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 2hcu_1_A DATA FIRST_RESID -4 DATA SEQUENCE MGRGSMEEFT IYTGTTVPLM NDNIDTDQIL PKQFLKLIDK KGFGKYLMYE DATA SEQUENCE WRYLDNNYTE NPDFIFNQPE YREASILITG DNFGAGSSRE HAAWALADYG DATA SEQUENCE FKVIVAGSFG DIHYNNDLNN GILPIIQPKE VRDKLAKLKP TDEVTVNLFE DATA SEQUENCE QKIYSPVGDF SFDIDGEWKH KLLNGLD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 -4 M C 0.000 175.617 176.300 -1.139 0.000 1.140 -4 M CA 0.000 55.100 55.300 -0.333 0.000 0.988 -4 M CB 0.000 32.505 32.600 -0.158 0.000 1.302 -3 G N 0.220 108.175 108.800 -1.408 0.000 3.953 -3 G HA2 0.021 3.983 3.960 0.003 0.000 0.175 -3 G HA3 0.021 3.983 3.960 0.003 0.000 0.175 -3 G C 0.809 175.370 174.900 -0.565 0.000 0.875 -3 G CA 0.293 44.511 45.100 -1.470 0.000 0.908 -3 G HN 0.625 nan 8.290 nan 0.000 0.367 -2 R N 0.456 120.760 120.500 -0.327 0.000 2.159 -2 R HA -0.046 4.296 4.340 0.003 0.000 0.249 -2 R C 2.177 178.473 176.300 -0.006 0.000 1.136 -2 R CA 2.368 58.395 56.100 -0.122 0.000 0.951 -2 R CB -0.561 29.692 30.300 -0.079 0.000 0.876 -2 R HN 1.125 nan 8.270 nan 0.000 0.440 -1 G N -0.582 108.262 108.800 0.073 0.000 2.186 -1 G HA2 -0.320 3.642 3.960 0.003 0.000 0.266 -1 G HA3 -0.320 3.642 3.960 0.003 0.000 0.266 -1 G C -0.053 174.894 174.900 0.078 0.000 0.982 -1 G CA 0.658 45.833 45.100 0.126 0.000 0.670 -1 G HN 0.403 nan 8.290 nan 0.000 0.533 0 S N 0.971 116.696 115.700 0.042 0.000 2.549 0 S HA 0.540 5.012 4.470 0.003 0.000 0.279 0 S C 0.787 175.413 174.600 0.044 0.000 1.321 0 S CA -0.293 57.928 58.200 0.035 0.000 1.054 0 S CB 0.949 64.155 63.200 0.011 0.000 0.899 0 S HN 0.286 nan 8.310 nan 0.000 0.497 1 M N 3.736 123.370 119.600 0.057 0.000 2.194 1 M HA 0.140 4.622 4.480 0.003 0.000 0.347 1 M C 0.222 176.550 176.300 0.046 0.000 1.439 1 M CA 0.450 55.789 55.300 0.066 0.000 1.131 1 M CB -0.222 32.433 32.600 0.091 0.000 1.733 1 M HN 0.664 nan 8.290 nan 0.000 0.467 2 E N 2.070 122.295 120.200 0.042 0.000 2.214 2 E HA 0.254 4.606 4.350 0.003 0.000 0.274 2 E C -0.603 176.031 176.600 0.055 0.000 0.977 2 E CA -0.739 55.682 56.400 0.035 0.000 0.827 2 E CB 1.689 31.404 29.700 0.024 0.000 1.130 2 E HN 0.499 nan 8.360 nan 0.000 0.394 3 E N 2.409 122.634 120.200 0.041 0.000 2.344 3 E HA 0.090 4.442 4.350 0.003 0.000 0.270 3 E C -1.495 175.148 176.600 0.070 0.000 1.021 3 E CA -0.068 56.360 56.400 0.046 0.000 0.887 3 E CB 0.489 30.200 29.700 0.019 0.000 0.997 3 E HN 0.391 nan 8.360 nan 0.000 0.429 4 F N 4.510 124.431 119.950 -0.049 0.000 2.539 4 F HA 0.222 4.751 4.527 0.004 0.000 0.328 4 F C 0.462 176.201 175.800 -0.101 0.000 1.148 4 F CA -0.260 57.709 58.000 -0.053 0.000 0.940 4 F CB 1.461 40.419 39.000 -0.071 0.000 1.194 4 F HN 0.590 nan 8.300 nan 0.000 0.438 5 T N 2.757 117.241 114.554 -0.116 0.000 3.397 5 T HA 0.470 4.822 4.350 0.003 0.000 0.233 5 T C 0.251 174.948 174.700 -0.005 0.000 0.969 5 T CA 0.058 62.076 62.100 -0.137 0.000 1.316 5 T CB 0.184 69.034 68.868 -0.031 0.000 1.175 5 T HN 0.298 nan 8.240 nan 0.000 0.381 6 I N 1.223 121.779 120.570 -0.023 0.000 2.498 6 I HA 0.607 4.779 4.170 0.003 0.000 0.290 6 I C -1.720 174.351 176.117 -0.076 0.000 1.032 6 I CA -1.244 60.099 61.300 0.072 0.000 1.073 6 I CB 2.246 40.339 38.000 0.155 0.000 1.251 6 I HN 0.359 nan 8.210 nan 0.000 0.426 7 Y N 4.466 124.676 120.300 -0.149 0.000 2.442 7 Y HA 0.575 5.127 4.550 0.003 0.000 0.344 7 Y C -0.869 175.037 175.900 0.010 0.000 0.976 7 Y CA -0.428 57.560 58.100 -0.187 0.000 1.040 7 Y CB 2.210 40.457 38.460 -0.355 0.000 1.228 7 Y HN 0.494 nan 8.280 nan 0.000 0.451 8 T N 4.603 118.650 114.554 -0.846 0.000 2.824 8 T HA 0.796 5.148 4.350 0.003 0.000 0.282 8 T C -0.316 173.932 174.700 -0.752 0.000 0.993 8 T CA -0.282 61.495 62.100 -0.539 0.000 0.967 8 T CB 1.327 70.040 68.868 -0.259 0.000 0.960 8 T HN 0.999 nan 8.240 nan 0.000 0.441 9 G N 1.254 109.890 108.800 -0.274 0.000 2.682 9 G HA2 0.712 4.674 3.960 0.003 0.000 0.303 9 G HA3 0.712 4.674 3.960 0.003 0.000 0.303 9 G C -0.596 174.329 174.900 0.041 0.000 1.341 9 G CA -0.561 44.489 45.100 -0.082 0.000 0.784 9 G HN 0.821 nan 8.290 nan 0.000 0.497 10 T N -2.292 112.305 114.554 0.071 0.000 2.948 10 T HA 0.762 5.114 4.350 0.003 0.000 0.285 10 T C 0.380 175.168 174.700 0.147 0.000 1.019 10 T CA 0.270 62.423 62.100 0.088 0.000 1.013 10 T CB 1.559 70.456 68.868 0.049 0.000 1.117 10 T HN 1.290 nan 8.240 nan 0.000 0.533 11 T N -1.865 112.792 114.554 0.171 0.000 2.942 11 T HA 0.722 5.074 4.350 0.003 0.000 0.289 11 T C -0.804 174.053 174.700 0.263 0.000 1.044 11 T CA -0.852 61.362 62.100 0.191 0.000 1.023 11 T CB 1.583 70.537 68.868 0.145 0.000 1.123 11 T HN 0.977 nan 8.240 nan 0.000 0.512 12 V N 2.646 122.644 119.914 0.141 0.000 2.733 12 V HA 0.709 4.831 4.120 0.003 0.000 0.306 12 V C -2.862 173.167 176.094 -0.108 0.000 1.084 12 V CA -2.303 59.953 62.300 -0.074 0.000 0.905 12 V CB 2.497 34.217 31.823 -0.172 0.000 1.010 12 V HN 0.962 nan 8.190 nan 0.000 0.424 13 P HA 0.493 nan 4.420 nan 0.000 0.298 13 P C -1.354 175.890 177.300 -0.092 0.000 1.314 13 P CA -0.636 62.403 63.100 -0.102 0.000 0.854 13 P CB 1.949 33.613 31.700 -0.059 0.000 1.019 14 L N 4.199 125.386 121.223 -0.060 0.000 2.563 14 L HA 0.321 4.662 4.340 0.003 0.000 0.259 14 L C 0.259 177.118 176.870 -0.018 0.000 1.034 14 L CA -0.032 54.789 54.840 -0.031 0.000 0.899 14 L CB 1.102 43.125 42.059 -0.060 0.000 1.159 14 L HN 0.145 nan 8.230 nan 0.000 0.456 15 M N 1.035 120.643 119.600 0.014 0.000 2.505 15 M HA 0.273 4.755 4.480 0.003 0.000 0.230 15 M C 0.146 176.465 176.300 0.031 0.000 1.153 15 M CA 0.054 55.354 55.300 -0.001 0.000 0.997 15 M CB -1.363 31.232 32.600 -0.007 0.000 1.606 15 M HN 0.510 nan 8.290 nan 0.000 0.481 16 N N 1.490 120.243 118.700 0.088 0.000 2.492 16 N HA 0.053 4.795 4.740 0.003 0.000 0.260 16 N C -0.343 175.214 175.510 0.078 0.000 1.215 16 N CA 0.250 53.374 53.050 0.125 0.000 0.923 16 N CB 0.573 39.232 38.487 0.288 0.000 1.092 16 N HN 0.078 nan 8.380 nan 0.000 0.448 17 D N 0.825 121.257 120.400 0.053 0.000 2.344 17 D HA 0.101 4.742 4.640 0.003 0.000 0.244 17 D C 0.167 176.486 176.300 0.031 0.000 1.134 17 D CA -0.002 54.012 54.000 0.023 0.000 0.930 17 D CB 