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 1h9w_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD SYPNTDIGDP SYPHIGIDIK SIRSKSTARW NMQTGKVGTA DATA SEQUENCE HISYNSVAKR LSAVVSYTGS SSTTVSYDVD LNNVLPEWVR VGLSATTGLY DATA SEQUENCE KETNTILSWS FTSKLKTXXX XXANSLHFSF NQFSQNPKDL ILQGDATTDS DATA SEQUENCE DGNLELTKVS SSGDPQGSSV GRALFYAPVH IWEKSAVVAS FDATFTFLIK DATA SEQUENCE SPDRDPADGI TFFIANTDTS IPSGSGGRLL GLFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.597 177.584 0.021 0.000 1.274 1 A CA 0.000 52.049 52.037 0.019 0.000 0.836 1 A CB 0.000 19.017 19.000 0.028 0.000 0.831 2 D N 1.453 121.859 120.400 0.009 0.000 2.361 2 D HA 0.397 5.037 4.640 -0.000 0.000 0.239 2 D C 0.196 176.514 176.300 0.029 0.000 1.200 2 D CA 0.746 54.750 54.000 0.006 0.000 0.915 2 D CB 0.857 41.640 40.800 -0.028 0.000 1.170 2 D HN 0.380 nan 8.370 nan 0.000 0.444 3 T N 1.684 116.258 114.554 0.034 0.000 2.756 3 T HA 0.401 4.751 4.350 -0.000 0.000 0.290 3 T C 0.043 174.770 174.700 0.046 0.000 0.985 3 T CA -0.592 61.541 62.100 0.056 0.000 0.955 3 T CB 0.566 69.467 68.868 0.056 0.000 0.930 3 T HN 0.111 nan 8.240 nan 0.000 0.451 4 I N 3.732 124.342 120.570 0.067 0.000 2.433 4 I HA 0.497 4.667 4.170 -0.000 0.000 0.292 4 I C -0.376 175.801 176.117 0.101 0.000 1.001 4 I CA -0.934 60.382 61.300 0.027 0.000 1.119 4 I CB 1.898 39.763 38.000 -0.226 0.000 1.289 4 I HN 0.301 nan 8.210 nan 0.000 0.438 5 V N 5.292 125.243 119.914 0.062 0.000 2.483 5 V HA 0.845 4.965 4.120 -0.000 0.000 0.297 5 V C -0.072 176.055 176.094 0.056 0.000 1.027 5 V CA -0.368 61.977 62.300 0.075 0.000 0.855 5 V CB 1.736 33.582 31.823 0.038 0.000 0.995 5 V HN 0.934 nan 8.190 nan 0.000 0.424 6 A N 4.390 127.272 122.820 0.104 0.000 2.587 6 A HA 0.908 5.228 4.320 -0.000 0.000 0.293 6 A C -1.501 176.169 177.584 0.145 0.000 1.087 6 A CA -0.581 51.515 52.037 0.099 0.000 0.692 6 A CB 2.228 21.268 19.000 0.067 0.000 1.291 6 A HN 0.575 nan 8.150 nan 0.000 0.407 7 V N 2.157 122.183 119.914 0.187 0.000 2.357 7 V HA 0.416 4.535 4.120 -0.000 0.000 0.284 7 V C -0.189 175.971 176.094 0.109 0.000 1.018 7 V CA -0.307 62.099 62.300 0.176 0.000 0.841 7 V CB 1.140 33.120 31.823 0.261 0.000 0.991 7 V HN 0.978 nan 8.190 nan 0.000 0.437 8 E N 5.314 125.537 120.200 0.038 0.000 2.204 8 E HA 0.648 4.998 4.350 -0.000 0.000 0.276 8 E C -1.344 175.162 176.600 -0.157 0.000 0.974 8 E CA -0.968 55.414 56.400 -0.031 0.000 0.815 8 E CB 1.943 31.640 29.700 -0.006 0.000 1.119 8 E HN 0.347 nan 8.360 nan 0.000 0.393 9 L N 3.156 124.234 121.223 -0.241 0.000 2.360 9 L HA 0.218 4.558 4.340 -0.000 0.000 0.265 9 L C -0.635 176.133 176.870 -0.170 0.000 1.066 9 L CA -0.226 54.293 54.840 -0.535 0.000 0.929 9 L CB 0.743 42.350 42.059 -0.753 0.000 1.306 9 L HN 0.635 nan 8.230 nan 0.000 0.434 10 D N 0.488 120.807 120.400 -0.135 0.000 2.393 10 D HA 0.081 4.721 4.640 -0.000 0.000 0.232 10 D C 1.173 177.588 176.300 0.190 0.000 1.192 10 D CA 0.157 54.106 54.000 -0.084 0.000 0.882 10 D CB 1.200 41.682 40.800 -0.530 0.000 1.038 10 D HN 0.519 nan 8.370 nan 0.000 0.499 11 S N 3.306 119.210 115.700 0.341 0.000 2.461 11 S HA -0.085 4.384 4.470 -0.000 0.000 0.228 11 S C 0.649 175.371 174.600 0.203 0.000 1.005 11 S CA 0.158 58.523 58.200 0.275 0.000 0.942 11 S CB -0.021 63.317 63.200 0.230 0.000 0.776 11 S HN 0.476 nan 8.310 nan 0.000 0.514 12 Y N 3.133 123.474 120.300 0.067 0.000 2.328 12 Y HA 0.544 5.094 4.550 -0.000 0.000 0.333 12 Y C -3.137 172.813 175.900 0.084 0.000 0.958 12 Y CA -2.949 55.177 58.100 0.044 0.000 1.167 12 Y CB 1.613 40.094 38.460 0.035 0.000 1.151 12 Y HN 0.019 nan 8.280 nan 0.000 0.470 13 P HA 0.182 nan 4.420 nan 0.000 0.279 13 P C -1.380 175.718 177.300 -0.336 0.000 1.318 13 P CA 0.039 62.993 63.100 -0.244 0.000 0.819 13 P CB 0.180 31.727 31.700 -0.254 0.000 0.927 14 N N 1.249 119.898 118.700 -0.085 0.000 2.955 14 N HA 0.074 4.813 4.740 -0.000 0.000 0.242 14 N C 1.221 176.705 175.510 -0.044 0.000 1.123 14 N CA -0.274 52.766 53.050 -0.017 0.000 0.949 14 N CB 0.183 38.734 38.487 0.107 0.000 1.214 14 N HN 0.300 nan 8.380 nan 0.000 0.504 15 T N -2.581 111.920 114.554 -0.090 0.000 2.929 15 T HA -0.162 4.188 4.350 -0.000 0.000 0.271 15 T C 1.068 175.734 174.700 -0.057 0.000 1.085 15 T CA 0.994 63.038 62.100 -0.094 0.000 1.125 15 T CB 0.014 68.820 68.868 -0.103 0.000 0.874 15 T HN 0.231 nan 8.240 nan 0.000 0.494 16 D N 1.851 122.234 120.400 -0.029 0.000 2.310 16 D HA 0.006 4.646 4.640 -0.000 0.000 0.212 16 D C 1.634 177.922 176.300 -0.020 0.000 0.965 16 D CA 1.035 55.025 54.000 -0.016 0.000 0.879 16 D CB -0.057 40.747 40.800 0.007 0.000 0.921 16 D HN 0.745 nan 8.370 nan 0.000 0.510 17 I N -4.746 115.811 120.570 -0.021 0.000 3.856 17 I HA 0.460 4.629 4.170 -0.000 0.000 0.330 17 I C 1.007 177.095 176.117 -0.049 0.000 1.546 17 I CA -0.194 61.089 61.300 -0.029 0.000 1.132 17 I CB 0.749 38.741 38.000 -0.013 0.000 1.157 17 I HN -0.080 nan 8.210 nan 0.000 0.440 18 G N 0.776 109.538 108.800 -0.063 0.000 2.176 18 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.232 18 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.232 18 G C -0.322 174.504 174.900 -0.124 0.000 0.986 18 G CA -0.075 44.973 45.100 -0.087 0.000 0.643 18 G HN 0.456 nan 8.290 nan 0.000 0.522 19 D N 2.212 122.543 120.400 -0.115 0.000 2.382 19 D HA 0.427 5.067 4.640 -0.000 0.000 0.245 19 D C -1.155 174.925 176.300 -0.367 0.000 1.120 19 D CA -0.866 53.018 54.000 -0.193 0.000 0.890 19 D CB 1.299 42.081 40.800 -0.030 0.000 1.201 19 D HN 0.235 nan 8.370 nan 0.000 0.433 20 P HA 0.031 nan 4.420 nan 0.000 0.274 20 P C -0.268 176.591 177.300 -0.734 0.000 1.260 20 P CA -0.375 62.273 63.100 -0.753 0.000 0.793 20 P CB 0.386 31.419 31.700 -1.113 0.000 1.048 21 S N -0.413 114.878 115.700 -0.682 0.000 3.324 21 S HA 0.353 4.823 4.470 -0.000 0.000 0.229 21 S C -0.370 174.102 174.600 -0.212 0.000 1.417 21 S CA -0.432 57.554 58.200 -0.356 0.000 1.211 21 S CB -1.596 61.514 63.200 -0.150 0.000 1.157 21 S HN 0.485 nan 8.310 nan 0.000 0.491 22 Y N -4.890 115.400 120.300 -0.016 0.000 2.661 22 Y HA 0.595 5.145 4.550 -0.000 0.000 0.339 22 Y C -3.647 172.372 175.900 0.198 0.000 1.186 22 Y CA -2.883 55.241 58.100 0.040 0.000 1.137 22 Y CB -0.335 38.146 38.460 0.036 0.000 1.354 22 Y HN -0.068 nan 8.280 nan 0.000 0.469 23 P HA 0.160 nan 4.420 nan 0.000 0.266 23 P C -0.709 177.000 177.300 0.682 0.000 1.193 23 P CA 0.977 64.303 63.100 0.375 0.000 0.770 23 P CB 0.229 31.970 31.700 0.069 0.000 0.836 24 H N 0.787 120.196 119.070 0.565 0.000 2.967 24 H HA 0.534 5.090 4.556 -0.000 0.000 0.318 24 H C -0.952 174.569 175.328 0.322 0.000 1.375 24 H CA -1.078 55.278 56.048 0.512 0.000 1.132 24 H CB 0.470 30.453 29.762 0.370 0.000 1.848 24 H HN 0.315 nan 8.280 nan 0.000 0.524 25 I N -0.761 119.924 120.570 0.190 0.000 2.562 25 I HA 0.911 5.080 4.170 -0.000 0.000 0.301 25 I C -0.221 175.955 176.117 0.098 0.000 1.003 25 I CA -0.811 60.447 61.300 -0.070 0.000 1.127 25 I CB 2.210 40.085 38.000 -0.210 0.000 1.304 25 I HN 0.824 nan 8.210 nan 0.000 0.446 26 G N 4.773 113.606 108.800 0.054 0.000 2.660 26 G HA2 0.645 4.604 3.960 -0.000 0.000 0.290 26 G HA3 0.645 4.604 3.960 -0.000 0.000 0.290 26 G C -1.589 173.350 174.900 0.065 0.000 1.432 26 G CA -0.848 44.310 45.100 0.097 0.000 0.807 26 G HN 0.645 nan 8.290 nan 0.000 0.485 27 I N 1.387 121.983 120.570 0.043 0.000 2.362 27 I HA 0.289 4.459 4.170 -0.000 0.000 0.289 27 I C -1.087 175.021 176.117 -0.015 0.000 0.994 27 I CA -0.720 60.607 61.300 0.046 0.000 1.158 27 I CB 1.839 39.882 38.000 0.071 0.000 1.315 27 I HN 0.201 nan 8.210 nan 0.000 0.451 28 D N 7.654 128.085 120.400 0.053 0.000 2.308 28 D HA 0.450 5.089 4.640 -0.000 0.000 0.242 28 D C -0.386 175.972 176.300 0.096 0.000 1.059 28 D CA -0.185 53.851 54.000 0.059 0.000 0.830 28 D CB 2.475 43.383 40.800 0.179 0.000 1.161 28 D HN 0.150 nan 8.370 nan 0.000 0.494 29 I N 2.421 123.015 120.570 0.039 0.000 2.464 29 I HA 0.131 4.300 4.170 -0.000 0.000 0.277 29 I C 0.667 176.830 176.117 0.076 0.000 1.040 29 I CA -0.510 60.840 61.300 0.082 0.000 1.153 29 I CB 0.686 38.739 38.000 0.087 0.000 