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 3br3_1_B DATA FIRST_RESID 4 DATA SEQUENCE KDKILGVAKE LFIKNGYNAT TTGEIVKLSE SSKGNLYYHF KTKENLFLEI DATA SEQUENCE LNIEESKWQE QWKSEQIKAK TNREKFYLYN ELSLTTQYYY PLQNAIIEFY DATA SEQUENCE TEYYKTNSIN EKMNKLENKY IDAYHVIFKE GNLNGEWSIN DVNAVSKIAA DATA SEQUENCE NAVNGIVTFT XEQNINERIK LMNKFSQIFL NGLS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.609 176.600 0.015 0.000 0.988 4 K CA 0.000 56.131 56.287 -0.261 0.000 0.838 4 K CB 0.000 32.222 32.500 -0.463 0.000 1.064 5 D N 1.495 121.893 120.400 -0.003 0.000 2.178 5 D HA -0.040 4.605 4.640 0.008 0.000 0.201 5 D C 2.341 178.657 176.300 0.026 0.000 0.980 5 D CA 2.186 56.203 54.000 0.028 0.000 0.842 5 D CB -0.039 40.771 40.800 0.017 0.000 0.948 5 D HN 0.670 nan 8.370 nan 0.000 0.472 6 K N 1.073 121.484 120.400 0.018 0.000 2.097 6 K HA -0.089 4.236 4.320 0.008 0.000 0.206 6 K C 2.344 178.955 176.600 0.017 0.000 1.049 6 K CA 1.616 57.912 56.287 0.015 0.000 0.933 6 K CB -1.573 30.937 32.500 0.015 0.000 0.717 6 K HN 0.307 nan 8.250 nan 0.000 0.442 7 I N 0.370 120.970 120.570 0.050 0.000 2.406 7 I HA 0.202 4.377 4.170 0.008 0.000 0.249 7 I C 2.643 178.736 176.117 -0.040 0.000 1.122 7 I CA 1.285 62.612 61.300 0.045 0.000 1.431 7 I CB -0.801 37.316 38.000 0.194 0.000 1.087 7 I HN 0.386 nan 8.210 nan 0.000 0.424 8 L N 0.765 121.978 121.223 -0.017 0.000 2.005 8 L HA -0.037 4.308 4.340 0.008 0.000 0.207 8 L C 3.000 179.840 176.870 -0.050 0.000 1.072 8 L CA 1.646 56.444 54.840 -0.069 0.000 0.744 8 L CB -1.154 40.906 42.059 0.002 0.000 0.895 8 L HN 0.501 nan 8.230 nan 0.000 0.433 9 G N -0.382 108.405 108.800 -0.022 0.000 2.446 9 G HA2 -0.211 3.754 3.960 0.008 0.000 0.217 9 G HA3 -0.211 3.754 3.960 0.008 0.000 0.217 9 G C 1.600 176.469 174.900 -0.052 0.000 1.168 9 G CA 0.953 46.041 45.100 -0.020 0.000 0.771 9 G HN 0.181 nan 8.290 nan 0.000 0.551 10 V N 1.468 121.340 119.914 -0.069 0.000 2.407 10 V HA -0.105 4.020 4.120 0.008 0.000 0.248 10 V C 3.310 179.289 176.094 -0.193 0.000 1.055 10 V CA 1.924 64.161 62.300 -0.105 0.000 1.049 10 V CB -0.722 31.048 31.823 -0.089 0.000 0.662 10 V HN 0.491 nan 8.190 nan 0.000 0.455 11 A N -0.111 122.576 122.820 -0.221 0.000 1.883 11 A HA -0.293 4.032 4.320 0.008 0.000 0.217 11 A C 2.327 179.701 177.584 -0.350 0.000 1.186 11 A CA 2.321 54.114 52.037 -0.406 0.000 0.624 11 A CB -0.523 18.340 19.000 -0.229 0.000 0.822 11 A HN 0.533 nan 8.150 nan 0.000 0.444 12 K N -0.609 119.746 120.400 -0.076 0.000 2.020 12 K HA -0.212 4.113 4.320 0.008 0.000 0.212 12 K C 1.876 178.488 176.600 0.020 0.000 1.050 12 K CA 1.785 58.101 56.287 0.048 0.000 0.929 12 K CB -0.164 32.352 32.500 0.026 0.000 0.714 12 K HN 0.404 nan 8.250 nan 0.000 0.443 13 E N 0.725 120.897 120.200 -0.048 0.000 2.152 13 E HA -0.129 4.226 4.350 0.008 0.000 0.192 13 E C 2.164 178.728 176.600 -0.059 0.000 0.983 13 E CA 0.730 57.106 56.400 -0.040 0.000 0.818 13 E CB -0.093 29.578 29.700 -0.047 0.000 0.758 13 E HN 0.393 nan 8.360 nan 0.000 0.467 14 L N -0.111 121.018 121.223 -0.157 0.000 2.083 14 L HA -0.148 4.197 4.340 0.008 0.000 0.209 14 L C 2.318 179.128 176.870 -0.101 0.000 1.083 14 L CA 0.901 55.624 54.840 -0.195 0.000 0.752 14 L CB -0.366 41.484 42.059 -0.348 0.000 0.899 14 L HN 0.045 nan 8.230 nan 0.000 0.433 15 F N -0.163 119.808 119.950 0.034 0.000 2.186 15 F HA -0.143 4.389 4.527 0.008 0.000 0.299 15 F C 2.348 178.183 175.800 0.059 0.000 1.090 15 F CA 0.840 58.891 58.000 0.084 0.000 1.307 15 F CB -0.697 38.431 39.000 0.213 0.000 1.019 15 F HN -0.052 nan 8.300 nan 0.000 0.489 16 I N -0.258 120.428 120.570 0.193 0.000 2.226 16 I HA -0.289 3.886 4.170 0.008 0.000 0.245 16 I C 2.559 178.711 176.117 0.059 0.000 1.100 16 I CA 1.433 62.788 61.300 0.092 0.000 1.374 16 I CB -0.343 37.680 38.000 0.038 0.000 1.057 16 I HN 0.077 nan 8.210 nan 0.000 0.413 17 K N 0.453 120.879 120.400 0.044 0.000 2.137 17 K HA -0.037 4.288 4.320 0.008 0.000 0.202 17 K C 1.258 177.878 176.600 0.034 0.000 1.052 17 K CA 1.010 57.311 56.287 0.022 0.000 0.961 17 K CB 0.252 32.751 32.500 -0.001 0.000 0.741 17 K HN 0.285 nan 8.250 nan 0.000 0.452 18 N N -0.312 118.420 118.700 0.053 0.000 2.181 18 N HA 0.097 4.842 4.740 0.008 0.000 0.207 18 N C 0.359 175.928 175.510 0.097 0.000 1.182 18 N CA 0.756 53.840 53.050 0.055 0.000 0.893 18 N CB 1.419 39.923 38.487 0.028 0.000 1.032 18 N HN 0.306 nan 8.380 nan 0.000 0.513 19 G N 1.174 110.068 108.800 0.156 0.000 2.782 19 G HA2 -0.356 3.609 3.960 0.008 0.000 0.228 19 G HA3 -0.356 3.609 3.960 0.008 0.000 0.228 19 G C 0.259 175.325 174.900 0.277 0.000 1.372 19 G CA 0.131 45.344 45.100 0.189 0.000 0.862 19 G HN 0.179 nan 8.290 nan 0.000 0.547 20 Y N 1.383 121.698 120.300 0.025 0.000 2.114 20 Y HA -0.046 4.509 4.550 0.009 0.000 0.284 20 Y C 2.980 178.923 175.900 0.073 0.000 1.119 20 Y CA 2.544 60.595 58.100 -0.081 0.000 1.108 20 Y CB -0.411 37.838 38.460 -0.352 0.000 0.995 20 Y HN 0.535 nan 8.280 nan 0.000 0.491 21 N N 0.443 119.189 118.700 0.077 0.000 2.104 21 N HA -0.195 4.550 4.740 0.008 0.000 0.190 21 N C 1.853 177.348 175.510 -0.026 0.000 1.024 21 N CA 1.548 54.600 53.050 0.004 0.000 0.853 21 N CB -0.740 37.787 38.487 0.067 0.000 1.008 21 N HN 0.508 nan 8.380 nan 0.000 0.424 22 A N 0.243 123.071 122.820 0.013 0.000 2.014 22 A HA -0.003 4.322 4.320 0.008 0.000 0.218 22 A C 1.014 178.588 177.584 -0.015 0.000 1.163 22 A CA 0.776 52.815 52.037 0.005 0.000 0.652 22 A CB -0.478 18.534 19.000 0.021 0.000 0.808 22 A HN 0.181 nan 8.150 nan 0.000 0.449 23 T N 2.329 116.878 114.554 -0.008 0.000 2.738 23 T HA 0.375 4.730 4.350 0.008 0.000 0.293 23 T C 0.434 175.085 174.700 -0.082 0.000 0.913 23 T CA 0.456 62.521 62.100 -0.059 0.000 1.103 23 T CB 0.248 69.060 68.868 -0.093 0.000 0.880 23 T HN 0.535 nan 8.240 nan 0.000 0.526 24 T N 0.843 115.351 114.554 -0.078 0.000 2.913 24 T HA 0.217 4.572 4.350 0.008 0.000 0.287 24 T C 1.674 176.339 174.700 -0.060 0.000 1.008 24 T CA -0.840 61.224 62.100 -0.060 0.000 1.067 24 T CB 1.051 69.896 68.868 -0.038 0.000 0.996 24 T HN 0.408 nan 8.240 nan 0.000 0.513 25 T N 2.037 116.573 114.554 -0.029 0.000 2.720 25 T HA -0.037 4.318 4.350 0.008 0.000 0.268 25 T C 2.328 177.023 174.700 -0.009 0.000 1.037 25 T CA 1.498 63.595 62.100 -0.005 0.000 1.144 25 T CB -1.006 67.882 68.868 0.034 0.000 0.864 25 T HN 0.867 nan 8.240 nan 0.000 0.444 26 G N 0.999 109.793 108.800 -0.009 0.000 