0.145 40.947 40.800 0.003 0.000 1.175 17 D HN 0.549 nan 8.370 nan 0.000 0.437 18 N N -0.294 118.405 118.700 -0.002 0.000 2.740 18 N HA -0.210 4.532 4.740 0.003 0.000 0.248 18 N C -0.469 175.018 175.510 -0.039 0.000 1.062 18 N CA -0.059 52.975 53.050 -0.027 0.000 0.704 18 N CB -1.338 37.140 38.487 -0.015 0.000 0.968 18 N HN 0.408 nan 8.380 nan 0.000 0.547 19 I N 1.559 122.085 120.570 -0.073 0.000 2.460 19 I HA -0.013 4.159 4.170 0.003 0.000 0.297 19 I C 0.896 176.779 176.117 -0.390 0.000 1.139 19 I CA -0.046 61.140 61.300 -0.189 0.000 1.340 19 I CB -0.465 37.394 38.000 -0.236 0.000 1.444 19 I HN 0.241 nan 8.210 nan 0.000 0.557 20 D N 2.420 122.681 120.400 -0.232 0.000 2.383 20 D HA 0.110 4.752 4.640 0.003 0.000 0.248 20 D C 1.471 177.603 176.300 -0.281 0.000 1.170 20 D CA -0.442 53.414 54.000 -0.240 0.000 0.977 20 D CB 0.716 41.442 40.800 -0.123 0.000 1.120 20 D HN 0.533 nan 8.370 nan 0.000 0.481 21 T N -2.528 111.874 114.554 -0.252 0.000 2.849 21 T HA -0.251 4.101 4.350 0.003 0.000 0.270 21 T C 1.361 175.987 174.700 -0.123 0.000 1.066 21 T CA 1.517 63.487 62.100 -0.216 0.000 1.130 21 T CB -0.465 68.311 68.868 -0.153 0.000 0.864 21 T HN 0.460 nan 8.240 nan 0.000 0.481 22 D N 1.193 121.542 120.400 -0.085 0.000 2.144 22 D HA -0.059 4.583 4.640 0.003 0.000 0.200 22 D C 2.484 178.796 176.300 0.021 0.000 0.978 22 D CA 0.979 54.962 54.000 -0.029 0.000 0.833 22 D CB -0.169 40.616 40.800 -0.025 0.000 0.961 22 D HN 0.563 nan 8.370 nan 0.000 0.470 23 Q N -0.363 119.440 119.800 0.005 0.000 2.083 23 Q HA -0.060 4.282 4.340 0.003 0.000 0.198 23 Q C 2.449 178.440 176.000 -0.015 0.000 0.969 23 Q CA 0.822 56.669 55.803 0.073 0.000 0.838 23 Q CB 0.062 28.870 28.738 0.116 0.000 0.900 23 Q HN 0.405 nan 8.270 nan 0.000 0.436 24 I N 0.141 120.638 120.570 -0.121 0.000 2.179 24 I HA -0.195 3.977 4.170 0.003 0.000 0.242 24 I C 0.783 176.941 176.117 0.069 0.000 1.088 24 I CA 0.792 62.035 61.300 -0.094 0.000 1.357 24 I CB 0.154 38.035 38.000 -0.198 0.000 1.051 24 I HN 0.103 nan 8.210 nan 0.000 0.409 25 L N 1.227 122.501 121.223 0.085 0.000 2.529 25 L HA 0.494 4.836 4.340 0.003 0.000 0.260 25 L C -2.737 174.251 176.870 0.196 0.000 0.997 25 L CA -1.684 53.277 54.840 0.201 0.000 0.885 25 L CB 1.200 43.373 42.059 0.190 0.000 1.185 25 L HN -0.255 nan 8.230 nan 0.000 0.442 26 P HA 0.007 nan 4.420 nan 0.000 0.265 26 P C 0.266 177.542 177.300 -0.040 0.000 1.187 26 P CA 0.142 63.314 63.100 0.120 0.000 0.766 26 P CB 0.648 32.421 31.700 0.120 0.000 0.820 27 K N 3.138 123.464 120.400 -0.124 0.000 2.152 27 K HA -0.258 4.064 4.320 0.003 0.000 0.206 27 K C 1.795 178.240 176.600 -0.258 0.000 1.048 27 K CA 1.709 57.897 56.287 -0.165 0.000 0.933 27 K CB -0.075 32.342 32.500 -0.138 0.000 0.721 27 K HN 0.515 nan 8.250 nan 0.000 0.447 28 Q N -0.735 118.805 119.800 -0.434 0.000 2.234 28 Q HA -0.171 4.171 4.340 0.003 0.000 0.206 28 Q C 1.159 176.814 176.000 -0.575 0.000 0.980 28 Q CA 1.384 56.851 55.803 -0.560 0.000 0.869 28 Q CB -0.312 27.984 28.738 -0.737 0.000 0.912 28 Q HN 0.276 nan 8.270 nan 0.000 0.436 29 F N 0.864 120.693 119.950 -0.202 0.000 2.780 29 F HA 0.182 4.710 4.527 0.003 0.000 0.299 29 F C 1.486 177.275 175.800 -0.018 0.000 1.146 29 F CA 0.116 58.006 58.000 -0.184 0.000 1.428 29 F CB -0.091 38.755 39.000 -0.256 0.000 1.115 29 F HN -0.009 nan 8.300 nan 0.000 0.583 30 L N -0.534 120.653 121.223 -0.059 0.000 2.551 30 L HA -0.091 4.250 4.340 0.003 0.000 0.228 30 L C 1.855 178.681 176.870 -0.074 0.000 1.153 30 L CA 0.673 55.350 54.840 -0.272 0.000 0.851 30 L CB -0.541 41.291 42.059 -0.379 0.000 0.959 30 L HN -0.046 nan 8.230 nan 0.000 0.451 31 K N 0.268 120.668 120.400 0.001 0.000 2.365 31 K HA 0.078 4.400 4.320 0.003 0.000 0.199 31 K C 0.411 177.099 176.600 0.147 0.000 1.045 31 K CA 0.469 56.782 56.287 0.044 0.000 0.962 31 K CB -0.045 32.451 32.500 -0.007 0.000 0.759 31 K HN 0.194 nan 8.250 nan 0.000 0.469 32 L N 2.095 123.481 121.223 0.271 0.000 2.326 32 L HA 0.285 4.627 4.340 0.003 0.000 0.278 32 L C 0.497 177.674 176.870 0.511 0.000 1.092 32 L CA -0.913 54.136 54.840 0.349 0.000 0.810 32 L CB 0.549 42.806 42.059 0.331 0.000 1.153 32 L HN 0.098 nan 8.230 nan 0.000 0.439 33 I N -0.928 119.848 120.570 0.344 0.000 2.938 33 I HA 0.042 4.214 4.170 0.003 0.000 0.285 33 I C 0.945 177.296 176.117 0.390 0.000 1.182 33 I CA -0.420 61.073 61.300 0.322 0.000 1.388 33 I CB 0.457 38.562 38.000 0.176 0.000 1.390 33 I HN 0.698 nan 8.210 nan 0.000 0.600 34 D N 2.393 122.951 120.400 0.263 0.000 2.363 34 D HA -0.054 4.588 4.640 0.003 0.000 0.226 34 D C 1.592 177.855 176.300 -0.061 0.000 1.020 34 D CA 1.196 55.230 54.000 0.057 0.000 0.892 34 D CB -0.139 40.448 40.800 -0.355 0.000 0.900 34 D HN 0.757 nan 8.370 nan 0.000 0.531 35 K N 0.643 121.052 120.400 0.015 0.000 2.366 35 K HA 0.019 4.340 4.320 0.003 0.000 0.198 35 K C 1.274 177.856 176.600 -0.030 0.000 1.044 35 K CA 0.425 56.694 56.287 -0.030 0.000 0.973 35 K CB -0.514 31.978 32.500 -0.014 0.000 0.767 35 K HN 0.044 nan 8.250 nan 0.000 0.475 36 K N 0.357 120.745 120.400 -0.019 0.000 2.276 36 K HA 0.242 4.564 4.320 0.003 0.000 0.259 36 K C 0.651 177.090 176.600 -0.269 0.000 1.001 36 K CA 0.061 56.240 56.287 -0.181 0.000 0.927 36 K CB 0.694 33.006 32.500 -0.313 0.000 0.969 36 K HN 0.307 nan 8.250 nan 0.000 0.490 37 G N 0.747 109.395 108.800 -0.254 0.000 2.390 37 G HA2 0.334 4.296 3.960 0.003 0.000 0.270 37 G HA3 0.334 4.296 3.960 0.003 0.000 0.270 37 G C -0.093 174.619 174.900 -0.313 0.000 1.211 37 G CA -0.430 44.570 45.100 -0.167 0.000 0.842 37 G HN 0.433 nan 8.290 nan 0.000 0.519 38 F N 1.438 121.512 119.950 0.207 0.000 2.704 38 F HA 0.200 4.729 4.527 0.003 0.000 0.304 38 F C 2.457 178.392 175.800 0.226 0.000 1.094 38 F CA 0.264 58.464 58.000 0.333 0.000 1.275 38 F CB 0.595 39.853 39.000 0.430 0.000 1.073 38 F HN 0.572 nan 8.300 nan 0.000 0.586 39 G N 1.509 110.466 108.800 0.262 0.000 2.469 39 G HA2 -0.332 3.629 3.960 0.003 0.000 0.219 39 G HA3 -0.332 3.629 3.960 0.003 0.000 0.219 39 G C 1.716 176.759 174.900 0.237 0.000 1.150 39 G CA 1.294 46.564 45.100 0.283 0.000 0.763 39 G HN 0.477 nan 8.290 nan 0.000 0.561 40 K N -0.788 119.576 