -2.152 50.905 53.050 0.012 0.000 0.935 209 N CB 1.720 40.213 38.487 0.010 0.000 1.147 209 N HN 0.264 nan 8.380 nan 0.000 0.512 210 P HA -0.084 nan 4.420 nan 0.000 0.226 210 P C 0.559 177.878 177.300 0.032 0.000 1.146 210 P CA 0.738 63.852 63.100 0.023 0.000 0.773 210 P CB 0.315 32.023 31.700 0.014 0.000 0.772 211 I N -1.747 118.845 120.570 0.037 0.000 2.385 211 I HA -0.061 4.109 4.170 0.000 0.000 0.244 211 I C 1.090 177.253 176.117 0.076 0.000 1.089 211 I CA 1.051 62.379 61.300 0.046 0.000 1.410 211 I CB -1.282 36.742 38.000 0.041 0.000 1.117 211 I HN -0.297 nan 8.210 nan 0.000 0.429 212 S N 3.520 119.271 115.700 0.085 0.000 3.902 212 S HA 0.031 4.501 4.470 0.000 0.000 0.176 212 S C 0.104 174.845 174.600 0.235 0.000 1.153 212 S CA 0.251 58.534 58.200 0.138 0.000 0.954 212 S CB -1.141 62.086 63.200 0.045 0.000 1.530 212 S HN 0.144 nan 8.310 nan 0.000 0.445 213 K N 1.703 122.231 120.400 0.212 0.000 2.292 213 K HA 0.751 5.071 4.320 0.000 0.000 0.257 213 K C -0.053 176.616 176.600 0.116 0.000 0.940 213 K CA -0.393 55.995 56.287 0.169 0.000 0.811 213 K CB 2.140 34.675 32.500 0.059 0.000 1.120 213 K HN 0.318 nan 8.250 nan 0.000 0.428 214 A N 2.411 125.219 122.820 -0.021 0.000 2.464 214 A HA 0.759 5.079 4.320 0.000 0.000 0.268 214 A C -0.798 176.570 177.584 -0.360 0.000 1.244 214 A CA -0.549 51.311 52.037 -0.296 0.000 0.871 214 A CB 1.328 19.802 19.000 -0.876 0.000 1.400 214 A HN 0.512 nan 8.150 nan 0.000 0.455 215 K N -0.226 119.904 120.400 -0.450 0.000 2.444 215 K HA 0.407 4.727 4.320 0.000 0.000 0.252 215 K C -0.981 175.208 176.600 -0.686 0.000 0.993 215 K CA -0.684 55.341 56.287 -0.437 0.000 0.847 215 K CB 1.908 34.251 32.500 -0.261 0.000 1.340 215 K HN 0.500 nan 8.250 nan 0.000 0.446 216 L N 3.752 124.607 121.223 -0.613 0.000 2.968 216 L HA 0.002 4.342 4.340 0.000 0.000 0.235 216 L C 0.787 177.483 176.870 -0.291 0.000 1.323 216 L CA 0.313 54.733 54.840 -0.700 0.000 1.159 216 L CB -0.464 41.271 42.059 -0.539 0.000 1.523 216 L HN 0.663 nan 8.230 nan 0.000 0.468 217 D N -0.267 120.040 120.400 -0.156 0.000 2.221 217 D HA -0.218 4.422 4.640 0.000 0.000 0.204 217 D C 1.142 177.507 176.300 0.109 0.000 0.982 217 D CA 1.149 55.161 54.000 0.021 0.000 0.857 217 D CB 0.364 41.183 40.800 0.032 0.000 0.934 217 D HN 0.244 nan 8.370 nan 0.000 0.475 218 K N 0.173 120.757 120.400 0.307 0.000 3.736 218 K HA 0.420 4.740 4.320 0.000 0.000 0.223 218 K C -0.489 176.230 176.600 0.198 0.000 1.121 218 K CA -0.212 56.230 56.287 0.258 0.000 1.731 218 K CB 0.126 32.693 32.500 0.112 0.000 2.462 218 K HN 0.090 nan 8.250 nan 0.000 0.657 219 D N -3.312 117.207 120.400 0.198 0.000 2.540 219 D HA 0.258 4.898 4.640 0.000 0.000 0.201 219 D C -0.327 176.045 176.300 0.121 0.000 0.980 219 D CA 0.766 54.862 54.000 0.161 0.000 0.896 219 D CB 0.065 40.919 40.800 0.090 0.000 3.727 219 D HN 0.498 nan 8.370 nan 0.000 0.466 220 G N 2.482 111.371 108.800 0.148 0.000 2.233 220 G HA2 -0.319 3.641 3.960 0.000 0.000 0.270 220 G HA3 -0.319 3.641 3.960 0.000 0.000 0.270 220 G C 0.653 175.599 174.900 0.077 0.000 1.011 220 G CA 1.253 46.415 45.100 0.103 0.000 0.762 220 G HN 0.504 nan 8.290 nan 0.000 0.511 221 M N -2.086 117.573 119.600 0.099 0.000 2.429 221 M HA 0.431 4.911 4.480 0.000 0.000 0.230 221 M C 0.170 176.441 176.300 -0.049 0.000 1.469 221 M CA 0.187 55.461 55.300 -0.043 0.000 1.097 221 M CB 0.607 33.073 32.600 -0.223 0.000 1.490 221 M HN 0.119 nan 8.290 nan 0.000 0.556 222 Y N 2.686 123.018 120.300 0.054 0.000 2.393 222 Y HA 0.383 4.933 4.550 0.000 0.000 0.338 222 Y C -2.163 173.945 175.900 0.345 0.000 1.029 222 Y CA -2.752 55.407 58.100 0.099 0.000 1.239 222 Y CB -0.508 37.765 38.460 -0.311 0.000 1.170 222 Y HN 0.122 nan 8.280 nan 0.000 0.515 223 P HA 0.064 nan 4.420 nan 0.000 0.278 223 P C 0.489 177.984 177.300 0.325 0.000 1.238 223 P CA -0.256 63.001 63.100 0.262 0.000 0.794 223 P CB 2.078 33.834 31.700 0.094 0.000 0.955 224 V N 1.859 121.806 119.914 0.056 0.000 2.515 224 V HA -0.197 3.923 4.120 0.000 0.000 0.250 224 V C 2.508 178.539 176.094 -0.104 0.000 1.058 224 V CA 1.826 64.060 62.300 -0.111 0.000 1.064 224 V CB -1.646 29.850 31.823 -0.545 0.000 0.675 224 V HN 0.628 nan 8.190 nan 0.000 0.461 225 E N 0.311 120.482 120.200 -0.048 0.000 2.284 225 E HA -0.230 4.120 4.350 0.000 0.000 0.200 225 E C 1.886 178.464 176.600 -0.037 0.000 1.008 225 E CA 1.844 58.248 56.400 0.006 0.000 0.829 225 E CB -0.036 29.720 29.700 0.094 0.000 0.744 225 E HN 0.720 nan 8.360 nan 0.000 0.491 226 I N -1.798 118.676 120.570 -0.161 0.000 3.812 226 I HA 0.088 4.258 4.170 0.000 0.000 0.292 226 I C 0.197 175.937 176.117 -0.628 0.000 1.206 226 I CA -0.271 60.783 61.300 -0.410 0.000 1.370 226 I CB 0.116 37.656 38.000 -0.766 0.000 1.328 226 I HN 0.015 nan 8.210 nan 0.000 0.453 227 W N 2.298 123.451 121.300 -0.244 0.000 2.376 227 W HA 0.443 5.103 4.660 0.000 0.000 0.322 227 W C -0.024 176.152 176.519 -0.573 0.000 1.160 227 W CA -0.166 56.996 57.345 -0.303 0.000 1.218 227 W CB 0.521 29.906 29.460 -0.125 0.000 1.205 227 W HN -0.040 nan 8.180 nan 0.000 0.559 228 H N 1.514 120.777 119.070 0.320 0.000 2.895 228 H HA 0.249 4.805 4.556 0.000 0.000 0.373 228 H C -2.434 172.884 175.328 -0.017 0.000 1.174 228 H CA -2.280 53.904 56.048 0.226 0.000 1.144 228 H CB 1.694 31.575 29.762 0.198 0.000 1.793 228 H HN 0.053 nan 8.280 nan 0.000 0.551 229 P HA -0.054 nan 4.420 nan 0.000 0.265 229 P C -0.287 176.861 177.300 -0.252 0.000 1.222 229 P CA 0.320 63.156 63.100 -0.439 0.000 0.767 229 P CB 0.488 31.652 31.700 -0.893 0.000 0.801 230 D N 5.565 125.837 120.400 -0.214 0.000 2.249 230 D HA 