2.440 26 G HA2 -0.259 3.706 3.960 0.008 0.000 0.218 26 G HA3 -0.259 3.706 3.960 0.008 0.000 0.218 26 G C 1.386 176.272 174.900 -0.023 0.000 1.154 26 G CA 1.011 46.106 45.100 -0.008 0.000 0.767 26 G HN 0.597 nan 8.290 nan 0.000 0.552 27 E N -0.065 120.111 120.200 -0.041 0.000 2.153 27 E HA -0.075 4.280 4.350 0.008 0.000 0.194 27 E C 2.479 179.037 176.600 -0.071 0.000 0.988 27 E CA 0.556 56.923 56.400 -0.055 0.000 0.811 27 E CB -0.153 29.506 29.700 -0.069 0.000 0.746 27 E HN 0.558 nan 8.360 nan 0.000 0.466 28 I N 0.689 121.206 120.570 -0.088 0.000 2.202 28 I HA -0.232 3.943 4.170 0.008 0.000 0.242 28 I C 2.744 178.835 176.117 -0.044 0.000 1.091 28 I CA 1.168 62.409 61.300 -0.099 0.000 1.368 28 I CB -0.509 37.416 38.000 -0.126 0.000 1.058 28 I HN 0.174 nan 8.210 nan 0.000 0.410 29 V N 0.913 120.818 119.914 -0.015 0.000 2.594 29 V HA -0.306 3.819 4.120 0.008 0.000 0.253 29 V C 2.499 178.594 176.094 0.002 0.000 1.069 29 V CA 2.489 64.796 62.300 0.011 0.000 1.082 29 V CB -0.632 31.207 31.823 0.027 0.000 0.680 29 V HN 0.242 nan 8.190 nan 0.000 0.469 30 K N -0.294 120.099 120.400 -0.012 0.000 1.991 30 K HA -0.016 4.309 4.320 0.008 0.000 0.207 30 K C 1.699 178.290 176.600 -0.015 0.000 1.045 30 K CA 1.615 57.895 56.287 -0.012 0.000 0.937 30 K CB -0.468 32.020 32.500 -0.019 0.000 0.720 30 K HN 0.447 nan 8.250 nan 0.000 0.438 31 L N 0.922 122.130 121.223 -0.026 0.000 2.217 31 L HA 0.015 4.360 4.340 0.008 0.000 0.211 31 L C 1.805 178.662 176.870 -0.021 0.000 1.107 31 L CA 1.422 56.245 54.840 -0.027 0.000 0.783 31 L CB -0.467 41.567 42.059 -0.042 0.000 0.919 31 L HN 0.306 nan 8.230 nan 0.000 0.442 32 S N -1.450 114.239 115.700 -0.018 0.000 2.660 32 S HA 0.085 4.560 4.470 0.008 0.000 0.227 32 S C 0.421 175.027 174.600 0.010 0.000 0.948 32 S CA -0.437 57.760 58.200 -0.005 0.000 0.948 32 S CB -0.629 62.568 63.200 -0.004 0.000 0.779 32 S HN 0.424 nan 8.310 nan 0.000 0.487 33 E N 0.605 120.810 120.200 0.008 0.000 2.197 33 E HA -0.152 4.203 4.350 0.008 0.000 0.184 33 E C -0.862 175.753 176.600 0.026 0.000 1.439 33 E CA 0.520 56.928 56.400 0.014 0.000 0.688 33 E CB -1.736 27.970 29.700 0.011 0.000 1.090 33 E HN 0.558 nan 8.360 nan 0.000 0.341 34 S N -0.705 115.015 115.700 0.033 0.000 2.547 34 S HA 0.627 5.102 4.470 0.008 0.000 0.270 34 S C -0.077 174.554 174.600 0.052 0.000 1.150 34 S CA -0.340 57.890 58.200 0.050 0.000 0.850 34 S CB 1.899 65.142 63.200 0.072 0.000 1.118 34 S HN 0.456 nan 8.310 nan 0.000 0.461 35 S N 0.942 116.677 115.700 0.059 0.000 2.600 35 S HA 0.570 5.045 4.470 0.008 0.000 0.265 35 S C 1.349 175.992 174.600 0.073 0.000 1.325 35 S CA 0.304 58.536 58.200 0.053 0.000 1.002 35 S CB -0.167 63.061 63.200 0.045 0.000 0.921 35 S HN 0.953 nan 8.310 nan 0.000 0.554 36 K N 0.671 121.106 120.400 0.059 0.000 2.211 36 K HA 0.127 4.452 4.320 0.008 0.000 0.203 36 K C 2.138 178.800 176.600 0.102 0.000 1.050 36 K CA 1.737 58.069 56.287 0.076 0.000 0.945 36 K CB -1.234 31.293 32.500 0.046 0.000 0.732 36 K HN 1.001 nan 8.250 nan 0.000 0.451 37 G N -0.034 108.808 108.800 0.069 0.000 2.511 37 G HA2 -0.209 3.756 3.960 0.008 0.000 0.217 37 G HA3 -0.209 3.756 3.960 0.008 0.000 0.217 37 G C 1.611 176.602 174.900 0.151 0.000 1.133 37 G CA 0.968 46.113 45.100 0.074 0.000 0.792 37 G HN 0.561 nan 8.290 nan 0.000 0.539 38 N N -0.565 118.218 118.700 0.138 0.000 2.300 38 N HA -0.073 4.672 4.740 0.008 0.000 0.179 38 N C 2.437 178.089 175.510 0.236 0.000 1.016 38 N CA 1.039 54.186 53.050 0.162 0.000 0.876 38 N CB -0.213 38.358 38.487 0.138 0.000 0.979 38 N HN 0.270 nan 8.380 nan 0.000 0.432 39 L N -0.602 120.774 121.223 0.256 0.000 2.109 39 L HA 0.291 4.636 4.340 0.008 0.000 0.207 39 L C 1.183 178.268 176.870 0.359 0.000 1.086 39 L CA 1.050 56.105 54.840 0.359 0.000 0.760 39 L CB -1.446 40.792 42.059 0.299 0.000 0.910 39 L HN 0.672 nan 8.230 nan 0.000 0.437 40 Y N -1.733 118.658 120.300 0.153 0.000 2.426 40 Y HA 0.324 4.879 4.550 0.009 0.000 0.344 40 Y C 1.273 177.188 175.900 0.026 0.000 1.256 40 Y CA 1.387 59.546 58.100 0.098 0.000 1.451 40 Y CB 0.156 38.656 38.460 0.066 0.000 1.342 40 Y HN 0.590 nan 8.280 nan 0.000 0.600 41 Y N 0.388 120.443 120.300 -0.408 0.000 2.738 41 Y HA -0.442 4.113 4.550 0.008 0.000 0.480 41 Y C 1.921 177.629 175.900 -0.319 0.000 1.246 41 Y CA 2.290 60.206 58.100 -0.308 0.000 2.651 41 Y CB -2.429 35.970 38.460 -0.102 0.000 0.998 41 Y HN 0.865 nan 8.280 nan 0.000 0.546 42 H N -1.917 116.988 119.070 -0.276 0.000 2.333 42 H HA 0.121 4.682 4.556 0.008 0.000 0.302 42 H C 1.606 176.500 175.328 -0.724 0.000 1.075 42 H CA 2.291 57.993 56.048 -0.577 0.000 1.348 42 H CB -0.107 29.173 29.762 -0.802 0.000 1.393 42 H HN 0.694 nan 8.280 nan 0.000 0.509 43 F N -1.380 118.620 119.950 0.083 0.000 2.831 43 F HA 0.208 4.740 4.527 0.008 0.000 0.334 43 F C 1.186 176.973 175.800 -0.022 0.000 1.071 43 F CA -0.244 57.779 58.000 0.039 0.000 1.172 43 F CB 0.794 39.841 39.000 0.078 0.000 1.054 43 F HN -0.193 nan 8.300 nan 0.000 0.572 44 K N 0.148 120.550 120.400 0.003 0.000 10.660 44 K HA -0.255 4.070 4.320 0.008 0.000 0.523 44 K C 0.707 177.388 176.600 0.136 0.000 0.379 44 K CA 2.367 58.582 56.287 -0.119 0.000 1.947 44 K CB -2.120 30.295 32.500 -0.141 0.000 0.758 44 K HN 0.468 nan 8.250 nan 0.000 1.189 45 T N -2.139 112.511 114.554 0.160 0.000 2.906 45 T HA 0.538 4.893 4.350 0.008 0.000 0.295 45 T C 0.775 175.580 174.700 0.175 0.000 1.075 45 T CA -0.179 62.025 62.100 0.175 0.000 1.005 45 T CB 3.041 71.998 68.868 0.149 0.000 1.136 45 T HN 0.290 nan 8.240 nan 0.000 0.498 46 K N 0.462 120.965 120.400 0.173 0.000 2.103 46 K HA -0.183 4.142 4.320 0.008 0.000 0.207 46 K C 2.215 178.949 176.600 0.224 0.000 1.048 46 K CA 2.244 58.640 56.287 0.182 0.000 0.930 46 K CB -0.285 32.305 32.500 0.150 0.000 0.716 46 K HN 0.728 nan 8.250 nan 0.000 0.444 47 E N -0.019 120.308 120.200 0.211 0.000 2.072 47 E HA -0.200 4.155 4.350 0.008 0.000 0.191 47 E C 1.719 178.345 176.600 0.043 0.000 0.985 47 E CA 1.481 57.957 56.400 0.127 0.000 0.801 47 E CB -1.341 28.354 29.700 -0.008 0.000 0.750 47 E HN 0.591 nan 8.360 nan 0.000 0.452 48 N N 0.585 119.332 118.700 0.079 0.000 2.166 48 N HA -0.104 4.641 4.740 0.008 0.000 0.186 48 N C 1.801 177.355 175.510 0.072 0.000 1.019 48 N CA 1.253 54.349 53.050 0.077 0.000 0.856 48 N CB -0.461 38.091 38.487 0.109 0.000 0.993 48 N HN 0.311 nan 8.380 nan 0.000 0.426 49 L N -0.309 120.952 