120.400 -0.059 0.000 2.362 40 K HA 0.007 4.329 4.320 0.003 0.000 0.200 40 K C 1.585 178.156 176.600 -0.047 0.000 1.046 40 K CA 0.978 57.178 56.287 -0.145 0.000 0.952 40 K CB -0.270 31.915 32.500 -0.526 0.000 0.753 40 K HN 0.398 nan 8.250 nan 0.000 0.466 41 Y N 0.974 121.386 120.300 0.187 0.000 2.462 41 Y HA 0.208 4.759 4.550 0.003 0.000 0.261 41 Y C 0.548 176.593 175.900 0.242 0.000 1.146 41 Y CA -1.313 56.833 58.100 0.077 0.000 1.283 41 Y CB -0.055 38.099 38.460 -0.509 0.000 1.090 41 Y HN -0.000 nan 8.280 nan 0.000 0.526 42 L N 1.424 122.870 121.223 0.371 0.000 2.559 42 L HA -0.048 4.294 4.340 0.003 0.000 0.274 42 L C 0.660 177.646 176.870 0.194 0.000 1.205 42 L CA 0.031 55.042 54.840 0.285 0.000 0.907 42 L CB -0.065 42.137 42.059 0.239 0.000 1.153 42 L HN 0.377 nan 8.230 nan 0.000 0.490 43 M N 3.779 123.438 119.600 0.099 0.000 2.682 43 M HA -0.350 4.132 4.480 0.003 0.000 0.196 43 M C 0.921 177.210 176.300 -0.019 0.000 0.542 43 M CA 1.106 56.326 55.300 -0.132 0.000 0.593 43 M CB -2.861 29.465 32.600 -0.457 0.000 2.183 43 M HN 0.911 nan 8.290 nan 0.000 0.663 44 Y N 1.464 121.845 120.300 0.134 0.000 2.096 44 Y HA -0.319 4.232 4.550 0.003 0.000 0.276 44 Y C 2.122 178.163 175.900 0.235 0.000 1.209 44 Y CA 3.074 61.365 58.100 0.319 0.000 1.137 44 Y CB -0.050 38.715 38.460 0.509 0.000 0.956 44 Y HN 0.438 nan 8.280 nan 0.000 0.506 45 E N -1.156 119.237 120.200 0.321 0.000 2.208 45 E HA -0.138 4.214 4.350 0.003 0.000 0.193 45 E C 1.583 178.169 176.600 -0.025 0.000 0.988 45 E CA 1.392 57.885 56.400 0.154 0.000 0.828 45 E CB -0.422 29.392 29.700 0.190 0.000 0.763 45 E HN 0.612 nan 8.360 nan 0.000 0.478 46 W N 0.006 121.043 121.300 -0.439 0.000 2.518 46 W HA 0.123 4.784 4.660 0.001 0.000 0.273 46 W C 2.274 178.199 176.519 -0.989 0.000 1.247 46 W CA 0.429 57.327 57.345 -0.745 0.000 1.288 46 W CB -0.222 28.554 29.460 -1.140 0.000 1.107 46 W HN 0.021 nan 8.180 nan 0.000 0.586 47 R N -1.550 118.512 120.500 -0.729 0.000 2.189 47 R HA 0.074 4.416 4.340 0.003 0.000 0.203 47 R C -0.302 175.649 176.300 -0.583 0.000 1.012 47 R CA 0.614 56.261 56.100 -0.756 0.000 1.015 47 R CB 0.006 29.819 30.300 -0.811 0.000 0.938 47 R HN 0.061 nan 8.270 nan 0.000 0.472 48 Y N -0.832 119.350 120.300 -0.196 0.000 2.562 48 Y HA 0.297 4.849 4.550 0.004 0.000 0.343 48 Y C 0.695 176.488 175.900 -0.178 0.000 1.025 48 Y CA -1.087 56.902 58.100 -0.184 0.000 1.082 48 Y CB 1.826 40.083 38.460 -0.338 0.000 1.264 48 Y HN -0.233 nan 8.280 nan 0.000 0.478 49 L N 0.472 121.728 121.223 0.055 0.000 2.416 49 L HA 0.126 4.468 4.340 0.003 0.000 0.216 49 L C -0.404 176.452 176.870 -0.024 0.000 1.098 49 L CA 0.503 55.345 54.840 0.003 0.000 0.840 49 L CB -0.125 41.947 42.059 0.022 0.000 0.981 49 L HN 0.752 nan 8.230 nan 0.000 0.462 50 D N -3.471 116.900 120.400 -0.048 0.000 2.825 50 D HA 0.066 4.708 4.640 0.003 0.000 0.327 50 D C -0.287 175.921 176.300 -0.152 0.000 1.277 50 D CA -0.754 53.205 54.000 -0.068 0.000 0.950 50 D CB 0.207 40.982 40.800 -0.043 0.000 1.438 50 D HN -0.223 nan 8.370 nan 0.000 0.526 51 N N -1.407 117.223 118.700 -0.115 0.000 2.383 51 N HA 0.155 4.897 4.740 0.003 0.000 0.192 51 N C 0.024 175.367 175.510 -0.279 0.000 1.141 51 N CA 0.036 52.996 53.050 -0.149 0.000 0.851 51 N CB -0.134 38.341 38.487 -0.020 0.000 0.976 51 N HN 0.238 nan 8.380 nan 0.000 0.465 52 N N -0.355 118.199 118.700 -0.243 0.000 2.238 52 N HA 0.136 4.878 4.740 0.003 0.000 0.222 52 N C -0.836 174.608 175.510 -0.111 0.000 1.133 52 N CA -0.174 52.794 53.050 -0.136 0.000 0.854 52 N CB 0.056 38.532 38.487 -0.018 0.000 1.041 52 N HN 0.132 nan 8.380 nan 0.000 0.510 53 Y N -2.397 117.793 120.300 -0.183 0.000 4.409 53 Y HA -0.302 4.250 4.550 0.003 0.000 0.228 53 Y C -0.174 175.747 175.900 0.036 0.000 1.108 53 Y CA 0.398 58.291 58.100 -0.345 0.000 1.955 53 Y CB -2.712 35.565 38.460 -0.305 0.000 1.615 53 Y HN -0.024 nan 8.280 nan 0.000 0.665 54 T N 1.854 116.482 114.554 0.125 0.000 2.817 54 T HA 0.154 4.506 4.350 0.003 0.000 0.295 54 T C 0.450 175.313 174.700 0.272 0.000 0.958 54 T CA -0.332 61.871 62.100 0.171 0.000 1.157 54 T CB 0.481 69.402 68.868 0.088 0.000 0.898 54 T HN 0.166 nan 8.240 nan 0.000 0.536 55 E N 2.816 123.177 120.200 0.269 0.000 2.373 55 E HA 0.036 4.388 4.350 0.003 0.000 0.267 55 E C 0.409 177.090 176.600 0.135 0.000 1.032 55 E CA -0.564 55.970 56.400 0.224 0.000 0.889 55 E CB 0.480 30.294 29.700 0.191 0.000 0.984 55 E HN 0.394 nan 8.360 nan 0.000 0.425 56 N N 4.149 122.903 118.700 0.090 0.000 2.405 56 N HA 0.029 4.770 4.740 0.003 0.000 0.260 56 N C -1.798 173.788 175.510 0.127 0.000 1.152 56 N CA -1.857 51.242 53.050 0.082 0.000 0.948 56 N CB 0.857 39.369 38.487 0.042 0.000 1.111 56 N HN 0.240 nan 8.380 nan 0.000 0.485 57 P HA 0.020 nan 4.420 nan 0.000 0.237 57 P C -0.091 177.278 177.300 0.114 0.000 1.178 57 P CA 0.720 63.884 63.100 0.107 0.000 0.766 57 P CB 0.582 32.331 31.700 0.082 0.000 0.876 58 D N -1.133 119.339 120.400 0.120 0.000 2.354 58 D HA 0.013 4.655 4.640 0.003 0.000 0.209 58 D C 0.266 176.680 176.300 0.190 0.000 1.015 58 D CA 0.042 54.116 54.000 0.123 0.000 0.867 58 D CB -0.094 40.758 40.800 0.087 0.000 0.933 58 D HN 0.145 nan 8.370 nan 0.000 0.520 59 F N 1.868 121.841 119.950 0.038 0.000 2.472 59 F HA 0.137 4.665 4.527 0.002 0.000 0.364 59 F C 1.366 177.207 175.800 0.069 0.000 1.090 59 F CA -0.917 57.103 58.000 0.033 0.000 1.188 59 F CB 0.597 39.589 39.000 -0.012 0.000 1.105 59 F HN -0.246 nan 8.300 nan 0.000 0.536 60 I N 5.707 126.032 120.570 -0.408 0.000 2.315 60 I HA -0.312 3.859 4.170 0.003 0.000 0.251 60 I C 1.643 177.627 176.117 -0.222 0.000 1.125 60 I CA 1.543 62.662 61.300 -0.300 0.000 1.392 60 I CB -0.273 37.531 38.000 -0.327 0.000 1.065 60 I HN 0.585 nan 8.210 nan 0.000 0.424 61 F N 1.072 120.524 119.950 -0.830 0.000 2.269 61 F HA -0.166 4.363 4.527 0.002 0.000 0.301 61 F C 2.151 177.932 175.800 -0.031 0.000 1.082 61 F CA 1.407 59.186 58.000 -0.369 0.000 1.360 61 F CB -1.544 37.226 39.000 -0.383 0.000 1.041 61 F HN 0.282 nan 8.300 nan 0.000 0.512 62 N N -0.885 117.914 118.700 0.165 0.000 2.463 62 N HA -0.063 4.678 4.740 0.003 0.000 0.181 62 N C 0.438 176.047 