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 2xzn_1_R DATA FIRST_RESID 6 DATA SEQUENCE SLDIQVVKRG ILEGHSDWVT SIVAGFSQKE NEDSPVLISG SRDKTVMIWK DATA SEQUENCE LYEEEQNGYF GIPHKALTGH NHFVSDLALS QENCFAISSS WDKTLRLWDL DATA SEQUENCE RTGTTYKRFV GHQSEVYSVA FSPDNRQILS AGAEREIKLW NILGECKFSS DATA SEQUENCE AEKENHSDWV SCVRYSPIMK SANKVQPFAP YFASVGWDGR LKVWNTNFQI DATA SEQUENCE RYTFKAHESN VNHLSISPNG KYIATGGKDK KLLIWDILNL TYPQREFDAG DATA SEQUENCE STINQIAFNP KLQWVAVGTD QGVKIFNLMT QSKAPVCTIE AEPITKAEGQ DATA SEQUENCE KGKNPQCTSL AWNALGKKLF AGFTDGVIRT FSFETSAN 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.599 174.600 -0.002 0.000 1.055 6 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 6 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 7 L N 2.780 124.005 121.223 0.002 0.000 2.939 7 L HA -0.089 4.251 4.340 -0.000 0.000 0.705 7 L C -1.173 175.700 176.870 0.005 0.000 1.098 7 L CA 0.095 54.941 54.840 0.010 0.000 1.347 7 L CB -1.095 40.973 42.059 0.015 0.000 1.956 7 L HN 0.511 nan 8.230 nan 0.000 0.922 8 D N 1.822 122.224 120.400 0.003 0.000 2.490 8 D HA 0.562 5.202 4.640 -0.000 0.000 0.232 8 D C -0.236 176.065 176.300 0.002 0.000 1.053 8 D CA -0.651 53.343 54.000 -0.010 0.000 0.914 8 D CB 2.372 43.158 40.800 -0.024 0.000 1.431 8 D HN 0.292 nan 8.370 nan 0.000 0.483 9 I N 2.444 123.006 120.570 -0.014 0.000 2.347 9 I HA 0.083 4.253 4.170 -0.000 0.000 0.294 9 I C 0.381 176.483 176.117 -0.025 0.000 1.090 9 I CA 0.112 61.418 61.300 0.011 0.000 1.314 9 I CB 0.663 38.654 38.000 -0.014 0.000 1.423 9 I HN 0.111 nan 8.210 nan 0.000 0.503 10 Q N 6.070 125.852 119.800 -0.029 0.000 2.348 10 Q HA 0.361 4.701 4.340 -0.000 0.000 0.265 10 Q C -1.096 174.825 176.000 -0.132 0.000 0.998 10 Q CA -0.727 55.036 55.803 -0.067 0.000 0.831 10 Q CB 1.910 30.620 28.738 -0.048 0.000 1.251 10 Q HN 0.495 nan 8.270 nan 0.000 0.456 11 V N 4.979 124.776 119.914 -0.195 0.000 2.370 11 V HA 0.121 4.241 4.120 -0.000 0.000 0.257 11 V C 0.116 176.075 176.094 -0.225 0.000 1.064 11 V CA -0.368 61.730 62.300 -0.336 0.000 0.975 11 V CB 0.423 32.066 31.823 -0.300 0.000 1.067 11 V HN 0.511 nan 8.190 nan 0.000 0.485 12 V N 6.031 125.807 119.914 -0.230 0.000 2.498 12 V HA 0.244 4.364 4.120 -0.000 0.000 0.279 12 V C 0.633 176.546 176.094 -0.301 0.000 1.048 12 V CA -0.748 61.430 62.300 -0.203 0.000 0.967 12 V CB 1.067 32.809 31.823 -0.136 0.000 0.988 12 V HN 0.792 nan 8.190 nan 0.000 0.473 13 K N 4.367 124.542 120.400 -0.374 0.000 2.185 13 K HA 0.438 4.758 4.320 -0.000 0.000 0.271 13 K C 0.389 176.754 176.600 -0.392 0.000 1.013 13 K CA -0.737 55.204 56.287 -0.576 0.000 0.943 13 K CB 1.175 33.323 32.500 -0.588 0.000 0.998 13 K HN 0.448 nan 8.250 nan 0.000 0.468 14 R N 0.341 120.577 120.500 -0.439 0.000 2.243 14 R HA 0.233 4.573 4.340 -0.000 0.000 0.193 14 R C 0.691 176.855 176.300 -0.225 0.000 0.933 14 R CA 0.326 56.228 56.100 -0.330 0.000 1.105 14 R CB 0.920 30.924 30.300 -0.492 0.000 1.169 14 R HN 0.881 nan 8.270 nan 0.000 0.599 15 G N 0.214 108.858 108.800 -0.259 0.000 2.356 15 G HA2 0.438 4.398 3.960 -0.000 0.000 0.294 15 G HA3 0.438 4.398 3.960 -0.000 0.000 0.294 15 G C -1.625 173.295 174.900 0.033 0.000 1.423 15 G CA -0.722 44.378 45.100 -0.000 0.000 0.806 15 G HN -0.041 nan 8.290 nan 0.000 0.527 16 I N 0.024 120.669 120.570 0.124 0.000 2.689 16 I HA 0.476 4.646 4.170 -0.000 0.000 0.299 16 I C -0.560 175.700 176.117 0.238 0.000 1.059 16 I CA -1.002 60.364 61.300 0.111 0.000 1.055 16 I CB 2.301 40.306 38.000 0.009 0.000 1.243 16 I HN 0.243 nan 8.210 nan 0.000 0.425 17 L N 5.429 126.727 121.223 0.124 0.000 2.295 17 L HA 0.424 4.764 4.340 -0.000 0.000 0.281 17 L C -0.207 176.818 176.870 0.258 0.000 1.018 17 L CA -0.531 54.366 54.840 0.095 0.000 0.841 17 L CB 0.935 42.618 42.059 -0.627 0.000 1.218 17 L HN 0.598 nan 8.230 nan 0.000 0.424 18 E N 2.225 122.679 120.200 0.423 0.000 2.175 18 E HA 0.709 5.059 4.350 -0.000 0.000 0.278 18 E C 0.477 177.263 176.600 0.309 0.000 0.969 18 E CA -0.404 56.206 56.400 0.350 0.000 0.796 18 E CB 2.051 31.951 29.700 0.333 0.000 1.104 18 E HN 0.662 nan 8.360 nan 0.000 0.395 19 G N 2.992 111.927 108.800 0.225 0.000 3.990 19 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.213 19 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.213 19 G C -0.406 174.487 174.900 -0.011 0.000 0.849 19 G CA -0.505 44.604 45.100 0.015 0.000 0.857 19 G HN 0.573 nan 8.290 nan 0.000 0.484 20 H N 1.690 120.855 119.070 0.158 0.000 2.580 20 H HA 0.539 5.095 4.556 -0.000 0.000 0.322 20 H C 1.292 176.656 175.328 0.061 0.000 1.082 20 H CA 0.518 56.624 56.048 0.097 0.000 1.383 20 H CB 2.026 31.876 29.762 0.147 0.000 1.450 20 H HN 0.143 nan 8.280 nan 0.000 0.505 21 S N 2.069 117.875 115.700 0.176 0.000 2.335 21 S HA -0.070 4.400 4.470 -0.000 0.000 0.217 21 S C 0.835 175.458 174.600 0.038 0.000 1.032 21 S CA 0.767 59.009 58.200 0.069 0.000 0.985 21 S CB 0.389 63.596 63.200 0.012 0.000 0.896 21 S HN 0.666 nan 8.310 nan 0.000 0.445 22 D N -1.474 118.906 120.400 -0.034 0.000 2.616 22 D HA 0.213 4.853 4.640 -0.000 0.000 0.260 22 D C -0.695 175.617 176.300 0.021 0.000 1.158 22 D CA -0.801 53.147 54.000 -0.086 0.000 1.085 22 D CB 0.723 41.321 40.800 -0.337 0.000 1.222 22 D HN 0.052 nan 8.370 nan 0.000 0.626 23 W N 0.320 121.495 121.300 -0.208 0.000 2.576 23 W HA 0.004 4.664 4.660 -0.000 0.000 0.339 23 W C 0.140 176.527 176.519 -0.220 0.000 1.170 23 W CA -0.386 56.859 57.345 -0.167 0.000 1.370 23 W CB -0.276 29.081 29.460 -0.171 0.000 1.187 23 W HN -0.085 nan 8.180 nan 0.000 0.584 24 V N 3.389 123.351 119.914 0.081 0.000 2.240 24 V HA 0.044 4.164 4.120 -0.000 0.000 0.265 24 V C 1.096 177.192 176.094 0.003 0.000 1.073 24 V CA -0.116 62.169 62.300 -0.025 0.000 0.857 24 V CB -0.107 31.756 31.823 0.067 0.000 1.114 24 V HN 0.682 nan 8.190 nan 0.000 0.469 25 T N -0.693 113.870 114.554 0.016 0.000 3.085 25 T HA 0.060 4.410 4.350 -0.000 0.000 0.263 25 T C 0.782 175.522 174.700 0.068 0.000 1.127 25 T CA 0.616 62.763 62.100 0.079 0.000 1.103 25 T CB 0.290 69.249 68.868 0.151 0.000 0.921 25 T HN 0.522 nan 8.240 nan 0.000 0.510 26 S N -0.300 115.430 115.700 0.049 0.000 2.533 26 S HA 0.711 5.181 4.470 -0.000 0.000 0.271 26 S C -1.769 172.878 174.600 0.080 0.000 1.143 26 S CA -0.962 57.280 58.200 0.070 0.000 0.891 26 S CB 1.091 64.350 63.200 0.099 0.000 1.105 26 S HN 0.366 nan 8.310 nan 0.000 0.468 27 I N 3.252 123.872 120.570 0.084 0.000 2.692 27 I HA 0.611 4.780 4.170 -0.000 0.000 0.293 27 I C -1.347 174.854 176.117 0.139 0.000 1.200 27 I CA -0.831 60.527 61.300 0.098 0.000 1.036 27 I CB 2.365 40.408 38.000 0.071 0.000 1.258 27 I HN 0.438 nan 8.210 nan 0.000 0.421 28 V N 3.405 123.419 119.914 0.167 0.000 2.932 28 V HA 0.799 4.919 4.120 -0.000 0.000 0.307 28 V C -0.509 175.730 176.094 0.242 0.000 1.147 28 V CA -0.638 61.800 62.300 0.229 0.000 0.951 28 V CB 1.849 33.838 31.823 0.276 0.000 1.031 28 V HN 0.827 nan 8.190 nan 0.000 0.426 29 A N 1.870 124.860 122.820 0.282 0.000 2.356 29 A HA 0.923 5.243 4.320 -0.000 0.000 0.323 29 A C 0.480 178.267 177.584 0.339 0.000 1.119 29 A CA -0.093 52.120 52.037 0.292 0.000 0.790 29 A CB 1.379 20.589 19.000 0.351 0.000 1.273 29 A HN 1.537 nan 8.150 nan 0.000 0.452 30 G N 0.030 109.023 108.800 0.322 0.000 2.647 30 G HA2 0.372 4.332 3.960 -0.000 0.000 0.234 30 G HA3 0.372 4.332 3.960 -0.000 0.000 0.234 30 G C -0.424 174.757 174.900 0.469 0.000 1.252 30 G CA 0.102 45.437 45.100 0.392 0.000 0.846 30 G HN 0.363 nan 8.290 nan 0.000 0.589 31 F N -0.587 119.435 119.950 0.120 0.000 2.380 31 F HA 0.379 4.906 4.527 -0.000 0.000 0.321 31 F C 1.225 177.073 175.800 0.081 0.000 1.103 31 F CA -1.164 56.898 58.000 0.103 0.000 1.067 31 F CB 1.347 40.404 39.000 0.094 0.000 1.265 31 F HN 0.238 nan 8.300 nan 0.000 0.517 32 S N 2.045 117.884 115.700 0.232 0.000 3.065 32 S HA 0.011 4.481 4.470 -0.000 0.000 0.311 32 S C 1.131 175.811 174.600 0.133 0.000 1.204 32 S CA -0.413 57.873 58.200 0.142 0.000 1.040 32 S CB -0.062 63.189 63.200 0.085 0.000 1.436 32 S HN 0.422 nan 8.310 nan 0.000 0.532 33 Q N 2.005 121.878 119.800 0.122 0.000 2.376 33 Q HA -0.018 4.322 4.340 -0.000 0.000 0.211 33 Q C 0.037 176.074 176.000 0.062 0.000 0.986 33 Q CA 1.262 57.115 55.803 0.084 0.000 0.886 33 Q CB 0.005 28.783 28.738 0.066 0.000 0.927 33 Q HN 0.568 nan 8.270 nan 0.000 0.457 34 K N 0.821 121.257 120.400 0.060 0.000 2.687 34 K HA 0.109 4.429 4.320 -0.000 0.000 0.249 34 K C -1.100 175.525 176.600 0.042 0.000 0.994 34 K CA -0.610 55.704 56.287 0.045 0.000 0.913 34 K CB 1.800 34.322 32.500 0.036 0.000 1.202 34 K HN -0.176 nan 8.250 nan 0.000 0.460 35 E N 3.316 123.538 120.200 0.037 0.000 2.956 35 E HA -0.265 4.085 4.350 -0.000 0.000 0.326 35 E C -0.095 176.519 176.600 0.024 0.000 0.707 35 E CA 1.188 57.606 56.400 0.029 0.000 1.182 35 E CB -0.467 29.246 29.700 0.022 0.000 0.682 35 E HN 0.670 nan 8.360 nan 0.000 0.478 36 N N 2.115 120.828 118.700 0.021 0.000 2.800 36 N HA -0.209 4.531 4.740 -0.000 0.000 0.250 36 N C -1.024 174.502 175.510 0.026 0.000 1.078 36 N CA 1.353 54.413 53.050 0.015 0.000 0.804 36 N CB -0.648 37.844 38.487 0.007 0.000 1.135 36 N HN 0.647 nan 8.380 nan 0.000 0.565 37 E N 0.826 121.049 120.200 0.038 0.000 2.197 37 E HA 0.171 4.521 4.350 -0.000 0.000 0.281 37 E C -0.258 176.379 176.600 0.061 0.000 0.995 37 E CA -0.656 55.772 56.400 0.047 0.000 0.808 37 E CB 1.309 31.038 29.700 0.048 0.000 1.093 37 E HN 0.046 nan 8.360 nan 0.000 0.394 38 D N 1.626 122.066 120.400 0.067 0.000 2.399 38 D HA 0.005 4.645 4.640 -0.000 0.000 0.241 38 D C -0.569 175.792 176.300 0.101 0.000 1.133 38 D CA 0.117 54.170 54.000 0.089 0.000 0.890 38 D CB 0.958 41.816 40.800 0.098 0.000 1.201 38 D HN 0.366 nan 8.370 nan 0.000 0.432 39 S N 2.440 118.217 115.700 0.128 0.000 2.462 39 S HA 0.471 4.941 4.470 -0.000 0.000 0.294 39 S C -1.972 172.710 174.600 0.136 0.000 1.144 39 S CA -1.086 57.196 58.200 0.135 0.000 1.088 39 S CB 2.043 65.348 63.200 0.175 0.000 1.009 39 S HN 0.337 nan 8.310 nan 0.000 0.484 40 P HA 0.212 nan 4.420 nan 0.000 0.249 40 P C -0.691 176.647 177.300 0.064 0.000 1.544 40 P CA -0.180 62.964 63.100 0.074 0.000 0.932 40 P CB -0.159 31.561 31.700 0.035 0.000 1.524 41 V N 0.305 120.284 119.914 0.108 0.000 2.448 41 V HA 0.446 4.566 4.120 -0.000 0.000 0.295 41 V C -0.027 176.154 176.094 0.144 0.000 1.025 41 V CA -0.780 61.587 62.300 0.112 0.000 0.859 41 V CB 2.639 34.539 31.823 0.128 0.000 0.988 41 V HN 0.026 nan 8.190 nan 0.000 0.431 42 L N 5.316 126.613 121.223 0.125 0.000 2.409 42 L HA 0.658 4.998 4.340 -0.000 0.000 0.272 42 L C -1.244 175.747 176.870 0.202 0.000 0.980 42 L CA -0.526 54.369 54.840 0.091 0.000 0.826 42 L CB 2.109 44.087 42.059 -0.135 0.000 1.268 42 L HN 0.637 nan 8.230 nan 0.000 0.407 43 I N 3.011 123.688 120.570 0.178 0.000 2.509 43 I HA 0.447 4.617 4.170 -0.000 0.000 0.293 43 I C -0.361 175.875 176.117 0.199 0.000 1.020 43 I CA -0.062 61.369 61.300 0.218 0.000 1.088 43 I CB 2.252 40.355 38.000 0.171 0.000 1.267 43 I HN 0.680 nan 8.210 nan 0.000 0.430 44 S N 4.243 120.115 115.700 0.287 0.000 2.632 44 S HA 0.917 5.387 4.470 -0.000 0.000 0.289 44 S C -0.645 174.097 174.600 0.236 0.000 1.115 44 S CA -0.730 57.639 58.200 0.281 0.000 0.889 44 S CB 2.095 65.562 63.200 0.445 0.000 1.116 44 S HN 0.821 nan 8.310 nan 0.000 0.486 45 G N 0.221 109.098 108.800 0.128 0.000 2.739 45 G HA2 0.563 4.523 3.960 -0.000 0.000 0.291 45 G HA3 0.563 4.523 3.960 -0.000 0.000 0.291 45 G C -0.808 173.995 174.900 -0.160 0.000 1.478 45 G CA -0.427 44.676 45.100 0.004 0.000 1.062 45 G HN 0.928 nan 8.290 nan 0.000 0.532 46 S N 1.372 116.841 115.700 -0.386 0.000 2.718 46 S HA 0.453 4.923 4.470 -0.000 0.000 0.300 46 S C 1.292 175.649 174.600 -0.404 0.000 1.117 46 S CA -0.785 57.097 58.200 -0.530 0.000 1.002 46 S CB 1.626 64.188 63.200 -1.064 0.000 1.092 46 S HN 0.519 nan 8.310 nan 0.000 0.542 47 R N 0.333 120.518 120.500 -0.524 0.000 2.235 47 R HA -0.019 4.321 4.340 -0.000 0.000 0.213 47 R C 0.928 176.740 