121.223 0.064 0.000 2.042 49 L HA -0.045 4.300 4.340 0.008 0.000 0.210 49 L C 1.942 178.767 176.870 -0.075 0.000 1.076 49 L CA 1.673 56.441 54.840 -0.120 0.000 0.749 49 L CB -1.203 40.748 42.059 -0.180 0.000 0.893 49 L HN 0.276 nan 8.230 nan 0.000 0.432 50 F N -0.656 119.173 119.950 -0.202 0.000 2.146 50 F HA -0.194 4.338 4.527 0.008 0.000 0.298 50 F C 2.122 177.684 175.800 -0.396 0.000 1.096 50 F CA 1.573 59.339 58.000 -0.390 0.000 1.275 50 F CB -0.046 38.502 39.000 -0.754 0.000 1.008 50 F HN 0.062 nan 8.300 nan 0.000 0.480 51 L N -0.061 120.996 121.223 -0.277 0.000 2.131 51 L HA -0.207 4.138 4.340 0.008 0.000 0.210 51 L C 2.357 179.126 176.870 -0.169 0.000 1.092 51 L CA 1.607 56.303 54.840 -0.239 0.000 0.759 51 L CB -0.679 41.324 42.059 -0.093 0.000 0.903 51 L HN 0.210 nan 8.230 nan 0.000 0.435 52 E N 0.603 120.743 120.200 -0.101 0.000 2.106 52 E HA -0.187 4.168 4.350 0.008 0.000 0.192 52 E C 2.301 178.849 176.600 -0.086 0.000 0.984 52 E CA 0.819 57.199 56.400 -0.033 0.000 0.806 52 E CB 0.067 29.822 29.700 0.091 0.000 0.750 52 E HN 0.458 nan 8.360 nan 0.000 0.458 53 I N 0.739 121.200 120.570 -0.182 0.000 2.226 53 I HA -0.289 3.886 4.170 0.008 0.000 0.245 53 I C 2.247 178.231 176.117 -0.221 0.000 1.100 53 I CA 0.876 62.061 61.300 -0.192 0.000 1.374 53 I CB -0.156 37.708 38.000 -0.228 0.000 1.057 53 I HN 0.198 nan 8.210 nan 0.000 0.413 54 L N 0.484 121.490 121.223 -0.362 0.000 2.093 54 L HA -0.221 4.124 4.340 0.008 0.000 0.208 54 L C 2.434 179.264 176.870 -0.067 0.000 1.085 54 L CA 1.196 55.877 54.840 -0.266 0.000 0.755 54 L CB -0.830 41.007 42.059 -0.370 0.000 0.904 54 L HN 0.372 nan 8.230 nan 0.000 0.435 55 N N 1.307 119.965 118.700 -0.069 0.000 2.069 55 N HA -0.212 4.533 4.740 0.008 0.000 0.191 55 N C 1.759 177.267 175.510 -0.003 0.000 1.031 55 N CA 1.788 54.830 53.050 -0.014 0.000 0.852 55 N CB -0.222 38.258 38.487 -0.012 0.000 1.018 55 N HN 0.269 nan 8.380 nan 0.000 0.423 56 I N 0.707 121.268 120.570 -0.014 0.000 2.226 56 I HA -0.188 3.987 4.170 0.008 0.000 0.245 56 I C 2.244 178.355 176.117 -0.010 0.000 1.100 56 I CA 0.972 62.266 61.300 -0.011 0.000 1.374 56 I CB -0.290 37.710 38.000 -0.001 0.000 1.057 56 I HN 0.158 nan 8.210 nan 0.000 0.413 57 E N 0.535 120.756 120.200 0.034 0.000 2.085 57 E HA -0.281 4.074 4.350 0.008 0.000 0.194 57 E C 2.011 178.711 176.600 0.166 0.000 0.994 57 E CA 1.371 57.848 56.400 0.129 0.000 0.801 57 E CB -0.202 29.596 29.700 0.164 0.000 0.743 57 E HN 0.422 nan 8.360 nan 0.000 0.453 58 E N 0.770 121.054 120.200 0.140 0.000 2.077 58 E HA -0.100 4.255 4.350 0.008 0.000 0.193 58 E C 2.088 178.732 176.600 0.072 0.000 0.989 58 E CA 1.382 57.830 56.400 0.080 0.000 0.800 58 E CB -0.104 29.610 29.700 0.024 0.000 0.746 58 E HN 0.007 nan 8.360 nan 0.000 0.452 59 S N 0.514 116.220 115.700 0.010 0.000 2.348 59 S HA -0.136 4.339 4.470 0.008 0.000 0.221 59 S C 1.780 176.321 174.600 -0.099 0.000 1.033 59 S CA 1.190 59.369 58.200 -0.035 0.000 1.010 59 S CB -0.257 62.916 63.200 -0.044 0.000 0.891 59 S HN 0.178 nan 8.310 nan 0.000 0.442 60 K N 0.950 121.223 120.400 -0.212 0.000 2.020 60 K HA -0.146 4.179 4.320 0.008 0.000 0.212 60 K C 1.785 178.201 176.600 -0.306 0.000 1.050 60 K CA 1.221 57.201 56.287 -0.512 0.000 0.929 60 K CB -0.775 30.954 32.500 -1.286 0.000 0.714 60 K HN 0.642 nan 8.250 nan 0.000 0.443 61 W N 2.265 123.428 121.300 -0.229 0.000 2.335 61 W HA -0.298 4.366 4.660 0.007 0.000 0.311 61 W C 2.003 178.558 176.519 0.060 0.000 1.213 61 W CA 1.829 59.191 57.345 0.029 0.000 1.274 61 W CB -0.166 29.331 29.460 0.062 0.000 1.148 61 W HN 0.313 nan 8.180 nan 0.000 0.498 62 Q N 0.473 120.184 119.800 -0.148 0.000 2.084 62 Q HA -0.254 4.091 4.340 0.008 0.000 0.202 62 Q C 2.179 178.075 176.000 -0.173 0.000 0.978 62 Q CA 2.304 57.992 55.803 -0.191 0.000 0.844 62 Q CB -0.323 28.389 28.738 -0.043 0.000 0.898 62 Q HN 0.398 nan 8.270 nan 0.000 0.426 63 E N 0.126 120.242 120.200 -0.140 0.000 2.051 63 E HA -0.261 4.094 4.350 0.008 0.000 0.192 63 E C 2.043 178.564 176.600 -0.131 0.000 0.991 63 E CA 1.223 57.550 56.400 -0.123 0.000 0.799 63 E CB -0.110 29.527 29.700 -0.104 0.000 0.748 63 E HN 0.424 nan 8.360 nan 0.000 0.449 64 Q N 0.290 120.017 119.800 -0.120 0.000 2.096 64 Q HA -0.208 4.137 4.340 0.008 0.000 0.204 64 Q C 1.901 177.821 176.000 -0.132 0.000 0.982 64 Q CA 1.615 57.379 55.803 -0.065 0.000 0.850 64 Q CB -0.195 28.590 28.738 0.079 0.000 0.901 64 Q HN 0.521 nan 8.270 nan 0.000 0.422 65 W N 1.084 122.052 121.300 -0.553 0.000 2.453 65 W HA -0.123 4.540 4.660 0.005 0.000 0.289 65 W C 1.838 178.189 176.519 -0.279 0.000 1.215 65 W CA 0.970 57.993 57.345 -0.538 0.000 1.297 65 W CB -0.009 28.953 29.460 -0.831 0.000 1.113 65 W HN 0.112 nan 8.180 nan 0.000 0.551 66 K N 0.800 120.978 120.400 -0.371 0.000 2.059 66 K HA -0.270 4.055 4.320 0.008 0.000 0.212 66 K C 2.263 178.647 176.600 -0.360 0.000 1.050 66 K CA 2.521 58.580 56.287 -0.380 0.000 0.927 66 K CB -0.429 31.946 32.500 -0.208 0.000 0.714 66 K HN 0.208 nan 8.250 nan 0.000 0.447 67 S N -0.562 114.984 115.700 -0.257 0.000 2.425 67 S HA -0.075 4.400 4.470 0.008 0.000 0.225 67 S C 1.837 176.307 174.600 -0.217 0.000 1.024 67 S CA 0.849 58.933 58.200 -0.194 0.000 0.951 67 S CB 0.120 63.252 63.200 -0.113 0.000 0.796 67 S HN 0.308 nan 8.310 nan 0.000 0.498 68 E N 1.983 122.032 120.200 -0.251 0.000 2.076 68 E HA -0.114 4.241 4.350 0.008 0.000 0.190 68 E C 2.412 178.815 176.600 -0.328 0.000 0.979 68 E CA 1.283 57.577 56.400 -0.178 0.000 0.807 68 E CB -0.339 29.372 29.700 0.018 0.000 0.761 68 E HN 0.856 nan 8.360 nan 0.000 0.454 69 Q N 0.516 119.815 119.800 -0.835 0.000 2.197 69 Q HA -0.203 4.142 4.340 0.008 0.000 0.207 69 Q C 1.737 177.502 176.000 -0.392 0.000 0.984 69 Q CA 1.357 56.608 55.803 -0.920 0.000 0.869 69 Q CB -0.341 27.463 28.738 -1.556 0.000 0.906 69 Q HN 0.249 nan 8.270 nan 0.000 0.426 70 I N 1.895 122.271 120.570 -0.322 0.000 2.315 70 I HA -0.260 3.915 4.170 0.008 0.000 0.251 70 I C 1.937 177.986 176.117 -0.113 0.000 1.125 70 I CA 1.640 62.830 61.300 -0.183 0.000 1.392 70 I CB -0.869 37.039 38.000 -0.153 0.000 1.065 70 I HN 0.331 nan 8.210 nan 0.000 0.424 71 K N 0.677 121.018 120.400 -0.098 0.000 2.442 71 K HA 0.063 4.388 4.320 0.008 0.000 0.198 71 K C 0.779 177.376 176.600 -0.005 0.000 1.042 71 K CA 0.514 56.778 56.287 -0.039 0.000 0.958 71 K CB -0.016 32.474 32.500 -0.017 0.000 0.766 71 K HN 