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 1p0n_1_B DATA FIRST_RESID 22 DATA SEQUENCE ETGLDDITFV HVSLPDLALE QVDISTKIGE LSSSSPIFIN AMTGGGGKLT DATA SEQUENCE YEINKSLARA ASQAGIPLAV GSQMSALKDP SERLSYEIVR KENPNGLIFA DATA SEQUENCE NLGSEATAAQ AKEAVEMIGA NALQIHLNVI QEIVMXXXXX XFSGALKRIE DATA SEQUENCE QICSRVSVPV IVKEVGFGMS KASAGKLYEA GAAAVDIGGX XXXXXXXXXX DATA SEQUENCE XXXXRQISFF NSWGISTAAS LAEIRSEFPA STMIASGGLQ DALDVAKAIA DATA SEQUENCE LGASCTGMAG HFLKALTDSG EEGLLEEIQL ILEELKLIMT VLGARTIADL DATA SEQUENCE QKAPLVIKGE THHWLTERGV NTSSYSVR 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.565 176.600 -0.058 0.000 1.382 22 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 22 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 23 T N -0.240 114.278 114.554 -0.061 0.000 3.072 23 T HA 0.201 4.550 4.350 -0.002 0.000 0.266 23 T C 1.682 176.337 174.700 -0.075 0.000 1.127 23 T CA 0.723 62.782 62.100 -0.068 0.000 1.107 23 T CB 0.078 68.908 68.868 -0.063 0.000 0.910 23 T HN 0.940 nan 8.240 nan 0.000 0.513 24 G N 1.218 109.977 108.800 -0.069 0.000 2.184 24 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.264 24 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.264 24 G C 0.734 175.590 174.900 -0.073 0.000 0.975 24 G CA 0.432 45.490 45.100 -0.070 0.000 0.642 24 G HN 0.564 nan 8.290 nan 0.000 0.536 25 L N 0.100 121.279 121.223 -0.073 0.000 2.275 25 L HA 0.055 4.393 4.340 -0.002 0.000 0.215 25 L C 2.020 178.840 176.870 -0.082 0.000 1.119 25 L CA 1.160 55.949 54.840 -0.085 0.000 0.790 25 L CB -0.203 41.814 42.059 -0.070 0.000 0.919 25 L HN 0.055 nan 8.230 nan 0.000 0.443 26 D N -0.223 120.140 120.400 -0.062 0.000 2.371 26 D HA -0.113 4.526 4.640 -0.002 0.000 0.221 26 D C 1.190 177.458 176.300 -0.053 0.000 0.986 26 D CA 0.740 54.709 54.000 -0.051 0.000 0.899 26 D CB -0.006 40.772 40.800 -0.037 0.000 0.902 26 D HN 0.222 nan 8.370 nan 0.000 0.530 27 D N -0.272 120.092 120.400 -0.060 0.000 2.340 27 D HA 0.056 4.695 4.640 -0.002 0.000 0.220 27 D C -0.008 176.244 176.300 -0.080 0.000 1.039 27 D CA 0.045 54.015 54.000 -0.049 0.000 0.866 27 D CB 0.630 41.413 40.800 -0.027 0.000 0.913 27 D HN 0.158 nan 8.370 nan 0.000 0.523 28 I N 0.121 120.616 120.570 -0.125 0.000 2.378 28 I HA 0.193 4.362 4.170 -0.002 0.000 0.291 28 I C 0.010 176.002 176.117 -0.209 0.000 0.992 28 I CA -0.285 60.894 61.300 -0.201 0.000 1.154 28 I CB 2.208 40.029 38.000 -0.297 0.000 1.315 28 I HN -0.400 nan 8.210 nan 0.000 0.448 29 T N 6.546 120.987 114.554 -0.189 0.000 2.840 29 T HA 0.505 4.854 4.350 -0.002 0.000 0.287 29 T C -0.260 174.381 174.700 -0.099 0.000 0.991 29 T CA -0.369 61.666 62.100 -0.110 0.000 0.964 29 T CB 0.311 69.162 68.868 -0.028 0.000 0.954 29 T HN 0.063 nan 8.240 nan 0.000 0.438 30 F N 1.916 121.884 119.950 0.030 0.000 2.506 30 F HA 0.234 4.760 4.527 -0.002 0.000 0.351 30 F C 0.896 176.733 175.800 0.061 0.000 1.136 30 F CA -0.389 57.639 58.000 0.046 0.000 1.298 30 F CB 0.616 39.646 39.000 0.049 0.000 1.145 30 F HN 0.150 nan 8.300 nan 0.000 0.593 31 V N 2.958 123.040 119.914 0.280 0.000 2.408 31 V HA 0.025 4.144 4.120 -0.002 0.000 0.267 31 V C 0.054 176.262 176.094 0.191 0.000 1.047 31 V CA -0.573 61.840 62.300 0.188 0.000 0.937 31 V CB 0.301 32.205 31.823 0.135 0.000 0.999 31 V HN 0.579 nan 8.190 nan 0.000 0.472 32 H N 4.648 123.771 119.070 0.089 0.000 3.001 32 H HA 0.192 4.747 4.556 -0.001 0.000 0.334 32 H C -0.509 174.842 175.328 0.038 0.000 1.034 32 H CA 0.391 56.473 56.048 0.057 0.000 1.420 32 H CB 0.736 30.523 29.762 0.042 0.000 1.405 32 H HN 0.369 nan 8.280 nan 0.000 0.593 33 V N 5.574 125.080 119.914 -0.680 0.000 2.334 33 V HA 0.085 4.204 4.120 -0.002 0.000 0.281 33 V C 0.881 176.568 176.094 -0.679 0.000 1.016 33 V CA -0.135 61.875 62.300 -0.484 0.000 0.832 33 V CB 1.432 33.116 31.823 -0.232 0.000 0.999 33 V HN 0.975 nan 8.190 nan 0.000 0.439 34 S N 4.599 120.050 115.700 -0.416 0.000 2.406 34 S HA 0.135 4.604 4.470 -0.002 0.000 0.228 34 S C 0.831 175.377 174.600 -0.091 0.000 1.020 34 S CA 0.954 59.046 58.200 -0.180 0.000 0.965 34 S CB -0.054 63.131 63.200 -0.025 0.000 0.798 34 S HN 0.610 nan 8.310 nan 0.000 0.488 35 L N 2.450 123.618 121.223 -0.091 0.000 2.709 35 L HA 0.281 4.619 4.340 -0.002 0.000 0.236 35 L C -1.664 175.171 176.870 -0.058 0.000 1.266 35 L CA -1.181 53.628 54.840 -0.053 0.000 0.987 35 L CB 0.794 42.833 42.059 -0.033 0.000 1.306 35 L HN 0.034 nan 8.230 nan 0.000 0.467 36 P HA -0.196 nan 4.420 nan 0.000 0.223 36 P C 0.382 177.659 177.300 -0.038 0.000 1.144 36 P CA 0.801 63.865 63.100 -0.061 0.000 0.783 36 P CB 0.209 31.871 31.700 -0.063 0.000 0.771 37 D N -0.872 119.511 120.400 -0.029 0.000 2.692 37 D HA -0.169 4.470 4.640 -0.002 0.000 0.233 37 D C -0.718 175.572 176.300 -0.017 0.000 1.172 37 D CA 0.701 54.689 54.000 -0.019 0.000 0.636 37 D CB -1.408 39.381 40.800 -0.017 0.000 1.028 37 D HN 0.252 nan 8.370 nan 0.000 0.419 38 L N -0.750 120.462 121.223 -0.018 0.000 2.424 38 L HA 0.771 5.110 4.340 -0.002 0.000 0.258 38 L C -0.252 176.611 176.870 -0.012 0.000 0.995 38 L CA -0.866 53.965 54.840 -0.015 0.000 0.821 38 L CB 2.011 44.057 42.059 -0.020 0.000 1.383 38 L HN 0.086 nan 8.230 nan 0.000 0.410 39 A N 1.279 124.094 122.820 -0.009 0.000 2.330 39 A HA 0.445 4.764 4.320 -0.002 0.000 0.327 39 A C 0.358 177.938 177.584 -0.006 0.000 1.155 39 A CA -0.480 51.553 52.037 -0.006 0.000 0.803 39 A CB 1.310 20.308 19.000 -0.004 0.000 1.208 39 A HN 0.742 nan 8.150 nan 0.000 0.477 40 L N 1.567 122.787 121.223 -0.006 0.000 2.151 40 L HA -0.194 4.145 4.340 -0.002 0.000 0.215 40 L C 1.751 178.620 176.870 -0.002 0.000 1.084 40 L CA 2.373 57.210 54.840 -0.005 0.000 0.764 40 L CB -0.444 41.614 42.059 -0.003 0.000 0.891 40 L HN 0.833 nan 8.230 nan 0.000 0.435 41 E N -0.811 119.389 120.200 -0.001 0.000 2.418 41 E HA -0.145 4.204 4.350 -0.002 0.000 0.197 41 E C 1.975 178.575 176.600 0.001 0.000 1.026 41 E CA 0.795 57.195 56.400 0.001 0.000 0.862 41 E CB -0.135 29.566 29.700 0.001 0.000 0.799 41 E HN 0.680 nan 8.360 nan 0.000 0.518 42 Q N -0.273 119.526 119.800 -0.001 0.000 2.384 42 Q HA 0.128 4.467 4.340 -0.002 0.000 0.207 42 Q C -0.085 175.915 176.000 0.000 0.000 0.904 42 Q CA -0.057 55.746 55.803 -0.000 0.000 0.933 42 Q CB 0.832 29.568 28.738 -0.002 0.000 1.077 42 Q HN 0.046 nan 8.270 nan 0.000 0.522 43 V N 2.739 122.652 119.914 -0.001 0.000 2.485 43 V HA -0.017 4.102 4.120 -0.002 0.000 0.287 43 V C -0.195 175.902 176.094 0.006 0.000 1.022 43 V CA 0.068 62.367 62.300 -0.001 0.000 1.067 43 V CB 0.410 32.230 31.823 -0.004 0.000 0.967 43 V HN 0.122 nan 8.190 nan 0.000 0.479 44 D N 4.850 125.255 120.400 0.008 0.000 2.392 44 D HA 0.334 4.973 4.640 -0.002 0.000 0.228 44 D C 0.568 176.880 176.300 0.020 0.000 1.074 44 D CA -0.585 53.424 54.000 0.014 0.000 0.838 44 D CB 1.127 41.935 40.800 0.014 0.000 1.067 44 D HN 0.551 nan 8.370 nan 0.000 0.511 45 I N 1.205 121.789 120.570 0.025 0.000 3.884 45 I HA 0.266 4.435 4.170 -0.002 0.000 0.330 45 I C 0.041 176.184 176.117 0.043 0.000 1.451 45 I CA -0.601 60.719 61.300 0.034 0.000 1.165 45 I CB -0.137 37.884 38.000 0.036 0.000 1.097 45 I HN 0.144 nan 8.210 nan 0.000 0.404 46 S N 0.306 116.030 115.700 0.039 0.000 2.603 46 S HA 0.566 5.035 4.470 -0.002 0.000 0.268 46 S C 0.172 174.803 174.600 0.052 0.000 1.317 46 S CA -0.271 57.956 58.200 0.044 0.000 1.012 46 S CB 1.940 65.161 63.200 0.035 0.000 0.926 46 S HN 0.424 nan 8.310 nan 0.000 0.539 47 T N 0.080 114.670 114.554 0.061 0.000 2.754 47 T HA 0.514 4.863 4.350 -0.002 0.000 0.296 47 T C -1.939 172.800 174.700 0.065 0.000 1.205 47 T CA -0.898 61.242 62.100 0.067 0.000 1.009 47 T CB 1.266 70.187 68.868 0.088 0.000 1.368 47 T HN 0.713 nan 8.240 nan 0.000 0.509 48 K N 2.121 122.558 120.400 0.062 0.000 2.502 48 K HA 0.522 4.841 4.320 -0.002 0.000 0.254 48 K C -0.872 175.758 176.600 0.050 0.000 0.947 48 K CA -0.502 55.816 56.287 0.051 0.000 0.834 48 K CB 1.474 33.995 32.500 0.034 0.000 1.112 48 K HN 0.463 nan 8.250 nan 0.000 0.427 49 I N 3.673 124.271 120.570 0.046 0.000 2.268 49 I HA 0.161 4.330 4.170 -0.002 0.000 0.290 49 I C 0.992 177.097 176.117 -0.019 0.000 1.125 49 I CA 0.127 61.438 61.300 0.018 0.000 1.236 49 I CB 0.186 38.188 38.000 0.005 0.000 1.469 49 I HN 1.008 nan 8.210 nan 0.000 0.512 50 G N 5.146 113.939 108.800 -0.011 0.000 2.536 50 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.277 50 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.277 50 G C 0.616 175.507 174.900 -0.014 0.000 1.155 50 G CA 0.009 45.094 45.100 -0.024 0.000 0.960 50 G HN 0.540 nan 8.290 nan 0.000 0.544 51 E N 0.513 120.702 120.200 -0.018 0.000 2.472 51 E HA 0.245 4.593 4.350 -0.002 0.000 0.196 51 E C 0.928 177.529 176.600 0.002 0.000 1.033 51 E CA -0.150 56.245 56.400 -0.008 0.000 0.886 51 E CB 0.381 30.074 29.700 -0.012 0.000 0.944 51 E HN 0.445 nan 8.360 nan 0.000 0.492 52 L N 1.722 122.947 121.223 0.002 0.000 2.380 52 L HA 0.117 4.456 4.340 -0.002 0.000 0.273 52 L C 0.308 177.201 176.870 0.038 0.000 1.138 52 L CA -0.055 54.799 54.840 0.023 0.000 0.832 52 L CB 0.925 43.004 42.059 0.033 0.000 1.124 52 L HN -0.154 nan 8.230 nan 0.000 0.454 53 S N 1.446 117.172 115.700 0.042 0.000 2.451 53 S HA 0.470 4.939 4.470 -0.002 0.000 0.301 53 S C -0.338 174.295 174.600 0.055 0.000 1.116 53 S CA -0.553 57.673 58.200 0.044 0.000 1.093 53 S CB 1.712 64.931 63.200 0.032 0.000 1.017 53 S HN 0.617 nan 8.310 nan 0.000 0.482 54 S N 1.303 117.041 115.700 0.063 0.000 2.521 54 S HA 0.396 4.865 4.470 -0.002 0.000 0.295 54 S C 0.791 175.425 174.600 0.057 0.000 1.098 54 S CA -0.674 57.567 58.200 0.068 0.000 0.999 54 S CB 1.150 64.410 63.200 0.101 0.000 1.034 54 S HN 0.688 nan 8.310 nan 0.000 0.483 55 S N 2.457 118.184 115.700 0.044 0.000 2.603 55 S HA 0.220 4.689 4.470 -0.002 0.000 0.220 55 S C 0.582 175.208 174.600 0.045 0.000 0.967 55 S CA -0.018 58.204 58.200 0.037 0.000 0.920 55 S CB -0.153 63.061 63.200 0.024 0.000 0.773 55 S HN 0.636 nan 8.310 nan 0.000 0.529 56 S N 1.665 117.402 115.700 0.061 0.000 2.541 56 S HA 0.585 5.054 4.470 -0.002 0.000 0.280 56 S C -2.795 171.872 174.600 0.112 0.000 1.112 56 S CA -1.407 56.838 58.200 0.074 0.000 0.925 56 S CB 2.077 65.316 63.200 0.064 0.000 1.067 56 S HN 0.057 nan 8.310 nan 0.000 0.479 57 P HA 0.386 nan 4.420 nan 0.000 0.261 57 P C -0.515 176.886 177.300 0.169 0.000 1.352 57 P CA 0.079 63.265 63.100 0.142 0.000 0.891 57 P CB -0.126 31.640 31.700 0.109 0.000 1.383 58 I N 1.014 121.683 120.570 0.164 0.000 2.499 58 I HA 0.376 4.545 4.170 -0.002 0.000 0.288 58 I C -0.422 175.802 176.117 0.178 0.000 1.048 58 I CA -1.292 60.095 61.300 0.144 0.000 1.062 58 I CB 1.769 39.850 38.000 0.134 0.000 1.238 58 I HN -0.189 nan 8.210 nan 0.000 0.426 59 F N 5.827 125.832 119.950 0.092 0.000 2.593 59 F HA 0.755 5.282 4.527 -0.001 0.000 0.320 59 F C -0.996 174.832 175.800 0.046 0.000 1.060 59 F CA -1.196 56.804 58.000 0.000 0.000 0.940 59 F CB 0.934 39.903 39.000 -0.051 0.000 1.268 59 F HN 0.110 nan 8.300 nan 0.000 0.475 60 I N 2.062 122.687 120.570 0.092 0.000 2.342 60 I HA 0.216 4.385 4.170 -0.002 0.000 0.291 60 I C -0.604 175.628 176.117 0.193 0.000 1.010 60 I CA -0.293 61.032 61.300 0.041 0.000 1.308 60 I CB 0.997 38.925 38.000 -0.120 0.000 1.400 60 I HN 0.659 nan 8.210 nan 0.000 0.488 61 N N 5.405 124.193 118.700 0.146 0.000 2.678 61 N HA 0.421 5.160 4.740 -0.002 0.000 0.231 61 N C -0.107 175.488 175.510 0.141 0.000 1.038 61 N CA -0.339 52.835 53.050 0.207 0.000 0.932 61 N CB 1.005 39.589 38.487 0.162 0.000 1.176 61 N HN 0.757 nan 8.380 nan 0.000 0.511 62 A N 2.770 125.663 122.820 0.122 0.000 2.429 62 A HA 0.279 4.598 4.320 -0.002 0.000 0.242 62 A C 0.288 177.925 177.584 0.088 0.000 1.088 62 A CA 0.153 52.238 52.037 0.081 0.000 0.784 62 A CB 0.343 19.372 19.000 0.049 0.000 1.038 62 A HN 0.570 nan 8.150 nan 0.000 0.501 63 M N 0.714 120.352 119.600 0.062 0.000 2.472 63 M HA 0.230 4.709 4.480 -0.002 0.000 0.331 63 M C 1.275 177.617 176.300 0.069 0.000 1.170 63 M CA -0.458 54.878 55.300 0.060 0.000 1.009 63 M CB 1.645 34.268 32.600 0.038 0.000 1.672 63 M HN 0.870 nan 8.290 nan 0.000 0.453 64 T N 0.299 114.907 114.554 0.091 0.000 2.635 64 T HA 0.004 4.353 4.350 -0.002 0.000 0.267 64 T C 1.130 175.880 174.700 0.083 0.000 1.040 64 T CA 1.180 63.355 62.100 0.126 0.000 1.156 64 T CB -0.543 68.398 68.868 0.123 0.000 0.863 64 T HN 1.046 nan 8.240 nan 0.000 0.430 65 G N 0.188 109.020 108.800 0.055 0.000 2.681 65 G HA2 0.108 4.067 3.960 -0.002 0.000 0.220 65 G HA3 0.108 4.067 3.960 -0.002 0.000 0.220 65 G C 0.567 175.492 174.900 0.042 0.000 1.353 65 G CA -0.164 44.959 45.100 0.037 0.000 0.872 65 G HN 0.868 nan 8.290 nan 0.000 0.557 66 G N -0.215 108.605 108.800 0.033 0.000 3.088 66 G HA2 0.632 4.590 3.960 -0.002 0.000 0.217 66 G HA3 0.632 4.590 3.960 -0.002 0.000 0.217 66 G C 1.551 176.476 174.900 0.041 0.000 1.159 66 G CA 1.620 46.741 45.100 0.034 0.000 0.760 66 G HN 2.631 nan 8.290 nan 0.000 0.550 67 G N -0.651 108.179 108.800 0.049 0.000 2.593 67 G HA2 0.352 4.311 3.960 -0.002 0.000 0.237 67 G HA3 0.352 4.311 3.960 -0.002 0.000 0.237 67 G C 0.851 175.777 174.900 0.044 0.000 1.312 67 G CA 0.350 45.486 45.100 0.059 0.000 0.896 67 G HN 2.156 nan 8.290 nan 0.000 0.574 68 G N -1.409 107.418 108.800 0.045 0.000 2.645 68 G HA2 0.006 3.965 3.960 -0.002 0.000 0.239 68 G HA3 0.006 3.965 3.960 -0.002 0.000 0.239 68 G C 0.816 175.737 174.900 0.035 0.000 1.331 68 G CA 0.877 45.994 45.100 0.029 0.000 0.890 68 G HN 1.394 nan 8.290 nan 0.000 0.572 69 K N -0.616 119.794 120.400 0.015 0.000 2.366 69 K HA 0.110 4.429 4.320 -0.002 0.000 0.198 69 K C 2.618 179.269 176.600 0.085 0.000 1.044 69 K CA 1.302 57.600 56.287 0.018 0.000 0.973 69 K CB -0.223 32.252 32.500 -0.040 0.000 0.767 69 K HN 0.396 nan 8.250 nan 0.000 0.475 70 L N 0.974 122.230 121.223 0.054 0.000 2.027 70 L HA -0.115 4.224 4.340 -0.002 0.000 0.206 70 L C 1.988 178.885 176.870 0.045 0.000 1.074 70 L CA 1.874 56.742 54.840 0.047 0.000 0.745 70 L CB -0.863 41.211 42.059 0.025 0.000 0.898 70 L HN 0.027 nan 8.230 nan 0.000 0.433 71 T N -1.217 113.357 114.554 0.033 0.000 2.737 71 T HA -0.287 4.062 4.350 -0.002 0.000 0.269 71 T C 1.625 176.302 174.700 -0.039 0.000 1.040 71 T CA 1.972 64.065 62.100 -0.012 0.000 1.142 71 T CB -0.570 68.283 68.868 -0.025 0.000 0.861 71 T HN 0.530 nan 8.240 nan 0.000 0.456 72 Y N 2.113 122.353 120.300 -0.101 0.000 2.097 72 Y HA -0.176 4.372 4.550 -0.002 0.000 0.282 72 Y C 2.462 178.313 175.900 -0.082 0.000 1.152 72 Y CA 1.553 59.590 58.100 -0.104 0.000 1.136 72 Y CB -0.108 38.313 38.460 -0.066 0.000 0.975 72 Y HN 0.108 nan 8.280 nan 0.000 0.498 73 E N 0.355 120.621 120.200 0.110 0.000 2.106 73 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 73 E C 2.340 178.893 176.600 -0.077 0.000 0.984 73 E CA 1.484 57.894 56.400 0.016 0.000 0.806 73 E CB -0.318 29.440 29.700 0.096 0.000 0.750 73 E HN 0.624 nan 8.360 nan 0.000 0.458 74 I N 1.771 122.304 120.570 -0.062 0.000 2.179 74 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 74 I C 1.990 178.037 176.117 -0.116 0.000 1.088 74 I CA 0.914 62.172 61.300 -0.069 0.000 1.357 74 I CB -0.289 37.684 38.000 -0.046 0.000 1.051 74 I HN 0.012 nan 8.210 nan 0.000 0.409 75 N N 0.931 119.527 118.700 -0.173 0.000 2.120 75 N HA -0.204 4.535 4.740 -0.002 0.000 0.188 75 N C 1.752 177.123 175.510 -0.232 0.000 1.024 75 N CA 1.163 54.086 53.050 -0.212 0.000 0.852 75 N CB -0.327 37.980 38.487 -0.299 0.000 1.003 75 N HN 0.324 nan 8.380 nan 0.000 0.424 76 K N 0.697 120.906 120.400 -0.318 0.000 2.032 76 K HA -0.045 4.274 4.320 -0.002 0.000 0.209 76 K C 1.950 178.448 176.600 -0.171 0.000 1.048 76 K CA 1.438 57.550 56.287 -0.293 0.000 0.927 76 K CB -0.036 32.240 32.500 -0.374 0.000 0.712 76 K HN -0.005 nan 8.250 nan 0.000 0.441 77 S N 1.294 116.913 115.700 -0.136 0.000 2.356 77 S HA -0.120 4.349 4.470 -0.002 0.000 0.223 77 S C 1.900 176.441 174.600 -0.099 0.000 1.032 77 S CA 1.349 59.492 58.200 -0.095 0.000 1.005 77 S CB -0.289 62.868 63.200 -0.070 0.000 0.867 77 S HN 0.256 nan 8.310 nan 0.000 0.449 78 L N 1.225 122.384 121.223 -0.106 0.000 1.989 78 L HA -0.205 4.133 4.340 -0.002 0.000 0.211 78 L C 2.861 179.660 176.870 -0.119 0.000 1.071 78 L CA 1.399 56.172 54.840 -0.111 0.000 0.749 78 L CB -0.855 41.145 42.059 -0.098 0.000 0.890 78 L HN 0.336 nan 8.230 nan 0.000 0.431 79 A N 0.143 122.891 122.820 -0.119 0.000 1.917 79 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 79 A C 2.376 179.902 177.584 -0.097 0.000 1.182 79 A CA 1.838 53.809 52.037 -0.110 0.000 0.633 79 A CB -0.537 18.395 19.000 -0.114 0.000 0.819 79 A HN 0.377 nan 8.150 nan 0.000 0.448 80 R N -0.604 119.840 120.500 -0.094 0.000 2.070 80 R HA -0.060 4.279 4.340 -0.002 0.000 0.232 80 R C 2.598 178.852 176.300 -0.078 0.000 1.138 80 R CA 1.245 57.299 56.100 -0.076 0.000 0.936 80 R CB -0.735 29.524 30.300 -0.067 0.000 0.839 80 R HN 0.488 nan 8.270 nan 0.000 0.429 81 A N 1.848 124.615 122.820 -0.089 0.000 1.884 81 A HA -0.252 4.067 4.320 -0.002 0.000 0.219 81 A C 2.494 180.010 177.584 -0.115 0.000 1.197 81 A CA 2.245 54.222 52.037 -0.099 0.000 0.637 81 A CB -0.993 17.935 19.000 -0.120 0.000 0.827 81 A HN 0.456 nan 8.150 nan 0.000 0.450 82 A N -0.824 121.916 122.820 -0.134 0.000 1.873 82 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 82 A C 2.535 180.061 177.584 -0.097 0.000 1.193 82 A CA 2.717 54.673 52.037 -0.136 0.000 0.629 82 A CB -1.299 17.617 19.000 -0.139 0.000 0.826 82 A HN 0.835 nan 8.150 nan 0.000 0.447 83 S N -0.793 114.857 115.700 -0.082 0.000 2.374 83 S HA -0.307 4.162 4.470 -0.002 0.000 0.227 83 S C 2.142 176.711 174.600 -0.051 0.000 1.037 83 S CA 2.112 60.276 58.200 -0.061 0.000 1.024 83 S CB -0.407 62.761 63.200 -0.054 0.000 0.861 83 S HN 0.678 nan 8.310 nan 0.000 0.456 84 Q N 0.069 119.837 119.800 -0.054 0.000 2.123 84 Q HA 0.172 4.511 4.340 -0.002 0.000 0.199 84 Q C 2.456 178.431 176.000 -0.041 0.000 0.966 84 Q CA 1.354 57.132 55.803 -0.042 0.000 0.845 84 Q CB -0.329 28.384 28.738 -0.041 0.000 0.907 84 Q HN 0.701 nan 8.270 nan 0.000 0.439 85 A N 0.028 122.814 122.820 -0.056 0.000 2.119 85 A HA 0.216 4.535 4.320 -0.002 0.000 0.216 85 A C 1.506 179.067 177.584 -0.038 0.000 1.152 85 A CA 0.834 52.842 52.037 -0.049 0.000 0.708 85 A CB -0.473 18.482 19.000 -0.075 0.000 0.805 85 A HN 0.454 nan 8.150 nan 0.000 0.460 86 G N -0.277 108.497 108.800 -0.042 0.000 2.198 86 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.257 86 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.257 86 G C 0.109 174.993 174.900 -0.027 0.000 1.042 86 G CA 0.440 45.522 45.100 -0.030 0.000 0.791 86 G HN 1.467 nan 8.290 nan 0.000 0.502 87 I N -2.848 117.692 120.570 -0.049 0.000 2.603 87 I HA 0.821 4.990 4.170 -0.002 0.000 0.300 87 I C -2.245 173.831 176.117 -0.068 0.000 1.017 87 I CA -3.316 57.962 61.300 -0.036 0.000 1.098 87 I CB 1.899 39.871 38.000 -0.046 0.000 1.279 87 I HN -0.125 nan 8.210 nan 0.000 0.437 88 P HA 0.235 nan 4.420 nan 0.000 0.270 88 P C -1.180 175.988 177.300 -0.219 0.000 1.227 88 P CA -0.218 62.747 63.100 -0.226 0.000 0.788 88 P CB 0.503 31.989 31.700 -0.356 0.000 0.926 89 L N 0.401 121.388 121.223 -0.394 0.000 2.505 89 L HA 0.732 5.071 4.340 -0.002 0.000 0.266 89 L C -1.464 175.229 176.870 -0.296 0.000 0.954 89 L CA -0.837 53.868 54.840 -0.225 0.000 0.852 89 L CB 1.475 43.445 42.059 -0.148 0.000 1.282 89 L HN 0.406 nan 8.230 nan 0.000 0.403 90 A N 4.635 127.416 122.820 -0.065 0.000 2.304 90 A HA 0.753 5.071 4.320 -0.002 0.000 0.323 90 A C -0.206 177.455 177.584 0.129 0.000 1.195 90 A CA -0.131 51.946 52.037 0.066 0.000 0.826 90 A CB 1.072 20.237 19.000 0.275 0.000 1.184 90 A HN 1.312 nan 8.150 nan 0.000 0.496 91 V N 1.117 121.124 119.914 0.156 0.000 3.295 91 V HA 0.865 4.984 4.120 -0.002 0.000 0.308 91 V C 0.882 177.123 176.094 0.245 0.000 1.068 91 V CA -0.100 62.322 62.300 0.204 0.000 1.062 91 V CB 0.529 32.548 31.823 0.327 0.000 1.162 91 V HN 1.151 nan 8.190 nan 0.000 0.456 92 G N 0.230 109.214 108.800 0.307 0.000 2.621 92 G HA2 0.360 4.319 3.960 -0.002 0.000 0.271 92 G HA3 0.360 4.319 3.960 -0.002 0.000 0.271 92 G C 0.169 175.220 174.900 0.252 0.000 1.236 92 G CA 0.106 45.366 45.100 0.267 0.000 0.958 92 G HN 1.298 nan 8.290 nan 0.000 0.512 93 S N -1.168 114.645 115.700 0.189 0.000 2.563 93 S HA -0.006 4.463 4.470 -0.002 0.000 0.294 93 S C 1.072 175.632 174.600 -0.066 0.000 1.279 93 S CA 0.162 58.432 58.200 0.118 0.000 1.069 93 S CB 0.349 63.660 63.200 0.186 0.000 0.828 93 S HN 0.537 nan 8.310 nan 0.000 0.497 94 Q N 3.826 123.492 119.800 -0.222 0.000 2.280 94 Q HA 0.109 4.448 4.340 -0.002 0.000 0.201 94 Q C 1.350 177.198 176.000 -0.253 0.000 0.890 94 Q CA -0.245 55.258 55.803 -0.499 0.000 0.947 94 Q CB 0.037 28.475 28.738 -0.500 0.000 1.081 94 Q HN 0.805 nan 8.270 nan 0.000 0.502 95 M N 1.072 120.600 119.600 -0.121 0.000 2.065 95 M HA -0.230 4.248 4.480 -0.002 0.000 0.259 95 M C 2.156 178.425 176.300 -0.051 0.000 1.069 95 M CA 2.343 57.603 55.300 -0.067 0.000 1.110 95 M CB -0.389 32.198 32.600 -0.022 0.000 1.328 95 M HN 0.248 nan 8.290 nan 0.000 0.405 96 S N 0.085 115.768 115.700 -0.028 0.000 2.359 96 S HA -0.112 4.357 4.470 -0.002 0.000 0.224 96 S C 2.122 176.720 174.600 -0.004 0.000 1.035 96 S CA 1.360 59.561 58.200 0.003 0.000 1.018 96 S CB -1.415 61.810 63.200 0.041 0.000 0.876 96 S HN 0.583 nan 8.310 nan 0.000 0.448 97 A N 0.767 123.565 122.820 -0.037 0.000 2.178 97 A HA 0.207 4.526 4.320 -0.002 0.000 0.218 97 A C 2.083 179.644 177.584 -0.037 0.000 1.157 97 A CA 0.923 52.950 52.037 -0.017 0.000 0.689 97 A CB -0.644 18.307 19.000 -0.081 0.000 0.787 97 A HN 0.463 nan 8.150 nan 0.000 