175.510 0.165 0.000 1.078 62 N CA -0.155 53.014 53.050 0.199 0.000 0.902 62 N CB -0.049 38.562 38.487 0.205 0.000 0.970 62 N HN 0.144 nan 8.380 nan 0.000 0.451 63 Q N 0.877 120.782 119.800 0.174 0.000 2.330 63 Q HA 0.047 4.389 4.340 0.003 0.000 0.279 63 Q C -1.615 174.480 176.000 0.159 0.000 1.024 63 Q CA -1.164 54.751 55.803 0.186 0.000 0.900 63 Q CB 0.948 29.853 28.738 0.278 0.000 1.221 63 Q HN 0.041 nan 8.270 nan 0.000 0.396 64 P HA -0.222 nan 4.420 nan 0.000 0.216 64 P C -0.062 177.242 177.300 0.005 0.000 1.154 64 P CA 1.407 64.534 63.100 0.045 0.000 0.865 64 P CB 0.326 32.040 31.700 0.023 0.000 0.789 65 E N -2.562 117.603 120.200 -0.058 0.000 2.418 65 E HA -0.123 4.229 4.350 0.003 0.000 0.197 65 E C 0.862 177.319 176.600 -0.238 0.000 1.026 65 E CA 0.931 57.209 56.400 -0.203 0.000 0.862 65 E CB -0.778 28.697 29.700 -0.375 0.000 0.799 65 E HN 0.464 nan 8.360 nan 0.000 0.518 66 Y N -0.435 119.872 120.300 0.012 0.000 2.481 66 Y HA 0.293 4.845 4.550 0.003 0.000 0.247 66 Y C 1.177 177.070 175.900 -0.012 0.000 1.151 66 Y CA -0.428 57.676 58.100 0.007 0.000 1.238 66 Y CB 0.446 38.922 38.460 0.026 0.000 1.179 66 Y HN -0.100 nan 8.280 nan 0.000 0.524 67 R N 0.229 120.793 120.500 0.106 0.000 2.316 67 R HA -0.010 4.332 4.340 0.003 0.000 0.202 67 R C 0.490 176.745 176.300 -0.074 0.000 1.029 67 R CA 0.831 56.956 56.100 0.042 0.000 1.018 67 R CB 0.148 30.471 30.300 0.038 0.000 0.888 67 R HN 0.194 nan 8.270 nan 0.000 0.471 68 E N 0.032 120.194 120.200 -0.062 0.000 2.603 68 E HA 0.180 4.531 4.350 0.003 0.000 0.211 68 E C -0.242 176.307 176.600 -0.086 0.000 0.995 68 E CA -0.150 56.183 56.400 -0.112 0.000 0.990 68 E CB 1.008 30.660 29.700 -0.081 0.000 1.036 68 E HN 0.179 nan 8.360 nan 0.000 0.475 69 A N 1.574 124.372 122.820 -0.036 0.000 2.531 69 A HA 0.187 4.509 4.320 0.003 0.000 0.236 69 A C 1.165 178.694 177.584 -0.092 0.000 1.062 69 A CA 0.641 52.694 52.037 0.027 0.000 0.760 69 A CB 0.237 19.323 19.000 0.144 0.000 0.995 69 A HN 0.158 nan 8.150 nan 0.000 0.501 70 S N 0.646 116.391 115.700 0.076 0.000 2.787 70 S HA 0.382 4.854 4.470 0.003 0.000 0.255 70 S C -0.083 174.746 174.600 0.381 0.000 1.051 70 S CA -0.133 58.133 58.200 0.111 0.000 1.124 70 S CB -0.258 63.050 63.200 0.180 0.000 1.104 70 S HN 0.535 nan 8.310 nan 0.000 0.623 71 I N 2.562 123.364 120.570 0.387 0.000 2.468 71 I HA 0.461 4.633 4.170 0.003 0.000 0.285 71 I C -1.447 174.772 176.117 0.169 0.000 1.039 71 I CA -0.901 60.565 61.300 0.276 0.000 1.074 71 I CB 2.100 40.229 38.000 0.216 0.000 1.228 71 I HN 0.136 nan 8.210 nan 0.000 0.436 72 L N 8.266 129.436 121.223 -0.088 0.000 2.282 72 L HA 0.564 4.906 4.340 0.003 0.000 0.288 72 L C -0.670 176.042 176.870 -0.264 0.000 1.033 72 L CA -0.205 54.422 54.840 -0.355 0.000 0.807 72 L CB 0.934 42.420 42.059 -0.955 0.000 1.209 72 L HN 0.297 nan 8.230 nan 0.000 0.423 73 I N 4.835 125.291 120.570 -0.190 0.000 2.339 73 I HA 0.502 4.673 4.170 0.003 0.000 0.290 73 I C 0.306 176.301 176.117 -0.204 0.000 0.994 73 I CA -0.179 61.015 61.300 -0.177 0.000 1.191 73 I CB 0.822 38.761 38.000 -0.101 0.000 1.343 73 I HN 0.715 nan 8.210 nan 0.000 0.458 74 T N 2.085 116.486 114.554 -0.254 0.000 2.693 74 T HA 0.746 5.098 4.350 0.003 0.000 0.278 74 T C 0.384 174.986 174.700 -0.164 0.000 0.994 74 T CA -0.716 61.257 62.100 -0.211 0.000 1.033 74 T CB 1.490 70.193 68.868 -0.275 0.000 1.342 74 T HN 0.608 nan 8.240 nan 0.000 0.538 75 G N -0.440 108.301 108.800 -0.098 0.000 2.531 75 G HA2 0.477 4.439 3.960 0.003 0.000 0.253 75 G HA3 0.477 4.439 3.960 0.003 0.000 0.253 75 G C -0.794 174.034 174.900 -0.121 0.000 1.439 75 G CA -0.517 44.533 45.100 -0.083 0.000 1.056 75 G HN 0.667 nan 8.290 nan 0.000 0.555 76 D N 0.067 120.414 120.400 -0.088 0.000 2.372 76 D HA 0.103 4.745 4.640 0.003 0.000 0.243 76 D C 0.844 177.094 176.300 -0.084 0.000 1.121 76 D CA 0.309 54.249 54.000 -0.101 0.000 0.898 76 D CB 0.514 41.276 40.800 -0.064 0.000 1.202 76 D HN 0.521 nan 8.370 nan 0.000 0.428 77 N N 1.472 120.106 118.700 -0.110 0.000 2.738 77 N HA -0.254 4.488 4.740 0.003 0.000 0.249 77 N C -0.946 174.541 175.510 -0.038 0.000 1.047 77 N CA -0.103 52.910 53.050 -0.062 0.000 0.707 77 N CB -0.984 37.477 38.487 -0.042 0.000 0.937 77 N HN 0.293 nan 8.380 nan 0.000 0.545 78 F N 0.762 120.570 119.950 -0.238 0.000 2.438 78 F HA 0.405 4.934 4.527 0.002 0.000 0.356 78 F C 1.528 177.272 175.800 -0.093 0.000 1.099 78 F CA 1.294 59.178 58.000 -0.194 0.000 1.185 78 F CB 0.669 39.505 39.000 -0.273 0.000 1.115 78 F HN 0.260 nan 8.300 nan 0.000 0.526 79 G N 3.888 112.274 108.800 -0.690 0.000 2.136 79 G HA2 -0.102 3.860 3.960 0.003 0.000 0.242 79 G HA3 -0.102 3.860 3.960 0.003 0.000 0.242 79 G C 0.151 174.903 174.900 -0.247 0.000 0.989 79 G CA -0.085 44.584 45.100 -0.718 0.000 0.682 79 G HN 1.165 nan 8.290 nan 0.000 0.522 80 A N -0.766 121.964 122.820 -0.150 0.000 2.280 80 A HA 1.011 5.333 4.320 0.003 0.000 0.268 80 A C 1.635 179.168 177.584 -0.084 0.000 1.111 80 A CA 1.576 53.577 52.037 -0.061 0.000 0.814 80 A CB 0.462 19.440 19.000 -0.036 0.000 1.093 80 A HN 2.527 nan 8.150 nan 0.000 0.498 81 G N -1.136 107.635 108.800 -0.049 0.000 2.472 81 G HA2 0.077 4.039 3.960 0.003 0.000 0.205 81 G HA3 0.077 4.039 3.960 0.003 0.000 0.205 81 G C -0.004 174.870 174.900 -0.044 0.000 1.270 81 G CA -0.178 44.891 45.100 -0.051 0.000 0.974 81 G HN 1.588 nan 8.290 nan 0.000 0.542 82 S N 0.513 116.183 115.700 -0.050 0.000 2.544 82 S HA 0.405 4.877 4.470 0.003 0.000 0.290 82 S C 0.872 175.442 174.600 -0.050 0.000 1.276 82 S CA 0.523 58.694 58.200 -0.048 0.000 1.075 82 S CB 0.855 64.020 63.200 -0.058 0.000 0.849 82 S HN 1.161 nan 8.310 nan 0.000 0.494 83 S N 2.777 118.455 115.700 -0.036 0.000 2.544 83 S HA 0.151 4.623 4.470 0.003 0.000 0.290 83 S C 0.526 175.089 174.600 -0.062 0.000 1.276 83 S CA 0.051 58.233 58.200 -0.031 0.000 1.075 83 S CB 0.005 63.193 63.200 -0.019 0.000 0.849 83 S HN 0.589 nan 8.310 nan 0.000 0.494 84 R N 1.955 122.411 120.500 -0.074 0.000 3.107 84 R HA 0.128 4.470 4.340 0.003 0.000 0.251 84 R C 0.551 176.745 176.300 -0.177 0.000 1.818 84 R CA -0.224 55.802 56.100 -0.123 0.000 1.228 84 R CB 0.169 30.400 