1.274 29 I HN 0.442 nan 8.210 nan 0.000 0.469 30 K N 1.799 122.306 120.400 0.178 0.000 3.130 30 K HA -0.199 4.120 4.320 -0.000 0.000 0.282 30 K C 0.183 176.769 176.600 -0.024 0.000 1.145 30 K CA 0.880 57.287 56.287 0.201 0.000 0.831 30 K CB -0.881 31.679 32.500 0.100 0.000 1.226 30 K HN 0.627 nan 8.250 nan 0.000 0.478 31 S N -0.727 114.749 115.700 -0.373 0.000 2.556 31 S HA 0.374 4.844 4.470 -0.000 0.000 0.280 31 S C 0.106 174.038 174.600 -1.114 0.000 1.141 31 S CA -0.748 56.886 58.200 -0.944 0.000 0.883 31 S CB 1.507 64.462 63.200 -0.408 0.000 1.103 31 S HN 0.170 nan 8.310 nan 0.000 0.453 32 I N 3.316 123.120 120.570 -1.277 0.000 2.614 32 I HA 0.180 4.350 4.170 -0.000 0.000 0.258 32 I C 1.064 177.053 176.117 -0.214 0.000 1.189 32 I CA 1.160 62.164 61.300 -0.493 0.000 1.462 32 I CB -0.160 37.709 38.000 -0.219 0.000 1.092 32 I HN 0.591 nan 8.210 nan 0.000 0.442 33 R N 1.262 121.614 120.500 -0.248 0.000 2.325 33 R HA 0.209 4.549 4.340 -0.000 0.000 0.323 33 R C 0.335 176.554 176.300 -0.135 0.000 1.177 33 R CA -0.170 55.842 56.100 -0.146 0.000 1.018 33 R CB -0.099 30.116 30.300 -0.142 0.000 1.070 33 R HN 0.205 nan 8.270 nan 0.000 0.495 34 S N 2.841 118.492 115.700 -0.083 0.000 2.573 34 S HA -0.050 4.419 4.470 -0.000 0.000 0.297 34 S C 1.185 175.687 174.600 -0.164 0.000 1.280 34 S CA -0.049 58.098 58.200 -0.089 0.000 1.061 34 S CB 0.606 63.801 63.200 -0.009 0.000 0.812 34 S HN 0.456 nan 8.310 nan 0.000 0.500 35 K N 1.014 121.238 120.400 -0.293 0.000 2.296 35 K HA 0.136 4.455 4.320 -0.000 0.000 0.200 35 K C 0.735 177.092 176.600 -0.404 0.000 1.048 35 K CA 0.432 56.429 56.287 -0.483 0.000 0.966 35 K CB 0.056 31.894 32.500 -1.104 0.000 0.754 35 K HN 0.468 nan 8.250 nan 0.000 0.466 36 S N 0.197 115.736 115.700 -0.269 0.000 2.533 36 S HA 0.431 4.900 4.470 -0.000 0.000 0.271 36 S C -1.087 173.517 174.600 0.006 0.000 1.143 36 S CA -0.605 57.548 58.200 -0.078 0.000 0.891 36 S CB 1.564 64.768 63.200 0.006 0.000 1.105 36 S HN 0.289 nan 8.310 nan 0.000 0.468 37 T N 0.503 115.091 114.554 0.057 0.000 2.864 37 T HA 0.923 5.273 4.350 -0.000 0.000 0.299 37 T C -0.881 173.913 174.700 0.157 0.000 1.166 37 T CA -0.608 61.567 62.100 0.124 0.000 1.007 37 T CB 1.449 70.375 68.868 0.097 0.000 1.219 37 T HN 1.359 nan 8.240 nan 0.000 0.506 38 A N 1.281 124.237 122.820 0.226 0.000 2.517 38 A HA 0.762 5.082 4.320 -0.000 0.000 0.297 38 A C -0.270 177.506 177.584 0.319 0.000 1.050 38 A CA -0.984 51.183 52.037 0.217 0.000 0.694 38 A CB 1.549 20.639 19.000 0.150 0.000 1.277 38 A HN 1.087 nan 8.150 nan 0.000 0.400 39 R N 1.277 121.908 120.500 0.219 0.000 2.538 39 R HA 0.086 4.426 4.340 -0.000 0.000 0.282 39 R C -1.141 175.332 176.300 0.289 0.000 1.009 39 R CA 0.186 56.357 56.100 0.118 0.000 1.063 39 R CB 0.329 30.388 30.300 -0.401 0.000 0.945 39 R HN 0.712 nan 8.270 nan 0.000 0.414 40 W N 6.787 128.190 121.300 0.171 0.000 2.318 40 W HA 0.289 4.949 4.660 -0.001 0.000 0.315 40 W C -1.171 175.435 176.519 0.145 0.000 1.033 40 W CA -1.458 55.986 57.345 0.164 0.000 1.275 40 W CB 0.748 30.318 29.460 0.183 0.000 1.250 40 W HN 0.511 nan 8.180 nan 0.000 0.421 41 N N 7.517 126.344 118.700 0.212 0.000 2.807 41 N HA 0.092 4.832 4.740 -0.000 0.000 0.259 41 N C 0.250 175.661 175.510 -0.165 0.000 1.149 41 N CA 0.106 53.150 53.050 -0.010 0.000 1.042 41 N CB 0.181 38.697 38.487 0.049 0.000 1.367 41 N HN 0.386 nan 8.380 nan 0.000 0.516 42 M N 0.849 120.098 119.600 -0.585 0.000 2.252 42 M HA -0.047 4.433 4.480 -0.000 0.000 0.329 42 M C 0.743 176.786 176.300 -0.427 0.000 1.101 42 M CA 0.826 55.709 55.300 -0.695 0.000 1.117 42 M CB 0.450 32.524 32.600 -0.876 0.000 1.563 42 M HN 0.095 nan 8.290 nan 0.000 0.445 43 Q N 2.293 121.765 119.800 -0.545 0.000 2.943 43 Q HA 0.175 4.515 4.340 -0.000 0.000 0.327 43 Q C -0.476 175.324 176.000 -0.333 0.000 0.937 43 Q CA -0.236 55.192 55.803 -0.625 0.000 0.914 43 Q CB 0.748 28.731 28.738 -1.260 0.000 1.339 43 Q HN 0.843 nan 8.270 nan 0.000 0.417 44 T N -2.570 111.879 114.554 -0.174 0.000 2.933 44 T HA 0.256 4.605 4.350 -0.000 0.000 0.306 44 T C 1.290 175.967 174.700 -0.040 0.000 1.045 44 T CA 1.020 63.091 62.100 -0.048 0.000 1.143 44 T CB 0.908 69.751 68.868 -0.040 0.000 1.003 44 T HN 0.764 nan 8.240 nan 0.000 0.540 45 G N 2.371 111.183 108.800 0.019 0.000 2.199 45 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 45 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 45 G C 0.002 174.907 174.900 0.009 0.000 0.982 45 G CA 0.317 45.426 45.100 0.015 0.000 0.632 45 G HN 0.927 nan 8.290 nan 0.000 0.529 46 K N 0.117 120.513 120.400 -0.006 0.000 2.203 46 K HA 0.641 4.960 4.320 -0.000 0.000 0.251 46 K C 0.077 176.731 176.600 0.091 0.000 0.944 46 K CA -0.913 55.380 56.287 0.010 0.000 0.829 46 K CB 2.792 35.236 32.500 -0.092 0.000 1.125 46 K HN 0.002 nan 8.250 nan 0.000 0.430 47 V N 2.196 122.150 119.914 0.067 0.000 2.508 47 V HA 0.205 4.324 4.120 -0.000 0.000 0.281 47 V C 0.671 176.710 176.094 -0.093 0.000 1.041 47 V CA -0.052 62.231 62.300 -0.029 0.000 1.016 47 V CB 0.878 32.695 31.823 -0.010 0.000 0.984 47 V HN 0.925 nan 8.190 nan 0.000 0.478 48 G N 3.408 111.822 108.800 -0.643 0.000 2.489 48 G HA2 0.686 4.646 3.960 -0.000 0.000 0.327 48 G HA3 0.686 4.646 3.960 -0.000 0.000 0.327 48 G C -0.683 173.734 174.900 -0.805 0.000 1.189 48 G CA -0.455 44.001 45.100 -1.073 0.000 0.962 48 G HN 0.595 nan 8.290 nan 0.000 0.486 49 T N -0.120 114.188 114.554 -0.410 0.000 2.881 49 T HA 0.669 5.019 4.350 -0.000 0.000 0.290 49 T C -0.346 174.286 174.700 -0.113 0.000 1.000 49 T CA -0.168 61.837 62.100 -0.159 0.000 0.978 49 T CB 1.715 70.515 68.868 -0.113 0.000 0.997 49 T HN 0.951 nan 8.240 nan 0.000 0.443 50 A N 2.508 125.155 122.820 -0.288 0.000 2.343 50 A HA 0.739 5.059 4.320 -0.000 0.000 0.316 50 A C -1.189 176.240 177.584 -0.259 0.000 1.104 50 A CA -0.596 51.196 52.037 -0.409 0.000 0.768 50 A CB 0.762 19.203 19.000 -0.931 0.000 1.213 50 A HN 0.926 nan 8.150 nan 0.000 0.456 51 H N 1.273 120.228 119.070 -0.191 0.000 2.589 51 H HA 0.717 5.272 4.556 -0.000 0.000 0.351 51 H C -1.538 173.766 175.328 -0.041 0.000 1.074 51 H CA -0.551 55.436 56.048 -0.102 0.000 1.203 51 H CB 0.918 30.637 29.762 -0.070 0.000 1.558 51 H HN 0.482 nan 8.280 nan 0.000 0.522 52 I N 3.818 124.038 120.570 -0.583 0.000 2.498 52 I HA 0.465 4.635 4.170 -0.000 0.000 0.290 52 I C -0.636 175.257 176.117 -0.373 0.000 1.032 52 I CA -0.275 60.853 61.300 -0.287 0.000 1.073 52 I CB 2.016 40.026 38.000 0.018 0.000 1.251 52 I HN 0.737 nan 8.210 nan 0.000 0.426 53 S N 4.644 120.224 115.700 -0.201 0.000 2.579 53 S HA 0.870 5.340 4.470 -0.000 0.000 0.272 53 S C -1.372 173.098 174.600 -0.217 0.000 1.141 53 S CA -0.785 57.282 58.200 -0.223 0.000 0.843 53 S CB 2.163 65.272 63.200 -0.151 0.000 1.122 53 S HN 0.678 nan 8.310 nan 0.000 0.468 54 Y N 1.348 121.270 120.300 -0.629 0.000 2.583 54 Y HA 0.542 5.091 4.550 -0.000 0.000 0.330 54 Y C -2.153 173.445 175.900 -0.505 0.000 1.185 54 Y CA -0.477 57.270 58.100 -0.588 0.000 1.107 54 Y CB 1.137 39.124 38.460 -0.788 0.000 1.344 54 Y HN 1.238 nan 8.280 nan 0.000 0.463 55 N N 0.390 118.458 118.700 -1.053 0.000 2.277 55 N HA 0.340 5.080 4.740 -0.000 0.000 0.286 55 N C -0.424 174.578 175.510 -0.847 0.000 1.140 55 N CA -0.262 52.397 53.050 -0.652 0.000 0.799 55 N CB 1.836 40.119 38.487 -0.340 0.000 1.596 55 N HN 0.516 nan 8.380 nan 0.000 0.473 56 S N -0.142 115.361 115.700 -0.329 0.000 2.537 56 S HA -0.082 4.387 4.470 -0.000 0.000 0.240 56 S C 1.073 175.566 174.600 -0.178 0.000 0.981 56 S CA 0.851 58.941 58.200 -0.184 0.000 0.948 56 S CB -0.486 62.732 63.200 0.030 0.000 0.759 56 S HN 0.394 nan 8.310 nan 0.000 0.531 57 V N 1.282 121.084 119.914 -0.188 0.000 2.492 57 V HA 0.221 4.341 4.120 -0.000 0.000 0.241 57 V C 2.988 178.982 176.094 -0.166 0.000 1.041 57 V CA 1.104 63.326 62.300 -0.129 0.000 1.057 57 V CB -1.172 30.597 31.823 -0.090 0.000 0.711 57 V HN 0.577 nan 8.190 nan 0.000 0.468 58 A N -0.821 121.862 122.820 -0.230 0.000 1.929 58 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 58 A C 1.331 178.777 177.584 -0.231 0.000 1.176 58 A CA 