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 1jn2_1_P DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL 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 0.000 177.599 177.584 0.024 0.000 1.274 1 A CA 0.000 52.050 52.037 0.021 0.000 0.836 1 A CB 0.000 19.005 19.000 0.008 0.000 0.831 2 D N 2.434 122.840 120.400 0.011 0.000 2.458 2 D HA 0.405 4.933 4.640 -0.186 0.000 0.243 2 D C -0.212 176.108 176.300 0.034 0.000 1.146 2 D CA 1.112 55.115 54.000 0.005 0.000 0.877 2 D CB 0.782 41.556 40.800 -0.043 0.000 1.176 2 D HN 0.230 nan 8.370 nan 0.000 0.461 3 T N 3.710 118.295 114.554 0.050 0.000 2.744 3 T HA 0.418 4.656 4.350 -0.186 0.000 0.291 3 T C 0.178 174.924 174.700 0.078 0.000 0.957 3 T CA -0.592 61.556 62.100 0.081 0.000 1.002 3 T CB 0.579 69.504 68.868 0.095 0.000 0.919 3 T HN 0.121 nan 8.240 nan 0.000 0.468 4 I N 3.696 124.327 120.570 0.101 0.000 2.498 4 I HA 0.475 4.533 4.170 -0.186 0.000 0.290 4 I C -0.464 175.751 176.117 0.163 0.000 1.032 4 I CA -0.938 60.413 61.300 0.084 0.000 1.073 4 I CB 2.004 39.943 38.000 -0.102 0.000 1.251 4 I HN 0.303 nan 8.210 nan 0.000 0.426 5 V N 5.034 125.033 119.914 0.143 0.000 2.444 5 V HA 0.847 4.856 4.120 -0.186 0.000 0.294 5 V C -0.017 176.180 176.094 0.172 0.000 1.022 5 V CA -0.392 62.011 62.300 0.171 0.000 0.850 5 V CB 1.747 33.661 31.823 0.152 0.000 0.992 5 V HN 0.926 nan 8.190 nan 0.000 0.426 6 A N 4.339 127.290 122.820 0.219 0.000 2.556 6 A HA 0.915 5.124 4.320 -0.186 0.000 0.294 6 A C -1.424 176.312 177.584 0.253 0.000 1.091 6 A CA -0.599 51.573 52.037 0.225 0.000 0.704 6 A CB 2.253 21.367 19.000 0.190 0.000 1.300 6 A HN 0.586 nan 8.150 nan 0.000 0.406 7 V N 2.294 122.386 119.914 0.297 0.000 2.357 7 V HA 0.388 4.396 4.120 -0.186 0.000 0.284 7 V C -0.195 176.002 176.094 0.172 0.000 1.018 7 V CA -0.352 62.096 62.300 0.246 0.000 0.841 7 V CB 1.183 33.189 31.823 0.305 0.000 0.991 7 V HN 0.984 nan 8.190 nan 0.000 0.437 8 E N 5.331 125.587 120.200 0.094 0.000 2.204 8 E HA 0.642 4.881 4.350 -0.186 0.000 0.276 8 E C -1.353 175.185 176.600 -0.103 0.000 0.974 8 E CA -0.970 55.445 56.400 0.026 0.000 0.815 8 E CB 1.962 31.693 29.700 0.052 0.000 1.119 8 E HN 0.350 nan 8.360 nan 0.000 0.393 9 L N 3.095 124.208 121.223 -0.184 0.000 2.360 9 L HA 0.214 4.442 4.340 -0.186 0.000 0.265 9 L C -0.647 176.165 176.870 -0.098 0.000 1.066 9 L CA -0.257 54.333 54.840 -0.417 0.000 0.929 9 L CB 0.743 42.410 42.059 -0.654 0.000 1.306 9 L HN 0.607 nan 8.230 nan 0.000 0.434 10 D N 0.892 121.223 120.400 -0.115 0.000 2.365 10 D HA 0.094 4.622 4.640 -0.186 0.000 0.237 10 D C 1.273 177.619 176.300 0.077 0.000 1.190 10 D CA 0.067 53.998 54.000 -0.115 0.000 