0.465 98 L N -0.237 120.950 121.223 -0.060 0.000 2.095 98 L HA -0.067 4.271 4.340 -0.002 0.000 0.204 98 L C 2.296 179.154 176.870 -0.020 0.000 1.080 98 L CA 1.737 56.550 54.840 -0.045 0.000 0.759 98 L CB -0.198 41.828 42.059 -0.055 0.000 0.914 98 L HN 0.320 nan 8.230 nan 0.000 0.439 99 K N -1.148 119.244 120.400 -0.013 0.000 2.262 99 K HA 0.039 4.357 4.320 -0.002 0.000 0.200 99 K C 0.152 176.755 176.600 0.005 0.000 1.049 99 K CA 0.311 56.596 56.287 -0.004 0.000 0.979 99 K CB -0.202 32.296 32.500 -0.003 0.000 0.773 99 K HN 0.166 nan 8.250 nan 0.000 0.474 100 D N 1.985 122.393 120.400 0.013 0.000 2.473 100 D HA 0.199 4.838 4.640 -0.002 0.000 0.226 100 D C -2.102 174.216 176.300 0.031 0.000 1.089 100 D CA -2.648 51.366 54.000 0.023 0.000 0.883 100 D CB 1.631 42.450 40.800 0.031 0.000 1.029 100 D HN -0.232 nan 8.370 nan 0.000 0.517 101 P HA -0.171 nan 4.420 nan 0.000 0.222 101 P C 1.282 178.607 177.300 0.040 0.000 1.142 101 P CA 0.767 63.885 63.100 0.030 0.000 0.788 101 P CB 0.337 32.049 31.700 0.020 0.000 0.767 102 S N -0.304 115.419 115.700 0.038 0.000 2.345 102 S HA -0.199 4.270 4.470 -0.002 0.000 0.220 102 S C 1.970 176.608 174.600 0.064 0.000 1.031 102 S CA 1.176 59.399 58.200 0.039 0.000 0.996 102 S CB -0.730 62.487 63.200 0.027 0.000 0.882 102 S HN 0.163 nan 8.310 nan 0.000 0.445 103 E N 0.427 120.679 120.200 0.086 0.000 2.478 103 E HA -0.085 4.263 4.350 -0.002 0.000 0.198 103 E C 2.172 178.905 176.600 0.222 0.000 1.046 103 E CA 0.144 56.628 56.400 0.140 0.000 0.870 103 E CB -0.067 29.721 29.700 0.147 0.000 0.818 103 E HN 0.497 nan 8.360 nan 0.000 0.527 104 R N 0.344 120.947 120.500 0.171 0.000 2.096 104 R HA -0.150 4.189 4.340 -0.002 0.000 0.235 104 R C 2.199 178.642 176.300 0.238 0.000 1.127 104 R CA 1.151 57.370 56.100 0.199 0.000 0.968 104 R CB -0.211 30.152 30.300 0.105 0.000 0.861 104 R HN 0.224 nan 8.270 nan 0.000 0.440 105 L N -0.056 121.275 121.223 0.181 0.000 2.079 105 L HA -0.154 4.185 4.340 -0.002 0.000 0.210 105 L C 2.346 179.367 176.870 0.251 0.000 1.081 105 L CA 1.291 56.248 54.840 0.196 0.000 0.752 105 L CB -0.515 41.633 42.059 0.148 0.000 0.896 105 L HN 0.094 nan 8.230 nan 0.000 0.433 106 S N -1.269 114.561 115.700 0.216 0.000 2.440 106 S HA -0.161 4.308 4.470 -0.002 0.000 0.238 106 S C 1.634 176.022 174.600 -0.354 0.000 1.010 106 S CA 1.365 59.569 58.200 0.006 0.000 0.972 106 S CB -0.259 62.879 63.200 -0.104 0.000 0.774 106 S HN 0.431 nan 8.310 nan 0.000 0.501 107 Y N 0.705 121.034 120.300 0.048 0.000 2.464 107 Y HA 0.232 4.780 4.550 -0.002 0.000 0.288 107 Y C 2.197 178.100 175.900 0.004 0.000 1.133 107 Y CA -0.082 58.028 58.100 0.015 0.000 1.223 107 Y CB -0.327 38.150 38.460 0.028 0.000 1.187 107 Y HN 0.174 nan 8.280 nan 0.000 0.539 108 E N 0.291 120.588 120.200 0.161 0.000 2.204 108 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 108 E C 1.784 178.407 176.600 0.038 0.000 0.990 108 E CA 1.206 57.665 56.400 0.097 0.000 0.821 108 E CB -0.229 29.532 29.700 0.102 0.000 0.750 108 E HN 0.336 nan 8.360 nan 0.000 0.477 109 I N 0.336 120.901 120.570 -0.008 0.000 2.567 109 I HA -0.198 3.971 4.170 -0.002 0.000 0.257 109 I C 1.812 177.851 176.117 -0.130 0.000 1.184 109 I CA 0.918 62.157 61.300 -0.102 0.000 1.451 109 I CB 0.091 37.870 38.000 -0.367 0.000 1.089 109 I HN -0.101 nan 8.210 nan 0.000 0.441 110 V N 0.747 120.595 119.914 -0.110 0.000 2.358 110 V HA -0.213 3.905 4.120 -0.002 0.000 0.246 110 V C 2.645 178.709 176.094 -0.051 0.000 1.047 110 V CA 1.943 64.188 62.300 -0.092 0.000 1.035 110 V CB -0.979 30.808 31.823 -0.060 0.000 0.658 110 V HN 0.392 nan 8.190 nan 0.000 0.452 111 R N 0.849 121.339 120.500 -0.018 0.000 2.119 111 R HA -0.020 4.319 4.340 -0.002 0.000 0.222 111 R C 2.082 178.375 176.300 -0.012 0.000 1.088 111 R CA 1.296 57.392 56.100 -0.007 0.000 0.984 111 R CB -0.399 29.910 30.300 0.015 0.000 0.884 111 R HN 0.481 nan 8.270 nan 0.000 0.447 112 K N -0.151 120.241 120.400 -0.014 0.000 2.057 112 K HA -0.131 4.187 4.320 -0.002 0.000 0.206 112 K C 1.862 178.448 176.600 -0.024 0.000 1.050 112 K CA 1.624 57.905 56.287 -0.010 0.000 0.935 112 K CB -0.065 32.435 32.500 0.000 0.000 0.715 112 K HN 0.107 nan 8.250 nan 0.000 0.439 113 E N 0.992 121.164 120.200 -0.046 0.000 2.158 113 E HA -0.036 4.313 4.350 -0.002 0.000 0.191 113 E C 0.322 176.894 176.600 -0.047 0.000 0.982 113 E CA 0.637 57.005 56.400 -0.053 0.000 0.823 113 E CB 0.194 29.845 29.700 -0.082 0.000 0.766 113 E HN 0.191 nan 8.360 nan 0.000 0.468 114 N N 0.033 118.705 118.700 -0.047 0.000 2.976 114 N HA 0.126 4.864 4.740 -0.002 0.000 0.255 114 N C -2.126 173.367 175.510 -0.029 0.000 1.312 114 N CA -1.380 51.644 53.050 -0.043 0.000 0.897 114 N CB 0.899 39.352 38.487 -0.058 0.000 1.184 114 N HN -0.020 nan 8.380 nan 0.000 0.497 115 P HA -0.041 nan 4.420 nan 0.000 0.225 115 P C -0.136 177.159 177.300 -0.008 0.000 1.156 115 P CA 1.112 64.205 63.100 -0.011 0.000 0.787 115 P CB 0.275 31.970 31.700 -0.008 0.000 0.802 116 N N -0.752 117.940 118.700 -0.012 0.000 2.187 116 N HA 0.185 4.924 4.740 -0.002 0.000 0.212 116 N C 0.873 176.377 175.510 -0.011 0.000 1.152 116 N CA -0.346 52.699 53.050 -0.008 0.000 0.872 116 N CB 0.603 39.086 38.487 -0.007 0.000 1.025 116 N HN 0.072 nan 8.380 nan 0.000 0.514 117 G N 0.422 109.210 108.800 -0.021 0.000 2.434 117 G HA2 0.543 4.502 3.960 -0.002 0.000 0.330 117 G HA3 0.543 4.502 3.960 -0.002 0.000 0.330 117 G C -0.393 174.488 174.900 -0.030 0.000 1.155 117 G CA -0.614 44.467 45.100 -0.032 0.000 0.917 117 G HN 0.048 nan 8.290 nan 0.000 0.493 118 L N 0.748 121.948 121.223 -0.038 0.000 2.410 118 L HA 0.358 4.697 4.340 -0.002 0.000 0.273 118 L C -0.110 176.667 176.870 -0.156 0.000 1.144 118 L CA 0.215 55.043 54.840 -0.020 0.000 0.863 118 L CB 0.491 42.568 42.059 0.030 0.000 1.140 118 L HN 0.231 nan 8.230 nan 0.000 0.463 119 I N 3.266 123.800 120.570 -0.059 0.000 2.569 119 I HA 0.359 4.528 4.170 -0.002 0.000 0.290 119 I C -0.984 175.226 176.117 0.155 0.000 1.088 119 I CA -0.541 60.690 61.300 -0.116 0.000 1.047 119 I CB 2.141 40.122 38.000 -0.032 0.000 1.237 119 I HN 0.245 nan 8.210 nan 0.000 0.421 120 F N 3.906 123.831 119.950 -0.041 0.000 2.443 120 F HA 0.719 5.244 4.527 -0.002 0.000 0.335 120 F C 0.708 176.506 175.800 -0.002 0.000 1.104 120 F CA -1.371 56.599 58.000 -0.049 0.000 1.013 120 F CB 1.194 40.128 39.000 -0.111 0.000 1.136 120 F HN 0.387 nan 8.300 nan 0.000 0.470 121 A N 2.425 125.354 122.820 0.181 0.000 2.272 121 A HA 0.550 4.869 4.320 -0.002 0.000 0.275 121 A C -0.234 177.404 177.584 0.091 0.000 1.096 121 A CA -0.418 51.680 52.037 0.101 0.000 0.822 121 A CB 0.509 19.534 19.000 0.043 0.000 1.088 121 A HN 0.782 nan 8.150 nan 0.000 0.495 122 N N 0.035 118.765 118.700 0.051 0.000 2.425 122 N HA 0.579 5.318 4.740 -0.002 0.000 0.289 122 N C -1.940 173.561 175.510 -0.014 0.000 1.074 122 N CA -0.230 52.854 53.050 0.057 0.000 0.905 122 N CB 1.240 39.814 38.487 0.145 0.000 1.586 122 N HN 0.599 nan 8.380 nan 0.000 0.490 123 L N 0.972 122.138 121.223 -0.095 0.000 2.518 123 L HA 0.551 4.889 4.340 -0.002 0.000 0.257 123 L C 0.785 177.369 176.870 -0.477 0.000 0.980 123 L CA -1.108 53.623 54.840 -0.181 0.000 0.837 123 L CB 2.013 43.994 42.059 -0.130 0.000 1.410 123 L HN 0.549 nan 8.230 nan 0.000 0.410 124 G N -0.386 108.131 108.800 -0.471 0.000 2.599 124 G HA2 0.282 4.241 3.960 -0.002 0.000 0.264 124 G HA3 0.282 4.241 3.960 -0.002 0.000 0.264 124 G C 0.942 175.683 174.900 -0.265 0.000 1.200 124 G CA 0.252 45.001 45.100 -0.586 0.000 0.896 124 G HN 0.773 nan 8.290 nan 0.000 0.536 125 S N -0.641 114.969 115.700 -0.151 0.000 2.537 125 S HA -0.123 4.345 4.470 -0.002 0.000 0.240 125 S C 1.654 176.232 174.600 -0.037 0.000 0.981 125 S CA 1.424 59.587 58.200 -0.061 0.000 0.948 125 S CB -0.092 63.114 63.200 0.010 0.000 0.759 125 S HN 0.773 nan 8.310 nan 0.000 0.531 126 E N 2.114 122.289 120.200 -0.041 0.000 2.299 126 E HA 0.203 4.552 4.350 -0.002 0.000 0.193 126 E C 0.874 177.447 176.600 -0.044 0.000 0.998 126 E CA 0.543 56.922 56.400 -0.036 0.000 0.851 126 E CB -0.690 28.990 29.700 -0.034 0.000 0.795 126 E HN 0.575 nan 8.360 nan 0.000 0.492 127 A N 1.917 124.701 122.820 -0.060 0.000 2.547 127 A HA 0.189 4.508 4.320 -0.002 0.000 0.233 127 A C 0.686 178.242 177.584 -0.046 0.000 1.067 127 A CA 0.686 52.688 52.037 -0.058 0.000 0.763 127 A CB -0.111 18.843 19.000 -0.077 0.000 1.007 127 A HN 0.448 nan 8.150 nan 0.000 0.506 128 T N -1.767 112.763 114.554 -0.040 0.000 2.944 128 T HA 0.598 4.947 4.350 -0.002 0.000 0.284 128 T C 1.194 175.875 174.700 -0.032 0.000 1.010 128 T CA -0.084 61.996 62.100 -0.032 0.000 1.025 128 T CB 1.449 70.301 68.868 -0.027 0.000 1.079 128 T HN 1.405 nan 8.240 nan 0.000 0.516 129 A N 0.915 123.719 122.820 -0.027 0.000 1.978 129 A HA 0.131 4.450 4.320 -0.002 0.000 0.220 129 A C 2.530 180.099 177.584 -0.024 0.000 1.170 129 A CA 2.030 54.052 52.037 -0.025 0.000 0.636 129 A CB -1.530 17.458 19.000 -0.020 0.000 0.810 129 A HN 1.238 nan 8.150 nan 0.000 0.448 130 A N -0.275 122.531 122.820 -0.023 0.000 1.845 130 A HA -0.214 4.105 4.320 -0.002 0.000 0.215 130 A C 2.121 179.690 177.584 -0.025 0.000 1.195 130 A CA 1.587 53.612 52.037 -0.021 0.000 0.616 130 A CB -0.736 18.253 19.000 -0.018 0.000 0.832 130 A HN 0.654 nan 8.150 nan 0.000 0.443 131 Q N -0.328 119.454 119.800 -0.029 0.000 2.135 131 Q HA -0.160 4.179 4.340 -0.002 0.000 0.204 131 Q C 2.346 178.322 176.000 -0.040 0.000 0.981 131 Q CA 1.433 57.215 55.803 -0.036 0.000 0.856 131 Q CB -0.523 28.191 28.738 -0.041 0.000 0.902 131 Q HN 0.657 nan 8.270 nan 0.000 0.425 132 A N 1.971 124.767 122.820 -0.041 0.000 1.908 132 A HA -0.232 4.086 4.320 -0.002 0.000 0.218 132 A C 2.012 179.577 177.584 -0.033 0.000 1.181 132 A CA 1.698 53.710 52.037 -0.042 0.000 0.627 132 A CB -0.341 18.633 19.000 -0.042 0.000 0.818 132 A HN 0.233 nan 8.150 nan 0.000 0.445 133 K N -0.810 119.574 120.400 -0.027 0.000 2.057 133 K HA -0.139 4.180 4.320 -0.002 0.000 0.206 133 K C 2.129 178.718 176.600 -0.017 0.000 1.050 133 K CA 1.414 57.689 56.287 -0.019 0.000 0.935 133 K CB -0.114 32.376 32.500 -0.016 0.000 0.715 133 K HN 0.686 nan 8.250 nan 0.000 0.439 134 E N 0.740 120.928 120.200 -0.021 0.000 2.072 134 E HA -0.162 4.187 4.350 -0.002 0.000 0.191 134 E C 1.947 178.532 176.600 -0.024 0.000 0.985 134 E CA 0.911 57.299 56.400 -0.019 0.000 0.801 134 E CB 0.014 29.701 29.700 -0.022 0.000 0.750 134 E HN 0.311 nan 8.360 nan 0.000 0.452 135 A N 0.410 123.207 122.820 -0.037 0.000 1.877 135 A HA -0.150 4.168 4.320 -0.002 0.000 0.216 135 A C 2.399 179.970 177.584 -0.022 0.000 1.186 135 A CA 1.488 53.496 52.037 -0.049 0.000 0.620 135 A CB -0.746 18.215 19.000 -0.065 0.000 0.822 135 A HN 0.218 nan 8.150 nan 0.000 0.443 136 V N 0.156 120.062 119.914 -0.013 0.000 2.295 136 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 