0.204 4.844 4.640 0.000 0.000 0.246 230 D C -2.026 174.225 176.300 -0.080 0.000 1.114 230 D CA -2.706 51.244 54.000 -0.083 0.000 0.854 230 D CB 0.533 41.305 40.800 -0.048 0.000 1.132 230 D HN 0.193 nan 8.370 nan 0.000 0.461 231 P HA 0.208 nan 4.420 nan 0.000 0.252 231 P C -0.549 176.752 177.300 0.002 0.000 1.727 231 P CA -0.362 62.758 63.100 0.035 0.000 1.134 231 P CB 0.222 31.965 31.700 0.072 0.000 1.876 232 A N 4.196 127.002 122.820 -0.025 0.000 2.466 232 A HA 0.060 4.380 4.320 0.000 0.000 0.238 232 A C 1.628 179.201 177.584 -0.018 0.000 1.074 232 A CA -0.080 51.938 52.037 -0.031 0.000 0.774 232 A CB 0.400 19.367 19.000 -0.055 0.000 1.015 232 A HN 0.386 nan 8.150 nan 0.000 0.498 233 K N 1.458 121.848 120.400 -0.017 0.000 2.077 233 K HA -0.181 4.139 4.320 0.000 0.000 0.213 233 K C 0.276 176.867 176.600 -0.015 0.000 1.051 233 K CA 2.124 58.404 56.287 -0.013 0.000 0.929 233 K CB -0.342 32.149 32.500 -0.015 0.000 0.715 233 K HN 0.549 nan 8.250 nan 0.000 0.451 234 N N -0.038 118.648 118.700 -0.023 0.000 2.312 234 N HA 0.454 5.194 4.740 0.000 0.000 0.296 234 N C -1.560 173.930 175.510 -0.034 0.000 1.193 234 N CA -0.694 52.341 53.050 -0.025 0.000 0.773 234 N CB 2.147 40.618 38.487 -0.027 0.000 1.435 234 N HN 0.222 nan 8.380 nan 0.000 0.484 235 E N -0.438 119.743 120.200 -0.032 0.000 2.378 235 E HA 0.321 4.671 4.350 0.000 0.000 0.283 235 E C -1.237 175.343 176.600 -0.034 0.000 0.979 235 E CA -0.307 56.069 56.400 -0.041 0.000 0.795 235 E CB 1.196 30.882 29.700 -0.022 0.000 1.221 235 E HN 0.446 nan 8.360 nan 0.000 0.428 236 N N 0.997 119.668 118.700 -0.050 0.000 2.291 236 N HA 0.244 4.984 4.740 0.000 0.000 0.244 236 N C -1.461 174.031 175.510 -0.031 0.000 1.216 236 N CA 0.197 53.226 53.050 -0.035 0.000 0.879 236 N CB 0.869 39.330 38.487 -0.042 0.000 1.167 236 N HN 0.395 nan 8.380 nan 0.000 0.515 237 T N -1.048 113.485 114.554 -0.034 0.000 2.930 237 T HA 0.599 4.949 4.350 0.000 0.000 0.290 237 T C -0.528 174.176 174.700 0.007 0.000 1.052 237 T CA -0.860 61.231 62.100 -0.015 0.000 1.017 237 T CB 2.139 70.967 68.868 -0.066 0.000 1.137 237 T HN -0.126 nan 8.240 nan 0.000 0.511 238 R N 0.715 121.211 120.500 -0.006 0.000 2.686 238 R HA 0.650 4.990 4.340 0.000 0.000 0.283 238 R C -1.544 174.541 176.300 -0.358 0.000 0.978 238 R CA -0.807 55.192 56.100 -0.169 0.000 0.897 238 R CB 2.135 32.388 30.300 -0.077 0.000 1.192 238 R HN 0.949 nan 8.270 nan 0.000 0.457 239 Y N -0.218 119.439 120.300 -1.071 0.000 2.689 239 Y HA 0.792 5.342 4.550 0.000 0.000 0.333 239 Y C -1.561 173.356 175.900 -1.639 0.000 1.208 239 Y CA -1.625 55.750 58.100 -1.208 0.000 1.055 239 Y CB 1.220 39.392 38.460 -0.480 0.000 1.304 239 Y HN 0.447 nan 8.280 nan 0.000 0.455 240 F N -1.089 118.702 119.950 -0.264 0.000 2.900 240 F HA 0.912 5.439 4.527 0.000 0.000 0.321 240 F C -0.108 175.705 175.800 0.022 0.000 1.160 240 F CA -1.243 56.657 58.000 -0.167 0.000 0.890 240 F CB 1.109 39.997 39.000 -0.187 0.000 1.334 240 F HN 1.185 nan 8.300 nan 0.000 0.459 241 G N 0.548 109.526 108.800 0.296 0.000 2.343 241 G HA2 0.492 4.452 3.960 0.000 0.000 0.289 241 G HA3 0.492 4.452 3.960 0.000 0.000 0.289 241 G C -2.442 172.483 174.900 0.043 0.000 1.295 241 G CA -0.486 44.718 45.100 0.173 0.000 0.869 241 G HN 1.641 nan 8.290 nan 0.000 0.522 242 N N -2.161 116.494 118.700 -0.075 0.000 2.504 242 N HA 0.538 5.278 4.740 0.000 0.000 0.268 242 N C -1.461 173.990 175.510 -0.098 0.000 1.184 242 N CA -0.976 52.040 53.050 -0.055 0.000 0.875 242 N CB 2.198 40.693 38.487 0.013 0.000 1.630 242 N HN 0.886 nan 8.380 nan 0.000 0.486 243 Y N 1.158 121.393 120.300 -0.109 0.000 2.320 243 Y HA 0.589 5.139 4.550 0.000 0.000 0.324 243 Y C -0.927 174.993 175.900 0.033 0.000 1.190 243 Y CA -0.082 58.030 58.100 0.020 0.000 1.215 243 Y CB 1.766 40.315 38.460 0.148 0.000 1.221 243 Y HN 0.660 nan 8.280 nan 0.000 0.486 244 T N 5.323 119.375 114.554 -0.837 0.000 3.198 244 T HA 0.387 4.737 4.350 0.000 0.000 0.352 244 T C 0.162 174.293 174.700 -0.948 0.000 1.197 244 T CA -0.420 61.264 62.100 -0.693 0.000 1.427 244 T CB 0.092 68.779 68.868 -0.301 0.000 0.983 244 T HN 1.021 nan 8.240 nan 0.000 0.560 245 G N 0.693 108.655 108.800 -1.396 0.000 2.667 245 G HA2 0.627 4.587 3.960 0.000 0.000 0.250 245 G HA3 0.627 4.587 3.960 0.000 0.000 0.250 245 G C 0.374 175.175 174.900 -0.165 0.000 1.212 245 G CA 0.300 45.038 45.100 -0.603 0.000 0.874 245 G HN 1.116 nan 8.290 nan 0.000 0.561 246 G N -1.668 107.153 108.800 0.034 0.000 2.362 246 G HA2 0.375 4.335 3.960 0.000 0.000 0.656 246 G HA3 0.375 4.335 3.960 0.000 0.000 0.656 246 G C 0.447 175.418 174.900 0.118 0.000 1.376 246 G CA 0.703 45.829 45.100 0.042 0.000 0.971 246 G HN 1.429 nan 8.290 nan 0.000 0.636 247 T N -3.587 111.036 114.554 0.116 0.000 3.021 247 T HA 0.136 4.486 4.350 0.000 0.000 0.245 247 T C 2.310 177.125 174.700 0.191 0.000 1.028 247 T CA 2.457 64.671 62.100 0.188 0.000 1.139 247 T CB -0.249 68.673 68.868 0.089 0.000 0.884 247 T HN 1.605 nan 8.240 nan 0.000 0.457 248 T N -0.713 113.900 114.554 0.098 0.000 3.015 248 T HA 0.155 4.505 4.350 0.000 0.000 0.250 248 T C 0.900 175.612 174.700 0.021 0.000 1.057 248 T CA 0.022 62.166 62.100 0.073 0.000 1.066 248 T CB -0.960 67.940 68.868 0.054 0.000 0.959 248 T HN 0.277 nan 8.240 nan 0.000 0.488 249 T N 4.845 119.396 114.554 -0.005 0.000 2.288 249 T HA -0.004 4.346 4.350 0.000 0.000 0.190 249 T C -2.490 172.174 174.700 -0.060 0.000 1.069 249 T CA -0.092 61.980 62.100 -0.046 0.000 1.315 249 T CB -0.242 68.577 68.868 -0.082 0.000 1.007 249 T HN 0.312 nan 8.240 nan 0.000 0.447 250 P HA 0.238 nan 4.420 nan 0.000 