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 1xp8_1_A DATA FIRST_RESID 15 DATA SEQUENCE AKERSKAIET AMSQIEKAFG KGSIMKLGAE SKLDVQVVST GSLSLDLALG DATA SEQUENCE VGGIPRGRIT EIYGPESGGK TTLALAIVAQ AQKAGGTCAF IDAEHALDPV DATA SEQUENCE YARALGVNTD ELLVSQPDNG EQALEIMELL VRSGAIDVVV VDSVAALTPR DATA SEQUENCE AEIXXXXXXX XPGLQARLMS QALRKLTAIL SKTGTAAIFI NQVXXXXXXX DATA SEQUENCE XXXXXXXXGG RALKFYASVR LDVRKIGQPT XXXXXXVANT VKIKTVKNKV DATA SEQUENCE AAPFKEVELA LVYGKGFDQL SDLVGLAADM DIIKKAGSFY SYGDERIGQG DATA SEQUENCE KEKTIAYIAE RPEMEQEIRD RVMAAIR 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.587 177.584 0.004 0.000 1.274 15 A CA 0.000 52.039 52.037 0.004 0.000 0.836 15 A CB 0.000 19.002 19.000 0.003 0.000 0.831 16 K N 0.990 121.392 120.400 0.004 0.000 2.493 16 K HA 0.130 4.451 4.320 0.002 0.000 0.201 16 K C 1.373 177.976 176.600 0.005 0.000 1.355 16 K CA 1.031 57.321 56.287 0.005 0.000 0.953 16 K CB 0.155 32.658 32.500 0.004 0.000 1.316 16 K HN 0.284 nan 8.250 nan 0.000 0.522 17 E N 0.566 120.769 120.200 0.005 0.000 2.510 17 E HA -0.189 4.162 4.350 0.002 0.000 0.202 17 E C 1.350 177.953 176.600 0.006 0.000 1.072 17 E CA 0.661 57.064 56.400 0.005 0.000 0.883 17 E CB 0.095 29.797 29.700 0.004 0.000 0.818 17 E HN 0.071 nan 8.360 nan 0.000 0.548 18 R N 1.203 121.707 120.500 0.006 0.000 2.052 18 R HA 0.001 4.342 4.340 0.002 0.000 0.226 18 R C 2.503 178.808 176.300 0.008 0.000 1.145 18 R CA 1.562 57.666 56.100 0.007 0.000 0.952 18 R CB -0.826 29.479 30.300 0.007 0.000 0.847 18 R HN 0.156 nan 8.270 nan 0.000 0.431 19 S N 0.115 115.820 115.700 0.008 0.000 2.440 19 S HA -0.163 4.308 4.470 0.002 0.000 0.240 19 S C 1.567 176.172 174.600 0.009 0.000 1.014 19 S CA 1.401 59.606 58.200 0.009 0.000 0.980 19 S CB -0.120 63.085 63.200 0.008 0.000 0.775 19 S HN 0.271 nan 8.310 nan 0.000 0.499 20 K N 0.390 120.795 120.400 0.008 0.000 2.021 20 K HA 0.136 4.457 4.320 0.002 0.000 0.205 20 K C 2.513 179.118 176.600 0.009 0.000 1.047 20 K CA 0.942 57.233 56.287 0.008 0.000 0.943 20 K CB -0.459 32.045 32.500 0.006 0.000 0.725 20 K HN 0.378 nan 8.250 nan 0.000 0.439 21 A N 1.697 124.522 122.820 0.009 0.000 1.986 21 A HA -0.186 4.135 4.320 0.002 0.000 0.220 21 A C 2.068 179.660 177.584 0.013 0.000 1.171 21 A CA 1.384 53.427 52.037 0.010 0.000 0.640 21 A CB -0.694 18.312 19.000 0.010 0.000 0.811 21 A HN 0.203 nan 8.150 nan 0.000 0.451 22 I N 0.128 120.706 120.570 0.013 0.000 2.113 22 I HA -0.289 3.882 4.170 0.002 0.000 0.238 22 I C 2.578 178.706 176.117 0.018 0.000 1.070 22 I CA 1.883 63.193 61.300 0.016 0.000 1.332 22 I CB -0.569 37.440 38.000 0.016 0.000 1.044 22 I HN 0.621 nan 8.210 nan 0.000 0.402 23 E N 0.187 120.396 120.200 0.015 0.000 2.409 23 E HA -0.137 4.215 4.350 0.002 0.000 0.198 23 E C 1.690 178.299 176.600 0.014 0.000 1.024 23 E CA 1.316 57.725 56.400 0.015 0.000 0.861 23 E CB -0.400 29.308 29.700 0.013 0.000 0.788 23 E HN 0.408 nan 8.360 nan 0.000 0.521 24 T N 0.920 115.482 114.554 0.013 0.000 2.851 24 T HA 0.038 4.389 4.350 0.002 0.000 0.262 24 T C 2.047 176.755 174.700 0.013 0.000 1.043 24 T CA 1.059 63.165 62.100 0.010 0.000 1.140 24 T CB -0.100 68.773 68.868 0.008 0.000 0.872 24 T HN 0.385 nan 8.240 nan 0.000 0.446 25 A N 1.529 124.360 122.820 0.019 0.000 1.930 25 A HA 0.004 4.326 4.320 0.002 0.000 0.217 25 A C 2.325 179.930 177.584 0.035 0.000 1.175 25 A CA 1.258 53.312 52.037 0.027 0.000 0.627 25 A CB -0.679 18.339 19.000 0.031 0.000 0.815 25 A HN 0.421 nan 8.150 nan 0.000 0.443 26 M N -0.395 119.225 119.600 0.033 0.000 2.080 26 M HA -0.166 4.316 4.480 0.002 0.000 0.260 26 M C 2.473 178.794 176.300 0.035 0.000 1.068 26 M CA 1.891 57.214 55.300 0.039 0.000 1.109 26 M CB -0.468 32.151 32.600 0.032 0.000 1.342 26 M HN 0.427 nan 8.290 nan 0.000 0.405 27 S N 0.216 115.929 115.700 0.021 0.000 2.348 27 S HA -0.193 4.279 4.470 0.002 0.000 0.221 27 S C 1.809 176.409 174.600 0.001 0.000 1.033 27 S CA 1.352 59.559 58.200 0.011 0.000 1.010 27 S CB -0.419 62.783 63.200 0.004 0.000 0.891 27 S HN 0.494 nan 8.310 nan 0.000 0.442 28 Q N 0.574 120.373 119.800 -0.001 0.000 2.077 28 Q HA -0.132 4.209 4.340 0.002 0.000 0.206 28 Q C 2.180 178.160 176.000 -0.033 0.000 0.989 28 Q CA 1.595 57.385 55.803 -0.022 0.000 0.853 28 Q CB -0.521 28.211 28.738 -0.009 0.000 0.907 28 Q HN 0.523 nan 8.270 nan 0.000 0.418 29 I N 0.875 121.466 120.570 0.034 0.000 2.208 29 I HA -0.274 3.898 4.170 0.002 0.000 0.245 29 I C 2.057 178.234 176.117 0.100 0.000 1.097 29 I CA 1.327 62.702 61.300 0.125 0.000 1.363 29 I CB -0.306 37.800 38.000 0.177 0.000 1.051 29 I HN 0.244 nan 8.210 nan 0.000 0.413 30 E N 0.638 120.872 120.200 0.056 0.000 2.274 30 E HA -0.162 4.189 4.350 0.002 0.000 0.194 30 E C 2.062 178.652 176.600 -0.017 0.000 0.996 30 E CA 0.668 57.095 56.400 0.044 0.000 0.840 30 E CB 0.067 29.789 29.700 0.036 0.000 0.772 30 E HN 0.487 nan 8.360 nan 0.000 0.491 31 K N 0.698 121.061 120.400 -0.061 0.000 2.031 31 K HA -0.037 4.285 4.320 0.002 0.000 0.205 31 K C 2.203 178.694 176.600 -0.182 0.000 1.049 31 K CA 1.048 57.280 56.287 -0.093 0.000 0.939 31 K CB -0.049 32.398 32.500 -0.087 0.000 0.717 31 K HN -0.002 nan 8.250 nan 0.000 0.438 32 A N 0.430 123.047 122.820 -0.339 0.000 1.897 32 A HA -0.070 4.251 4.320 0.002 0.000 0.215 32 A C 1.377 178.462 177.584 -0.832 0.000 1.181 32 A CA 1.287 52.905 52.037 -0.699 0.000 0.620 32 A CB -0.243 18.086 19.000 -1.118 0.000 0.821 32 A HN 0.257 nan 8.150 nan 0.000 0.443 33 F N -1.280 118.673 119.950 0.005 0.000 2.706 33 F HA 0.483 5.012 4.527 0.003 0.000 0.313 33 F C 1.175 176.981 175.800 0.009 0.000 1.096 33 F CA -0.007 57.997 58.000 0.006 0.000 1.219 33 F CB 0.039 39.043 39.000 0.005 0.000 1.051 33 F HN 0.435 nan 8.300 nan 0.000 0.568 34 G N 0.972 109.827 108.800 0.092 0.000 2.663 34 G HA2 -0.132 3.829 3.960 0.002 0.000 0.686 34 G HA3 -0.132 3.829 3.960 0.002 0.000 0.686 34 G C -0.706 174.236 174.900 0.071 0.000 1.288 34 G CA -1.325 43.817 45.100 0.070 0.000 0.836 34 G HN -0.058 nan 8.290 nan 0.000 0.584 35 K N 0.557 120.985 120.400 0.047 0.000 2.436 35 K HA 0.448 4.770 4.320 0.002 0.000 0.275 35 K C 1.530 178.156 176.600 0.042 0.000 0.999 35 K CA 1.143 57.454 56.287 0.039 0.000 0.980 35 K CB 0.676 33.192 32.500 0.027 0.000 0.919 35 K HN 2.338 nan 8.250 nan 0.000 0.484 36 G N 1.459 110.281 108.800 0.037 0.000 2.175 36 G HA2 -0.295 3.666 3.960 0.002 0.000 0.244 36 G HA3 -0.295 3.666 3.960 0.002 0.000 0.244 36 G C 1.144 176.066 174.900 0.036 0.000 0.982 36 G CA 0.532 45.648 45.100 0.028 0.000 0.641 36 G HN 0.500 nan 8.290 nan 0.000 0.527 37 S N -0.687 115.053 115.700 0.066 0.000 2.447 37 S HA 0.338 4.809 4.470 0.002 0.000 0.233 37 S C 0.796 175.431 174.600 0.059 0.000 1.006 37 S CA 1.283 59.533 58.200 0.082 0.000 0.957 37 S CB 0.022 63.330 63.200 0.180 0.000 0.773 37 S HN 1.013 nan 8.310 nan 0.000 0.507 38 I N 0.796 121.399 120.570 0.055 0.000 2.753 38 I HA 0.389 4.560 4.170 0.002 0.000 0.291 38 I C -1.895 174.245 176.117 0.039 0.000 1.425 38 I CA -0.872 60.456 61.300 0.046 0.000 1.039 38 I CB 1.636 39.671 38.000 0.058 0.000 1.349 38 I HN 0.158 nan 8.210 nan 0.000 0.430 39 M N 4.557 124.178 119.600 0.035 0.000 2.562 39 M HA 0.496 4.978 4.480 0.002 0.000 0.281 39 M C -1.955 174.367 176.300 0.037 0.000 1.195 39 M CA -1.056 54.263 55.300 0.031 0.000 0.888 39 M CB 2.063 34.676 32.600 0.021 0.000 1.731 39 M HN 0.323 nan 8.290 nan 0.000 0.493 40 K N 1.464 121.884 120.400 0.033 0.000 2.350 40 K HA 0.343 4.664 4.320 0.002 0.000 0.279 40 K C 0.667 177.293 176.600 0.043 0.000 1.027 40 K CA -0.313 55.996 56.287 0.038 0.000 0.969 40 K CB 1.279 33.797 32.500 0.030 0.000 0.954 40 K HN 0.631 nan 8.250 nan 0.000 0.474 41 L N 1.644 122.903 121.223 0.060 0.000 2.261 41 L HA -0.158 4.183 4.340 0.002 0.000 0.216 41 L C 1.747 178.649 176.870 0.053 0.000 1.114 41 L CA 1.430 56.315 54.840 0.075 0.000 0.777 41 L CB -0.327 41.798 42.059 0.111 0.000 0.910 41 L HN 0.916 nan 8.230 nan 0.000 0.440 42 G N -0.876 107.947 108.800 0.039 0.000 3.126 42 G HA2 0.337 4.299 3.960 0.002 0.000 0.224 42 G HA3 0.337 4.299 3.960 0.002 0.000 0.224 42 G C 0.656 175.570 174.900 0.022 0.000 1.142 42 G CA 0.314 45.431 45.100 0.029 0.000 0.759 42 G HN 0.314 nan 8.290 nan 0.000 0.550 43 A N 0.597 123.430 122.820 0.022 0.000 2.425 43 A HA 0.451 4.772 4.320 0.002 0.000 0.242 43 A C 0.312 177.903 177.584 0.013 0.000 1.077 43 A CA -0.166 51.881 52.037 0.017 0.000 0.781 43 A CB 0.373 19.384 19.000 0.017 0.000 1.020 43 A HN 0.252 nan 8.150 nan 0.000 0.494 44 E N 1.853 122.060 120.200 0.011 0.000 2.223 44 E HA 0.128 4.479 4.350 0.002 0.000 0.282 44 E C 1.271 177.875 176.600 0.007 0.000 1.046 44 E CA 0.576 56.981 56.400 0.008 0.000 0.857 44 E CB 0.997 30.702 29.700 0.008 0.000 1.055 44 E HN 0.793 nan 8.360 nan 0.000 0.409 45 S N 4.268 119.970 115.700 0.004 0.000 2.557 45 S HA -0.306 4.165 4.470 0.002 0.000 0.225 45 S C 1.199 175.801 174.600 0.004 0.000 1.092 45 S CA 1.365 59.566 58.200 0.001 0.000 1.310 45 S CB -0.252 62.946 63.200 -0.003 0.000 1.147 45 S HN 0.706 nan 8.310 nan 0.000 0.402 46 K N -1.321 119.081 120.400 0.004 0.000 3.446 46 K HA -0.136 4.185 4.320 0.002 0.000 0.312 46 K C -0.465 176.138 176.600 0.006 0.000 1.329 46 K CA 0.678 56.968 56.287 0.005 0.000 0.935 46 K CB -2.033 30.471 32.500 0.006 0.000 1.281 46 K HN 0.471 nan 8.250 nan 0.000 0.457 47 L N 2.006 123.232 121.223 0.005 0.000 2.455 47 L HA 0.195 4.537 4.340 0.002 0.000 0.272 47 L C -0.141 176.734 176.870 0.007 0.000 1.174 47 L CA 0.365 55.209 54.840 0.007 0.000 0.869 47 L CB 0.767 42.831 42.059 0.007 0.000 1.130 47 L HN 0.126 nan 8.230 nan 0.000 0.474 48 D N 4.332 124.737 120.400 0.009 0.000 2.398 48 D HA 0.341 4.982 4.640 0.002 0.000 0.250 48 D C -0.755 175.550 176.300 0.009 0.000 1.287 48 D CA 0.305 54.310 54.000 0.008 0.000 0.992 48 D CB -0.006 40.799 40.800 0.009 0.000 1.071 48 D HN 0.413 nan 8.370 nan 0.000 0.514 49 V N 0.806 120.725 119.914 0.008 0.000 2.971 49 V HA 0.521 4.642 4.120 0.002 0.000 0.309 49 V C -0.617 175.482 176.094 0.008 0.000 1.130 49 V CA -1.157 61.149 62.300 0.010 0.000 0.964 49 V CB 2.059 33.889 31.823 0.010 0.000 1.029 49 V HN 0.104 nan 8.190 nan 0.000 0.427 50 Q N 1.540 121.345 119.800 0.009 0.000 2.340 50 Q HA 0.709 5.050 4.340 0.002 0.000 0.249 50 Q C -0.444 175.560 176.000 0.007 