30.300 -0.114 0.000 1.459 84 R HN 0.742 nan 8.270 nan 0.000 0.520 85 E N 1.684 121.720 120.200 -0.274 0.000 2.160 85 E HA -0.264 4.088 4.350 0.003 0.000 0.195 85 E C 0.509 176.505 176.600 -1.007 0.000 0.991 85 E CA 1.412 57.499 56.400 -0.523 0.000 0.810 85 E CB 0.123 29.495 29.700 -0.545 0.000 0.742 85 E HN 0.696 nan 8.360 nan 0.000 0.466 86 H N -0.786 117.567 119.070 -1.196 0.000 2.460 86 H HA -0.159 4.398 4.556 0.003 0.000 0.297 86 H C 1.961 176.993 175.328 -0.494 0.000 1.103 86 H CA 0.882 56.257 56.048 -1.122 0.000 1.292 86 H CB 0.056 29.359 29.762 -0.765 0.000 1.376 86 H HN 0.304 nan 8.280 nan 0.000 0.531 87 A N 1.238 123.957 122.820 -0.168 0.000 1.898 87 A HA -0.023 4.298 4.320 0.003 0.000 0.216 87 A C 2.711 180.370 177.584 0.125 0.000 1.181 87 A CA 1.207 53.250 52.037 0.010 0.000 0.620 87 A CB -0.666 18.327 19.000 -0.012 0.000 0.819 87 A HN 0.421 nan 8.150 nan 0.000 0.442 88 A N -0.951 121.914 122.820 0.076 0.000 1.908 88 A HA -0.172 4.149 4.320 0.003 0.000 0.218 88 A C 1.954 179.683 177.584 0.242 0.000 1.181 88 A CA 1.601 53.707 52.037 0.114 0.000 0.627 88 A CB -0.862 18.112 19.000 -0.044 0.000 0.818 88 A HN 0.734 nan 8.150 nan 0.000 0.445 89 W N -0.334 120.967 121.300 0.003 0.000 2.358 89 W HA -0.058 4.604 4.660 0.003 0.000 0.303 89 W C 2.811 179.435 176.519 0.175 0.000 1.208 89 W CA 0.628 57.986 57.345 0.020 0.000 1.274 89 W CB -1.394 27.959 29.460 -0.178 0.000 1.138 89 W HN 0.443 nan 8.180 nan 0.000 0.515 90 A N 0.251 123.333 122.820 0.436 0.000 1.877 90 A HA -0.168 4.154 4.320 0.003 0.000 0.216 90 A C 2.189 180.029 177.584 0.427 0.000 1.186 90 A CA 1.849 54.167 52.037 0.467 0.000 0.620 90 A CB -1.075 18.168 19.000 0.405 0.000 0.822 90 A HN 0.234 nan 8.150 nan 0.000 0.443 91 L N -0.765 120.695 121.223 0.396 0.000 2.017 91 L HA -0.202 4.140 4.340 0.003 0.000 0.208 91 L C 3.132 180.262 176.870 0.432 0.000 1.073 91 L CA 1.235 56.356 54.840 0.468 0.000 0.745 91 L CB -0.578 41.725 42.059 0.407 0.000 0.894 91 L HN 0.435 nan 8.230 nan 0.000 0.432 92 A N -0.066 122.943 122.820 0.314 0.000 1.858 92 A HA -0.248 4.074 4.320 0.003 0.000 0.216 92 A C 1.956 179.651 177.584 0.185 0.000 1.190 92 A CA 2.111 54.277 52.037 0.215 0.000 0.617 92 A CB -0.685 18.420 19.000 0.174 0.000 0.827 92 A HN 0.374 nan 8.150 nan 0.000 0.443 93 D N -1.688 118.852 120.400 0.234 0.000 2.123 93 D HA -0.175 4.467 4.640 0.003 0.000 0.196 93 D C 1.658 178.047 176.300 0.147 0.000 0.992 93 D CA 1.559 55.668 54.000 0.181 0.000 0.833 93 D CB -0.521 40.428 40.800 0.249 0.000 0.954 93 D HN 0.603 nan 8.370 nan 0.000 0.455 94 Y N 0.300 120.653 120.300 0.087 0.000 2.165 94 Y HA -0.127 4.425 4.550 0.003 0.000 0.286 94 Y C 1.669 177.470 175.900 -0.165 0.000 1.155 94 Y CA 2.246 60.339 58.100 -0.012 0.000 1.164 94 Y CB 0.083 38.571 38.460 0.047 0.000 0.978 94 Y HN 0.111 nan 8.280 nan 0.000 0.513 95 G N -2.551 106.206 108.800 -0.072 0.000 2.321 95 G HA2 -0.162 3.800 3.960 0.003 0.000 0.174 95 G HA3 -0.162 3.800 3.960 0.003 0.000 0.174 95 G C -0.171 174.603 174.900 -0.210 0.000 1.008 95 G CA -0.413 44.559 45.100 -0.214 0.000 0.739 95 G HN 0.167 nan 8.290 nan 0.000 0.502 96 F N 1.216 121.225 119.950 0.099 0.000 2.495 96 F HA 0.481 5.011 4.527 0.004 0.000 0.365 96 F C 1.545 177.313 175.800 -0.054 0.000 1.090 96 F CA -0.107 57.908 58.000 0.026 0.000 1.235 96 F CB 1.146 40.171 39.000 0.041 0.000 1.119 96 F HN -0.194 nan 8.300 nan 0.000 0.562 97 K N 1.863 122.298 120.400 0.058 0.000 2.399 97 K HA 0.289 4.611 4.320 0.003 0.000 0.196 97 K C -0.574 175.973 176.600 -0.087 0.000 1.103 97 K CA 0.472 56.664 56.287 -0.159 0.000 0.986 97 K CB 0.986 33.043 32.500 -0.739 0.000 0.952 97 K HN 0.314 nan 8.250 nan 0.000 0.541 98 V N 2.082 121.987 119.914 -0.015 0.000 2.808 98 V HA 0.479 4.600 4.120 0.003 0.000 0.308 98 V C -0.765 175.271 176.094 -0.096 0.000 1.099 98 V CA -0.851 61.406 62.300 -0.072 0.000 0.920 98 V CB 2.649 34.481 31.823 0.016 0.000 1.014 98 V HN -0.038 nan 8.190 nan 0.000 0.425 99 I N 3.834 124.301 120.570 -0.171 0.000 2.498 99 I HA 0.574 4.746 4.170 0.003 0.000 0.290 99 I C -0.918 175.155 176.117 -0.073 0.000 1.032 99 I CA -0.965 60.223 61.300 -0.187 0.000 1.073 99 I CB 2.267 40.145 38.000 -0.204 0.000 1.251 99 I HN 0.268 nan 8.210 nan 0.000 0.426 100 V N 5.386 125.213 119.914 -0.144 0.000 2.378 100 V HA 0.794 4.916 4.120 0.003 0.000 0.288 100 V C 0.206 176.172 176.094 -0.214 0.000 1.016 100 V CA -0.264 61.964 62.300 -0.120 0.000 0.840 100 V CB 1.138 32.875 31.823 -0.144 0.000 0.994 100 V HN 0.885 nan 8.190 nan 0.000 0.431 101 A N 3.499 126.165 122.820 -0.257 0.000 2.437 101 A HA 0.870 5.192 4.320 0.003 0.000 0.288 101 A C 1.235 178.627 177.584 -0.319 0.000 1.201 101 A CA 0.070 51.830 52.037 -0.461 0.000 0.795 101 A CB 1.245 19.609 19.000 -1.060 0.000 1.359 101 A HN 0.818 nan 8.150 nan 0.000 0.435 102 G N -0.703 107.923 108.800 -0.291 0.000 2.408 102 G HA2 0.360 4.322 3.960 0.003 0.000 0.215 102 G HA3 0.360 4.322 3.960 0.003 0.000 0.215 102 G C 0.540 175.327 174.900 -0.189 0.000 1.156 102 G CA 1.546 46.533 45.100 -0.189 0.000 0.793 102 G HN 1.930 nan 8.290 nan 0.000 0.535 103 S N -2.058 113.448 115.700 -0.323 0.000 2.627 103 S HA 0.652 5.124 4.470 0.003 0.000 0.268 103 S C -1.590 172.766 174.600 -0.406 0.000 1.130 103 S CA -1.106 56.966 58.200 -0.213 0.000 0.819 103 S CB 1.154 64.307 63.200 -0.078 0.000 1.100 103 S HN 0.039 nan 8.310 nan 0.000 0.465 104 F N 0.363 120.360 119.950 0.077 0.000 2.603 104 F HA 0.746 5.276 4.527 0.005 0.000 0.317 104 F C 1.099 176.963 175.800 0.107 0.000 1.066 104 F CA -0.171 57.932 58.000 0.173 0.000 0.941 104 F CB 1.744 40.923 39.000 0.297 0.000 1.291 104 F HN 1.053 nan 8.300 nan 0.000 0.472 105 G N 1.188 110.166 108.800 0.297 0.000 2.353 105 G HA2 0.027 3.989 3.960 0.003 0.000 0.239 105 G HA3 0.027 3.989 3.960 0.003 0.000 0.239 105 G C 0.416 175.458 174.900 0.237 0.000 1.295 105 G CA -0.261 44.959 45.100 0.200 0.000 0.884 105 G HN 0.703 nan 8.290 nan 0.000 0.537 106 D N 1.547 122.031 120.400 0.140 0.000 2.092 106 D HA -0.161 4.481 4.640 0.003 0.000 0.193 106 D C 2.564 178.955 176.300 0.152 0.000 0.994 106 D CA 0.846 54.916 54.000 0.116 0.000 0.828 