136 V C 2.396 178.496 176.094 0.011 0.000 1.049 136 V CA 2.363 64.665 62.300 0.003 0.000 1.024 136 V CB -0.883 30.938 31.823 -0.003 0.000 0.648 136 V HN 0.649 nan 8.190 nan 0.000 0.447 137 E N -0.615 119.588 120.200 0.004 0.000 2.150 137 E HA -0.228 4.121 4.350 -0.002 0.000 0.193 137 E C 2.149 178.759 176.600 0.017 0.000 0.985 137 E CA 1.216 57.622 56.400 0.010 0.000 0.814 137 E CB -0.212 29.490 29.700 0.004 0.000 0.752 137 E HN 0.543 nan 8.360 nan 0.000 0.466 138 M N 0.814 120.424 119.600 0.016 0.000 2.144 138 M HA -0.170 4.309 4.480 -0.002 0.000 0.260 138 M C 1.872 178.205 176.300 0.054 0.000 1.067 138 M CA 1.708 57.026 55.300 0.030 0.000 1.095 138 M CB 0.018 32.627 32.600 0.015 0.000 1.365 138 M HN 0.175 nan 8.290 nan 0.000 0.406 139 I N -4.774 115.828 120.570 0.054 0.000 4.240 139 I HA 0.425 4.594 4.170 -0.002 0.000 0.331 139 I C 0.858 177.002 176.117 0.046 0.000 1.381 139 I CA 0.223 61.562 61.300 0.064 0.000 1.136 139 I CB -0.033 38.022 38.000 0.091 0.000 1.137 139 I HN 0.348 nan 8.210 nan 0.000 0.411 140 G N 2.511 111.333 108.800 0.037 0.000 2.314 140 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.292 140 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.292 140 G C 0.430 175.353 174.900 0.039 0.000 1.059 140 G CA 0.160 45.279 45.100 0.031 0.000 0.982 140 G HN 0.955 nan 8.290 nan 0.000 0.505 141 A N -0.703 122.146 122.820 0.048 0.000 2.507 141 A HA 0.517 4.836 4.320 -0.002 0.000 0.235 141 A C 1.168 178.794 177.584 0.071 0.000 1.070 141 A CA 0.995 53.076 52.037 0.074 0.000 0.768 141 A CB 0.217 19.264 19.000 0.079 0.000 1.011 141 A HN 0.619 nan 8.150 nan 0.000 0.502 142 N N -0.049 118.723 118.700 0.119 0.000 2.392 142 N HA 0.398 5.137 4.740 -0.002 0.000 0.177 142 N C 0.079 175.609 175.510 0.032 0.000 1.066 142 N CA 0.893 53.999 53.050 0.094 0.000 0.895 142 N CB 0.383 38.957 38.487 0.145 0.000 0.988 142 N HN 0.862 nan 8.380 nan 0.000 0.457 143 A N -0.036 122.794 122.820 0.017 0.000 2.599 143 A HA 0.666 4.984 4.320 -0.002 0.000 0.290 143 A C -2.215 175.311 177.584 -0.098 0.000 1.101 143 A CA -0.604 51.341 52.037 -0.154 0.000 0.674 143 A CB 0.977 19.673 19.000 -0.506 0.000 1.277 143 A HN 0.031 nan 8.150 nan 0.000 0.419 144 L N 0.133 121.278 121.223 -0.130 0.000 2.381 144 L HA 0.576 4.914 4.340 -0.002 0.000 0.274 144 L C -0.619 176.194 176.870 -0.095 0.000 0.988 144 L CA 0.050 54.847 54.840 -0.071 0.000 0.824 144 L CB 1.848 43.875 42.059 -0.054 0.000 1.263 144 L HN 0.742 nan 8.230 nan 0.000 0.410 145 Q N 5.290 125.064 119.800 -0.043 0.000 2.278 145 Q HA 0.534 4.872 4.340 -0.002 0.000 0.257 145 Q C -1.107 174.872 176.000 -0.035 0.000 0.928 145 Q CA -0.556 55.233 55.803 -0.023 0.000 0.932 145 Q CB 2.051 30.829 28.738 0.067 0.000 1.221 145 Q HN 0.507 nan 8.270 nan 0.000 0.434 146 I N 4.617 125.154 120.570 -0.055 0.000 2.382 146 I HA 0.179 4.348 4.170 -0.002 0.000 0.286 146 I C 0.114 176.196 176.117 -0.059 0.000 1.002 146 I CA -0.535 60.695 61.300 -0.116 0.000 1.135 146 I CB 0.897 38.840 38.000 -0.095 0.000 1.288 146 I HN 0.679 nan 8.210 nan 0.000 0.448 147 H N 6.531 125.616 119.070 0.024 0.000 2.467 147 H HA 0.692 5.247 4.556 -0.002 0.000 0.331 147 H C -1.265 174.086 175.328 0.039 0.000 1.120 147 H CA -0.832 55.236 56.048 0.034 0.000 1.270 147 H CB 2.048 31.837 29.762 0.045 0.000 1.466 147 H HN 0.396 nan 8.280 nan 0.000 0.504 148 L N 2.231 123.579 121.223 0.208 0.000 2.334 148 L HA 0.310 4.649 4.340 -0.002 0.000 0.272 148 L C 0.332 177.305 176.870 0.171 0.000 1.020 148 L CA -0.799 54.137 54.840 0.160 0.000 0.812 148 L CB 1.351 43.467 42.059 0.095 0.000 1.264 148 L HN 0.692 nan 8.230 nan 0.000 0.439 149 N N 0.397 119.192 118.700 0.158 0.000 2.968 149 N HA 0.067 4.806 4.740 -0.002 0.000 0.192 149 N C 0.155 175.707 175.510 0.069 0.000 1.357 149 N CA 0.031 53.154 53.050 0.123 0.000 1.069 149 N CB 0.691 39.249 38.487 0.118 0.000 1.596 149 N HN 0.297 nan 8.380 nan 0.000 0.588 150 V N 0.950 120.799 119.914 -0.109 0.000 2.295 150 V HA -0.194 3.925 4.120 -0.002 0.000 0.246 150 V C 2.358 178.073 176.094 -0.631 0.000 1.049 150 V CA 1.540 63.476 62.300 -0.607 0.000 1.024 150 V CB -0.369 30.924 31.823 -0.883 0.000 0.648 150 V HN 0.512 nan 8.190 nan 0.000 0.447 151 I N -0.173 120.060 120.570 -0.561 0.000 2.335 151 I HA -0.250 3.919 4.170 -0.002 0.000 0.251 151 I C 2.689 178.553 176.117 -0.422 0.000 1.129 151 I CA 1.264 62.082 61.300 -0.803 0.000 1.402 151 I CB -0.337 36.845 38.000 -1.362 0.000 1.069 151 I HN 0.375 nan 8.210 nan 0.000 0.424 152 Q N 0.438 120.173 119.800 -0.108 0.000 2.163 152 Q HA -0.111 4.228 4.340 -0.002 0.000 0.198 152 Q C 1.961 178.000 176.000 0.065 0.000 0.954 152 Q CA 1.166 56.974 55.803 0.007 0.000 0.851 152 Q CB -0.156 28.616 28.738 0.057 0.000 0.928 152 Q HN 0.555 nan 8.270 nan 0.000 0.459 153 E N 0.571 120.869 120.200 0.163 0.000 2.274 153 E HA -0.038 4.311 4.350 -0.002 0.000 0.194 153 E C 1.829 178.656 176.600 0.377 0.000 0.996 153 E CA 0.240 56.809 56.400 0.281 0.000 0.840 153 E CB 0.077 30.039 29.700 0.437 0.000 0.772 153 E HN 0.229 nan 8.360 nan 0.000 0.491 154 I N -0.125 120.690 120.570 0.407 0.000 2.333 154 I HA -0.200 3.969 4.170 -0.002 0.000 0.246 154 I C 1.897 178.109 176.117 0.158 0.000 1.106 154 I CA 0.569 62.075 61.300 0.344 0.000 1.411 154 I CB 0.228 38.283 38.000 0.091 0.000 1.082 154 I HN -0.030 nan 8.210 nan 0.000 0.420 155 V N 0.913 120.880 119.914 0.089 0.000 2.221 155 V HA -0.236 3.883 4.120 -0.002 0.000 0.240 155 V C 1.706 177.845 176.094 0.076 0.000 1.041 155 V CA 1.344 63.700 62.300 0.094 0.000 0.991 155 V CB -0.435 31.442 31.823 0.091 0.000 0.634 155 V HN 0.281 nan 8.190 nan 0.000 0.450 164 S N 0.169 115.937 115.700 0.114 0.000 2.562 164 S HA 0.459 4.928 4.470 -0.002 0.000 0.281 164 S C 1.253 175.879 174.600 0.043 0.000 1.333 164 S CA 1.458 59.701 58.200 0.071 0.000 1.052 164 S CB 0.967 64.194 63.200 0.044 0.000 0.884 164 S HN 1.305 nan 8.310 nan 0.000 0.506 165 G N 2.972 111.795 108.800 0.039 0.000 2.213 165 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.236 165 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.236 165 G C 1.097 176.011 174.900 0.024 0.000 0.991 165 G CA 0.534 45.647 45.100 0.022 0.000 0.629 165 G HN 1.298 nan 8.290 nan 0.000 0.517 166 A N 0.284 123.131 122.820 0.045 0.000 1.859 166 A HA 0.096 4.415 4.320 -0.002 0.000 0.218 166 A C 2.409 180.005 177.584 0.021 0.000 1.209 166 A CA 2.668 54.730 52.037 0.043 0.000 0.639 166 A CB -0.538 18.508 19.000 0.077 0.000 0.835 166 A HN 1.350 nan 8.150 nan 0.000 0.450 167 L N 0.116 121.352 121.223 0.021 0.000 2.042 167 L HA -0.183 4.156 4.340 -0.002 0.000 0.210 167 L C 2.357 179.228 176.870 0.002 0.000 1.076 167 L CA 2.748 57.593 54.840 0.008 0.000 0.749 167 L CB -0.690 41.375 42.059 0.011 0.000 0.893 167 L HN 0.554 nan 8.230 nan 0.000 0.432 168 K N -0.662 119.742 120.400 0.006 0.000 2.009 168 K HA -0.273 4.046 4.320 -0.002 0.000 0.210 168 K C 2.384 178.981 176.600 -0.005 0.000 1.049 168 K CA 1.929 58.216 56.287 0.001 0.000 0.929 168 K CB -0.187 32.315 32.500 0.004 0.000 0.714 168 K HN 0.207 nan 8.250 nan 0.000 0.440 169 R N 0.468 120.965 120.500 -0.006 0.000 2.091 169 R HA -0.046 4.293 4.340 -0.002 0.000 0.238 169 R C 2.346 178.634 176.300 -0.020 0.000 1.136 169 R CA 1.721 57.813 56.100 -0.014 0.000 0.959 169 R CB -0.234 30.056 30.300 -0.016 0.000 0.856 169 R HN 0.296 nan 8.270 nan 0.000 0.437 170 I N 0.042 120.600 120.570 -0.020 0.000 2.226 170 I HA -0.261 3.908 4.170 -0.002 0.000 0.245 170 I C 2.368 178.470 176.117 -0.025 0.000 1.100 170 I CA 1.349 62.633 61.300 -0.027 0.000 1.374 170 I CB -0.227 37.756 38.000 -0.029 0.000 1.057 170 I HN 0.328 nan 8.210 nan 0.000 0.413 171 E N 0.565 120.754 120.200 -0.018 0.000 2.110 171 E HA -0.266 4.083 4.350 -0.002 0.000 0.193 171 E C 2.172 178.763 176.600 -0.015 0.000 0.988 171 E CA 1.174 57.566 56.400 -0.014 0.000 0.804 171 E CB 0.100 29.795 29.700 -0.008 0.000 0.745 171 E HN 0.538 nan 8.360 nan 0.000 0.458 172 Q N 0.052 119.843 119.800 -0.015 0.000 2.079 172 Q HA -0.118 4.221 4.340 -0.002 0.000 0.200 172 Q C 2.332 178.320 176.000 -0.019 0.000 0.974 172 Q CA 1.253 57.047 55.803 -0.015 0.000 0.840 172 Q CB -0.029 28.700 28.738 -0.015 0.000 0.898 172 Q HN 0.395 nan 8.270 nan 0.000 0.430 173 I N 0.290 120.845 120.570 -0.024 0.000 2.226 173 I HA -0.312 3.857 4.170 -0.002 0.000 0.245 173 I C 2.289 178.389 176.117 -0.029 0.000 1.100 173 I CA 0.681 61.964 61.300 -0.029 0.000 1.374 173 I CB -0.343 37.635 38.000 -0.037 0.000 1.057 173 I HN 0.325 nan 8.210 nan 0.000 0.413 174 C N 0.512 119.795 119.300 -0.028 0.000 2.425 174 C HA -0.134 4.325 4.460 -0.002 0.000 0.277 174 C C 3.110 178.087 174.990 -0.022 0.000 1.280 174 C CA 1.463 60.465 59.018 -0.027 0.000 1.744 174 C CB -1.173 26.552 27.740 -0.025 0.000 1.989 174 C HN 0.646 nan 8.230 nan 0.000 0.491 175 S N -0.070 115.619 115.700 -0.018 0.000 2.603 175 S HA 0.084 4.553 4.470 -0.002 0.000 0.220 175 S C 1.399 175.991 174.600 -0.014 0.000 0.967 175 S CA 0.355 58.547 58.200 -0.014 0.000 0.920 175 S CB -0.345 62.848 63.200 -0.011 0.000 0.773 175 S HN 0.699 nan 8.310 nan 0.000 0.529 176 R N 0.681 121.171 120.500 -0.017 0.000 2.446 176 R HA 0.303 4.642 4.340 -0.002 0.000 0.254 176 R C 0.026 176.316 176.300 -0.017 0.000 0.918 176 R CA 0.193 56.283 56.100 -0.015 0.000 1.069 176 R CB 1.087 31.378 30.300 -0.015 0.000 1.194 176 R HN 0.463 nan 8.270 nan 0.000 0.534 177 V N -0.606 119.296 119.914 -0.020 0.000 2.743 177 V HA 0.278 4.397 4.120 -0.002 0.000 0.301 177 V C 1.073 177.156 176.094 -0.019 0.000 1.057 177 V CA -0.525 61.763 62.300 -0.021 0.000 1.006 177 V CB 1.924 33.731 31.823 -0.027 0.000 1.024 177 V HN 0.159 nan 8.190 nan 0.000 0.473 178 S N 1.669 117.359 115.700 -0.016 0.000 2.671 178 S HA 0.265 4.733 4.470 -0.002 0.000 0.220 178 S C 0.386 174.976 174.600 -0.016 0.000 0.951 178 S CA 0.300 58.492 58.200 -0.013 0.000 0.932 178 S CB -0.786 62.409 63.200 -0.008 0.000 0.777 178 S HN 1.624 nan 8.310 nan 0.000 0.508 179 V N -3.163 116.737 119.914 -0.024 0.000 3.102 179 V HA 0.743 4.862 4.120 -0.002 0.000 0.312 179 V C -3.027 173.037 176.094 -0.050 0.000 1.135 179 V CA -2.872 59.408 62.300 -0.032 0.000 1.022 179 V CB 1.212 33.017 31.823 -0.029 0.000 1.056 179 V HN -0.001 nan 8.190 nan 0.000 0.436 180 P HA 0.274 nan 4.420 nan 0.000 0.271 180 P C -0.641 176.590 177.300 -0.116 0.000 1.216 180 P CA 0.057 63.105 63.100 -0.087 0.000 0.776 180 P CB 1.341 32.980 31.700 -0.102 0.000 0.881 181 V N 5.078 124.936 119.914 -0.094 0.000 2.427 181 V HA 0.313 4.432 4.120 -0.002 0.000 0.286 181 V C 0.609 176.636 176.094 -0.112 0.000 1.034 181 V CA -0.520 61.720 62.300 -0.100 0.000 0.893 181 V CB 1.123 32.905 31.823 -0.068 0.000 0.982 181 V HN 0.379 nan 8.190 nan 0.000 0.452 182 I N 5.320 125.806 120.570 -0.139 0.000 2.382 