0.000 0.957 50 Q CA -0.121 55.686 55.803 0.007 0.000 0.882 50 Q CB 2.045 30.788 28.738 0.008 0.000 1.235 50 Q HN 0.768 nan 8.270 nan 0.000 0.439 51 V N 1.224 121.140 119.914 0.005 0.000 3.074 51 V HA 0.561 4.682 4.120 0.002 0.000 0.314 51 V C -0.762 175.334 176.094 0.003 0.000 1.117 51 V CA -0.770 61.532 62.300 0.003 0.000 1.014 51 V CB 2.746 34.570 31.823 0.001 0.000 1.057 51 V HN 0.498 nan 8.190 nan 0.000 0.438 52 V N 2.046 121.962 119.914 0.002 0.000 2.447 52 V HA 0.356 4.477 4.120 0.002 0.000 0.292 52 V C 0.136 176.229 176.094 -0.001 0.000 1.021 52 V CA -0.484 61.817 62.300 0.001 0.000 0.850 52 V CB 1.690 33.514 31.823 0.003 0.000 1.005 52 V HN 0.899 nan 8.190 nan 0.000 0.426 53 S N 3.150 118.849 115.700 -0.003 0.000 2.558 53 S HA 0.036 4.507 4.470 0.002 0.000 0.288 53 S C 1.614 176.210 174.600 -0.006 0.000 1.318 53 S CA 0.510 58.707 58.200 -0.006 0.000 1.056 53 S CB 1.041 64.237 63.200 -0.006 0.000 0.853 53 S HN 1.088 nan 8.310 nan 0.000 0.505 54 T N 1.872 116.418 114.554 -0.013 0.000 3.055 54 T HA 0.300 4.652 4.350 0.002 0.000 0.265 54 T C 1.525 176.224 174.700 -0.001 0.000 1.111 54 T CA 0.940 63.034 62.100 -0.010 0.000 1.118 54 T CB -0.463 68.383 68.868 -0.037 0.000 0.909 54 T HN 1.619 nan 8.240 nan 0.000 0.501 55 G N 0.649 109.445 108.800 -0.007 0.000 2.284 55 G HA2 -0.197 3.764 3.960 0.002 0.000 0.216 55 G HA3 -0.197 3.764 3.960 0.002 0.000 0.216 55 G C 0.272 175.169 174.900 -0.006 0.000 1.009 55 G CA -0.023 45.078 45.100 0.001 0.000 0.625 55 G HN 0.777 nan 8.290 nan 0.000 0.501 56 S N 1.345 117.026 115.700 -0.031 0.000 2.448 56 S HA 0.593 5.065 4.470 0.002 0.000 0.320 56 S C 1.430 175.999 174.600 -0.052 0.000 1.071 56 S CA -0.540 57.629 58.200 -0.053 0.000 1.113 56 S CB 1.513 64.637 63.200 -0.127 0.000 0.972 56 S HN 0.343 nan 8.310 nan 0.000 0.465 57 L N 2.321 123.524 121.223 -0.033 0.000 2.131 57 L HA -0.160 4.181 4.340 0.002 0.000 0.210 57 L C 2.775 179.626 176.870 -0.031 0.000 1.092 57 L CA 1.356 56.181 54.840 -0.026 0.000 0.759 57 L CB -0.671 41.380 42.059 -0.014 0.000 0.903 57 L HN 0.771 nan 8.230 nan 0.000 0.435 58 S N 0.453 116.130 115.700 -0.038 0.000 2.356 58 S HA -0.235 4.236 4.470 0.002 0.000 0.223 58 S C 1.974 176.542 174.600 -0.052 0.000 1.032 58 S CA 1.246 59.423 58.200 -0.039 0.000 1.005 58 S CB -0.777 62.397 63.200 -0.043 0.000 0.867 58 S HN 0.298 nan 8.310 nan 0.000 0.449 59 L N 2.416 123.591 121.223 -0.079 0.000 2.083 59 L HA -0.038 4.304 4.340 0.002 0.000 0.209 59 L C 1.611 178.444 176.870 -0.061 0.000 1.083 59 L CA 2.040 56.826 54.840 -0.090 0.000 0.752 59 L CB -1.049 40.927 42.059 -0.137 0.000 0.899 59 L HN 0.155 nan 8.230 nan 0.000 0.433 60 D N -0.702 119.668 120.400 -0.049 0.000 2.178 60 D HA -0.171 4.471 4.640 0.002 0.000 0.201 60 D C 2.208 178.493 176.300 -0.025 0.000 0.980 60 D CA 1.029 55.009 54.000 -0.033 0.000 0.842 60 D CB -0.134 40.651 40.800 -0.024 0.000 0.948 60 D HN 0.305 nan 8.370 nan 0.000 0.472 61 L N 0.606 121.814 121.223 -0.025 0.000 2.095 61 L HA 0.003 4.345 4.340 0.002 0.000 0.204 61 L C 2.048 178.907 176.870 -0.019 0.000 1.080 61 L CA 1.317 56.147 54.840 -0.017 0.000 0.759 61 L CB -0.708 41.343 42.059 -0.012 0.000 0.914 61 L HN -0.065 nan 8.230 nan 0.000 0.439 62 A N 0.108 122.912 122.820 -0.027 0.000 1.933 62 A HA -0.172 4.149 4.320 0.002 0.000 0.218 62 A C 2.126 179.692 177.584 -0.031 0.000 1.175 62 A CA 1.211 53.232 52.037 -0.027 0.000 0.628 62 A CB -0.691 18.287 19.000 -0.036 0.000 0.814 62 A HN 0.507 nan 8.150 nan 0.000 0.444 63 L N -1.006 120.196 121.223 -0.036 0.000 2.633 63 L HA 0.025 4.366 4.340 0.002 0.000 0.235 63 L C 2.125 178.977 176.870 -0.029 0.000 1.163 63 L CA 0.546 55.364 54.840 -0.036 0.000 0.859 63 L CB -0.467 41.571 42.059 -0.034 0.000 0.973 63 L HN 0.643 nan 8.230 nan 0.000 0.451 64 G N 0.285 109.071 108.800 -0.022 0.000 3.639 64 G HA2 -0.430 3.531 3.960 0.002 0.000 0.224 64 G HA3 -0.430 3.531 3.960 0.002 0.000 0.224 64 G C 0.979 175.873 174.900 -0.011 0.000 1.339 64 G CA 0.878 45.969 45.100 -0.016 0.000 0.933 64 G HN 0.363 nan 8.290 nan 0.000 0.568 65 V N -0.952 118.955 119.914 -0.012 0.000 3.646 65 V HA 0.598 4.719 4.120 0.002 0.000 0.277 65 V C 1.903 177.994 176.094 -0.006 0.000 1.274 65 V CA 1.245 63.541 62.300 -0.007 0.000 1.164 65 V CB -0.397 31.423 31.823 -0.005 0.000 0.926 65 V HN 2.498 nan 8.190 nan 0.000 0.442 66 G N -1.520 107.274 108.800 -0.009 0.000 2.175 66 G HA2 0.215 4.177 3.960 0.002 0.000 0.244 66 G HA3 0.215 4.177 3.960 0.002 0.000 0.244 66 G C 0.696 175.590 174.900 -0.011 0.000 0.982 66 G CA -0.194 44.901 45.100 -0.009 0.000 0.641 66 G HN 2.060 nan 8.290 nan 0.000 0.527 67 G N -1.019 107.773 108.800 -0.013 0.000 2.327 67 G HA2 0.550 4.511 3.960 0.002 0.000 0.291 67 G HA3 0.550 4.511 3.960 0.002 0.000 0.291 67 G C -0.356 174.538 174.900 -0.009 0.000 1.290 67 G CA -0.175 44.917 45.100 -0.012 0.000 0.857 67 G HN 1.563 nan 8.290 nan 0.000 0.520 68 I N -0.284 120.283 120.570 -0.005 0.000 2.529 68 I HA 0.512 4.683 4.170 0.002 0.000 0.284 68 I C -2.074 174.047 176.117 0.006 0.000 1.082 68 I CA -2.034 59.267 61.300 0.001 0.000 1.406 68 I CB 1.253 39.257 38.000 0.008 0.000 1.405 68 I HN 0.235 nan 8.210 nan 0.000 0.548 69 P HA 0.128 nan 4.420 nan 0.000 0.271 69 P C -0.746 176.564 177.300 0.018 0.000 1.226 69 P CA -0.005 63.102 63.100 0.012 0.000 0.765 69 P CB 0.583 32.291 31.700 0.013 0.000 0.835 70 R N 1.850 122.359 120.500 0.015 0.000 2.679 70 R HA 0.377 4.718 4.340 0.002 0.000 0.269 70 R C 1.492 177.805 176.300 0.021 0.000 1.076 70 R CA 0.627 56.737 56.100 0.016 0.000 1.160 70 R CB -0.196 30.111 30.300 0.012 0.000 1.054 70 R HN 0.787 nan 8.270 nan 0.000 0.507 71 G N 0.817 109.631 108.800 0.023 0.000 2.189 71 G HA2 -0.275 3.687 3.960 0.002 0.000 0.267 71 G HA3 -0.275 3.687 3.960 0.002 0.000 0.267 71 G C 0.033 174.956 174.900 0.039 0.000 0.975 71 G CA 0.200 45.316 45.100 0.028 0.000 0.644 71 G HN 0.433 nan 8.290 nan 0.000 0.537 72 R N -0.851 119.676 120.500 0.044 0.000 2.912 72 R HA 0.718 5.059 4.340 0.002 0.000 0.262 72 R C -0.054 176.292 176.300 0.077 0.000 1.057 72 R CA -0.998 55.138 56.100 0.059 0.000 0.981 72 R CB 1.093 31.423 30.300 0.049 0.000 1.201 72 R HN 0.195 nan 8.270 nan 0.000 0.484 73 I N 0.674 121.305 120.570 0.102 0.000 2.385 73 I HA 0.280 4.451 4.170 0.002 0.000 0.294 73 I C 0.020 176.213 176.117 0.127 0.000 0.988 73 I CA -0.170 61.220 61.300 0.149 0.000 1.265 73 I CB 1.946 40.053 38.000 0.178 0.000 1.388 73 I HN 0.276 nan 8.210 nan 0.000 0.480 74 T N 5.139 119.783 114.554 0.149 0.000 2.841 74 T HA 0.235 4.586 4.350 0.002 0.000 0.285 74 T C -0.699 174.098 174.700 0.162 0.000 0.991 74 T CA -0.565 61.603 62.100 0.113 0.000 0.966 74 T CB 1.550 70.459 68.868 0.068 0.000 0.962 74 T HN 0.549 nan 8.240 nan 0.000 0.438 75 E N 3.597 123.883 120.200 0.143 0.000 2.166 75 E HA 0.530 4.881 4.350 0.002 0.000 0.275 75 E C -1.020 175.679 176.600 0.165 0.000 0.941 75 E CA -0.628 55.881 56.400 0.181 0.000 0.784 75 E CB 0.849 30.641 29.700 0.153 0.000 1.115 75 E HN 0.539 nan 8.360 nan 0.000 0.399 76 I N 6.075 126.745 120.570 0.166 0.000 2.411 76 I HA 0.296 4.468 4.170 0.002 0.000 0.284 76 I C -0.908 175.304 176.117 0.158 0.000 1.012 76 I CA -0.872 60.488 61.300 0.100 0.000 1.119 76 I CB 0.642 38.686 38.000 0.072 0.000 1.261 76 I HN 0.506 nan 8.210 nan 0.000 0.448 77 Y N 4.643 124.970 120.300 0.046 0.000 2.634 77 Y HA 0.999 5.550 4.550 0.001 0.000 0.340 77 Y C -0.047 175.879 175.900 0.043 0.000 1.058 77 Y CA -0.936 57.189 58.100 0.042 0.000 1.081 77 Y CB 1.877 40.354 38.460 0.027 0.000 1.295 77 Y HN 0.687 nan 8.280 nan 0.000 0.487 78 G N 0.200 109.154 108.800 0.255 0.000 2.369 78 G HA2 0.304 4.266 3.960 0.002 0.000 0.293 78 G HA3 0.304 4.266 3.960 0.002 0.000 0.293 78 G C -3.485 171.493 174.900 0.131 0.000 1.301 78 G CA -1.192 43.993 45.100 0.141 0.000 0.913 78 G HN 0.565 nan 8.290 nan 0.000 0.540 79 P HA 0.265 nan 4.420 nan 0.000 0.271 79 P C 0.045 177.385 177.300 0.066 0.000 1.233 79 P CA -0.143 63.001 63.100 0.074 0.000 0.789 79 P CB 0.307 32.042 31.700 0.059 0.000 0.951 80 E N -0.078 120.155 120.200 0.057 0.000 2.383 80 E HA 0.197 4.549 4.350 0.002 0.000 0.264 80 E C -0.299 176.327 176.600 0.045 0.000 1.050 80 E CA -0.461 55.970 56.400 0.051 0.000 0.896 80 E CB -0.094 29.632 29.700 0.044 0.000 0.982 80 E HN 0.331 nan 8.360 nan 0.000 0.424 81 S N 1.103 116.828 115.700 0.042 0.000 3.228 81 S HA -0.187 4.285 4.470 0.002 0.000 0.282 81 S C 1.037 175.660 174.600 0.038 0.000 1.286 81 S CA 0.820 59.040 58.200 0.033 0.000 1.066 81 S CB -1.564 61.652 63.200 0.027 0.000 1.277 81 S HN 0.905 nan 8.310 nan 0.000 0.661 82 G N 0.431 109.263 108.800 0.052 0.000 2.464 82 G HA2 0.378 4.339 3.960 0.002 0.000 0.217 82 G HA3 0.378 4.339 3.960 0.002 0.000 0.217 82 G C 1.152 176.108 174.900 0.093 0.000 1.138 82 G CA 0.900 46.039 45.100 0.065 0.000 0.793 82 G HN 1.714 nan 8.290 nan 0.000 0.539 83 G N -0.441 108.411 108.800 0.087 0.000 2.273 83 G HA2 -0.177 3.784 3.960 0.002 0.000 0.162 83 G HA3 -0.177 3.784 3.960 0.002 0.000 0.162 83 G C 1.099 176.101 174.900 0.169 0.000 1.006 83 G CA 0.542 45.712 45.100 0.115 0.000 0.704 83 G HN 0.426 nan 8.290 nan 0.000 0.487 84 K N 0.263 120.739 120.400 0.128 0.000 2.001 84 K HA -0.105 4.216 4.320 0.002 0.000 0.214 84 K C 2.483 179.159 176.600 0.127 0.000 1.050 84 K CA 2.058 58.416 56.287 0.119 0.000 0.934 84 K CB -0.467 32.091 32.500 0.097 0.000 0.718 84 K HN 0.297 nan 8.250 nan 0.000 0.443 85 T N 0.867 115.495 114.554 0.123 0.000 2.746 85 T HA -0.124 4.227 4.350 0.002 0.000 0.267 85 T C 2.005 176.777 174.700 0.119 0.000 1.039 85 T CA 1.784 63.971 62.100 0.144 0.000 1.142 85 T CB -0.415 68.551 68.868 0.163 0.000 0.866 85 T HN 0.295 nan 8.240 nan 0.000 0.444 86 T N 2.484 117.095 114.554 0.095 0.000 2.622 86 T HA -0.039 4.313 4.350 0.002 0.000 0.266 86 T C 1.919 176.673 174.700 0.089 0.000 1.047 86 T CA 1.031 63.136 62.100 0.009 0.000 1.159 86 T CB -0.630 68.133 68.868 -0.175 0.000 0.863 86 T HN 0.207 nan 8.240 nan 0.000 0.422 87 L N 0.592 121.967 121.223 0.254 0.000 1.990 87 L HA -0.230 4.111 4.340 0.002 0.000 0.213 87 L C 2.796 179.750 176.870 0.140 0.000 1.072 87 L CA 1.868 56.884 54.840 0.293 0.000 0.755 87 L CB -0.642 41.572 42.059 0.259 0.000 0.889 87 L HN 0.320 nan 8.230 nan 0.000 0.432 88 A N -0.214 122.675 