176.300 -0.813 0.000 1.059 47 R CA 1.168 56.654 56.100 -1.022 0.000 0.997 47 R CB -0.327 29.087 30.300 -1.477 0.000 0.884 47 R HN 0.788 nan 8.270 nan 0.000 0.462 48 D N 0.806 120.935 120.400 -0.452 0.000 2.403 48 D HA -0.212 4.428 4.640 -0.000 0.000 0.227 48 D C 1.018 177.213 176.300 -0.176 0.000 0.995 48 D CA 0.702 54.548 54.000 -0.257 0.000 0.928 48 D CB 0.011 40.745 40.800 -0.109 0.000 0.887 48 D HN 0.083 nan 8.370 nan 0.000 0.529 49 K N -0.495 119.790 120.400 -0.193 0.000 3.573 49 K HA -0.174 4.146 4.320 -0.000 0.000 0.280 49 K C -0.543 176.014 176.600 -0.072 0.000 1.257 49 K CA 1.495 57.741 56.287 -0.068 0.000 0.990 49 K CB -2.652 29.840 32.500 -0.015 0.000 1.297 49 K HN 0.480 nan 8.250 nan 0.000 0.488 50 T N -0.960 113.538 114.554 -0.094 0.000 2.925 50 T HA 0.712 5.062 4.350 -0.000 0.000 0.285 50 T C 0.299 174.931 174.700 -0.112 0.000 1.021 50 T CA -0.407 61.623 62.100 -0.116 0.000 1.042 50 T CB 2.507 71.332 68.868 -0.073 0.000 1.037 50 T HN 0.072 nan 8.240 nan 0.000 0.481 51 V N 3.207 122.949 119.914 -0.287 0.000 2.612 51 V HA 0.602 4.722 4.120 -0.000 0.000 0.301 51 V C -0.095 175.858 176.094 -0.235 0.000 1.046 51 V CA -0.960 61.164 62.300 -0.294 0.000 0.946 51 V CB 1.580 33.000 31.823 -0.672 0.000 1.003 51 V HN 0.866 nan 8.190 nan 0.000 0.459 52 M N 4.273 123.826 119.600 -0.077 0.000 2.326 52 M HA 0.584 5.064 4.480 -0.000 0.000 0.306 52 M C -0.961 175.273 176.300 -0.110 0.000 1.054 52 M CA -0.506 54.677 55.300 -0.195 0.000 0.922 52 M CB 1.669 34.123 32.600 -0.243 0.000 1.632 52 M HN 0.444 nan 8.290 nan 0.000 0.436 53 I N 2.779 123.189 120.570 -0.268 0.000 2.355 53 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 53 I C -1.234 174.770 176.117 -0.189 0.000 0.999 53 I CA -0.529 60.727 61.300 -0.073 0.000 1.163 53 I CB 1.172 39.153 38.000 -0.031 0.000 1.316 53 I HN 0.585 nan 8.210 nan 0.000 0.454 54 W N 5.280 126.533 121.300 -0.078 0.000 2.512 54 W HA 0.431 5.091 4.660 -0.000 0.000 0.335 54 W C 0.258 176.684 176.519 -0.155 0.000 1.088 54 W CA -0.827 56.448 57.345 -0.117 0.000 1.236 54 W CB 0.849 30.215 29.460 -0.157 0.000 1.307 54 W HN 0.271 nan 8.180 nan 0.000 0.567 55 K N 3.579 123.990 120.400 0.018 0.000 2.231 55 K HA 0.304 4.624 4.320 -0.000 0.000 0.275 55 K C -0.469 176.011 176.600 -0.201 0.000 1.105 55 K CA -0.699 55.485 56.287 -0.171 0.000 0.931 55 K CB 0.178 32.537 32.500 -0.235 0.000 1.296 55 K HN 0.518 nan 8.250 nan 0.000 0.446 56 L N 4.737 125.859 121.223 -0.168 0.000 2.485 56 L HA 0.096 4.436 4.340 -0.000 0.000 0.275 56 L C -0.896 175.825 176.870 -0.248 0.000 1.207 56 L CA 0.427 55.122 54.840 -0.242 0.000 0.855 56 L CB 0.128 42.090 42.059 -0.162 0.000 1.114 56 L HN 0.456 nan 8.230 nan 0.000 0.485 57 Y N 2.483 122.569 120.300 -0.358 0.000 2.432 57 Y HA 0.452 5.002 4.550 -0.000 0.000 0.322 57 Y C 0.176 175.977 175.900 -0.164 0.000 1.246 57 Y CA -0.806 57.165 58.100 -0.215 0.000 1.268 57 Y CB 1.100 39.462 38.460 -0.164 0.000 1.276 57 Y HN 0.510 nan 8.280 nan 0.000 0.499 58 E N 1.720 122.047 120.200 0.211 0.000 2.156 58 E HA 0.126 4.476 4.350 -0.000 0.000 0.279 58 E C -0.080 176.572 176.600 0.086 0.000 0.965 58 E CA -0.305 56.165 56.400 0.116 0.000 0.789 58 E CB 0.860 30.620 29.700 0.099 0.000 1.098 58 E HN 0.710 nan 8.360 nan 0.000 0.397 59 E N 0.651 120.925 120.200 0.124 0.000 2.450 59 E HA -0.311 4.039 4.350 -0.000 0.000 0.244 59 E C -0.098 176.548 176.600 0.076 0.000 1.226 59 E CA 0.785 57.250 56.400 0.109 0.000 0.720 59 E CB -1.060 28.677 29.700 0.062 0.000 1.254 59 E HN 0.257 nan 8.360 nan 0.000 0.399 60 E N 0.506 120.764 120.200 0.098 0.000 2.390 60 E HA 0.199 4.549 4.350 -0.000 0.000 0.261 60 E C 0.381 177.037 176.600 0.093 0.000 1.076 60 E CA 0.258 56.668 56.400 0.017 0.000 0.905 60 E CB 0.981 30.646 29.700 -0.060 0.000 0.984 60 E HN 0.336 nan 8.360 nan 0.000 0.427 61 Q N 1.821 121.637 119.800 0.027 0.000 1.753 61 Q HA 0.086 4.426 4.340 -0.000 0.000 0.170 61 Q C 0.192 176.188 176.000 -0.007 0.000 0.799 61 Q CA 0.094 55.908 55.803 0.018 0.000 0.842 61 Q CB -0.520 28.216 28.738 -0.003 0.000 1.238 61 Q HN 0.583 nan 8.270 nan 0.000 0.381 62 N N 0.016 118.719 118.700 0.005 0.000 2.272 62 N HA -0.109 4.630 4.740 -0.000 0.000 0.185 62 N C 1.051 176.552 175.510 -0.014 0.000 1.014 62 N CA 2.192 55.253 53.050 0.018 0.000 0.870 62 N CB 0.249 38.781 38.487 0.075 0.000 0.975 62 N HN 0.496 nan 8.380 nan 0.000 0.433 63 G N -2.145 106.626 108.800 -0.048 0.000 3.685 63 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.215 63 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.215 63 G C -0.256 174.495 174.900 -0.247 0.000 0.987 63 G CA -0.197 44.763 45.100 -0.233 0.000 0.884 63 G HN 0.266 nan 8.290 nan 0.000 0.406 64 Y N -0.891 119.460 120.300 0.085 0.000 2.518 64 Y HA 0.738 5.287 4.550 -0.000 0.000 0.332 64 Y C 0.931 176.982 175.900 0.253 0.000 1.276 64 Y CA -0.670 57.529 58.100 0.164 0.000 1.418 64 Y CB 0.609 39.194 38.460 0.208 0.000 1.527 64 Y HN 0.024 nan 8.280 nan 0.000 0.549 65 F N -0.861 119.288 119.950 0.330 0.000 2.876 65 F HA 0.616 5.143 4.527 -0.000 0.000 0.344 65 F C 0.159 176.176 175.800 0.362 0.000 1.029 65 F CA 0.385 58.540 58.000 0.258 0.000 1.154 65 F CB 0.824 39.927 39.000 0.172 0.000 1.040 65 F HN 0.491 nan 8.300 nan 0.000 0.576 66 G N 0.973 109.948 108.800 0.293 0.000 2.559 66 G HA2 0.534 4.494 3.960 -0.000 0.000 0.291 66 G HA3 0.534 4.494 3.960 -0.000 0.000 0.291 66 G C -2.002 172.971 174.900 0.122 0.000 1.424 66 G CA -0.637 44.503 45.100 0.065 0.000 0.786 66 G HN 0.052 nan 8.290 nan 0.000 0.485 67 I N 0.190 120.720 120.570 -0.066 0.000 2.730 67 I HA 0.360 4.530 4.170 -0.000 0.000 0.298 67 I C -2.552 173.513 176.117 -0.087 0.000 1.089 67 I CA -2.369 58.889 61.300 -0.069 0.000 1.041 67 I CB 3.218 41.063 38.000 -0.258 0.000 1.235 67 I HN 0.127 nan 8.210 nan 0.000 0.423 68 P HA 0.029 nan 4.420 nan 0.000 0.267 68 P C -0.388 176.718 177.300 -0.324 0.000 1.209 68 P CA 0.495 63.237 63.100 -0.596 0.000 0.763 68 P CB 0.507 31.806 31.700 -0.668 0.000 0.816 69 H N 3.386 122.217 119.070 -0.398 0.000 2.393 69 H HA 0.277 4.833 4.556 -0.000 0.000 0.307 69 H C 0.037 175.224 175.328 -0.236 0.000 1.038 69 H CA 1.236 57.130 56.048 -0.257 0.000 1.351 69 H CB 0.740 30.392 29.762 -0.183 0.000 1.464 69 H HN 0.069 nan 8.280 nan 0.000 0.575 70 K N 0.619 120.871 120.400 -0.246 0.000 2.507 70 K HA 0.574 4.894 4.320 -0.000 0.000 0.251 70 K C -1.519 174.906 176.600 -0.292 0.000 0.943 70 K CA -0.603 55.530 56.287 -0.258 0.000 0.794 70 K CB 2.326 34.741 32.500 -0.142 0.000 1.188 70 K HN 0.255 nan 8.250 nan 0.000 0.428 71 A N 4.346 127.000 122.820 -0.276 0.000 2.304 71 A HA 0.610 4.930 4.320 -0.000 0.000 0.323 71 A C -0.370 177.068 177.584 -0.243 0.000 1.195 71 A CA -0.721 51.144 52.037 -0.287 0.000 0.826 71 A CB 0.349 19.194 19.000 -0.259 0.000 1.184 71 A HN 0.640 nan 8.150 nan 0.000 0.496 72 L N 3.316 124.329 121.223 -0.350 0.000 2.270 72 L HA 0.268 4.608 4.340 -0.000 0.000 0.286 72 L C 0.060 176.790 176.870 -0.233 0.000 1.059 72 L CA -0.421 54.155 54.840 -0.441 0.000 0.839 72 L CB 0.660 41.953 42.059 -1.277 0.000 1.221 72 L HN 0.726 nan 8.230 nan 0.000 0.431 73 T N 1.764 116.316 114.554 -0.003 0.000 2.799 73 T HA 0.464 4.814 4.350 -0.000 0.000 0.296 73 T C 0.716 175.552 174.700 0.227 0.000 0.947 73 T CA -0.071 62.065 62.100 0.061 0.000 1.141 73 T CB 1.589 70.493 68.868 0.059 0.000 0.891 73 T HN 0.868 nan 8.240 nan 0.000 0.533 74 G N 1.328 110.231 108.800 0.172 0.000 3.319 74 G HA2 0.316 4.276 3.960 -0.000 0.000 0.158 74 G HA3 0.316 4.276 3.960 -0.000 0.000 0.158 74 G C -0.598 174.422 174.900 0.200 0.000 1.205 74 G CA -0.872 44.380 45.100 0.254 0.000 1.252 74 G HN 0.819 nan 8.290 nan 0.000 0.668 75 H N 0.567 119.753 119.070 0.194 0.000 3.183 75 H HA -0.097 4.459 4.556 -0.000 0.000 0.326 75 H C 0.903 176.291 175.328 0.100 0.000 1.045 75 H CA 0.791 56.917 56.048 0.130 0.000 1.306 75 H CB 0.765 30.612 29.762 0.141 0.000 1.196 75 H HN 0.407 nan 8.280 nan 0.000 0.601 76 N N 0.735 119.572 118.700 0.228 0.000 2.336 76 N HA -0.075 4.665 4.740 -0.000 0.000 0.189 76 N C 0.129 175.755 175.510 0.194 0.000 1.113 76 N CA 0.636 53.779 53.050 0.156 0.000 0.858 76 N CB 0.353 38.905 38.487 0.108 0.000 0.970 76 N HN 0.589 nan 8.380 nan 0.000 0.471 77 H N -1.556 117.579 119.070 0.107 0.000 4.258 77 H HA 0.377 4.933 4.556 -0.000 0.000 0.430 77 H C -0.757 174.691 175.328 0.200 0.000 1.305 77 H CA -0.471 55.621 56.048 0.074 0.000 0.912 77 H CB 0.230 29.972 29.762 -0.033 0.000 0.937 77 H HN -0.280 nan 8.280 nan 0.000 0.783 78 F N 0.784 120.508 119.950 -0.376 0.000 2.380 78 F HA 0.380 4.907 4.527 -0.000 0.000 0.325 78 F C -0.027 175.700 175.800 -0.122 0.000 1.136 78 F CA -0.892 56.806 58.000 -0.503 0.000 1.171 78 F CB 0.767 39.053 39.000 -1.190 0.000 1.230 78 F HN 0.050 nan 8.300 nan 0.000 0.554 79 V N 1.963 121.927 119.914 0.084 0.000 2.328 79 V HA 0.179 4.298 4.120 -0.000 0.000 0.278 79 V C 0.530 176.745 176.094 0.202 0.000 1.021 79 V CA -0.338 62.079 62.300 0.194 0.000 0.838 79 V CB 0.900 32.781 31.823 0.095 0.000 0.999 79 V HN 0.889 nan 8.190 nan 0.000 0.447 80 S N 2.228 118.115 115.700 0.311 0.000 2.458 80 S HA 0.129 4.599 4.470 -0.000 0.000 0.223 80 S C 0.320 175.084 174.600 0.274 0.000 1.019 80 S CA 0.391 58.822 58.200 0.384 0.000 0.937 80 S CB 0.182 63.656 63.200 0.457 0.000 0.788 80 S HN 0.783 nan 8.310 nan 0.000 0.511 81 D N -1.253 119.270 120.400 0.204 0.000 2.683 81 D HA 0.499 5.139 4.640 -0.000 0.000 0.246 81 D C -2.007 174.374 176.300 0.136 0.000 1.238 81 D CA -0.526 53.574 54.000 0.167 0.000 0.759 81 D CB 0.946 41.852 40.800 0.178 0.000 1.349 81 D HN 0.132 nan 8.370 nan 0.000 0.426 82 L N 1.260 122.561 121.223 0.131 0.000 2.409 82 L HA 0.856 5.196 4.340 -0.000 0.000 0.272 82 L C -0.804 176.153 176.870 0.144 0.000 0.980 82 L CA -0.972 53.940 54.840 0.121 0.000 0.826 82 L CB 1.933 44.065 42.059 0.121 0.000 1.268 82 L HN 0.561 nan 8.230 nan 0.000 0.407 83 A N 4.359 127.241 122.820 0.103 0.000 2.318 83 A HA 0.690 5.010 4.320 -0.000 0.000 0.324 83 A C -1.150 176.585 177.584 0.252 0.000 1.170 83 A CA -0.454 51.684 52.037 0.168 0.000 0.810 83 A CB 1.526 20.548 19.000 0.036 0.000 1.198 83 A HN 0.547 nan 8.150 nan 0.000 0.484 84 L N 2.371 123.839 121.223 0.407 0.000 2.309 84 L HA 0.461 4.801 4.340 -0.000 0.000 0.282 84 L C 0.805 177.865 176.870 0.317 0.000 1.036 84 L CA 0.039 55.101 54.840 0.371 0.000 0.806 84 L CB 1.622 43.883 42.059 0.336 0.000 1.220 84 L HN 0.854 nan 8.230 nan 0.000 0.429 85 S N 2.543 118.447 115.700 0.340 0.000 2.576 85 S HA -0.022 4.448 4.470 -0.000 0.000 0.272 85 S C 1.018 175.393 174.600 -0.375 0.000 1.352 85 S CA 0.081 58.301 58.200 0.033 0.000 1.021 85 S CB 1.059 64.430 63.200 0.284 0.000 0.887 85 S HN 0.732 nan 8.310 nan 0.000 0.542 86 Q N 1.816 121.371 119.800 -0.408 0.000 1.978 86 Q HA -0.179 4.161 4.340 -0.000 0.000 0.211 86 Q C -0.085 175.702 176.000 -0.355 0.000 1.013 86 Q CA 2.210 57.764 55.803 -0.414 0.000 0.869 86 Q CB -0.580 28.033 28.738 -0.209 0.000 0.953 86 Q HN 0.857 nan 8.270 nan 0.000 0.415 87 E N 1.110 121.198 120.200 -0.186 0.000 2.331 87 E HA 0.195 4.545 4.350 -0.000 0.000 0.272 87 E C -0.661 175.895 176.600 -0.074 0.000 1.036 87 E CA -0.234 56.103 56.400 -0.104 0.000 0.864 87 E CB 0.199 29.843 29.700 -0.093 0.000 1.035 87 E HN 0.158 nan 8.360 nan 0.000 0.408 88 N N 2.395 121.092 118.700 -0.005 0.000 2.543 88 N HA 0.021 4.761 4.740 -0.000 0.000 0.289 88 N C -0.309 175.241 175.510 0.066 0.000 1.223 88 N CA 0.091 53.178 53.050 0.061 0.000 1.080 88 N CB -0.285 38.267 38.487 0.108 0.000 1.450 88 N HN 0.642 nan 8.380 nan 0.000 0.501 89 C N -1.629 117.727 119.300 0.093 0.000 4.480 89 C HA 0.386 4.846 4.460 -0.000 0.000 0.353 89 C C -0.447 174.757 174.990 0.356 0.000 2.012 89 C CA -0.596 58.486 59.018 0.107 0.000 1.666 89 C CB -0.594 27.098 27.740 -0.081 0.000 2.739 89 C HN 0.232 nan 8.230 nan 0.000 0.571 90 F N 2.230 122.280 119.950 0.167 0.000 2.578 90 F HA 0.848 5.375 4.527 -0.000 0.000 0.311 