0.271 250 P C -2.322 174.948 177.300 -0.050 0.000 1.216 250 P CA -1.375 61.702 63.100 -0.038 0.000 0.771 250 P CB 0.219 31.905 31.700 -0.024 0.000 0.864 251 P HA 0.158 nan 4.420 nan 0.000 0.275 251 P C -1.052 176.223 177.300 -0.043 0.000 1.227 251 P CA 0.091 63.165 63.100 -0.043 0.000 0.781 251 P CB 0.600 32.277 31.700 -0.039 0.000 0.906 252 V N 2.480 122.369 119.914 -0.042 0.000 2.841 252 V HA 0.649 4.769 4.120 0.000 0.000 0.310 252 V C -0.342 175.685 176.094 -0.112 0.000 1.090 252 V CA -0.647 61.612 62.300 -0.067 0.000 0.930 252 V CB 1.845 33.635 31.823 -0.055 0.000 1.014 252 V HN 0.382 nan 8.190 nan 0.000 0.425 253 L N 1.309 122.433 121.223 -0.166 0.000 2.510 253 L HA 0.670 5.010 4.340 0.000 0.000 0.252 253 L C -1.035 175.674 176.870 -0.269 0.000 1.091 253 L CA -0.317 54.361 54.840 -0.269 0.000 0.888 253 L CB 2.584 44.410 42.059 -0.388 0.000 1.507 253 L HN 0.565 nan 8.230 nan 0.000 0.407 254 Q N 1.229 120.825 119.800 -0.341 0.000 2.849 254 Q HA 0.348 4.688 4.340 0.000 0.000 0.289 254 Q C -1.251 174.638 176.000 -0.185 0.000 1.012 254 Q CA -0.285 55.374 55.803 -0.241 0.000 0.899 254 Q CB 0.317 28.944 28.738 -0.184 0.000 1.235 254 Q HN 0.277 nan 8.270 nan 0.000 0.457 255 F N 1.466 121.346 119.950 -0.118 0.000 2.526 255 F HA 0.101 4.628 4.527 0.000 0.000 0.327 255 F C 0.809 176.539 175.800 -0.116 0.000 1.271 255 F CA 0.655 58.583 58.000 -0.120 0.000 0.992 255 F CB -0.029 38.910 39.000 -0.101 0.000 1.284 255 F HN -0.036 nan 8.300 nan 0.000 0.635 256 T N 2.782 117.394 114.554 0.096 0.000 3.291 256 T HA 0.131 4.481 4.350 0.000 0.000 0.344 256 T C 0.687 175.358 174.700 -0.048 0.000 1.293 256 T CA -0.797 61.307 62.100 0.006 0.000 1.108 256 T CB 0.820 69.683 68.868 -0.009 0.000 1.231 256 T HN 0.374 nan 8.240 nan 0.000 0.474 257 N N 2.492 121.159 118.700 -0.056 0.000 2.022 257 N HA -0.118 4.622 4.740 0.000 0.000 0.195 257 N C 1.816 177.299 175.510 -0.044 0.000 1.063 257 N CA 3.132 56.141 53.050 -0.069 0.000 0.851 257 N CB -0.909 37.539 38.487 -0.064 0.000 1.050 257 N HN 0.837 nan 8.380 nan 0.000 0.425 258 T N 2.476 117.009 114.554 -0.034 0.000 2.654 258 T HA -0.241 4.109 4.350 0.000 0.000 0.251 258 T C 1.053 175.743 174.700 -0.016 0.000 1.163 258 T CA 1.997 64.083 62.100 -0.024 0.000 1.136 258 T CB -1.060 67.794 68.868 -0.024 0.000 0.839 258 T HN 0.389 nan 8.240 nan 0.000 0.466 259 L N 0.652 121.861 121.223 -0.024 0.000 2.344 259 L HA 0.709 5.049 4.340 0.000 0.000 0.272 259 L C -0.222 176.638 176.870 -0.017 0.000 1.035 259 L CA -0.724 54.104 54.840 -0.021 0.000 0.807 259 L CB 0.678 42.718 42.059 -0.032 0.000 1.237 259 L HN 0.060 nan 8.230 nan 0.000 0.442 260 T N 0.386 114.937 114.554 -0.006 0.000 2.950 260 T HA 0.679 5.029 4.350 0.000 0.000 0.288 260 T C -0.050 174.652 174.700 0.003 0.000 1.035 260 T CA -0.402 61.702 62.100 0.007 0.000 1.028 260 T CB 2.003 70.886 68.868 0.024 0.000 1.109 260 T HN 0.723 nan 8.240 nan 0.000 0.514 261 T N 1.394 115.961 114.554 0.021 0.000 2.912 261 T HA 0.515 4.865 4.350 0.000 0.000 0.299 261 T C -0.581 174.171 174.700 0.087 0.000 1.052 261 T CA -0.637 61.483 62.100 0.033 0.000 0.996 261 T CB 1.336 70.205 68.868 0.003 0.000 1.070 261 T HN 0.465 nan 8.240 nan 0.000 0.465 262 V N 4.413 124.384 119.914 0.095 0.000 2.364 262 V HA 0.295 4.415 4.120 0.000 0.000 0.272 262 V C 1.379 177.565 176.094 0.152 0.000 1.036 262 V CA -0.524 61.843 62.300 0.113 0.000 0.880 262 V CB 0.559 32.433 31.823 0.085 0.000 0.991 262 V HN 0.852 nan 8.190 nan 0.000 0.460 263 L N 3.295 124.611 121.223 0.154 0.000 2.291 263 L HA 0.044 4.384 4.340 0.000 0.000 0.214 263 L C 1.016 177.951 176.870 0.109 0.000 1.120 263 L CA 0.380 55.314 54.840 0.157 0.000 0.799 263 L CB -0.240 41.912 42.059 0.155 0.000 0.925 263 L HN 0.447 nan 8.230 nan 0.000 0.446 264 L N 2.095 123.375 121.223 0.094 0.000 2.640 264 L HA -0.114 4.226 4.340 0.000 0.000 0.280 264 L C 0.686 177.592 176.870 0.060 0.000 1.229 264 L CA 0.681 55.564 54.840 0.071 0.000 0.919 264 L CB -0.188 41.908 42.059 0.062 0.000 1.168 264 L HN 0.213 nan 8.230 nan 0.000 0.496 265 D N 2.472 122.901 120.400 0.048 0.000 2.423 265 D HA 0.025 4.665 4.640 0.000 0.000 0.255 265 D C 0.671 176.988 176.300 0.029 0.000 1.174 265 D CA -0.360 53.661 54.000 0.034 0.000 1.008 265 D CB 0.485 41.301 40.800 0.027 0.000 1.101 265 D HN 0.598 nan 8.370 nan 0.000 0.516 266 E N -0.762 119.450 120.200 0.020 0.000 2.273 266 E HA -0.172 4.178 4.350 0.000 0.000 0.198 266 E C 0.834 177.445 176.600 0.018 0.000 1.002 266 E CA 1.013 57.423 56.400 0.017 0.000 0.828 266 E CB -0.040 29.666 29.700 0.010 0.000 0.747 266 E HN 0.373 nan 8.360 nan 0.000 0.491 267 N N -0.596 118.116 118.700 0.020 0.000 2.205 267 N HA 0.086 4.826 4.740 0.000 0.000 0.201 267 N C -0.020 175.506 175.510 0.027 0.000 1.128 267 N CA 0.737 53.800 53.050 0.021 0.000 0.867 267 N CB 1.664 40.161 38.487 0.018 0.000 0.996 267 N HN 0.146 nan 8.380 nan 0.000 0.503 268 G N 0.693 109.512 108.800 0.031 0.000 2.799 268 G HA2 -0.159 3.801 3.960 0.000 0.000 0.271 268 G HA3 -0.159 3.801 3.960 0.000 0.000 0.271 268 G C 0.175 175.100 174.900 0.042 0.000 1.067 268 G CA 0.172 45.294 45.100 0.037 0.000 1.251 268 G HN 0.161 nan 8.290 nan 0.000 0.560 269 V N 0.431 120.373 119.914 0.045 0.000 3.339 269 V HA 0.634 4.754 4.120 0.000 0.000 0.201 269 V C 2.080 178.209 176.094 0.058 0.000 1.489 269 V CA 1.947 64.276 62.300 0.049 0.000 1.228 269 V CB -0.100 31.747 31.823 0.041 0.000 1.152 269 V HN 2.610 nan 8.190 nan 0.000 0.519 270 G N 1.577 110.410 108.800 0.056 0.000 2.601 270 G HA2 -0.156 3.804 3.960 0.000 0.000 0.252 270 G HA3 -0.156 3.804 3.960 0.000 