182 I HA 0.363 4.531 4.170 -0.002 0.000 0.285 182 I C -0.396 175.676 176.117 -0.075 0.000 1.007 182 I CA -0.681 60.543 61.300 -0.126 0.000 1.142 182 I CB 1.791 39.669 38.000 -0.203 0.000 1.289 182 I HN 0.254 nan 8.210 nan 0.000 0.453 183 V N 6.741 126.617 119.914 -0.064 0.000 2.461 183 V HA 0.251 4.370 4.120 -0.002 0.000 0.275 183 V C 0.216 176.304 176.094 -0.010 0.000 1.047 183 V CA -0.460 61.814 62.300 -0.044 0.000 0.955 183 V CB 1.235 33.015 31.823 -0.072 0.000 0.988 183 V HN 0.647 nan 8.190 nan 0.000 0.471 184 K N 3.712 124.136 120.400 0.039 0.000 2.244 184 K HA 0.546 4.865 4.320 -0.002 0.000 0.260 184 K C -0.696 175.960 176.600 0.093 0.000 0.951 184 K CA -0.644 55.692 56.287 0.081 0.000 0.826 184 K CB 1.700 34.281 32.500 0.133 0.000 1.108 184 K HN 0.734 nan 8.250 nan 0.000 0.433 185 E N 3.371 123.614 120.200 0.072 0.000 2.133 185 E HA 0.180 4.529 4.350 -0.002 0.000 0.274 185 E C -1.241 175.387 176.600 0.045 0.000 0.930 185 E CA -0.844 55.599 56.400 0.072 0.000 0.770 185 E CB 1.353 31.094 29.700 0.068 0.000 1.104 185 E HN 0.349 nan 8.360 nan 0.000 0.403 186 V N 4.083 124.014 119.914 0.028 0.000 2.299 186 V HA 0.669 4.788 4.120 -0.002 0.000 0.255 186 V C 1.201 177.195 176.094 -0.167 0.000 1.100 186 V CA 0.208 62.478 62.300 -0.049 0.000 0.938 186 V CB -0.210 31.571 31.823 -0.071 0.000 1.139 186 V HN 0.940 nan 8.190 nan 0.000 0.490 187 G N 4.020 112.698 108.800 -0.203 0.000 2.399 187 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.216 187 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.216 187 G C 0.249 174.856 174.900 -0.489 0.000 1.096 187 G CA 0.406 45.256 45.100 -0.417 0.000 0.650 187 G HN 0.612 nan 8.290 nan 0.000 0.512 188 F N 3.036 122.999 119.950 0.022 0.000 2.660 188 F HA 0.483 5.008 4.527 -0.003 0.000 0.302 188 F C 1.805 177.620 175.800 0.025 0.000 1.103 188 F CA 0.805 58.840 58.000 0.059 0.000 1.340 188 F CB 0.454 39.533 39.000 0.133 0.000 1.048 188 F HN 0.900 nan 8.300 nan 0.000 0.551 189 G N 1.392 110.245 108.800 0.090 0.000 2.804 189 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.230 189 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.230 189 G C -0.815 174.136 174.900 0.085 0.000 1.386 189 G CA -0.300 44.831 45.100 0.051 0.000 0.875 189 G HN 0.230 nan 8.290 nan 0.000 0.557 190 M N 0.255 119.894 119.600 0.065 0.000 2.421 190 M HA 0.575 5.053 4.480 -0.002 0.000 0.287 190 M C 0.428 176.792 176.300 0.106 0.000 1.183 190 M CA -0.207 55.141 55.300 0.080 0.000 0.916 190 M CB 2.075 34.706 32.600 0.051 0.000 1.701 190 M HN 1.621 nan 8.290 nan 0.000 0.470 191 S N 2.760 118.536 115.700 0.127 0.000 2.672 191 S HA 0.405 4.874 4.470 -0.002 0.000 0.276 191 S C 0.696 175.395 174.600 0.165 0.000 1.207 191 S CA -0.510 57.790 58.200 0.166 0.000 1.002 191 S CB 1.293 64.592 63.200 0.165 0.000 0.998 191 S HN 0.889 nan 8.310 nan 0.000 0.542 192 K N 0.467 120.977 120.400 0.185 0.000 2.280 192 K HA -0.002 4.317 4.320 -0.002 0.000 0.202 192 K C 1.895 178.655 176.600 0.266 0.000 1.047 192 K CA 1.197 57.629 56.287 0.241 0.000 0.942 192 K CB -0.624 31.961 32.500 0.141 0.000 0.739 192 K HN 0.585 nan 8.250 nan 0.000 0.457 193 A N 1.714 124.635 122.820 0.168 0.000 1.874 193 A HA -0.038 4.281 4.320 -0.002 0.000 0.214 193 A C 2.262 179.917 177.584 0.118 0.000 1.189 193 A CA 1.414 53.537 52.037 0.144 0.000 0.615 193 A CB -0.526 18.530 19.000 0.094 0.000 0.830 193 A HN 0.283 nan 8.150 nan 0.000 0.443 194 S N 0.059 115.812 115.700 0.089 0.000 2.368 194 S HA -0.066 4.403 4.470 -0.002 0.000 0.225 194 S C 2.305 176.886 174.600 -0.031 0.000 1.030 194 S CA 1.249 59.471 58.200 0.036 0.000 0.999 194 S CB -0.448 62.776 63.200 0.039 0.000 0.844 194 S HN 0.771 nan 8.310 nan 0.000 0.459 195 A N 1.462 124.269 122.820 -0.022 0.000 1.902 195 A HA 0.068 4.386 4.320 -0.002 0.000 0.217 195 A C 2.351 179.732 177.584 -0.339 0.000 1.181 195 A CA 1.737 53.630 52.037 -0.240 0.000 0.623 195 A CB -1.451 17.510 19.000 -0.066 0.000 0.818 195 A HN 0.520 nan 8.150 nan 0.000 0.443 196 G N -0.341 108.470 108.800 0.018 0.000 2.442 196 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.219 196 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.219 196 G C 1.686 176.574 174.900 -0.020 0.000 1.141 196 G CA 1.159 46.276 45.100 0.027 0.000 0.763 196 G HN 0.582 nan 8.290 nan 0.000 0.554 197 K N -0.238 120.157 120.400 -0.009 0.000 2.025 197 K HA 0.106 4.425 4.320 -0.002 0.000 0.207 197 K C 2.536 179.100 176.600 -0.061 0.000 1.049 197 K CA 0.676 56.955 56.287 -0.012 0.000 0.933 197 K CB -0.282 32.219 32.500 0.002 0.000 0.714 197 K HN 0.261 nan 8.250 nan 0.000 0.438 198 L N -0.121 121.018 121.223 -0.140 0.000 2.017 198 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 198 L C 2.359 179.148 176.870 -0.136 0.000 1.073 198 L CA 1.533 56.273 54.840 -0.167 0.000 0.745 198 L CB -0.659 41.246 42.059 -0.257 0.000 0.894 198 L HN 0.218 nan 8.230 nan 0.000 0.432 199 Y N -0.262 119.929 120.300 -0.182 0.000 2.081 199 Y HA -0.336 4.213 4.550 -0.002 0.000 0.280 199 Y C 2.935 178.744 175.900 -0.152 0.000 1.163 199 Y CA 1.019 58.983 58.100 -0.227 0.000 1.135 199 Y CB -0.125 38.060 38.460 -0.459 0.000 0.970 199 Y HN 0.171 nan 8.280 nan 0.000 0.498 200 E N 0.401 120.625 120.200 0.040 0.000 2.085 200 E HA -0.233 4.116 4.350 -0.002 0.000 0.194 200 E C 2.269 178.877 176.600 0.013 0.000 0.994 200 E CA 1.139 57.553 56.400 0.024 0.000 0.801 200 E CB -0.256 29.463 29.700 0.031 0.000 0.743 200 E HN 0.452 nan 8.360 nan 0.000 0.453 201 A N -0.616 122.205 122.820 0.001 0.000 2.067 201 A HA 0.021 4.340 4.320 -0.002 0.000 0.219 201 A C 1.806 179.387 177.584 -0.005 0.000 1.158 201 A CA 1.895 53.929 52.037 -0.005 0.000 0.661 201 A CB -0.149 18.841 19.000 -0.017 0.000 0.801 201 A HN 0.413 nan 8.150 nan 0.000 0.452 202 G N -2.933 105.869 108.800 0.004 0.000 2.318 202 G HA2 0.241 4.200 3.960 -0.002 0.000 0.172 202 G HA3 0.241 4.200 3.960 -0.002 0.000 0.172 202 G C 0.386 175.291 174.900 0.008 0.000 1.002 202 G CA 0.015 45.117 45.100 0.003 0.000 0.697 202 G HN 1.457 nan 8.290 nan 0.000 0.483 203 A N 0.749 123.575 122.820 0.009 0.000 2.566 203 A HA 0.635 4.954 4.320 -0.002 0.000 0.245 203 A C 1.715 179.344 177.584 0.075 0.000 1.056 203 A CA 1.369 53.409 52.037 0.005 0.000 0.757 203 A CB 0.490 19.455 19.000 -0.058 0.000 0.979 203 A HN 1.744 nan 8.150 nan 0.000 0.508 204 A N 2.309 125.143 122.820 0.024 0.000 2.067 204 A HA 0.480 4.799 4.320 -0.002 0.000 0.217 204 A C 1.192 178.830 177.584 0.091 0.000 1.156 204 A CA 1.747 53.799 52.037 0.025 0.000 0.683 204 A CB -0.300 18.677 19.000 -0.039 0.000 0.808 204 A HN 2.309 nan 8.150 nan 0.000 0.455 205 A N -1.872 121.002 122.820 0.091 0.000 2.536 205 A HA 0.594 4.913 4.320 -0.002 0.000 0.293 205 A C -1.001 176.599 177.584 0.026 0.000 1.119 205 A CA 0.112 52.236 52.037 0.145 0.000 0.654 205 A CB 0.412 19.437 19.000 0.042 0.000 1.291 205 A HN 1.337 nan 8.150 nan 0.000 0.439 206 V N -1.498 118.430 119.914 0.024 0.000 2.789 206 V HA 0.795 4.914 4.120 -0.002 0.000 0.311 206 V C -1.413 174.699 176.094 0.030 0.000 1.073 206 V CA -0.631 61.638 62.300 -0.051 0.000 0.921 206 V CB 1.978 33.702 31.823 -0.164 0.000 1.009 206 V HN 0.821 nan 8.190 nan 0.000 0.426 207 D N 3.950 124.374 120.400 0.040 0.000 2.441 207 D HA 0.415 5.054 4.640 -0.002 0.000 0.231 207 D C -0.405 175.944 176.300 0.080 0.000 1.073 207 D CA -0.452 53.605 54.000 0.096 0.000 0.850 207 D CB 1.178 42.059 40.800 0.134 0.000 1.062 207 D HN 0.486 nan 8.370 nan 0.000 0.524 208 I N 3.044 123.660 120.570 0.077 0.000 2.396 208 I HA 0.275 4.444 4.170 -0.002 0.000 0.289 208 I C 1.574 177.714 176.117 0.040 0.000 1.056 208 I CA -0.236 61.096 61.300 0.052 0.000 1.365 208 I CB 0.804 38.834 38.000 0.048 0.000 1.407 208 I HN 0.576 nan 8.210 nan 0.000 0.509 209 G N 4.836 113.647 108.800 0.017 0.000 3.596 209 G HA2 0.325 4.283 3.960 -0.002 0.000 0.274 209 G HA3 0.325 4.283 3.960 -0.002 0.000 0.274 209 G C 0.647 175.512 174.900 -0.059 0.000 1.007 209 G CA -0.059 45.032 45.100 -0.014 0.000 0.825 209 G HN 0.750 nan 8.290 nan 0.000 0.508 227 Q N -0.401 119.205 119.800 -0.323 0.000 2.126 227 Q HA 0.186 4.525 4.340 -0.002 0.000 0.233 227 Q C 0.969 176.603 176.000 -0.611 0.000 0.788 227 Q CA -0.062 55.311 55.803 -0.718 0.000 0.968 227 Q CB 0.669 29.183 28.738 -0.373 0.000 1.163 227 Q HN 0.108 nan 8.270 nan 0.000 0.471 228 I N 1.145 121.585 120.570 -0.217 0.000 2.399 228 I HA -0.301 3.868 4.170 -0.002 0.000 0.254 228 I C 2.328 178.396 176.117 -0.081 0.000 1.146 228 I CA 1.759 63.067 61.300 0.012 0.000 1.412 228 I CB -0.639 37.392 38.000 0.051 0.000 1.076 228 I HN 0.158 nan 8.210 nan 0.000 0.432 229 S N 0.538 116.081 115.700 -0.261 0.000 2.400 229 S HA -0.203 4.266 4.470 -0.002 0.000 0.232 229 S C 2.071 176.590 174.600 -0.136 0.000 1.025 229 S CA 1.026 59.122 58.200 -0.173 0.000 0.993 229 S CB -1.436 61.647 63.200 -0.195 0.000 0.808 229 S HN 0.524 nan 8.310 nan 0.000 0.478 230 F N 0.851 120.535 119.950 -0.443 0.000 2.236 230 F HA -0.038 4.487 4.527 -0.003 0.000 0.302 230 F C 1.070 176.451 175.800 -0.699 0.000 1.073 230 F CA 0.649 58.214 58.000 -0.724 0.000 1.336 230 F CB -0.385 37.855 39.000 -1.266 0.000 1.040 230 F HN 0.244 nan 8.300 nan 0.000 0.507 231 F N -1.272 118.779 119.950 0.168 0.000 2.708 231 F HA 0.214 4.739 4.527 -0.002 0.000 0.300 231 F C 1.065 177.039 175.800 0.291 0.000 1.118 231 F CA -0.612 57.492 58.000 0.173 0.000 1.307 231 F CB -0.700 38.211 39.000 -0.148 0.000 0.986 231 F HN -0.220 nan 8.300 nan 0.000 0.522 232 N N 0.579 119.462 118.700 0.306 0.000 2.069 232 N HA -0.131 4.608 4.740 -0.002 0.000 0.191 232 N C 0.888 176.552 175.510 0.257 0.000 1.031 232 N CA 1.360 54.553 53.050 0.239 0.000 0.852 232 N CB -0.241 38.330 38.487 0.141 0.000 1.018 232 N HN 0.005 nan 8.380 nan 0.000 0.423 233 S N -0.310 115.547 115.700 0.261 0.000 2.383 233 S HA 0.146 4.615 4.470 -0.002 0.000 0.227 233 S C -0.918 173.836 174.600 0.257 0.000 1.261 233 S CA -0.644 57.681 58.200 0.208 0.000 1.262 233 S CB 0.312 63.588 63.200 0.127 0.000 0.992 233 S HN 0.305 nan 8.310 nan 0.000 0.491 234 W N 1.637 123.053 121.300 0.194 0.000 2.551 234 W HA 0.606 5.264 4.660 -0.003 0.000 0.330 234 W C 0.342 176.999 176.519 0.230 0.000 1.063 234 W CA 0.335 57.790 57.345 0.183 0.000 1.222 234 W CB 1.422 30.999 29.460 0.194 0.000 1.349 234 W HN 0.562 nan 8.180 nan 0.000 0.536 235 G N 3.305 112.104 108.800 -0.001 0.000 2.434 235 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.671 235 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.671 235 G C -2.006 172.787 174.900 -0.179 0.000 1.280 235 G CA -0.927 44.256 45.100 0.139 0.000 0.975 235 G HN 0.559 nan 8.290 nan 0.000 0.510 236 I N 1.094 121.556 120.570 -0.180 0.000 2.498 236 I HA 0.479 4.648 4.170 -0.002 0.000 0.290 236 I C 0.970 176.913 176.117 -0.289 0.000 1.032 236 I