90 F C 0.009 175.979 175.800 0.282 0.000 1.094 90 F CA -0.892 57.251 58.000 0.238 0.000 0.923 90 F CB 1.851 41.009 39.000 0.263 0.000 1.230 90 F HN 0.423 nan 8.300 nan 0.000 0.450 91 A N 3.669 126.733 122.820 0.408 0.000 2.589 91 A HA 0.816 5.136 4.320 -0.000 0.000 0.296 91 A C -1.618 176.073 177.584 0.179 0.000 1.062 91 A CA -0.523 51.687 52.037 0.289 0.000 0.686 91 A CB 1.365 20.529 19.000 0.275 0.000 1.282 91 A HN 0.546 nan 8.150 nan 0.000 0.404 92 I N 1.283 121.833 120.570 -0.033 0.000 2.648 92 I HA 0.651 4.821 4.170 -0.000 0.000 0.304 92 I C 0.310 176.466 176.117 0.064 0.000 1.009 92 I CA -0.709 60.543 61.300 -0.081 0.000 1.114 92 I CB 2.373 40.105 38.000 -0.445 0.000 1.293 92 I HN 0.741 nan 8.210 nan 0.000 0.449 93 S N 1.840 117.641 115.700 0.169 0.000 2.536 93 S HA 0.681 5.151 4.470 -0.000 0.000 0.287 93 S C -0.634 174.097 174.600 0.218 0.000 1.101 93 S CA -0.779 57.574 58.200 0.255 0.000 0.950 93 S CB 1.752 65.197 63.200 0.409 0.000 1.056 93 S HN 0.655 nan 8.310 nan 0.000 0.481 94 S N 0.988 116.781 115.700 0.155 0.000 2.509 94 S HA 0.842 5.312 4.470 -0.000 0.000 0.297 94 S C -0.274 174.368 174.600 0.071 0.000 1.118 94 S CA -0.634 57.578 58.200 0.021 0.000 1.074 94 S CB 1.453 64.650 63.200 -0.005 0.000 1.038 94 S HN 1.012 nan 8.310 nan 0.000 0.498 95 S N 0.850 116.483 115.700 -0.112 0.000 2.667 95 S HA 0.595 5.065 4.470 -0.000 0.000 0.292 95 S C -0.794 173.863 174.600 0.096 0.000 1.126 95 S CA -0.706 57.505 58.200 0.020 0.000 0.881 95 S CB 0.517 63.531 63.200 -0.309 0.000 1.132 95 S HN 0.792 nan 8.310 nan 0.000 0.492 96 W N 1.473 122.696 121.300 -0.128 0.000 3.003 96 W HA 0.170 4.830 4.660 -0.000 0.000 0.257 96 W C 1.765 178.105 176.519 -0.298 0.000 1.308 96 W CA 0.291 57.468 57.345 -0.281 0.000 1.529 96 W CB -0.570 28.757 29.460 -0.221 0.000 1.115 96 W HN 0.857 nan 8.180 nan 0.000 0.659 97 D N 0.721 121.152 120.400 0.053 0.000 2.378 97 D HA -0.196 4.444 4.640 -0.000 0.000 0.222 97 D C 0.535 176.787 176.300 -0.080 0.000 0.980 97 D CA 0.986 54.977 54.000 -0.016 0.000 0.907 97 D CB -0.385 40.435 40.800 0.032 0.000 0.899 97 D HN 0.227 nan 8.370 nan 0.000 0.527 98 K N -1.197 119.130 120.400 -0.122 0.000 3.424 98 K HA -0.121 4.198 4.320 -0.000 0.000 0.297 98 K C 0.086 176.662 176.600 -0.039 0.000 1.365 98 K CA 1.009 57.239 56.287 -0.095 0.000 0.889 98 K CB -2.567 29.900 32.500 -0.054 0.000 1.455 98 K HN 0.563 nan 8.250 nan 0.000 0.483 99 T N -2.180 112.290 114.554 -0.139 0.000 2.804 99 T HA 0.822 5.171 4.350 -0.000 0.000 0.290 99 T C -0.901 173.643 174.700 -0.260 0.000 1.099 99 T CA -1.137 60.876 62.100 -0.144 0.000 1.011 99 T CB 1.994 70.787 68.868 -0.124 0.000 1.291 99 T HN -0.005 nan 8.240 nan 0.000 0.523 100 L N -0.154 120.946 121.223 -0.206 0.000 2.350 100 L HA 0.766 5.106 4.340 -0.000 0.000 0.260 100 L C -0.035 176.871 176.870 0.060 0.000 1.015 100 L CA -0.824 53.909 54.840 -0.179 0.000 0.821 100 L CB 2.233 43.962 42.059 -0.550 0.000 1.370 100 L HN 0.708 nan 8.230 nan 0.000 0.416 101 R N 1.315 121.905 120.500 0.150 0.000 2.673 101 R HA 0.683 5.023 4.340 -0.000 0.000 0.281 101 R C -1.628 174.564 176.300 -0.180 0.000 0.991 101 R CA -0.816 55.265 56.100 -0.032 0.000 0.896 101 R CB 2.327 32.596 30.300 -0.051 0.000 1.201 101 R HN 0.460 nan 8.270 nan 0.000 0.457 102 L N 2.665 123.619 121.223 -0.449 0.000 2.277 102 L HA 0.417 4.757 4.340 -0.000 0.000 0.284 102 L C -1.031 175.512 176.870 -0.546 0.000 1.028 102 L CA -0.591 53.994 54.840 -0.426 0.000 0.835 102 L CB 0.622 42.330 42.059 -0.586 0.000 1.215 102 L HN 0.408 nan 8.230 nan 0.000 0.425 103 W N 2.447 123.679 121.300 -0.113 0.000 2.361 103 W HA 0.225 4.885 4.660 -0.000 0.000 0.309 103 W C 0.551 177.123 176.519 0.089 0.000 1.122 103 W CA -0.570 56.763 57.345 -0.019 0.000 1.208 103 W CB 0.921 30.388 29.460 0.012 0.000 1.246 103 W HN 0.392 nan 8.180 nan 0.000 0.490 104 D N 4.792 125.400 120.400 0.346 0.000 2.453 104 D HA 0.057 4.697 4.640 -0.000 0.000 0.223 104 D C -0.219 176.319 176.300 0.397 0.000 1.183 104 D CA -0.269 54.041 54.000 0.516 0.000 0.933 104 D CB 0.494 41.572 40.800 0.464 0.000 1.038 104 D HN 0.439 nan 8.370 nan 0.000 0.513 105 L N 5.500 126.959 121.223 0.392 0.000 2.694 105 L HA 0.017 4.357 4.340 -0.000 0.000 0.287 105 L C 1.503 178.488 176.870 0.191 0.000 1.249 105 L CA 0.274 55.270 54.840 0.261 0.000 1.177 105 L CB -0.667 41.535 42.059 0.238 0.000 1.435 105 L HN 0.547 nan 8.230 nan 0.000 0.440 106 R N -0.887 119.718 120.500 0.175 0.000 2.333 106 R HA 0.021 4.361 4.340 -0.000 0.000 0.049 106 R C -0.399 175.972 176.300 0.119 0.000 0.539 106 R CA -0.254 55.926 56.100 0.134 0.000 1.141 106 R CB -0.524 29.842 30.300 0.111 0.000 0.921 106 R HN 0.244 nan 8.270 nan 0.000 0.546 107 T N 0.709 115.349 114.554 0.144 0.000 3.170 107 T HA 0.326 4.676 4.350 -0.000 0.000 0.315 107 T C 0.600 175.400 174.700 0.166 0.000 0.967 107 T CA -0.117 62.057 62.100 0.123 0.000 1.024 107 T CB 1.661 70.601 68.868 0.120 0.000 1.018 107 T HN 0.307 nan 8.240 nan 0.000 0.449 108 G N 2.779 111.656 108.800 0.128 0.000 2.842 108 G HA2 0.014 3.974 3.960 -0.000 0.000 0.203 108 G HA3 0.014 3.974 3.960 -0.000 0.000 0.203 108 G C 0.491 175.573 174.900 0.303 0.000 1.172 108 G CA 0.341 45.551 45.100 0.183 0.000 0.843 108 G HN 0.621 nan 8.290 nan 0.000 0.516 109 T N -0.053 114.638 114.554 0.227 0.000 2.928 109 T HA 0.498 4.848 4.350 -0.000 0.000 0.284 109 T C -0.057 174.639 174.700 -0.006 0.000 1.008 109 T CA -0.224 61.944 62.100 0.113 0.000 1.057 109 T CB 1.824 70.727 68.868 0.057 0.000 1.018 109 T HN -0.069 nan 8.240 nan 0.000 0.493 110 T N 2.372 116.735 114.554 -0.318 0.000 2.772 110 T HA 0.243 4.593 4.350 -0.000 0.000 0.288 110 T C 0.205 174.717 174.700 -0.314 0.000 0.994 110 T CA -0.532 61.182 62.100 -0.643 0.000 0.951 110 T CB 0.377 68.578 68.868 -1.112 0.000 0.933 110 T HN 0.701 nan 8.240 nan 0.000 0.447 111 Y N 2.064 122.161 120.300 -0.338 0.000 2.523 111 Y HA 0.482 5.032 4.550 -0.000 0.000 0.279 111 Y C 0.108 175.833 175.900 -0.291 0.000 1.139 111 Y CA 0.075 58.026 58.100 -0.249 0.000 1.296 111 Y CB 0.486 38.842 38.460 -0.174 0.000 1.045 111 Y HN 0.141 nan 8.280 nan 0.000 0.538 112 K N 1.897 121.871 120.400 -0.710 0.000 2.581 112 K HA 0.315 4.635 4.320 -0.000 0.000 0.249 112 K C -1.383 174.812 176.600 -0.676 0.000 0.966 112 K CA -0.567 55.260 56.287 -0.768 0.000 0.811 112 K CB 2.147 33.951 32.500 -1.160 0.000 1.223 112 K HN 0.559 nan 8.250 nan 0.000 0.438 113 R N 1.663 121.851 120.500 -0.520 0.000 2.393 113 R HA 0.522 4.862 4.340 -0.000 0.000 0.315 113 R C -0.823 175.246 176.300 -0.386 0.000 0.952 113 R CA -0.593 55.297 56.100 -0.349 0.000 0.842 113 R CB 0.411 30.589 30.300 -0.204 0.000 1.163 113 R HN 0.091 nan 8.270 nan 0.000 0.450 114 F N 2.995 122.673 119.950 -0.454 0.000 2.404 114 F HA 0.293 4.820 4.527 -0.000 0.000 0.359 114 F C 0.281 175.821 175.800 -0.434 0.000 1.134 114 F CA -1.065 56.555 58.000 -0.635 0.000 1.160 114 F CB 1.343 39.365 39.000 -1.629 0.000 1.186 114 F HN 0.292 nan 8.300 nan 0.000 0.526 115 V N 3.755 123.711 119.914 0.070 0.000 2.417 115 V HA 0.852 4.972 4.120 -0.000 0.000 0.291 115 V C 0.198 176.497 176.094 0.342 0.000 1.024 115 V CA 0.294 62.681 62.300 0.145 0.000 0.861 115 V CB 1.159 33.018 31.823 0.061 0.000 0.985 115 V HN 0.895 nan 8.190 nan 0.000 0.436 116 G N 4.453 113.476 108.800 0.371 0.000 4.180 116 G HA2 0.023 3.983 3.960 -0.000 0.000 0.166 116 G HA3 0.023 3.983 3.960 -0.000 0.000 0.166 116 G C 0.254 175.239 174.900 0.141 0.000 0.816 116 G CA -0.395 44.856 45.100 0.252 0.000 0.880 116 G HN 0.671 nan 8.290 nan 0.000 0.399 117 H N 1.066 120.286 119.070 0.251 0.000 2.852 117 H HA 0.267 4.823 4.556 -0.000 0.000 0.362 117 H C 1.047 176.380 175.328 0.008 0.000 1.122 117 H CA 0.563 56.676 56.048 0.108 0.000 1.419 117 H CB 1.454 31.268 29.762 0.087 0.000 1.401 117 H HN 0.161 nan 8.280 nan 0.000 0.609 118 Q N 1.328 121.206 119.800 0.131 0.000 2.387 118 Q HA 0.110 4.450 4.340 -0.000 0.000 0.208 118 Q C 0.567 176.530 176.000 -0.063 0.000 0.935 118 Q CA 0.413 56.222 55.803 0.012 0.000 0.891 118 Q CB 0.400 29.129 28.738 -0.015 0.000 1.007 118 Q HN 0.438 nan 8.270 nan 0.000 0.548 119 S N 0.943 116.580 115.700 -0.106 0.000 2.690 119 S HA 0.266 4.736 4.470 -0.000 0.000 0.285 119 S C -0.102 174.286 174.600 -0.353 0.000 1.135 119 S CA -0.632 57.416 58.200 -0.252 0.000 1.020 119 S CB 0.753 63.765 63.200 -0.315 0.000 1.159 119 S HN 0.057 nan 8.310 nan 0.000 0.534 120 E N 0.428 120.304 120.200 -0.541 0.000 2.409 120 E HA 0.318 4.668 4.350 -0.000 0.000 0.257 120 E C -0.852 175.231 176.600 -0.861 0.000 1.150 120 E CA -0.093 55.883 56.400 -0.708 0.000 0.942 120 E CB 0.302 29.317 29.700 -1.141 0.000 0.979 120 E HN 0.237 nan 8.360 nan 0.000 0.447 121 V N 1.934 121.376 119.914 -0.786 0.000 2.513 121 V HA 0.169 4.289 4.120 -0.000 0.000 0.299 121 V C -0.568 175.135 176.094 -0.652 0.000 1.035 121 V CA -0.508 61.383 62.300 -0.682 0.000 0.889 121 V CB 1.021 32.560 31.823 -0.473 0.000 0.988 121 V HN 0.674 nan 8.190 nan 0.000 0.440 122 Y N 1.440 121.689 120.300 -0.084 0.000 2.481 122 Y HA 0.510 5.059 4.550 -0.000 0.000 0.247 122 Y C 1.005 176.980 175.900 0.127 0.000 1.151 122 Y CA 0.063 58.203 58.100 0.068 0.000 1.238 122 Y CB 1.115 39.625 38.460 0.083 0.000 1.179 122 Y HN 0.626 nan 8.280 nan 0.000 0.524 123 S N -0.372 115.427 115.700 0.164 0.000 2.558 123 S HA 0.627 5.097 4.470 -0.000 0.000 0.277 123 S C -1.997 172.638 174.600 0.058 0.000 1.143 123 S CA -0.617 57.672 58.200 0.148 0.000 0.865 123 S CB 0.700 64.012 63.200 0.186 0.000 1.102 123 S HN -0.223 nan 8.310 nan 0.000 0.454 124 V N 3.019 122.958 119.914 0.041 0.000 2.444 124 V HA 0.852 4.972 4.120 -0.000 0.000 0.294 124 V C 0.206 176.290 176.094 -0.017 0.000 1.022 124 V CA -0.330 61.946 62.300 -0.041 0.000 0.850 124 V CB 1.191 32.950 31.823 -0.106 0.000 0.992 124 V HN 1.107 nan 8.190 nan 0.000 0.426 125 A N 5.228 128.015 122.820 -0.056 0.000 2.303 125 A HA 0.848 5.168 4.320 -0.000 0.000 0.320 125 A C -1.137 176.527 177.584 0.132 0.000 1.192 125 A CA -0.346 51.656 52.037 -0.058 0.000 0.821 125 A CB 0.788 19.567 19.000 -0.368 0.000 1.188 125 A HN 0.561 nan 8.150 nan 0.000 0.492 126 F N 1.807 121.844 119.950 0.146 0.000 2.436 126 F HA 0.551 5.078 4.527 -0.000 0.000 0.340 126 F C 0.704 176.784 175.800 0.466 0.000 1.113 126 F CA -1.002 57.148 58.000 0.250 0.000 1.022 126 F CB 2.020 41.132 39.000 0.186 0.000 1.128 126 F HN 0.491 nan 8.300 nan 0.000 0.466 127 S N 6.208 122.262 115.700 0.589 0.000 2.562 127 S HA 0.317 4.787 4.470 -0.000 0.000 0.275 127 S C -1.573 172.988 174.600 -0.065 0.000 1.281 127 S CA -1.402 56.853 58.200 0.092 0.000 1.045 127 S CB 1.359 64.460 63.200 -0.165 0.000 0.962 127 S HN 0.393 nan 8.310 nan 0.000 0.503 128 P HA -0.164 nan 4.420 nan 0.000 0.216 128 P C -0.161 177.075 177.300 -0.105 0.000 1.167 128 P CA 1.332 64.395 63.100 -0.062 0.000 0.914 128 P CB -0.116 31.553 31.700 -0.052 0.000 0.793 129 D N 0.143 120.481 120.400 -0.102 0.000 2.545 129 D HA -0.026 4.614 4.640 -0.000 0.000 0.227 129 D C -0.440 175.809 176.300 -0.085 0.000 1.150 129 D CA -0.185 53.768 54.000 -0.078 0.000 1.046 129 D CB -0.999 39.770 40.800 -0.051 0.000 1.098 129 D HN 0.120 nan 8.370 nan 0.000 0.502 130 N N 1.952 120.554 118.700 -0.164 0.000 2.335 130 N HA -0.175 4.565 4.740 -0.000 0.000 0.286 130 N C 0.518 176.035 175.510 0.011 0.000 1.186 130 N CA 0.446 53.360 53.050 -0.228 0.000 1.160 130 N CB -0.144 38.142 38.487 -0.334 0.000 1.425 130 N HN 0.565 nan 8.380 nan 0.000 0.499 131 R N -0.310 120.239 120.500 0.082 0.000 2.580 131 R HA 0.084 4.424 4.340 -0.000 0.000 0.285 131 R C -0.501 175.913 176.300 0.190 0.000 0.947 131 R CA -0.080 56.106 56.100 0.143 0.000 1.102 131 R CB 0.585 30.936 30.300 0.085 0.000 1.696 131 R HN 0.177 nan 8.270 nan 0.000 0.506 132 Q N 1.091 121.011 119.800 0.199 0.000 2.348 132 Q HA 0.425 4.765 4.340 -0.000 0.000 0.265 132 Q C -0.810 175.425 176.000 0.390 0.000 0.998 132 Q CA -0.109 55.837 55.803 0.239 0.000 0.831 