1.156 53.067 52.037 -0.210 0.000 0.628 58 A CB -0.348 18.521 19.000 -0.218 0.000 0.816 58 A HN 0.570 nan 8.150 nan 0.000 0.444 59 K N -1.560 118.613 120.400 -0.378 0.000 3.096 59 K HA -0.190 4.130 4.320 -0.000 0.000 0.266 59 K C -0.032 176.519 176.600 -0.082 0.000 1.043 59 K CA 1.031 57.169 56.287 -0.248 0.000 0.758 59 K CB -1.361 31.083 32.500 -0.094 0.000 1.260 59 K HN 0.658 nan 8.250 nan 0.000 0.481 60 R N 1.414 121.822 120.500 -0.153 0.000 2.473 60 R HA 0.293 4.633 4.340 -0.000 0.000 0.303 60 R C -1.215 175.172 176.300 0.145 0.000 1.002 60 R CA -0.881 55.225 56.100 0.009 0.000 0.884 60 R CB 0.846 31.118 30.300 -0.046 0.000 1.173 60 R HN 0.121 nan 8.270 nan 0.000 0.464 61 L N 4.334 125.741 121.223 0.306 0.000 2.281 61 L HA 0.431 4.770 4.340 -0.000 0.000 0.285 61 L C -0.828 176.158 176.870 0.194 0.000 1.074 61 L CA 0.475 55.505 54.840 0.315 0.000 0.817 61 L CB 1.249 43.488 42.059 0.299 0.000 1.168 61 L HN 0.758 nan 8.230 nan 0.000 0.434 62 S N 3.973 119.751 115.700 0.130 0.000 2.568 62 S HA 1.003 5.473 4.470 -0.000 0.000 0.293 62 S C -0.714 173.929 174.600 0.072 0.000 1.089 62 S CA -0.292 57.965 58.200 0.094 0.000 0.945 62 S CB 1.882 65.118 63.200 0.059 0.000 1.077 62 S HN 1.108 nan 8.310 nan 0.000 0.485 63 A N 0.917 123.776 122.820 0.066 0.000 2.486 63 A HA 0.861 5.181 4.320 -0.000 0.000 0.300 63 A C -1.184 176.416 177.584 0.027 0.000 1.048 63 A CA -0.832 51.225 52.037 0.034 0.000 0.696 63 A CB 1.788 20.815 19.000 0.045 0.000 1.278 63 A HN 1.736 nan 8.150 nan 0.000 0.405 64 V N 2.415 122.341 119.914 0.019 0.000 2.760 64 V HA 0.730 4.850 4.120 -0.000 0.000 0.309 64 V C -1.432 174.640 176.094 -0.036 0.000 1.077 64 V CA -0.398 61.911 62.300 0.016 0.000 0.910 64 V CB 1.929 33.785 31.823 0.055 0.000 1.008 64 V HN 0.937 nan 8.190 nan 0.000 0.424 65 V N 6.280 126.158 119.914 -0.061 0.000 2.540 65 V HA 0.876 4.996 4.120 -0.000 0.000 0.302 65 V C -0.068 175.989 176.094 -0.062 0.000 1.035 65 V CA 0.075 62.313 62.300 -0.104 0.000 0.873 65 V CB 1.942 33.634 31.823 -0.218 0.000 0.992 65 V HN 1.153 nan 8.190 nan 0.000 0.428 66 S N 3.749 119.354 115.700 -0.159 0.000 2.651 66 S HA 0.882 5.352 4.470 -0.000 0.000 0.279 66 S C -1.612 172.779 174.600 -0.349 0.000 1.148 66 S CA -0.808 57.312 58.200 -0.132 0.000 0.837 66 S CB 1.984 65.167 63.200 -0.029 0.000 1.138 66 S HN 0.429 nan 8.310 nan 0.000 0.478 67 Y N 0.116 120.451 120.300 0.059 0.000 2.581 67 Y HA 0.558 5.108 4.550 -0.000 0.000 0.345 67 Y C 0.510 176.417 175.900 0.012 0.000 1.036 67 Y CA -0.776 57.334 58.100 0.018 0.000 1.042 67 Y CB 1.686 40.165 38.460 0.033 0.000 1.289 67 Y HN 0.902 nan 8.280 nan 0.000 0.471 68 T N -1.041 113.611 114.554 0.163 0.000 2.902 68 T HA 0.373 4.723 4.350 -0.000 0.000 0.301 68 T C 1.008 175.760 174.700 0.086 0.000 1.012 68 T CA 0.248 62.402 62.100 0.090 0.000 1.151 68 T CB 0.292 69.196 68.868 0.060 0.000 0.946 68 T HN 1.476 nan 8.240 nan 0.000 0.542 69 G N 2.143 110.982 108.800 0.063 0.000 2.295 69 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.287 69 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.287 69 G C 0.121 175.056 174.900 0.059 0.000 1.055 69 G CA 0.291 45.421 45.100 0.049 0.000 0.922 69 G HN 2.042 nan 8.290 nan 0.000 0.503 70 S N -1.966 113.786 115.700 0.088 0.000 2.565 70 S HA 0.818 5.287 4.470 -0.000 0.000 0.269 70 S C -0.121 174.546 174.600 0.112 0.000 1.153 70 S CA 0.305 58.565 58.200 0.100 0.000 0.835 70 S CB 1.485 64.769 63.200 0.140 0.000 1.122 70 S HN 1.854 nan 8.310 nan 0.000 0.462 71 S N 1.658 117.419 115.700 0.101 0.000 2.564 71 S HA 0.544 5.014 4.470 -0.000 0.000 0.278 71 S C 0.543 175.224 174.600 0.135 0.000 1.333 71 S CA -0.065 58.192 58.200 0.095 0.000 1.048 71 S CB 0.266 63.511 63.200 0.074 0.000 0.900 71 S HN 1.613 nan 8.310 nan 0.000 0.505 72 S N 2.148 117.913 115.700 0.108 0.000 2.669 72 S HA 0.612 5.082 4.470 -0.000 0.000 0.270 72 S C -0.204 174.472 174.600 0.127 0.000 1.225 72 S CA -0.732 57.538 58.200 0.116 0.000 0.991 72 S CB 0.670 63.910 63.200 0.066 0.000 0.987 72 S HN 0.795 nan 8.310 nan 0.000 0.552 73 T N 1.753 116.385 114.554 0.130 0.000 2.812 73 T HA 0.680 5.030 4.350 -0.000 0.000 0.282 73 T C -0.370 174.372 174.700 0.070 0.000 0.990 73 T CA -0.599 61.579 62.100 0.130 0.000 0.960 73 T CB 1.356 70.347 68.868 0.205 0.000 0.948 73 T HN 0.944 nan 8.240 nan 0.000 0.438 74 T N -0.417 114.180 114.554 0.071 0.000 2.893 74 T HA 0.833 5.182 4.350 -0.000 0.000 0.291 74 T C -0.931 173.811 174.700 0.069 0.000 1.028 74 T CA -0.900 61.235 62.100 0.058 0.000 0.995 74 T CB 1.860 70.761 68.868 0.056 0.000 1.051 74 T HN 0.513 nan 8.240 nan 0.000 0.470 75 V N 1.015 120.971 119.914 0.070 0.000 2.932 75 V HA 0.798 4.918 4.120 -0.000 0.000 0.307 75 V C -1.238 174.918 176.094 0.103 0.000 1.147 75 V CA -0.234 62.119 62.300 0.089 0.000 0.951 75 V CB 2.327 34.204 31.823 0.090 0.000 1.031 75 V HN 1.255 nan 8.190 nan 0.000 0.426 76 S N 4.243 120.018 115.700 0.126 0.000 2.627 76 S HA 0.857 5.327 4.470 -0.000 0.000 0.283 76 S C -2.043 172.704 174.600 0.246 0.000 1.127 76 S CA -0.465 57.826 58.200 0.152 0.000 0.863 76 S CB 1.990 65.252 63.200 0.103 0.000 1.121 76 S HN 0.945 nan 8.310 nan 0.000 0.479 77 Y N 1.314 121.657 120.300 0.073 0.000 2.348 77 Y HA 0.319 4.869 4.550 -0.000 0.000 0.321 77 Y C -1.932 174.016 175.900 0.081 0.000 1.163 77 Y CA -1.060 57.082 58.100 0.070 0.000 1.070 77 Y CB 0.956 39.460 38.460 0.073 0.000 1.250 77 Y HN 0.551 nan 8.280 nan 0.000 0.425 78 D N 4.738 124.871 120.400 -0.444 0.000 2.343 78 D HA 0.485 5.125 4.640 -0.000 0.000 0.255 78 D C -0.953 175.000 176.300 -0.579 0.000 1.187 78 D CA 0.656 54.438 54.000 -0.362 0.000 0.875 78 D CB 1.674 42.328 40.800 -0.243 0.000 1.136 78 D HN 0.399 nan 8.370 nan 0.000 0.469 79 V N 2.424 122.200 119.914 -0.230 0.000 2.971 79 V HA 0.111 4.231 4.120 -0.000 0.000 0.281 79 V C -1.813 174.310 176.094 0.049 0.000 1.470 79 V CA -0.909 61.308 62.300 -0.139 0.000 0.966 79 V CB 2.426 34.195 31.823 -0.090 0.000 1.156 79 V HN 0.408 nan 8.190 nan 0.000 0.441 80 D N 5.606 126.013 120.400 0.012 0.000 2.422 80 D HA 0.273 4.912 4.640 -0.000 0.000 0.227 80 D C 1.287 177.578 176.300 -0.016 0.000 1.190 80 D CA -0.095 53.923 54.000 0.031 0.000 0.905 80 D CB 1.152 41.921 40.800 -0.051 0.000 1.034 80 D HN 0.635 nan 8.370 nan 0.000 0.507 81 L N 3.094 124.290 121.223 -0.045 0.000 2.349 81 L HA -0.169 4.171 4.340 -0.000 0.000 0.220 81 L C 1.759 178.566 176.870 -0.105 0.000 1.130 81 L CA 0.429 55.184 54.840 -0.142 0.000 0.791 81 L CB -0.273 41.566 42.059 -0.367 0.000 0.918 81 L HN 0.319 nan 8.230 nan 0.000 0.444 82 N N 0.527 119.121 118.700 -0.177 0.000 2.381 82 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 82 N C 1.220 176.646 175.510 -0.141 0.000 1.025 82 N CA 1.019 53.903 53.050 -0.277 0.000 0.888 82 N CB -0.283 37.800 38.487 -0.674 0.000 0.965 82 N HN 0.547 nan 8.380 nan 0.000 0.438 83 N N -0.402 118.241 118.700 -0.094 0.000 2.412 83 N HA 0.030 4.770 4.740 -0.000 0.000 0.184 83 N C 1.015 176.522 175.510 -0.004 0.000 1.101 83 N CA -0.044 52.983 53.050 -0.039 0.000 0.881 83 N CB 0.717 39.186 38.487 -0.030 0.000 0.969 83 N HN -0.012 nan 8.380 nan 0.000 0.459 84 V N 0.303 120.215 119.914 -0.003 0.000 2.950 84 V HA 0.166 4.286 4.120 -0.000 0.000 0.231 84 V C 0.669 176.783 176.094 0.034 0.000 1.205 84 V CA 0.296 62.610 62.300 0.024 0.000 1.239 84 V CB 0.202 32.044 31.823 0.032 0.000 1.050 84 V HN 0.065 nan 8.190 nan 0.000 0.498 85 L N 2.519 123.758 121.223 0.026 0.000 2.421 85 L HA 0.368 4.708 4.340 -0.000 0.000 0.263 85 L C -2.002 174.915 176.870 0.078 0.000 1.122 85 L CA -1.494 53.374 54.840 0.047 0.000 0.804 85 L CB 0.536 42.617 42.059 0.036 0.000 1.150 85 L HN 0.186 nan 8.230 nan 0.000 0.457 86 P HA 0.130 nan 4.420 nan 0.000 0.276 86 P C -0.227 177.187 177.300 0.189 0.000 1.261 86 P CA -0.458 62.729 63.100 0.146 0.000 0.800 86 P CB 0.854 32.641 31.700 0.145 0.000 1.066 87 E N -0.615 119.733 120.200 0.245 0.000 2.204 87 E HA -0.111 4.239 4.350 -0.000 0.000 0.194 87 E C -0.187 176.501 176.600 0.147 0.000 0.989 87 E CA 1.275 57.827 56.400 0.254 0.000 0.824 87 