CA -0.659 60.360 61.300 -0.468 0.000 1.073 236 I CB 2.139 39.945 38.000 -0.324 0.000 1.251 236 I HN 0.875 nan 8.210 nan 0.000 0.426 237 S N 2.711 118.193 115.700 -0.362 0.000 2.585 237 S HA 0.119 4.588 4.470 -0.002 0.000 0.273 237 S C 1.032 175.544 174.600 -0.147 0.000 1.339 237 S CA -0.363 57.712 58.200 -0.208 0.000 1.028 237 S CB 1.273 64.355 63.200 -0.197 0.000 0.906 237 S HN 0.689 nan 8.310 nan 0.000 0.528 238 T N 2.516 117.013 114.554 -0.094 0.000 2.665 238 T HA -0.169 4.180 4.350 -0.002 0.000 0.268 238 T C 2.180 176.846 174.700 -0.057 0.000 1.035 238 T CA 1.967 64.033 62.100 -0.058 0.000 1.151 238 T CB -1.039 67.801 68.868 -0.045 0.000 0.862 238 T HN 0.856 nan 8.240 nan 0.000 0.438 239 A N 1.475 124.248 122.820 -0.078 0.000 1.865 239 A HA 0.035 4.353 4.320 -0.002 0.000 0.217 239 A C 2.675 180.217 177.584 -0.070 0.000 1.191 239 A CA 2.230 54.217 52.037 -0.082 0.000 0.623 239 A CB -1.313 17.627 19.000 -0.099 0.000 0.826 239 A HN 0.540 nan 8.150 nan 0.000 0.444 240 A N -0.611 122.149 122.820 -0.100 0.000 1.908 240 A HA -0.097 4.222 4.320 -0.002 0.000 0.218 240 A C 2.452 180.045 177.584 0.016 0.000 1.181 240 A CA 2.228 54.226 52.037 -0.065 0.000 0.627 240 A CB -1.005 17.803 19.000 -0.319 0.000 0.818 240 A HN 0.493 nan 8.150 nan 0.000 0.445 241 S N 0.120 115.804 115.700 -0.026 0.000 2.359 241 S HA -0.184 4.285 4.470 -0.002 0.000 0.223 241 S C 1.855 176.511 174.600 0.093 0.000 1.039 241 S CA 1.722 59.950 58.200 0.046 0.000 1.042 241 S CB -0.623 62.589 63.200 0.021 0.000 0.915 241 S HN 0.508 nan 8.310 nan 0.000 0.439 242 L N 1.301 122.566 121.223 0.070 0.000 1.989 242 L HA -0.178 4.161 4.340 -0.002 0.000 0.211 242 L C 2.849 179.804 176.870 0.142 0.000 1.071 242 L CA 1.388 56.290 54.840 0.103 0.000 0.749 242 L CB -0.808 41.294 42.059 0.071 0.000 0.890 242 L HN 0.339 nan 8.230 nan 0.000 0.431 243 A N -0.595 122.293 122.820 0.114 0.000 1.940 243 A HA -0.242 4.076 4.320 -0.002 0.000 0.219 243 A C 2.243 179.948 177.584 0.202 0.000 1.176 243 A CA 1.836 53.987 52.037 0.190 0.000 0.631 243 A CB -0.474 18.581 19.000 0.093 0.000 0.814 243 A HN 0.466 nan 8.150 nan 0.000 0.446 244 E N -0.430 119.877 120.200 0.178 0.000 2.015 244 E HA -0.137 4.212 4.350 -0.002 0.000 0.191 244 E C 1.919 178.615 176.600 0.160 0.000 0.991 244 E CA 1.281 57.783 56.400 0.170 0.000 0.802 244 E CB -0.228 29.600 29.700 0.214 0.000 0.759 244 E HN 0.687 nan 8.360 nan 0.000 0.447 245 I N 0.615 121.308 120.570 0.206 0.000 2.361 245 I HA -0.269 3.900 4.170 -0.002 0.000 0.251 245 I C 2.702 178.994 176.117 0.291 0.000 1.133 245 I CA 0.900 62.382 61.300 0.303 0.000 1.413 245 I CB -0.270 37.921 38.000 0.319 0.000 1.073 245 I HN 0.057 nan 8.210 nan 0.000 0.424 246 R N 1.030 121.661 120.500 0.219 0.000 2.092 246 R HA -0.170 4.169 4.340 -0.002 0.000 0.231 246 R C 2.583 178.935 176.300 0.087 0.000 1.119 246 R CA 1.731 57.939 56.100 0.180 0.000 0.970 246 R CB -0.128 30.290 30.300 0.196 0.000 0.864 246 R HN 0.465 nan 8.270 nan 0.000 0.440 247 S N 0.111 115.846 115.700 0.057 0.000 2.382 247 S HA -0.105 4.364 4.470 -0.002 0.000 0.228 247 S C 1.532 176.053 174.600 -0.131 0.000 1.027 247 S CA 1.024 59.208 58.200 -0.026 0.000 0.991 247 S CB -0.032 63.162 63.200 -0.009 0.000 0.823 247 S HN 0.340 nan 8.310 nan 0.000 0.469 248 E N 0.322 120.369 120.200 -0.254 0.000 2.250 248 E HA 0.203 4.552 4.350 -0.002 0.000 0.192 248 E C -0.484 175.584 176.600 -0.886 0.000 0.986 248 E CA 0.401 56.415 56.400 -0.643 0.000 0.849 248 E CB 0.101 29.200 29.700 -1.002 0.000 0.797 248 E HN 0.737 nan 8.360 nan 0.000 0.482 249 F N 0.186 120.169 119.950 0.054 0.000 2.769 249 F HA 0.296 4.822 4.527 -0.002 0.000 0.358 249 F C -1.912 173.882 175.800 -0.010 0.000 1.285 249 F CA -1.934 56.069 58.000 0.006 0.000 1.199 249 F CB 1.597 40.596 39.000 -0.002 0.000 1.558 249 F HN -0.154 nan 8.300 nan 0.000 0.583 250 P HA -0.217 nan 4.420 nan 0.000 0.216 250 P C 1.321 178.649 177.300 0.047 0.000 1.153 250 P CA 1.555 64.683 63.100 0.048 0.000 0.858 250 P CB 0.335 32.039 31.700 0.007 0.000 0.789 251 A N -1.733 121.105 122.820 0.029 0.000 2.415 251 A HA 0.251 4.570 4.320 -0.002 0.000 0.248 251 A C 0.763 178.320 177.584 -0.045 0.000 1.299 251 A CA 0.169 52.206 52.037 -0.001 0.000 0.899 251 A CB -0.458 18.536 19.000 -0.011 0.000 0.997 251 A HN 0.050 nan 8.150 nan 0.000 0.506 252 S N 0.607 116.270 115.700 -0.062 0.000 2.508 252 S HA 0.367 4.836 4.470 -0.002 0.000 0.284 252 S C 0.254 174.827 174.600 -0.044 0.000 1.192 252 S CA -0.253 57.814 58.200 -0.222 0.000 1.070 252 S CB 0.997 63.802 63.200 -0.658 0.000 1.004 252 S HN 0.410 nan 8.310 nan 0.000 0.493 253 T N 5.009 119.547 114.554 -0.026 0.000 2.817 253 T HA 0.205 4.553 4.350 -0.002 0.000 0.295 253 T C -0.006 174.797 174.700 0.171 0.000 0.958 253 T CA 0.518 62.662 62.100 0.074 0.000 1.157 253 T CB -0.206 68.691 68.868 0.048 0.000 0.898 253 T HN 0.419 nan 8.240 nan 0.000 0.536 254 M N 3.790 123.485 119.600 0.158 0.000 2.528 254 M HA 0.577 5.056 4.480 -0.002 0.000 0.321 254 M C -0.674 175.714 176.300 0.148 0.000 1.153 254 M CA -0.757 54.646 55.300 0.171 0.000 0.951 254 M CB 2.089 34.796 32.600 0.178 0.000 1.705 254 M HN 0.423 nan 8.290 nan 0.000 0.451 255 I N 1.171 121.830 120.570 0.148 0.000 2.689 255 I HA 0.741 4.910 4.170 -0.002 0.000 0.299 255 I C -0.688 175.528 176.117 0.166 0.000 1.059 255 I CA -0.786 60.626 61.300 0.187 0.000 1.055 255 I CB 2.333 40.471 38.000 0.229 0.000 1.243 255 I HN 0.742 nan 8.210 nan 0.000 0.425 256 A N 3.717 126.635 122.820 0.163 0.000 2.356 256 A HA 0.890 5.209 4.320 -0.002 0.000 0.310 256 A C -0.692 176.940 177.584 0.081 0.000 1.075 256 A CA -0.420 51.678 52.037 0.101 0.000 0.746 256 A CB 1.410 20.450 19.000 0.067 0.000 1.221 256 A HN 0.698 nan 8.150 nan 0.000 0.443 257 S N 0.506 116.237 115.700 0.052 0.000 2.579 257 S HA 0.884 5.353 4.470 -0.002 0.000 0.272 257 S C -0.098 174.488 174.600 -0.023 0.000 1.141 257 S CA -0.312 57.887 58.200 -0.003 0.000 0.843 257 S CB 1.192 64.413 63.200 0.035 0.000 1.122 257 S HN 2.647 nan 8.310 nan 0.000 0.468 258 G N -0.379 108.387 108.800 -0.056 0.000 3.399 258 G HA2 0.414 4.373 3.960 -0.002 0.000 0.685 258 G HA3 0.414 4.373 3.960 -0.002 0.000 0.685 258 G C 0.937 175.796 174.900 -0.068 0.000 0.952 258 G CA 0.283 45.347 45.100 -0.060 0.000 0.793 258 G HN 2.545 nan 8.290 nan 0.000 0.492 259 G N 0.408 109.162 108.800 -0.077 0.000 2.213 259 G HA2 -0.144 3.814 3.960 -0.002 0.000 0.236 259 G HA3 -0.144 3.814 3.960 -0.002 0.000 0.236 259 G C 0.687 175.535 174.900 -0.086 0.000 0.991 259 G CA 0.340 45.394 45.100 -0.077 0.000 0.629 259 G HN 1.679 nan 8.290 nan 0.000 0.517 260 L N 1.658 122.823 121.223 -0.097 0.000 2.536 260 L HA 0.227 4.566 4.340 -0.002 0.000 0.282 260 L C 1.842 178.617 176.870 -0.159 0.000 1.147 260 L CA -0.151 54.624 54.840 -0.109 0.000 0.936 260 L CB 0.399 42.396 42.059 -0.104 0.000 1.279 260 L HN 0.310 nan 8.230 nan 0.000 0.461 261 Q N 1.420 121.134 119.800 -0.144 0.000 2.119 261 Q HA -0.127 4.212 4.340 -0.002 0.000 0.201 261 Q C 0.040 175.884 176.000 -0.261 0.000 0.972 261 Q CA 1.378 57.072 55.803 -0.182 0.000 0.847 261 Q CB 0.192 28.858 28.738 -0.120 0.000 0.903 261 Q HN 0.853 nan 8.270 nan 0.000 0.433 262 D N -2.856 117.428 120.400 -0.193 0.000 2.958 262 D HA 0.388 5.027 4.640 -0.002 0.000 0.306 262 D C 0.081 176.309 176.300 -0.120 0.000 1.226 262 D CA -0.139 53.745 54.000 -0.192 0.000 1.032 262 D CB -0.167 40.557 40.800 -0.127 0.000 1.400 262 D HN -0.120 nan 8.370 nan 0.000 0.587 263 A N -0.645 122.129 122.820 -0.076 0.000 1.968 263 A HA 0.006 4.325 4.320 -0.002 0.000 0.217 263 A C 1.951 179.541 177.584 0.010 0.000 1.169 263 A CA 1.270 53.290 52.037 -0.027 0.000 0.638 263 A CB -0.869 18.123 19.000 -0.013 0.000 0.812 263 A HN 0.454 nan 8.150 nan 0.000 0.446 264 L N 0.001 121.235 121.223 0.018 0.000 2.131 264 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 264 L C 1.543 178.470 176.870 0.094 0.000 1.092 264 L CA 2.200 57.087 54.840 0.079 0.000 0.759 264 L CB -0.615 41.489 42.059 0.075 0.000 0.903 264 L HN 0.296 nan 8.230 nan 0.000 0.435 265 D N -0.835 119.580 120.400 0.025 0.000 2.084 265 D HA -0.156 4.482 4.640 -0.002 0.000 0.194 265 D C 2.348 178.665 176.300 0.028 0.000 0.990 265 D CA 1.705 55.708 54.000 0.005 0.000 0.826 265 D CB -0.299 40.476 40.800 -0.042 0.000 0.971 265 D HN 0.225 nan 8.370 nan 0.000 0.453 266 V N 1.551 121.477 119.914 0.021 0.000 2.282 266 V HA -0.301 3.818 4.120 -0.002 0.000 0.249 266 V C 2.536 178.686 176.094 0.093 0.000 1.057 266 V CA 2.054 64.378 62.300 0.041 0.000 1.032 266 V CB -0.909 30.931 31.823 0.029 0.000 0.645 266 V HN 0.204 nan 8.190 nan 0.000 0.447 267 A N -0.287 122.610 122.820 0.128 0.000 1.902 267 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 267 A C 2.291 180.097 177.584 0.369 0.000 1.181 267 A CA 2.067 54.238 52.037 0.223 0.000 0.623 267 A CB -0.442 18.674 19.000 0.193 0.000 0.818 267 A HN 0.583 nan 8.150 nan 0.000 0.443 268 K N -0.285 120.273 120.400 0.264 0.000 2.057 268 K HA -0.043 4.276 4.320 -0.002 0.000 0.207 268 K C 2.357 178.970 176.600 0.022 0.000 1.049 268 K CA 1.092 57.403 56.287 0.039 0.000 0.931 268 K CB -0.370 32.068 32.500 -0.104 0.000 0.714 268 K HN 0.429 nan 8.250 nan 0.000 0.440 269 A N 1.835 124.681 122.820 0.043 0.000 1.883 269 A HA -0.164 4.155 4.320 -0.002 0.000 0.217 269 A C 2.164 179.799 177.584 0.085 0.000 1.186 269 A CA 1.404 53.466 52.037 0.042 0.000 0.624 269 A CB -0.683 18.342 19.000 0.042 0.000 0.822 269 A HN 0.188 nan 8.150 nan 0.000 0.444 270 I N -0.292 120.348 120.570 0.117 0.000 2.361 270 I HA -0.265 3.904 4.170 -0.002 0.000 0.251 270 I C 2.827 179.040 176.117 0.160 0.000 1.133 270 I CA 0.947 62.328 61.300 0.135 0.000 1.413 270 I CB -0.239 37.840 38.000 0.132 0.000 1.073 270 I HN 0.372 nan 8.210 nan 0.000 0.424 271 A N 0.500 123.438 122.820 0.197 0.000 2.014 271 A HA -0.043 4.276 4.320 -0.002 0.000 0.218 271 A C 2.175 179.870 177.584 0.185 0.000 1.163 271 A CA 0.994 53.171 52.037 0.233 0.000 0.652 271 A CB -0.532 18.665 19.000 0.328 0.000 0.808 271 A HN 0.405 nan 8.150 nan 0.000 0.449 272 L N -1.757 119.527 121.223 0.102 0.000 2.554 272 L HA 0.168 4.507 4.340 -0.002 0.000 0.226 272 L C 1.711 178.702 176.870 0.203 0.000 1.137 272 L CA 0.726 55.625 54.840 0.098 0.000 0.863 272 L CB 0.108 42.140 42.059 -0.045 0.000 0.985 272 L HN 0.590 nan 8.230 nan 0.000 0.451 273 G N -1.079 107.825 108.800 0.174 0.000 2.485 273 G HA2 -0.132 3.826 3.960 -0.002 0.000 0.181 273 G HA3 -0.132 3.826 3.960 -0.002 0.000 0.181 273 G C 0.371 175.355 174.900 0.140 0.000 0.999 273 G CA -0.214 44.985 45.100 0.165 0.000 0.721 273 G HN 0.317 nan 8.290 nan 0.000 0.486 274 A N 0.819 123.718 122.820 0.131 0.000 2.511 274 A HA 0.646 4.964 4.320 -0.002 0.000 0.242 274 A C 1.404 179.065 177.584 0.129 0.000 1.069 274 A CA 1.306 