122.820 0.115 0.000 1.873 88 A HA -0.254 4.068 4.320 0.002 0.000 0.218 88 A C 2.148 179.780 177.584 0.079 0.000 1.193 88 A CA 2.105 54.195 52.037 0.089 0.000 0.629 88 A CB -0.976 18.086 19.000 0.103 0.000 0.826 88 A HN 0.511 nan 8.150 nan 0.000 0.447 89 L N -0.836 120.427 121.223 0.067 0.000 2.083 89 L HA -0.210 4.132 4.340 0.002 0.000 0.209 89 L C 3.099 179.959 176.870 -0.017 0.000 1.083 89 L CA 1.019 55.864 54.840 0.008 0.000 0.752 89 L CB -0.561 41.447 42.059 -0.084 0.000 0.899 89 L HN 0.454 nan 8.230 nan 0.000 0.433 90 A N 0.386 123.206 122.820 0.001 0.000 1.908 90 A HA -0.216 4.105 4.320 0.002 0.000 0.218 90 A C 2.212 179.804 177.584 0.014 0.000 1.181 90 A CA 1.790 53.834 52.037 0.012 0.000 0.627 90 A CB -0.714 18.338 19.000 0.086 0.000 0.818 90 A HN 0.394 nan 8.150 nan 0.000 0.445 91 I N 0.122 120.707 120.570 0.026 0.000 2.252 91 I HA -0.214 3.958 4.170 0.002 0.000 0.245 91 I C 2.552 178.676 176.117 0.011 0.000 1.102 91 I CA 1.497 62.807 61.300 0.018 0.000 1.385 91 I CB -0.408 37.606 38.000 0.023 0.000 1.064 91 I HN 0.355 nan 8.210 nan 0.000 0.414 92 V N -0.304 119.620 119.914 0.016 0.000 2.427 92 V HA -0.154 3.967 4.120 0.002 0.000 0.248 92 V C 2.607 178.699 176.094 -0.004 0.000 1.051 92 V CA 1.571 63.878 62.300 0.013 0.000 1.048 92 V CB -1.220 30.622 31.823 0.032 0.000 0.666 92 V HN 0.311 nan 8.190 nan 0.000 0.456 93 A N -0.268 122.543 122.820 -0.016 0.000 1.908 93 A HA -0.269 4.052 4.320 0.002 0.000 0.218 93 A C 2.215 179.788 177.584 -0.018 0.000 1.181 93 A CA 2.369 54.389 52.037 -0.028 0.000 0.627 93 A CB -0.708 18.265 19.000 -0.044 0.000 0.818 93 A HN 0.613 nan 8.150 nan 0.000 0.445 94 Q N -0.557 119.237 119.800 -0.010 0.000 2.046 94 Q HA 0.065 4.407 4.340 0.002 0.000 0.200 94 Q C 2.181 178.178 176.000 -0.005 0.000 0.975 94 Q CA 1.910 57.709 55.803 -0.007 0.000 0.836 94 Q CB -0.613 28.123 28.738 -0.003 0.000 0.896 94 Q HN 0.577 nan 8.270 nan 0.000 0.428 95 A N -0.004 122.815 122.820 -0.003 0.000 1.972 95 A HA -0.231 4.091 4.320 0.002 0.000 0.219 95 A C 1.943 179.525 177.584 -0.003 0.000 1.169 95 A CA 1.602 53.638 52.037 -0.001 0.000 0.635 95 A CB -0.434 18.567 19.000 0.001 0.000 0.810 95 A HN 0.496 nan 8.150 nan 0.000 0.446 96 Q N -0.445 119.351 119.800 -0.006 0.000 2.096 96 Q HA -0.074 4.267 4.340 0.002 0.000 0.197 96 Q C 1.845 177.839 176.000 -0.010 0.000 0.964 96 Q CA 1.255 57.053 55.803 -0.008 0.000 0.838 96 Q CB -0.155 28.576 28.738 -0.013 0.000 0.906 96 Q HN 0.607 nan 8.270 nan 0.000 0.444 97 K N 0.454 120.847 120.400 -0.011 0.000 2.280 97 K HA -0.053 4.268 4.320 0.002 0.000 0.202 97 K C 1.541 178.137 176.600 -0.007 0.000 1.047 97 K CA 0.968 57.248 56.287 -0.011 0.000 0.942 97 K CB 0.044 32.536 32.500 -0.013 0.000 0.739 97 K HN 0.079 nan 8.250 nan 0.000 0.457 98 A N 0.405 123.221 122.820 -0.005 0.000 2.307 98 A HA 0.258 4.579 4.320 0.002 0.000 0.218 98 A C 1.197 178.779 177.584 -0.002 0.000 1.228 98 A CA 0.593 52.628 52.037 -0.003 0.000 0.857 98 A CB -0.162 18.837 19.000 -0.001 0.000 0.897 98 A HN 0.370 nan 8.150 nan 0.000 0.495 99 G N -1.756 107.041 108.800 -0.004 0.000 2.132 99 G HA2 -0.029 3.932 3.960 0.002 0.000 0.234 99 G HA3 -0.029 3.932 3.960 0.002 0.000 0.234 99 G C 0.649 175.547 174.900 -0.002 0.000 0.989 99 G CA 0.256 45.354 45.100 -0.003 0.000 0.676 99 G HN 1.320 nan 8.290 nan 0.000 0.522 100 G N -1.247 107.551 108.800 -0.002 0.000 2.522 100 G HA2 0.650 4.612 3.960 0.002 0.000 0.304 100 G HA3 0.650 4.612 3.960 0.002 0.000 0.304 100 G C -0.297 174.603 174.900 -0.001 0.000 1.210 100 G CA 0.363 45.463 45.100 -0.001 0.000 0.960 100 G HN 0.590 nan 8.290 nan 0.000 0.497 101 T N -0.351 114.203 114.554 0.000 0.000 2.812 101 T HA 0.475 4.826 4.350 0.002 0.000 0.282 101 T C -0.473 174.229 174.700 0.004 0.000 0.990 101 T CA -0.226 61.875 62.100 0.001 0.000 0.960 101 T CB 0.835 69.704 68.868 0.001 0.000 0.948 101 T HN 0.633 nan 8.240 nan 0.000 0.438 102 C N 2.216 121.521 119.300 0.009 0.000 2.595 102 C HA 1.016 5.477 4.460 0.002 0.000 0.338 102 C C 0.326 175.334 174.990 0.030 0.000 1.219 102 C CA -0.864 58.164 59.018 0.017 0.000 1.811 102 C CB 1.000 28.755 27.740 0.025 0.000 2.313 102 C HN 1.035 nan 8.230 nan 0.000 0.499 103 A N 0.712 123.554 122.820 0.036 0.000 2.475 103 A HA 0.845 5.166 4.320 0.002 0.000 0.301 103 A C -1.514 176.129 177.584 0.099 0.000 1.059 103 A CA -0.253 51.817 52.037 0.056 0.000 0.710 103 A CB 1.054 20.064 19.000 0.015 0.000 1.288 103 A HN 0.820 nan 8.150 nan 0.000 0.408 104 F N 2.345 122.272 119.950 -0.038 0.000 2.460 104 F HA 0.624 5.151 4.527 0.001 0.000 0.341 104 F C -0.671 175.110 175.800 -0.033 0.000 1.130 104 F CA -0.624 57.353 58.000 -0.039 0.000 0.962 104 F CB 1.151 40.137 39.000 -0.023 0.000 1.171 104 F HN 0.430 nan 8.300 nan 0.000 0.436 105 I N 5.259 125.653 120.570 -0.292 0.000 2.307 105 I HA 0.158 4.329 4.170 0.002 0.000 0.287 105 I C -0.875 175.098 176.117 -0.240 0.000 1.054 105 I CA -0.399 60.797 61.300 -0.172 0.000 1.218 105 I CB 0.776 38.664 38.000 -0.187 0.000 1.398 105 I HN 0.493 nan 8.210 nan 0.000 0.475 106 D N 5.520 125.942 120.400 0.037 0.000 2.329 106 D HA 0.507 5.148 4.640 0.002 0.000 0.232 106 D C 0.324 176.704 176.300 0.133 0.000 1.088 106 D CA -0.306 53.789 54.000 0.158 0.000 0.835 106 D CB 1.727 42.831 40.800 0.508 0.000 1.078 106 D HN 0.590 nan 8.370 nan 0.000 0.495 107 A N 3.567 126.401 122.820 0.023 0.000 2.545 107 A HA 0.198 4.519 4.320 0.002 0.000 0.263 107 A C 1.322 178.756 177.584 -0.250 0.000 1.202 107 A CA -0.250 51.739 52.037 -0.079 0.000 0.959 107 A CB 0.208 19.176 19.000 -0.053 0.000 1.124 107 A HN 0.509 nan 8.150 nan 0.000 0.543 108 E N -0.556 119.572 120.200 -0.120 0.000 2.244 108 E HA 0.096 4.447 4.350 0.002 0.000 0.196 108 E C -0.156 176.405 176.600 -0.064 0.000 0.939 108 E CA 0.464 56.804 56.400 -0.101 0.000 0.884 108 E CB 0.070 29.797 29.700 0.045 0.000 0.850 108 E HN 0.500 nan 8.360 nan 0.000 0.481 109 H N -2.175 116.954 119.070 0.099 0.000 2.931 109 H HA -0.154 4.403 4.556 0.002 0.000 0.290 109 H C 0.032 175.395 175.328 0.058 0.000 1.264 109 H CA 0.743 56.835 56.048 0.073 0.000 1.140 109 H CB -2.139 27.652 29.762 0.049 0.000 1.343 109 H HN 0.204 nan 8.280 nan 0.000 0.403 110 A N -0.269 122.658 122.820 0.178 0.000 2.508 110 A HA 0.323 4.645 4.320 0.002 0.000 0.250 110 A C 0.810 178.431 177.584 0.061 0.000 1.208 110 A CA -0.305 51.795 52.037 0.106 0.000 0.960 110 A CB 0.636 19.693 19.000 0.095 0.000 1.099 110 A HN 0.148 nan 8.150 nan 0.000 0.542 111 L N 1.687 122.926 121.223 0.027 0.000 2.615 111 L HA 0.179 4.520 4.340 0.002 0.000 0.271 111 L C -0.422 176.406 176.870 -0.070 0.000 1.183 111 L CA 0.310 55.093 54.840 -0.096 0.000 0.933 111 L CB 0.105 41.963 42.059 -0.335 0.000 1.199 111 L HN 0.223 nan 8.230 nan 0.000 0.487 112 D N 7.163 127.546 120.400 -0.028 0.000 2.428 112 D HA 0.295 4.936 4.640 0.002 0.000 0.221 112 D C -1.941 174.351 176.300 -0.014 0.000 1.123 112 D CA -2.242 51.757 54.000 -0.002 0.000 0.869 112 D CB 1.642 42.462 40.800 0.034 0.000 1.032 112 D HN 0.340 nan 8.370 nan 0.000 0.506 113 P HA -0.118 nan 4.420 nan 0.000 0.217 113 P C 1.589 178.865 177.300 -0.039 0.000 1.150 113 P CA 0.391 63.450 63.100 -0.068 0.000 0.832 113 P CB 0.447 32.105 31.700 -0.069 0.000 0.787 114 V N -0.938 118.971 119.914 -0.009 0.000 2.255 114 V HA -0.282 3.839 4.120 0.002 0.000 0.247 114 V C 2.317 178.433 176.094 0.037 0.000 1.051 114 V CA 1.890 64.193 62.300 0.005 0.000 1.018 114 V CB -1.442 30.388 31.823 0.011 0.000 0.641 114 V HN 0.054 nan 8.190 nan 0.000 0.445 115 Y N 1.499 121.736 120.300 -0.105 0.000 2.181 115 Y HA -0.168 4.384 4.550 0.003 0.000 0.288 115 Y C 2.397 178.229 175.900 -0.115 0.000 1.146 115 Y CA 1.114 59.136 58.100 -0.130 0.000 1.164 115 Y CB -0.814 37.551 38.460 -0.159 0.000 0.982 115 Y HN 0.148 nan 8.280 nan 0.000 0.515 116 A N 0.426 123.154 122.820 -0.153 0.000 1.978 116 A HA -0.196 4.125 4.320 0.002 0.000 0.220 116 A C 2.371 179.835 177.584 -0.199 0.000 1.170 116 A CA 1.783 53.673 52.037 -0.245 0.000 0.636 116 A CB -0.563 18.330 19.000 -0.177 0.000 0.810 116 A HN 0.525 nan 8.150 nan 0.000 0.448 117 R N -0.917 119.505 120.500 -0.130 0.000 2.093 117 R HA 0.047 4.389 4.340 0.002 0.000 0.224 117 R C 2.312 178.550 176.300 -0.105 0.000 1.101 117 R CA 0.924 56.966 56.100 -0.097 0.000 0.979 117 R CB -0.330 29.933 30.300 -0.062 0.000 0.877 117 R HN 0.483 nan 8.270 nan 0.000 0.441 118 A N 0.704 123.457 122.820 -0.112 0.000 2.172 118 A HA -0.039 4.282 4.320 0.002 0.000 0.216 118 A C 1.762 179.244 177.584 -0.169 0.000 1.154 118 A CA 0.905 52.884 52.037 -0.097 0.000 0.701 118 A CB -0.182 18.805 19.000 -0.021 0.000 0.789 118 A HN 0.189 nan 8.150 nan 0.000 0.465 119 L N -1.887 119.178 121.223 -0.262 0.000 2.640 119 L HA 0.261 4.602 4.340 0.002 0.000 0.230 119 L C 1.521 178.302 176.870 -0.148 0.000 1.123 119 L CA 0.546 55.231 54.840 -0.259 0.000 0.900 119 L CB 0.143 41.961 42.059 -0.401 0.000 1.146 119 L HN 0.535 nan 8.230 nan 0.000 0.484 120 G N 0.310 109.039 108.800 -0.119 0.000 2.144 120 G HA2 -0.225 3.737 3.960 0.002 0.000 0.218 120 G HA3 -0.225 3.737 3.960 0.002 0.000 0.218 120 G C 0.132 174.989 174.900 -0.072 0.000 0.988 120 G CA -0.123 44.929 45.100 -0.079 0.000 0.659 120 G HN 0.065 nan 8.290 nan 0.000 0.522 121 V N 1.106 120.965 119.914 -0.091 0.000 2.530 121 V HA 0.400 4.521 4.120 0.002 0.000 0.282 121 V C 0.751 176.806 176.094 -0.064 0.000 1.048 121 V CA -0.292 61.962 62.300 -0.076 0.000 0.997 121 V CB 1.559 33.324 31.823 -0.097 0.000 0.987 121 V HN 0.425 nan 8.190 nan 0.000 0.477 122 N N 3.645 122.317 118.700 -0.048 0.000 2.448 122 N HA 0.066 4.808 4.740 0.002 0.000 0.250 122 N C 1.084 176.568 175.510 -0.044 0.000 1.136 122 N CA 0.393 53.418 53.050 -0.041 0.000 0.953 122 N CB 1.069 39.539 38.487 -0.029 0.000 1.251 122 N HN 0.669 nan 8.380 nan 0.000 0.502 123 T N 1.965 116.487 114.554 -0.054 0.000 2.699 123 T HA -0.145 4.206 4.350 0.002 0.000 0.268 123 T C 0.631 175.303 174.700 -0.046 0.000 1.036 123 T CA 1.508 63.572 62.100 -0.060 0.000 1.147 123 T CB -0.093 68.737 68.868 -0.064 0.000 0.862 123 T HN 0.540 nan 8.240 nan 0.000 0.446 124 D N 0.835 121.213 120.400 -0.036 0.000 2.178 124 D HA -0.050 4.591 4.640 0.002 0.000 0.202 124 D C 1.974 178.261 176.300 -0.021 0.000 0.974 124 D CA 0.807 54.791 54.000 -0.027 0.000 