E CB -0.023 29.861 29.700 0.307 0.000 0.756 87 E HN 0.450 nan 8.360 nan 0.000 0.477 88 W N 0.418 121.819 121.300 0.167 0.000 2.632 88 W HA 0.389 5.049 4.660 -0.000 0.000 0.328 88 W C -0.378 176.182 176.519 0.068 0.000 1.044 88 W CA -0.739 56.668 57.345 0.104 0.000 1.225 88 W CB 1.443 30.899 29.460 -0.007 0.000 1.396 88 W HN -0.274 nan 8.180 nan 0.000 0.499 89 V N 0.091 120.174 119.914 0.282 0.000 3.202 89 V HA 0.687 4.806 4.120 -0.000 0.000 0.306 89 V C -0.926 175.225 176.094 0.096 0.000 1.283 89 V CA -1.750 60.631 62.300 0.136 0.000 1.065 89 V CB 2.242 34.093 31.823 0.048 0.000 1.079 89 V HN 0.556 nan 8.190 nan 0.000 0.448 90 R N 0.325 120.822 120.500 -0.005 0.000 2.670 90 R HA 0.828 5.168 4.340 -0.000 0.000 0.289 90 R C -1.017 175.162 176.300 -0.201 0.000 0.965 90 R CA -0.509 55.563 56.100 -0.046 0.000 0.899 90 R CB 2.275 32.545 30.300 -0.049 0.000 1.173 90 R HN 1.037 nan 8.270 nan 0.000 0.456 91 V N -0.974 118.813 119.914 -0.212 0.000 2.881 91 V HA 1.021 5.141 4.120 -0.000 0.000 0.316 91 V C 0.094 176.052 176.094 -0.227 0.000 1.070 91 V CA -0.390 61.684 62.300 -0.377 0.000 0.976 91 V CB 1.694 33.279 31.823 -0.396 0.000 1.038 91 V HN 0.920 nan 8.190 nan 0.000 0.446 92 G N 1.686 110.130 108.800 -0.593 0.000 2.548 92 G HA2 0.611 4.571 3.960 -0.000 0.000 0.301 92 G HA3 0.611 4.571 3.960 -0.000 0.000 0.301 92 G C -1.946 172.593 174.900 -0.601 0.000 1.349 92 G CA -0.984 43.841 45.100 -0.458 0.000 0.792 92 G HN 0.905 nan 8.290 nan 0.000 0.481 93 L N 0.820 121.800 121.223 -0.404 0.000 2.381 93 L HA 0.774 5.113 4.340 -0.000 0.000 0.268 93 L C 0.232 177.091 176.870 -0.019 0.000 0.997 93 L CA -0.906 53.737 54.840 -0.329 0.000 0.818 93 L CB 2.329 43.909 42.059 -0.798 0.000 1.310 93 L HN 0.808 nan 8.230 nan 0.000 0.416 94 S N 1.492 117.156 115.700 -0.060 0.000 2.632 94 S HA 1.001 5.471 4.470 -0.000 0.000 0.289 94 S C -0.897 173.597 174.600 -0.177 0.000 1.115 94 S CA -0.392 57.714 58.200 -0.156 0.000 0.889 94 S CB 2.688 65.671 63.200 -0.362 0.000 1.116 94 S HN 0.981 nan 8.310 nan 0.000 0.486 95 A N 0.798 123.526 122.820 -0.154 0.000 2.597 95 A HA 0.880 5.200 4.320 -0.000 0.000 0.292 95 A C -0.426 177.106 177.584 -0.088 0.000 1.057 95 A CA -0.315 51.657 52.037 -0.109 0.000 0.674 95 A CB 0.958 19.901 19.000 -0.093 0.000 1.278 95 A HN 1.986 nan 8.150 nan 0.000 0.416 96 T N -1.562 112.959 114.554 -0.055 0.000 2.792 96 T HA 0.904 5.254 4.350 -0.000 0.000 0.303 96 T C -0.386 174.301 174.700 -0.021 0.000 1.310 96 T CA -0.035 62.038 62.100 -0.045 0.000 1.007 96 T CB 1.478 70.318 68.868 -0.047 0.000 1.335 96 T HN 2.080 nan 8.240 nan 0.000 0.504 97 T N -2.086 112.452 114.554 -0.026 0.000 2.896 97 T HA 0.864 5.214 4.350 -0.000 0.000 0.297 97 T C 0.334 175.009 174.700 -0.042 0.000 1.108 97 T CA -0.208 61.878 62.100 -0.023 0.000 1.004 97 T CB 1.687 70.544 68.868 -0.018 0.000 1.159 97 T HN 1.199 nan 8.240 nan 0.000 0.499 98 G N 0.418 109.182 108.800 -0.060 0.000 3.359 98 G HA2 0.442 4.402 3.960 -0.000 0.000 0.187 98 G HA3 0.442 4.402 3.960 -0.000 0.000 0.187 98 G C 0.407 175.244 174.900 -0.105 0.000 1.294 98 G CA -0.649 44.406 45.100 -0.075 0.000 0.769 98 G HN 0.593 nan 8.290 nan 0.000 0.733 99 L N -0.234 120.903 121.223 -0.143 0.000 2.109 99 L HA 0.233 4.573 4.340 -0.000 0.000 0.207 99 L C 0.814 177.468 176.870 -0.359 0.000 1.086 99 L CA 1.140 55.838 54.840 -0.238 0.000 0.760 99 L CB -1.099 40.803 42.059 -0.261 0.000 0.910 99 L HN 0.233 nan 8.230 nan 0.000 0.437 100 Y N 0.472 120.654 120.300 -0.196 0.000 2.403 100 Y HA 0.357 4.907 4.550 -0.000 0.000 0.323 100 Y C 0.793 176.615 175.900 -0.129 0.000 1.226 100 Y CA -0.550 57.448 58.100 -0.170 0.000 1.235 100 Y CB 1.097 39.400 38.460 -0.263 0.000 1.248 100 Y HN 0.029 nan 8.280 nan 0.000 0.489 101 K N 0.244 120.698 120.400 0.089 0.000 2.399 101 K HA 0.822 5.141 4.320 -0.000 0.000 0.260 101 K C -1.722 174.918 176.600 0.067 0.000 1.049 101 K CA -1.094 55.220 56.287 0.045 0.000 0.890 101 K CB 2.962 35.469 32.500 0.012 0.000 1.430 101 K HN 0.709 nan 8.250 nan 0.000 0.459 102 E N -0.576 119.657 120.200 0.055 0.000 2.389 102 E HA 0.131 4.481 4.350 -0.000 0.000 0.281 102 E C -1.479 175.161 176.600 0.065 0.000 1.111 102 E CA -1.096 55.347 56.400 0.072 0.000 0.869 102 E CB 1.039 30.797 29.700 0.096 0.000 1.259 102 E HN 0.712 nan 8.360 nan 0.000 0.434 103 T N -0.329 114.272 114.554 0.079 0.000 2.897 103 T HA 0.425 4.774 4.350 -0.000 0.000 0.294 103 T C -0.183 174.577 174.700 0.101 0.000 1.004 103 T CA -0.670 61.474 62.100 0.073 0.000 1.106 103 T CB 0.263 69.178 68.868 0.077 0.000 0.949 103 T HN 0.508 nan 8.240 nan 0.000 0.520 104 N N 1.385 120.128 118.700 0.071 0.000 2.886 104 N HA 0.265 5.005 4.740 -0.000 0.000 0.285 104 N C -1.024 174.520 175.510 0.057 0.000 1.706 104 N CA -0.549 52.548 53.050 0.078 0.000 0.904 104 N CB 0.983 39.481 38.487 0.018 0.000 1.224 104 N HN 0.599 nan 8.380 nan 0.000 0.488 105 T N 1.382 116.006 114.554 0.116 0.000 2.780 105 T HA 0.306 4.656 4.350 -0.000 0.000 0.294 105 T C 0.205 175.003 174.700 0.163 0.000 0.949 105 T CA -0.173 61.986 62.100 0.099 0.000 1.074 105 T CB 0.966 69.902 68.868 0.113 0.000 0.910 105 T HN 0.119 nan 8.240 nan 0.000 0.501 106 I N 4.777 125.396 120.570 0.082 0.000 2.330 106 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 106 I C 0.401 176.692 176.117 0.289 0.000 1.001 106 I CA -0.616 60.789 61.300 0.175 0.000 1.193 106 I CB 1.353 39.330 38.000 -0.039 0.000 1.345 106 I HN 0.534 nan 8.210 nan 0.000 0.461 107 L N 4.557 126.011 121.223 0.385 0.000 2.416 107 L HA 0.114 4.454 4.340 -0.000 0.000 0.216 107 L C 0.846 178.017 176.870 0.503 0.000 1.098 107 L CA 0.637 55.711 54.840 0.391 0.000 0.840 107 L CB -0.393 41.820 42.059 0.256 0.000 0.981 107 L HN 0.772 nan 8.230 nan 0.000 0.462 108 S N -2.865 113.178 115.700 0.572 0.000 2.552 108 S HA 0.554 5.024 4.470 -0.000 0.000 0.272 108 S C -2.066 172.979 174.600 0.741 0.000 1.150 108 S CA -0.783 57.734 58.200 0.528 0.000 0.849 108 S CB 1.622 65.018 63.200 0.327 0.000 1.113 108 S HN 0.100 nan 8.310 nan 0.000 0.458 109 W N 2.568 124.167 121.300 0.498 0.000 3.405 109 W HA 0.681 5.341 4.660 -0.000 0.000 0.329 109 W C -1.304 175.487 176.519 0.453 0.000 1.142 109 W CA -0.199 57.484 57.345 0.565 0.000 1.235 109 W CB 1.546 31.445 29.460 0.732 0.000 1.341 109 W HN 1.300 nan 8.180 nan 0.000 0.481 110 S N 4.788 120.662 115.700 0.290 0.000 2.570 110 S HA 0.905 5.375 4.470 -0.000 0.000 0.286 110 S C -1.595 172.779 174.600 -0.378 0.000 1.099 110 S CA -0.626 57.468 58.200 -0.176 0.000 0.913 110 S CB 2.715 65.897 63.200 -0.029 0.000 1.085 110 S HN 0.740 nan 8.310 nan 0.000 0.480 111 F N 0.384 119.696 119.950 -1.062 0.000 2.628 111 F HA 0.668 5.195 4.527 -0.000 0.000 0.309 111 F C -1.416 174.022 175.800 -0.604 0.000 1.108 111 F CA 0.003 57.470 58.000 -0.889 0.000 0.971 111 F CB 2.009 40.206 39.000 -1.339 0.000 1.279 111 F HN 0.760 nan 8.300 nan 0.000 0.441 112 T N 3.462 117.342 114.554 -1.123 0.000 2.921 112 T HA 0.550 4.900 4.350 -0.000 0.000 0.297 112 T C -1.513 172.655 174.700 -0.888 0.000 1.013 112 T CA -0.744 60.947 62.100 -0.682 0.000 0.990 112 T CB 1.643 70.335 68.868 -0.294 0.000 1.023 112 T HN 0.610 nan 8.240 nan 0.000 0.447 113 S N 2.376 117.803 115.700 -0.454 0.000 2.538 113 S HA 0.714 5.183 4.470 -0.000 0.000 0.288 113 S C -1.423 173.158 174.600 -0.032 0.000 1.108 113 S CA -0.790 57.322 58.200 -0.146 0.000 0.971 113 S CB 0.708 64.003 63.200 0.157 0.000 1.041 113 S HN 0.589 nan 8.310 nan 0.000 0.483 114 K N 3.113 123.515 120.400 0.002 0.000 2.427 114 K HA 0.548 4.868 4.320 -0.000 0.000 0.252 114 K C -1.588 175.013 176.600 0.001 0.000 0.931 114 K CA -0.651 55.629 56.287 -0.012 0.000 0.793 114 K CB 2.093 34.570 32.500 -0.038 0.000 1.211 114 K HN 0.506 nan 8.250 nan 0.000 0.426 115 L N 3.136 124.333 121.223 -0.044 0.000 2.406 115 L HA 0.381 4.721 4.340 -0.000 0.000 0.270 115 L C -1.280 175.514 176.870 -0.126 0.000 0.982 115 L CA -0.893 53.883 54.840 -0.106 0.000 0.843 115 L CB 1.420 43.348 42.059 -0.218 0.000 1.225 115 L HN 0.473 nan 8.230 nan 0.000 0.412 116 K N 3.600 123.927 120.400 -0.122 0.000 