0.000 0.252 270 G C -2.958 171.981 174.900 0.065 0.000 1.294 270 G CA -0.018 45.124 45.100 0.069 0.000 0.912 270 G HN 0.412 nan 8.290 nan 0.000 0.574 271 P HA 0.743 nan 4.420 nan 0.000 0.284 271 P C -0.642 176.709 177.300 0.085 0.000 1.287 271 P CA -0.682 62.461 63.100 0.071 0.000 0.824 271 P CB 0.921 32.668 31.700 0.078 0.000 1.180 272 L N -0.317 120.953 121.223 0.078 0.000 2.401 272 L HA 0.456 4.796 4.340 0.000 0.000 0.266 272 L C -0.848 176.087 176.870 0.108 0.000 0.991 272 L CA -0.397 54.500 54.840 0.095 0.000 0.818 272 L CB 1.497 43.596 42.059 0.067 0.000 1.321 272 L HN 0.331 nan 8.230 nan 0.000 0.413 273 C N 1.659 121.053 119.300 0.157 0.000 2.281 273 C HA 0.396 4.856 4.460 0.000 0.000 0.336 273 C C 0.628 175.712 174.990 0.157 0.000 1.217 273 C CA -1.129 57.997 59.018 0.180 0.000 1.730 273 C CB -0.800 27.081 27.740 0.235 0.000 2.338 273 C HN 0.650 nan 8.230 nan 0.000 0.521 274 K N 2.161 122.636 120.400 0.126 0.000 2.295 274 K HA 0.498 4.818 4.320 0.000 0.000 0.270 274 K C 1.149 177.837 176.600 0.147 0.000 1.011 274 K CA 1.137 57.489 56.287 0.108 0.000 0.953 274 K CB 0.554 33.087 32.500 0.055 0.000 0.956 274 K HN 1.032 nan 8.250 nan 0.000 0.477 275 G N 1.906 110.779 108.800 0.122 0.000 2.550 275 G HA2 -0.272 3.688 3.960 0.000 0.000 0.277 275 G HA3 -0.272 3.688 3.960 0.000 0.000 0.277 275 G C -0.351 174.630 174.900 0.135 0.000 1.190 275 G CA -0.055 45.112 45.100 0.112 0.000 0.971 275 G HN 0.617 nan 8.290 nan 0.000 0.559 276 E N 0.990 121.274 120.200 0.141 0.000 3.306 276 E HA 0.406 4.756 4.350 0.000 0.000 0.197 276 E C 0.671 177.351 176.600 0.132 0.000 0.980 276 E CA 0.446 56.967 56.400 0.202 0.000 1.259 276 E CB 0.446 30.273 29.700 0.211 0.000 1.112 276 E HN 0.951 nan 8.360 nan 0.000 0.458 277 G N 0.939 109.831 108.800 0.153 0.000 2.338 277 G HA2 0.480 4.440 3.960 0.000 0.000 0.298 277 G HA3 0.480 4.440 3.960 0.000 0.000 0.298 277 G C -0.515 174.476 174.900 0.152 0.000 1.140 277 G CA -0.406 44.751 45.100 0.094 0.000 0.860 277 G HN 0.166 nan 8.290 nan 0.000 0.470 278 L N 2.870 124.054 121.223 -0.064 0.000 2.319 278 L HA 0.459 4.799 4.340 0.000 0.000 0.281 278 L C -1.179 175.638 176.870 -0.088 0.000 1.005 278 L CA -0.961 53.885 54.840 0.009 0.000 0.828 278 L CB 1.133 43.138 42.059 -0.089 0.000 1.227 278 L HN 0.479 nan 8.230 nan 0.000 0.415 279 Y N 5.422 125.694 120.300 -0.046 0.000 2.353 279 Y HA 0.447 4.997 4.550 0.000 0.000 0.340 279 Y C 0.040 175.915 175.900 -0.042 0.000 0.972 279 Y CA -0.617 57.448 58.100 -0.058 0.000 1.157 279 Y CB 1.212 39.639 38.460 -0.054 0.000 1.157 279 Y HN 0.336 nan 8.280 nan 0.000 0.495 280 L N 3.520 124.736 121.223 -0.013 0.000 2.325 280 L HA 0.799 5.139 4.340 0.000 0.000 0.278 280 L C -0.469 176.410 176.870 0.015 0.000 1.023 280 L CA -0.697 54.100 54.840 -0.071 0.000 0.811 280 L CB 1.878 43.630 42.059 -0.512 0.000 1.249 280 L HN 0.573 nan 8.230 nan 0.000 0.431 281 S N 1.261 117.088 115.700 0.211 0.000 2.543 281 S HA 0.724 5.194 4.470 0.000 0.000 0.273 281 S C -0.705 174.266 174.600 0.618 0.000 1.152 281 S CA -0.892 57.513 58.200 0.343 0.000 0.910 281 S CB 1.763 65.107 63.200 0.239 0.000 1.105 281 S HN 0.974 nan 8.310 nan 0.000 0.465 282 C N 0.183 119.855 119.300 0.619 0.000 3.260 282 C HA 0.961 5.421 4.460 0.000 0.000 0.366 282 C C -1.511 173.565 174.990 0.142 0.000 1.537 282 C CA -0.237 59.105 59.018 0.540 0.000 1.160 282 C CB 0.552 28.665 27.740 0.622 0.000 1.760 282 C HN 1.866 nan 8.230 nan 0.000 0.432 283 V N -2.038 117.929 119.914 0.089 0.000 3.108 283 V HA 0.751 4.871 4.120 0.000 0.000 0.287 283 V C -2.003 174.161 176.094 0.117 0.000 1.436 283 V CA -0.228 62.041 62.300 -0.052 0.000 1.001 283 V CB 2.032 33.666 31.823 -0.316 0.000 1.141 283 V HN 1.034 nan 8.190 nan 0.000 0.443 284 D N 3.061 123.507 120.400 0.076 0.000 2.823 284 D HA 0.336 4.976 4.640 0.000 0.000 0.255 284 D C -0.769 175.561 176.300 0.050 0.000 1.257 284 D CA -0.083 54.043 54.000 0.211 0.000 0.803 284 D CB 1.607 42.584 40.800 0.297 0.000 1.384 284 D HN 0.541 nan 8.370 nan 0.000 0.541 285 I N 1.702 122.224 120.570 -0.080 0.000 2.517 285 I HA 0.023 4.193 4.170 0.000 0.000 0.285 285 I C 1.860 177.929 176.117 -0.080 0.000 1.106 285 I CA 0.138 61.417 61.300 -0.035 0.000 1.402 285 I CB 0.688 38.727 38.000 0.065 0.000 1.399 285 I HN 0.144 nan 8.210 nan 0.000 0.535 286 M N 3.637 123.235 119.600 -0.003 0.000 2.466 286 M HA 0.356 4.836 4.480 0.000 0.000 0.265 286 M C 0.958 177.180 176.300 -0.130 0.000 1.122 286 M CA 0.458 55.746 55.300 -0.020 0.000 1.157 286 M CB -0.803 31.795 32.600 -0.003 0.000 1.352 286 M HN 0.786 nan 8.290 nan 0.000 0.464 287 G N -0.680 108.036 108.800 -0.141 0.000 2.359 287 G HA2 0.028 3.988 3.960 0.000 0.000 0.303 287 G HA3 0.028 3.988 3.960 0.000 0.000 0.303 287 G C -1.978 172.763 174.900 -0.266 0.000 1.293 287 G CA -1.169 43.594 45.100 -0.562 0.000 0.964 287 G HN 0.358 nan 8.290 nan 0.000 0.531 288 W N 0.507 121.849 121.300 0.069 0.000 2.251 288 W HA 0.575 5.235 4.660 0.000 0.000 0.327 288 W C 1.076 177.683 176.519 0.147 0.000 1.361 288 W CA -0.641 56.791 57.345 0.145 0.000 1.234 288 W CB 0.570 30.133 29.460 0.172 0.000 1.212 288 W HN 0.513 nan 8.180 nan 0.000 0.557 289 R N 2.895 123.602 120.500 0.344 0.000 2.338 289 R HA 0.489 4.829 4.340 0.000 0.000 0.317 289 R C -1.323 174.915 176.300 -0.104 0.000 0.968 289 R CA -0.567 55.598 56.100 0.109 0.000 0.849 289 R CB 1.008 31.345 30.300 0.062 0.000 1.128 289 R HN 0.482 nan 8.270 nan 0.000 0.448 290 V N 3.013 122.846 119.914 -0.134 0.000 2.357 290 V HA 0.223 4.343 4.120 0.000 0.000 0.284 290 V C 0.383 176.349 176.094 -0.213 0.000 