0.261 nan 8.250 nan 0.000 0.474 72 A N 1.657 124.477 122.820 -0.000 0.000 2.273 72 A HA 0.177 4.502 4.320 0.008 0.000 0.315 72 A C 0.779 178.380 177.584 0.028 0.000 1.256 72 A CA -0.695 51.372 52.037 0.050 0.000 0.851 72 A CB 0.979 20.059 19.000 0.132 0.000 1.172 72 A HN 0.098 nan 8.150 nan 0.000 0.508 73 K N 2.159 122.573 120.400 0.023 0.000 1.969 73 K HA -0.102 4.224 4.320 0.008 0.000 0.216 73 K C 1.134 177.741 176.600 0.012 0.000 1.048 73 K CA 2.051 58.342 56.287 0.006 0.000 0.948 73 K CB -0.347 32.154 32.500 0.002 0.000 0.726 73 K HN 0.764 nan 8.250 nan 0.000 0.442 74 T N -1.538 113.033 114.554 0.028 0.000 2.849 74 T HA 0.133 4.488 4.350 0.008 0.000 0.284 74 T C 0.625 175.362 174.700 0.062 0.000 1.004 74 T CA -0.330 61.777 62.100 0.012 0.000 1.021 74 T CB 1.141 70.009 68.868 0.001 0.000 1.013 74 T HN 0.302 nan 8.240 nan 0.000 0.527 75 N N -0.312 118.396 118.700 0.014 0.000 2.396 75 N HA 0.001 4.746 4.740 0.008 0.000 0.180 75 N C 2.037 177.738 175.510 0.319 0.000 1.028 75 N CA 0.306 53.427 53.050 0.119 0.000 0.893 75 N CB -0.152 38.356 38.487 0.036 0.000 0.967 75 N HN 0.623 nan 8.380 nan 0.000 0.440 76 R N 1.537 122.189 120.500 0.254 0.000 2.091 76 R HA -0.153 4.192 4.340 0.008 0.000 0.238 76 R C 1.299 177.942 176.300 0.572 0.000 1.136 76 R CA 1.554 57.962 56.100 0.515 0.000 0.959 76 R CB -0.010 30.517 30.300 0.378 0.000 0.856 76 R HN 0.324 nan 8.270 nan 0.000 0.437 77 E N -0.034 120.405 120.200 0.399 0.000 2.152 77 E HA -0.132 4.223 4.350 0.008 0.000 0.192 77 E C 1.948 178.791 176.600 0.404 0.000 0.983 77 E CA 1.060 57.686 56.400 0.377 0.000 0.818 77 E CB 0.138 29.960 29.700 0.203 0.000 0.758 77 E HN 0.324 nan 8.360 nan 0.000 0.467 78 K N 0.047 120.677 120.400 0.385 0.000 2.097 78 K HA -0.130 4.195 4.320 0.008 0.000 0.205 78 K C 1.883 178.768 176.600 0.475 0.000 1.050 78 K CA 0.864 57.428 56.287 0.460 0.000 0.938 78 K CB -0.143 32.603 32.500 0.409 0.000 0.718 78 K HN 0.068 nan 8.250 nan 0.000 0.442 79 F N 0.856 120.963 119.950 0.262 0.000 2.075 79 F HA -0.245 4.290 4.527 0.014 0.000 0.297 79 F C 1.896 177.811 175.800 0.192 0.000 1.113 79 F CA 1.438 59.524 58.000 0.143 0.000 1.218 79 F CB -0.563 38.500 39.000 0.105 0.000 0.984 79 F HN -0.036 nan 8.300 nan 0.000 0.472 80 Y N -0.146 120.296 120.300 0.237 0.000 2.053 80 Y HA -0.295 4.257 4.550 0.003 0.000 0.277 80 Y C 2.398 178.340 175.900 0.070 0.000 1.159 80 Y CA 2.108 60.276 58.100 0.113 0.000 1.125 80 Y CB -1.163 37.406 38.460 0.182 0.000 0.969 80 Y HN 0.198 nan 8.280 nan 0.000 0.492 81 L N -0.879 120.546 121.223 0.336 0.000 2.017 81 L HA -0.242 4.103 4.340 0.008 0.000 0.208 81 L C 2.216 179.197 176.870 0.185 0.000 1.073 81 L CA 1.795 56.795 54.840 0.267 0.000 0.745 81 L CB -1.348 40.910 42.059 0.332 0.000 0.894 81 L HN 0.357 nan 8.230 nan 0.000 0.432 82 Y N 0.639 120.915 120.300 -0.040 0.000 2.114 82 Y HA -0.363 4.192 4.550 0.009 0.000 0.282 82 Y C 2.411 178.156 175.900 -0.258 0.000 1.165 82 Y CA 2.320 60.148 58.100 -0.453 0.000 1.148 82 Y CB -0.285 37.657 38.460 -0.863 0.000 0.972 82 Y HN 0.391 nan 8.280 nan 0.000 0.504 83 N N 0.409 119.117 118.700 0.013 0.000 2.166 83 N HA -0.199 4.546 4.740 0.008 0.000 0.186 83 N C 1.822 177.269 175.510 -0.104 0.000 1.019 83 N CA 1.599 54.610 53.050 -0.065 0.000 0.856 83 N CB -0.485 37.891 38.487 -0.185 0.000 0.993 83 N HN 0.604 nan 8.380 nan 0.000 0.426 84 E N 0.160 120.341 120.200 -0.032 0.000 2.106 84 E HA -0.090 4.265 4.350 0.008 0.000 0.192 84 E C 1.668 178.232 176.600 -0.061 0.000 0.984 84 E CA 0.486 56.875 56.400 -0.017 0.000 0.806 84 E CB 0.061 29.793 29.700 0.054 0.000 0.750 84 E HN 0.089 nan 8.360 nan 0.000 0.458 85 L N 0.956 122.144 121.223 -0.058 0.000 2.083 85 L HA -0.178 4.167 4.340 0.008 0.000 0.209 85 L C 2.594 179.382 176.870 -0.137 0.000 1.083 85 L CA 1.859 56.691 54.840 -0.015 0.000 0.752 85 L CB -0.580 41.535 42.059 0.093 0.000 0.899 85 L HN 0.180 nan 8.230 nan 0.000 0.433 86 S N -1.274 114.184 115.700 -0.405 0.000 2.419 86 S HA -0.196 4.279 4.470 0.008 0.000 0.235 86 S C 1.991 176.211 174.600 -0.633 0.000 1.019 86 S CA 1.138 58.781 58.200 -0.928 0.000 0.982 86 S CB -0.740 61.669 63.200 -1.317 0.000 0.789 86 S HN 0.411 nan 8.310 nan 0.000 0.490 87 L N 1.625 122.643 121.223 -0.342 0.000 2.023 87 L HA -0.067 4.278 4.340 0.008 0.000 0.205 87 L C 3.230 180.014 176.870 -0.143 0.000 1.073 87 L CA 1.735 56.449 54.840 -0.210 0.000 0.745 87 L CB -1.150 40.832 42.059 -0.129 0.000 0.900 87 L HN 0.567 nan 8.230 nan 0.000 0.435 88 T N -4.629 109.866 114.554 -0.098 0.000 2.985 88 T HA -0.083 4.272 4.350 0.008 0.000 0.266 88 T C 1.157 175.837 174.700 -0.034 0.000 1.076 88 T CA 0.490 62.562 62.100 -0.047 0.000 1.135 88 T CB -0.513 68.348 68.868 -0.012 0.000 0.890 88 T HN 0.198 nan 8.240 nan 0.000 0.480 89 T N 2.241 116.782 114.554 -0.021 0.000 2.855 89 T HA 0.048 4.403 4.350 0.008 0.000 0.314 89 T C 1.165 175.838 174.700 -0.044 0.000 1.077 89 T CA -0.057 62.073 62.100 0.050 0.000 1.095 89 T CB 0.808 69.800 68.868 0.207 0.000 0.987 89 T HN 0.655 nan 8.240 nan 0.000 0.546 90 Q N 1.638 121.347 119.800 -0.153 0.000 2.282 90 Q HA 0.158 4.503 4.340 0.008 0.000 0.206 90 Q C -0.603 175.207 176.000 -0.318 0.000 0.878 90 Q CA 0.153 55.781 55.803 -0.292 0.000 0.944 90 Q CB 0.140 28.620 28.738 -0.429 0.000 1.100 90 Q HN 0.717 nan 8.270 nan 0.000 0.509 91 Y N -0.015 120.368 120.300 0.139 0.000 2.328 91 Y HA 0.243 4.798 4.550 0.008 0.000 0.337 91 Y C -0.137 175.838 175.900 0.125 0.000 1.008 91 Y CA -0.837 57.364 58.100 0.168 0.000 1.129 91 Y CB 0.832 39.475 38.460 0.305 0.000 1.185 91 Y HN 0.136 nan 8.280 nan 0.000 0.476 92 Y N 0.917 121.229 120.300 0.021 0.000 2.732 92 Y HA -0.559 3.996 4.550 0.009 0.000 0.478 92 Y C 1.113 176.783 175.900 -0.384 0.000 1.224 92 Y CA 1.807 59.759 58.100 -0.247 0.000 2.687 92 Y CB -1.556 36.643 38.460 -0.436 0.000 1.030 92 Y HN 0.655 nan 8.280 nan 0.000 0.559 93 Y N 0.552 120.721 120.300 -0.218 0.000 2.274 93 Y HA -0.084 4.471 4.550 0.008 0.000 0.290 93 Y C -0.602 175.146 175.900 -0.253 0.000 1.145 93 Y CA 1.613 59.545 58.100 -0.281 0.000 1.203 93 Y CB -1.522 36.764 38.460 -0.291 0.000 0.984 93 Y HN 0.265 nan 8.280 nan 0.000 0.533 94 P HA -0.091 nan 4.420 nan 0.000 0.230 94 P C 0.864 178.099 177.300 -0.108 0.000 1.158 94 P CA 1.338 64.389 63.100 -0.081 0.000 0.769 94 P CB 0.062 31.726 31.700 -0.060 0.000 0.807 95 L N -1.117 119.988 121.223 -0.195 