2.296 116 K HA 0.306 4.626 4.320 -0.000 0.000 0.257 116 K C 0.079 176.575 176.600 -0.174 0.000 1.088 116 K CA -0.357 55.862 56.287 -0.114 0.000 0.980 116 K CB 0.525 32.983 32.500 -0.070 0.000 1.430 116 K HN 0.621 nan 8.250 nan 0.000 0.441 124 N N 1.054 119.734 118.700 -0.034 0.000 2.444 124 N HA 0.690 5.430 4.740 -0.000 0.000 0.255 124 N C 0.227 175.737 175.510 -0.000 0.000 1.255 124 N CA 0.926 53.973 53.050 -0.005 0.000 0.933 124 N CB 1.053 39.541 38.487 0.001 0.000 1.143 124 N HN 1.098 nan 8.380 nan 0.000 0.453 125 S N -0.194 115.524 115.700 0.030 0.000 2.588 125 S HA 0.688 5.157 4.470 -0.000 0.000 0.269 125 S C -1.746 172.902 174.600 0.080 0.000 1.157 125 S CA -0.970 57.251 58.200 0.034 0.000 0.824 125 S CB 1.161 64.360 63.200 -0.002 0.000 1.126 125 S HN 0.423 nan 8.310 nan 0.000 0.464 126 L N 1.466 122.745 121.223 0.093 0.000 2.431 126 L HA 0.874 5.214 4.340 -0.000 0.000 0.266 126 L C -1.468 175.459 176.870 0.095 0.000 0.978 126 L CA -0.048 54.878 54.840 0.143 0.000 0.822 126 L CB 2.075 44.279 42.059 0.240 0.000 1.310 126 L HN 1.154 nan 8.230 nan 0.000 0.409 127 H N 4.062 123.099 119.070 -0.053 0.000 2.954 127 H HA 0.729 5.285 4.556 -0.000 0.000 0.361 127 H C -1.883 173.340 175.328 -0.175 0.000 1.122 127 H CA -0.603 55.326 56.048 -0.199 0.000 1.217 127 H CB 1.427 31.079 29.762 -0.182 0.000 1.776 127 H HN 0.562 nan 8.280 nan 0.000 0.533 128 F N 1.868 121.183 119.950 -1.058 0.000 2.631 128 F HA 0.765 5.292 4.527 -0.000 0.000 0.308 128 F C -1.535 173.623 175.800 -1.071 0.000 1.097 128 F CA -0.643 56.725 58.000 -1.054 0.000 0.952 128 F CB 1.564 39.906 39.000 -1.096 0.000 1.307 128 F HN 0.615 nan 8.300 nan 0.000 0.450 129 S N 1.218 116.552 115.700 -0.611 0.000 2.543 129 S HA 0.804 5.273 4.470 -0.000 0.000 0.271 129 S C -1.878 172.437 174.600 -0.474 0.000 1.148 129 S CA -0.612 57.350 58.200 -0.395 0.000 0.914 129 S CB 1.174 64.241 63.200 -0.220 0.000 1.096 129 S HN 0.597 nan 8.310 nan 0.000 0.471 130 F N 1.544 121.470 119.950 -0.040 0.000 2.477 130 F HA 0.635 5.162 4.527 -0.000 0.000 0.335 130 F C 1.336 177.014 175.800 -0.204 0.000 1.130 130 F CA -0.463 57.387 58.000 -0.249 0.000 0.948 130 F CB 1.595 40.200 39.000 -0.657 0.000 1.154 130 F HN 0.875 nan 8.300 nan 0.000 0.439 131 N N 2.655 121.361 118.700 0.009 0.000 2.254 131 N HA 0.185 4.925 4.740 -0.000 0.000 0.190 131 N C -0.013 175.517 175.510 0.033 0.000 1.107 131 N CA 0.313 53.392 53.050 0.047 0.000 0.869 131 N CB 0.207 38.722 38.487 0.046 0.000 0.983 131 N HN 0.699 nan 8.380 nan 0.000 0.487 132 Q N -1.464 118.296 119.800 -0.068 0.000 2.527 132 Q HA 0.551 4.891 4.340 -0.000 0.000 0.280 132 Q C -2.025 173.874 176.000 -0.169 0.000 0.977 132 Q CA -0.733 55.066 55.803 -0.007 0.000 0.837 132 Q CB 0.714 29.495 28.738 0.072 0.000 1.454 132 Q HN 0.136 nan 8.270 nan 0.000 0.387 133 F N 0.673 120.688 119.950 0.109 0.000 2.480 133 F HA 0.564 5.091 4.527 -0.000 0.000 0.329 133 F C 0.622 176.442 175.800 0.032 0.000 1.091 133 F CA -0.691 57.328 58.000 0.031 0.000 0.972 133 F CB 2.316 41.284 39.000 -0.053 0.000 1.150 133 F HN 0.634 nan 8.300 nan 0.000 0.467 134 S N 1.126 116.936 115.700 0.185 0.000 2.617 134 S HA 0.126 4.596 4.470 -0.000 0.000 0.269 134 S C 1.030 175.686 174.600 0.093 0.000 1.292 134 S CA -0.571 57.699 58.200 0.117 0.000 1.010 134 S CB 1.017 64.268 63.200 0.086 0.000 0.944 134 S HN 0.692 nan 8.310 nan 0.000 0.536 135 Q N 1.425 121.262 119.800 0.062 0.000 2.170 135 Q HA -0.041 4.298 4.340 -0.000 0.000 0.203 135 Q C 0.338 176.350 176.000 0.020 0.000 0.976 135 Q CA 0.936 56.761 55.803 0.037 0.000 0.858 135 Q CB -0.266 28.488 28.738 0.028 0.000 0.907 135 Q HN 0.624 nan 8.270 nan 0.000 0.433 136 N N 1.056 119.768 118.700 0.020 0.000 2.976 136 N HA 0.132 4.871 4.740 -0.000 0.000 0.255 136 N C -2.594 172.917 175.510 0.000 0.000 1.312 136 N CA -1.497 51.554 53.050 0.002 0.000 0.897 136 N CB 1.096 39.580 38.487 -0.005 0.000 1.184 136 N HN -0.053 nan 8.380 nan 0.000 0.497 137 P HA 0.175 nan 4.420 nan 0.000 0.260 137 P C 0.136 177.407 177.300 -0.050 0.000 1.651 137 P CA -0.158 62.943 63.100 0.003 0.000 1.139 137 P CB 0.348 32.053 31.700 0.008 0.000 1.756 138 K N 1.466 121.816 120.400 -0.085 0.000 2.442 138 K HA -0.098 4.221 4.320 -0.000 0.000 0.198 138 K C 0.670 177.052 176.600 -0.363 0.000 1.042 138 K CA 1.129 57.293 56.287 -0.205 0.000 0.958 138 K CB -0.021 32.359 32.500 -0.200 0.000 0.766 138 K HN 0.465 nan 8.250 nan 0.000 0.474 139 D N -0.011 120.267 120.400 -0.203 0.000 2.388 139 D HA 0.062 4.702 4.640 -0.000 0.000 0.221 139 D C 0.019 176.214 176.300 -0.175 0.000 1.133 139 D CA -0.045 53.797 54.000 -0.265 0.000 0.831 139 D CB 0.040 40.788 40.800 -0.087 0.000 0.962 139 D HN 0.015 nan 8.370 nan 0.000 0.502 140 L N 0.236 121.422 121.223 -0.062 0.000 2.381 140 L HA 0.500 4.840 4.340 -0.000 0.000 0.268 140 L C -0.457 176.449 176.870 0.060 0.000 0.997 140 L CA -1.079 53.771 54.840 0.018 0.000 0.818 140 L CB 2.757 44.823 42.059 0.011 0.000 1.310 140 L HN -0.184 nan 8.230 nan 0.000 0.416 141 I N 4.015 124.631 120.570 0.076 0.000 2.330 141 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 141 I C -0.455 175.679 176.117 0.028 0.000 1.025 141 I CA -0.348 60.989 61.300 0.063 0.000 1.197 141 I CB 1.027 39.047 38.000 0.033 0.000 1.358 141 I HN 0.316 nan 8.210 nan 0.000 0.467 142 L N 7.168 128.395 121.223 0.007 0.000 2.290 142 L HA 0.397 4.737 4.340 -0.000 0.000 0.284 142 L C -0.084 176.775 176.870 -0.019 0.000 1.078 142 L CA -0.317 54.512 54.840 -0.019 0.000 0.815 142 L CB 0.655 42.692 42.059 -0.037 0.000 1.162 142 L HN 0.565 nan 8.230 nan 0.000 0.435 143 Q N 1.853 121.638 119.800 -0.026 0.000 2.377 143 Q HA 0.625 4.965 4.340 -0.000 0.000 0.271 143 Q C 0.479 176.451 176.000 -0.046 0.000 1.077 143 Q CA -0.269 55.516 55.803 -0.030 0.000 0.820 143 Q CB 2.542 31.266 28.738 -0.023 0.000 1.347 143 Q HN 0.813 nan 8.270 nan 0.000 0.444 144 G N 2.164 110.937 108.800 -0.046 0.000 2.556 144 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.283 144 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.283 144 G C -0.047 174.824 174.900 -0.048 0.000 1.177 144 G CA 0.358 45.428 45.100 -0.051 0.000 0.978 144 G HN 0.740 nan 8.290 nan 0.000 0.554 145 D N 1.944 122.312 120.400 -0.053 0.000 2.340 145 D HA 0.412 5.052 4.640 -0.000 0.000 0.220 145 D C 1.518 177.783 176.300 -0.058 0.000 1.039 145 D CA 0.896 54.866 54.000 -0.050 0.000 0.866 145 D CB -0.216 40.555 40.800 -0.047 0.000 0.913 145 D HN 0.894 nan 8.370 nan 0.000 0.523 146 A N 1.259 124.038 122.820 -0.069 0.000 2.546 146 A HA 0.369 4.689 4.320 -0.000 0.000 0.243 146 A C 0.822 178.356 177.584 -0.083 0.000 1.063 146 A CA 0.384 52.368 52.037 -0.089 0.000 0.757 146 A CB -0.099 18.840 19.000 -0.102 0.000 0.991 146 A HN 0.200 nan 8.150 nan 0.000 0.503 147 T N -0.692 113.805 114.554 -0.095 0.000 2.853 147 T HA 0.653 5.003 4.350 -0.000 0.000 0.311 147 T C -0.378 174.260 174.700 -0.102 0.000 1.307 147 T CA -0.574 61.477 62.100 -0.081 0.000 1.019 147 T CB 1.319 70.157 68.868 -0.051 0.000 1.264 147 T HN 0.516 nan 8.240 nan 0.000 0.497 148 T N 2.454 116.962 114.554 -0.076 0.000 2.907 148 T HA 0.634 4.984 4.350 -0.000 0.000 0.284 148 T C -0.430 174.263 174.700 -0.012 0.000 1.004 148 T CA -0.477 61.588 62.100 -0.059 0.000 1.063 148 T CB 1.079 69.945 68.868 -0.002 0.000 0.992 148 T HN 0.910 nan 8.240 nan 0.000 0.483 149 D N -0.285 120.121 120.400 0.010 0.000 2.442 149 D HA 0.295 4.935 4.640 -0.000 0.000 0.254 149 D C 1.344 177.671 176.300 0.044 0.000 1.069 149 D CA -0.759 53.254 54.000 0.023 0.000 1.017 149 D CB 0.370 41.182 40.800 0.021 0.000 1.172 149 D HN 0.357 nan 8.370 nan 0.000 0.561 150 S N -0.860 114.862 115.700 0.038 0.000 2.469 150 S HA -0.178 4.292 4.470 -0.000 0.000 0.238 150 S C 0.808 175.441 174.600 0.055 0.000 0.998 150 S CA 0.835 59.060 58.200 0.042 0.000 0.957 150 S CB -0.407 62.813 63.200 0.032 0.000 0.764 150 S HN 0.460 nan 8.310 nan 0.000 0.514 151 D N 1.398 121.835 120.400 0.062 0.000 2.347 151 D HA 0.221 4.861 4.640 -0.000 0.000 0.213 151 D C 1.504 177.867 176.300 0.104 0.000 0.985 151 D CA 0.934 54.979 