132 Q CB 2.446 31.264 28.738 0.132 0.000 1.251 132 Q HN 0.166 nan 8.270 nan 0.000 0.456 133 I N 3.142 123.933 120.570 0.368 0.000 2.389 133 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 133 I C -0.767 175.520 176.117 0.283 0.000 0.999 133 I CA -0.890 60.582 61.300 0.286 0.000 1.129 133 I CB 1.498 39.527 38.000 0.049 0.000 1.288 133 I HN 0.276 nan 8.210 nan 0.000 0.444 134 L N 6.271 127.585 121.223 0.152 0.000 2.317 134 L HA 0.607 4.947 4.340 -0.000 0.000 0.281 134 L C -0.129 176.775 176.870 0.058 0.000 1.024 134 L CA 0.067 54.945 54.840 0.063 0.000 0.810 134 L CB 1.802 43.716 42.059 -0.242 0.000 1.240 134 L HN 0.682 nan 8.230 nan 0.000 0.427 135 S N 2.865 118.676 115.700 0.184 0.000 2.614 135 S HA 0.950 5.420 4.470 -0.000 0.000 0.288 135 S C -0.810 173.932 174.600 0.237 0.000 1.137 135 S CA -0.580 57.760 58.200 0.234 0.000 0.992 135 S CB 1.655 65.162 63.200 0.512 0.000 1.026 135 S HN 0.856 nan 8.310 nan 0.000 0.486 136 A N 2.187 125.075 122.820 0.114 0.000 2.355 136 A HA 1.044 5.364 4.320 -0.000 0.000 0.324 136 A C 0.355 177.967 177.584 0.047 0.000 1.117 136 A CA -0.391 51.717 52.037 0.119 0.000 0.785 136 A CB 1.366 20.453 19.000 0.145 0.000 1.254 136 A HN 1.683 nan 8.150 nan 0.000 0.453 137 G N -1.209 107.631 108.800 0.068 0.000 2.706 137 G HA2 0.591 4.551 3.960 -0.000 0.000 0.307 137 G HA3 0.591 4.551 3.960 -0.000 0.000 0.307 137 G C 0.623 175.607 174.900 0.140 0.000 1.307 137 G CA 0.285 45.386 45.100 0.002 0.000 0.790 137 G HN 1.438 nan 8.290 nan 0.000 0.503 138 A N -0.637 122.165 122.820 -0.030 0.000 2.070 138 A HA 0.086 4.406 4.320 -0.000 0.000 0.220 138 A C 1.752 179.220 177.584 -0.194 0.000 1.159 138 A CA 2.023 53.895 52.037 -0.275 0.000 0.656 138 A CB -0.509 18.020 19.000 -0.786 0.000 0.800 138 A HN 0.670 nan 8.150 nan 0.000 0.453 139 E N -0.860 119.285 120.200 -0.093 0.000 2.333 139 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 139 E C 0.369 176.997 176.600 0.046 0.000 1.007 139 E CA 0.645 57.029 56.400 -0.026 0.000 0.845 139 E CB -0.132 29.584 29.700 0.028 0.000 0.766 139 E HN 0.590 nan 8.360 nan 0.000 0.507 140 R N -0.451 120.115 120.500 0.110 0.000 3.892 140 R HA -0.142 4.198 4.340 -0.000 0.000 0.441 140 R C -0.402 175.974 176.300 0.127 0.000 1.052 140 R CA 0.734 56.940 56.100 0.177 0.000 1.190 140 R CB -1.804 28.596 30.300 0.168 0.000 1.808 140 R HN 0.212 nan 8.270 nan 0.000 0.538 141 E N 0.695 120.945 120.200 0.083 0.000 2.207 141 E HA 0.552 4.901 4.350 -0.000 0.000 0.270 141 E C -0.349 176.268 176.600 0.029 0.000 0.927 141 E CA -0.772 55.635 56.400 0.013 0.000 0.799 141 E CB 1.553 31.238 29.700 -0.025 0.000 1.172 141 E HN 0.073 nan 8.360 nan 0.000 0.404 142 I N 2.757 123.271 120.570 -0.095 0.000 2.378 142 I HA 0.298 4.468 4.170 -0.000 0.000 0.291 142 I C -0.215 175.840 176.117 -0.103 0.000 0.992 142 I CA -0.604 60.632 61.300 -0.106 0.000 1.154 142 I CB 1.317 39.113 38.000 -0.340 0.000 1.315 142 I HN 0.195 nan 8.210 nan 0.000 0.448 143 K N 5.310 125.683 120.400 -0.045 0.000 2.156 143 K HA 0.574 4.894 4.320 -0.000 0.000 0.254 143 K C -1.227 175.288 176.600 -0.142 0.000 0.950 143 K CA -0.975 55.169 56.287 -0.239 0.000 0.849 143 K CB 2.435 34.581 32.500 -0.588 0.000 1.100 143 K HN 0.224 nan 8.250 nan 0.000 0.434 144 L N 3.399 124.482 121.223 -0.233 0.000 2.287 144 L HA 0.463 4.803 4.340 -0.000 0.000 0.287 144 L C -1.799 174.954 176.870 -0.196 0.000 1.022 144 L CA -0.415 54.390 54.840 -0.059 0.000 0.814 144 L CB 0.305 42.318 42.059 -0.077 0.000 1.217 144 L HN 0.538 nan 8.230 nan 0.000 0.420 145 W N 3.603 124.939 121.300 0.060 0.000 2.689 145 W HA 0.513 5.172 4.660 -0.000 0.000 0.340 145 W C 0.294 176.922 176.519 0.183 0.000 1.060 145 W CA -0.632 56.794 57.345 0.137 0.000 1.218 145 W CB 0.778 30.360 29.460 0.205 0.000 1.410 145 W HN 0.405 nan 8.180 nan 0.000 0.528 146 N N 2.424 121.379 118.700 0.424 0.000 2.530 146 N HA 0.144 4.884 4.740 -0.000 0.000 0.277 146 N C 1.284 176.996 175.510 0.336 0.000 1.168 146 N CA -0.190 53.029 53.050 0.283 0.000 0.979 146 N CB 1.068 39.661 38.487 0.176 0.000 1.141 146 N HN 0.542 nan 8.380 nan 0.000 0.459 147 I N -0.933 119.796 120.570 0.266 0.000 3.055 147 I HA -0.206 3.964 4.170 -0.000 0.000 0.277 147 I C 1.264 177.433 176.117 0.087 0.000 1.306 147 I CA 0.985 62.437 61.300 0.253 0.000 1.426 147 I CB -0.277 37.867 38.000 0.239 0.000 1.081 147 I HN 0.349 nan 8.210 nan 0.000 0.502 148 L N 1.058 122.315 121.223 0.057 0.000 2.194 148 L HA 0.309 4.649 4.340 -0.000 0.000 0.197 148 L C 1.934 178.616 176.870 -0.314 0.000 1.106 148 L CA 1.364 56.160 54.840 -0.073 0.000 0.785 148 L CB -0.600 41.468 42.059 0.015 0.000 0.960 148 L HN 0.489 nan 8.230 nan 0.000 0.465 149 G N -1.338 107.394 108.800 -0.113 0.000 4.362 149 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.220 149 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.220 149 G C -0.084 175.026 174.900 0.350 0.000 0.795 149 G CA -0.580 44.433 45.100 -0.144 0.000 0.920 149 G HN 0.162 nan 8.290 nan 0.000 0.715 150 E N 1.432 121.772 120.200 0.232 0.000 2.341 150 E HA 0.217 4.567 4.350 -0.000 0.000 0.256 150 E C 0.558 177.251 176.600 0.155 0.000 1.125 150 E CA -0.152 56.350 56.400 0.170 0.000 0.939 150 E CB 0.788 30.537 29.700 0.083 0.000 0.991 150 E HN 0.324 nan 8.360 nan 0.000 0.458 151 C N 4.917 124.201 119.300 -0.027 0.000 2.633 151 C HA 0.015 4.475 4.460 -0.000 0.000 0.415 151 C C 1.456 176.264 174.990 -0.304 0.000 1.393 151 C CA 0.090 58.736 59.018 -0.619 0.000 1.700 151 C CB -0.120 27.040 27.740 -0.966 0.000 2.541 151 C HN 0.800 nan 8.230 nan 0.000 0.603 152 K N 3.682 123.923 120.400 -0.266 0.000 2.214 152 K HA 0.387 4.707 4.320 -0.000 0.000 0.210 152 K C -0.031 176.530 176.600 -0.065 0.000 1.036 152 K CA 0.692 56.905 56.287 -0.123 0.000 0.958 152 K CB -0.030 32.427 32.500 -0.071 0.000 0.973 152 K HN 0.647 nan 8.250 nan 0.000 0.466 153 F N -0.024 119.721 119.950 -0.342 0.000 2.593 153 F HA 0.587 5.114 4.527 -0.000 0.000 0.320 153 F C -1.311 174.361 175.800 -0.213 0.000 1.060 153 F CA -1.335 56.471 58.000 -0.323 0.000 0.940 153 F CB 2.131 40.824 39.000 -0.511 0.000 1.268 153 F HN -0.102 nan 8.300 nan 0.000 0.475 154 S N 1.583 116.610 115.700 -1.122 0.000 2.594 154 S HA 0.333 4.803 4.470 -0.000 0.000 0.296 154 S C -0.974 173.084 174.600 -0.903 0.000 1.124 154 S CA -0.860 56.891 58.200 -0.749 0.000 1.011 154 S CB 1.213 64.128 63.200 -0.475 0.000 1.016 154 S HN 0.753 nan 8.310 nan 0.000 0.485 155 S N 2.671 118.115 115.700 -0.427 0.000 2.811 155 S HA 0.318 4.788 4.470 -0.000 0.000 0.325 155 S C 0.779 175.264 174.600 -0.193 0.000 1.224 155 S CA -0.433 57.581 58.200 -0.309 0.000 1.125 155 S CB -0.291 62.664 63.200 -0.408 0.000 0.867 155 S HN 0.963 nan 8.310 nan 0.000 0.512 156 A N 3.776 126.551 122.820 -0.074 0.000 2.407 156 A HA 0.168 4.488 4.320 -0.000 0.000 0.257 156 A C 1.344 178.960 177.584 0.053 0.000 1.131 156 A CA 0.268 52.319 52.037 0.023 0.000 0.803 156 A CB -0.178 18.912 19.000 0.149 0.000 1.083 156 A HN 0.936 nan 8.150 nan 0.000 0.512 157 E N -0.214 120.022 120.200 0.061 0.000 2.028 157 E HA -0.172 4.178 4.350 -0.000 0.000 0.190 157 E C 1.989 178.638 176.600 0.083 0.000 0.984 157 E CA 1.221 57.660 56.400 0.064 0.000 0.800 157 E CB -0.195 29.536 29.700 0.051 0.000 0.758 157 E HN 0.723 nan 8.360 nan 0.000 0.448 158 K N 1.270 121.721 120.400 0.086 0.000 2.127 158 K HA -0.282 4.038 4.320 -0.000 0.000 0.208 158 K C 1.439 178.097 176.600 0.096 0.000 1.047 158 K CA 2.018 58.354 56.287 0.081 0.000 0.927 158 K CB 0.021 32.572 32.500 0.086 0.000 0.716 158 K HN 0.053 nan 8.250 nan 0.000 0.450 159 E N 1.045 121.337 120.200 0.152 0.000 2.099 159 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 159 E C 0.638 177.390 176.600 0.254 0.000 0.962 159 E CA 0.374 56.914 56.400 0.234 0.000 0.826 159 E CB -0.156 29.822 29.700 0.463 0.000 0.788 159 E HN 0.483 nan 8.360 nan 0.000 0.461 160 N N 1.970 120.782 118.700 0.187 0.000 2.202 160 N HA -0.115 4.624 4.740 -0.000 0.000 0.218 160 N C -0.151 175.441 175.510 0.137 0.000 1.328 160 N CA 0.542 53.660 53.050 0.114 0.000 0.884 160 N CB 0.155 38.697 38.487 0.091 0.000 1.106 160 N HN 0.279 nan 8.380 nan 0.000 0.439 161 H N -3.736 115.417 119.070 0.139 0.000 2.864 161 H HA 0.468 5.024 4.556 -0.000 0.000 0.354 161 H C -0.288 175.086 175.328 0.077 0.000 1.208 161 H CA -1.218 54.884 56.048 0.090 0.000 1.191 161 H CB 0.705 30.512 29.762 0.074 0.000 1.889 161 H HN 0.463 nan 8.280 nan 0.000 0.574 162 S N 0.327 116.123 115.700 0.160 0.000 2.572 162 S HA -0.058 4.412 4.470 -0.000 0.000 0.267 162 S C 0.013 174.624 174.600 0.019 0.000 1.361 162 S CA 0.647 58.886 58.200 0.067 0.000 1.009 162 S CB -0.041 63.171 63.200 0.019 0.000 0.888 162 S HN 0.822 nan 8.310 nan 0.000 0.553 163 D N -0.757 119.658 120.400 0.025 0.000 4.105 163 D HA -0.164 4.475 4.640 -0.000 0.000 0.289 163 D C -0.563 175.797 176.300 0.101 0.000 2.261 163 D CA 1.933 55.915 54.000 -0.030 0.000 1.093 163 D CB -0.213 40.476 40.800 -0.185 0.000 1.035 163 D HN 0.455 nan 8.370 nan 0.000 1.218 164 W N -0.901 120.286 121.300 -0.187 0.000 2.166 164 W HA 0.564 5.224 4.660 -0.000 0.000 0.364 164 W C 0.012 176.463 176.519 -0.114 0.000 1.344 164 W CA -0.781 56.431 57.345 -0.222 0.000 1.471 164 W CB -0.848 28.314 29.460 -0.496 0.000 1.220 164 W HN 0.137 nan 8.180 nan 0.000 0.666 165 V N 1.597 121.664 119.914 0.255 0.000 2.481 165 V HA 0.180 4.300 4.120 -0.000 0.000 0.286 165 V C 0.956 177.209 176.094 0.265 0.000 1.042 165 V CA -0.148 62.323 62.300 0.284 0.000 0.928 165 V CB 1.162 33.184 31.823 0.332 0.000 0.986 165 V HN 0.723 nan 8.190 nan 0.000 0.462 166 S N 1.489 117.365 115.700 0.292 0.000 2.506 166 S HA 0.163 4.633 4.470 -0.000 0.000 0.230 166 S C 0.463 175.240 174.600 0.295 0.000 1.066 166 S CA 0.010 58.399 58.200 0.315 0.000 0.940 166 S CB 0.438 63.834 63.200 0.328 0.000 0.818 166 S HN 0.675 nan 8.310 nan 0.000 0.518 167 C N 1.492 120.930 119.300 0.229 0.000 3.090 167 C HA 0.756 5.216 4.460 -0.000 0.000 0.347 167 C C -1.616 173.461 174.990 0.145 0.000 1.147 167 C CA -0.295 58.837 59.018 0.191 0.000 1.305 167 C CB 1.132 28.970 27.740 0.163 0.000 1.692 167 C HN 0.760 nan 8.230 nan 0.000 0.506 168 V N 4.158 124.146 119.914 0.124 0.000 2.686 168 V HA 0.877 4.996 4.120 -0.000 0.000 0.306 168 V C -0.985 175.132 176.094 0.039 0.000 1.065 168 V CA -0.541 61.823 62.300 0.107 0.000 0.894 168 V CB 1.798 33.662 31.823 0.069 0.000 1.004 168 V HN 0.905 nan 8.190 nan 0.000 0.424 169 R N 2.427 122.970 120.500 0.072 0.000 2.855 169 R HA 0.641 4.981 4.340 -0.000 0.000 0.266 169 R C -1.829 174.513 176.300 0.070 0.000 1.034 169 R CA -0.730 55.394 56.100 0.038 0.000 0.944 169 R CB 1.796 32.174 30.300 0.130 0.000 1.219 169 R HN 0.810 nan 8.270 nan 0.000 0.474 170 Y N -0.032 120.372 120.300 0.173 0.000 2.377 170 Y HA 0.258 4.808 4.550 -0.000 0.000 0.339 170 Y C 0.739 176.605 175.900 -0.056 0.000 1.011 170 Y CA -0.869 57.292 58.100 0.102 0.000 1.093 170 Y CB 1.651 40.168 38.460 0.094 0.000 1.201 170 Y HN 0.576 nan 8.280 nan 0.000 0.455 171 S N 5.140 120.727 115.700 -0.189 0.000 2.549 171 S HA 0.283 4.753 4.470 -0.000 0.000 0.283 171 S C -2.195 172.335 174.600 -0.117 0.000 1.320 171 S CA -1.125 56.836 58.200 -0.399 0.000 1.058 171 S CB 0.536 63.058 63.200 -1.129 0.000 0.882 171 S HN 0.467 nan 8.310 nan 0.000 0.498 172 P HA 0.249 nan 4.420 nan 0.000 0.281 172 P C -0.539 176.782 177.300 0.036 0.000 1.274 172 P CA -0.368 62.757 63.100 0.041 0.000 0.794 172 P CB 0.382 32.112 31.700 0.050 0.000 1.201 173 I N -0.153 120.451 120.570 0.057 0.000 2.468 173 I HA 0.254 4.424 4.170 -0.000 0.000 0.284 173 I C 0.591 176.744 176.117 0.059 0.000 1.038 173 I CA -0.888 60.447 61.300 0.058 0.000 1.083 173 I CB 1.527 39.551 38.000 0.039 0.000 1.223 173 I HN 0.292 nan 8.210 nan 0.000 0.443 174 M N 6.910 126.550 119.600 0.068 0.000 2.284 174 M HA 0.036 4.516 4.480 -0.000 0.000 0.351 174 M C 0.743 177.064 176.300 0.035 0.000 1.443 174 M CA 0.746 56.076 55.300 0.050 0.000 1.031 174 