106 D CB 0.101 40.942 40.800 0.069 0.000 0.963 106 D HN 0.297 nan 8.370 nan 0.000 0.450 107 I N 0.589 121.231 120.570 0.122 0.000 2.226 107 I HA -0.226 3.946 4.170 0.003 0.000 0.245 107 I C 2.390 178.558 176.117 0.085 0.000 1.100 107 I CA 1.145 62.502 61.300 0.095 0.000 1.374 107 I CB -1.418 36.619 38.000 0.062 0.000 1.057 107 I HN 0.123 nan 8.210 nan 0.000 0.413 108 H N 0.549 119.646 119.070 0.045 0.000 2.352 108 H HA -0.282 4.276 4.556 0.003 0.000 0.299 108 H C 2.327 177.649 175.328 -0.010 0.000 1.097 108 H CA 2.096 58.157 56.048 0.022 0.000 1.311 108 H CB -0.565 29.235 29.762 0.063 0.000 1.377 108 H HN 0.281 nan 8.280 nan 0.000 0.504 109 Y N 1.343 121.520 120.300 -0.205 0.000 2.069 109 Y HA -0.356 4.197 4.550 0.004 0.000 0.278 109 Y C 2.150 177.748 175.900 -0.503 0.000 1.175 109 Y CA 2.329 60.167 58.100 -0.436 0.000 1.134 109 Y CB -0.533 37.772 38.460 -0.259 0.000 0.965 109 Y HN 0.323 nan 8.280 nan 0.000 0.498 110 N N 0.486 119.079 118.700 -0.179 0.000 2.120 110 N HA -0.195 4.547 4.740 0.003 0.000 0.188 110 N C 1.390 176.724 175.510 -0.292 0.000 1.024 110 N CA 1.515 54.427 53.050 -0.230 0.000 0.852 110 N CB -0.741 37.816 38.487 0.116 0.000 1.003 110 N HN 0.472 nan 8.380 nan 0.000 0.424 111 N N 1.404 119.961 118.700 -0.237 0.000 2.120 111 N HA -0.117 4.624 4.740 0.003 0.000 0.188 111 N C 1.032 176.369 175.510 -0.288 0.000 1.024 111 N CA 0.955 53.880 53.050 -0.209 0.000 0.852 111 N CB -0.426 37.944 38.487 -0.196 0.000 1.003 111 N HN 0.274 nan 8.380 nan 0.000 0.424 112 D N 0.706 120.805 120.400 -0.501 0.000 2.084 112 D HA -0.093 4.549 4.640 0.003 0.000 0.194 112 D C 2.003 178.029 176.300 -0.456 0.000 0.990 112 D CA 0.485 54.193 54.000 -0.486 0.000 0.826 112 D CB -0.296 40.109 40.800 -0.659 0.000 0.971 112 D HN 0.057 nan 8.370 nan 0.000 0.453 113 L N 1.165 121.979 121.223 -0.682 0.000 2.079 113 L HA -0.099 4.243 4.340 0.003 0.000 0.210 113 L C 1.568 178.232 176.870 -0.344 0.000 1.081 113 L CA 1.369 55.787 54.840 -0.704 0.000 0.752 113 L CB -1.107 40.125 42.059 -1.378 0.000 0.896 113 L HN 0.071 nan 8.230 nan 0.000 0.433 114 N N 0.078 118.646 118.700 -0.220 0.000 2.461 114 N HA -0.034 4.708 4.740 0.003 0.000 0.188 114 N C 0.363 175.883 175.510 0.016 0.000 1.134 114 N CA 0.310 53.351 53.050 -0.014 0.000 0.878 114 N CB 0.054 38.576 38.487 0.059 0.000 0.972 114 N HN 0.417 nan 8.380 nan 0.000 0.456 115 N N -0.397 118.288 118.700 -0.025 0.000 2.536 115 N HA 0.109 4.851 4.740 0.003 0.000 0.286 115 N C 0.266 175.781 175.510 0.007 0.000 1.577 115 N CA 0.062 53.138 53.050 0.043 0.000 0.883 115 N CB 1.263 39.849 38.487 0.165 0.000 1.390 115 N HN 0.085 nan 8.380 nan 0.000 0.491 116 G N 1.309 110.094 108.800 -0.026 0.000 2.198 116 G HA2 -0.276 3.686 3.960 0.003 0.000 0.260 116 G HA3 -0.276 3.686 3.960 0.003 0.000 0.260 116 G C -0.050 174.827 174.900 -0.039 0.000 1.025 116 G CA 0.226 45.316 45.100 -0.017 0.000 0.769 116 G HN 0.393 nan 8.290 nan 0.000 0.507 117 I N -0.351 120.145 120.570 -0.123 0.000 2.474 117 I HA 0.480 4.651 4.170 0.003 0.000 0.294 117 I C -0.095 175.814 176.117 -0.345 0.000 1.005 117 I CA -1.258 59.939 61.300 -0.173 0.000 1.113 117 I CB 1.843 39.750 38.000 -0.156 0.000 1.289 117 I HN 0.027 nan 8.210 nan 0.000 0.436 118 L N 9.676 130.652 121.223 -0.411 0.000 2.259 118 L HA 0.528 4.870 4.340 0.003 0.000 0.288 118 L C -2.399 174.133 176.870 -0.563 0.000 1.051 118 L CA -2.090 52.367 54.840 -0.639 0.000 0.824 118 L CB 0.323 41.759 42.059 -1.038 0.000 1.206 118 L HN 0.247 nan 8.230 nan 0.000 0.429 119 P HA 0.250 nan 4.420 nan 0.000 0.282 119 P C -0.850 176.174 177.300 -0.459 0.000 1.262 119 P CA 0.094 62.740 63.100 -0.756 0.000 0.773 119 P CB 0.903 31.721 31.700 -1.470 0.000 0.879 120 I N 4.199 124.705 120.570 -0.107 0.000 2.509 120 I HA 0.399 4.571 4.170 0.003 0.000 0.293 120 I C 0.530 176.800 176.117 0.255 0.000 1.020 120 I CA -1.157 60.094 61.300 -0.081 0.000 1.088 120 I CB 2.122 39.894 38.000 -0.380 0.000 1.267 120 I HN 0.134 nan 8.210 nan 0.000 0.430 121 I N 5.678 126.385 120.570 0.228 0.000 2.342 121 I HA 0.238 4.410 4.170 0.003 0.000 0.291 121 I C -0.100 176.050 176.117 0.055 0.000 1.010 121 I CA -0.311 61.079 61.300 0.150 0.000 1.308 121 I CB 0.831 38.918 38.000 0.145 0.000 1.400 121 I HN 0.453 nan 8.210 nan 0.000 0.488 122 Q N 6.830 126.617 119.800 -0.022 0.000 2.423 122 Q HA 0.532 4.874 4.340 0.003 0.000 0.278 122 Q C -2.499 173.459 176.000 -0.070 0.000 1.097 122 Q CA -1.965 53.808 55.803 -0.051 0.000 0.809 122 Q CB 2.309 30.968 28.738 -0.131 0.000 1.391 122 Q HN 0.253 nan 8.270 nan 0.000 0.428 123 P HA 0.104 nan 4.420 nan 0.000 0.272 123 P C 0.479 177.726 177.300 -0.088 0.000 1.240 123 P CA -0.137 62.928 63.100 -0.058 0.000 0.791 123 P CB 0.926 32.608 31.700 -0.030 0.000 0.978 124 K N 1.279 121.638 120.400 -0.068 0.000 2.103 124 K HA -0.237 4.085 4.320 0.003 0.000 0.207 124 K C 1.770 178.326 176.600 -0.073 0.000 1.048 124 K CA 1.610 57.854 56.287 -0.071 0.000 0.930 124 K CB -0.084 32.387 32.500 -0.049 0.000 0.716 124 K HN 0.472 nan 8.250 nan 0.000 0.444 125 E N 0.224 120.390 120.200 -0.057 0.000 2.058 125 E HA -0.192 4.160 4.350 0.003 0.000 0.194 125 E C 1.906 178.452 176.600 -0.090 0.000 0.997 125 E CA 1.442 57.817 56.400 -0.043 0.000 0.801 125 E CB -0.026 29.670 29.700 -0.007 0.000 0.746 125 E HN 0.242 nan 8.360 nan 0.000 0.450 126 V N 0.588 120.391 119.914 -0.185 0.000 2.358 126 V HA -0.195 3.926 4.120 0.003 0.000 0.246 126 V C 2.213 178.084 176.094 -0.372 0.000 1.047 126 V CA 1.796 63.828 62.300 -0.448 0.000 1.035 126 V CB -0.401 30.898 31.823 -0.874 0.000 0.658 126 V HN 0.225 nan 8.190 nan 0.000 0.452 127 R N -0.035 120.315 120.500 -0.250 0.000 2.091 127 R HA -0.142 4.199 4.340 0.003 0.000 0.238 127 R C 2.096 178.325 176.300 -0.119 0.000 1.136 127 R CA 1.911 57.902 56.100 -0.182 0.000 0.959 127 R CB -0.548 29.662 30.300 -0.151 0.000 0.856 127 R HN 0.573 nan 8.270 nan 0.000 0.437 128 D N 0.479 120.825 120.400 -0.090 0.000 2.178 128 D HA -0.114 4.528 4.640 0.003 0.000 0.202 128 D C 1.627 177.914 176.300 -0.022 0.000 0.974 128 D CA 1.168 55.142 54.000 -0.044 0.000 0.841 128 D CB 0.037 40.822 40.800 -0.026 0.000 0.953 