0.000 2.640 95 L HA 0.093 4.438 4.340 0.008 0.000 0.230 95 L C 2.034 178.764 176.870 -0.234 0.000 1.123 95 L CA 0.066 54.795 54.840 -0.185 0.000 0.900 95 L CB -0.201 41.707 42.059 -0.252 0.000 1.146 95 L HN -0.114 nan 8.230 nan 0.000 0.484 96 Q N 0.230 119.849 119.800 -0.300 0.000 2.096 96 Q HA -0.178 4.167 4.340 0.008 0.000 0.204 96 Q C 1.656 177.552 176.000 -0.172 0.000 0.982 96 Q CA 1.321 56.935 55.803 -0.315 0.000 0.850 96 Q CB -0.270 28.270 28.738 -0.329 0.000 0.901 96 Q HN 0.535 nan 8.270 nan 0.000 0.422 97 N N 0.857 119.488 118.700 -0.115 0.000 2.036 97 N HA -0.167 4.578 4.740 0.008 0.000 0.195 97 N C 1.726 177.239 175.510 0.005 0.000 1.037 97 N CA 1.681 54.707 53.050 -0.040 0.000 0.855 97 N CB -0.333 38.147 38.487 -0.011 0.000 1.033 97 N HN 0.275 nan 8.380 nan 0.000 0.423 98 A N 1.149 123.991 122.820 0.036 0.000 1.933 98 A HA -0.063 4.262 4.320 0.008 0.000 0.218 98 A C 2.401 180.044 177.584 0.098 0.000 1.175 98 A CA 0.882 52.968 52.037 0.082 0.000 0.628 98 A CB -0.635 18.480 19.000 0.191 0.000 0.814 98 A HN 0.215 nan 8.150 nan 0.000 0.444 99 I N 0.744 121.380 120.570 0.110 0.000 2.127 99 I HA -0.277 3.898 4.170 0.008 0.000 0.241 99 I C 2.503 178.700 176.117 0.133 0.000 1.075 99 I CA 1.805 63.185 61.300 0.133 0.000 1.334 99 I CB -0.403 37.535 38.000 -0.104 0.000 1.040 99 I HN 0.543 nan 8.210 nan 0.000 0.405 100 I N -1.140 119.447 120.570 0.028 0.000 2.361 100 I HA -0.242 3.933 4.170 0.008 0.000 0.251 100 I C 2.325 178.471 176.117 0.048 0.000 1.133 100 I CA 1.707 63.025 61.300 0.030 0.000 1.413 100 I CB -0.856 37.132 38.000 -0.020 0.000 1.073 100 I HN 0.371 nan 8.210 nan 0.000 0.424 101 E N 1.232 121.453 120.200 0.034 0.000 2.072 101 E HA -0.249 4.106 4.350 0.008 0.000 0.191 101 E C 2.149 178.737 176.600 -0.021 0.000 0.985 101 E CA 1.379 57.788 56.400 0.015 0.000 0.801 101 E CB -0.220 29.504 29.700 0.039 0.000 0.750 101 E HN 0.590 nan 8.360 nan 0.000 0.452 102 F N -0.032 119.767 119.950 -0.252 0.000 2.163 102 F HA -0.176 4.356 4.527 0.008 0.000 0.297 102 F C 2.102 177.840 175.800 -0.103 0.000 1.094 102 F CA 1.291 59.035 58.000 -0.428 0.000 1.290 102 F CB -0.304 38.179 39.000 -0.861 0.000 1.017 102 F HN 0.088 nan 8.300 nan 0.000 0.483 103 Y N 1.364 121.642 120.300 -0.036 0.000 2.097 103 Y HA -0.299 4.256 4.550 0.009 0.000 0.282 103 Y C 2.910 178.705 175.900 -0.175 0.000 1.152 103 Y CA 2.647 60.715 58.100 -0.053 0.000 1.136 103 Y CB -0.923 37.543 38.460 0.010 0.000 0.975 103 Y HN 0.214 nan 8.280 nan 0.000 0.498 104 T N -2.489 112.056 114.554 -0.014 0.000 2.867 104 T HA -0.148 4.207 4.350 0.008 0.000 0.268 104 T C 1.555 176.042 174.700 -0.355 0.000 1.057 104 T CA 1.578 63.511 62.100 -0.278 0.000 1.136 104 T CB -0.383 68.352 68.868 -0.222 0.000 0.874 104 T HN 0.511 nan 8.240 nan 0.000 0.466 105 E N 0.437 120.467 120.200 -0.283 0.000 2.028 105 E HA -0.034 4.321 4.350 0.008 0.000 0.190 105 E C 1.012 177.369 176.600 -0.406 0.000 0.984 105 E CA 1.084 57.266 56.400 -0.362 0.000 0.800 105 E CB -0.154 29.259 29.700 -0.478 0.000 0.758 105 E HN 0.662 nan 8.360 nan 0.000 0.448 106 Y N 0.237 120.288 120.300 -0.415 0.000 2.583 106 Y HA 0.008 4.563 4.550 0.008 0.000 0.294 106 Y C 1.249 176.997 175.900 -0.254 0.000 1.170 106 Y CA -0.473 57.401 58.100 -0.376 0.000 1.265 106 Y CB -0.153 37.905 38.460 -0.669 0.000 1.119 106 Y HN 0.249 nan 8.280 nan 0.000 0.522 107 Y N -0.658 119.450 120.300 -0.320 0.000 2.439 107 Y HA -0.014 4.541 4.550 0.008 0.000 0.292 107 Y C 1.505 177.302 175.900 -0.171 0.000 1.130 107 Y CA 0.102 58.001 58.100 -0.334 0.000 1.254 107 Y CB -0.705 37.581 38.460 -0.290 0.000 1.000 107 Y HN -0.049 nan 8.280 nan 0.000 0.554 108 K N 0.180 120.439 120.400 -0.235 0.000 2.062 108 K HA -0.071 4.254 4.320 0.008 0.000 0.205 108 K C 0.840 177.350 176.600 -0.149 0.000 1.051 108 K CA 1.264 57.370 56.287 -0.302 0.000 0.941 108 K CB -0.313 32.055 32.500 -0.220 0.000 0.719 108 K HN 0.264 nan 8.250 nan 0.000 0.440 109 T N 1.533 116.046 114.554 -0.069 0.000 2.769 109 T HA 0.057 4.412 4.350 0.008 0.000 0.293 109 T C 0.745 175.429 174.700 -0.027 0.000 0.931 109 T CA -0.374 61.715 62.100 -0.017 0.000 1.139 109 T CB 0.295 69.201 68.868 0.064 0.000 0.881 109 T HN 0.079 nan 8.240 nan 0.000 0.532 110 N N 3.043 121.727 118.700 -0.027 0.000 2.416 110 N HA -0.024 4.721 4.740 0.008 0.000 0.177 110 N C 2.023 177.534 175.510 0.001 0.000 1.036 110 N CA 0.530 53.567 53.050 -0.022 0.000 0.901 110 N CB 0.041 38.514 38.487 -0.022 0.000 0.976 110 N HN 0.567 nan 8.380 nan 0.000 0.444 111 S N 1.488 117.196 115.700 0.012 0.000 2.374 111 S HA -0.102 4.373 4.470 0.008 0.000 0.227 111 S C 1.974 176.592 174.600 0.031 0.000 1.037 111 S CA 1.075 59.289 58.200 0.024 0.000 1.024 111 S CB -0.164 63.054 63.200 0.030 0.000 0.861 111 S HN 0.558 nan 8.310 nan 0.000 0.456 112 I N -1.417 119.172 120.570 0.032 0.000 3.854 112 I HA 0.199 4.374 4.170 0.008 0.000 0.312 112 I C 1.950 178.089 176.117 0.037 0.000 1.273 112 I CA 0.371 61.703 61.300 0.052 0.000 1.298 112 I CB -0.354 37.694 38.000 0.080 0.000 1.071 112 I HN 0.075 nan 8.210 nan 0.000 0.428 113 N N 2.660 121.351 118.700 -0.015 0.000 2.025 113 N HA -0.259 4.486 4.740 0.008 0.000 0.194 113 N C 1.949 177.480 175.510 0.035 0.000 1.044 113 N CA 2.921 55.941 53.050 -0.050 0.000 0.851 113 N CB -0.214 38.230 38.487 -0.071 0.000 1.036 113 N HN 0.603 nan 8.380 nan 0.000 0.422 114 E N 1.537 121.760 120.200 0.038 0.000 2.070 114 E HA -0.222 4.133 4.350 0.008 0.000 0.197 114 E C 2.065 178.708 176.600 0.072 0.000 1.004 114 E CA 1.911 58.345 56.400 0.056 0.000 0.805 114 E CB -0.821 28.902 29.700 0.040 0.000 0.744 114 E HN 0.614 nan 8.360 nan 0.000 0.451 115 K N -0.883 119.557 120.400 0.067 0.000 2.103 115 K HA -0.023 4.302 4.320 0.008 0.000 0.207 115 K C 2.477 179.138 176.600 0.101 0.000 1.048 115 K CA 1.743 58.074 56.287 0.072 0.000 0.930 115 K CB -0.178 32.359 32.500 0.062 0.000 0.716 115 K HN 0.379 nan 8.250 nan 0.000 0.444 116 M N 0.530 120.211 119.600 0.134 0.000 2.288 116 M HA -0.091 4.394 4.480 0.008 0.000 0.266 116 M C 1.413 177.855 176.300 0.238 0.000 1.072 116 M CA 0.992 56.415 55.300 0.205 0.000 1.132 116 M CB -0.214 32.552 32.600 0.278 0.000 1.386 116 M HN 0.104 nan 8.290 nan 0.000 0.432 117 N N 1.409 120.237 118.700 0.213 0.000 2.142 117 N HA -0.131 4.614 4.740 0.008 0.000 0.186 117 N C 2.036 177.632 175.510 0.144 0.000 1.023 117 N CA 2.028 55.192 53.050 0.190 