0.841 124 D CB -0.138 40.649 40.800 -0.023 0.000 0.953 124 D HN 0.386 nan 8.370 nan 0.000 0.478 125 E N 0.073 120.261 120.200 -0.020 0.000 2.479 125 E HA 0.051 4.403 4.350 0.002 0.000 0.193 125 E C 0.642 177.236 176.600 -0.009 0.000 1.049 125 E CA -0.250 56.142 56.400 -0.013 0.000 0.870 125 E CB 0.406 30.098 29.700 -0.012 0.000 0.944 125 E HN 0.237 nan 8.360 nan 0.000 0.492 126 L N 2.084 123.298 121.223 -0.015 0.000 2.315 126 L HA 0.194 4.535 4.340 0.002 0.000 0.283 126 L C -0.273 176.602 176.870 0.009 0.000 1.089 126 L CA -0.149 54.688 54.840 -0.005 0.000 0.833 126 L CB 0.210 42.251 42.059 -0.029 0.000 1.170 126 L HN -0.036 nan 8.230 nan 0.000 0.442 127 L N 6.041 127.281 121.223 0.027 0.000 2.360 127 L HA 0.294 4.635 4.340 0.002 0.000 0.276 127 L C -0.150 176.761 176.870 0.069 0.000 1.121 127 L CA -0.226 54.635 54.840 0.035 0.000 0.845 127 L CB 1.366 43.442 42.059 0.029 0.000 1.143 127 L HN 0.345 nan 8.230 nan 0.000 0.452 128 V N 2.586 122.537 119.914 0.062 0.000 2.604 128 V HA 0.505 4.626 4.120 0.002 0.000 0.305 128 V C -0.296 175.848 176.094 0.083 0.000 1.043 128 V CA -0.419 61.943 62.300 0.103 0.000 0.888 128 V CB 2.141 34.009 31.823 0.075 0.000 0.995 128 V HN 0.767 nan 8.190 nan 0.000 0.429 129 S N 3.385 119.148 115.700 0.106 0.000 2.538 129 S HA 0.582 5.053 4.470 0.002 0.000 0.288 129 S C -1.063 173.596 174.600 0.099 0.000 1.108 129 S CA -0.597 57.647 58.200 0.073 0.000 0.971 129 S CB 1.600 64.826 63.200 0.042 0.000 1.041 129 S HN 0.757 nan 8.310 nan 0.000 0.483 130 Q N 3.750 123.605 119.800 0.091 0.000 2.932 130 Q HA 0.321 4.662 4.340 0.002 0.000 0.248 130 Q C -2.527 173.537 176.000 0.107 0.000 0.982 130 Q CA -1.693 54.191 55.803 0.136 0.000 0.730 130 Q CB 1.147 29.966 28.738 0.134 0.000 1.249 130 Q HN 0.459 nan 8.270 nan 0.000 0.476 131 P HA -0.020 nan 4.420 nan 0.000 0.270 131 P C 0.026 177.365 177.300 0.065 0.000 1.227 131 P CA -0.108 63.026 63.100 0.057 0.000 0.788 131 P CB 0.882 32.604 31.700 0.037 0.000 0.926 132 D N -0.578 119.850 120.400 0.046 0.000 2.327 132 D HA 0.025 4.667 4.640 0.002 0.000 0.205 132 D C 0.184 176.504 176.300 0.034 0.000 0.989 132 D CA 0.920 54.946 54.000 0.044 0.000 0.873 132 D CB -0.091 40.729 40.800 0.033 0.000 0.955 132 D HN 0.558 nan 8.370 nan 0.000 0.515 133 N N -2.614 116.103 118.700 0.028 0.000 2.961 133 N HA 0.253 4.995 4.740 0.002 0.000 0.245 133 N C 0.846 176.368 175.510 0.021 0.000 1.404 133 N CA -0.542 52.521 53.050 0.022 0.000 0.880 133 N CB 0.727 39.225 38.487 0.018 0.000 1.461 133 N HN -0.216 nan 8.380 nan 0.000 0.510 134 G N -0.172 108.640 108.800 0.019 0.000 2.469 134 G HA2 -0.292 3.670 3.960 0.002 0.000 0.220 134 G HA3 -0.292 3.670 3.960 0.002 0.000 0.220 134 G C 0.810 175.725 174.900 0.025 0.000 1.136 134 G CA 1.148 46.263 45.100 0.024 0.000 0.759 134 G HN 0.677 nan 8.290 nan 0.000 0.562 135 E N -0.037 120.174 120.200 0.018 0.000 2.023 135 E HA -0.136 4.215 4.350 0.002 0.000 0.196 135 E C 2.460 179.070 176.600 0.016 0.000 1.003 135 E CA 1.356 57.765 56.400 0.015 0.000 0.809 135 E CB -0.402 29.304 29.700 0.011 0.000 0.755 135 E HN 0.608 nan 8.360 nan 0.000 0.449 136 Q N 0.043 119.853 119.800 0.016 0.000 2.112 136 Q HA -0.253 4.088 4.340 0.002 0.000 0.206 136 Q C 2.071 178.080 176.000 0.015 0.000 0.987 136 Q CA 1.810 57.622 55.803 0.015 0.000 0.858 136 Q CB -0.218 28.531 28.738 0.018 0.000 0.905 136 Q HN 0.306 nan 8.270 nan 0.000 0.420 137 A N 0.719 123.549 122.820 0.017 0.000 1.865 137 A HA -0.191 4.130 4.320 0.002 0.000 0.217 137 A C 2.059 179.649 177.584 0.011 0.000 1.191 137 A CA 1.555 53.598 52.037 0.010 0.000 0.623 137 A CB -0.877 18.131 19.000 0.013 0.000 0.826 137 A HN 0.467 nan 8.150 nan 0.000 0.444 138 L N -0.903 120.339 121.223 0.031 0.000 2.083 138 L HA -0.191 4.150 4.340 0.002 0.000 0.209 138 L C 2.667 179.550 176.870 0.021 0.000 1.083 138 L CA 1.622 56.489 54.840 0.044 0.000 0.752 138 L CB -0.471 41.618 42.059 0.051 0.000 0.899 138 L HN 0.440 nan 8.230 nan 0.000 0.433 139 E N 1.031 121.239 120.200 0.013 0.000 2.047 139 E HA -0.170 4.182 4.350 0.002 0.000 0.191 139 E C 2.085 178.687 176.600 0.003 0.000 0.987 139 E CA 1.373 57.777 56.400 0.007 0.000 0.799 139 E CB -0.211 29.493 29.700 0.007 0.000 0.752 139 E HN 0.406 nan 8.360 nan 0.000 0.449 140 I N 0.289 120.860 120.570 0.002 0.000 2.286 140 I HA -0.275 3.897 4.170 0.002 0.000 0.248 140 I C 2.459 178.569 176.117 -0.012 0.000 1.115 140 I CA 1.345 62.643 61.300 -0.003 0.000 1.392 140 I CB -0.290 37.709 38.000 -0.002 0.000 1.065 140 I HN 0.258 nan 8.210 nan 0.000 0.418 141 M N 0.828 120.417 119.600 -0.018 0.000 2.117 141 M HA -0.235 4.246 4.480 0.002 0.000 0.262 141 M C 2.088 178.379 176.300 -0.015 0.000 1.065 141 M CA 1.935 57.216 55.300 -0.032 0.000 1.114 141 M CB -0.388 32.191 32.600 -0.036 0.000 1.361 141 M HN 0.081 nan 8.290 nan 0.000 0.408 142 E N 0.023 120.221 120.200 -0.003 0.000 2.051 142 E HA -0.176 4.175 4.350 0.002 0.000 0.192 142 E C 2.039 178.638 176.600 -0.002 0.000 0.991 142 E CA 1.676 58.075 56.400 -0.000 0.000 0.799 142 E CB -0.279 29.422 29.700 0.001 0.000 0.748 142 E HN 0.612 nan 8.360 nan 0.000 0.449 143 L N 0.562 121.783 121.223 -0.002 0.000 2.042 143 L HA -0.253 4.088 4.340 0.002 0.000 0.210 143 L C 2.538 179.407 176.870 -0.003 0.000 1.076 143 L CA 0.983 55.822 54.840 -0.001 0.000 0.749 143 L CB -0.437 41.622 42.059 -0.000 0.000 0.893 143 L HN 0.241 nan 8.230 nan 0.000 0.432 144 L N -1.078 120.141 121.223 -0.006 0.000 2.005 144 L HA -0.198 4.143 4.340 0.002 0.000 0.207 144 L C 2.581 179.448 176.870 -0.006 0.000 1.072 144 L CA 0.979 55.815 54.840 -0.007 0.000 0.744 144 L CB -0.572 41.479 42.059 -0.013 0.000 0.895 144 L HN 0.061 nan 8.230 nan 0.000 0.433 145 V N 0.053 119.962 119.914 -0.008 0.000 2.490 145 V HA -0.285 3.836 4.120 0.002 0.000 0.250 145 V C 2.642 178.735 176.094 -0.000 0.000 1.061 145 V CA 1.784 64.082 62.300 -0.005 0.000 1.064 145 V CB -0.468 31.354 31.823 -0.003 0.000 0.670 145 V HN 0.429 nan 8.190 nan 0.000 0.461 146 R N 0.020 120.520 120.500 -0.000 0.000 2.235 146 R HA -0.082 4.259 4.340 0.002 0.000 0.213 146 R C 2.365 178.666 176.300 0.001 0.000 1.059 146 R CA 1.308 57.408 56.100 0.001 0.000 0.997 146 R CB -0.214 30.087 30.300 0.001 0.000 0.884 146 R HN 0.744 nan 8.270 nan 0.000 0.462 147 S N -1.059 114.641 115.700 0.000 0.000 2.489 147 S HA 0.010 4.482 4.470 0.002 0.000 0.228 147 S C 1.469 176.069 174.600 0.001 0.000 0.995 147 S CA 0.812 59.013 58.200 0.001 0.000 0.934 147 S CB 0.075 63.275 63.200 0.000 0.000 0.771 147 S HN 0.516 nan 8.310 nan 0.000 0.522 148 G N 0.652 109.453 108.800 0.001 0.000 2.180 148 G HA2 -0.228 3.733 3.960 0.002 0.000 0.263 148 G HA3 -0.228 3.733 3.960 0.002 0.000 0.263 148 G C 0.631 175.532 174.900 0.002 0.000 0.989 148 G CA 0.192 45.293 45.100 0.002 0.000 0.692 148 G HN 1.507 nan 8.290 nan 0.000 0.526 149 A N -0.648 122.172 122.820 0.001 0.000 2.470 149 A HA 0.671 4.993 4.320 0.002 0.000 0.251 149 A C 0.600 178.184 177.584 0.000 0.000 1.245 149 A CA 0.082 52.120 52.037 0.001 0.000 0.932 149 A CB 0.409 19.409 19.000 0.001 0.000 1.037 149 A HN 0.402 nan 8.150 nan 0.000 0.522 150 I N 0.976 121.545 120.570 -0.001 0.000 2.354 150 I HA 0.272 4.443 4.170 0.002 0.000 0.292 150 I C -0.246 175.869 176.117 -0.003 0.000 0.989 150 I CA -0.322 60.977 61.300 -0.003 0.000 1.188 150 I CB 1.301 39.297 38.000 -0.006 0.000 1.342 150 I HN 0.069 nan 8.210 nan 0.000 0.457 151 D N 4.430 124.829 120.400 -0.002 0.000 2.162 151 D HA 0.054 4.696 4.640 0.002 0.000 0.205 151 D C 0.317 176.615 176.300 -0.004 0.000 0.964 151 D CA 1.267 55.266 54.000 -0.001 0.000 0.847 151 D CB 0.527 41.328 40.800 0.001 0.000 0.988 151 D HN 0.218 nan 8.370 nan 0.000 0.480 152 V N 0.761 120.672 119.914 -0.006 0.000 2.733 152 V HA 0.385 4.506 4.120 0.002 0.000 0.306 152 V C -0.786 175.293 176.094 -0.025 0.000 1.084 152 V CA -0.861 61.431 62.300 -0.013 0.000 0.905 152 V CB 2.847 34.669 31.823 -0.002 0.000 1.010 152 V HN -0.259 nan 8.190 nan 0.000 0.424 153 V N 5.119 124.996 119.914 -0.061 0.000 2.444 153 V HA 0.551 4.673 4.120 0.002 0.000 0.294 153 V C -0.368 175.612 176.094 -0.189 0.000 1.022 153 V CA -0.623 61.612 62.300 -0.108 0.000 0.850 153 V CB 2.010 33.756 31.823 -0.127 0.000 0.992 153 V HN 0.603 nan 8.190 nan 0.000 0.426 154 V N 5.477 125.257 119.914 -0.224 0.000 2.435 154 V HA 0.500 4.621 4.120 0.002 0.000 0.290 154 V C -0.183 175.575 176.094 -0.560 0.000 1.030 154 V CA -0.626 61.467 62.300 -0.344 0.000 0.881 154 V CB 2.046 33.720 31.823 -0.248 0.000 0.983 154 V HN 0.596 nan 8.190 nan 0.000 0.445 155 V N 3.627 123.192 119.914 -0.582 0.000 2.357 155 V HA 0.459 4.581 4.120 0.002 0.000 0.284 155 V C -0.738 175.121 176.094 -0.391 0.000 1.018 155 V CA -0.306 61.665 62.300 -0.549 0.000 0.841 155 V CB 1.656 33.040 31.823 -0.732 0.000 0.991 155 V HN 0.949 nan 8.190 nan 0.000 0.437 156 D N 3.381 123.539 120.400 -0.404 0.000 2.469 156 D HA 0.609 5.250 4.640 0.002 0.000 0.251 156 D C -0.220 176.025 176.300 -0.091 0.000 1.173 156 D CA 0.033 53.902 54.000 -0.218 0.000 0.882 156 D CB 1.722 42.377 40.800 -0.242 0.000 1.129 156 D HN 0.656 nan 8.370 nan 0.000 0.549 157 S N 1.033 116.714 115.700 -0.031 0.000 2.811 157 S HA 0.432 4.904 4.470 0.002 0.000 0.311 157 S C 0.979 175.612 174.600 0.056 0.000 1.152 157 S CA -0.599 57.608 58.200 0.011 0.000 0.864 157 S CB 0.958 64.178 63.200 0.035 0.000 1.226 157 S HN 0.028 nan 8.310 nan 0.000 0.541 158 V N 1.307 121.284 119.914 0.105 0.000 2.343 158 V HA -0.077 4.044 4.120 0.002 0.000 0.247 158 V C 3.041 179.166 176.094 0.052 0.000 1.051 158 V CA 2.380 64.745 62.300 0.110 0.000 1.036 158 V CB -1.851 30.026 31.823 0.090 0.000 0.654 158 V HN 0.962 nan 8.190 nan 0.000 0.451 159 A N 0.393 123.234 122.820 0.036 0.000 1.858 159 A HA -0.116 4.206 4.320 0.002 0.000 0.216 159 A C 2.429 180.019 177.584 0.009 0.000 1.190 159 A CA 2.096 54.144 52.037 0.018 0.000 0.617 159 A CB -0.971 18.039 19.000 0.017 0.000 0.827 159 A HN 0.603 nan 8.150 nan 0.000 0.443 160 A N -1.028 121.793 122.820 0.002 0.000 2.076 160 A HA 0.012 4.334 4.320 0.002 0.000 0.220 160 A C 1.251 178.828 177.584 -0.012 0.000 1.160 160 A CA 1.042 53.067 52.037 -0.019 0.000 0.653 160 A CB -0.548 18.424 19.000 -0.048 0.000 0.801 160 A HN 0.391 nan 8.150 nan 0.000 0.455 161 L N 2.306 123.534 