M CB 0.532 33.159 32.600 0.044 0.000 1.893 174 M HN 0.591 nan 8.290 nan 0.000 0.456 175 K N 2.190 122.608 120.400 0.030 0.000 1.984 175 K HA -0.037 4.283 4.320 -0.000 0.000 0.209 175 K C 0.705 177.315 176.600 0.016 0.000 1.046 175 K CA 1.262 57.563 56.287 0.024 0.000 0.934 175 K CB -0.250 32.264 32.500 0.024 0.000 0.717 175 K HN 0.877 nan 8.250 nan 0.000 0.438 176 S N 1.094 116.801 115.700 0.012 0.000 2.575 176 S HA 0.069 4.538 4.470 -0.000 0.000 0.295 176 S C 0.661 175.263 174.600 0.004 0.000 1.267 176 S CA -0.152 58.053 58.200 0.007 0.000 1.074 176 S CB 1.164 64.366 63.200 0.004 0.000 0.829 176 S HN 0.289 nan 8.310 nan 0.000 0.497 177 A N 3.629 126.451 122.820 0.004 0.000 2.176 177 A HA 0.040 4.360 4.320 -0.000 0.000 0.214 177 A C 1.120 178.702 177.584 -0.003 0.000 1.327 177 A CA -0.300 51.739 52.037 0.002 0.000 1.015 177 A CB -0.924 18.079 19.000 0.004 0.000 0.818 177 A HN 0.835 nan 8.150 nan 0.000 0.500 178 N N 0.539 119.234 118.700 -0.007 0.000 2.240 178 N HA 0.001 4.741 4.740 -0.000 0.000 0.245 178 N C 0.595 176.093 175.510 -0.021 0.000 1.311 178 N CA 0.417 53.459 53.050 -0.014 0.000 0.873 178 N CB 0.129 38.604 38.487 -0.020 0.000 1.049 178 N HN 0.373 nan 8.380 nan 0.000 0.466 179 K N 0.695 121.077 120.400 -0.030 0.000 2.520 179 K HA 0.150 4.470 4.320 -0.000 0.000 0.205 179 K C 0.332 176.893 176.600 -0.066 0.000 1.035 179 K CA -0.195 56.069 56.287 -0.037 0.000 1.188 179 K CB -0.234 32.246 32.500 -0.033 0.000 0.894 179 K HN 0.227 nan 8.250 nan 0.000 0.497 180 V N 0.815 120.686 119.914 -0.073 0.000 2.212 180 V HA -0.362 3.758 4.120 -0.000 0.000 0.124 180 V C 0.988 176.947 176.094 -0.226 0.000 2.644 180 V CA 1.002 63.227 62.300 -0.124 0.000 1.810 180 V CB -0.422 31.339 31.823 -0.103 0.000 1.227 180 V HN 0.465 nan 8.190 nan 0.000 0.459 181 Q N 1.530 121.064 119.800 -0.443 0.000 2.500 181 Q HA 0.205 4.545 4.340 -0.000 0.000 0.215 181 Q C -1.080 174.599 176.000 -0.534 0.000 1.062 181 Q CA -0.566 54.822 55.803 -0.691 0.000 0.996 181 Q CB -0.465 27.261 28.738 -1.688 0.000 1.239 181 Q HN 0.719 nan 8.270 nan 0.000 0.578 182 P HA -0.063 nan 4.420 nan 0.000 0.222 182 P C 0.241 177.502 177.300 -0.066 0.000 1.153 182 P CA 0.857 63.860 63.100 -0.161 0.000 0.798 182 P CB 0.055 31.712 31.700 -0.072 0.000 0.796 183 F N 0.570 120.544 119.950 0.040 0.000 2.370 183 F HA 0.702 5.229 4.527 -0.000 0.000 0.324 183 F C -0.026 175.839 175.800 0.109 0.000 1.116 183 F CA -2.505 55.541 58.000 0.076 0.000 1.123 183 F CB -0.114 38.928 39.000 0.070 0.000 1.238 183 F HN -0.082 nan 8.300 nan 0.000 0.536 184 A N 2.734 125.879 122.820 0.541 0.000 2.325 184 A HA 0.742 5.062 4.320 -0.000 0.000 0.333 184 A C -2.549 175.338 177.584 0.504 0.000 1.155 184 A CA -2.078 50.206 52.037 0.412 0.000 0.814 184 A CB 0.200 19.352 19.000 0.253 0.000 1.206 184 A HN 0.692 nan 8.150 nan 0.000 0.482 185 P HA 0.165 nan 4.420 nan 0.000 0.269 185 P C -1.090 176.317 177.300 0.179 0.000 1.205 185 P CA 1.020 64.198 63.100 0.130 0.000 0.780 185 P CB 0.013 31.753 31.700 0.067 0.000 0.858 186 Y N -0.636 119.789 120.300 0.209 0.000 2.958 186 Y HA 0.747 5.297 4.550 -0.000 0.000 0.315 186 Y C -1.361 174.836 175.900 0.494 0.000 1.541 186 Y CA -1.648 56.626 58.100 0.290 0.000 1.087 186 Y CB 0.536 39.063 38.460 0.110 0.000 1.593 186 Y HN 0.381 nan 8.280 nan 0.000 0.446 187 F N -0.206 120.118 119.950 0.623 0.000 2.604 187 F HA 0.980 5.507 4.527 -0.000 0.000 0.316 187 F C -1.196 174.967 175.800 0.606 0.000 1.136 187 F CA -1.440 56.859 58.000 0.498 0.000 0.989 187 F CB 1.227 40.451 39.000 0.374 0.000 1.258 187 F HN 0.860 nan 8.300 nan 0.000 0.451 188 A N 2.269 125.386 122.820 0.495 0.000 2.320 188 A HA 0.879 5.198 4.320 -0.000 0.000 0.334 188 A C -0.495 177.280 177.584 0.319 0.000 1.147 188 A CA -0.208 51.992 52.037 0.272 0.000 0.820 188 A CB 1.166 20.232 19.000 0.110 0.000 1.218 188 A HN 1.455 nan 8.150 nan 0.000 0.482 189 S N 0.156 116.043 115.700 0.312 0.000 2.526 189 S HA 0.746 5.216 4.470 -0.000 0.000 0.293 189 S C -0.904 173.854 174.600 0.263 0.000 1.092 189 S CA -0.561 57.838 58.200 0.333 0.000 0.980 189 S CB 1.343 64.832 63.200 0.483 0.000 1.048 189 S HN 1.234 nan 8.310 nan 0.000 0.483 190 V N 1.534 121.581 119.914 0.221 0.000 2.540 190 V HA 0.881 5.001 4.120 -0.000 0.000 0.302 190 V C 0.737 176.903 176.094 0.120 0.000 1.035 190 V CA -0.382 61.989 62.300 0.118 0.000 0.873 190 V CB 1.120 32.929 31.823 -0.023 0.000 0.992 190 V HN 1.188 nan 8.190 nan 0.000 0.428 191 G N 1.128 109.868 108.800 -0.100 0.000 2.537 191 G HA2 0.487 4.446 3.960 -0.000 0.000 0.323 191 G HA3 0.487 4.446 3.960 -0.000 0.000 0.323 191 G C -0.568 174.251 174.900 -0.136 0.000 1.207 191 G CA -0.575 44.347 45.100 -0.296 0.000 0.976 191 G HN 0.668 nan 8.290 nan 0.000 0.487 192 W N 0.117 121.195 121.300 -0.371 0.000 2.525 192 W HA 0.038 4.698 4.660 -0.000 0.000 0.259 192 W C 2.100 178.423 176.519 -0.326 0.000 1.253 192 W CA 0.920 58.038 57.345 -0.378 0.000 1.262 192 W CB 0.214 29.331 29.460 -0.572 0.000 1.122 192 W HN 0.683 nan 8.180 nan 0.000 0.607 193 D N -1.002 119.318 120.400 -0.134 0.000 2.378 193 D HA 0.013 4.653 4.640 -0.000 0.000 0.227 193 D C 1.669 177.888 176.300 -0.135 0.000 1.012 193 D CA 1.080 55.004 54.000 -0.128 0.000 0.905 193 D CB -0.592 40.136 40.800 -0.121 0.000 0.895 193 D HN 0.201 nan 8.370 nan 0.000 0.532 194 G N 1.075 109.766 108.800 -0.181 0.000 2.198 194 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 194 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 194 G C 0.029 174.838 174.900 -0.151 0.000 1.042 194 G CA 0.096 45.088 45.100 -0.180 0.000 0.791 194 G HN 0.554 nan 8.290 nan 0.000 0.502 195 R N -0.655 119.753 120.500 -0.152 0.000 2.494 195 R HA 0.684 5.024 4.340 -0.000 0.000 0.305 195 R C -0.701 175.558 176.300 -0.067 0.000 0.959 195 R CA -1.024 55.026 56.100 -0.084 0.000 0.864 195 R CB 0.926 31.225 30.300 -0.000 0.000 1.159 195 R HN 0.253 nan 8.270 nan 0.000 0.446 196 L N 3.816 124.951 121.223 -0.147 0.000 2.296 196 L HA 0.486 4.826 4.340 -0.000 0.000 0.286 196 L C -1.167 175.581 176.870 -0.204 0.000 1.023 196 L CA 0.020 54.736 54.840 -0.206 0.000 0.812 196 L CB 1.259 43.045 42.059 -0.455 0.000 1.223 196 L HN 0.548 nan 8.230 nan 0.000 0.421 197 K N 3.996 124.283 120.400 -0.188 0.000 2.316 197 K HA 0.722 5.042 4.320 -0.000 0.000 0.251 197 K C -1.542 174.746 176.600 -0.519 0.000 0.934 197 K CA -0.920 55.122 56.287 -0.409 0.000 0.802 197 K CB 2.596 34.747 32.500 -0.582 0.000 1.171 197 K HN 0.387 nan 8.250 nan 0.000 0.426 198 V N 2.324 121.867 119.914 -0.617 0.000 2.448 198 V HA 0.388 4.508 4.120 -0.000 0.000 0.295 198 V C -1.250 174.459 176.094 -0.640 0.000 1.025 198 V CA -0.914 61.073 62.300 -0.522 0.000 0.859 198 V CB 0.785 32.316 31.823 -0.488 0.000 0.988 198 V HN 0.661 nan 8.190 nan 0.000 0.431 199 W N 2.499 123.519 121.300 -0.468 0.000 2.469 199 W HA 0.482 5.142 4.660 -0.000 0.000 0.320 199 W C 0.448 176.853 176.519 -0.190 0.000 1.086 199 W CA -0.651 56.349 57.345 -0.573 0.000 1.211 199 W CB 0.651 29.148 29.460 -1.606 0.000 1.298 199 W HN 0.356 nan 8.180 nan 0.000 0.525 200 N N 2.351 121.180 118.700 0.214 0.000 2.415 200 N HA 0.017 4.757 4.740 -0.000 0.000 0.250 200 N C 1.064 176.824 175.510 0.416 0.000 1.127 200 N CA 0.478 53.697 53.050 0.282 0.000 0.945 200 N CB 0.953 39.563 38.487 0.206 0.000 1.196 200 N HN 0.531 nan 8.380 nan 0.000 0.499 201 T N 1.106 115.953 114.554 0.489 0.000 2.783 201 T HA -0.329 4.021 4.350 -0.000 0.000 0.218 201 T C 1.030 176.094 174.700 0.606 0.000 1.314 201 T CA 2.139 64.572 62.100 0.554 0.000 1.059 201 T CB -0.643 68.417 68.868 0.320 0.000 0.791 201 T HN 0.742 nan 8.240 nan 0.000 0.509 202 N N 2.021 120.975 118.700 0.424 0.000 2.906 202 N HA 0.008 4.748 4.740 -0.000 0.000 0.282 202 N C -0.282 175.543 175.510 0.526 0.000 1.293 202 N CA 0.018 53.274 53.050 0.343 0.000 1.059 202 N CB -1.191 37.405 38.487 0.181 0.000 1.388 202 N HN 0.381 nan 8.380 nan 0.000 0.533 203 F N -0.616 119.596 119.950 0.436 0.000 3.021 203 F HA -0.233 4.294 4.527 -0.000 0.000 0.256 203 F C 0.131 176.224 175.800 0.489 0.000 0.976 203 F CA 0.747 59.042 58.000 0.492 0.000 0.861 203 F CB -1.767 37.534 39.000 0.502 0.000 0.778 203 F HN 0.378 nan 8.300 nan 0.000 0.765 204 Q N 0.590 120.724 119.800 0.557 0.000 2.333 204 Q HA 0.515 4.855 4.340 -0.000 0.000 0.267 204 Q C 0.422 176.559 176.000 0.228 0.000 1.012 204 Q CA -0.865 55.156 55.803 0.363 0.000 0.824 204 Q CB 1.775 30.649 28.738 0.227 0.000 1.290 204 Q HN 0.454 nan 8.270 nan 0.000 0.449 205 I N -0.585 120.028 120.570 0.072 0.000 2.906 205 I HA -0.088 4.082 4.170 -0.000 0.000 0.301 205 I C 1.085 177.077 176.117 -0.209 0.000 1.221 205 I CA 0.437 61.587 61.300 -0.249 0.000 1.435 205 I CB 0.394 38.250 38.000 -0.240 0.000 1.345 205 I HN 0.570 nan 8.210 nan 0.000 0.558 206 R N 4.257 124.586 120.500 -0.285 0.000 2.194 206 R HA 0.249 4.589 4.340 -0.000 0.000 0.194 206 R C -0.599 175.496 176.300 -0.340 0.000 0.985 206 R CA 0.042 56.030 56.100 -0.188 0.000 1.104 206 R CB 0.629 30.936 30.300 0.011 0.000 1.092 206 R HN 0.722 nan 8.270 nan 0.000 0.555 207 Y N -0.662 119.415 120.300 -0.372 0.000 2.313 207 Y HA 0.195 4.745 4.550 -0.000 0.000 0.320 207 Y C -1.033 174.653 175.900 -0.357 0.000 1.171 207 Y CA -0.878 57.031 58.100 -0.319 0.000 1.093 207 Y CB 2.172 40.438 38.460 -0.323 0.000 1.224 207 Y HN -0.149 nan 8.280 nan 0.000 0.421 208 T N 3.660 118.147 114.554 -0.111 0.000 2.892 208 T HA 0.617 4.967 4.350 -0.000 0.000 0.311 208 T C -1.750 172.988 174.700 0.064 0.000 1.033 208 T CA -0.343 61.690 62.100 -0.112 0.000 0.991 208 T CB -0.018 68.754 68.868 -0.161 0.000 0.981 208 T HN 0.336 nan 8.240 nan 0.000 0.457 209 F N 3.764 123.613 119.950 -0.168 0.000 2.495 209 F HA 0.541 5.068 4.527 -0.000 0.000 0.327 209 F C 0.163 175.909 175.800 -0.090 0.000 1.103 209 F CA -1.548 56.391 58.000 -0.102 0.000 0.949 209 F CB 2.058 40.990 39.000 -0.114 0.000 1.142 209 F HN 0.551 nan 8.300 nan 0.000 0.457 210 K N 4.703 124.932 120.400 -0.283 0.000 2.336 210 K HA 0.389 4.709 4.320 -0.000 0.000 0.290 210 K C 0.446 177.018 176.600 -0.046 0.000 1.067 210 K CA 0.349 56.535 56.287 -0.169 0.000 0.962 210 K CB 0.679 33.062 32.500 -0.195 0.000 1.008 210 K HN 0.845 nan 8.250 nan 0.000 0.467 211 A N 5.194 128.058 122.820 0.073 0.000 1.832 211 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 211 A C 0.588 178.533 177.584 0.601 0.000 1.204 211 A CA 1.028 53.297 52.037 0.386 0.000 0.606 211 A CB -0.328 18.749 19.000 0.129 0.000 0.849 211 A HN 0.904 nan 8.150 nan 0.000 0.445 212 H N -3.547 115.563 119.070 0.067 0.000 3.160 212 H HA 0.484 5.040 4.556 -0.000 0.000 0.297 212 H C 0.301 175.612 175.328 -0.028 0.000 1.605 212 H CA -0.816 55.248 56.048 0.026 0.000 1.418 212 H CB 1.026 30.789 29.762 0.001 0.000 1.846 212 H HN 0.182 nan 8.280 nan 0.000 0.754 213 E N 0.076 120.336 120.200 0.100 0.000 2.330 213 E HA 0.131 4.481 4.350 -0.000 0.000 0.200 213 E C -0.009 176.575 176.600 -0.027 0.000 0.922 213 E CA 0.150 56.557 56.400 0.011 0.000 0.935 213 E CB 0.581 30.277 29.700 -0.008 0.000 0.917 213 E HN 0.258 nan 8.360 nan 0.000 0.491 214 S N 1.873 117.558 115.700 -0.025 0.000 2.681 214 S HA 0.230 4.700 4.470 -0.000 0.000 0.270 214 S C 0.183 174.667 174.600 -0.194 0.000 1.209 214 S CA -0.912 57.222 58.200 -0.109 0.000 0.988 214 S CB 0.335 63.472 63.200 -0.105 0.000 1.006 214 S HN 0.298 nan 8.310 nan 0.000 0.558 215 N N 0.130 118.608 118.700 -0.370 0.000 2.453 215 N HA 0.108 4.847 4.740 -0.000 0.000 0.253 215 N C -0.953 174.222 175.510 -0.558 0.000 1.252 215 N CA -0.277 52.413 53.050 -0.601 0.000 0.917 215 N CB 0.221 37.946 38.487 -1.270 0.000 1.117 215 N HN 0.237 nan 8.380 nan 0.000 0.442 216 V N 1.884 121.489 119.914 -0.516 0.000 2.370 216 V HA 0.153 4.272 4.120 -0.000 0.000 0.279 216 V C 1.032 176.940 176.094 -0.310 0.000 1.029 216 V CA -0.839 61.239 62.300 -0.370 0.000 0.870 216 V CB 0.913 32.526 31.823 -0.350 0.000 0.984 216 V HN 0.678 nan 8.190 nan 0.000 0.451 217 N N 2.432 