0.000 0.852 117 N CB -0.693 37.888 38.487 0.157 0.000 0.998 117 N HN 0.367 nan 8.380 nan 0.000 0.424 118 K N 1.645 122.114 120.400 0.115 0.000 2.044 118 K HA -0.061 4.264 4.320 0.008 0.000 0.210 118 K C 2.301 178.963 176.600 0.103 0.000 1.049 118 K CA 1.390 57.732 56.287 0.092 0.000 0.927 118 K CB -1.302 31.241 32.500 0.072 0.000 0.713 118 K HN 0.197 nan 8.250 nan 0.000 0.443 119 L N -0.091 121.204 121.223 0.120 0.000 2.093 119 L HA -0.133 4.212 4.340 0.008 0.000 0.208 119 L C 2.907 179.882 176.870 0.175 0.000 1.085 119 L CA 1.497 56.414 54.840 0.128 0.000 0.755 119 L CB -0.202 41.940 42.059 0.137 0.000 0.904 119 L HN 0.518 nan 8.230 nan 0.000 0.435 120 E N 0.546 120.875 120.200 0.214 0.000 2.072 120 E HA -0.196 4.159 4.350 0.008 0.000 0.191 120 E C 1.948 178.699 176.600 0.252 0.000 0.985 120 E CA 1.232 57.810 56.400 0.297 0.000 0.801 120 E CB 0.000 29.852 29.700 0.253 0.000 0.750 120 E HN 0.314 nan 8.360 nan 0.000 0.452 121 N N 0.553 119.346 118.700 0.156 0.000 2.104 121 N HA -0.157 4.588 4.740 0.008 0.000 0.190 121 N C 1.527 177.089 175.510 0.087 0.000 1.024 121 N CA 1.274 54.382 53.050 0.097 0.000 0.853 121 N CB -0.153 38.374 38.487 0.066 0.000 1.008 121 N HN 0.236 nan 8.380 nan 0.000 0.424 122 K N 0.032 120.497 120.400 0.107 0.000 2.057 122 K HA -0.139 4.187 4.320 0.008 0.000 0.206 122 K C 2.031 178.717 176.600 0.142 0.000 1.050 122 K CA 0.883 57.232 56.287 0.102 0.000 0.935 122 K CB -0.315 32.238 32.500 0.088 0.000 0.715 122 K HN 0.303 nan 8.250 nan 0.000 0.439 123 Y N 1.185 121.499 120.300 0.023 0.000 2.333 123 Y HA -0.097 4.459 4.550 0.010 0.000 0.290 123 Y C 1.561 177.558 175.900 0.161 0.000 1.144 123 Y CA 1.046 59.164 58.100 0.030 0.000 1.228 123 Y CB -0.129 38.224 38.460 -0.178 0.000 0.985 123 Y HN -0.056 nan 8.280 nan 0.000 0.542 124 I N -0.047 120.414 120.570 -0.182 0.000 2.585 124 I HA -0.127 4.048 4.170 0.008 0.000 0.254 124 I C 1.919 178.068 176.117 0.054 0.000 1.129 124 I CA 1.241 62.462 61.300 -0.132 0.000 1.455 124 I CB -0.343 37.608 38.000 -0.082 0.000 1.111 124 I HN 0.133 nan 8.210 nan 0.000 0.433 125 D N 1.412 121.846 120.400 0.057 0.000 2.158 125 D HA -0.219 4.426 4.640 0.008 0.000 0.197 125 D C 2.224 178.584 176.300 0.100 0.000 0.995 125 D CA 1.525 55.581 54.000 0.094 0.000 0.846 125 D CB 0.111 40.951 40.800 0.067 0.000 0.941 125 D HN 0.302 nan 8.370 nan 0.000 0.456 126 A N -0.535 122.291 122.820 0.009 0.000 1.915 126 A HA -0.271 4.054 4.320 0.008 0.000 0.220 126 A C 2.070 179.477 177.584 -0.296 0.000 1.198 126 A CA 1.836 53.792 52.037 -0.134 0.000 0.647 126 A CB -1.320 17.447 19.000 -0.388 0.000 0.825 126 A HN 0.451 nan 8.150 nan 0.000 0.456 127 Y N -1.532 118.633 120.300 -0.226 0.000 2.263 127 Y HA -0.125 4.428 4.550 0.006 0.000 0.292 127 Y C 2.408 178.277 175.900 -0.053 0.000 1.130 127 Y CA 1.507 59.450 58.100 -0.260 0.000 1.179 127 Y CB -0.883 37.509 38.460 -0.113 0.000 0.998 127 Y HN 0.619 nan 8.280 nan 0.000 0.532 128 H N -0.336 118.845 119.070 0.185 0.000 2.289 128 H HA -0.187 4.375 4.556 0.011 0.000 0.296 128 H C 2.173 177.598 175.328 0.161 0.000 1.091 128 H CA 2.452 58.624 56.048 0.206 0.000 1.274 128 H CB -0.386 29.460 29.762 0.140 0.000 1.364 128 H HN 0.073 nan 8.280 nan 0.000 0.490 129 V N 0.543 120.568 119.914 0.186 0.000 2.261 129 V HA -0.276 3.849 4.120 0.008 0.000 0.246 129 V C 2.623 178.763 176.094 0.076 0.000 1.047 129 V CA 2.088 64.463 62.300 0.124 0.000 1.015 129 V CB -0.636 31.267 31.823 0.132 0.000 0.642 129 V HN 0.454 nan 8.190 nan 0.000 0.446 130 I N -0.734 119.847 120.570 0.019 0.000 2.145 130 I HA -0.319 3.856 4.170 0.008 0.000 0.244 130 I C 2.321 178.516 176.117 0.130 0.000 1.075 130 I CA 2.030 63.329 61.300 -0.001 0.000 1.332 130 I CB -0.436 37.442 38.000 -0.203 0.000 1.033 130 I HN 0.240 nan 8.210 nan 0.000 0.410 131 F N 0.545 120.645 119.950 0.250 0.000 2.234 131 F HA -0.090 4.440 4.527 0.004 0.000 0.296 131 F C 2.490 178.433 175.800 0.237 0.000 1.089 131 F CA 1.078 59.254 58.000 0.293 0.000 1.343 131 F CB -0.788 38.226 39.000 0.023 0.000 1.040 131 F HN -0.070 nan 8.300 nan 0.000 0.498 132 K N 0.380 120.889 120.400 0.182 0.000 2.057 132 K HA -0.181 4.144 4.320 0.008 0.000 0.207 132 K C 1.939 178.599 176.600 0.100 0.000 1.049 132 K CA 1.504 57.831 56.287 0.065 0.000 0.931 132 K CB 0.030 32.497 32.500 -0.055 0.000 0.714 132 K HN 0.075 nan 8.250 nan 0.000 0.440 133 E N -0.189 120.071 120.200 0.101 0.000 2.072 133 E HA -0.102 4.253 4.350 0.008 0.000 0.191 133 E C 2.066 178.652 176.600 -0.023 0.000 0.985 133 E CA 1.205 57.630 56.400 0.041 0.000 0.801 133 E CB -0.558 29.163 29.700 0.035 0.000 0.750 133 E HN 0.522 nan 8.360 nan 0.000 0.452 134 G N 2.102 110.899 108.800 -0.005 0.000 2.476 134 G HA2 -0.336 3.629 3.960 0.008 0.000 0.218 134 G HA3 -0.336 3.629 3.960 0.008 0.000 0.218 134 G C 1.560 176.231 174.900 -0.383 0.000 1.164 134 G CA 1.079 45.892 45.100 -0.480 0.000 0.768 134 G HN 0.200 nan 8.290 nan 0.000 0.560 135 N N 0.517 119.240 118.700 0.039 0.000 2.037 135 N HA -0.096 4.649 4.740 0.008 0.000 0.196 135 N C 2.280 177.778 175.510 -0.019 0.000 1.034 135 N CA 1.063 54.156 53.050 0.072 0.000 0.861 135 N CB -0.516 38.058 38.487 0.144 0.000 1.039 135 N HN 0.349 nan 8.380 nan 0.000 0.427 136 L N 0.248 121.458 121.223 -0.020 0.000 2.093 136 L HA -0.066 4.279 4.340 0.008 0.000 0.208 136 L C 0.852 177.686 176.870 -0.061 0.000 1.085 136 L CA 0.874 55.698 54.840 -0.028 0.000 0.755 136 L CB -0.231 41.821 42.059 -0.012 0.000 0.904 136 L HN 0.182 nan 8.230 nan 0.000 0.435 137 N N 0.165 118.799 118.700 -0.109 0.000 2.295 137 N HA 0.094 4.839 4.740 0.008 0.000 0.221 137 N C 1.123 176.536 175.510 -0.162 0.000 1.129 137 N CA 0.834 53.809 53.050 -0.125 0.000 0.836 137 N CB 0.907 39.313 38.487 -0.135 0.000 1.040 137 N HN 0.360 nan 8.380 nan 0.000 0.494 138 G N 1.396 110.102 108.800 -0.157 0.000 2.168 138 G HA2 -0.314 3.651 3.960 0.008 0.000 0.257 138 G HA3 -0.314 3.651 3.960 0.008 0.000 0.257 138 G C 0.821 175.607 174.900 -0.190 0.000 0.997 138 G CA 0.382 45.403 45.100 -0.132 0.000 0.708 138 G HN 0.446 nan 8.290 nan 0.000 0.520 139 E N -1.787 118.174 120.200 -0.397 0.000 2.285 139 E HA 0.165 4.520 4.350 0.008 0.000 0.194 139 E C 0.945 177.377 176.600 -0.280 0.000 0.997 139 E CA 1.217 57.313 56.400 -0.507 0.000 0.845 139 E CB 0.115 29.206 29.700 -1.015 0.000 0.782 139 E HN 0.905 nan 8.360 nan 0.000 0.491 140 W N -1.844 119.464 