1.018 290 V CA -1.089 61.044 62.300 -0.278 0.000 0.841 290 V CB 1.164 32.713 31.823 -0.457 0.000 0.991 290 V HN 0.925 nan 8.190 nan 0.000 0.437 291 T N 1.856 116.296 114.554 -0.190 0.000 2.866 291 T HA 0.001 4.351 4.350 0.000 0.000 0.293 291 T C 0.463 175.075 174.700 -0.145 0.000 1.005 291 T CA -0.329 61.707 62.100 -0.107 0.000 1.162 291 T CB 0.294 69.154 68.868 -0.014 0.000 0.968 291 T HN 0.664 nan 8.240 nan 0.000 0.530 292 R N 3.842 124.221 120.500 -0.202 0.000 2.488 292 R HA 0.070 4.410 4.340 0.000 0.000 0.306 292 R C 0.391 176.451 176.300 -0.400 0.000 1.271 292 R CA 0.276 56.139 56.100 -0.395 0.000 1.022 292 R CB -1.098 28.709 30.300 -0.821 0.000 1.054 292 R HN 1.006 nan 8.270 nan 0.000 0.500 293 N N 2.265 120.804 118.700 -0.269 0.000 2.630 293 N HA -0.116 4.624 4.740 0.000 0.000 0.379 293 N C -0.790 174.576 175.510 -0.240 0.000 0.541 293 N CA -0.079 52.834 53.050 -0.229 0.000 1.843 293 N CB 0.060 38.485 38.487 -0.103 0.000 1.122 293 N HN 0.212 nan 8.380 nan 0.000 1.973 294 Y N 1.092 121.334 120.300 -0.095 0.000 2.915 294 Y HA 0.451 5.001 4.550 0.000 0.000 0.244 294 Y C -0.347 175.500 175.900 -0.089 0.000 1.600 294 Y CA 0.365 58.422 58.100 -0.072 0.000 1.161 294 Y CB 0.237 38.671 38.460 -0.044 0.000 1.151 294 Y HN 0.183 nan 8.280 nan 0.000 0.603 295 D N -0.243 120.288 120.400 0.218 0.000 2.945 295 D HA 0.288 4.928 4.640 0.000 0.000 0.369 295 D C -1.481 174.838 176.300 0.033 0.000 1.294 295 D CA 0.122 54.145 54.000 0.038 0.000 0.778 295 D CB 0.676 41.535 40.800 0.099 0.000 1.188 295 D HN -0.043 nan 8.370 nan 0.000 0.479 296 V N 1.557 121.488 119.914 0.029 0.000 2.326 296 V HA 0.057 4.177 4.120 0.000 0.000 0.249 296 V C 0.781 176.909 176.094 0.057 0.000 1.114 296 V CA -0.205 62.156 62.300 0.102 0.000 1.028 296 V CB -0.216 31.719 31.823 0.187 0.000 1.170 296 V HN 0.410 nan 8.190 nan 0.000 0.494 297 H N 2.265 121.332 119.070 -0.005 0.000 2.611 297 H HA 0.034 4.590 4.556 0.000 0.000 0.283 297 H C 1.099 176.525 175.328 0.164 0.000 1.075 297 H CA -0.001 56.037 56.048 -0.018 0.000 1.184 297 H CB -0.857 28.733 29.762 -0.286 0.000 1.294 297 H HN 0.936 nan 8.280 nan 0.000 0.619 298 H N -1.383 117.841 119.070 0.256 0.000 3.216 298 H HA -0.053 4.503 4.556 0.000 0.000 0.283 298 H C 0.072 175.746 175.328 0.577 0.000 0.921 298 H CA -0.573 55.705 56.048 0.383 0.000 1.419 298 H CB -0.332 29.493 29.762 0.105 0.000 1.460 298 H HN 0.526 nan 8.280 nan 0.000 0.553 299 W N 3.527 125.108 121.300 0.468 0.000 2.359 299 W HA 0.536 5.196 4.660 0.000 0.000 0.344 299 W C -0.345 176.448 176.519 0.456 0.000 1.170 299 W CA -1.702 55.930 57.345 0.477 0.000 1.296 299 W CB 0.893 30.685 29.460 0.553 0.000 1.197 299 W HN 0.636 nan 8.180 nan 0.000 0.618 300 R N 1.496 122.298 120.500 0.504 0.000 2.598 300 R HA 0.701 5.041 4.340 0.000 0.000 0.279 300 R C -0.198 176.030 176.300 -0.120 0.000 0.984 300 R CA -0.510 55.554 56.100 -0.060 0.000 0.999 300 R CB 1.419 31.544 30.300 -0.291 0.000 1.114 300 R HN 0.895 nan 8.270 nan 0.000 0.493 301 G N 2.321 110.950 108.800 -0.285 0.000 2.630 301 G HA2 0.620 4.580 3.960 0.000 0.000 0.296 301 G HA3 0.620 4.580 3.960 0.000 0.000 0.296 301 G C -1.496 173.271 174.900 -0.222 0.000 1.285 301 G CA -0.703 44.284 45.100 -0.188 0.000 0.958 301 G HN 0.437 nan 8.290 nan 0.000 0.479 302 L N 0.552 121.703 121.223 -0.120 0.000 2.283 302 L HA 0.604 4.944 4.340 0.000 0.000 0.259 302 L C -2.167 174.671 176.870 -0.054 0.000 1.027 302 L CA -2.095 52.675 54.840 -0.117 0.000 0.828 302 L CB 3.341 45.340 42.059 -0.101 0.000 1.380 302 L HN 0.362 nan 8.230 nan 0.000 0.425 303 P HA 0.351 nan 4.420 nan 0.000 0.283 303 P C -1.635 175.729 177.300 0.106 0.000 1.271 303 P CA -0.699 62.443 63.100 0.071 0.000 0.841 303 P CB 1.947 33.698 31.700 0.085 0.000 1.122 304 R N 0.752 121.399 120.500 0.246 0.000 2.750 304 R HA 0.459 4.799 4.340 0.000 0.000 0.281 304 R C -1.536 175.042 176.300 0.465 0.000 0.972 304 R CA -0.811 55.423 56.100 0.224 0.000 0.912 304 R CB 1.418 31.794 30.300 0.126 0.000 1.187 304 R HN 0.553 nan 8.270 nan 0.000 0.464 305 Y N 3.254 123.568 120.300 0.023 0.000 2.409 305 Y HA 0.581 5.131 4.550 0.000 0.000 0.339 305 Y C -1.806 174.073 175.900 -0.035 0.000 1.033 305 Y CA -0.762 57.453 58.100 0.193 0.000 1.094 305 Y CB 1.115 39.595 38.460 0.033 0.000 1.210 305 Y HN 0.432 nan 8.280 nan 0.000 0.456 306 F N 4.017 123.715 119.950 -0.420 0.000 2.551 306 F HA 0.498 5.025 4.527 0.000 0.000 0.316 306 F C -0.582 174.738 175.800 -0.800 0.000 1.089 306 F CA -1.419 56.308 58.000 -0.455 0.000 0.915 306 F CB 2.200 41.096 39.000 -0.173 0.000 1.186 306 F HN 0.422 nan 8.300 nan 0.000 0.456 307 K N 3.588 123.818 120.400 -0.284 0.000 2.626 307 K HA 0.559 4.879 4.320 0.000 0.000 0.223 307 K C -1.736 174.854 176.600 -0.016 0.000 0.992 307 K CA -0.396 55.774 56.287 -0.194 0.000 1.024 307 K CB 0.452 32.901 32.500 -0.085 0.000 1.225 307 K HN 0.542 nan 8.250 nan 0.000 0.498 308 I N 2.641 123.209 120.570 -0.003 0.000 2.365 308 I HA 0.175 4.345 4.170 0.000 0.000 0.291 308 I C 0.085 176.207 176.117 0.008 0.000 1.004 308 I CA -0.091 61.229 61.300 0.034 0.000 1.311 308 I CB 1.736 39.755 38.000 0.032 0.000 1.401 308 I HN 0.371 nan 8.210 nan 0.000 0.491 309 T N 7.486 122.061 114.554 0.036 0.000 2.772 309 T HA 0.785 5.135 4.350 0.000 0.000 0.288 309 T C -0.466 174.266 174.700 0.053 0.000 0.994 309 T CA -0.635 61.487 62.100 0.036 0.000 0.951 309 T CB 0.569 69.466 68.868 0.048 0.000 0.933 309 T HN 0.343 nan 8.240 nan 0.000 0.447 310 L N 0.864 122.118 121.223 0.052 0.000 2.424 310 L HA 0.864 5.204 4.340 0.000 0.000 0.258 310 L C -0.268 176.720 176.870 0.198 