121.010 118.700 -0.203 0.000 2.424 217 N HA 0.051 4.791 4.740 -0.000 0.000 0.178 217 N C 0.244 175.843 175.510 0.148 0.000 1.060 217 N CA 0.534 53.554 53.050 -0.051 0.000 0.901 217 N CB 0.428 38.883 38.487 -0.053 0.000 0.979 217 N HN 0.844 nan 8.380 nan 0.000 0.451 218 H N -0.772 118.286 119.070 -0.019 0.000 2.967 218 H HA 0.566 5.122 4.556 -0.000 0.000 0.318 218 H C -1.686 173.663 175.328 0.035 0.000 1.375 218 H CA -0.919 55.148 56.048 0.032 0.000 1.132 218 H CB 1.020 30.802 29.762 0.032 0.000 1.848 218 H HN -0.075 nan 8.280 nan 0.000 0.524 219 L N -0.135 120.638 121.223 -0.750 0.000 2.622 219 L HA 0.832 5.172 4.340 -0.000 0.000 0.258 219 L C -1.606 175.059 176.870 -0.342 0.000 0.996 219 L CA -0.669 53.975 54.840 -0.327 0.000 0.858 219 L CB 2.171 44.138 42.059 -0.153 0.000 1.449 219 L HN 0.558 nan 8.230 nan 0.000 0.411 220 S N 1.391 117.135 115.700 0.074 0.000 2.536 220 S HA 0.757 5.227 4.470 -0.000 0.000 0.271 220 S C -1.146 173.792 174.600 0.562 0.000 1.134 220 S CA -0.628 57.759 58.200 0.312 0.000 0.897 220 S CB 1.575 65.004 63.200 0.382 0.000 1.094 220 S HN 0.644 nan 8.310 nan 0.000 0.473 221 I N 3.647 124.459 120.570 0.403 0.000 2.377 221 I HA 0.345 4.515 4.170 -0.000 0.000 0.293 221 I C 0.506 176.569 176.117 -0.089 0.000 0.987 221 I CA -0.745 60.672 61.300 0.196 0.000 1.185 221 I CB 2.088 40.166 38.000 0.129 0.000 1.341 221 I HN 0.734 nan 8.210 nan 0.000 0.455 222 S N 5.085 120.411 115.700 -0.623 0.000 2.549 222 S HA 0.154 4.623 4.470 -0.000 0.000 0.283 222 S C -1.888 172.550 174.600 -0.269 0.000 1.320 222 S CA -0.955 56.738 58.200 -0.845 0.000 1.058 222 S CB 0.694 63.423 63.200 -0.784 0.000 0.882 222 S HN 0.433 nan 8.310 nan 0.000 0.498 223 P HA -0.167 nan 4.420 nan 0.000 0.218 223 P C 1.111 178.393 177.300 -0.029 0.000 1.146 223 P CA 1.167 64.231 63.100 -0.060 0.000 0.820 223 P CB -0.059 31.609 31.700 -0.054 0.000 0.778 224 N N -1.108 117.571 118.700 -0.035 0.000 2.223 224 N HA -0.100 4.640 4.740 -0.000 0.000 0.185 224 N C 1.419 176.976 175.510 0.079 0.000 1.016 224 N CA 1.801 54.873 53.050 0.037 0.000 0.863 224 N CB -0.660 37.859 38.487 0.053 0.000 0.983 224 N HN 0.177 nan 8.380 nan 0.000 0.429 225 G N 0.875 109.657 108.800 -0.031 0.000 2.182 225 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 225 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 225 G C 0.807 175.553 174.900 -0.257 0.000 1.042 225 G CA 0.674 45.697 45.100 -0.129 0.000 0.775 225 G HN 0.370 nan 8.290 nan 0.000 0.501 226 K N -1.671 118.624 120.400 -0.175 0.000 2.262 226 K HA 0.286 4.606 4.320 -0.000 0.000 0.200 226 K C 0.338 176.547 176.600 -0.651 0.000 1.058 226 K CA 0.771 56.819 56.287 -0.398 0.000 0.974 226 K CB 0.522 32.695 32.500 -0.544 0.000 0.910 226 K HN 0.474 nan 8.250 nan 0.000 0.484 227 Y N -0.116 120.162 120.300 -0.037 0.000 2.576 227 Y HA 0.506 5.056 4.550 -0.000 0.000 0.346 227 Y C -0.374 175.581 175.900 0.093 0.000 1.018 227 Y CA -1.167 56.961 58.100 0.047 0.000 1.050 227 Y CB 1.563 40.090 38.460 0.111 0.000 1.280 227 Y HN -0.214 nan 8.280 nan 0.000 0.474 228 I N 1.750 122.580 120.570 0.433 0.000 2.498 228 I HA 0.674 4.844 4.170 -0.000 0.000 0.290 228 I C -0.693 175.770 176.117 0.576 0.000 1.032 228 I CA -1.032 60.535 61.300 0.445 0.000 1.073 228 I CB 1.902 40.030 38.000 0.214 0.000 1.251 228 I HN 0.763 nan 8.210 nan 0.000 0.426 229 A N 4.310 127.458 122.820 0.547 0.000 2.301 229 A HA 0.854 5.174 4.320 -0.000 0.000 0.312 229 A C -0.390 177.334 177.584 0.233 0.000 1.182 229 A CA -0.267 51.957 52.037 0.312 0.000 0.826 229 A CB 0.810 19.765 19.000 -0.077 0.000 1.134 229 A HN 0.657 nan 8.150 nan 0.000 0.501 230 T N 0.854 115.584 114.554 0.294 0.000 2.916 230 T HA 0.751 5.101 4.350 -0.000 0.000 0.298 230 T C -0.063 174.848 174.700 0.353 0.000 1.031 230 T CA -0.010 62.239 62.100 0.249 0.000 0.993 230 T CB 1.935 70.968 68.868 0.274 0.000 1.045 230 T HN 1.402 nan 8.240 nan 0.000 0.454 231 G N 0.143 109.080 108.800 0.228 0.000 2.677 231 G HA2 0.796 4.756 3.960 -0.000 0.000 0.291 231 G HA3 0.796 4.756 3.960 -0.000 0.000 0.291 231 G C -0.637 174.321 174.900 0.097 0.000 1.435 231 G CA -0.025 45.236 45.100 0.269 0.000 0.826 231 G HN 1.021 nan 8.290 nan 0.000 0.491 232 G N -0.875 107.977 108.800 0.086 0.000 2.562 232 G HA2 0.352 4.312 3.960 -0.000 0.000 0.190 232 G HA3 0.352 4.312 3.960 -0.000 0.000 0.190 232 G C 0.350 175.208 174.900 -0.070 0.000 1.196 232 G CA -0.208 44.858 45.100 -0.057 0.000 0.986 232 G HN 0.598 nan 8.290 nan 0.000 0.512 233 K N 0.275 120.591 120.400 -0.141 0.000 2.360 233 K HA -0.052 4.268 4.320 -0.000 0.000 0.201 233 K C 1.625 178.185 176.600 -0.066 0.000 1.046 233 K CA 0.889 57.105 56.287 -0.119 0.000 0.945 233 K CB 0.018 32.419 32.500 -0.165 0.000 0.750 233 K HN 0.469 nan 8.250 nan 0.000 0.464 234 D N 1.454 121.840 120.400 -0.023 0.000 2.315 234 D HA -0.233 4.407 4.640 -0.000 0.000 0.211 234 D C 0.851 177.123 176.300 -0.045 0.000 0.977 234 D CA 1.061 55.053 54.000 -0.014 0.000 0.894 234 D CB 0.181 41.011 40.800 0.050 0.000 0.910 234 D HN 0.120 nan 8.370 nan 0.000 0.490 235 K N -0.998 119.381 120.400 -0.036 0.000 3.572 235 K HA -0.204 4.115 4.320 -0.000 0.000 0.306 235 K C -0.399 176.177 176.600 -0.040 0.000 1.286 235 K CA 1.214 57.478 56.287 -0.038 0.000 1.010 235 K CB -0.513 31.966 32.500 -0.034 0.000 1.268 235 K HN 0.166 nan 8.250 nan 0.000 0.438 236 K N 0.880 121.239 120.400 -0.068 0.000 2.207 236 K HA 0.408 4.728 4.320 -0.000 0.000 0.255 236 K C -0.731 175.815 176.600 -0.091 0.000 0.941 236 K CA -0.724 55.510 56.287 -0.089 0.000 0.825 236 K CB 1.745 34.157 32.500 -0.146 0.000 1.119 236 K HN 0.131 nan 8.250 nan 0.000 0.430 237 L N 4.142 125.329 121.223 -0.060 0.000 2.282 237 L HA 0.385 4.725 4.340 -0.000 0.000 0.288 237 L C -1.424 175.457 176.870 0.019 0.000 1.033 237 L CA -0.930 53.897 54.840 -0.023 0.000 0.807 237 L CB 0.665 42.641 42.059 -0.138 0.000 1.209 237 L HN 0.431 nan 8.230 nan 0.000 0.423 238 L N 6.140 127.427 121.223 0.107 0.000 2.346 238 L HA 0.586 4.925 4.340 -0.000 0.000 0.276 238 L C -0.650 176.349 176.870 0.216 0.000 1.006 238 L CA -0.138 54.757 54.840 0.092 0.000 0.817 238 L CB 1.735 43.930 42.059 0.227 0.000 1.272 238 L HN 0.492 nan 8.230 nan 0.000 0.421 239 I N 3.082 123.680 120.570 0.047 0.000 2.509 239 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 239 I C -1.372 174.781 176.117 0.060 0.000 1.020 239 I CA -0.551 60.886 61.300 0.227 0.000 1.088 239 I CB 1.711 39.853 38.000 0.237 0.000 1.267 239 I HN 0.556 nan 8.210 nan 0.000 0.430 240 W N 3.660 125.087 121.300 0.211 0.000 2.689 240 W HA 0.368 5.028 4.660 -0.000 0.000 0.340 240 W C -0.396 176.263 176.519 0.233 0.000 1.060 240 W CA -0.701 56.742 57.345 0.164 0.000 1.218 240 W CB 0.841 30.337 29.460 0.061 0.000 1.410 240 W HN 0.331 nan 8.180 nan 0.000 0.528 241 D N 1.820 122.459 120.400 0.397 0.000 2.274 241 D HA 0.233 4.873 4.640 -0.000 0.000 0.239 241 D C 0.812 177.112 176.300 -0.000 0.000 1.104 241 D CA -0.279 53.879 54.000 0.265 0.000 0.840 241 D CB 0.943 41.915 40.800 0.286 0.000 1.100 241 D HN 0.462 nan 8.370 nan 0.000 0.477 242 I N 2.966 123.430 120.570 -0.177 0.000 3.055 242 I HA -0.207 3.963 4.170 -0.000 0.000 0.277 242 I C 1.050 177.015 176.117 -0.254 0.000 1.306 242 I CA 0.596 61.708 61.300 -0.314 0.000 1.426 242 I CB -0.321 37.459 38.000 -0.366 0.000 1.081 242 I HN 0.504 nan 8.210 nan 0.000 0.502 243 L N -0.871 120.287 121.223 -0.108 0.000 2.613 243 L HA 0.182 4.522 4.340 -0.000 0.000 0.200 243 L C 1.073 177.928 176.870 -0.025 0.000 1.467 243 L CA -0.440 54.380 54.840 -0.033 0.000 2.933 243 L CB -0.412 41.661 42.059 0.024 0.000 2.750 243 L HN 0.008 nan 8.230 nan 0.000 0.990 244 N N 1.637 120.351 118.700 0.024 0.000 2.417 244 N HA 0.010 4.750 4.740 -0.000 0.000 0.272 244 N C -0.502 174.971 175.510 -0.062 0.000 1.304 244 N CA 0.469 53.517 53.050 -0.004 0.000 0.906 244 N CB 0.384 38.925 38.487 0.090 0.000 1.135 244 N HN 0.290 nan 8.380 nan 0.000 0.483 245 L N 3.049 124.159 121.223 -0.189 0.000 3.218 245 L HA 0.163 4.503 4.340 -0.000 0.000 0.279 245 L C 1.017 177.514 176.870 -0.621 0.000 1.287 245 L CA -0.064 54.622 54.840 -0.256 0.000 1.024 245 L CB 0.403 42.335 42.059 -0.212 0.000 1.409 245 L HN 0.384 nan 8.230 nan 0.000 0.580 246 T N -1.033 113.048 114.554 -0.788 0.000 3.129 246 T HA 0.138 4.488 4.350 -0.000 0.000 0.251 246 T C -0.482 173.880 174.700 -0.565 0.000 1.117 246 T CA 0.328 61.988 62.100 -0.734 0.000 1.034 246 T CB -0.328 68.104 68.868 -0.726 0.000 0.968 246 T HN 0.275 nan 8.240 nan 0.000 0.526 247 Y N -2.007 118.245 120.300 -0.079 0.000 2.583 247 Y HA 0.469 5.019 4.550 -0.000 0.000 0.330 247 Y C -3.381 172.302 175.900 -0.362 0.000 1.185 247 Y CA -4.004 54.010 58.100 -0.144 0.000 1.107 247 Y CB -0.320 38.088 38.460 -0.087 0.000 1.344 247 Y HN -0.265 nan 8.280 nan 0.000 0.463 248 P HA 0.054 nan 4.420 nan 0.000 0.267 248 P C 0.064 177.200 177.300 -0.274 0.000 1.205 248 P CA 0.085 62.749 63.100 -0.726 0.000 0.765 248 P CB 1.746 32.875 31.700 -0.953 0.000 0.828 249 Q N 2.055 121.776 119.800 -0.133 0.000 2.443 249 Q HA -0.117 4.223 4.340 -0.000 0.000 0.213 249 Q C 0.284 176.218 176.000 -0.109 0.000 0.982 249 Q CA 1.470 57.254 55.803 -0.032 0.000 0.894 249 Q CB -0.109 28.689 28.738 0.099 0.000 0.947 249 Q HN 0.322 nan 8.270 nan 0.000 0.480 250 R N -0.709 119.689 120.500 -0.169 0.000 2.907 250 R HA 0.154 4.494 4.340 -0.000 0.000 0.246 250 R C -2.136 173.985 176.300 -0.298 0.000 1.082 250 R CA -0.221 55.742 56.100 -0.229 0.000 1.003 250 R CB 0.503 30.757 30.300 -0.076 0.000 1.261 250 R HN 0.188 nan 8.270 nan 0.000 0.474 251 E N 3.952 123.845 120.200 -0.511 0.000 2.275 251 E HA 0.660 5.010 4.350 -0.000 0.000 0.270 251 E C -1.409 174.830 176.600 -0.602 0.000 0.882 251 E CA -0.637 55.522 56.400 -0.403 0.000 0.758 251 E CB 1.459 30.992 29.700 -0.279 0.000 1.195 251 E HN 0.232 nan 8.360 nan 0.000 0.419 252 F N 0.964 120.876 119.950 -0.062 0.000 2.611 252 F HA 0.441 4.968 4.527 -0.000 0.000 0.324 252 F C -0.237 175.558 175.800 -0.007 0.000 1.061 252 F CA -1.021 56.997 58.000 0.030 0.000 0.954 252 F CB 1.945 41.000 39.000 0.092 0.000 1.301 252 F HN 0.445 nan 8.300 nan 0.000 0.482 253 D N 1.337 121.917 120.400 0.300 0.000 2.462 253 D HA 0.511 5.151 4.640 -0.000 0.000 0.245 253 D C -1.262 175.168 176.300 0.217 0.000 1.122 253 D CA -0.110 53.983 54.000 0.157 0.000 0.864 253 D CB 1.564 42.418 40.800 0.090 0.000 1.098 253 D HN 0.656 nan 8.370 nan 0.000 0.541 254 A N 2.472 125.373 122.820 0.136 0.000 2.274 254 A HA 0.635 4.955 4.320 -0.000 0.000 0.309 254 A C 0.812 178.437 177.584 0.069 0.000 1.226 254 A CA -0.441 51.692 52.037 0.159 0.000 0.853 254 A CB 0.908 19.947 19.000 0.066 0.000 1.146 254 A HN 0.528 nan 8.150 nan 0.000 0.518 255 G N 2.714 111.554 108.800 0.066 0.000 2.138 255 G HA2 0.486 4.446 3.960 -0.000 0.000 0.256 255 G HA3 0.486 4.446 3.960 -0.000 0.000 0.256 255 G C 0.603 175.504 174.900 0.002 0.000 1.141 255 G CA 1.117 46.233 45.100 0.026 0.000 0.967 255 G HN 2.622 nan 8.290 nan 0.000 0.435 256 S N 0.996 116.690 115.700 -0.009 0.000 3.880 256 S HA -0.210 4.260 4.470 -0.000 0.000 0.639 256 S C 0.198 174.775 174.600 -0.039 0.000 1.856 256 S CA 0.283 58.467 58.200 -0.026 0.000 2.023 256 S CB -1.646 61.535 63.200 -0.032 0.000 0.328 256 S HN 1.476 nan 8.310 nan 0.000 1.793 257 T N 1.637 116.159 114.554 -0.054 0.000 2.918 257 T HA 0.511 4.861 4.350 -0.000 0.000 0.302 257 T C 0.468 175.120 174.700 -0.081 0.000 1.045 257 T CA 0.258 62.318 62.100 -0.068 0.000 1.114 257 T CB -0.189 68.632 68.868 -0.079 0.000 0.965 257 T HN 0.563 nan 8.240 nan 0.000 0.540 258 I N 3.478 124.004 120.570 -0.073 0.000 2.353 258 I HA 0.267 4.437 4.170 -0.000 0.000 0.293 258 I C 0.881 176.952 176.117 -0.076 0.000 0.992 258 I CA -0.687 60.568 61.300 -0.075 0.000 1.268 258 I CB 1.179 39.151 38.000 -0.046 0.000 1.387 258 I HN 0.637 nan 8.210 nan 0.000 0.478 259 N N 4.045 122.684 118.700 -0.102 0.000 2.510 259 N HA 0.091 4.831 4.740 -0.000 0.000 0.186 259 