54.000 0.075 0.000 0.879 151 D CB -0.231 40.612 40.800 0.072 0.000 0.919 151 D HN 0.626 nan 8.370 nan 0.000 0.526 152 G N 0.745 109.618 108.800 0.122 0.000 2.132 152 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.234 152 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.234 152 G C 0.047 175.122 174.900 0.292 0.000 0.989 152 G CA -0.393 44.818 45.100 0.184 0.000 0.676 152 G HN 0.197 nan 8.290 nan 0.000 0.522 153 N N -0.364 118.458 118.700 0.203 0.000 2.430 153 N HA 0.588 5.328 4.740 -0.000 0.000 0.298 153 N C -0.435 175.054 175.510 -0.035 0.000 1.130 153 N CA -0.646 52.518 53.050 0.189 0.000 0.894 153 N CB 1.964 40.531 38.487 0.133 0.000 1.209 153 N HN 0.272 nan 8.380 nan 0.000 0.503 154 L N 1.668 122.698 121.223 -0.323 0.000 2.260 154 L HA 0.255 4.595 4.340 -0.000 0.000 0.289 154 L C -0.186 176.529 176.870 -0.257 0.000 1.057 154 L CA 0.032 54.554 54.840 -0.530 0.000 0.811 154 L CB 0.245 41.634 42.059 -1.117 0.000 1.184 154 L HN 0.304 nan 8.230 nan 0.000 0.429 155 E N 6.409 126.507 120.200 -0.170 0.000 2.028 155 E HA 0.133 4.483 4.350 -0.000 0.000 0.266 155 E C 0.972 177.503 176.600 -0.115 0.000 0.962 155 E CA -0.124 56.217 56.400 -0.098 0.000 0.784 155 E CB 1.144 30.812 29.700 -0.054 0.000 1.114 155 E HN 0.781 nan 8.360 nan 0.000 0.414 156 L N 1.298 122.445 121.223 -0.126 0.000 2.079 156 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 156 L C 1.333 178.149 176.870 -0.090 0.000 1.081 156 L CA 1.302 56.065 54.840 -0.129 0.000 0.752 156 L CB -0.397 41.574 42.059 -0.146 0.000 0.896 156 L HN 0.350 nan 8.230 nan 0.000 0.433 157 T N -3.211 111.305 114.554 -0.063 0.000 2.912 157 T HA 0.365 4.715 4.350 -0.000 0.000 0.288 157 T C -0.170 174.509 174.700 -0.035 0.000 1.030 157 T CA -1.180 60.892 62.100 -0.047 0.000 1.020 157 T CB 1.955 70.803 68.868 -0.034 0.000 1.056 157 T HN -0.200 nan 8.240 nan 0.000 0.480 158 K N 1.718 122.099 120.400 -0.032 0.000 2.489 158 K HA 0.333 4.653 4.320 -0.000 0.000 0.278 158 K C 0.093 176.684 176.600 -0.015 0.000 1.000 158 K CA -0.134 56.138 56.287 -0.025 0.000 1.012 158 K CB 0.581 33.066 32.500 -0.026 0.000 0.903 158 K HN 0.733 nan 8.250 nan 0.000 0.485 159 V N -0.823 119.085 119.914 -0.010 0.000 2.638 159 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 159 V C 0.153 176.245 176.094 -0.002 0.000 1.052 159 V CA -1.026 61.273 62.300 -0.002 0.000 0.885 159 V CB 1.939 33.766 31.823 0.006 0.000 0.999 159 V HN 0.633 nan 8.190 nan 0.000 0.424 160 S N 2.919 118.619 115.700 -0.001 0.000 2.569 160 S HA 0.088 4.557 4.470 -0.000 0.000 0.274 160 S C 1.641 176.242 174.600 0.002 0.000 1.353 160 S CA 0.248 58.447 58.200 -0.001 0.000 1.023 160 S CB 1.087 64.287 63.200 -0.001 0.000 0.876 160 S HN 1.544 nan 8.310 nan 0.000 0.540 161 S N 1.126 116.827 115.700 0.001 0.000 2.462 161 S HA -0.152 4.318 4.470 -0.000 0.000 0.243 161 S C 1.645 176.249 174.600 0.008 0.000 1.003 161 S CA 1.154 59.357 58.200 0.004 0.000 0.970 161 S CB -0.872 62.330 63.200 0.003 0.000 0.762 161 S HN 0.868 nan 8.310 nan 0.000 0.510 162 S N 0.245 115.949 115.700 0.007 0.000 2.575 162 S HA 0.554 5.023 4.470 -0.000 0.000 0.215 162 S C 1.518 176.126 174.600 0.013 0.000 0.966 162 S CA 0.402 58.608 58.200 0.010 0.000 0.911 162 S CB -0.577 62.628 63.200 0.008 0.000 0.780 162 S HN 1.538 nan 8.310 nan 0.000 0.514 163 G N 0.470 109.278 108.800 0.014 0.000 2.175 163 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.244 163 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.244 163 G C -0.161 174.751 174.900 0.020 0.000 0.982 163 G CA 0.129 45.240 45.100 0.019 0.000 0.641 163 G HN 0.529 nan 8.290 nan 0.000 0.527 164 D N 2.040 122.449 120.400 0.015 0.000 2.308 164 D HA 0.390 5.029 4.640 -0.000 0.000 0.251 164 D C -1.710 174.597 176.300 0.012 0.000 1.127 164 D CA -1.117 52.892 54.000 0.015 0.000 0.876 164 D CB 1.811 42.617 40.800 0.010 0.000 1.176 164 D HN 0.192 nan 8.370 nan 0.000 0.446 165 P HA 0.068 nan 4.420 nan 0.000 0.272 165 P C -0.906 176.395 177.300 0.002 0.000 1.230 165 P CA -0.154 62.954 63.100 0.013 0.000 0.788 165 P CB 1.098 32.813 31.700 0.026 0.000 0.949 166 Q N -0.083 119.713 119.800 -0.006 0.000 2.377 166 Q HA 0.585 4.924 4.340 -0.000 0.000 0.271 166 Q C 0.440 176.425 176.000 -0.024 0.000 1.077 166 Q CA -0.884 54.908 55.803 -0.018 0.000 0.820 166 Q CB 2.138 30.864 28.738 -0.020 0.000 1.347 166 Q HN 0.530 nan 8.270 nan 0.000 0.444 167 G N -0.295 108.482 108.800 -0.038 0.000 2.557 167 G HA2 0.305 4.265 3.960 -0.000 0.000 0.292 167 G HA3 0.305 4.265 3.960 -0.000 0.000 0.292 167 G C -0.253 174.618 174.900 -0.048 0.000 1.237 167 G CA -0.412 44.659 45.100 -0.049 0.000 0.978 167 G HN 0.653 nan 8.290 nan 0.000 0.498 168 S N -1.791 113.878 115.700 -0.053 0.000 3.614 168 S HA -0.169 4.301 4.470 -0.000 0.000 0.360 168 S C 0.364 174.938 174.600 -0.042 0.000 1.023 168 S CA 1.017 59.188 58.200 -0.048 0.000 1.114 168 S CB -1.508 61.663 63.200 -0.048 0.000 0.907 168 S HN 1.090 nan 8.310 nan 0.000 0.470 169 S N -0.326 115.350 115.700 -0.041 0.000 2.536 169 S HA 0.835 5.305 4.470 -0.000 0.000 0.298 169 S C -0.624 173.947 174.600 -0.049 0.000 1.083 169 S CA -0.165 58.010 58.200 -0.042 0.000 0.995 169 S CB 2.125 65.303 63.200 -0.037 0.000 1.058 169 S HN 0.892 nan 8.310 nan 0.000 0.488 170 V N 2.953 122.833 119.914 -0.056 0.000 2.808 170 V HA 0.946 5.066 4.120 -0.000 0.000 0.308 170 V C -0.267 175.780 176.094 -0.078 0.000 1.099 170 V CA 0.401 62.658 62.300 -0.072 0.000 0.920 170 V CB 1.513 33.290 31.823 -0.078 0.000 1.014 170 V HN 1.189 nan 8.190 nan 0.000 0.425 171 G N 5.330 114.074 108.800 -0.093 0.000 2.720 171 G HA2 0.793 4.753 3.960 -0.000 0.000 0.295 171 G HA3 0.793 4.753 3.960 -0.000 0.000 0.295 171 G C -1.724 173.113 174.900 -0.105 0.000 1.437 171 G CA -0.905 44.140 45.100 -0.092 0.000 0.886 171 G HN 0.842 nan 8.290 nan 0.000 0.509 172 R N -0.766 119.686 120.500 -0.081 0.000 2.774 172 R HA 0.807 5.147 4.340 -0.000 0.000 0.272 172 R C -1.118 175.160 176.300 -0.036 0.000 1.000 172 R CA -0.915 55.160 56.100 -0.042 0.000 0.906 172 R CB 2.638 32.953 30.300 0.025 0.000 1.227 172 R HN 0.898 nan 8.270 nan 0.000 0.468 173 A N 2.522 125.322 122.820 -0.033 0.000 2.385 173 A HA 0.562 4.882 4.320 -0.000 0.000 0.290 173 A C -1.076 176.552 177.584 0.073 0.000 1.094 173 A CA -0.667 51.358 52.037 -0.019 0.000 0.729 173 A CB 0.745 19.680 19.000 -0.109 0.000 1.194 173 A HN 0.511 nan 8.150 nan 0.000 0.442 174 L N 1.918 123.214 121.223 0.121 0.000 2.325 174 L HA 0.585 4.925 4.340 -0.000 0.000 0.278 174 L C -0.143 176.861 176.870 0.223 0.000 1.023 174 L CA -0.796 54.133 54.840 0.150 0.000 0.811 174 L CB 1.443 43.521 42.059 0.032 0.000 1.249 174 L HN 0.728 nan 8.230 nan 0.000 0.431 175 F N 0.826 120.833 119.950 0.095 0.000 2.471 175 F HA 0.039 4.566 4.527 -0.000 0.000 0.353 175 F C 0.980 176.777 175.800 -0.005 0.000 1.113 175 F CA 0.024 57.956 58.000 -0.112 0.000 1.262 175 F CB 0.483 39.219 39.000 -0.441 0.000 1.146 175 F HN 0.355 nan 8.300 nan 0.000 0.578 176 Y N 4.177 123.895 120.300 -0.970 0.000 2.128 176 Y HA 0.001 4.551 4.550 -0.000 0.000 0.284 176 Y C 1.179 176.839 175.900 -0.401 0.000 1.154 176 Y CA 1.561 59.294 58.100 -0.613 0.000 1.149 176 Y CB -0.598 37.499 38.460 -0.604 0.000 0.976 176 Y HN 0.565 nan 8.280 nan 0.000 0.505 177 A N 0.956 123.557 122.820 -0.365 0.000 2.331 177 A HA 0.408 4.727 4.320 -0.000 0.000 0.283 177 A C -2.401 175.291 177.584 0.180 0.000 1.142 177 A CA -1.454 50.589 52.037 0.010 0.000 0.812 177 A CB -0.259 18.884 19.000 0.239 0.000 1.074 177 A HN 0.169 nan 8.150 nan 0.000 0.497 178 P HA 0.272 nan 4.420 nan 0.000 0.270 178 P C -0.822 176.733 177.300 0.425 0.000 1.223 178 P CA -0.089 63.161 63.100 0.251 0.000 0.785 178 P CB 0.648 32.478 31.700 0.217 0.000 0.923 179 V N 1.559 121.701 119.914 0.379 0.000 2.495 179 V HA 0.208 4.327 4.120 -0.000 0.000 0.298 179 V C -0.052 176.123 176.094 0.136 0.000 1.031 179 V CA -0.454 62.026 62.300 0.299 0.000 0.871 179 V CB 1.175 33.141 31.823 0.238 0.000 0.988 179 V HN 0.563 nan 8.190 nan 0.000 0.432 180 H N 5.090 123.969 119.070 -0.318 0.000 2.872 180 H