0.000 0.995 310 L CA -1.363 53.542 54.840 0.109 0.000 0.821 310 L CB 1.658 43.774 42.059 0.095 0.000 1.383 310 L HN 0.676 nan 8.230 nan 0.000 0.410 311 R N -0.074 120.565 120.500 0.230 0.000 3.029 311 R HA 0.762 5.103 4.340 0.000 0.000 0.239 311 R C -1.176 175.235 176.300 0.184 0.000 1.351 311 R CA -1.070 55.158 56.100 0.214 0.000 1.052 311 R CB 1.334 31.697 30.300 0.105 0.000 1.354 311 R HN 0.568 nan 8.270 nan 0.000 0.499 312 K N 1.017 121.402 120.400 -0.026 0.000 2.263 312 K HA 0.317 4.637 4.320 0.000 0.000 0.272 312 K C -0.576 175.873 176.600 -0.252 0.000 1.033 312 K CA -0.627 55.479 56.287 -0.302 0.000 0.884 312 K CB 1.656 33.887 32.500 -0.449 0.000 1.107 312 K HN 0.363 nan 8.250 nan 0.000 0.460 313 R N 3.094 123.443 120.500 -0.252 0.000 2.621 313 R HA 0.251 4.591 4.340 0.000 0.000 0.292 313 R C -1.293 174.920 176.300 -0.144 0.000 0.969 313 R CA -0.694 55.321 56.100 -0.142 0.000 0.887 313 R CB 1.059 31.357 30.300 -0.004 0.000 1.180 313 R HN 0.625 nan 8.270 nan 0.000 0.450 314 W N 4.765 126.041 121.300 -0.040 0.000 2.304 314 W HA 0.247 4.907 4.660 0.000 0.000 0.313 314 W C 0.614 177.121 176.519 -0.021 0.000 1.323 314 W CA -0.372 56.952 57.345 -0.036 0.000 1.223 314 W CB 1.187 30.630 29.460 -0.030 0.000 1.237 314 W HN 0.303 nan 8.180 nan 0.000 0.535 315 V N 1.090 121.207 119.914 0.339 0.000 3.164 315 V HA 0.585 4.705 4.120 0.000 0.000 0.313 315 V C -0.755 175.437 176.094 0.163 0.000 1.188 315 V CA -1.709 60.698 62.300 0.178 0.000 1.058 315 V CB 1.790 33.681 31.823 0.113 0.000 1.110 315 V HN 0.417 nan 8.190 nan 0.000 0.453 316 K N 2.010 122.462 120.400 0.086 0.000 2.183 316 K HA 0.314 4.634 4.320 0.000 0.000 0.274 316 K C 0.115 176.751 176.600 0.060 0.000 1.009 316 K CA -0.469 55.852 56.287 0.055 0.000 0.888 316 K CB 0.829 33.341 32.500 0.019 0.000 1.078 316 K HN 0.969 nan 8.250 nan 0.000 0.459 317 N N 5.621 124.367 118.700 0.078 0.000 2.447 317 N HA -0.002 4.738 4.740 0.000 0.000 0.263 317 N C -1.718 173.811 175.510 0.031 0.000 1.226 317 N CA -0.995 52.113 53.050 0.096 0.000 0.906 317 N CB 0.782 39.348 38.487 0.132 0.000 1.060 317 N HN 0.441 nan 8.380 nan 0.000 0.468 318 P HA 0.084 nan 4.420 nan 0.000 0.253 318 P C -1.256 175.725 177.300 -0.531 0.000 1.508 318 P CA 0.282 63.212 63.100 -0.284 0.000 0.883 318 P CB -0.204 31.258 31.700 -0.396 0.000 1.519 319 Y N 0.703 121.015 120.300 0.020 0.000 2.638 319 Y HA 0.565 5.115 4.550 0.000 0.000 0.339 319 Y C -2.180 173.730 175.900 0.017 0.000 1.084 319 Y CA -2.309 55.801 58.100 0.018 0.000 1.068 319 Y CB 1.546 40.017 38.460 0.018 0.000 1.294 319 Y HN -0.157 nan 8.280 nan 0.000 0.480 320 P HA 0.338 nan 4.420 nan 0.000 0.222 320 P C 0.021 177.387 177.300 0.111 0.000 1.721 320 P CA -0.410 62.774 63.100 0.140 0.000 1.294 320 P CB 0.988 32.759 31.700 0.118 0.000 1.450 321 M N 1.682 121.330 119.600 0.079 0.000 2.103 321 M HA -0.222 4.258 4.480 0.000 0.000 0.255 321 M C 1.694 178.003 176.300 0.015 0.000 1.074 321 M CA 2.480 57.798 55.300 0.031 0.000 1.090 321 M CB -1.114 31.499 32.600 0.022 0.000 1.325 321 M HN 0.354 nan 8.290 nan 0.000 0.403 322 A N 0.384 123.220 122.820 0.026 0.000 2.276 322 A HA -0.041 4.279 4.320 0.000 0.000 0.205 322 A C 2.062 179.665 177.584 0.031 0.000 1.234 322 A CA 1.375 53.423 52.037 0.019 0.000 0.797 322 A CB -0.882 18.138 19.000 0.033 0.000 0.769 322 A HN 0.668 nan 8.150 nan 0.000 0.491 323 S N 0.044 115.767 115.700 0.039 0.000 2.469 323 S HA -0.126 4.344 4.470 0.000 0.000 0.238 323 S C 1.664 176.274 174.600 0.017 0.000 0.998 323 S CA 1.295 59.525 58.200 0.051 0.000 0.957 323 S CB -0.732 62.508 63.200 0.066 0.000 0.764 323 S HN 0.754 nan 8.310 nan 0.000 0.514 324 L N -0.682 120.532 121.223 -0.015 0.000 2.179 324 L HA 0.341 4.681 4.340 0.000 0.000 0.208 324 L C 2.247 179.076 176.870 -0.068 0.000 1.096 324 L CA 0.922 55.737 54.840 -0.042 0.000 0.779 324 L CB -0.980 41.047 42.059 -0.053 0.000 0.922 324 L HN 0.166 nan 8.230 nan 0.000 0.443 325 I N 0.363 120.892 120.570 -0.069 0.000 2.315 325 I HA -0.212 3.958 4.170 0.000 0.000 0.248 325 I C 2.205 178.228 176.117 -0.156 0.000 1.117 325 I CA 1.348 62.549 61.300 -0.165 0.000 1.404 325 I CB -0.236 37.711 38.000 -0.088 0.000 1.071 325 I HN 0.420 nan 8.210 nan 0.000 0.419 326 S N 0.331 116.058 115.700 0.044 0.000 2.368 326 S HA -0.118 4.352 4.470 0.000 0.000 0.224 326 S C 2.096 176.752 174.600 0.093 0.000 1.029 326 S CA 1.336 59.641 58.200 0.175 0.000 0.988 326 S CB -0.211 63.071 63.200 0.137 0.000 0.838 326 S HN 0.406 nan 8.310 nan 0.000 0.462 327 S N 2.083 117.794 115.700 0.018 0.000 2.370 327 S HA -0.096 4.374 4.470 0.000 0.000 0.226 327 S C 1.884 176.468 174.600 -0.027 0.000 1.033 327 S CA 1.318 59.518 58.200 -0.000 0.000 1.011 327 S CB -0.573 62.613 63.200 -0.023 0.000 0.852 327 S HN 0.464 nan 8.310 nan 0.000 0.457 328 L N 0.767 121.923 121.223 -0.112 0.000 2.012 328 L HA -0.089 4.251 4.340 0.000 0.000 0.210 328 L C 1.924 178.708 176.870 -0.143 0.000 1.073 328 L CA 1.885 56.612 54.840 -0.189 0.000 0.748 328 L CB -0.680 41.163 42.059 -0.360 0.000 0.891 328 L HN 0.153 nan 8.230 nan 0.000 0.431 329 F N 0.354 120.306 119.950 0.002 0.000 2.171 329 F HA -0.166 4.361 4.527 0.000 0.000 0.300 329 F C 2.323 178.125 175.800 0.003 0.000 1.090 329 F CA 1.749 59.751 58.000 0.003 0.000 1.293 329 F CB -1.180 37.822 39.000 0.004 0.000 1.013 329 F HN 0.274 nan 8.300 nan 0.000 0.486 330 N N -0.463 118.342 118.700 0.176 0.000 2.512 330 N HA -0.082 4.658 4.740 0.000 0.000 0.183 330 N C 1.285 176.834 175.510 0.064 0.000 1.073 330 N CA 0.517 53.630 53.050 0.105 0.000 0.911 330 N CB -0.142 38.392 38.487 0.078 