N C 0.022 175.475 175.510 -0.096 0.000 1.051 259 N CA 0.238 53.231 53.050 -0.095 0.000 0.877 259 N CB 0.516 38.908 38.487 -0.158 0.000 1.183 259 N HN 0.553 nan 8.380 nan 0.000 0.443 260 Q N 0.612 120.323 119.800 -0.148 0.000 2.315 260 Q HA 0.527 4.867 4.340 -0.000 0.000 0.273 260 Q C -0.980 174.969 176.000 -0.084 0.000 1.053 260 Q CA -0.271 55.384 55.803 -0.246 0.000 0.817 260 Q CB 3.102 31.642 28.738 -0.331 0.000 1.326 260 Q HN 0.133 nan 8.270 nan 0.000 0.423 261 I N 0.574 121.216 120.570 0.119 0.000 2.499 261 I HA 0.813 4.983 4.170 -0.000 0.000 0.288 261 I C -0.709 175.460 176.117 0.087 0.000 1.048 261 I CA -0.978 60.351 61.300 0.049 0.000 1.062 261 I CB 2.159 40.177 38.000 0.030 0.000 1.238 261 I HN 0.558 nan 8.210 nan 0.000 0.426 262 A N 5.757 128.587 122.820 0.017 0.000 2.429 262 A HA 0.780 5.100 4.320 -0.000 0.000 0.289 262 A C -0.911 176.888 177.584 0.358 0.000 1.043 262 A CA -0.413 51.746 52.037 0.204 0.000 0.722 262 A CB 0.675 19.803 19.000 0.213 0.000 1.243 262 A HN 0.488 nan 8.150 nan 0.000 0.415 263 F N 1.429 121.573 119.950 0.322 0.000 2.435 263 F HA 0.244 4.771 4.527 -0.000 0.000 0.316 263 F C 1.266 177.097 175.800 0.051 0.000 1.220 263 F CA -0.063 58.059 58.000 0.204 0.000 1.241 263 F CB 0.609 39.667 39.000 0.096 0.000 1.234 263 F HN 0.514 nan 8.300 nan 0.000 0.569 264 N N 2.580 121.156 118.700 -0.207 0.000 2.529 264 N HA 0.120 4.860 4.740 -0.000 0.000 0.278 264 N C -1.621 173.598 175.510 -0.486 0.000 1.146 264 N CA -1.257 51.210 53.050 -0.971 0.000 0.980 264 N CB 1.230 38.993 38.487 -1.207 0.000 1.124 264 N HN 0.236 nan 8.380 nan 0.000 0.458 265 P HA -0.080 nan 4.420 nan 0.000 0.234 265 P C -0.179 176.981 177.300 -0.233 0.000 1.162 265 P CA 1.423 64.382 63.100 -0.235 0.000 0.759 265 P CB 0.641 32.230 31.700 -0.184 0.000 0.813 266 K N -2.528 117.673 120.400 -0.331 0.000 2.979 266 K HA 0.086 4.406 4.320 -0.000 0.000 0.274 266 K C 1.464 177.850 176.600 -0.356 0.000 2.540 266 K CA -0.328 55.792 56.287 -0.278 0.000 1.434 266 K CB -0.870 31.477 32.500 -0.255 0.000 2.788 266 K HN -0.238 nan 8.250 nan 0.000 0.378 267 L N 2.328 123.230 121.223 -0.535 0.000 2.318 267 L HA -0.336 4.004 4.340 -0.000 0.000 0.227 267 L C 0.184 176.690 176.870 -0.607 0.000 1.110 267 L CA 2.214 56.603 54.840 -0.752 0.000 0.840 267 L CB -1.036 40.169 42.059 -1.423 0.000 0.913 267 L HN 0.514 nan 8.230 nan 0.000 0.451 268 Q N -3.032 116.501 119.800 -0.446 0.000 2.433 268 Q HA -0.172 4.168 4.340 -0.000 0.000 0.281 268 Q C -1.158 174.976 176.000 0.223 0.000 1.201 268 Q CA 0.379 56.137 55.803 -0.075 0.000 0.824 268 Q CB -1.458 27.292 28.738 0.020 0.000 1.193 268 Q HN 0.522 nan 8.270 nan 0.000 0.455 269 W N -0.420 120.847 121.300 -0.056 0.000 2.975 269 W HA 0.738 5.398 4.660 -0.000 0.000 0.342 269 W C -0.103 176.434 176.519 0.031 0.000 1.168 269 W CA -0.926 56.404 57.345 -0.026 0.000 1.141 269 W CB 0.684 30.095 29.460 -0.083 0.000 1.445 269 W HN -0.104 nan 8.180 nan 0.000 0.560 270 V N 1.843 121.909 119.914 0.255 0.000 2.448 270 V HA 0.728 4.848 4.120 -0.000 0.000 0.295 270 V C -0.059 176.127 176.094 0.154 0.000 1.025 270 V CA -1.132 61.194 62.300 0.042 0.000 0.859 270 V CB 0.936 32.594 31.823 -0.274 0.000 0.988 270 V HN 0.597 nan 8.190 nan 0.000 0.431 271 A N 4.830 127.784 122.820 0.223 0.000 2.276 271 A HA 0.808 5.127 4.320 -0.000 0.000 0.316 271 A C -0.627 176.923 177.584 -0.057 0.000 1.229 271 A CA -0.448 51.666 52.037 0.128 0.000 0.851 271 A CB 1.017 20.006 19.000 -0.018 0.000 1.165 271 A HN 0.685 nan 8.150 nan 0.000 0.513 272 V N 2.164 122.031 119.914 -0.079 0.000 2.417 272 V HA 0.619 4.739 4.120 -0.000 0.000 0.291 272 V C 0.829 176.845 176.094 -0.131 0.000 1.024 272 V CA -0.273 61.947 62.300 -0.134 0.000 0.861 272 V CB 1.785 33.487 31.823 -0.203 0.000 0.985 272 V HN 1.075 nan 8.190 nan 0.000 0.436 273 G N 2.070 110.774 108.800 -0.160 0.000 2.404 273 G HA2 0.500 4.460 3.960 -0.000 0.000 0.316 273 G HA3 0.500 4.460 3.960 -0.000 0.000 0.316 273 G C -0.200 174.584 174.900 -0.194 0.000 1.074 273 G CA -0.054 44.920 45.100 -0.209 0.000 0.989 273 G HN 0.648 nan 8.290 nan 0.000 0.430 274 T N 0.623 115.067 114.554 -0.184 0.000 2.870 274 T HA 0.280 4.630 4.350 -0.000 0.000 0.277 274 T C 0.965 175.549 174.700 -0.193 0.000 1.000 274 T CA -0.615 61.394 62.100 -0.152 0.000 0.982 274 T CB 1.274 70.090 68.868 -0.087 0.000 1.249 274 T HN 0.338 nan 8.240 nan 0.000 0.589 275 D N 0.412 120.724 120.400 -0.146 0.000 2.183 275 D HA -0.080 4.560 4.640 -0.000 0.000 0.203 275 D C 1.990 178.228 176.300 -0.103 0.000 0.969 275 D CA 0.966 54.878 54.000 -0.147 0.000 0.842 275 D CB 0.233 40.974 40.800 -0.098 0.000 0.957 275 D HN 0.402 nan 8.370 nan 0.000 0.484 276 Q N 0.424 120.185 119.800 -0.064 0.000 1.856 276 Q HA 0.035 4.375 4.340 -0.000 0.000 0.228 276 Q C 1.583 177.584 176.000 0.001 0.000 0.987 276 Q CA 1.392 57.183 55.803 -0.020 0.000 0.873 276 Q CB -0.641 28.090 28.738 -0.010 0.000 0.928 276 Q HN 0.327 nan 8.270 nan 0.000 0.425 277 G N -1.305 107.483 108.800 -0.019 0.000 3.008 277 G HA2 0.447 4.407 3.960 -0.000 0.000 0.148 277 G HA3 0.447 4.407 3.960 -0.000 0.000 0.148 277 G C -1.485 173.374 174.900 -0.069 0.000 1.184 277 G CA -0.154 44.956 45.100 0.017 0.000 1.087 277 G HN 0.096 nan 8.290 nan 0.000 0.602 278 V N 1.420 121.297 119.914 -0.061 0.000 2.487 278 V HA 0.508 4.628 4.120 -0.000 0.000 0.298 278 V C -0.753 175.332 176.094 -0.014 0.000 1.028 278 V CA -0.755 61.495 62.300 -0.083 0.000 0.860 278 V CB 1.500 33.231 31.823 -0.154 0.000 0.991 278 V HN 0.525 nan 8.190 nan 0.000 0.427 279 K N 5.599 126.035 120.400 0.060 0.000 2.307 279 K HA 0.653 4.973 4.320 -0.000 0.000 0.263 279 K C -1.068 175.715 176.600 0.306 0.000 0.973 279 K CA -0.472 55.923 56.287 0.180 0.000 0.846 279 K CB 2.273 34.978 32.500 0.342 0.000 1.100 279 K HN 0.525 nan 8.250 nan 0.000 0.438 280 I N 3.960 124.663 120.570 0.223 0.000 2.336 280 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 280 I C -0.466 175.747 176.117 0.160 0.000 0.991 280 I CA -0.675 60.792 61.300 0.277 0.000 1.227 280 I CB 0.491 38.654 38.000 0.271 0.000 1.366 280 I HN 0.352 nan 8.210 nan 0.000 0.466 281 F N 4.121 123.942 119.950 -0.215 0.000 2.518 281 F HA 0.494 5.021 4.527 -0.000 0.000 0.338 281 F C 0.359 175.969 175.800 -0.318 0.000 1.065 281 F CA -1.101 56.666 58.000 -0.389 0.000 1.012 281 F CB 0.816 39.352 39.000 -0.774 0.000 1.297 281 F HN 0.340 nan 8.300 nan 0.000 0.489 282 N N 1.006 119.617 118.700 -0.147 0.000 2.295 282 N HA 0.235 4.975 4.740 -0.000 0.000 0.293 282 N C -0.124 175.430 175.510 0.073 0.000 1.040 282 N CA -0.330 52.681 53.050 -0.065 0.000 0.840 282 N CB 1.929 40.292 38.487 -0.206 0.000 1.468 282 N HN 0.601 nan 8.380 nan 0.000 0.478 283 L N 3.839 125.152 121.223 0.151 0.000 2.509 283 L HA 0.201 4.541 4.340 -0.000 0.000 0.222 283 L C 1.722 178.663 176.870 0.118 0.000 1.123 283 L CA 0.860 55.800 54.840 0.167 0.000 0.856 283 L CB -0.115 42.020 42.059 0.127 0.000 0.985 283 L HN 0.581 nan 8.230 nan 0.000 0.456 284 M N -0.916 118.750 119.600 0.111 0.000 2.086 284 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 284 M C 1.397 177.733 176.300 0.060 0.000 1.067 284 M CA 1.360 56.710 55.300 0.083 0.000 1.116 284 M CB -1.889 30.766 32.600 0.092 0.000 1.348 284 M HN 0.205 nan 8.290 nan 0.000 0.407 285 T N 0.146 114.732 114.554 0.052 0.000 3.367 285 T HA 0.181 4.531 4.350 -0.000 0.000 0.330 285 T C 0.926 175.669 174.700 0.071 0.000 1.269 285 T CA -0.286 61.838 62.100 0.040 0.000 0.912 285 T CB 0.397 69.270 68.868 0.008 0.000 2.087 285 T HN 0.331 nan 8.240 nan 0.000 0.562 286 Q N -0.653 119.187 119.800 0.066 0.000 1.950 286 Q HA 0.247 4.587 4.340 -0.000 0.000 0.207 286 Q C 0.469 176.517 176.000 0.081 0.000 0.813 286 Q CA -0.142 55.706 55.803 0.076 0.000 0.989 286 Q CB 0.909 29.656 28.738 0.016 0.000 1.241 286 Q HN 0.490 nan 8.270 nan 0.000 0.418 287 S N 0.717 116.461 115.700 0.074 0.000 2.459 287 S HA 0.090 4.560 4.470 -0.000 0.000 0.231 287 S C 0.947 175.603 174.600 0.093 0.000 1.353 287 S CA 0.668 58.881 58.200 0.021 0.000 0.988 287 S CB 0.422 63.584 63.200 -0.064 0.000 0.860 287 S HN 0.197 nan 8.310 nan 0.000 0.494 288 K N -0.695 119.685 120.400 -0.034 0.000 2.612 288 K HA 0.360 4.680 4.320 -0.000 0.000 0.199 288 K C -0.427 175.856 176.600 -0.528 0.000 1.520 288 K CA 0.596 56.880 56.287 -0.006 0.000 1.039 288 K CB 0.886 33.422 32.500 0.061 0.000 1.286 288 K HN 0.566 nan 8.250 nan 0.000 0.622 289 A N 1.114 123.538 122.820 -0.659 0.000 2.898 289 A HA 0.317 4.637 4.320 -0.000 0.000 0.192 289 A C -2.264 174.983 177.584 -0.562 0.000 1.090 289 A CA -0.342 51.159 52.037 -0.894 0.000 1.273 289 A CB 0.081 18.781 19.000 -0.500 0.000 1.224 289 A HN -0.137 nan 8.150 nan 0.000 0.561 290 P HA -0.235 nan 4.420 nan 0.000 0.233 290 P C 0.469 177.604 177.300 -0.276 0.000 1.146 290 P CA 2.374 65.258 63.100 -0.361 0.000 0.931 290 P CB 0.154 31.592 31.700 -0.436 0.000 0.777 291 V N -4.203 115.565 119.914 -0.244 0.000 3.181 291 V HA 0.578 4.698 4.120 -0.000 0.000 0.308 291 V C -0.770 175.272 176.094 -0.088 0.000 1.214 291 V CA -0.712 61.519 62.300 -0.115 0.000 1.053 291 V CB 2.690 34.522 31.823 0.016 0.000 1.069 291 V HN 0.037 nan 8.190 nan 0.000 0.441 292 C N 1.298 120.569 119.300 -0.048 0.000 3.050 292 C HA 0.678 5.138 4.460 -0.000 0.000 0.416 292 C C -0.583 174.393 174.990 -0.023 0.000 0.994 292 C CA 0.057 59.054 59.018 -0.034 0.000 1.222 292 C CB 0.673 28.382 27.740 -0.052 0.000 1.612 292 C HN 1.047 nan 8.230 nan 0.000 0.550 293 T N 6.388 120.924 114.554 -0.030 0.000 2.886 293 T HA 0.562 4.912 4.350 -0.000 0.000 0.292 293 T C 0.471 175.165 174.700 -0.010 0.000 1.012 293 T CA -0.346 61.742 62.100 -0.020 0.000 0.982 293 T CB 1.503 70.332 68.868 -0.064 0.000 1.018 293 T HN 0.588 nan 8.240 nan 0.000 0.451 294 I N 0.009 120.599 120.570 0.033 0.000 4.592 294 I HA 0.131 4.301 4.170 -0.000 0.000 0.329 294 I C 0.266 176.432 176.117 0.083 0.000 1.309 294 I CA -0.254 61.087 61.300 0.068 0.000 1.243 294 I CB 0.458 38.485 38.000 0.045 0.000 1.241 294 I HN 0.490 nan 8.210 nan 0.000 0.434 295 E N 3.781 124.019 120.200 0.063 0.000 3.254 295 E HA -0.045 4.305 4.350 -0.000 0.000 0.221 295 E C 0.035 176.622 176.600 -0.021 0.000 1.079 295 E CA 0.326 56.751 56.400 0.042 0.000 0.921 295 E CB -0.171 29.579 29.700 0.084 0.000 0.947 295 E HN 0.351 nan 8.360 nan 0.000 0.554 296 A N 3.613 126.415 122.820 -0.030 0.000 2.446 296 A HA 0.493 4.813 4.320 -0.000 0.000 0.282 296 A C 0.123 177.683 177.584 -0.039 0.000 1.102 296 A CA -0.669 51.309 52.037 -0.099 0.000 0.737 296 A CB 0.763 19.767 19.000 0.007 0.000 1.212 296 A HN 0.496 nan 8.150 nan 0.000 0.434 297 E N 2.162 122.326 120.200 -0.061 0.000 3.194 297 E HA 0.063 4.413 4.350 -0.000 0.000 0.114 297 E C -2.439 174.141 176.600 -0.034 0.000 0.882 297 E CA -0.530 55.853 56.400 -0.028 0.000 1.545 297 E CB -0.240 29.448 29.700 -0.020 0.000 0.986 297 E HN 0.391 nan 8.360 nan 0.000 0.357 298 P HA -0.052 nan 4.420 nan 0.000 0.214 298 P C 1.456 178.749 177.300 -0.012 0.000 1.162 298 P CA 0.759 63.834 63.100 -0.040 0.000 0.874 298 P CB 0.218 31.889 31.700 -0.049 0.000 0.784 299 I N 0.219 120.795 120.570 0.011 0.000 2.546 299 I HA -0.099 4.071 4.170 -0.000 0.000 0.255 299 I C 1.972 178.102 176.117 0.022 0.000 1.163 299 I CA 1.364 62.680 61.300 0.027 0.000 1.457 299 I CB -2.092 35.937 38.000 0.049 0.000 1.092 299 I HN -0.003 nan 8.210 nan 0.000 0.434 300 T N 1.102 115.666 114.554 0.017 0.000 2.918 300 T HA -0.188 4.162 4.350 -0.000 0.000 0.271 300 T C 1.597 176.302 174.700 0.008 0.000 1.104 300 T CA 1.083 63.193 62.100 0.016 0.000 1.114 300 T CB -0.275 68.600 68.868 0.011 0.000 0.855 300 T HN 0.369 nan 8.240 nan 0.000 0.518 301 K N 1.052 121.453 120.400 0.002 0.000 2.476 301 K HA 0.318 4.638 4.320 -0.000 0.000 0.196 301 K C 0.706 177.309 176.600 0.004 0.000 1.025 301 K CA -0.291 55.995 56.287 -0.002 0.000 1.138 301 K CB 0.271 32.764 32.500 -0.013 0.000 0.860 301 K HN 0.204 nan 8.250 nan 0.000 0.515 302 A N 2.265 