121.223 0.009 0.000 3.053 161 L HA 0.031 4.372 4.340 0.002 0.000 0.244 161 L C 1.290 178.169 176.870 0.015 0.000 1.430 161 L CA 0.720 55.572 54.840 0.019 0.000 1.143 161 L CB -1.732 40.355 42.059 0.047 0.000 1.539 161 L HN 0.440 nan 8.230 nan 0.000 0.442 162 T N -1.067 113.490 114.554 0.006 0.000 2.940 162 T HA 0.235 4.586 4.350 0.002 0.000 0.309 162 T C -2.255 172.451 174.700 0.010 0.000 1.056 162 T CA -1.345 60.758 62.100 0.007 0.000 1.137 162 T CB 0.474 69.344 68.868 0.003 0.000 0.976 162 T HN 0.086 nan 8.240 nan 0.000 0.547 163 P HA 0.154 nan 4.420 nan 0.000 0.269 163 P C 0.994 178.300 177.300 0.010 0.000 1.215 163 P CA -0.746 62.360 63.100 0.010 0.000 0.780 163 P CB 0.547 32.251 31.700 0.007 0.000 0.898 164 R N 2.891 123.397 120.500 0.011 0.000 2.088 164 R HA -0.164 4.177 4.340 0.002 0.000 0.232 164 R C 1.809 178.114 176.300 0.010 0.000 1.136 164 R CA 2.464 58.571 56.100 0.011 0.000 0.926 164 R CB -1.440 28.866 30.300 0.011 0.000 0.837 164 R HN 0.522 nan 8.270 nan 0.000 0.429 165 A N 0.911 123.736 122.820 0.008 0.000 2.139 165 A HA -0.182 4.140 4.320 0.002 0.000 0.221 165 A C 1.847 179.435 177.584 0.007 0.000 1.159 165 A CA 1.669 53.710 52.037 0.007 0.000 0.662 165 A CB -0.497 18.506 19.000 0.006 0.000 0.796 165 A HN 0.649 nan 8.150 nan 0.000 0.463 166 E N -0.688 119.517 120.200 0.007 0.000 2.445 166 E HA 0.212 4.563 4.350 0.002 0.000 0.189 166 E C 0.047 176.652 176.600 0.008 0.000 1.069 166 E CA -0.185 56.219 56.400 0.007 0.000 0.871 166 E CB -0.071 29.632 29.700 0.006 0.000 0.991 166 E HN 0.696 nan 8.360 nan 0.000 0.481 177 G N 1.848 110.649 108.800 0.002 0.000 2.173 177 G HA2 -0.215 3.747 3.960 0.002 0.000 0.174 177 G HA3 -0.215 3.747 3.960 0.002 0.000 0.174 177 G C 0.611 175.512 174.900 0.002 0.000 1.025 177 G CA 0.056 45.157 45.100 0.002 0.000 0.706 177 G HN 0.531 nan 8.290 nan 0.000 0.499 178 L N -2.575 118.649 121.223 0.003 0.000 2.313 178 L HA 0.283 4.624 4.340 0.002 0.000 0.214 178 L C 2.182 179.054 176.870 0.003 0.000 1.119 178 L CA 1.580 56.422 54.840 0.003 0.000 0.809 178 L CB -0.191 41.870 42.059 0.003 0.000 0.933 178 L HN 0.319 nan 8.230 nan 0.000 0.449 179 Q N 0.927 120.728 119.800 0.003 0.000 2.187 179 Q HA -0.056 4.286 4.340 0.002 0.000 0.199 179 Q C 2.305 178.306 176.000 0.002 0.000 0.957 179 Q CA 1.184 56.989 55.803 0.003 0.000 0.857 179 Q CB 0.005 28.745 28.738 0.003 0.000 0.929 179 Q HN 0.679 nan 8.270 nan 0.000 0.453 180 A N 1.066 123.888 122.820 0.003 0.000 2.015 180 A HA -0.177 4.145 4.320 0.002 0.000 0.219 180 A C 2.011 179.601 177.584 0.011 0.000 1.163 180 A CA 1.399 53.440 52.037 0.007 0.000 0.646 180 A CB -0.395 18.609 19.000 0.007 0.000 0.806 180 A HN 0.352 nan 8.150 nan 0.000 0.448 181 R N -0.796 119.709 120.500 0.007 0.000 2.156 181 R HA 0.054 4.396 4.340 0.002 0.000 0.207 181 R C 1.977 178.279 176.300 0.003 0.000 1.040 181 R CA 0.966 57.071 56.100 0.008 0.000 1.013 181 R CB -0.324 29.979 30.300 0.005 0.000 0.931 181 R HN 0.405 nan 8.270 nan 0.000 0.465 182 L N 0.989 122.213 121.223 0.000 0.000 1.989 182 L HA -0.152 4.189 4.340 0.002 0.000 0.211 182 L C 2.020 178.882 176.870 -0.014 0.000 1.071 182 L CA 1.857 56.695 54.840 -0.003 0.000 0.749 182 L CB -0.471 41.589 42.059 0.001 0.000 0.890 182 L HN 0.163 nan 8.230 nan 0.000 0.431 183 M N -0.383 119.208 119.600 -0.017 0.000 2.065 183 M HA -0.186 4.295 4.480 0.002 0.000 0.259 183 M C 2.434 178.703 176.300 -0.052 0.000 1.071 183 M CA 2.075 57.349 55.300 -0.043 0.000 1.109 183 M CB -1.612 30.961 32.600 -0.045 0.000 1.313 183 M HN 0.381 nan 8.290 nan 0.000 0.408 184 S N 0.232 115.935 115.700 0.005 0.000 2.374 184 S HA -0.226 4.245 4.470 0.002 0.000 0.227 184 S C 1.873 176.464 174.600 -0.015 0.000 1.037 184 S CA 1.625 59.859 58.200 0.057 0.000 1.024 184 S CB -0.358 62.892 63.200 0.084 0.000 0.861 184 S HN 0.397 nan 8.310 nan 0.000 0.456 185 Q N 1.365 121.153 119.800 -0.020 0.000 2.020 185 Q HA 0.061 4.402 4.340 0.002 0.000 0.202 185 Q C 2.164 178.125 176.000 -0.064 0.000 0.982 185 Q CA 1.930 57.715 55.803 -0.029 0.000 0.838 185 Q CB -0.731 27.999 28.738 -0.014 0.000 0.899 185 Q HN 0.500 nan 8.270 nan 0.000 0.423 186 A N -0.404 122.375 122.820 -0.069 0.000 1.930 186 A HA -0.008 4.313 4.320 0.002 0.000 0.215 186 A C 2.117 179.617 177.584 -0.140 0.000 1.176 186 A CA 0.839 52.833 52.037 -0.072 0.000 0.632 186 A CB -0.588 18.393 19.000 -0.031 0.000 0.819 186 A HN 0.416 nan 8.150 nan 0.000 0.445 187 L N -0.699 120.384 121.223 -0.234 0.000 2.083 187 L HA -0.188 4.154 4.340 0.002 0.000 0.209 187 L C 2.809 179.287 176.870 -0.654 0.000 1.083 187 L CA 1.597 56.177 54.840 -0.433 0.000 0.752 187 L CB -0.463 41.256 42.059 -0.567 0.000 0.899 187 L HN 0.486 nan 8.230 nan 0.000 0.433 188 R N 0.994 121.135 120.500 -0.599 0.000 2.070 188 R HA -0.212 4.129 4.340 0.002 0.000 0.233 188 R C 2.269 178.453 176.300 -0.194 0.000 1.137 188 R CA 1.826 57.681 56.100 -0.408 0.000 0.945 188 R CB -0.091 30.137 30.300 -0.121 0.000 0.845 188 R HN 0.260 nan 8.270 nan 0.000 0.430 189 K N 0.676 120.998 120.400 -0.131 0.000 2.026 189 K HA -0.120 4.202 4.320 0.002 0.000 0.208 189 K C 2.089 178.652 176.600 -0.062 0.000 1.048 189 K CA 1.224 57.471 56.287 -0.068 0.000 0.929 189 K CB -0.309 32.163 32.500 -0.047 0.000 0.713 189 K HN 0.162 nan 8.250 nan 0.000 0.439 190 L N 1.365 122.539 121.223 -0.081 0.000 2.046 190 L HA -0.180 4.161 4.340 0.002 0.000 0.208 190 L C 1.818 178.667 176.870 -0.035 0.000 1.077 190 L CA 2.015 56.830 54.840 -0.042 0.000 0.747 190 L CB -1.057 40.991 42.059 -0.019 0.000 0.896 190 L HN 0.239 nan 8.230 nan 0.000 0.432 191 T N 0.613 115.118 114.554 -0.082 0.000 2.684 191 T HA -0.177 4.174 4.350 0.002 0.000 0.267 191 T C 1.951 176.660 174.700 0.014 0.000 1.036 191 T CA 1.648 63.733 62.100 -0.025 0.000 1.148 191 T CB -0.244 68.604 68.868 -0.032 0.000 0.863 191 T HN 0.574 nan 8.240 nan 0.000 0.436 192 A N 1.124 123.947 122.820 0.005 0.000 1.851 192 A HA -0.098 4.223 4.320 0.002 0.000 0.216 192 A C 2.257 179.851 177.584 0.017 0.000 1.195 192 A CA 1.737 53.786 52.037 0.020 0.000 0.622 192 A CB -0.930 18.079 19.000 0.015 0.000 0.831 192 A HN 0.458 nan 8.150 nan 0.000 0.444 193 I N -0.695 119.880 120.570 0.008 0.000 2.179 193 I HA -0.205 3.966 4.170 0.002 0.000 0.242 193 I C 2.174 178.299 176.117 0.013 0.000 1.088 193 I CA 1.580 62.885 61.300 0.009 0.000 1.357 193 I CB -0.386 37.616 38.000 0.004 0.000 1.051 193 I HN 0.338 nan 8.210 nan 0.000 0.409 194 L N 0.228 121.461 121.223 0.016 0.000 2.042 194 L HA -0.213 4.128 4.340 0.002 0.000 0.210 194 L C 2.486 179.371 176.870 0.026 0.000 1.076 194 L CA 2.120 56.974 54.840 0.022 0.000 0.749 194 L CB -1.036 41.042 42.059 0.032 0.000 0.893 194 L HN 0.246 nan 8.230 nan 0.000 0.432 195 S N -0.124 115.594 115.700 0.031 0.000 2.461 195 S HA -0.210 4.261 4.470 0.002 0.000 0.246 195 S C 0.955 175.570 174.600 0.025 0.000 1.007 195 S CA 1.732 59.951 58.200 0.033 0.000 0.976 195 S CB -0.605 62.617 63.200 0.037 0.000 0.763 195 S HN 0.719 nan 8.310 nan 0.000 0.508 196 K N 0.404 120.816 120.400 0.020 0.000 3.206 196 K HA 0.314 4.635 4.320 0.002 0.000 0.180 196 K C 0.182 176.790 176.600 0.013 0.000 1.088 196 K CA -0.080 56.216 56.287 0.016 0.000 0.872 196 K CB 0.445 32.954 32.500 0.015 0.000 0.976 196 K HN 0.167 nan 8.250 nan 0.000 0.564 197 T N -4.753 109.808 114.554 0.013 0.000 3.092 197 T HA 0.228 4.579 4.350 0.002 0.000 0.273 197 T C 1.374 176.079 174.700 0.009 0.000 0.898 197 T CA 0.365 62.471 62.100 0.010 0.000 0.868 197 T CB 0.526 69.400 68.868 0.009 0.000 1.228 197 T HN 0.524 nan 8.240 nan 0.000 0.555 198 G N 1.566 110.373 108.800 0.011 0.000 2.155 198 G HA2 -0.244 3.717 3.960 0.002 0.000 0.257 198 G HA3 -0.244 3.717 3.960 0.002 0.000 0.257 198 G C 0.093 174.997 174.900 0.008 0.000 0.983 198 G CA 0.434 45.540 45.100 0.010 0.000 0.676 198 G HN 0.783 nan 8.290 nan 0.000 0.528 199 T N 1.006 115.565 114.554 0.008 0.000 2.771 199 T HA 0.643 4.994 4.350 0.002 0.000 0.291 199 T C 0.444 175.149 174.700 0.008 0.000 0.954 199 T CA 0.508 62.610 62.100 0.004 0.000 1.045 199 T CB 1.685 70.554 68.868 0.001 0.000 0.917 199 T HN 1.237 nan 8.240 nan 0.000 0.484 200 A N 2.839 125.661 122.820 0.004 0.000 2.252 200 A HA 0.717 5.038 4.320 0.002 0.000 0.309 200 A C 0.319 177.900 177.584 -0.005 0.000 1.285 200 A CA -0.811 51.231 52.037 0.009 0.000 0.900 200 A CB 0.171 19.176 19.000 0.008 0.000 1.157 200 A HN 0.973 nan 8.150 nan 0.000 0.536 201 A N 3.789 126.614 122.820 0.009 0.000 2.260 201 A HA 0.636 4.958 4.320 0.002 0.000 0.308 201 A C -0.363 177.212 177.584 -0.015 0.000 1.254 201 A CA -0.370 51.648 52.037 -0.032 0.000 0.874 201 A CB 0.037 19.048 19.000 0.018 0.000 1.153 201 A HN 0.618 nan 8.150 nan 0.000 0.527 202 I N 2.591 123.087 120.570 -0.123 0.000 2.354 202 I HA 0.384 4.555 4.170 0.002 0.000 0.292 202 I C -0.865 175.127 176.117 -0.210 0.000 0.989 202 I CA -0.994 60.265 61.300 -0.068 0.000 1.188 202 I CB 0.638 38.607 38.000 -0.051 0.000 1.342 202 I HN 0.492 nan 8.210 nan 0.000 0.457 203 F N 6.109 126.051 119.950 -0.014 0.000 2.426 203 F HA 0.510 5.038 4.527 0.001 0.000 0.348 203 F C 0.497 176.300 175.800 0.005 0.000 1.124 203 F CA -0.447 57.541 58.000 -0.019 0.000 1.008 203 F CB 1.450 40.448 39.000 -0.003 0.000 1.139 203 F HN 0.218 nan 8.300 nan 0.000 0.452 204 I N 3.801 124.444 120.570 0.122 0.000 2.396 204 I HA 0.244 4.415 4.170 0.002 0.000 0.292 204 I C -0.318 175.883 176.117 0.140 0.000 0.999 204 I CA -0.439 60.928 61.300 0.112 0.000 1.310 204 I CB 1.063 39.097 38.000 0.056 0.000 1.404 204 I HN 0.500 nan 8.210 nan 0.000 0.496 205 N N 5.530 124.326 118.700 0.158 0.000 2.461 205 N HA 0.196 4.938 4.740 0.002 0.000 0.284 205 N C -1.236 174.363 175.510 0.148 0.000 1.049 205 N CA -0.618 52.518 53.050 0.144 0.000 0.889 205 N CB 1.725 40.300 38.487 0.146 0.000 1.365 205 N HN 0.409 nan 8.380 nan 0.000 0.499 206 Q N 1.662 121.523 119.800 0.101 0.000 2.294 206 Q HA 0.342 4.684 4.340 0.002 0.000 0.257 206 Q C -0.221 175.829 176.000 0.085 0.000 0.955 206 Q CA -0.301 55.558 55.803 0.093 0.000 0.936 206 Q CB 2.094 30.871 28.738 0.065 0.000 1.188 206 Q HN 0.336 nan 8.270 nan 0.000 0.420 224 G N 0.590 109.364 108.800 -0.044 0.000 2.598 224 G HA2 0.039 4.001 3.960 0.002 0.000 0.215 224 G HA3 0.039 4.001 3.960 0.002 0.000 0.215 224 G C 1.500 176.361 