53.421 52.037 0.130 0.000 0.763 274 A CB 0.509 19.583 19.000 0.122 0.000 1.001 274 A HN 0.805 nan 8.150 nan 0.000 0.498 275 S N -0.043 115.736 115.700 0.130 0.000 2.503 275 S HA 0.146 4.615 4.470 -0.002 0.000 0.217 275 S C 0.292 174.978 174.600 0.144 0.000 0.999 275 S CA 0.458 58.730 58.200 0.120 0.000 0.914 275 S CB -0.300 62.961 63.200 0.101 0.000 0.782 275 S HN 0.853 nan 8.310 nan 0.000 0.520 276 C N 1.510 120.918 119.300 0.180 0.000 3.239 276 C HA 0.650 5.109 4.460 -0.002 0.000 0.329 276 C C -0.772 174.384 174.990 0.276 0.000 1.252 276 C CA -0.554 58.613 59.018 0.248 0.000 1.323 276 C CB 1.152 29.083 27.740 0.317 0.000 1.663 276 C HN 0.453 nan 8.230 nan 0.000 0.487 277 T N 1.257 115.955 114.554 0.241 0.000 2.907 277 T HA 0.859 5.208 4.350 -0.002 0.000 0.292 277 T C -0.215 174.386 174.700 -0.165 0.000 1.043 277 T CA -0.206 61.959 62.100 0.108 0.000 1.003 277 T CB 1.815 70.706 68.868 0.038 0.000 1.084 277 T HN 1.419 nan 8.240 nan 0.000 0.483 278 G N 1.184 109.731 108.800 -0.421 0.000 2.482 278 G HA2 0.676 4.635 3.960 -0.002 0.000 0.317 278 G HA3 0.676 4.635 3.960 -0.002 0.000 0.317 278 G C -1.159 173.475 174.900 -0.443 0.000 1.241 278 G CA -1.047 43.395 45.100 -1.097 0.000 0.967 278 G HN 0.792 nan 8.290 nan 0.000 0.482 279 M N 0.894 120.319 119.600 -0.291 0.000 2.446 279 M HA 0.563 5.041 4.480 -0.002 0.000 0.294 279 M C 0.386 176.721 176.300 0.058 0.000 1.158 279 M CA -0.764 54.472 55.300 -0.107 0.000 0.899 279 M CB 2.613 35.096 32.600 -0.196 0.000 1.687 279 M HN 0.671 nan 8.290 nan 0.000 0.455 280 A N 1.688 124.514 122.820 0.011 0.000 1.962 280 A HA 0.578 4.897 4.320 -0.002 0.000 0.202 280 A C 1.599 179.211 177.584 0.047 0.000 2.303 280 A CA 0.742 52.827 52.037 0.079 0.000 1.341 280 A CB -1.312 17.714 19.000 0.044 0.000 1.044 280 A HN 0.940 nan 8.150 nan 0.000 0.583 281 G N -0.213 108.589 108.800 0.002 0.000 2.703 281 G HA2 -0.446 3.513 3.960 -0.002 0.000 0.222 281 G HA3 -0.446 3.513 3.960 -0.002 0.000 0.222 281 G C 1.430 176.311 174.900 -0.032 0.000 1.183 281 G CA 2.349 47.443 45.100 -0.010 0.000 0.775 281 G HN 0.822 nan 8.290 nan 0.000 0.615 282 H N 0.272 119.224 119.070 -0.196 0.000 2.321 282 H HA -0.127 4.428 4.556 -0.002 0.000 0.295 282 H C 2.260 177.453 175.328 -0.226 0.000 1.102 282 H CA 2.229 58.102 56.048 -0.292 0.000 1.266 282 H CB -0.406 29.038 29.762 -0.529 0.000 1.363 282 H HN 0.380 nan 8.280 nan 0.000 0.492 283 F N -0.804 119.080 119.950 -0.110 0.000 2.234 283 F HA -0.005 4.521 4.527 -0.000 0.000 0.296 283 F C 2.355 178.085 175.800 -0.116 0.000 1.089 283 F CA 0.666 58.578 58.000 -0.146 0.000 1.343 283 F CB -0.889 38.076 39.000 -0.058 0.000 1.040 283 F HN 0.213 nan 8.300 nan 0.000 0.498 284 L N 0.626 121.911 121.223 0.102 0.000 2.012 284 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 284 L C 2.110 178.980 176.870 0.001 0.000 1.073 284 L CA 1.976 56.842 54.840 0.043 0.000 0.748 284 L CB -0.703 41.374 42.059 0.030 0.000 0.891 284 L HN -0.124 nan 8.230 nan 0.000 0.431 285 K N -0.025 120.356 120.400 -0.031 0.000 2.062 285 K HA 0.100 4.419 4.320 -0.002 0.000 0.205 285 K C 2.134 178.701 176.600 -0.056 0.000 1.051 285 K CA 1.327 57.587 56.287 -0.045 0.000 0.941 285 K CB -0.854 31.613 32.500 -0.056 0.000 0.719 285 K HN 0.436 nan 8.250 nan 0.000 0.440 286 A N 0.709 123.475 122.820 -0.090 0.000 1.972 286 A HA -0.137 4.182 4.320 -0.002 0.000 0.219 286 A C 2.044 179.608 177.584 -0.032 0.000 1.169 286 A CA 1.275 53.266 52.037 -0.078 0.000 0.635 286 A CB -0.542 18.392 19.000 -0.109 0.000 0.810 286 A HN 0.243 nan 8.150 nan 0.000 0.446 287 L N 0.483 121.696 121.223 -0.016 0.000 1.988 287 L HA -0.120 4.219 4.340 -0.002 0.000 0.207 287 L C 2.703 179.564 176.870 -0.016 0.000 1.071 287 L CA 3.066 57.898 54.840 -0.014 0.000 0.744 287 L CB -1.255 40.799 42.059 -0.009 0.000 0.893 287 L HN 0.516 nan 8.230 nan 0.000 0.433 288 T N -4.034 110.511 114.554 -0.015 0.000 3.025 288 T HA -0.127 4.222 4.350 -0.002 0.000 0.270 288 T C 1.403 176.094 174.700 -0.014 0.000 1.126 288 T CA 1.371 63.463 62.100 -0.013 0.000 1.105 288 T CB -0.545 68.317 68.868 -0.011 0.000 0.884 288 T HN 0.411 nan 8.240 nan 0.000 0.522 289 D N 1.046 121.435 120.400 -0.019 0.000 2.338 289 D HA 0.132 4.770 4.640 -0.002 0.000 0.224 289 D C 1.452 177.743 176.300 -0.015 0.000 0.967 289 D CA 0.807 54.797 54.000 -0.017 0.000 0.896 289 D CB 0.291 41.077 40.800 -0.023 0.000 1.028 289 D HN 0.491 nan 8.370 nan 0.000 0.493 290 S N -0.274 115.416 115.700 -0.016 0.000 2.900 290 S HA 0.481 4.950 4.470 -0.002 0.000 0.253 290 S C 0.862 175.454 174.600 -0.013 0.000 1.029 290 S CA -0.024 58.168 58.200 -0.013 0.000 1.096 290 S CB 1.771 64.964 63.200 -0.012 0.000 1.067 290 S HN 0.420 nan 8.310 nan 0.000 0.610 291 G N 2.814 111.605 108.800 -0.015 0.000 2.641 291 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.254 291 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.254 291 G C 0.427 175.314 174.900 -0.022 0.000 1.315 291 G CA 0.395 45.485 45.100 -0.017 0.000 0.907 291 G HN 0.344 nan 8.290 nan 0.000 0.572 292 E N 0.226 120.410 120.200 -0.026 0.000 2.049 292 E HA -0.184 4.165 4.350 -0.002 0.000 0.198 292 E C 2.402 178.985 176.600 -0.028 0.000 1.007 292 E CA 1.995 58.374 56.400 -0.034 0.000 0.809 292 E CB -0.181 29.497 29.700 -0.036 0.000 0.749 292 E HN 0.658 nan 8.360 nan 0.000 0.450 293 E N 0.097 120.284 120.200 -0.021 0.000 2.086 293 E HA -0.208 4.141 4.350 -0.002 0.000 0.200 293 E C 2.081 178.674 176.600 -0.011 0.000 1.012 293 E CA 1.415 57.806 56.400 -0.015 0.000 0.812 293 E CB -0.611 29.082 29.700 -0.011 0.000 0.743 293 E HN 0.384 nan 8.360 nan 0.000 0.453 294 G N 0.847 109.641 108.800 -0.011 0.000 2.453 294 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.215 294 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.215 294 G C 1.517 176.417 174.900 -0.001 0.000 1.201 294 G CA 0.810 45.906 45.100 -0.006 0.000 0.784 294 G HN 0.203 nan 8.290 nan 0.000 0.545 295 L N 0.611 121.830 121.223 -0.006 0.000 1.997 295 L HA -0.084 4.255 4.340 -0.002 0.000 0.216 295 L C 2.649 179.515 176.870 -0.007 0.000 1.074 295 L CA 1.671 56.512 54.840 0.003 0.000 0.763 295 L CB -0.638 41.404 42.059 -0.029 0.000 0.890 295 L HN 0.243 nan 8.230 nan 0.000 0.434 296 L N -0.799 120.406 121.223 -0.030 0.000 2.013 296 L HA -0.302 4.036 4.340 -0.002 0.000 0.212 296 L C 2.588 179.458 176.870 0.000 0.000 1.073 296 L CA 2.005 56.825 54.840 -0.034 0.000 0.753 296 L CB -0.346 41.694 42.059 -0.032 0.000 0.890 296 L HN 0.480 nan 8.230 nan 0.000 0.432 297 E N -0.535 119.672 120.200 0.013 0.000 2.038 297 E HA -0.316 4.033 4.350 -0.002 0.000 0.195 297 E C 1.962 178.599 176.600 0.061 0.000 1.000 297 E CA 1.516 57.933 56.400 0.028 0.000 0.803 297 E CB -0.103 29.610 29.700 0.021 0.000 0.750 297 E HN 0.370 nan 8.360 nan 0.000 0.448 298 E N 1.172 121.421 120.200 0.083 0.000 2.130 298 E HA -0.184 4.165 4.350 -0.002 0.000 0.196 298 E C 1.816 178.570 176.600 0.256 0.000 0.998 298 E CA 1.059 57.551 56.400 0.153 0.000 0.806 298 E CB -0.235 29.541 29.700 0.127 0.000 0.738 298 E HN 0.282 nan 8.360 nan 0.000 0.459 299 I N -0.040 120.657 120.570 0.213 0.000 2.163 299 I HA -0.300 3.869 4.170 -0.002 0.000 0.240 299 I C 2.548 178.742 176.117 0.128 0.000 1.081 299 I CA 1.434 62.848 61.300 0.190 0.000 1.353 299 I CB -0.360 37.607 38.000 -0.055 0.000 1.054 299 I HN 0.167 nan 8.210 nan 0.000 0.407 300 Q N 0.237 120.079 119.800 0.070 0.000 2.135 300 Q HA -0.247 4.092 4.340 -0.002 0.000 0.204 300 Q C 2.222 178.259 176.000 0.061 0.000 0.981 300 Q CA 1.534 57.367 55.803 0.050 0.000 0.856 300 Q CB -0.206 28.549 28.738 0.029 0.000 0.902 300 Q HN 0.375 nan 8.270 nan 0.000 0.425 301 L N 0.344 121.613 121.223 0.077 0.000 2.017 301 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 301 L C 2.038 178.951 176.870 0.072 0.000 1.073 301 L CA 1.549 56.430 54.840 0.069 0.000 0.745 301 L CB -0.317 41.789 42.059 0.078 0.000 0.894 301 L HN 0.276 nan 8.230 nan 0.000 0.432 302 I N -1.591 119.042 120.570 0.106 0.000 2.546 302 I HA -0.214 3.955 4.170 -0.002 0.000 0.255 302 I C 2.012 178.171 176.117 0.069 0.000 1.163 302 I CA 0.937 62.285 61.300 0.081 0.000 1.457 302 I CB 0.074 38.134 38.000 0.101 0.000 1.092 302 I HN 0.258 nan 8.210 nan 0.000 0.434 303 L N 0.264 121.534 121.223 0.080 0.000 2.156 303 L HA -0.098 4.241 4.340 -0.002 0.000 0.208 303 L C 2.398 179.291 176.870 0.039 0.000 1.095 303 L CA 0.816 55.692 54.840 0.060 0.000 0.770 303 L CB -0.578 41.514 42.059 0.055 0.000 0.914 303 L HN 0.241 nan 8.230 nan 0.000 0.439 304 E N 0.239 120.460 120.200 0.036 0.000 2.158 304 E HA -0.153 4.196 4.350 -0.002 0.000 0.191 304 E C 1.907 178.517 176.600 0.017 0.000 0.982 304 E CA 0.731 57.145 56.400 0.024 0.000 0.823 304 E CB 0.092 29.805 29.700 0.022 0.000 0.766 304 E HN 0.537 nan 8.360 nan 0.000 0.468 305 E N 0.551 120.763 120.200 0.020 0.000 2.268 305 E HA -0.144 4.205 4.350 -0.002 0.000 0.195 305 E C 1.991 178.592 176.600 0.003 0.000 0.995 305 E CA 0.275 56.681 56.400 0.009 0.000 0.836 305 E CB 0.026 29.731 29.700 0.009 0.000 0.763 305 E HN 0.041 nan 8.360 nan 0.000 0.491 306 L N 1.363 122.592 121.223 0.009 0.000 2.095 306 L HA -0.097 4.242 4.340 -0.002 0.000 0.204 306 L C 1.724 178.589 176.870 -0.009 0.000 1.080 306 L CA 1.749 56.591 54.840 0.004 0.000 0.759 306 L CB -0.075 41.997 42.059 0.021 0.000 0.914 306 L HN -0.173 nan 8.230 nan 0.000 0.439 307 K N -0.578 119.821 120.400 -0.001 0.000 2.103 307 K HA -0.193 4.126 4.320 -0.002 0.000 0.207 307 K C 2.063 178.653 176.600 -0.018 0.000 1.048 307 K CA 1.625 57.908 56.287 -0.007 0.000 0.930 307 K CB -0.441 32.060 32.500 0.002 0.000 0.716 307 K HN 0.240 nan 8.250 nan 0.000 0.444 308 L N 1.383 122.597 121.223 -0.014 0.000 2.017 308 L HA -0.145 4.193 4.340 -0.002 0.000 0.208 308 L C 2.033 178.882 176.870 -0.036 0.000 1.073 308 L CA 1.507 56.336 54.840 -0.018 0.000 0.745 308 L CB -0.196 41.858 42.059 -0.009 0.000 0.894 308 L HN 0.136 nan 8.230 nan 0.000 0.432 309 I N -1.361 119.181 120.570 -0.048 0.000 2.226 309 I HA -0.359 3.809 4.170 -0.002 0.000 0.245 309 I C 2.416 178.450 176.117 -0.138 0.000 1.100 309 I CA 1.551 62.796 61.300 -0.090 0.000 1.374 309 I CB -0.283 37.659 38.000 -0.097 0.000 1.057 309 I HN 0.295 nan 8.210 nan 0.000 0.413 310 M N -0.249 119.285 119.600 -0.111 0.000 2.159 310 M HA -0.175 4.304 4.480 -0.002 0.000 0.263 310 M C 2.296 178.544 176.300 -0.086 0.000 1.063 310 M CA 1.775 57.009 55.300 -0.111 0.000 1.110 310 M CB -0.641 31.921 32.600 -0.063 0.000 1.374 310 M HN 0.222 nan 8.290 nan 0.000 0.411 311 T N 0.334 114.852 114.554 -0.060 0.000 2.708 311 T HA -0.098 4.251 4.350 -0.002 0.000 0.266 311 T C 1.814 176.483 174.700 -0.051 0.000 1.037 311 T CA 1.341 63.414 62.100 -0.044 0.000 1.146 311 T CB -0.264 68.588 68.868 -0.027 0.000 0.865 311 T HN 0.153 nan 8.240 nan 0.000 0.435 