0.000 0.964 330 N HN 0.355 nan 8.380 nan 0.000 0.447 331 N N -0.034 118.695 118.700 0.048 0.000 2.176 331 N HA -0.049 4.691 4.740 0.000 0.000 0.187 331 N C 1.674 177.205 175.510 0.036 0.000 1.043 331 N CA 0.987 54.052 53.050 0.024 0.000 0.851 331 N CB -0.022 38.463 38.487 -0.003 0.000 1.018 331 N HN 0.246 nan 8.380 nan 0.000 0.436 332 M N 0.072 119.700 119.600 0.047 0.000 2.426 332 M HA -0.019 4.461 4.480 0.000 0.000 0.261 332 M C -0.402 175.938 176.300 0.067 0.000 1.068 332 M CA 1.182 56.517 55.300 0.058 0.000 1.066 332 M CB -0.113 32.536 32.600 0.083 0.000 1.399 332 M HN -0.041 nan 8.290 nan 0.000 0.449 333 L N 2.427 123.697 121.223 0.077 0.000 2.272 333 L HA 0.535 4.875 4.340 0.000 0.000 0.284 333 L C -2.186 174.709 176.870 0.041 0.000 1.045 333 L CA -2.550 52.326 54.840 0.061 0.000 0.842 333 L CB 0.162 42.263 42.059 0.070 0.000 1.224 333 L HN -0.068 nan 8.230 nan 0.000 0.430 334 P HA -0.052 nan 4.420 nan 0.000 0.266 334 P C -0.412 176.900 177.300 0.020 0.000 1.180 334 P CA 0.107 63.220 63.100 0.022 0.000 0.765 334 P CB 0.452 32.163 31.700 0.018 0.000 0.806 335 Q N 1.649 121.459 119.800 0.016 0.000 2.303 335 Q HA 0.309 4.649 4.340 0.000 0.000 0.257 335 Q C -0.447 175.560 176.000 0.012 0.000 0.941 335 Q CA -0.468 55.344 55.803 0.015 0.000 0.931 335 Q CB 0.915 29.662 28.738 0.015 0.000 1.215 335 Q HN 0.175 nan 8.270 nan 0.000 0.437 336 V N 1.717 121.638 119.914 0.012 0.000 2.837 336 V HA 0.300 4.420 4.120 0.000 0.000 0.310 336 V C 0.587 176.686 176.094 0.009 0.000 1.059 336 V CA -0.631 61.675 62.300 0.010 0.000 1.004 336 V CB 1.500 33.328 31.823 0.009 0.000 1.045 336 V HN 0.662 nan 8.190 nan 0.000 0.465 337 Q N 0.899 120.702 119.800 0.006 0.000 2.391 337 Q HA 0.481 4.821 4.340 0.000 0.000 0.243 337 Q C 0.791 176.795 176.000 0.007 0.000 0.874 337 Q CA 0.881 56.688 55.803 0.007 0.000 0.950 337 Q CB 1.158 29.900 28.738 0.007 0.000 1.103 337 Q HN 1.391 nan 8.270 nan 0.000 0.544 338 G N 1.188 109.992 108.800 0.006 0.000 3.039 338 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 338 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 338 G C -0.904 173.999 174.900 0.005 0.000 1.066 338 G CA -0.732 44.371 45.100 0.005 0.000 0.774 338 G HN 0.101 nan 8.290 nan 0.000 0.591 339 Q N 2.056 121.859 119.800 0.005 0.000 2.469 339 Q HA 0.167 4.507 4.340 0.000 0.000 0.279 339 Q C -1.426 174.577 176.000 0.005 0.000 1.097 339 Q CA -0.089 55.716 55.803 0.005 0.000 0.951 339 Q CB 0.452 29.193 28.738 0.004 0.000 1.297 339 Q HN 0.532 nan 8.270 nan 0.000 0.465 340 P HA -0.022 nan 4.420 nan 0.000 0.268 340 P C -0.853 176.451 177.300 0.006 0.000 1.282 340 P CA 0.501 63.605 63.100 0.006 0.000 0.880 340 P CB 0.338 32.042 31.700 0.006 0.000 0.971 341 M N 3.097 122.701 119.600 0.006 0.000 3.074 341 M HA 0.306 4.786 4.480 0.000 0.000 0.252 341 M C 0.105 176.409 176.300 0.007 0.000 1.181 341 M CA -0.140 55.164 55.300 0.006 0.000 0.771 341 M CB -0.340 32.264 32.600 0.006 0.000 1.375 341 M HN 0.515 nan 8.290 nan 0.000 0.512 342 E N -0.908 119.296 120.200 0.007 0.000 2.367 342 E HA 0.425 4.775 4.350 0.000 0.000 0.280 342 E C -0.601 176.003 176.600 0.007 0.000 1.228 342 E CA 0.280 56.684 56.400 0.007 0.000 0.990 342 E CB 0.314 30.018 29.700 0.008 0.000 1.208 342 E HN 0.516 nan 8.360 nan 0.000 0.406 343 G N 1.779 110.583 108.800 0.006 0.000 2.526 343 G HA2 -0.217 3.743 3.960 0.000 0.000 0.250 343 G HA3 -0.217 3.743 3.960 0.000 0.000 0.250 343 G C 0.213 175.117 174.900 0.006 0.000 1.289 343 G CA 0.189 45.292 45.100 0.006 0.000 0.947 343 G HN 0.629 nan 8.290 nan 0.000 0.517 344 E N -0.169 120.034 120.200 0.006 0.000 2.318 344 E HA 0.063 4.414 4.350 0.000 0.000 0.193 344 E C 1.154 177.757 176.600 0.005 0.000 0.998 344 E CA 1.014 57.417 56.400 0.006 0.000 0.859 344 E CB -0.046 29.658 29.700 0.006 0.000 0.812 344 E HN 0.424 nan 8.360 nan 0.000 0.492 345 N N 0.042 118.745 118.700 0.006 0.000 2.497 345 N HA 0.046 4.786 4.740 0.000 0.000 0.284 345 N C -0.899 174.614 175.510 0.006 0.000 1.459 345 N CA -0.126 52.927 53.050 0.005 0.000 0.899 345 N CB 1.453 39.944 38.487 0.005 0.000 1.316 345 N HN -0.139 nan 8.380 nan 0.000 0.500 346 T N 0.697 115.254 114.554 0.006 0.000 2.946 346 T HA -0.056 4.294 4.350 0.000 0.000 0.311 346 T C 0.775 175.479 174.700 0.006 0.000 1.063 346 T CA 0.425 62.529 62.100 0.006 0.000 1.139 346 T CB 0.452 69.324 68.868 0.006 0.000 0.994 346 T HN 0.273 nan 8.240 nan 0.000 0.547 347 Q N 2.815 122.618 119.800 0.006 0.000 2.242 347 Q HA 0.239 4.579 4.340 0.000 0.000 0.246 347 Q C -0.411 175.593 176.000 0.007 0.000 0.883 347 Q CA -0.242 55.565 55.803 0.006 0.000 0.984 347 Q CB 0.422 29.163 28.738 0.005 0.000 1.096 347 Q HN 0.319 nan 8.270 nan 0.000 0.452 348 V N 1.902 121.821 119.914 0.007 0.000 2.364 348 V HA 0.038 4.158 4.120 0.000 0.000 0.272 348 V C 1.126 177.225 176.094 0.009 0.000 1.036 348 V CA -0.050 62.255 62.300 0.008 0.000 0.880 348 V CB 1.384 33.212 31.823 0.009 0.000 0.991 348 V HN 0.324 nan 8.190 nan 0.000 0.460 349 E N 3.070 123.276 120.200 0.010 0.000 2.051 349 E HA 0.039 4.389 4.350 0.000 0.000 0.189 349 E C 0.419 177.026 176.600 0.012 0.000 0.979 349 E CA 0.772 57.178 56.400 0.010 0.000 0.803 349 E CB 0.701 30.408 29.700 0.011 0.000 0.761 349 E HN 0.772 nan 8.360 nan 0.000 0.451 350 E N -1.407 118.802 120.200 0.015 0.000 2.429 350 E HA 0.422 4.772 4.350 0.000 0.000 0.280 350 E C -1.832 174.782 176.600 0.023 0.000 1.068 350 E CA -0.429 55.980 56.400 0.016 0.000 0.837 350 E CB 2.282 31.993 29.700 0.019 0.000 1.357 350 E HN -0.160 nan 8.360 nan 0.000 0.455 351 V N 1.138 121.065 119.914 0.022 0.000 3.178 