HA 0.349 4.905 4.556 -0.000 0.000 0.273 180 H C 1.055 176.198 175.328 -0.307 0.000 1.205 180 H CA -0.523 55.012 56.048 -0.854 0.000 1.342 180 H CB 0.874 29.862 29.762 -1.290 0.000 1.469 180 H HN 0.804 nan 8.280 nan 0.000 0.487 181 I N 2.029 122.589 120.570 -0.017 0.000 3.728 181 I HA 0.223 4.393 4.170 -0.000 0.000 0.307 181 I C -0.026 176.213 176.117 0.204 0.000 1.276 181 I CA -0.037 61.337 61.300 0.124 0.000 1.285 181 I CB 0.473 38.606 38.000 0.221 0.000 1.038 181 I HN 0.400 nan 8.210 nan 0.000 0.445 182 W N 1.505 122.660 121.300 -0.242 0.000 3.161 182 W HA 0.489 5.149 4.660 -0.000 0.000 0.314 182 W C -2.107 174.242 176.519 -0.282 0.000 1.245 182 W CA -0.571 56.647 57.345 -0.211 0.000 1.191 182 W CB 1.833 31.270 29.460 -0.037 0.000 1.392 182 W HN -0.118 nan 8.180 nan 0.000 0.568 183 E N 3.195 122.710 120.200 -1.143 0.000 2.354 183 E HA 0.253 4.602 4.350 -0.000 0.000 0.283 183 E C -1.190 174.924 176.600 -0.811 0.000 0.938 183 E CA -0.604 55.408 56.400 -0.647 0.000 0.777 183 E CB 2.005 31.405 29.700 -0.500 0.000 1.222 183 E HN 0.345 nan 8.360 nan 0.000 0.423 184 K N 1.623 121.894 120.400 -0.215 0.000 2.561 184 K HA 0.049 4.369 4.320 -0.000 0.000 0.280 184 K C -0.161 176.352 176.600 -0.144 0.000 0.975 184 K CA 1.445 57.719 56.287 -0.021 0.000 1.024 184 K CB 0.081 32.629 32.500 0.079 0.000 0.883 184 K HN 0.671 nan 8.250 nan 0.000 0.496 185 S N -0.528 115.154 115.700 -0.031 0.000 2.981 185 S HA -0.236 4.234 4.470 -0.000 0.000 0.274 185 S C 0.015 174.503 174.600 -0.187 0.000 1.297 185 S CA 0.903 59.071 58.200 -0.053 0.000 1.266 185 S CB -1.559 61.614 63.200 -0.045 0.000 1.542 185 S HN 0.922 nan 8.310 nan 0.000 0.674 186 A N 0.656 123.171 122.820 -0.507 0.000 2.483 186 A HA 0.486 4.806 4.320 -0.000 0.000 0.238 186 A C 1.403 178.809 177.584 -0.297 0.000 1.070 186 A CA 0.454 52.112 52.037 -0.631 0.000 0.770 186 A CB 0.312 18.515 19.000 -1.327 0.000 1.008 186 A HN 0.486 nan 8.150 nan 0.000 0.497 187 V N 1.910 121.728 119.914 -0.161 0.000 2.346 187 V HA 0.062 4.182 4.120 -0.000 0.000 0.244 187 V C 0.903 177.040 176.094 0.072 0.000 1.037 187 V CA 2.014 64.303 62.300 -0.020 0.000 1.029 187 V CB -0.274 31.529 31.823 -0.035 0.000 0.663 187 V HN 0.874 nan 8.190 nan 0.000 0.454 188 V N -1.519 118.426 119.914 0.052 0.000 3.098 188 V HA 0.816 4.935 4.120 -0.000 0.000 0.294 188 V C -1.797 174.378 176.094 0.136 0.000 1.351 188 V CA 0.073 62.458 62.300 0.141 0.000 0.999 188 V CB 1.934 33.785 31.823 0.046 0.000 1.104 188 V HN 0.384 nan 8.190 nan 0.000 0.438 189 A N 3.832 126.796 122.820 0.240 0.000 2.515 189 A HA 1.051 5.371 4.320 -0.000 0.000 0.298 189 A C -0.523 177.153 177.584 0.154 0.000 1.059 189 A CA 0.090 52.255 52.037 0.213 0.000 0.698 189 A CB 2.152 21.396 19.000 0.407 0.000 1.289 189 A HN 2.176 nan 8.150 nan 0.000 0.404 190 S N -0.051 115.717 115.700 0.114 0.000 2.596 190 S HA 0.917 5.386 4.470 -0.000 0.000 0.270 190 S C -0.892 173.772 174.600 0.107 0.000 1.155 190 S CA -0.601 57.617 58.200 0.031 0.000 0.827 190 S CB 1.352 64.500 63.200 -0.086 0.000 1.130 190 S HN 1.938 nan 8.310 nan 0.000 0.467 191 F N -0.853 119.116 119.950 0.032 0.000 2.631 191 F HA 0.907 5.434 4.527 -0.000 0.000 0.308 191 F C -1.512 174.190 175.800 -0.163 0.000 1.097 191 F CA -0.861 57.056 58.000 -0.137 0.000 0.952 191 F CB 1.240 40.252 39.000 0.021 0.000 1.307 191 F HN 0.628 nan 8.300 nan 0.000 0.450 192 D N 0.996 121.343 120.400 -0.088 0.000 2.879 192 D HA 0.776 5.416 4.640 -0.000 0.000 0.236 192 D C -1.518 174.694 176.300 -0.147 0.000 1.171 192 D CA -0.232 53.706 54.000 -0.103 0.000 0.868 192 D CB 2.347 43.086 40.800 -0.102 0.000 1.598 192 D HN 1.042 nan 8.370 nan 0.000 0.497 193 A N 1.472 124.224 122.820 -0.115 0.000 2.515 193 A HA 0.851 5.171 4.320 -0.000 0.000 0.298 193 A C -0.878 176.688 177.584 -0.030 0.000 1.059 193 A CA -0.617 51.363 52.037 -0.096 0.000 0.698 193 A CB 1.731 20.444 19.000 -0.478 0.000 1.289 193 A HN 0.526 nan 8.150 nan 0.000 0.404 194 T N -0.989 113.678 114.554 0.188 0.000 2.932 194 T HA 0.813 5.163 4.350 -0.000 0.000 0.318 194 T C -0.851 174.134 174.700 0.474 0.000 1.265 194 T CA -0.515 61.722 62.100 0.228 0.000 1.036 194 T CB 1.087 70.090 68.868 0.226 0.000 1.209 194 T HN 1.870 nan 8.240 nan 0.000 0.484 195 F N -1.222 118.902 119.950 0.290 0.000 2.678 195 F HA 0.783 5.310 4.527 -0.000 0.000 0.308 195 F C -0.732 175.262 175.800 0.324 0.000 1.118 195 F CA -0.984 57.226 58.000 0.350 0.000 0.959 195 F CB 1.114 40.279 39.000 0.274 0.000 1.305 195 F HN 0.850 nan 8.300 nan 0.000 0.443 196 T N 0.695 115.555 114.554 0.511 0.000 2.855 196 T HA 0.842 5.192 4.350 -0.000 0.000 0.281 196 T C -1.009 174.007 174.700 0.527 0.000 1.007 196 T CA -0.545 61.751 62.100 0.325 0.000 1.009 196 T CB 1.697 70.674 68.868 0.180 0.000 0.983 196 T HN 1.042 nan 8.240 nan 0.000 0.455 197 F N 0.894 121.011 119.950 0.279 0.000 2.613 197 F HA 0.847 5.373 4.527 -0.000 0.000 0.314 197 F C -1.823 174.122 175.800 0.241 0.000 1.075 197 F CA -2.057 56.119 58.000 0.294 0.000 0.945 197 F CB 1.480 40.710 39.000 0.383 0.000 1.310 197 F HN 0.612 nan 8.300 nan 0.000 0.467 198 L N 3.708 125.115 121.223 0.307 0.000 2.415 198 L HA 0.620 4.959 4.340 -0.000 0.000 0.268 198 L C -1.603 175.437 176.870 0.283 0.000 0.984 198 L CA -0.630 54.333 54.840 0.205 0.000 0.853 198 L CB 1.142 43.283 42.059 0.136 0.000 1.215 198 L HN 0.701 nan 8.230 nan 0.000 0.419 199 I N 5.305 126.080 120.570 0.341 0.000 2.328 199 I HA 0.387 4.557 4.170 -0.000 0.000 0.287 199 I C -0.224 175.999 176.117 0.177 0.000 1.012 199 I CA -0.430 61.047 61.300 0.295 0.000 1.195 199 I CB 0.876 39.118 38.000 0.404 0.000 1.350 199 I HN 0.540 nan 8.210 nan 0.000 0.464 200 K N 4.225 124.701 120.400 0.126 0.000 2.328 200 K HA 0.754 5.074 4.320 -0.000 0.000 0.246 200 K C -0.826 175.817 176.600 0.071 0.000 0.955 200 K CA -0.763 55.573 56.287 0.082 0.000 0.817 200 K CB 2.536 35.076 32.500 0.067 0.000 1.208 200 K HN 0.487 nan 8.250 nan 0.000 0.432 201 S N 0.871 116.603 115.700 0.054 0.000 2.537 201 S HA 0.406 4.876 4.470 -0.000 0.000 0.271 201 S C -2.324 172.303 174.600 0.046 0.000 1.148 201 S CA -1.038 57.195 58.200 0.054 0.000 0.868 201 S CB 1.316 64.555 63.200 0.064 0.000 1.115 201 S HN 0.567 nan 8.310 nan 0.000 0.461 202 P HA 0.266 nan 4.420 nan 0.000 0.238 202 P C -0.672 176.666 177.300 0.063 0.000 1.183 202 P CA 0.197 63.323 63.100 0.045 0.000 0.813 202 P CB -0.041 31.680 31.700 0.035 0.000 0.944 203 D N 0.517 120.974 120.400 0.095 0.000 2.304 203 D HA 0.170 4.809 4.640 -0.000 0.000 0.250 203 D C 1.753 178.112 176.300 0.098 0.000 1.107 203 D CA 0.028 54.122 54.000 0.158 0.000 0.885 203 D CB 1.078 42.067 40.800 0.314 0.000 1.192 203 D HN -0.033 nan 8.370 nan 0.000 0.436 204 R N 2.201 122.752 120.500 0.084 0.000 2.139 204 R HA -0.130 4.210 4.340 -0.000 0.000 0.243 204 R C 0.517 176.806 176.300 -0.020 0.000 1.145 204 R CA 1.279 57.394 56.100 0.025 0.000 0.976 204 R CB -0.654 29.660 30.300 0.023 0.000 0.866 204 R HN 0.487 nan 8.270 nan 0.000 0.449 205 D N 0.600 120.956 120.400 -0.072 0.000 2.464 205 D HA 0.260 4.899 4.640 -0.000 0.000 0.243 205 D C -2.697 173.570 176.300 -0.054 0.000 1.104 205 D CA -1.606 52.317 54.000 -0.129 0.000 0.883 205 D CB 1.917 42.530 40.800 -0.312 0.000 1.050 205 D HN 0.284 nan 8.370 nan 0.000 0.524 206 P HA 0.324 nan 4.420 nan 0.000 0.272 206 P C -1.025 176.337 177.300 0.104 0.000 1.223 206 P CA -0.335 62.810 63.100 0.075 0.000 0.784 206 P CB 1.512 33.250 31.700 0.063 0.000 0.923 207 A N 1.478 124.348 122.820 0.082 0.000 2.604 207 A HA 0.448 4.768 4.320 -0.000 0.000 0.295 207 A C -0.101 177.511 177.584 0.048 0.000 1.067 207 A CA -0.452 51.619 52.037 0.056 0.000 0.683 207 A CB 1.096 19.987 19.000 -0.182 0.000 1.281 207 A HN 0.477 nan 8.150 nan 0.000 0.407 208 D N -0.105 120.328 120.400 0.054 0.000 2.473 208 D HA 0.406 5.046 4.640 -0.000 0.000 0.230 208 D C 0.707 177.079 176.300 0.119 0.000 1.097 208 D CA 1.508 55.561 54.000 0.089 0.000 0.861 208 D CB 1.473 42.303 40.800 0.051 0.000 1.114 208 D HN 1.293 nan 8.370 nan 0.000 0.500 209 G N 0.553 109.409 108.800 0.093 0.000 2.359 209 