312 V N 1.361 121.243 119.914 -0.054 0.000 2.759 312 V HA -0.008 4.111 4.120 -0.002 0.000 0.256 312 V C 2.112 178.158 176.094 -0.080 0.000 1.080 312 V CA 1.241 63.516 62.300 -0.041 0.000 1.101 312 V CB -0.581 31.234 31.823 -0.013 0.000 0.698 312 V HN 0.463 nan 8.190 nan 0.000 0.477 313 L N -0.052 121.096 121.223 -0.124 0.000 2.567 313 L HA 0.323 4.662 4.340 -0.002 0.000 0.225 313 L C 1.825 178.631 176.870 -0.107 0.000 1.119 313 L CA 0.808 55.556 54.840 -0.154 0.000 0.871 313 L CB -0.296 41.600 42.059 -0.272 0.000 1.036 313 L HN 0.504 nan 8.230 nan 0.000 0.459 314 G N 0.620 109.370 108.800 -0.083 0.000 2.162 314 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.260 314 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.260 314 G C 0.388 175.261 174.900 -0.044 0.000 0.976 314 G CA 0.148 45.214 45.100 -0.058 0.000 0.655 314 G HN 0.475 nan 8.290 nan 0.000 0.533 315 A N 0.188 122.975 122.820 -0.055 0.000 2.376 315 A HA 0.695 5.014 4.320 -0.002 0.000 0.298 315 A C 1.258 178.828 177.584 -0.024 0.000 1.271 315 A CA 0.674 52.690 52.037 -0.036 0.000 0.926 315 A CB 0.207 19.177 19.000 -0.049 0.000 1.141 315 A HN 0.438 nan 8.150 nan 0.000 0.539 316 R N 1.349 121.842 120.500 -0.012 0.000 2.115 316 R HA -0.034 4.305 4.340 -0.002 0.000 0.226 316 R C 0.613 176.913 176.300 0.002 0.000 1.100 316 R CA 1.757 57.853 56.100 -0.006 0.000 0.980 316 R CB 0.109 30.407 30.300 -0.003 0.000 0.875 316 R HN 0.847 nan 8.270 nan 0.000 0.445 317 T N -4.076 110.483 114.554 0.008 0.000 2.838 317 T HA 0.259 4.607 4.350 -0.002 0.000 0.292 317 T C 1.033 175.748 174.700 0.025 0.000 1.113 317 T CA -0.985 61.125 62.100 0.017 0.000 1.008 317 T CB 0.995 69.874 68.868 0.019 0.000 1.259 317 T HN -0.245 nan 8.240 nan 0.000 0.520 318 I N 0.859 121.450 120.570 0.035 0.000 2.286 318 I HA -0.066 4.102 4.170 -0.002 0.000 0.248 318 I C 2.966 179.116 176.117 0.055 0.000 1.115 318 I CA 1.863 63.193 61.300 0.050 0.000 1.392 318 I CB -1.800 36.235 38.000 0.059 0.000 1.065 318 I HN 0.914 nan 8.210 nan 0.000 0.418 319 A N 0.235 123.083 122.820 0.047 0.000 2.019 319 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 319 A C 1.915 179.527 177.584 0.048 0.000 1.164 319 A CA 1.731 53.796 52.037 0.047 0.000 0.644 319 A CB -0.465 18.557 19.000 0.036 0.000 0.805 319 A HN 0.337 nan 8.150 nan 0.000 0.449 320 D N -0.862 119.561 120.400 0.040 0.000 2.194 320 D HA -0.040 4.599 4.640 -0.002 0.000 0.204 320 D C 1.668 177.999 176.300 0.051 0.000 0.964 320 D CA 0.562 54.584 54.000 0.036 0.000 0.846 320 D CB -0.170 40.641 40.800 0.019 0.000 0.962 320 D HN 0.342 nan 8.370 nan 0.000 0.490 321 L N 0.818 122.074 121.223 0.056 0.000 2.291 321 L HA -0.039 4.300 4.340 -0.002 0.000 0.214 321 L C 1.603 178.557 176.870 0.141 0.000 1.120 321 L CA 1.453 56.340 54.840 0.078 0.000 0.799 321 L CB -0.331 41.765 42.059 0.061 0.000 0.925 321 L HN -0.044 nan 8.230 nan 0.000 0.446 322 Q N -0.818 119.054 119.800 0.119 0.000 2.451 322 Q HA -0.056 4.283 4.340 -0.002 0.000 0.206 322 Q C 0.902 176.984 176.000 0.136 0.000 0.947 322 Q CA 0.617 56.502 55.803 0.136 0.000 0.937 322 Q CB 0.185 28.987 28.738 0.107 0.000 1.025 322 Q HN 0.461 nan 8.270 nan 0.000 0.511 323 K N -0.177 120.294 120.400 0.118 0.000 2.469 323 K HA 0.283 4.602 4.320 -0.002 0.000 0.204 323 K C -0.394 176.280 176.600 0.124 0.000 1.047 323 K CA -0.304 56.042 56.287 0.098 0.000 1.072 323 K CB 1.326 33.860 32.500 0.057 0.000 0.863 323 K HN -0.031 nan 8.250 nan 0.000 0.530 324 A N 2.892 125.820 122.820 0.180 0.000 2.491 324 A HA 0.230 4.549 4.320 -0.002 0.000 0.261 324 A C -2.402 175.334 177.584 0.254 0.000 1.101 324 A CA -1.048 51.118 52.037 0.215 0.000 0.772 324 A CB -0.241 18.932 19.000 0.288 0.000 1.043 324 A HN -0.033 nan 8.150 nan 0.000 0.501 325 P HA 0.297 nan 4.420 nan 0.000 0.264 325 P C -0.800 176.626 177.300 0.210 0.000 1.193 325 P CA 0.420 63.626 63.100 0.176 0.000 0.763 325 P CB 0.466 32.238 31.700 0.120 0.000 0.810 326 L N 1.558 122.877 121.223 0.160 0.000 2.491 326 L HA 0.804 5.143 4.340 -0.002 0.000 0.254 326 L C -1.328 175.570 176.870 0.048 0.000 1.048 326 L CA -1.056 53.819 54.840 0.058 0.000 0.855 326 L CB 1.359 43.343 42.059 -0.124 0.000 1.466 326 L HN -0.014 nan 8.230 nan 0.000 0.409 327 V N 1.741 121.647 119.914 -0.012 0.000 2.487 327 V HA 0.544 4.663 4.120 -0.002 0.000 0.298 327 V C -0.180 175.888 176.094 -0.043 0.000 1.028 327 V CA -0.272 62.030 62.300 0.003 0.000 0.860 327 V CB 1.565 33.392 31.823 0.007 0.000 0.991 327 V HN 0.659 nan 8.190 nan 0.000 0.427 328 I N 5.921 126.487 120.570 -0.007 0.000 2.353 328 I HA 0.525 4.694 4.170 -0.002 0.000 0.293 328 I C 0.242 176.387 176.117 0.048 0.000 0.992 328 I CA -0.096 61.202 61.300 -0.003 0.000 1.268 328 I CB 1.128 39.141 38.000 0.022 0.000 1.387 328 I HN 0.747 nan 8.210 nan 0.000 0.478 329 K N 4.091 124.506 120.400 0.025 0.000 2.283 329 K HA 0.858 5.176 4.320 -0.002 0.000 0.257 329 K C 0.334 176.977 176.600 0.072 0.000 1.066 329 K CA -0.381 55.906 56.287 0.000 0.000 0.891 329 K CB 1.367 33.839 32.500 -0.047 0.000 1.438 329 K HN 0.668 nan 8.250 nan 0.000 0.464 330 G N 0.957 109.789 108.800 0.053 0.000 2.566 330 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.280 330 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.280 330 G C 0.662 175.646 174.900 0.139 0.000 1.225 330 G CA 0.651 45.794 45.100 0.071 0.000 0.966 330 G HN 0.795 nan 8.290 nan 0.000 0.560 331 E N -0.556 119.706 120.200 0.104 0.000 2.051 331 E HA -0.112 4.236 4.350 -0.002 0.000 0.192 331 E C 2.839 179.562 176.600 0.203 0.000 0.991 331 E CA 1.792 58.279 56.400 0.146 0.000 0.799 331 E CB -0.420 29.328 29.700 0.080 0.000 0.748 331 E HN 0.542 nan 8.360 nan 0.000 0.449 332 T N 0.657 115.287 114.554 0.127 0.000 2.635 332 T HA -0.245 4.104 4.350 -0.002 0.000 0.267 332 T C 1.753 176.563 174.700 0.183 0.000 1.040 332 T CA 1.612 63.782 62.100 0.117 0.000 1.156 332 T CB -0.516 68.369 68.868 0.029 0.000 0.863 332 T HN 0.335 nan 8.240 nan 0.000 0.430 333 H N 0.191 119.320 119.070 0.099 0.000 2.387 333 H HA -0.163 4.392 4.556 -0.002 0.000 0.299 333 H C 2.398 177.805 175.328 0.132 0.000 1.099 333 H CA 2.196 58.302 56.048 0.096 0.000 1.315 333 H CB -0.249 29.556 29.762 0.071 0.000 1.380 333 H HN 0.508 nan 8.280 nan 0.000 0.513 334 H N 0.133 119.286 119.070 0.138 0.000 2.299 334 H HA -0.153 4.403 4.556 0.000 0.000 0.302 334 H C 2.518 177.871 175.328 0.041 0.000 1.078 334 H CA 2.154 58.251 56.048 0.081 0.000 1.323 334 H CB -0.799 29.040 29.762 0.128 0.000 1.381 334 H HN 0.466 nan 8.280 nan 0.000 0.498 335 W N 1.344 122.622 121.300 -0.037 0.000 2.302 335 W HA -0.271 4.388 4.660 -0.003 0.000 0.320 335 W C 1.699 178.130 176.519 -0.146 0.000 1.241 335 W CA 1.912 59.205 57.345 -0.086 0.000 1.264 335 W CB -0.724 28.726 29.460 -0.018 0.000 1.154 335 W HN 0.325 nan 8.180 nan 0.000 0.483 336 L N 0.327 121.602 121.223 0.087 0.000 2.083 336 L HA -0.241 4.098 4.340 -0.002 0.000 0.209 336 L C 2.498 179.246 176.870 -0.203 0.000 1.083 336 L CA 1.899 56.722 54.840 -0.029 0.000 0.752 336 L CB -1.338 40.743 42.059 0.036 0.000 0.899 336 L HN -0.094 nan 8.230 nan 0.000 0.433 337 T N -1.020 113.349 114.554 -0.308 0.000 2.746 337 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 337 T C 1.807 176.324 174.700 -0.305 0.000 1.039 337 T CA 1.116 63.024 62.100 -0.320 0.000 1.142 337 T CB -0.097 68.541 68.868 -0.383 0.000 0.866 337 T HN 0.262 nan 8.240 nan 0.000 0.444 338 E N 1.053 121.005 120.200 -0.414 0.000 2.106 338 E HA -0.002 4.346 4.350 -0.002 0.000 0.192 338 E C 2.272 178.652 176.600 -0.367 0.000 0.984 338 E CA 0.640 56.801 56.400 -0.399 0.000 0.806 338 E CB -0.131 29.273 29.700 -0.493 0.000 0.750 338 E HN 0.286 nan 8.360 nan 0.000 0.458 339 R N -0.251 119.988 120.500 -0.434 0.000 2.323 339 R HA 0.024 4.363 4.340 -0.002 0.000 0.198 339 R C 1.154 177.327 176.300 -0.211 0.000 0.988 339 R CA 0.710 56.589 56.100 -0.369 0.000 1.041 339 R CB -0.099 29.937 30.300 -0.439 0.000 0.926 339 R HN 0.305 nan 8.270 nan 0.000 0.476 340 G N 0.489 109.177 108.800 -0.186 0.000 2.159 340 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.256 340 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.256 340 G C 0.190 175.035 174.900 -0.092 0.000 0.977 340 G CA 0.226 45.250 45.100 -0.127 0.000 0.652 340 G HN 0.171 nan 8.290 nan 0.000 0.531 341 V N 0.873 120.738 119.914 -0.083 0.000 2.498 341 V HA 0.285 4.404 4.120 -0.002 0.000 0.279 341 V C 0.924 177.008 176.094 -0.016 0.000 1.048 341 V CA -0.234 62.051 62.300 -0.026 0.000 0.967 341 V CB 1.492 33.334 31.823 0.033 0.000 0.988 341 V HN 0.489 nan 8.190 nan 0.000 0.473 342 N N 2.663 121.363 118.700 -0.001 0.000 2.475 342 N HA 0.067 4.806 4.740 -0.002 0.000 0.267 342 N C 1.108 176.673 175.510 0.092 0.000 1.169 342 N CA 0.312 53.368 53.050 0.010 0.000 0.947 342 N CB 0.963 39.438 38.487 -0.019 0.000 1.061 342 N HN 0.861 nan 8.380 nan 0.000 0.466 343 T N -1.107 113.515 114.554 0.113 0.000 3.034 343 T HA -0.055 4.293 4.350 -0.002 0.000 0.248 343 T C 1.917 176.765 174.700 0.247 0.000 1.040 343 T CA 0.611 62.854 62.100 0.239 0.000 1.107 343 T CB -0.292 68.693 68.868 0.195 0.000 0.932 343 T HN 0.501 nan 8.240 nan 0.000 0.474 344 S N 2.849 118.640 115.700 0.151 0.000 2.423 344 S HA -0.140 4.329 4.470 -0.002 0.000 0.231 344 S C 2.298 176.946 174.600 0.080 0.000 1.014 344 S CA 1.190 59.460 58.200 0.116 0.000 0.965 344 S CB -1.062 62.185 63.200 0.078 0.000 0.785 344 S HN 0.716 nan 8.310 nan 0.000 0.495 345 S N 0.769 116.484 115.700 0.025 0.000 2.419 345 S HA -0.155 4.314 4.470 -0.002 0.000 0.235 345 S C 1.553 176.099 174.600 -0.090 0.000 1.019 345 S CA 0.960 59.119 58.200 -0.069 0.000 0.982 345 S CB -1.072 62.031 63.200 -0.162 0.000 0.789 345 S HN 0.608 nan 8.310 nan 0.000 0.490 346 Y N 2.265 122.584 120.300 0.031 0.000 2.439 346 Y HA 0.096 4.645 4.550 -0.001 0.000 0.292 346 Y C 2.791 178.713 175.900 0.037 0.000 1.130 346 Y CA 0.925 59.044 58.100 0.033 0.000 1.254 346 Y CB -0.203 38.272 38.460 0.025 0.000 1.000 346 Y HN 0.326 nan 8.280 nan 0.000 0.554 347 S N -1.315 114.487 115.700 0.169 0.000 2.412 347 S HA -0.048 4.421 4.470 -0.002 0.000 0.223 347 S C 1.958 176.605 174.600 0.079 0.000 1.048 347 S CA 0.838 59.109 58.200 0.118 0.000 0.954 347 S CB -0.401 62.859 63.200 0.100 0.000 0.840 347 S HN 0.164 nan 8.310 nan 0.000 0.503 348 V N 3.796 123.744 119.914 0.057 0.000 3.041 348 V HA -0.014 4.105 4.120 -0.002 0.000 0.260 348 V C 1.490 177.600 176.094 0.027 0.000 1.105 348 V CA 0.606 62.927 62.300 0.036 0.000 1.125 348 V CB -1.142 30.695 31.823 0.024 0.000 0.730 348 V HN 0.465 nan 8.190 nan 0.000 0.479 349 R N 0.000 120.514 120.500 0.024 0.000 2.786 349 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 349 R CA 0.000 56.109 56.100 0.015 0.000 0.921 349 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535