121.300 0.014 0.000 2.882 140 W HA 0.476 5.135 4.660 -0.002 0.000 0.382 140 W C -1.300 175.209 176.519 -0.017 0.000 1.143 140 W CA -0.995 56.346 57.345 -0.007 0.000 1.155 140 W CB 0.410 29.862 29.460 -0.013 0.000 1.466 140 W HN -0.462 nan 8.180 nan 0.000 0.570 141 S N 1.118 116.995 115.700 0.294 0.000 2.596 141 S HA 0.754 5.229 4.470 0.008 0.000 0.318 141 S C -1.022 173.622 174.600 0.073 0.000 1.097 141 S CA -0.584 57.711 58.200 0.158 0.000 1.080 141 S CB 0.139 63.381 63.200 0.071 0.000 0.991 141 S HN 0.370 nan 8.310 nan 0.000 0.471 142 I N 3.640 124.248 120.570 0.064 0.000 2.499 142 I HA 0.377 4.552 4.170 0.008 0.000 0.288 142 I C 0.192 176.292 176.117 -0.028 0.000 1.048 142 I CA -0.681 60.586 61.300 -0.055 0.000 1.062 142 I CB 2.041 39.947 38.000 -0.158 0.000 1.238 142 I HN 0.491 nan 8.210 nan 0.000 0.426 143 N N 2.621 121.293 118.700 -0.048 0.000 2.392 143 N HA -0.001 4.744 4.740 0.008 0.000 0.177 143 N C -0.054 175.442 175.510 -0.023 0.000 1.066 143 N CA 0.680 53.716 53.050 -0.025 0.000 0.895 143 N CB 0.407 38.879 38.487 -0.025 0.000 0.988 143 N HN 0.551 nan 8.380 nan 0.000 0.457 144 D N 0.720 121.090 120.400 -0.051 0.000 2.443 144 D HA 0.160 4.805 4.640 0.008 0.000 0.281 144 D C 0.911 177.177 176.300 -0.057 0.000 1.210 144 D CA -0.254 53.726 54.000 -0.033 0.000 0.875 144 D CB 0.941 41.720 40.800 -0.034 0.000 1.125 144 D HN -0.295 nan 8.370 nan 0.000 0.503 145 V N 2.536 122.432 119.914 -0.030 0.000 2.490 145 V HA -0.214 3.911 4.120 0.008 0.000 0.250 145 V C 2.218 178.363 176.094 0.085 0.000 1.061 145 V CA 1.223 63.501 62.300 -0.037 0.000 1.064 145 V CB -0.291 31.485 31.823 -0.078 0.000 0.670 145 V HN 0.497 nan 8.190 nan 0.000 0.461 146 N N 0.764 119.558 118.700 0.157 0.000 2.084 146 N HA -0.139 4.606 4.740 0.008 0.000 0.190 146 N C 1.967 177.528 175.510 0.086 0.000 1.030 146 N CA 1.775 54.937 53.050 0.187 0.000 0.849 146 N CB -0.405 38.166 38.487 0.140 0.000 1.012 146 N HN 0.504 nan 8.380 nan 0.000 0.423 147 A N 1.050 123.886 122.820 0.027 0.000 1.873 147 A HA -0.063 4.262 4.320 0.008 0.000 0.215 147 A C 2.533 180.097 177.584 -0.033 0.000 1.186 147 A CA 1.339 53.373 52.037 -0.005 0.000 0.616 147 A CB -0.829 18.157 19.000 -0.024 0.000 0.823 147 A HN 0.108 nan 8.150 nan 0.000 0.442 148 V N 0.196 120.046 119.914 -0.107 0.000 2.490 148 V HA -0.203 3.922 4.120 0.008 0.000 0.250 148 V C 2.713 178.727 176.094 -0.133 0.000 1.061 148 V CA 2.156 64.333 62.300 -0.205 0.000 1.064 148 V CB -0.758 30.737 31.823 -0.547 0.000 0.670 148 V HN 0.551 nan 8.190 nan 0.000 0.461 149 S N -0.253 115.464 115.700 0.027 0.000 2.345 149 S HA -0.185 4.290 4.470 0.008 0.000 0.220 149 S C 1.988 176.581 174.600 -0.012 0.000 1.031 149 S CA 1.393 59.712 58.200 0.198 0.000 0.996 149 S CB -0.258 63.137 63.200 0.325 0.000 0.882 149 S HN 0.583 nan 8.310 nan 0.000 0.445 150 K N 0.872 121.273 120.400 0.001 0.000 2.044 150 K HA -0.106 4.219 4.320 0.008 0.000 0.210 150 K C 2.008 178.568 176.600 -0.067 0.000 1.049 150 K CA 1.499 57.766 56.287 -0.034 0.000 0.927 150 K CB -0.459 32.044 32.500 0.005 0.000 0.713 150 K HN 0.338 nan 8.250 nan 0.000 0.443 151 I N 0.842 121.388 120.570 -0.040 0.000 2.163 151 I HA -0.279 3.896 4.170 0.008 0.000 0.240 151 I C 2.590 178.644 176.117 -0.104 0.000 1.081 151 I CA 1.142 62.439 61.300 -0.005 0.000 1.353 151 I CB -0.505 37.556 38.000 0.100 0.000 1.054 151 I HN 0.161 nan 8.210 nan 0.000 0.407 152 A N 0.984 123.649 122.820 -0.259 0.000 1.873 152 A HA -0.273 4.052 4.320 0.008 0.000 0.218 152 A C 2.557 179.765 177.584 -0.626 0.000 1.193 152 A CA 2.403 54.110 52.037 -0.550 0.000 0.629 152 A CB -1.117 17.546 19.000 -0.562 0.000 0.826 152 A HN 0.459 nan 8.150 nan 0.000 0.447 153 A N 0.193 122.546 122.820 -0.779 0.000 1.859 153 A HA -0.253 4.072 4.320 0.008 0.000 0.217 153 A C 1.953 179.496 177.584 -0.069 0.000 1.198 153 A CA 1.977 53.728 52.037 -0.477 0.000 0.629 153 A CB -0.764 17.962 19.000 -0.456 0.000 0.830 153 A HN 0.596 nan 8.150 nan 0.000 0.446 154 N N 0.259 118.933 118.700 -0.043 0.000 2.188 154 N HA -0.071 4.674 4.740 0.008 0.000 0.184 154 N C 1.903 177.412 175.510 -0.002 0.000 1.018 154 N CA 1.423 54.504 53.050 0.052 0.000 0.858 154 N CB -0.617 37.901 38.487 0.051 0.000 0.989 154 N HN 0.495 nan 8.380 nan 0.000 0.426 155 A N 1.104 123.887 122.820 -0.062 0.000 1.865 155 A HA -0.105 4.220 4.320 0.008 0.000 0.217 155 A C 2.560 179.946 177.584 -0.330 0.000 1.191 155 A CA 1.491 53.449 52.037 -0.132 0.000 0.623 155 A CB -0.927 18.061 19.000 -0.020 0.000 0.826 155 A HN 0.092 nan 8.150 nan 0.000 0.444 156 V N 1.023 120.740 119.914 -0.328 0.000 2.295 156 V HA -0.260 3.865 4.120 0.008 0.000 0.246 156 V C 2.508 178.526 176.094 -0.127 0.000 1.049 156 V CA 2.244 64.363 62.300 -0.302 0.000 1.024 156 V CB -1.015 30.757 31.823 -0.085 0.000 0.648 156 V HN 0.674 nan 8.190 nan 0.000 0.447 157 N N 0.766 119.492 118.700 0.043 0.000 2.205 157 N HA -0.131 4.614 4.740 0.008 0.000 0.186 157 N C 1.833 177.279 175.510 -0.107 0.000 1.015 157 N CA 1.634 54.743 53.050 0.097 0.000 0.862 157 N CB -0.446 38.156 38.487 0.191 0.000 0.986 157 N HN 0.490 nan 8.380 nan 0.000 0.429 158 G N 1.149 109.898 108.800 -0.084 0.000 2.421 158 G HA2 -0.149 3.816 3.960 0.008 0.000 0.216 158 G HA3 -0.149 3.816 3.960 0.008 0.000 0.216 158 G C 1.546 176.427 174.900 -0.032 0.000 1.171 158 G CA 0.528 45.622 45.100 -0.009 0.000 0.775 158 G HN 0.242 nan 8.290 nan 0.000 0.543 159 I N 0.957 121.446 120.570 -0.136 0.000 2.163 159 I HA -0.124 4.051 4.170 0.008 0.000 0.243 159 I C 3.003 179.046 176.117 -0.124 0.000 1.085 159 I CA 0.738 61.956 61.300 -0.138 0.000 1.347 159 I CB -1.299 36.544 38.000 -0.261 0.000 1.044 159 I HN 0.029 nan 8.210 nan 0.000 0.408 160 V N 0.867 120.681 119.914 -0.166 0.000 2.261 160 V HA -0.276 3.849 4.120 0.008 0.000 0.246 160 V C 2.569 178.559 176.094 -0.173 0.000 1.047 160 V CA 2.474 64.675 62.300 -0.165 0.000 1.015 160 V CB -1.086 30.628 31.823 -0.183 0.000 0.642 160 V HN 0.448 nan 8.190 nan 0.000 0.446 161 T N -0.203 114.175 114.554 -0.293 0.000 2.812 161 T HA -0.047 4.308 4.350 0.008 0.000 0.264 161 T C 1.555 176.048 174.700 -0.346 0.000 1.042 161 T CA 1.485 63.327 62.100 -0.430 0.000 1.140 161 T CB -0.265 68.123 68.868 -0.800 0.000 0.870 161 T HN 0.377 nan 8.240 nan 0.000 0.445 162 F N 1.219 121.146 119.950 -0.038 0.000 2.582 162 F HA 0.279 4.810 4.527 0.008 0.000 0.290 162 F C 1.723 177.503 