128 D HN 0.207 nan 8.370 nan 0.000 0.478 129 K N 0.258 120.638 120.400 -0.033 0.000 2.025 129 K HA -0.023 4.299 4.320 0.003 0.000 0.207 129 K C 2.306 178.929 176.600 0.037 0.000 1.049 129 K CA 0.578 56.882 56.287 0.028 0.000 0.933 129 K CB -0.130 32.427 32.500 0.095 0.000 0.714 129 K HN 0.095 nan 8.250 nan 0.000 0.438 130 L N 0.562 121.770 121.223 -0.024 0.000 2.079 130 L HA -0.199 4.143 4.340 0.003 0.000 0.210 130 L C 2.509 179.395 176.870 0.026 0.000 1.081 130 L CA 1.125 55.970 54.840 0.008 0.000 0.752 130 L CB -0.633 41.391 42.059 -0.057 0.000 0.896 130 L HN 0.231 nan 8.230 nan 0.000 0.433 131 A N 0.055 122.876 122.820 0.002 0.000 2.070 131 A HA -0.191 4.131 4.320 0.003 0.000 0.220 131 A C 2.150 179.767 177.584 0.055 0.000 1.159 131 A CA 1.500 53.547 52.037 0.016 0.000 0.656 131 A CB -0.299 18.698 19.000 -0.006 0.000 0.800 131 A HN 0.387 nan 8.150 nan 0.000 0.453 132 K N -0.538 119.897 120.400 0.058 0.000 2.404 132 K HA 0.303 4.625 4.320 0.003 0.000 0.194 132 K C -0.133 176.518 176.600 0.085 0.000 1.023 132 K CA -0.351 55.978 56.287 0.071 0.000 1.094 132 K CB -0.051 32.484 32.500 0.059 0.000 0.841 132 K HN 0.418 nan 8.250 nan 0.000 0.523 133 L N 2.061 123.342 121.223 0.096 0.000 2.517 133 L HA -0.096 4.246 4.340 0.003 0.000 0.294 133 L C 0.529 177.457 176.870 0.096 0.000 1.264 133 L CA 0.514 55.413 54.840 0.099 0.000 0.839 133 L CB 0.106 42.232 42.059 0.111 0.000 1.098 133 L HN 0.072 nan 8.230 nan 0.000 0.525 134 K N 2.575 123.011 120.400 0.060 0.000 2.237 134 K HA 0.153 4.474 4.320 0.003 0.000 0.270 134 K C -1.565 175.027 176.600 -0.013 0.000 1.015 134 K CA -1.536 54.761 56.287 0.016 0.000 0.949 134 K CB 0.578 33.075 32.500 -0.004 0.000 0.976 134 K HN 0.296 nan 8.250 nan 0.000 0.472 135 P HA -0.174 nan 4.420 nan 0.000 0.220 135 P C 0.860 178.072 177.300 -0.147 0.000 1.144 135 P CA 1.368 64.272 63.100 -0.327 0.000 0.800 135 P CB 0.056 31.319 31.700 -0.728 0.000 0.772 136 T N -6.084 108.413 114.554 -0.095 0.000 3.044 136 T HA 0.085 4.437 4.350 0.003 0.000 0.250 136 T C 0.542 175.229 174.700 -0.021 0.000 1.081 136 T CA -0.243 61.822 62.100 -0.058 0.000 1.040 136 T CB -0.546 68.288 68.868 -0.055 0.000 0.962 136 T HN -0.085 nan 8.240 nan 0.000 0.506 137 D N 3.022 123.422 120.400 0.000 0.000 2.487 137 D HA 0.153 4.795 4.640 0.003 0.000 0.243 137 D C 0.135 176.458 176.300 0.038 0.000 1.154 137 D CA 0.469 54.485 54.000 0.027 0.000 0.876 137 D CB 0.616 41.446 40.800 0.050 0.000 1.161 137 D HN 0.504 nan 8.370 nan 0.000 0.478 138 E N 0.653 120.871 120.200 0.030 0.000 2.301 138 E HA 0.379 4.731 4.350 0.003 0.000 0.275 138 E C -0.607 176.033 176.600 0.067 0.000 1.030 138 E CA -0.600 55.818 56.400 0.030 0.000 0.852 138 E CB 1.561 31.260 29.700 -0.002 0.000 1.060 138 E HN 0.087 nan 8.360 nan 0.000 0.401 139 V N 2.752 122.715 119.914 0.082 0.000 2.531 139 V HA 0.255 4.377 4.120 0.003 0.000 0.301 139 V C -0.309 175.868 176.094 0.138 0.000 1.034 139 V CA -0.683 61.699 62.300 0.137 0.000 0.865 139 V CB 2.228 34.145 31.823 0.157 0.000 0.995 139 V HN 0.681 nan 8.190 nan 0.000 0.424 140 T N 4.329 119.006 114.554 0.204 0.000 2.794 140 T HA 0.590 4.941 4.350 0.003 0.000 0.280 140 T C -0.431 174.477 174.700 0.347 0.000 0.987 140 T CA -0.327 61.913 62.100 0.233 0.000 0.993 140 T CB 1.516 70.506 68.868 0.203 0.000 0.939 140 T HN 0.354 nan 8.240 nan 0.000 0.449 141 V N 4.704 124.835 119.914 0.362 0.000 2.409 141 V HA 0.470 4.592 4.120 0.003 0.000 0.291 141 V C -0.057 176.331 176.094 0.490 0.000 1.020 141 V CA -0.988 61.574 62.300 0.437 0.000 0.848 141 V CB 1.477 33.564 31.823 0.439 0.000 0.990 141 V HN 0.765 nan 8.190 nan 0.000 0.430 142 N N 4.100 123.089 118.700 0.482 0.000 2.518 142 N HA 0.226 4.968 4.740 0.003 0.000 0.254 142 N C 0.361 176.106 175.510 0.391 0.000 0.979 142 N CA -0.523 52.787 53.050 0.432 0.000 0.930 142 N CB 1.811 40.566 38.487 0.446 0.000 1.152 142 N HN 0.566 nan 8.380 nan 0.000 0.505 143 L N 4.746 126.178 121.223 0.349 0.000 2.156 143 L HA 0.173 4.515 4.340 0.003 0.000 0.208 143 L C 1.200 178.089 176.870 0.030 0.000 1.095 143 L CA 1.543 56.508 54.840 0.208 0.000 0.770 143 L CB -0.662 41.502 42.059 0.176 0.000 0.914 143 L HN 0.449 nan 8.230 nan 0.000 0.439 144 F N 0.589 120.633 119.950 0.157 0.000 2.063 144 F HA -0.251 4.278 4.527 0.003 0.000 0.298 144 F C 2.514 178.340 175.800 0.043 0.000 1.109 144 F CA 2.040 60.095 58.000 0.091 0.000 1.212 144 F CB -0.789 38.264 39.000 0.088 0.000 0.973 144 F HN 0.202 nan 8.300 nan 0.000 0.480 145 E N -0.567 119.789 120.200 0.259 0.000 2.299 145 E HA -0.091 4.260 4.350 0.003 0.000 0.193 145 E C 0.254 176.808 176.600 -0.076 0.000 0.998 145 E CA 0.439 56.908 56.400 0.116 0.000 0.851 145 E CB -0.149 29.657 29.700 0.178 0.000 0.795 145 E HN 0.455 nan 8.360 nan 0.000 0.492 146 Q N 0.641 120.314 119.800 -0.212 0.000 2.460 146 Q HA -0.170 4.172 4.340 0.003 0.000 0.311 146 Q C -0.774 174.831 176.000 -0.657 0.000 1.396 146 Q CA 0.745 56.003 55.803 -0.908 0.000 0.838 146 Q CB -1.036 27.151 28.738 -0.917 0.000 1.140 146 Q HN 0.115 nan 8.270 nan 0.000 0.415 147 K N 0.390 120.725 120.400 -0.108 0.000 2.426 147 K HA 0.632 4.954 4.320 0.003 0.000 0.251 147 K C -0.507 176.179 176.600 0.144 0.000 0.941 147 K CA -0.910 55.360 56.287 -0.028 0.000 0.808 147 K CB 1.839 34.178 32.500 -0.270 0.000 1.265 147 K HN 0.059 nan 8.250 nan 0.000 0.432 148 I N 2.346 122.963 120.570 0.079 0.000 2.404 148 I HA 0.298 4.470 4.170 0.003 0.000 0.293 148 I C -1.026 175.005 176.117 -0.143 0.000 0.992 148 I CA -0.797 60.578 61.300 0.126 0.000 1.149 148 I CB 0.858 39.033 38.000 0.291 0.000 1.315 148 I HN 0.398 nan 8.210 nan 0.000 0.446 149 Y N 4.419 124.825 120.300 0.177 0.000 2.335 149 Y HA 0.609 5.162 4.550 0.004 0.000 0.338 149 Y C 0.380 176.345 175.900 0.109 0.000 0.977 149 Y CA -0.476 57.681 58.100 0.095 0.000 1.114 149 Y CB 1.890 40.389 38.460 0.065 0.000 1.182 149 Y HN 0.584 nan 8.280 nan 0.000 0.463 150 S N 1.558 117.387 115.700 0.215 0.000 2.638 150 S HA 0.490 4.962 4.470 0.003 0.000 0.274 150 S C -2.668 172.008 174.600 0.127 0.000 1.157 150 S CA -1.689 56.622 58.200 0.185 0.000 0.826 150 S CB 2.044 65.385 63.200 0.235 0.000 