174.900 -0.064 0.000 1.131 224 G CA 1.062 46.117 45.100 -0.075 0.000 0.785 224 G HN 0.349 nan 8.290 nan 0.000 0.539 225 R N 0.361 120.858 120.500 -0.006 0.000 2.153 225 R HA 0.273 4.615 4.340 0.002 0.000 0.218 225 R C 2.676 179.080 176.300 0.174 0.000 1.072 225 R CA 1.190 57.333 56.100 0.071 0.000 0.990 225 R CB -0.256 30.103 30.300 0.099 0.000 0.889 225 R HN 0.232 nan 8.270 nan 0.000 0.452 226 A N 0.067 122.962 122.820 0.125 0.000 1.898 226 A HA -0.035 4.286 4.320 0.002 0.000 0.214 226 A C 2.051 179.782 177.584 0.245 0.000 1.183 226 A CA 0.764 52.935 52.037 0.225 0.000 0.622 226 A CB -0.525 18.587 19.000 0.186 0.000 0.824 226 A HN 0.310 nan 8.150 nan 0.000 0.444 227 L N -0.388 120.863 121.223 0.046 0.000 2.017 227 L HA -0.221 4.121 4.340 0.002 0.000 0.208 227 L C 2.664 179.503 176.870 -0.052 0.000 1.073 227 L CA 2.071 56.878 54.840 -0.056 0.000 0.745 227 L CB -0.358 41.584 42.059 -0.194 0.000 0.894 227 L HN 0.481 nan 8.230 nan 0.000 0.432 228 K N -0.389 119.931 120.400 -0.133 0.000 2.089 228 K HA -0.257 4.064 4.320 0.002 0.000 0.210 228 K C 1.897 178.235 176.600 -0.437 0.000 1.048 228 K CA 2.059 58.155 56.287 -0.319 0.000 0.926 228 K CB -0.179 32.037 32.500 -0.474 0.000 0.714 228 K HN 0.197 nan 8.250 nan 0.000 0.448 229 F N -1.400 118.474 119.950 -0.127 0.000 2.473 229 F HA 0.024 4.552 4.527 0.002 0.000 0.294 229 F C 1.628 177.274 175.800 -0.256 0.000 1.103 229 F CA 0.346 58.217 58.000 -0.215 0.000 1.442 229 F CB -0.063 38.747 39.000 -0.317 0.000 1.097 229 F HN -0.002 nan 8.300 nan 0.000 0.547 230 Y N 0.234 120.579 120.300 0.075 0.000 2.448 230 Y HA 0.351 4.902 4.550 0.002 0.000 0.289 230 Y C 1.630 177.531 175.900 0.002 0.000 1.114 230 Y CA -0.294 57.824 58.100 0.029 0.000 1.235 230 Y CB -0.788 37.666 38.460 -0.010 0.000 1.045 230 Y HN -0.138 nan 8.280 nan 0.000 0.554 231 A N -0.237 122.644 122.820 0.100 0.000 2.462 231 A HA 0.229 4.550 4.320 0.002 0.000 0.243 231 A C 1.205 178.812 177.584 0.039 0.000 1.076 231 A CA 0.493 52.568 52.037 0.063 0.000 0.773 231 A CB 0.177 19.193 19.000 0.026 0.000 1.010 231 A HN 0.315 nan 8.150 nan 0.000 0.493 232 S N 0.004 115.731 115.700 0.045 0.000 2.492 232 S HA 0.243 4.714 4.470 0.002 0.000 0.218 232 S C 0.226 174.824 174.600 -0.004 0.000 1.016 232 S CA 0.307 58.520 58.200 0.022 0.000 0.916 232 S CB 0.180 63.401 63.200 0.034 0.000 0.791 232 S HN 0.553 nan 8.310 nan 0.000 0.513 233 V N 1.590 121.509 119.914 0.008 0.000 2.808 233 V HA 0.513 4.635 4.120 0.002 0.000 0.308 233 V C -0.860 175.244 176.094 0.017 0.000 1.099 233 V CA -0.823 61.473 62.300 -0.007 0.000 0.920 233 V CB 2.218 34.041 31.823 -0.001 0.000 1.014 233 V HN 0.091 nan 8.190 nan 0.000 0.425 234 R N 3.508 124.014 120.500 0.009 0.000 2.500 234 R HA 0.602 4.944 4.340 0.002 0.000 0.299 234 R C -1.806 174.512 176.300 0.031 0.000 1.038 234 R CA -0.758 55.385 56.100 0.073 0.000 0.903 234 R CB 1.733 32.100 30.300 0.112 0.000 1.177 234 R HN 0.385 nan 8.270 nan 0.000 0.455 235 L N 2.682 123.898 121.223 -0.011 0.000 2.282 235 L HA 0.290 4.632 4.340 0.002 0.000 0.288 235 L C 0.010 176.663 176.870 -0.362 0.000 1.033 235 L CA -0.269 54.499 54.840 -0.120 0.000 0.807 235 L CB 1.303 43.313 42.059 -0.081 0.000 1.209 235 L HN 0.533 nan 8.230 nan 0.000 0.423 236 D N 3.645 123.799 120.400 -0.410 0.000 2.317 236 D HA 0.284 4.925 4.640 0.002 0.000 0.234 236 D C -1.177 174.930 176.300 -0.321 0.000 1.112 236 D CA -0.206 53.400 54.000 -0.656 0.000 0.840 236 D CB 1.343 41.910 40.800 -0.388 0.000 1.078 236 D HN 0.187 nan 8.370 nan 0.000 0.486 237 V N 5.815 125.560 119.914 -0.280 0.000 2.409 237 V HA 0.533 4.654 4.120 0.002 0.000 0.291 237 V C 0.072 176.146 176.094 -0.034 0.000 1.020 237 V CA -0.732 61.512 62.300 -0.092 0.000 0.848 237 V CB 1.453 33.267 31.823 -0.015 0.000 0.990 237 V HN 0.615 nan 8.190 nan 0.000 0.430 238 R N 2.881 123.384 120.500 0.005 0.000 2.629 238 R HA 0.596 4.938 4.340 0.002 0.000 0.266 238 R C -1.315 175.013 176.300 0.048 0.000 1.051 238 R CA -1.074 55.043 56.100 0.029 0.000 0.895 238 R CB 1.920 32.230 30.300 0.017 0.000 1.246 238 R HN 0.425 nan 8.270 nan 0.000 0.459 239 K N 2.605 123.037 120.400 0.054 0.000 2.295 239 K HA 0.339 4.660 4.320 0.002 0.000 0.270 239 K C 0.117 176.742 176.600 0.042 0.000 1.011 239 K CA -0.276 56.045 56.287 0.056 0.000 0.953 239 K CB 0.715 33.245 32.500 0.050 0.000 0.956 239 K HN 0.572 nan 8.250 nan 0.000 0.477 240 I N -1.690 118.905 120.570 0.041 0.000 2.608 240 I HA 0.676 4.848 4.170 0.002 0.000 0.295 240 I C 0.267 176.401 176.117 0.029 0.000 1.049 240 I CA -0.656 60.663 61.300 0.031 0.000 1.063 240 I CB 1.832 39.849 38.000 0.027 0.000 1.248 240 I HN 0.775 nan 8.210 nan 0.000 0.424 241 G N 4.269 113.083 108.800 0.023 0.000 2.645 241 G HA2 -0.134 3.828 3.960 0.002 0.000 0.239 241 G HA3 -0.134 3.828 3.960 0.002 0.000 0.239 241 G C -0.729 174.182 174.900 0.018 0.000 1.331 241 G CA -0.427 44.685 45.100 0.019 0.000 0.890 241 G HN 0.892 nan 8.290 nan 0.000 0.572 242 Q N 0.302 120.111 119.800 0.015 0.000 2.230 242 Q HA 0.581 4.922 4.340 0.002 0.000 0.248 242 Q C -1.920 174.089 176.000 0.014 0.000 0.915 242 Q CA -1.490 54.321 55.803 0.012 0.000 0.900 242 Q CB 0.424 29.167 28.738 0.008 0.000 1.229 242 Q HN 0.455 nan 8.270 nan 0.000 0.439 243 P HA 0.173 nan 4.420 nan 0.000 0.288 243 P C -0.243 177.062 177.300 0.009 0.000 1.291 243 P CA -0.055 63.052 63.100 0.012 0.000 0.766 243 P CB 0.450 32.151 31.700 0.002 0.000 1.242 252 A N 1.470 124.316 122.820 0.044 0.000 2.371 252 A HA 0.902 5.224 4.320 0.002 0.000 0.311 252 A C -0.894 176.716 177.584 0.045 0.000 1.068 252 A CA -0.499 51.569 52.037 0.051 0.000 0.744 252 A CB 1.501 20.529 19.000 0.047 0.000 1.239 252 A HN 0.388 nan 8.150 nan 0.000 0.435 253 N N -0.096 118.636 118.700 0.053 0.000 2.321 253 N HA 0.581 5.322 4.740 0.002 0.000 0.290 253 N C -1.207 174.351 175.510 0.079 0.000 1.212 253 N CA -0.128 52.955 53.050 0.054 0.000 0.767 253 N CB 2.387 40.903 38.487 0.048 0.000 1.494 253 N HN 0.546 nan 8.380 nan 0.000 0.479 254 T N 0.583 115.182 114.554 0.075 0.000 2.795 254 T HA 0.424 4.776 4.350 0.002 0.000 0.282 254 T C -0.250 174.511 174.700 0.101 0.000 0.980 254 T CA -0.492 61.662 62.100 0.090 0.000 1.012 254 T CB 0.915 69.819 68.868 0.060 0.000 0.936 254 T HN 0.314 nan 8.240 nan 0.000 0.457 255 V N 2.347 122.346 119.914 0.141 0.000 2.531 255 V HA 0.680 4.801 4.120 0.002 0.000 0.301 255 V C -0.498 175.635 176.094 0.064 0.000 1.034 255 V CA -1.030 61.351 62.300 0.134 0.000 0.865 255 V CB 1.580 33.560 31.823 0.261 0.000 0.995 255 V HN 0.773 nan 8.190 nan 0.000 0.424 256 K N 5.256 125.674 120.400 0.031 0.000 2.205 256 K HA 0.687 5.008 4.320 0.002 0.000 0.279 256 K C -0.981 175.601 176.600 -0.031 0.000 1.027 256 K CA -0.601 55.683 56.287 -0.005 0.000 0.932 256 K CB 1.138 33.638 32.500 0.000 0.000 1.032 256 K HN 0.857 nan 8.250 nan 0.000 0.466 257 I N 4.566 125.098 120.570 -0.062 0.000 2.447 257 I HA 0.282 4.453 4.170 0.002 0.000 0.287 257 I C -0.703 175.372 176.117 -0.070 0.000 1.023 257 I CA -0.847 60.400 61.300 -0.088 0.000 1.083 257 I CB 1.874 39.793 38.000 -0.135 0.000 1.245 257 I HN 0.459 nan 8.210 nan 0.000 0.434 258 K N 3.636 123.995 120.400 -0.068 0.000 2.270 258 K HA 0.439 4.761 4.320 0.002 0.000 0.255 258 K C -0.178 176.400 176.600 -0.037 0.000 0.936 258 K CA -0.755 55.516 56.287 -0.026 0.000 0.809 258 K CB 2.098 34.608 32.500 0.016 0.000 1.131 258 K HN 0.588 nan 8.250 nan 0.000 0.427 259 T N -0.806 113.731 114.554 -0.027 0.000 3.688 259 T HA 0.076 4.427 4.350 0.002 0.000 0.307 259 T C 1.365 176.006 174.700 -0.098 0.000 1.382 259 T CA -0.747 61.312 62.100 -0.068 0.000 1.136 259 T CB -0.491 68.323 68.868 -0.089 0.000 1.207 259 T HN 0.427 nan 8.240 nan 0.000 0.854 260 V N -1.147 118.756 119.914 -0.017 0.000 2.720 260 V HA 0.156 4.277 4.120 0.002 0.000 0.256 260 V C 0.771 176.766 176.094 -0.165 0.000 1.082 260 V CA 0.888 63.219 62.300 0.051 0.000 1.101 260 V CB -0.917 31.017 31.823 0.185 0.000 0.693 260 V HN 0.781 nan 8.190 nan 0.000 0.479 261 K N 0.676 120.970 120.400 -0.177 0.000 2.513 261 K HA 0.475 4.796 4.320 0.002 0.000 0.251 261 K C -1.649 174.841 176.600 -0.183 0.000 0.939 261 K CA -0.589 55.568 56.287 -0.216 0.000 0.793 261 K CB 1.525 33.953 32.500 -0.119 0.000 1.241 261 K HN 0.244 nan 8.250 nan 0.000 0.431 262 N N 3.437 122.012 118.700 -0.208 0.000 2.572 262 N HA 0.192 4.934 4.740 0.002 0.000 0.287 262 N C -0.934 174.513 175.510 -0.106 0.000 1.136 262 N CA -0.415 52.552 53.050 -0.138 0.000 0.900 262 N CB 1.359 39.755 38.487 -0.152 0.000 1.484 262 N HN 0.525 nan 8.380 nan 0.000 0.526 263 K N 1.989 122.353 120.400 -0.059 0.000 2.397 263 K HA 0.272 4.594 4.320 0.002 0.000 0.202 263 K C 0.697 177.289 176.600 -0.014 0.000 1.022 263 K CA 0.181 56.449 56.287 -0.032 0.000 1.141 263 K CB 0.868 33.361 32.500 -0.011 0.000 0.857 263 K HN 0.296 nan 8.250 nan 0.000 0.514 264 V N -0.469 119.432 119.914 -0.022 0.000 3.548 264 V HA 0.335 4.456 4.120 0.002 0.000 0.279 264 V C 0.251 176.335 176.094 -0.016 0.000 1.446 264 V CA 0.322 62.616 62.300 -0.011 0.000 1.023 264 V CB 0.740 32.560 31.823 -0.006 0.000 0.820 264 V HN 0.212 nan 8.190 nan 0.000 0.438 265 A N -0.232 122.570 122.820 -0.031 0.000 2.566 265 A HA 0.815 5.136 4.320 0.002 0.000 0.290 265 A C -0.453 177.101 177.584 -0.049 0.000 1.071 265 A CA -0.066 51.953 52.037 -0.029 0.000 0.658 265 A CB 0.615 19.599 19.000 -0.026 0.000 1.285 265 A HN 0.708 nan 8.150 nan 0.000 0.427 266 A N 1.917 124.716 122.820 -0.035 0.000 2.566 266 A HA 0.510 4.831 4.320 0.002 0.000 0.245 266 A C -1.816 175.711 177.584 -0.094 0.000 1.056 266 A CA 0.092 52.104 52.037 -0.041 0.000 0.757 266 A CB -0.808 18.191 19.000 -0.002 0.000 0.979 266 A HN 0.555 nan 8.150 nan 0.000 0.508 267 P HA 0.485 nan 4.420 nan 0.000 0.293 267 P C -0.252 176.862 177.300 -0.309 0.000 1.304 267 P CA -0.342 62.505 63.100 -0.422 0.000 0.767 267 P CB 0.170 31.375 31.700 -0.826 0.000 1.247 268 F N -4.263 115.683 119.950 -0.006 0.000 3.043 268 F HA -0.191 4.337 4.527 0.002 0.000 0.290 268 F C 0.404 176.198 175.800 -0.011 0.000 0.844 268 F CA 0.672 58.667 58.000 -0.008 0.000 1.184 268 F CB -2.607 36.390 39.000 -0.005 0.000 1.246 268 F HN 0.246 nan 8.300 nan 0.000 0.536 269 K N 0.919 121.369 120.400 0.083 0.000 2.123 269 K HA 0.610 4.931 4.320 0.002 0.000 0.259 