351 V HA 0.771 4.891 4.120 0.000 0.000 0.302 351 V C -1.480 174.630 176.094 0.027 0.000 1.262 351 V CA -0.654 61.665 62.300 0.031 0.000 1.030 351 V CB 2.256 34.092 31.823 0.022 0.000 1.074 351 V HN 0.732 nan 8.190 nan 0.000 0.438 352 R N 1.700 122.232 120.500 0.054 0.000 2.690 352 R HA 0.803 5.143 4.340 0.000 0.000 0.269 352 R C -1.893 174.458 176.300 0.086 0.000 1.037 352 R CA -0.695 55.410 56.100 0.009 0.000 0.877 352 R CB 1.678 31.982 30.300 0.006 0.000 1.255 352 R HN 0.734 nan 8.270 nan 0.000 0.467 353 V N -1.604 118.292 119.914 -0.030 0.000 2.925 353 V HA 0.755 4.875 4.120 0.000 0.000 0.311 353 V C -1.558 174.560 176.094 0.040 0.000 1.104 353 V CA -0.992 61.381 62.300 0.122 0.000 0.954 353 V CB 1.874 33.724 31.823 0.045 0.000 1.022 353 V HN 0.737 nan 8.190 nan 0.000 0.427 354 Y N 0.899 121.198 120.300 -0.002 0.000 2.492 354 Y HA 0.737 5.287 4.550 0.000 0.000 0.346 354 Y C 0.285 176.184 175.900 -0.002 0.000 0.997 354 Y CA -0.964 57.135 58.100 -0.002 0.000 1.025 354 Y CB 2.389 40.847 38.460 -0.002 0.000 1.263 354 Y HN 0.792 nan 8.280 nan 0.000 0.454 355 D N -0.164 120.329 120.400 0.155 0.000 2.267 355 D HA 0.199 4.839 4.640 0.000 0.000 0.297 355 D C 0.978 177.322 176.300 0.073 0.000 1.087 355 D CA 0.704 54.758 54.000 0.089 0.000 0.864 355 D CB 0.625 41.456 40.800 0.052 0.000 1.557 355 D HN 0.755 nan 8.370 nan 0.000 0.523 356 G N -1.004 107.845 108.800 0.081 0.000 2.695 356 G HA2 0.510 4.470 3.960 0.000 0.000 0.213 356 G HA3 0.510 4.470 3.960 0.000 0.000 0.213 356 G C -0.641 174.297 174.900 0.064 0.000 1.406 356 G CA -0.103 45.032 45.100 0.059 0.000 1.049 356 G HN 0.078 nan 8.290 nan 0.000 0.573 357 T N 0.541 115.124 114.554 0.047 0.000 3.233 357 T HA 0.354 4.704 4.350 0.000 0.000 0.324 357 T C -0.658 174.061 174.700 0.032 0.000 0.992 357 T CA -0.532 61.592 62.100 0.040 0.000 1.414 357 T CB 0.674 69.557 68.868 0.026 0.000 0.935 357 T HN 0.742 nan 8.240 nan 0.000 0.544 358 E N 1.621 121.843 120.200 0.037 0.000 2.214 358 E HA 0.667 5.017 4.350 0.000 0.000 0.274 358 E C -2.710 173.905 176.600 0.024 0.000 0.977 358 E CA -2.256 54.159 56.400 0.025 0.000 0.827 358 E CB 0.662 30.373 29.700 0.019 0.000 1.130 358 E HN 0.089 nan 8.360 nan 0.000 0.394 359 P HA 0.004 nan 4.420 nan 0.000 0.268 359 P C -0.809 176.500 177.300 0.015 0.000 1.204 359 P CA -0.454 62.654 63.100 0.014 0.000 0.768 359 P CB 0.603 32.308 31.700 0.009 0.000 0.842 360 V N 3.741 123.665 119.914 0.016 0.000 2.699 360 V HA -0.041 4.079 4.120 0.000 0.000 0.296 360 V C -1.295 174.806 176.094 0.011 0.000 1.030 360 V CA -1.032 61.278 62.300 0.016 0.000 1.219 360 V CB -1.472 30.359 31.823 0.013 0.000 0.848 360 V HN 0.572 nan 8.190 nan 0.000 0.468 361 P HA 0.333 nan 4.420 nan 0.000 0.274 361 P C 0.770 178.071 177.300 0.003 0.000 1.246 361 P CA 0.175 63.278 63.100 0.005 0.000 0.795 361 P CB 1.359 33.062 31.700 0.004 0.000 1.006 362 G N 0.592 109.391 108.800 -0.002 0.000 3.078 362 G HA2 -0.044 3.916 3.960 0.000 0.000 0.163 362 G HA3 -0.044 3.916 3.960 0.000 0.000 0.163 362 G C -0.178 174.719 174.900 -0.005 0.000 1.894 362 G CA 0.110 45.207 45.100 -0.004 0.000 0.951 362 G HN 0.565 nan 8.290 nan 0.000 0.446 363 D N 1.179 121.573 120.400 -0.010 0.000 2.342 363 D HA 0.233 4.873 4.640 0.000 0.000 0.260 363 D C -1.173 175.121 176.300 -0.010 0.000 1.278 363 D CA -1.509 52.484 54.000 -0.011 0.000 0.910 363 D CB 1.395 42.183 40.800 -0.020 0.000 1.079 363 D HN -0.119 nan 8.370 nan 0.000 0.496 364 P HA -0.046 nan 4.420 nan 0.000 0.218 364 P C -0.440 176.850 177.300 -0.016 0.000 1.149 364 P CA 0.837 63.930 63.100 -0.010 0.000 0.817 364 P CB 0.332 32.029 31.700 -0.004 0.000 0.785 365 D N -0.378 120.015 120.400 -0.011 0.000 2.781 365 D HA 0.308 4.948 4.640 0.000 0.000 0.254 365 D C -0.122 176.175 176.300 -0.006 0.000 1.213 365 D CA 0.243 54.238 54.000 -0.008 0.000 0.994 365 D CB -0.396 40.402 40.800 -0.003 0.000 1.019 365 D HN 0.031 nan 8.370 nan 0.000 0.514 366 M N 1.572 121.167 119.600 -0.007 0.000 2.150 366 M HA 0.247 4.727 4.480 0.000 0.000 0.255 366 M C -1.467 174.836 176.300 0.004 0.000 0.963 366 M CA -0.054 55.241 55.300 -0.009 0.000 1.033 366 M CB 1.090 33.671 32.600 -0.031 0.000 2.007 366 M HN 0.103 nan 8.290 nan 0.000 0.462 367 T N 0.563 115.134 114.554 0.029 0.000 2.626 367 T HA 0.506 4.856 4.350 0.000 0.000 0.279 367 T C -0.956 173.792 174.700 0.079 0.000 0.983 367 T CA -1.194 60.928 62.100 0.037 0.000 1.059 367 T CB 0.802 69.683 68.868 0.022 0.000 1.396 367 T HN 0.771 nan 8.240 nan 0.000 0.519 368 R N 0.387 120.926 120.500 0.064 0.000 4.623 368 R HA -0.171 4.169 4.340 0.000 0.000 0.127 368 R C -1.138 175.236 176.300 0.123 0.000 0.246 368 R CA 0.275 56.419 56.100 0.072 0.000 0.862 368 R CB -1.605 28.715 30.300 0.034 0.000 1.016 368 R HN 0.556 nan 8.270 nan 0.000 0.252 369 Y N 3.648 123.945 120.300 -0.006 0.000 2.336 369 Y HA 0.511 5.061 4.550 0.000 0.000 0.335 369 Y C -0.206 175.692 175.900 -0.004 0.000 1.046 369 Y CA -0.893 57.205 58.100 -0.005 0.000 1.198 369 Y CB 1.200 39.658 38.460 -0.004 0.000 1.182 369 Y HN 0.490 nan 8.280 nan 0.000 0.502 370 V N 6.723 126.334 119.914 -0.505 0.000 2.950 370 V HA 0.245 4.365 4.120 0.000 0.000 0.295 370 V C -0.946 174.835 176.094 -0.520 0.000 1.297 370 V CA -0.838 61.212 62.300 -0.417 0.000 0.962 370 V CB 1.990 33.707 31.823 -0.176 0.000 1.081 370 V HN 0.845 nan 8.190 nan 0.000 0.432 371 D N 0.000 120.148 120.400 -0.420 0.000 6.856 371 D HA 0.000 4.640 4.640 0.000 0.000 0.175 371 D CA 0.000 53.830 54.000 -0.284 0.000 0.868 371 D CB 0.000 40.685 40.800 -0.192 0.000 0.688 371 D HN 0.000 nan 8.370 nan 0.000 0.683