1.139 150 S HN 0.239 nan 8.310 nan 0.000 0.474 151 P HA 0.015 nan 4.420 nan 0.000 0.223 151 P C 0.894 178.242 177.300 0.081 0.000 1.144 151 P CA 0.555 63.702 63.100 0.077 0.000 0.783 151 P CB 0.159 31.900 31.700 0.067 0.000 0.771 152 V N -2.097 117.891 119.914 0.123 0.000 3.542 152 V HA 0.497 4.619 4.120 0.003 0.000 0.296 152 V C 0.586 176.771 176.094 0.152 0.000 1.364 152 V CA 0.882 63.274 62.300 0.152 0.000 1.118 152 V CB -0.239 31.703 31.823 0.200 0.000 0.972 152 V HN 0.282 nan 8.190 nan 0.000 0.430 153 G N -0.190 108.602 108.800 -0.012 0.000 2.326 153 G HA2 0.081 4.043 3.960 0.003 0.000 0.413 153 G HA3 0.081 4.043 3.960 0.003 0.000 0.413 153 G C -1.875 172.580 174.900 -0.741 0.000 1.444 153 G CA -0.635 44.218 45.100 -0.412 0.000 1.002 153 G HN 0.125 nan 8.290 nan 0.000 0.649 154 D N -0.179 119.667 120.400 -0.923 0.000 2.362 154 D HA 0.711 5.353 4.640 0.003 0.000 0.247 154 D C -0.962 174.784 176.300 -0.923 0.000 1.050 154 D CA 0.048 53.628 54.000 -0.700 0.000 0.839 154 D CB 1.969 42.598 40.800 -0.284 0.000 1.283 154 D HN 0.224 nan 8.370 nan 0.000 0.477 155 F N -0.001 119.886 119.950 -0.105 0.000 2.591 155 F HA 0.264 4.792 4.527 0.002 0.000 0.309 155 F C 0.339 176.135 175.800 -0.005 0.000 1.098 155 F CA -0.851 57.134 58.000 -0.026 0.000 0.937 155 F CB 1.842 40.857 39.000 0.024 0.000 1.250 155 F HN 0.016 nan 8.300 nan 0.000 0.447 156 S N 2.401 118.209 115.700 0.181 0.000 2.610 156 S HA 0.782 5.254 4.470 0.003 0.000 0.273 156 S C -0.884 173.838 174.600 0.202 0.000 1.274 156 S CA -0.574 57.680 58.200 0.089 0.000 1.023 156 S CB 0.876 64.081 63.200 0.009 0.000 0.962 156 S HN 0.505 nan 8.310 nan 0.000 0.523 157 F N -1.278 118.704 119.950 0.053 0.000 2.626 157 F HA 0.707 5.235 4.527 0.002 0.000 0.311 157 F C -1.052 174.777 175.800 0.049 0.000 1.088 157 F CA -1.279 56.751 58.000 0.049 0.000 0.949 157 F CB 0.886 39.911 39.000 0.041 0.000 1.322 157 F HN 0.247 nan 8.300 nan 0.000 0.461 158 D N 1.902 122.456 120.400 0.256 0.000 2.229 158 D HA 0.645 5.287 4.640 0.003 0.000 0.249 158 D C -0.881 175.597 176.300 0.296 0.000 1.027 158 D CA 0.029 54.127 54.000 0.163 0.000 0.923 158 D CB 2.577 43.453 40.800 0.127 0.000 1.174 158 D HN 0.807 nan 8.370 nan 0.000 0.443 159 I N 0.228 120.923 120.570 0.208 0.000 2.842 159 I HA 0.109 4.281 4.170 0.003 0.000 0.297 159 I C -1.323 174.923 176.117 0.215 0.000 1.380 159 I CA -0.788 60.669 61.300 0.262 0.000 1.018 159 I CB 2.478 40.665 38.000 0.312 0.000 1.311 159 I HN 0.135 nan 8.210 nan 0.000 0.439 160 D N 3.903 124.474 120.400 0.284 0.000 2.455 160 D HA 0.226 4.868 4.640 0.003 0.000 0.241 160 D C 1.350 177.761 176.300 0.185 0.000 1.138 160 D CA 1.123 55.257 54.000 0.224 0.000 0.877 160 D CB 1.651 42.611 40.800 0.266 0.000 1.187 160 D HN 0.657 nan 8.370 nan 0.000 0.451 161 G N 2.748 111.608 108.800 0.101 0.000 2.450 161 G HA2 -0.284 3.678 3.960 0.003 0.000 0.220 161 G HA3 -0.284 3.678 3.960 0.003 0.000 0.220 161 G C 1.122 176.065 174.900 0.071 0.000 1.130 161 G CA 0.663 45.812 45.100 0.081 0.000 0.760 161 G HN 0.658 nan 8.290 nan 0.000 0.557 162 E N -0.566 119.629 120.200 -0.008 0.000 2.072 162 E HA -0.088 4.264 4.350 0.003 0.000 0.190 162 E C 2.207 178.764 176.600 -0.073 0.000 0.982 162 E CA 0.530 56.863 56.400 -0.112 0.000 0.803 162 E CB -0.175 29.353 29.700 -0.288 0.000 0.755 162 E HN 0.721 nan 8.360 nan 0.000 0.453 163 W N 1.817 123.156 121.300 0.065 0.000 2.355 163 W HA -0.136 4.526 4.660 0.003 0.000 0.309 163 W C 2.516 179.056 176.519 0.035 0.000 1.206 163 W CA 0.704 58.072 57.345 0.038 0.000 1.284 163 W CB -0.008 29.466 29.460 0.024 0.000 1.145 163 W HN -0.010 nan 8.180 nan 0.000 0.502 164 K N 0.012 120.582 120.400 0.283 0.000 2.034 164 K HA -0.353 3.969 4.320 0.003 0.000 0.214 164 K C 1.886 178.572 176.600 0.144 0.000 1.051 164 K CA 2.307 58.696 56.287 0.169 0.000 0.931 164 K CB -0.577 32.003 32.500 0.134 0.000 0.715 164 K HN 0.241 nan 8.250 nan 0.000 0.446 165 H N 0.296 119.406 119.070 0.067 0.000 2.319 165 H HA -0.081 4.477 4.556 0.003 0.000 0.299 165 H C 1.738 177.098 175.328 0.054 0.000 1.092 165 H CA 2.304 58.380 56.048 0.046 0.000 1.302 165 H CB 0.215 29.986 29.762 0.016 0.000 1.373 165 H HN 0.168 nan 8.280 nan 0.000 0.497 166 K N 0.080 120.595 120.400 0.192 0.000 2.026 166 K HA -0.108 4.214 4.320 0.003 0.000 0.208 166 K C 2.315 178.977 176.600 0.103 0.000 1.048 166 K CA 1.380 57.755 56.287 0.147 0.000 0.929 166 K CB -0.013 32.611 32.500 0.206 0.000 0.713 166 K HN 0.302 nan 8.250 nan 0.000 0.439 167 L N 0.882 122.185 121.223 0.133 0.000 2.027 167 L HA -0.155 4.187 4.340 0.003 0.000 0.206 167 L C 2.433 179.333 176.870 0.050 0.000 1.074 167 L CA 1.365 56.263 54.840 0.096 0.000 0.745 167 L CB -0.724 41.375 42.059 0.067 0.000 0.898 167 L HN 0.237 nan 8.230 nan 0.000 0.433 168 L N -0.436 120.779 121.223 -0.013 0.000 2.131 168 L HA -0.168 4.173 4.340 0.003 0.000 0.210 168 L C 0.689 177.528 176.870 -0.051 0.000 1.092 168 L CA 0.826 55.616 54.840 -0.085 0.000 0.759 168 L CB -0.436 41.536 42.059 -0.145 0.000 0.903 168 L HN 0.387 nan 8.230 nan 0.000 0.435 169 N N -1.042 117.607 118.700 -0.086 0.000 2.491 169 N HA 0.308 5.050 4.740 0.003 0.000 0.279 169 N C 0.581 176.074 175.510 -0.028 0.000 1.236 169 N CA -0.072 52.928 53.050 -0.083 0.000 0.982 169 N CB 0.577 38.940 38.487 -0.206 0.000 1.194 169 N HN -0.076 nan 8.380 nan 0.000 0.582 170 G N 0.070 108.863 108.800 -0.012 0.000 3.709 170 G HA2 0.254 4.216 3.960 0.003 0.000 0.272 170 G HA3 0.254 4.216 3.960 0.003 0.000 0.272 170 G C -0.574 174.339 174.900 0.023 0.000 1.259 170 G CA -0.070 45.037 45.100 0.012 0.000 1.512 170 G HN 0.269 nan 8.290 nan 0.000 0.625 171 L N 2.066 123.307 121.223 0.030 0.000 2.301 171 L HA 0.347 4.689 4.340 0.003 0.000 0.278 171 L C -0.550 176.362 176.870 0.070 0.000 1.022 171 L CA -0.750 54.118 54.840 0.046 0.000 0.854 171 L CB 1.127 43.212 42.059 0.043 0.000 1.226 171 L HN 0.432 nan 8.230 nan 0.000 0.429 172 D N 0.000 120.436 120.400 0.060 0.000 6.856 172 D HA 0.000 4.642 4.640 0.003 0.000 0.175 172 D CA 0.000 54.038 54.000 0.064 0.000 0.868 172 D CB 0.000 40.840 40.800 0.067 0.000 0.688 172 D HN 0.000 nan 8.370 nan 0.000 0.683