0.867 10 D CB 1.270 41.755 40.800 -0.525 0.000 1.050 10 D HN 0.580 nan 8.370 nan 0.000 0.491 11 T N 1.155 115.844 114.554 0.225 0.000 3.088 11 T HA -0.011 4.227 4.350 -0.186 0.000 0.259 11 T C 0.599 175.423 174.700 0.207 0.000 1.122 11 T CA 0.228 62.465 62.100 0.229 0.000 1.095 11 T CB -0.124 68.877 68.868 0.222 0.000 0.930 11 T HN 0.347 nan 8.240 nan 0.000 0.508 12 Y N 2.426 122.786 120.300 0.101 0.000 2.350 12 Y HA 0.528 4.966 4.550 -0.187 0.000 0.338 12 Y C -3.088 172.875 175.900 0.105 0.000 0.961 12 Y CA -3.154 54.997 58.100 0.085 0.000 1.100 12 Y CB 2.092 40.594 38.460 0.071 0.000 1.179 12 Y HN -0.074 nan 8.280 nan 0.000 0.454 13 P HA 0.222 nan 4.420 nan 0.000 0.279 13 P C -1.440 175.694 177.300 -0.276 0.000 1.318 13 P CA -0.003 62.898 63.100 -0.333 0.000 0.819 13 P CB 0.238 31.734 31.700 -0.339 0.000 0.927 14 N N 1.237 119.962 118.700 0.042 0.000 3.105 14 N HA 0.066 4.694 4.740 -0.186 0.000 0.256 14 N C 1.244 176.764 175.510 0.016 0.000 1.174 14 N CA -0.248 52.882 53.050 0.132 0.000 1.030 14 N CB 0.167 38.774 38.487 0.201 0.000 1.305 14 N HN 0.326 nan 8.380 nan 0.000 0.509 15 T N -2.329 112.199 114.554 -0.043 0.000 2.849 15 T HA -0.244 3.994 4.350 -0.186 0.000 0.270 15 T C 1.366 176.038 174.700 -0.046 0.000 1.066 15 T CA 1.278 63.333 62.100 -0.075 0.000 1.130 15 T CB -0.121 68.693 68.868 -0.090 0.000 0.864 15 T HN 0.461 nan 8.240 nan 0.000 0.481 16 D N 2.420 122.812 120.400 -0.013 0.000 2.312 16 D HA -0.083 4.445 4.640 -0.186 0.000 0.211 16 D C 1.744 178.033 176.300 -0.017 0.000 0.964 16 D CA 0.694 54.687 54.000 -0.011 0.000 0.877 16 D CB -0.400 40.403 40.800 0.005 0.000 0.924 16 D HN 0.765 nan 8.370 nan 0.000 0.515 17 I N -4.600 115.961 120.570 -0.014 0.000 3.889 17 I HA 0.582 4.640 4.170 -0.186 0.000 0.332 17 I C 1.141 177.230 176.117 -0.048 0.000 1.493 17 I CA -0.119 61.165 61.300 -0.026 0.000 1.158 17 I CB 0.704 38.696 38.000 -0.014 0.000 1.117 17 I HN 0.060 nan 8.210 nan 0.000 0.411 18 G N 0.573 109.337 108.800 -0.061 0.000 2.218 18 G HA2 -0.224 3.625 3.960 -0.186 0.000 0.216 18 G HA3 -0.224 3.625 3.960 -0.186 0.000 0.216 18 G C -0.191 174.626 174.900 -0.139 0.000 0.994 18 G CA -0.079 44.968 45.100 -0.090 0.000 0.637 18 G HN 0.455 nan 8.290 nan 0.000 0.505 19 D N 2.689 123.006 120.400 -0.138 0.000 2.400 19 D HA 0.408 4.937 4.640 -0.186 0.000 0.238 19 D C -1.437 174.629 176.300 -0.390 0.000 1.157 19 D CA -0.547 53.288 54.000 -0.274 0.000 0.889 19 D CB 0.978 41.705 40.800 -0.122 0.000 1.199 19 D HN 0.253 nan 8.370 nan 0.000 0.436 20 P HA 0.053 nan 4.420 nan 0.000 0.274 20 P C -0.036 176.847 177.300 -0.695 0.000 1.256 20 P CA -0.352 62.306 63.100 -0.737 0.000 0.795 20 