125.092 122.820 0.011 0.000 2.785 302 A HA 0.020 4.340 4.320 -0.000 0.000 0.294 302 A C -0.500 177.092 177.584 0.013 0.000 1.597 302 A CA -0.138 51.908 52.037 0.015 0.000 1.283 302 A CB -0.631 18.382 19.000 0.022 0.000 1.088 302 A HN 0.314 nan 8.150 nan 0.000 0.568 303 E N 1.112 121.318 120.200 0.009 0.000 1.517 303 E HA -0.008 4.342 4.350 -0.000 0.000 0.274 303 E C 1.356 177.962 176.600 0.010 0.000 0.503 303 E CA 1.515 57.920 56.400 0.008 0.000 0.958 303 E CB -0.885 28.820 29.700 0.007 0.000 0.809 303 E HN 1.186 nan 8.360 nan 0.000 0.336 304 G N 1.561 110.368 108.800 0.011 0.000 2.436 304 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.204 304 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.204 304 G C -0.161 174.749 174.900 0.016 0.000 1.026 304 G CA -0.571 44.536 45.100 0.013 0.000 0.658 304 G HN 0.312 nan 8.290 nan 0.000 0.499 305 Q N 1.109 120.920 119.800 0.019 0.000 2.337 305 Q HA 0.477 4.817 4.340 -0.000 0.000 0.255 305 Q C -0.289 175.725 176.000 0.025 0.000 0.997 305 Q CA 0.134 55.951 55.803 0.024 0.000 0.925 305 Q CB 1.499 30.253 28.738 0.027 0.000 1.212 305 Q HN 0.585 nan 8.270 nan 0.000 0.436 306 K N 1.323 121.739 120.400 0.026 0.000 2.604 306 K HA 0.427 4.747 4.320 -0.000 0.000 0.247 306 K C -0.398 176.223 176.600 0.034 0.000 0.956 306 K CA -0.468 55.835 56.287 0.026 0.000 0.896 306 K CB 0.906 33.418 32.500 0.020 0.000 1.131 306 K HN 0.677 nan 8.250 nan 0.000 0.440 307 G N 4.629 113.454 108.800 0.041 0.000 3.286 307 G HA2 0.077 4.037 3.960 -0.000 0.000 0.303 307 G HA3 0.077 4.037 3.960 -0.000 0.000 0.303 307 G C 0.402 175.331 174.900 0.047 0.000 0.974 307 G CA -0.436 44.694 45.100 0.051 0.000 1.635 307 G HN 0.797 nan 8.290 nan 0.000 0.535 308 K N 0.946 121.369 120.400 0.038 0.000 2.346 308 K HA -0.258 4.062 4.320 -0.000 0.000 0.215 308 K C 0.254 176.879 176.600 0.042 0.000 0.710 308 K CA 1.633 57.940 56.287 0.034 0.000 0.941 308 K CB -0.210 32.308 32.500 0.030 0.000 0.509 308 K HN 0.366 nan 8.250 nan 0.000 0.900 309 N N 1.770 120.499 118.700 0.047 0.000 2.621 309 N HA 0.231 4.971 4.740 -0.000 0.000 0.237 309 N C -2.639 172.919 175.510 0.081 0.000 0.997 309 N CA -1.133 51.956 53.050 0.065 0.000 0.918 309 N CB 1.405 39.923 38.487 0.051 0.000 1.122 309 N HN 0.186 nan 8.380 nan 0.000 0.510 310 P HA 0.084 nan 4.420 nan 0.000 0.271 310 P C -0.511 176.864 177.300 0.124 0.000 1.226 310 P CA -0.129 63.052 63.100 0.136 0.000 0.765 310 P CB 0.962 32.783 31.700 0.201 0.000 0.835 311 Q N 1.548 121.280 119.800 -0.112 0.000 2.373 311 Q HA 0.242 4.582 4.340 -0.000 0.000 0.255 311 Q C 0.480 176.067 176.000 -0.689 0.000 0.980 311 Q CA -0.304 55.307 55.803 -0.321 0.000 0.882 311 Q CB 0.113 28.659 28.738 -0.320 0.000 1.249 311 Q HN 0.588 nan 8.270 nan 0.000 0.438 312 C N 0.103 118.760 119.300 -1.073 0.000 2.539 312 C HA 0.497 4.957 4.460 -0.000 0.000 0.392 312 C C 1.035 175.588 174.990 -0.729 0.000 1.269 312 C CA -0.329 57.804 59.018 -1.473 0.000 2.250 312 C CB 0.424 27.202 27.740 -1.603 0.000 2.584 312 C HN 0.917 nan 8.230 nan 0.000 0.589 313 T N 0.622 114.854 114.554 -0.537 0.000 2.985 313 T HA 0.260 4.609 4.350 -0.000 0.000 0.254 313 T C 0.358 174.927 174.700 -0.219 0.000 1.021 313 T CA 0.126 62.023 62.100 -0.339 0.000 0.957 313 T CB -0.034 68.679 68.868 -0.259 0.000 1.047 313 T HN 0.785 nan 8.240 nan 0.000 0.511 314 S N 0.633 116.204 115.700 -0.215 0.000 2.537 314 S HA 0.669 5.139 4.470 -0.000 0.000 0.271 314 S C -1.671 172.844 174.600 -0.142 0.000 1.148 314 S CA -0.903 57.207 58.200 -0.150 0.000 0.868 314 S CB 1.763 64.926 63.200 -0.062 0.000 1.115 314 S HN 0.211 nan 8.310 nan 0.000 0.461 315 L N 1.615 122.742 121.223 -0.160 0.000 2.408 315 L HA 0.959 5.299 4.340 -0.000 0.000 0.268 315 L C -0.653 176.105 176.870 -0.185 0.000 0.986 315 L CA -0.828 53.884 54.840 -0.214 0.000 0.820 315 L CB 1.925 43.805 42.059 -0.297 0.000 1.303 315 L HN 0.832 nan 8.230 nan 0.000 0.411 316 A N 2.250 124.933 122.820 -0.227 0.000 2.518 316 A HA 0.584 4.904 4.320 -0.000 0.000 0.295 316 A C -1.854 175.658 177.584 -0.120 0.000 1.052 316 A CA -0.597 51.384 52.037 -0.094 0.000 0.824 316 A CB 0.504 19.588 19.000 0.140 0.000 1.325 316 A HN 0.628 nan 8.150 nan 0.000 0.394 317 W N 2.887 124.200 121.300 0.021 0.000 2.253 317 W HA 0.511 5.171 4.660 -0.000 0.000 0.348 317 W C 0.991 177.507 176.519 -0.004 0.000 1.229 317 W CA -0.219 57.075 57.345 -0.086 0.000 1.335 317 W CB 0.635 30.029 29.460 -0.110 0.000 1.165 317 W HN 0.787 nan 8.180 nan 0.000 0.631 318 N N 0.553 119.381 118.700 0.213 0.000 2.413 318 N HA 0.273 5.013 4.740 -0.000 0.000 0.266 318 N C 0.994 176.592 175.510 0.147 0.000 1.238 318 N CA 0.276 53.465 53.050 0.233 0.000 0.972 318 N CB 0.645 39.274 38.487 0.236 0.000 1.210 318 N HN 0.575 nan 8.380 nan 0.000 0.547 319 A N 1.170 124.061 122.820 0.119 0.000 1.887 319 A HA -0.271 4.049 4.320 -0.000 0.000 0.225 319 A C 2.377 179.958 177.584 -0.005 0.000 1.464 319 A CA 2.642 54.707 52.037 0.047 0.000 0.717 319 A CB -1.457 17.586 19.000 0.071 0.000 0.848 319 A HN 0.705 nan 8.150 nan 0.000 0.477 320 L N -2.103 119.120 121.223 0.001 0.000 2.012 320 L HA 0.015 4.355 4.340 -0.000 0.000 0.210 320 L C 1.980 178.768 176.870 -0.136 0.000 1.073 320 L CA 1.298 56.108 54.840 -0.050 0.000 0.748 320 L CB -0.821 41.225 42.059 -0.022 0.000 0.891 320 L HN 0.894 nan 8.230 nan 0.000 0.431 321 G N -1.249 107.472 108.800 -0.132 0.000 2.147 321 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.128 321 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.128 321 G C 0.690 175.422 174.900 -0.280 0.000 1.026 321 G CA 0.157 45.066 45.100 -0.317 0.000 0.693 321 G HN 0.259 nan 8.290 nan 0.000 0.499 322 K N -0.033 120.319 120.400 -0.080 0.000 2.108 322 K HA 0.167 4.487 4.320 -0.000 0.000 0.204 322 K C 1.192 177.866 176.600 0.124 0.000 1.036 322 K CA 0.505 56.794 56.287 0.003 0.000 0.965 322 K CB 0.144 32.666 32.500 0.036 0.000 0.804 322 K HN 0.320 nan 8.250 nan 0.000 0.454 323 K N 1.289 121.734 120.400 0.075 0.000 2.168 323 K HA 0.254 4.574 4.320 -0.000 0.000 0.258 323 K C -0.683 175.855 176.600 -0.103 0.000 1.010 323 K CA -0.377 55.880 56.287 -0.050 0.000 0.929 323 K CB 0.663 33.051 32.500 -0.188 0.000 0.998 323 K HN -0.098 nan 8.250 nan 0.000 0.479 324 L N 2.407 123.455 121.223 -0.293 0.000 2.470 324 L HA 0.464 4.804 4.340 -0.000 0.000 0.268 324 L C -1.854 174.732 176.870 -0.473 0.000 0.964 324 L CA -0.439 54.172 54.840 -0.381 0.000 0.839 324 L CB 1.090 43.074 42.059 -0.125 0.000 1.276 324 L HN 0.443 nan 8.230 nan 0.000 0.403 325 F N 3.624 123.531 119.950 -0.072 0.000 2.492 325 F HA 0.884 5.411 4.527 -0.000 0.000 0.327 325 F C 0.389 176.150 175.800 -0.066 0.000 1.079 325 F CA -0.582 57.404 58.000 -0.023 0.000 0.967 325 F CB 2.092 41.080 39.000 -0.020 0.000 1.169 325 F HN 0.638 nan 8.300 nan 0.000 0.472 326 A N 1.246 124.217 122.820 0.252 0.000 2.402 326 A HA 0.693 5.013 4.320 -0.000 0.000 0.291 326 A C -0.367 177.437 177.584 0.366 0.000 1.051 326 A CA -0.550 51.622 52.037 0.225 0.000 0.716 326 A CB 0.726 19.921 19.000 0.325 0.000 1.223 326 A HN 0.969 nan 8.150 nan 0.000 0.425 327 G N 1.008 109.919 108.800 0.185 0.000 2.372 327 G HA2 0.580 4.540 3.960 -0.000 0.000 0.283 327 G HA3 0.580 4.540 3.960 -0.000 0.000 0.283 327 G C -0.776 174.229 174.900 0.175 0.000 1.177 327 G CA -0.107 45.114 45.100 0.201 0.000 0.842 327 G HN 0.380 nan 8.290 nan 0.000 0.503 328 F N -0.394 119.529 119.950 -0.045 0.000 2.671 328 F HA 0.451 4.978 4.527 -0.000 0.000 0.373 328 F C 1.930 177.655 175.800 -0.125 0.000 1.122 328 F CA -0.843 57.098 58.000 -0.098 0.000 1.082 328 F CB 1.021 39.990 39.000 -0.052 0.000 1.399 328 F HN 0.448 nan 8.300 nan 0.000 0.509 329 T N 0.059 114.593 114.554 -0.033 0.000 2.607 329 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 329 T C 1.063 175.884 174.700 0.201 0.000 1.049 329 T CA 2.144 64.183 62.100 -0.101 0.000 1.162 329 T CB -0.583 68.257 68.868 -0.048 0.000 0.863 329 T HN 0.665 nan 8.240 nan 0.000 0.424 330 D N 1.031 121.546 120.400 0.191 0.000 2.420 330 D HA 0.162 4.802 4.640 -0.000 0.000 0.233 330 D C 1.171 177.582 176.300 0.185 0.000 1.017 330 D CA 0.689 54.796 54.000 0.179 0.000 0.951 330 D CB -1.165 39.715 40.800 0.133 0.000 0.877 330 D HN 0.543 nan 8.370 nan 0.000 0.528 331 G N -0.908 108.020 108.800 0.213 0.000 2.298 331 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.287 331 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.287 331 G C -0.211 174.840 174.900 0.251 0.000 1.075 331 G CA 0.151 45.389 45.100 0.230 0.000 0.960 331 G HN 0.464 nan 8.290 nan 0.000 0.502 332 V N 0.987 121.030 119.914 0.215 0.000 2.623 332 V HA 0.532 4.652 4.120 -0.000 0.000 0.304 332 V C 0.435 176.611 176.094 0.135 0.000 1.054 332 V CA -0.953 61.447 62.300 0.166 0.000 0.882 332 V CB 1.911 33.794 31.823 0.100 0.000 1.002 332 V HN 0.380 nan 8.190 nan 0.000 0.424 333 I N 4.862 125.478 120.570 0.077 0.000 2.365 333 I HA 0.526 4.696 4.170 -0.000 0.000 0.291 333 I C 0.342 176.495 176.117 0.059 0.000 1.004 333 I CA -0.380 60.949 61.300 0.049 0.000 1.311 333 I CB 0.882 38.789 38.000 -0.154 0.000 1.401 333 I HN 0.455 nan 8.210 nan 0.000 0.491 334 R N 3.730 124.315 120.500 0.142 0.000 2.589 334 R HA 0.576 4.916 4.340 -0.000 0.000 0.293 334 R C -0.863 175.651 176.300 0.355 0.000 0.963 334 R CA -0.759 55.453 56.100 0.186 0.000 0.905 334 R CB 2.037 32.470 30.300 0.222 0.000 1.144 334 R HN 0.504 nan 8.270 nan 0.000 0.459 335 T N 3.191 117.807 114.554 0.103 0.000 2.758 335 T HA 0.472 4.822 4.350 -0.000 0.000 0.285 335 T C -0.951 173.597 174.700 -0.254 0.000 0.981 335 T CA -0.323 61.769 62.100 -0.015 0.000 0.965 335 T CB 0.323 68.915 68.868 -0.461 0.000 0.927 335 T HN 0.209 nan 8.240 nan 0.000 0.448 336 F N 2.266 122.108 119.950 -0.180 0.000 2.493 336 F HA 0.537 5.064 4.527 -0.000 0.000 0.329 336 F C 0.778 176.578 175.800 0.000 0.000 1.126 336 F CA -1.085 56.839 58.000 -0.127 0.000 0.937 336 F CB 1.697 40.649 39.000 -0.079 0.000 1.146 336 F HN 0.522 nan 8.300 nan 0.000 0.442 337 S N 1.593 117.308 115.700 0.024 0.000 2.638 337 S HA 0.814 5.284 4.470 -0.000 0.000 0.298 337 S C -1.187 173.468 174.600 0.091 0.000 1.111 337 S CA -0.688 57.618 58.200 0.178 0.000 1.027 337 S CB 1.561 64.782 63.200 0.035 0.000 1.064 337 S HN 0.248 nan 8.310 nan 0.000 0.525 338 F N 0.905 120.932 119.950 0.129 0.000 2.427 338 F HA 0.504 5.031 4.527 -0.000 0.000 0.348 338 F C 0.345 176.218 175.800 0.121 0.000 1.125 338 F CA -0.798 57.304 58.000 0.170 0.000 0.989 338 F CB 1.594 40.781 39.000 0.312 0.000 1.165 338 F HN 0.699 nan 8.300 nan 0.000 0.442 339 E N 3.238 123.535 120.200 0.161 0.000 2.176 339 E HA 0.516 4.866 4.350 -0.000 0.000 0.267 339 E C -1.067 175.595 176.600 0.103 0.000 0.893 339 E CA -0.150 56.316 56.400 0.111 0.000 0.761 339 E CB 1.782 31.508 29.700 0.043 0.000 1.133 339 E HN 0.657 nan 8.360 nan 0.000 0.409 340 T N 0.896 115.517 114.554 0.111 0.000 2.735 340 T HA 0.229 4.579 4.350 -0.000 0.000 0.262 340 T C 0.146 174.879 174.700 0.055 0.000 0.955 340 T CA 0.097 62.250 62.100 0.088 0.000 1.022 340 T CB 0.598 69.538 68.868 0.120 0.000 1.455 340 T HN 0.641 nan 8.240 nan 0.000 0.583 341 S N -1.687 114.039 115.700 0.044 0.000 3.521 341 S HA -0.134 4.336 4.470 -0.000 0.000 0.328 341 S C 0.072 174.683 174.600 0.019 0.000 1.165 341 S CA 0.169 58.386 58.200 0.029 0.000 0.941 341 S CB -2.523 60.697 63.200 0.033 0.000 0.951 341 S HN 1.376 nan 8.310 nan 0.000 0.539 342 A N 1.230 124.058 122.820 0.014 0.000 2.309 342 A HA 0.711 5.031 4.320 -0.000 0.000 0.298 342 A C 0.864 178.447 177.584 -0.002 0.000 1.165 342 A CA 0.138 52.178 52.037 0.004 0.000 0.821 342 A CB 0.251 19.250 19.000 -0.001 0.000 1.102 342 A HN 0.808 nan 8.150 nan 0.000 0.500 343 N N 0.000 118.698 118.700 -0.004 0.000 1.763 343 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 343 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 343 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 343 N HN 0.000 nan 8.380 nan 0.000 0.667