269 K C 0.368 176.985 176.600 0.029 0.000 0.960 269 K CA -0.686 55.632 56.287 0.051 0.000 0.872 269 K CB 1.916 34.425 32.500 0.015 0.000 1.079 269 K HN 0.433 nan 8.250 nan 0.000 0.440 270 E N 0.457 120.669 120.200 0.020 0.000 2.392 270 E HA 0.635 4.986 4.350 0.002 0.000 0.269 270 E C -1.265 175.324 176.600 -0.018 0.000 0.924 270 E CA -1.032 55.368 56.400 -0.001 0.000 0.784 270 E CB 1.959 31.666 29.700 0.011 0.000 1.292 270 E HN 0.145 nan 8.360 nan 0.000 0.447 271 V N 0.534 120.425 119.914 -0.038 0.000 2.971 271 V HA 0.307 4.428 4.120 0.002 0.000 0.309 271 V C -1.232 174.829 176.094 -0.054 0.000 1.130 271 V CA -0.760 61.510 62.300 -0.051 0.000 0.964 271 V CB 2.188 33.961 31.823 -0.082 0.000 1.029 271 V HN 0.737 nan 8.190 nan 0.000 0.427 272 E N 3.923 124.099 120.200 -0.040 0.000 2.186 272 E HA 0.563 4.914 4.350 0.002 0.000 0.255 272 E C -1.293 175.294 176.600 -0.022 0.000 0.881 272 E CA -0.307 56.080 56.400 -0.022 0.000 0.752 272 E CB 1.667 31.367 29.700 0.000 0.000 1.176 272 E HN 0.436 nan 8.360 nan 0.000 0.421 273 L N 1.190 122.393 121.223 -0.033 0.000 2.358 273 L HA 0.719 5.060 4.340 0.002 0.000 0.268 273 L C 0.106 177.063 176.870 0.144 0.000 1.032 273 L CA -1.139 53.700 54.840 -0.001 0.000 0.805 273 L CB 1.369 43.306 42.059 -0.202 0.000 1.253 273 L HN 0.431 nan 8.230 nan 0.000 0.452 274 A N 1.966 124.900 122.820 0.189 0.000 2.249 274 A HA 0.589 4.911 4.320 0.002 0.000 0.314 274 A C -0.951 176.795 177.584 0.269 0.000 1.290 274 A CA -0.323 51.827 52.037 0.187 0.000 0.893 274 A CB 0.720 19.787 19.000 0.112 0.000 1.165 274 A HN 0.439 nan 8.150 nan 0.000 0.530 275 L N 4.707 126.043 121.223 0.190 0.000 2.295 275 L HA 0.585 4.926 4.340 0.002 0.000 0.281 275 L C -0.535 176.336 176.870 0.002 0.000 1.018 275 L CA -0.532 54.307 54.840 -0.002 0.000 0.841 275 L CB 1.153 43.108 42.059 -0.173 0.000 1.218 275 L HN 0.506 nan 8.230 nan 0.000 0.424 276 V N 6.538 126.457 119.914 0.008 0.000 2.427 276 V HA 0.361 4.483 4.120 0.002 0.000 0.286 276 V C -0.508 175.615 176.094 0.048 0.000 1.034 276 V CA -0.657 61.671 62.300 0.047 0.000 0.893 276 V CB 1.146 33.002 31.823 0.055 0.000 0.982 276 V HN 0.724 nan 8.190 nan 0.000 0.452 277 Y N 6.388 126.662 120.300 -0.043 0.000 2.969 277 Y HA 0.307 4.858 4.550 0.002 0.000 0.339 277 Y C 1.504 177.379 175.900 -0.041 0.000 1.272 277 Y CA 1.955 60.009 58.100 -0.076 0.000 1.577 277 Y CB 0.481 38.893 38.460 -0.081 0.000 1.234 277 Y HN 1.271 nan 8.280 nan 0.000 0.590 278 G N 4.122 112.490 108.800 -0.720 0.000 2.302 278 G HA2 -0.432 3.529 3.960 0.002 0.000 0.263 278 G HA3 -0.432 3.529 3.960 0.002 0.000 0.263 278 G C 1.267 176.212 174.900 0.074 0.000 0.995 278 G CA 0.912 45.808 45.100 -0.341 0.000 0.622 278 G HN 0.701 nan 8.290 nan 0.000 0.538 279 K N 0.219 120.658 120.400 0.064 0.000 2.306 279 K HA 0.448 4.769 4.320 0.002 0.000 0.200 279 K C 1.477 178.085 176.600 0.014 0.000 1.083 279 K CA 1.607 57.921 56.287 0.045 0.000 0.959 279 K CB 0.285 32.802 32.500 0.028 0.000 0.994 279 K HN 1.696 nan 8.250 nan 0.000 0.492 280 G N 0.465 109.270 108.800 0.007 0.000 2.472 280 G HA2 -0.200 3.761 3.960 0.002 0.000 0.205 280 G HA3 -0.200 3.761 3.960 0.002 0.000 0.205 280 G C -0.904 173.919 174.900 -0.129 0.000 1.270 280 G CA -0.466 44.553 45.100 -0.134 0.000 0.974 280 G HN 0.085 nan 8.290 nan 0.000 0.542 281 F N 1.791 121.753 119.950 0.019 0.000 2.495 281 F HA 0.330 4.858 4.527 0.002 0.000 0.365 281 F C 1.179 176.980 175.800 0.003 0.000 1.090 281 F CA -0.213 57.794 58.000 0.012 0.000 1.235 281 F CB 0.866 39.868 39.000 0.003 0.000 1.119 281 F HN 0.352 nan 8.300 nan 0.000 0.562 282 D N 4.230 124.749 120.400 0.198 0.000 2.398 282 D HA -0.013 4.629 4.640 0.002 0.000 0.250 282 D C 0.869 177.218 176.300 0.081 0.000 1.287 282 D CA 0.301 54.363 54.000 0.103 0.000 0.992 282 D CB 0.444 41.288 40.800 0.075 0.000 1.071 282 D HN 0.677 nan 8.370 nan 0.000 0.514 283 Q N 2.402 122.243 119.800 0.068 0.000 2.119 283 Q HA -0.108 4.233 4.340 0.002 0.000 0.201 283 Q C 2.088 178.095 176.000 0.012 0.000 0.972 283 Q CA 0.825 56.650 55.803 0.037 0.000 0.847 283 Q CB 0.402 29.158 28.738 0.030 0.000 0.903 283 Q HN 0.584 nan 8.270 nan 0.000 0.433 284 L N 0.184 121.410 121.223 0.005 0.000 2.017 284 L HA -0.195 4.147 4.340 0.002 0.000 0.208 284 L C 2.706 179.568 176.870 -0.014 0.000 1.073 284 L CA 1.165 55.998 54.840 -0.012 0.000 0.745 284 L CB -0.615 41.433 42.059 -0.018 0.000 0.894 284 L HN 0.249 nan 8.230 nan 0.000 0.432 285 S N -0.021 115.676 115.700 -0.005 0.000 2.372 285 S HA -0.313 4.158 4.470 0.002 0.000 0.227 285 S C 1.689 176.291 174.600 0.002 0.000 1.044 285 S CA 2.254 60.450 58.200 -0.006 0.000 1.050 285 S CB -0.306 62.899 63.200 0.009 0.000 0.901 285 S HN 0.523 nan 8.310 nan 0.000 0.447 286 D N 0.053 120.458 120.400 0.007 0.000 2.097 286 D HA -0.109 4.533 4.640 0.002 0.000 0.195 286 D C 1.969 178.270 176.300 0.002 0.000 0.989 286 D CA 1.324 55.325 54.000 0.002 0.000 0.827 286 D CB -0.415 40.380 40.800 -0.007 0.000 0.966 286 D HN 0.372 nan 8.370 nan 0.000 0.456 287 L N 0.151 121.371 121.223 -0.004 0.000 1.994 287 L HA -0.110 4.232 4.340 0.002 0.000 0.208 287 L C 2.333 179.203 176.870 0.001 0.000 1.071 287 L CA 1.525 56.360 54.840 -0.008 0.000 0.745 287 L CB -0.917 41.130 42.059 -0.020 0.000 0.892 287 L HN 0.065 nan 8.230 nan 0.000 0.431 288 V N 0.358 120.268 119.914 -0.007 0.000 2.392 288 V HA -0.241 3.880 4.120 0.002 0.000 0.249 288 V C 2.601 178.742 176.094 0.078 0.000 1.059 288 V CA 1.793 64.098 62.300 0.009 0.000 1.051 288 V CB -1.650 30.131 31.823 -0.071 0.000 0.658 288 V HN 0.664 nan 8.190 nan 0.000 0.455 289 G N -0.395 108.440 108.800 0.059 0.000 2.414 289 G HA2 -0.232 3.730 3.960 0.002 0.000 0.215 289 G HA3 -0.232 3.730 3.960 0.002 0.000 0.215 289 G C 1.546 176.485 174.900 0.065 0.000 1.188 289 G CA 1.048 46.195 45.100 0.079 0.000 0.783 289 G HN 0.429 nan 8.290 nan 0.000 0.537 290 L N 1.311 122.558 121.223 0.040 0.000 2.093 290 L HA 0.245 4.587 4.340 0.002 0.000 0.208 290 L C 2.991 179.885 176.870 0.041 0.000 1.085 290 L CA 1.911 56.769 54.840 0.031 0.000 0.755 290 L CB -0.598 41.470 42.059 0.015 0.000 0.904 290 L HN 0.237 nan 8.230 nan 0.000 0.435 291 A N -0.778 122.071 122.820 0.048 0.000 1.969 291 A HA 0.007 4.329 4.320 0.002 0.000 0.218 291 A C 2.426 180.060 177.584 0.084 0.000 1.169 291 A CA 1.389 53.462 52.037 0.060 0.000 0.635 291 A CB -0.912 18.115 19.000 0.045 0.000 0.810 291 A HN 0.512 nan 8.150 nan 0.000 0.445 292 A N 0.366 123.248 122.820 0.103 0.000 1.873 292 A HA -0.163 4.158 4.320 0.002 0.000 0.215 292 A C 1.692 179.307 177.584 0.051 0.000 1.186 292 A CA 1.928 54.026 52.037 0.100 0.000 0.616 292 A CB -0.675 18.412 19.000 0.146 0.000 0.823 292 A HN 0.444 nan 8.150 nan 0.000 0.442 293 D N -0.640 119.788 120.400 0.046 0.000 2.218 293 D HA -0.069 4.573 4.640 0.002 0.000 0.204 293 D C 1.653 177.969 176.300 0.026 0.000 0.976 293 D CA 1.072 55.089 54.000 0.028 0.000 0.853 293 D CB -0.194 40.622 40.800 0.026 0.000 0.939 293 D HN 0.455 nan 8.370 nan 0.000 0.481 294 M N -0.121 119.500 119.600 0.036 0.000 2.494 294 M HA 0.043 4.524 4.480 0.002 0.000 0.232 294 M C -0.241 176.083 176.300 0.040 0.000 1.137 294 M CA 0.214 55.534 55.300 0.034 0.000 1.012 294 M CB 0.607 33.228 32.600 0.036 0.000 1.567 294 M HN -0.154 nan 8.290 nan 0.000 0.486 295 D N -0.337 120.088 120.400 0.043 0.000 3.079 295 D HA -0.219 4.423 4.640 0.002 0.000 0.214 295 D C 0.813 177.157 176.300 0.073 0.000 1.145 295 D CA 0.871 54.898 54.000 0.045 0.000 0.958 295 D CB -1.531 39.285 40.800 0.027 0.000 1.117 295 D HN 0.445 nan 8.370 nan 0.000 0.416 296 I N 0.577 121.206 120.570 0.099 0.000 2.315 296 I HA -0.091 4.081 4.170 0.002 0.000 0.248 296 I C 1.592 177.865 176.117 0.260 0.000 1.117 296 I CA 0.919 62.313 61.300 0.158 0.000 1.404 296 I CB 0.015 38.100 38.000 0.142 0.000 1.071 296 I HN 0.182 nan 8.210 nan 0.000 0.419 297 I N -0.809 119.890 120.570 0.216 0.000 2.436 297 I HA 0.374 4.545 4.170 0.002 0.000 0.289 297 I C -0.585 175.627 176.117 0.159 0.000 1.010 297 I CA -0.853 60.612 61.300 0.275 0.000 1.098 297 I CB 1.310 39.458 38.000 0.246 0.000 1.266 297 I HN -0.220 nan 8.210 nan 0.000 0.434 298 K N 6.214 126.686 120.400 0.121 0.000 2.322 298 K HA 0.304 4.625 4.320 0.002 0.000 0.283 298 K C -0.721 175.867 176.600 -0.019 0.000 1.042 298 K CA -0.165 56.146 56.287 0.039 0.000 0.958 298 K CB 1.241 33.754 32.500 0.022 0.000 0.984 298 K HN 0.658 nan 8.250 nan 0.000 0.473 299 K N 0.926 121.255 120.400 -0.119 0.000 2.316 299 K HA 0.560 4.881 4.320 0.002 0.000 0.251 299 K C -1.390 175.105 176.600 -0.175 0.000 0.934 299 K CA -0.643 55.450 56.287 -0.324 0.000 0.802 299 K CB 1.708 33.877 32.500 -0.551 0.000 1.171 299 K HN 0.637 nan 8.250 nan 0.000 0.426 300 A N 3.138 125.882 122.820 -0.126 0.000 2.745 300 A HA 0.582 4.903 4.320 0.002 0.000 0.301 300 A C 0.276 177.879 177.584 0.031 0.000 1.188 300 A CA 0.118 52.145 52.037 -0.017 0.000 0.746 300 A CB 0.412 19.435 19.000 0.038 0.000 1.207 300 A HN 0.996 nan 8.150 nan 0.000 0.432 301 G N 1.895 110.674 108.800 -0.035 0.000 2.557 301 G HA2 -0.252 3.709 3.960 0.002 0.000 0.292 301 G HA3 -0.252 3.709 3.960 0.002 0.000 0.292 301 G C 1.316 176.152 174.900 -0.107 0.000 1.162 301 G CA 1.118 46.203 45.100 -0.026 0.000 0.964 301 G HN 2.058 nan 8.290 nan 0.000 0.541 302 S N -0.028 115.581 115.700 -0.152 0.000 2.577 302 S HA 0.574 5.046 4.470 0.002 0.000 0.219 302 S C 0.219 174.616 174.600 -0.338 0.000 0.962 302 S CA 0.110 58.164 58.200 -0.244 0.000 0.921 302 S CB 0.111 63.117 63.200 -0.323 0.000 0.789 302 S HN 0.532 nan 8.310 nan 0.000 0.497 303 F N 2.311 122.243 119.950 -0.030 0.000 2.385 303 F HA 0.545 5.074 4.527 0.003 0.000 0.360 303 F C -0.351 175.417 175.800 -0.054 0.000 1.122 303 F CA -1.336 56.675 58.000 0.018 0.000 1.090 303 F CB 0.564 39.559 39.000 -0.007 0.000 1.150 303 F HN 0.063 nan 8.300 nan 0.000 0.472 304 Y N 1.273 121.652 120.300 0.132 0.000 2.387 304 Y HA 0.605 5.156 4.550 0.002 0.000 0.336 304 Y C 0.221 176.150 175.900 0.049 0.000 1.067 304 Y CA -0.837 57.304 58.100 0.069 0.000 1.114 304 Y CB 2.027 40.498 38.460 0.020 0.000 1.208 304 Y HN 0.549 nan 8.280 nan 0.000 0.458 305 S N 1.733 117.548 115.700 0.192 0.000 2.579 305 S HA 0.720 5.191 4.470 0.002 0.000 0.272 305 S C -2.032 172.675 174.600 0.179 0.000 