G HA2 0.195 4.154 3.960 -0.000 0.000 0.314 209 G HA3 0.195 4.154 3.960 -0.000 0.000 0.314 209 G C -1.724 173.182 174.900 0.010 0.000 1.364 209 G CA -0.885 44.270 45.100 0.092 0.000 0.978 209 G HN 0.014 nan 8.290 nan 0.000 0.615 210 I N -0.177 120.369 120.570 -0.041 0.000 2.785 210 I HA 0.756 4.926 4.170 -0.000 0.000 0.302 210 I C 0.035 176.077 176.117 -0.124 0.000 1.069 210 I CA -0.852 60.378 61.300 -0.116 0.000 1.045 210 I CB 2.703 40.605 38.000 -0.164 0.000 1.236 210 I HN 0.644 nan 8.210 nan 0.000 0.429 211 T N 3.735 118.208 114.554 -0.135 0.000 2.883 211 T HA 0.512 4.861 4.350 -0.000 0.000 0.301 211 T C -1.722 172.982 174.700 0.006 0.000 1.158 211 T CA -0.391 61.686 62.100 -0.038 0.000 1.007 211 T CB 1.339 70.181 68.868 -0.043 0.000 1.186 211 T HN 0.315 nan 8.240 nan 0.000 0.499 212 F N 5.978 125.939 119.950 0.020 0.000 2.444 212 F HA 0.754 5.281 4.527 -0.000 0.000 0.342 212 F C -1.383 174.517 175.800 0.165 0.000 1.121 212 F CA -1.523 56.495 58.000 0.029 0.000 0.997 212 F CB 0.492 39.604 39.000 0.187 0.000 1.130 212 F HN 0.527 nan 8.300 nan 0.000 0.454 213 F N 5.281 124.700 119.950 -0.884 0.000 2.620 213 F HA 0.851 5.378 4.527 -0.000 0.000 0.320 213 F C -1.847 173.472 175.800 -0.802 0.000 1.069 213 F CA -2.081 55.492 58.000 -0.713 0.000 0.953 213 F CB 1.152 39.909 39.000 -0.405 0.000 1.322 213 F HN 0.276 nan 8.300 nan 0.000 0.479 214 I N 2.001 122.281 120.570 -0.483 0.000 2.498 214 I HA 0.810 4.980 4.170 -0.000 0.000 0.290 214 I C -0.423 175.614 176.117 -0.133 0.000 1.032 214 I CA -0.855 60.189 61.300 -0.427 0.000 1.073 214 I CB 1.626 39.409 38.000 -0.361 0.000 1.251 214 I HN 1.058 nan 8.210 nan 0.000 0.426 215 A N 4.952 127.713 122.820 -0.098 0.000 2.533 215 A HA 0.586 4.906 4.320 -0.000 0.000 0.293 215 A C -1.135 176.459 177.584 0.016 0.000 1.228 215 A CA -0.892 51.156 52.037 0.018 0.000 0.689 215 A CB 1.174 20.251 19.000 0.129 0.000 1.303 215 A HN 0.736 nan 8.150 nan 0.000 0.444 216 N N 0.505 119.227 118.700 0.037 0.000 2.395 216 N HA -0.010 4.730 4.740 -0.000 0.000 0.246 216 N C 1.186 176.715 175.510 0.031 0.000 1.246 216 N CA 0.764 53.841 53.050 0.045 0.000 0.879 216 N CB 0.376 38.887 38.487 0.039 0.000 1.098 216 N HN 0.874 nan 8.380 nan 0.000 0.444 217 T N -2.024 112.553 114.554 0.038 0.000 2.737 217 T HA -0.266 4.083 4.350 -0.000 0.000 0.269 217 T C 0.891 175.576 174.700 -0.026 0.000 1.040 217 T CA 1.654 63.759 62.100 0.007 0.000 1.142 217 T CB -0.445 68.424 68.868 0.002 0.000 0.861 217 T HN 0.754 nan 8.240 nan 0.000 0.456 218 D N 1.066 121.454 120.400 -0.021 0.000 2.352 218 D HA 0.040 4.680 4.640 -0.000 0.000 0.236 218 D C 0.545 176.834 176.300 -0.017 0.000 1.148 218 D CA -0.138 53.843 54.000 -0.032 0.000 0.844 218 D CB -0.553 40.227 40.800 -0.033 0.000 0.933 218 D HN 0.346 nan 8.370 nan 0.000 0.507 219 T N 0.697 115.252 114.554 0.001 0.000 2.946 219 T HA 0.205 4.554 4.350 -0.000 0.000 0.311 219 T C 0.083 174.785 174.700 0.004 0.000 1.063 219 T CA 0.085 62.194 62.100 0.014 0.000 1.139 219 T CB 0.526 69.438 68.868 0.074 0.000 0.994 219 T HN 0.389 nan 8.240 nan 0.000 0.547 220 S N 3.941 119.627 115.700 -0.024 0.000 2.618 220 S HA 0.576 5.046 4.470 -0.000 0.000 0.277 220 S C -0.426 174.127 174.600 -0.079 0.000 1.138 220 S CA -1.143 57.034 58.200 -0.039 0.000 0.844 220 S CB 0.813 63.992 63.200 -0.036 0.000 1.127 220 S HN 0.707 nan 8.310 nan 0.000 0.474 221 I N 2.353 122.870 120.570 -0.087 0.000 2.664 221 I HA 0.183 4.352 4.170 -0.000 0.000 0.284 221 I C -2.125 173.935 176.117 -0.096 0.000 1.154 221 I CA -1.269 59.959 61.300 -0.120 0.000 1.402 221 I CB -0.176 37.762 38.000 -0.103 0.000 1.395 221 I HN 0.461 nan 8.210 nan 0.000 0.545 222 P HA 0.037 nan 4.420 nan 0.000 0.272 222 P C -0.317 176.952 177.300 -0.052 0.000 1.223 222 P CA -0.357 62.701 63.100 -0.070 0.000 0.784 222 P CB 0.663 32.322 31.700 -0.068 0.000 0.923 223 S N 1.223 116.902 115.700 -0.034 0.000 2.531 223 S HA 0.388 4.858 4.470 -0.000 0.000 0.279 223 S C 1.286 175.874 174.600 -0.020 0.000 1.305 223 S CA 0.706 58.890 58.200 -0.027 0.000 1.058 223 S CB -1.199 61.989 63.200 -0.020 0.000 0.899 223 S HN 0.881 nan 8.310 nan 0.000 0.493 224 G N 3.098 111.886 108.800 -0.022 0.000 2.143 224 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.248 224 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.248 224 G C 0.609 175.502 174.900 -0.011 0.000 0.991 224 G CA 0.653 45.745 45.100 -0.014 0.000 0.689 224 G HN 1.555 nan 8.290 nan 0.000 0.522 225 S N -0.302 115.382 115.700 -0.026 0.000 2.671 225 S HA 0.524 4.994 4.470 -0.000 0.000 0.220 225 S C 1.441 176.017 174.600 -0.040 0.000 0.951 225 S CA 0.707 58.888 58.200 -0.032 0.000 0.932 225 S CB 0.464 63.617 63.200 -0.079 0.000 0.777 225 S HN 1.509 nan 8.310 nan 0.000 0.508 226 G N 0.520 109.300 108.800 -0.033 0.000 2.684 226 G HA2 0.465 4.425 3.960 -0.000 0.000 0.255 226 G HA3 0.465 4.425 3.960 -0.000 0.000 0.255 226 G C 0.970 175.859 174.900 -0.018 0.000 1.219 226 G CA -0.156 44.924 45.100 -0.034 0.000 0.901 226 G HN 1.004 nan 8.290 nan 0.000 0.548 227 G N 0.809 109.596 108.800 -0.022 0.000 2.685 227 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.329 227 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.329 227 G C 1.599 176.512 174.900 0.021 0.000 1.271 227 G CA 1.907 47.002 45.100 -0.008 0.000 1.003 227 G HN 1.396 nan 8.290 nan 0.000 0.549 228 R N 0.341 120.872 120.500 0.052 0.000 2.303 228 R HA 0.125 4.464 4.340 -0.000 0.000 0.225 228 R C 2.028 178.375 176.300 0.079 0.000 1.114 228 R CA 1.775 57.930 56.100 0.090 0.000 1.007 228 R CB -0.263 30.106 30.300 0.114 0.000 0.861 228 R HN 0.375 nan 8.270 nan 0.000 0.471 229 L N 0.885 122.144 121.223 0.060 0.000 2.592 229 L HA 0.152 4.491 4.340 -0.000 0.000 0.227 229 L C 0.346 177.247 176.870 0.051 0.000 1.127 229 L CA 0.256 55.151 54.840 0.092 0.000 0.884 229 L CB 0.017 42.124 42.059 0.080 0.000 1.065 229 L HN 0.176 nan 8.230 nan 0.000 0.457 230 L N 0.405 121.627 121.223 -0.001 0.000 4.312 230 L HA -0.296 4.044 4.340 -0.000 0.000 0.427 230 L C 1.424 178.187 176.870 -0.179 0.000 1.149 230 L CA 1.115 55.912 54.840 -0.072 0.000 0.978 230 L CB -2.828 39.195 42.059 -0.061 0.000 1.963 230 L HN 0.578 nan 8.230 nan 0.000 0.970 231 G N -1.257 107.442 108.800 -0.169 0.000 2.160 231 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.251 231 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.251 231 G C 0.893 175.552 174.900 -0.402 0.000 1.008 231 G CA 0.612 45.568 45.100 -0.240 0.000 0.724 231 G HN 0.477 nan 8.290 nan 0.000 0.514 232 L N -2.515 118.429 121.223 -0.465 0.000 2.685 232 L HA 0.486 4.826 4.340 -0.000 0.000 0.235 232 L C 0.554 176.897 176.870 -0.878 0.000 1.070 232 L CA 0.108 54.455 54.840 -0.822 0.000 0.888 232 L CB 0.262 41.649 42.059 -1.119 0.000 1.203 232 L HN 0.124 nan 8.230 nan 0.000 0.499 233 F N -0.066 119.803 119.950 -0.134 0.000 2.577 233 F HA 0.420 4.946 4.527 -0.000 0.000 0.318 233 F C -1.723 174.035 175.800 -0.069 0.000 1.065 233 F CA -2.042 55.905 58.000 -0.088 0.000 0.929 233 F CB 0.839 39.797 39.000 -0.069 0.000 1.237 233 F HN -0.321 nan 8.300 nan 0.000 0.468 234 P HA 0.024 nan 4.420 nan 0.000 0.231 234 P C -0.777 176.557 177.300 0.057 0.000 1.168 234 P CA 0.998 64.135 63.100 0.063 0.000 0.779 234 P CB 0.350 32.076 31.700 0.044 0.000 0.844 235 D N -2.004 118.442 120.400 0.076 0.000 2.677 235 D HA 0.438 5.078 4.640 -0.000 0.000 0.298 235 D C -0.539 175.758 176.300 -0.004 0.000 1.250 235 D CA -0.962 53.054 54.000 0.028 0.000 0.888 235 D CB 0.009 40.812 40.800 0.006 0.000 1.397 235 D HN -0.178 nan 8.370 nan 0.000 0.461 236 A N -0.232 122.567 122.820 -0.035 0.000 2.577 236 A HA 0.260 4.579 4.320 -0.000 0.000 0.280 236 A C 0.088 177.605 177.584 -0.111 0.000 1.331 236 A CA -0.511 51.478 52.037 -0.079 0.000 0.935 236 A CB -1.382 17.593 19.000 -0.042 0.000 1.082 236 A HN 0.458 nan 8.150 nan 0.000 0.525 237 N N 0.000 118.634 118.700 -0.109 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 52.989 53.050 -0.102 0.000 0.885 237 N CB 0.000 38.445 38.487 -0.070 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667