175.800 -0.032 0.000 1.115 162 F CA -0.319 57.661 58.000 -0.034 0.000 1.445 162 F CB -1.213 37.765 39.000 -0.036 0.000 1.126 162 F HN -0.055 nan 8.300 nan 0.000 0.574 166 Q N 0.883 120.681 119.800 -0.003 0.000 2.468 166 Q HA 0.310 4.655 4.340 0.008 0.000 0.263 166 Q C -1.402 174.596 176.000 -0.003 0.000 0.979 166 Q CA -0.549 55.254 55.803 -0.001 0.000 0.932 166 Q CB 1.599 30.337 28.738 -0.001 0.000 1.462 166 Q HN 0.754 nan 8.270 nan 0.000 0.403 167 N N 3.825 122.526 118.700 0.001 0.000 2.447 167 N HA -0.025 4.720 4.740 0.008 0.000 0.263 167 N C 0.576 176.086 175.510 -0.001 0.000 1.226 167 N CA 0.178 53.229 53.050 0.001 0.000 0.906 167 N CB 0.685 39.175 38.487 0.005 0.000 1.060 167 N HN 0.780 nan 8.380 nan 0.000 0.468 168 I N 4.726 125.294 120.570 -0.003 0.000 2.315 168 I HA -0.187 3.988 4.170 0.008 0.000 0.248 168 I C 1.755 177.872 176.117 0.000 0.000 1.117 168 I CA 1.145 62.441 61.300 -0.007 0.000 1.404 168 I CB -0.300 37.694 38.000 -0.009 0.000 1.071 168 I HN 0.577 nan 8.210 nan 0.000 0.419 169 N N 0.549 119.253 118.700 0.006 0.000 2.188 169 N HA -0.147 4.598 4.740 0.008 0.000 0.184 169 N C 1.699 177.220 175.510 0.018 0.000 1.018 169 N CA 1.022 54.080 53.050 0.012 0.000 0.858 169 N CB -0.192 38.303 38.487 0.013 0.000 0.989 169 N HN 0.402 nan 8.380 nan 0.000 0.426 170 E N 1.132 121.341 120.200 0.015 0.000 2.106 170 E HA -0.074 4.282 4.350 0.008 0.000 0.192 170 E C 2.027 178.640 176.600 0.022 0.000 0.984 170 E CA 0.607 57.019 56.400 0.021 0.000 0.806 170 E CB -0.133 29.578 29.700 0.018 0.000 0.750 170 E HN 0.371 nan 8.360 nan 0.000 0.458 171 R N 0.314 120.821 120.500 0.012 0.000 2.081 171 R HA -0.028 4.317 4.340 0.008 0.000 0.235 171 R C 2.543 178.851 176.300 0.013 0.000 1.131 171 R CA 1.033 57.136 56.100 0.004 0.000 0.960 171 R CB -0.317 29.974 30.300 -0.015 0.000 0.856 171 R HN 0.176 nan 8.270 nan 0.000 0.436 172 I N 0.843 121.424 120.570 0.018 0.000 2.252 172 I HA -0.277 3.898 4.170 0.008 0.000 0.245 172 I C 2.075 178.229 176.117 0.063 0.000 1.102 172 I CA 1.393 62.713 61.300 0.034 0.000 1.385 172 I CB -0.189 37.830 38.000 0.031 0.000 1.064 172 I HN 0.125 nan 8.210 nan 0.000 0.414 173 K N 0.804 121.238 120.400 0.057 0.000 2.026 173 K HA -0.153 4.172 4.320 0.008 0.000 0.208 173 K C 2.099 178.753 176.600 0.091 0.000 1.048 173 K CA 1.356 57.686 56.287 0.072 0.000 0.929 173 K CB -0.241 32.293 32.500 0.056 0.000 0.713 173 K HN 0.233 nan 8.250 nan 0.000 0.439 174 L N 0.203 121.471 121.223 0.076 0.000 2.042 174 L HA -0.211 4.134 4.340 0.008 0.000 0.210 174 L C 2.610 179.556 176.870 0.126 0.000 1.076 174 L CA 0.956 55.849 54.840 0.089 0.000 0.749 174 L CB -0.273 41.822 42.059 0.059 0.000 0.893 174 L HN 0.261 nan 8.230 nan 0.000 0.432 175 M N 0.035 119.696 119.600 0.102 0.000 2.132 175 M HA -0.146 4.339 4.480 0.008 0.000 0.263 175 M C 1.925 178.349 176.300 0.207 0.000 1.065 175 M CA 1.686 57.061 55.300 0.125 0.000 1.122 175 M CB -0.434 32.193 32.600 0.045 0.000 1.365 175 M HN 0.115 nan 8.290 nan 0.000 0.411 176 N N 0.238 119.062 118.700 0.208 0.000 2.149 176 N HA -0.179 4.567 4.740 0.008 0.000 0.188 176 N C 1.660 177.357 175.510 0.311 0.000 1.019 176 N CA 1.178 54.418 53.050 0.317 0.000 0.857 176 N CB -0.422 38.225 38.487 0.267 0.000 0.997 176 N HN 0.281 nan 8.380 nan 0.000 0.426 177 K N 0.803 121.341 120.400 0.230 0.000 2.057 177 K HA -0.025 4.300 4.320 0.008 0.000 0.206 177 K C 1.847 178.569 176.600 0.204 0.000 1.050 177 K CA 0.677 57.084 56.287 0.200 0.000 0.935 177 K CB -0.789 31.807 32.500 0.160 0.000 0.715 177 K HN 0.114 nan 8.250 nan 0.000 0.439 178 F N 0.910 120.918 119.950 0.097 0.000 2.069 178 F HA -0.214 4.322 4.527 0.014 0.000 0.298 178 F C 1.985 177.864 175.800 0.132 0.000 1.113 178 F CA 2.029 60.089 58.000 0.100 0.000 1.214 178 F CB -0.765 38.267 39.000 0.053 0.000 0.978 178 F HN 0.008 nan 8.300 nan 0.000 0.474 179 S N 0.005 115.715 115.700 0.016 0.000 2.365 179 S HA -0.338 4.137 4.470 0.008 0.000 0.225 179 S C 1.984 176.473 174.600 -0.184 0.000 1.039 179 S CA 1.623 59.721 58.200 -0.171 0.000 1.033 179 S CB -0.620 62.316 63.200 -0.440 0.000 0.887 179 S HN 0.635 nan 8.310 nan 0.000 0.447 180 Q N 0.559 120.344 119.800 -0.025 0.000 2.020 180 Q HA -0.106 4.239 4.340 0.008 0.000 0.202 180 Q C 2.090 178.111 176.000 0.036 0.000 0.982 180 Q CA 1.582 57.462 55.803 0.129 0.000 0.838 180 Q CB -0.263 28.627 28.738 0.252 0.000 0.899 180 Q HN 0.541 nan 8.270 nan 0.000 0.423 181 I N 0.009 120.574 120.570 -0.008 0.000 2.226 181 I HA -0.256 3.919 4.170 0.008 0.000 0.245 181 I C 2.114 178.155 176.117 -0.127 0.000 1.100 181 I CA 1.064 62.336 61.300 -0.046 0.000 1.374 181 I CB -0.302 37.688 38.000 -0.016 0.000 1.057 181 I HN 0.260 nan 8.210 nan 0.000 0.413 182 F N 1.343 121.056 119.950 -0.396 0.000 2.051 182 F HA -0.201 4.332 4.527 0.010 0.000 0.296 182 F C 2.305 177.900 175.800 -0.342 0.000 1.122 182 F CA 1.698 59.441 58.000 -0.428 0.000 1.201 182 F CB -0.212 38.426 39.000 -0.604 0.000 0.978 182 F HN -0.146 nan 8.300 nan 0.000 0.472 183 L N 0.179 121.346 121.223 -0.093 0.000 2.079 183 L HA -0.277 4.068 4.340 0.008 0.000 0.210 183 L C 1.854 178.644 176.870 -0.133 0.000 1.081 183 L CA 1.268 56.003 54.840 -0.174 0.000 0.752 183 L CB -0.801 41.246 42.059 -0.020 0.000 0.896 183 L HN 0.232 nan 8.230 nan 0.000 0.433 184 N N 0.175 118.827 118.700 -0.079 0.000 2.457 184 N HA -0.068 4.677 4.740 0.008 0.000 0.180 184 N C 1.798 177.231 175.510 -0.128 0.000 1.050 184 N CA 1.145 54.163 53.050 -0.054 0.000 0.906 184 N CB -0.232 38.253 38.487 -0.003 0.000 0.968 184 N HN 0.329 nan 8.380 nan 0.000 0.445 185 G N 0.865 109.521 108.800 -0.239 0.000 2.464 185 G HA2 -0.057 3.908 3.960 0.008 0.000 0.217 185 G HA3 -0.057 3.908 3.960 0.008 0.000 0.217 185 G C 1.591 176.289 174.900 -0.337 0.000 1.138 185 G CA 0.081 45.000 45.100 -0.301 0.000 0.793 185 G HN 0.205 nan 8.290 nan 0.000 0.539 186 L N 0.696 121.687 121.223 -0.388 0.000 2.109 186 L HA 0.087 4.432 4.340 0.008 0.000 0.207 186 L C 1.679 178.452 176.870 -0.162 0.000 1.086 186 L CA 0.260 54.895 54.840 -0.343 0.000 0.760 186 L CB -0.474 41.312 42.059 -0.455 0.000 0.910 186 L HN 0.066 nan 8.230 nan 0.000 0.437 187 S N 0.000 115.644 115.700 -0.093 0.000 2.498 187 S HA 0.000 4.475 4.470 0.008 0.000 0.327 187 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 187 S CB 0.000 63.227 63.200 0.044 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517