1.141 305 S CA -0.881 57.388 58.200 0.114 0.000 0.843 305 S CB 2.198 65.432 63.200 0.057 0.000 1.122 305 S HN 0.575 nan 8.310 nan 0.000 0.468 306 Y N 0.373 120.668 120.300 -0.007 0.000 2.401 306 Y HA 0.547 5.099 4.550 0.002 0.000 0.330 306 Y C 0.406 176.316 175.900 0.016 0.000 1.071 306 Y CA 0.391 58.501 58.100 0.016 0.000 1.049 306 Y CB 1.469 39.949 38.460 0.034 0.000 1.239 306 Y HN 1.738 nan 8.280 nan 0.000 0.437 307 G N 4.689 113.150 108.800 -0.565 0.000 2.272 307 G HA2 -0.257 3.704 3.960 0.002 0.000 0.280 307 G HA3 -0.257 3.704 3.960 0.002 0.000 0.280 307 G C -0.140 174.664 174.900 -0.161 0.000 1.067 307 G CA 0.301 45.161 45.100 -0.400 0.000 0.902 307 G HN 0.953 nan 8.290 nan 0.000 0.500 308 D N -0.657 119.672 120.400 -0.119 0.000 2.697 308 D HA -0.160 4.481 4.640 0.002 0.000 0.238 308 D C 0.217 176.492 176.300 -0.042 0.000 1.152 308 D CA 2.207 56.167 54.000 -0.065 0.000 0.666 308 D CB -0.478 40.286 40.800 -0.061 0.000 1.037 308 D HN 1.043 nan 8.370 nan 0.000 0.423 309 E N 0.173 120.355 120.200 -0.029 0.000 2.343 309 E HA 0.200 4.551 4.350 0.002 0.000 0.288 309 E C -0.565 176.022 176.600 -0.022 0.000 0.907 309 E CA -0.710 55.683 56.400 -0.012 0.000 0.792 309 E CB 1.158 30.866 29.700 0.013 0.000 1.275 309 E HN 0.020 nan 8.360 nan 0.000 0.402 310 R N 4.142 124.624 120.500 -0.030 0.000 2.522 310 R HA 0.179 4.520 4.340 0.002 0.000 0.284 310 R C 0.951 177.150 176.300 -0.169 0.000 1.032 310 R CA 0.489 56.568 56.100 -0.036 0.000 1.049 310 R CB 0.151 30.450 30.300 -0.002 0.000 0.956 310 R HN 0.561 nan 8.270 nan 0.000 0.422 311 I N -1.644 118.779 120.570 -0.245 0.000 3.833 311 I HA 0.438 4.609 4.170 0.002 0.000 0.328 311 I C 0.171 176.054 176.117 -0.390 0.000 1.554 311 I CA -0.347 60.515 61.300 -0.730 0.000 1.116 311 I CB 0.916 38.410 38.000 -0.844 0.000 1.182 311 I HN 0.726 nan 8.210 nan 0.000 0.459 312 G N 1.737 110.486 108.800 -0.086 0.000 2.402 312 G HA2 -0.034 3.927 3.960 0.002 0.000 0.666 312 G HA3 -0.034 3.927 3.960 0.002 0.000 0.666 312 G C -1.698 173.262 174.900 0.101 0.000 1.402 312 G CA -0.793 44.318 45.100 0.017 0.000 0.920 312 G HN 0.434 nan 8.290 nan 0.000 0.651 313 Q N 0.527 120.358 119.800 0.052 0.000 2.347 313 Q HA 0.584 4.926 4.340 0.002 0.000 0.262 313 Q C 0.455 176.413 176.000 -0.069 0.000 0.980 313 Q CA 0.436 56.197 55.803 -0.069 0.000 0.867 313 Q CB 1.239 29.838 28.738 -0.233 0.000 1.242 313 Q HN 2.650 nan 8.270 nan 0.000 0.453 314 G N 2.940 111.754 108.800 0.023 0.000 2.690 314 G HA2 -0.231 3.730 3.960 0.002 0.000 0.686 314 G HA3 -0.231 3.730 3.960 0.002 0.000 0.686 314 G C -0.151 174.647 174.900 -0.170 0.000 1.277 314 G CA -0.081 45.026 45.100 0.013 0.000 0.799 314 G HN 0.741 nan 8.290 nan 0.000 0.613 315 K N 0.342 120.642 120.400 -0.168 0.000 2.057 315 K HA -0.131 4.190 4.320 0.002 0.000 0.207 315 K C 2.491 178.955 176.600 -0.227 0.000 1.049 315 K CA 2.433 58.519 56.287 -0.334 0.000 0.931 315 K CB -0.143 32.278 32.500 -0.132 0.000 0.714 315 K HN 0.619 nan 8.250 nan 0.000 0.440 316 E N 1.348 121.477 120.200 -0.118 0.000 2.049 316 E HA -0.222 4.130 4.350 0.002 0.000 0.198 316 E C 1.731 178.289 176.600 -0.070 0.000 1.007 316 E CA 1.511 57.866 56.400 -0.074 0.000 0.809 316 E CB -0.355 29.320 29.700 -0.042 0.000 0.749 316 E HN 0.232 nan 8.360 nan 0.000 0.450 317 K N -0.053 120.305 120.400 -0.070 0.000 2.057 317 K HA -0.077 4.245 4.320 0.002 0.000 0.207 317 K C 2.402 178.985 176.600 -0.029 0.000 1.049 317 K CA 1.665 57.934 56.287 -0.029 0.000 0.931 317 K CB -0.591 31.899 32.500 -0.015 0.000 0.714 317 K HN 0.301 nan 8.250 nan 0.000 0.440 318 T N 1.915 116.381 114.554 -0.147 0.000 2.770 318 T HA -0.094 4.257 4.350 0.002 0.000 0.263 318 T C 2.011 176.656 174.700 -0.091 0.000 1.039 318 T CA 1.262 63.258 62.100 -0.173 0.000 1.142 318 T CB -0.166 68.396 68.868 -0.511 0.000 0.868 318 T HN 0.244 nan 8.240 nan 0.000 0.435 319 I N 1.122 121.611 120.570 -0.135 0.000 2.454 319 I HA 0.204 4.376 4.170 0.002 0.000 0.254 319 I C 2.432 178.536 176.117 -0.022 0.000 1.156 319 I CA 1.370 62.625 61.300 -0.075 0.000 1.433 319 I CB -1.073 36.881 38.000 -0.076 0.000 1.082 319 I HN 0.174 nan 8.210 nan 0.000 0.432 320 A N -0.302 122.513 122.820 -0.008 0.000 2.016 320 A HA -0.093 4.228 4.320 0.002 0.000 0.217 320 A C 2.315 179.921 177.584 0.036 0.000 1.162 320 A CA 1.194 53.236 52.037 0.008 0.000 0.662 320 A CB -1.147 17.859 19.000 0.009 0.000 0.812 320 A HN 0.632 nan 8.150 nan 0.000 0.450 321 Y N 0.078 120.349 120.300 -0.049 0.000 2.220 321 Y HA -0.120 4.431 4.550 0.002 0.000 0.291 321 Y C 1.793 177.672 175.900 -0.035 0.000 1.129 321 Y CA 1.645 59.728 58.100 -0.029 0.000 1.161 321 Y CB -0.083 38.366 38.460 -0.018 0.000 0.997 321 Y HN 0.236 nan 8.280 nan 0.000 0.522 322 I N 0.659 121.301 120.570 0.121 0.000 2.315 322 I HA -0.186 3.985 4.170 0.002 0.000 0.248 322 I C 2.565 178.652 176.117 -0.050 0.000 1.117 322 I CA 1.383 62.698 61.300 0.025 0.000 1.404 322 I CB -1.188 36.815 38.000 0.005 0.000 1.071 322 I HN 0.284 nan 8.210 nan 0.000 0.419 323 A N -0.306 122.488 122.820 -0.043 0.000 2.131 323 A HA -0.173 4.149 4.320 0.002 0.000 0.220 323 A C 2.060 179.600 177.584 -0.072 0.000 1.158 323 A CA 1.531 53.538 52.037 -0.049 0.000 0.665 323 A CB -0.429 18.550 19.000 -0.035 0.000 0.795 323 A HN 0.327 nan 8.150 nan 0.000 0.460 324 E N -0.639 119.491 120.200 -0.118 0.000 2.472 324 E HA 0.118 4.469 4.350 0.002 0.000 0.196 324 E C 0.123 176.633 176.600 -0.150 0.000 1.033 324 E CA 0.278 56.594 56.400 -0.140 0.000 0.886 324 E CB 0.268 29.852 29.700 -0.193 0.000 0.944 324 E HN 0.542 nan 8.360 nan 0.000 0.492 325 R N -0.135 120.278 120.500 -0.145 0.000 2.487 325 R HA 0.244 4.586 4.340 0.002 0.000 0.288 325 R C -2.208 174.054 176.300 -0.064 0.000 1.394 325 R CA -1.490 54.543 56.100 -0.111 0.000 1.155 325 R CB 1.330 31.546 30.300 -0.141 0.000 1.156 325 R HN -0.086 nan 8.270 nan 0.000 0.553 326 P HA -0.221 nan 4.420 nan 0.000 0.216 326 P C 0.803 178.089 177.300 -0.024 0.000 1.150 326 P CA 1.165 64.244 63.100 -0.035 0.000 0.837 326 P CB 0.382 32.064 31.700 -0.030 0.000 0.786 327 E N -0.783 119.407 120.200 -0.017 0.000 2.070 327 E HA -0.222 4.130 4.350 0.002 0.000 0.197 327 E C 2.030 178.634 176.600 0.007 0.000 1.004 327 E CA 1.300 57.701 56.400 0.002 0.000 0.805 327 E CB -0.939 28.768 29.700 0.012 0.000 0.744 327 E HN 0.334 nan 8.360 nan 0.000 0.451 328 M N 0.563 120.163 119.600 -0.000 0.000 2.099 328 M HA -0.169 4.312 4.480 0.002 0.000 0.262 328 M C 2.375 178.630 176.300 -0.074 0.000 1.067 328 M CA 1.451 56.741 55.300 -0.016 0.000 1.124 328 M CB -0.042 32.559 32.600 0.003 0.000 1.353 328 M HN 0.049 nan 8.290 nan 0.000 0.410 329 E N -0.198 119.966 120.200 -0.060 0.000 2.049 329 E HA -0.327 4.024 4.350 0.002 0.000 0.198 329 E C 1.949 178.519 176.600 -0.049 0.000 1.007 329 E CA 1.846 58.209 56.400 -0.063 0.000 0.809 329 E CB -0.082 29.590 29.700 -0.045 0.000 0.749 329 E HN 0.401 nan 8.360 nan 0.000 0.450 330 Q N 1.029 120.811 119.800 -0.029 0.000 2.030 330 Q HA -0.232 4.109 4.340 0.002 0.000 0.204 330 Q C 1.872 177.868 176.000 -0.006 0.000 0.986 330 Q CA 2.301 58.095 55.803 -0.014 0.000 0.843 330 Q CB -0.297 28.438 28.738 -0.006 0.000 0.904 330 Q HN 0.385 nan 8.270 nan 0.000 0.420 331 E N -0.706 119.496 120.200 0.004 0.000 2.085 331 E HA -0.180 4.171 4.350 0.002 0.000 0.194 331 E C 1.926 178.542 176.600 0.028 0.000 0.994 331 E CA 1.301 57.723 56.400 0.037 0.000 0.801 331 E CB -0.195 29.557 29.700 0.087 0.000 0.743 331 E HN 0.498 nan 8.360 nan 0.000 0.453 332 I N 0.268 120.807 120.570 -0.052 0.000 2.315 332 I HA -0.225 3.947 4.170 0.002 0.000 0.248 332 I C 2.792 178.895 176.117 -0.024 0.000 1.117 332 I CA 0.759 62.011 61.300 -0.080 0.000 1.404 332 I CB -0.234 37.636 38.000 -0.216 0.000 1.071 332 I HN 0.093 nan 8.210 nan 0.000 0.419 333 R N 0.997 121.481 120.500 -0.025 0.000 2.073 333 R HA -0.184 4.157 4.340 0.002 0.000 0.234 333 R C 1.800 178.102 176.300 0.003 0.000 1.134 333 R CA 1.919 58.012 56.100 -0.012 0.000 0.952 333 R CB -0.095 30.196 30.300 -0.015 0.000 0.850 333 R HN 0.336 nan 8.270 nan 0.000 0.433 334 D N -0.415 119.991 120.400 0.011 0.000 2.183 334 D HA -0.148 4.494 4.640 0.002 0.000 0.203 334 D C 1.898 178.215 176.300 0.028 0.000 0.969 334 D CA 0.851 54.862 54.000 0.018 0.000 0.842 334 D CB -0.156 40.657 40.800 0.022 0.000 0.957 334 D HN 0.133 nan 8.370 nan 0.000 0.484 335 R N 1.092 121.617 120.500 0.041 0.000 2.066 335 R HA -0.083 4.259 4.340 0.002 0.000 0.232 335 R C 2.107 178.433 176.300 0.042 0.000 1.131 335 R CA 0.976 57.109 56.100 0.056 0.000 0.955 335 R CB -0.594 29.763 30.300 0.096 0.000 0.851 335 R HN -0.031 nan 8.270 nan 0.000 0.432 336 V N 0.738 120.672 119.914 0.033 0.000 2.307 336 V HA -0.259 3.863 4.120 0.002 0.000 0.245 336 V C 2.369 178.473 176.094 0.016 0.000 1.045 336 V CA 2.160 64.475 62.300 0.024 0.000 1.024 336 V CB -0.446 31.386 31.823 0.015 0.000 0.651 336 V HN 0.365 nan 8.190 nan 0.000 0.449 337 M N -0.039 119.568 119.600 0.012 0.000 2.082 337 M HA -0.228 4.253 4.480 0.002 0.000 0.258 337 M C 2.464 178.771 176.300 0.012 0.000 1.071 337 M CA 2.456 57.761 55.300 0.009 0.000 1.103 337 M CB -0.717 31.887 32.600 0.007 0.000 1.307 337 M HN 0.395 nan 8.290 nan 0.000 0.409 338 A N 0.328 123.157 122.820 0.016 0.000 1.927 338 A HA -0.211 4.110 4.320 0.002 0.000 0.220 338 A C 2.329 179.922 177.584 0.017 0.000 1.185 338 A CA 2.419 54.466 52.037 0.017 0.000 0.639 338 A CB -1.148 17.865 19.000 0.022 0.000 0.820 338 A HN 0.587 nan 8.150 nan 0.000 0.451 339 A N -0.065 122.766 122.820 0.020 0.000 1.858 339 A HA -0.086 4.235 4.320 0.002 0.000 0.216 339 A C 2.133 179.725 177.584 0.014 0.000 1.190 339 A CA 1.533 53.582 52.037 0.019 0.000 0.617 339 A CB -0.696 18.318 19.000 0.024 0.000 0.827 339 A HN 0.527 nan 8.150 nan 0.000 0.443 340 I N -0.556 120.021 120.570 0.011 0.000 2.118 340 I HA -0.236 3.935 4.170 0.002 0.000 0.241 340 I C 1.898 178.019 176.117 0.006 0.000 1.070 340 I CA 1.394 62.698 61.300 0.007 0.000 1.327 340 I CB -0.455 37.547 38.000 0.003 0.000 1.034 340 I HN 0.367 nan 8.210 nan 0.000 0.405 341 R N 0.000 120.504 120.500 0.007 0.000 2.786 341 R HA 0.000 4.341 4.340 0.002 0.000 0.208 341 R CA 0.000 56.104 56.100 0.006 0.000 0.921 341 R CB 0.000 30.304 30.300 0.007 0.000 0.687 341 R HN 0.000 nan 8.270 nan 0.000 0.535