P CB 0.444 31.447 31.700 -1.161 0.000 1.038 21 S N -0.853 114.486 115.700 -0.602 0.000 2.859 21 S HA 0.171 4.529 4.470 -0.186 0.000 0.245 21 S C 0.029 174.503 174.600 -0.211 0.000 1.008 21 S CA -0.230 57.779 58.200 -0.319 0.000 1.089 21 S CB -1.522 61.595 63.200 -0.138 0.000 0.798 21 S HN 0.482 nan 8.310 nan 0.000 0.477 22 Y N -3.701 116.592 120.300 -0.011 0.000 2.655 22 Y HA 0.784 5.222 4.550 -0.187 0.000 0.336 22 Y C -3.562 172.460 175.900 0.204 0.000 1.154 22 Y CA -3.640 54.489 58.100 0.048 0.000 1.055 22 Y CB -0.242 38.245 38.460 0.046 0.000 1.295 22 Y HN -0.184 nan 8.280 nan 0.000 0.465 23 P HA 0.181 nan 4.420 nan 0.000 0.268 23 P C -0.842 176.834 177.300 0.627 0.000 1.205 23 P CA 0.751 64.070 63.100 0.365 0.000 0.771 23 P CB 0.284 32.051 31.700 0.112 0.000 0.858 24 H N 1.224 120.586 119.070 0.487 0.000 2.990 24 H HA 0.580 5.025 4.556 -0.186 0.000 0.336 24 H C -0.841 174.676 175.328 0.315 0.000 1.306 24 H CA -1.128 55.193 56.048 0.455 0.000 1.118 24 H CB 0.692 30.637 29.762 0.305 0.000 1.856 24 H HN 0.296 nan 8.280 nan 0.000 0.538 25 I N -0.919 119.777 120.570 0.210 0.000 2.603 25 I HA 0.893 4.951 4.170 -0.186 0.000 0.300 25 I C -0.236 175.953 176.117 0.120 0.000 1.017 25 I CA -0.901 60.386 61.300 -0.021 0.000 1.098 25 I CB 2.249 40.145 38.000 -0.173 0.000 1.279 25 I HN 0.793 nan 8.210 nan 0.000 0.437 26 G N 4.776 113.625 108.800 0.082 0.000 2.692 26 G HA2 0.667 4.515 3.960 -0.186 0.000 0.291 26 G HA3 0.667 4.515 3.960 -0.186 0.000 0.291 26 G C -1.533 173.417 174.900 0.082 0.000 1.423 26 G CA -0.825 44.342 45.100 0.112 0.000 0.843 26 G HN 0.635 nan 8.290 nan 0.000 0.486 27 I N 1.435 122.033 120.570 0.046 0.000 2.330 27 I HA 0.276 4.334 4.170 -0.186 0.000 0.289 27 I C -1.068 175.046 176.117 -0.005 0.000 1.001 27 I CA -0.708 60.624 61.300 0.053 0.000 1.193 27 I CB 1.804 39.832 38.000 0.046 0.000 1.345 27 I HN 0.189 nan 8.210 nan 0.000 0.461 28 D N 7.901 128.350 120.400 0.082 0.000 2.344 28 D HA 0.418 4.946 4.640 -0.186 0.000 0.239 28 D C -0.365 176.018 176.300 0.139 0.000 1.064 28 D CA -0.176 53.875 54.000 0.084 0.000 0.829 28 D CB 2.166 43.090 40.800 0.207 0.000 1.129 28 D HN 0.162 nan 8.370 nan 0.000 0.506 29 I N 2.560 123.173 120.570 0.073 0.000 2.405 29 I HA 0.148 4.207 4.170 -0.186 0.000 0.280 29 I C 0.912 177.098 176.117 0.114 0.000 1.027 29 I CA -0.478 60.897 61.300 0.125 0.000 1.161 29 I CB 0.751 38.827 38.000 0.126 0.000 1.300 29 I HN 0.415 nan 8.210 nan 0.000 0.463 30 K N 1.742 122.268 120.400 0.209 0.000 3.349 30 K HA -0.203 4.005 4.320 -0.186 0.000 0.310 30 K C 0.270 176.921 176.600 0.085 0.000 1.267 30 K CA 1.085 57.501 56.287 0.216 0.000 0.920 30 K CB -0.900 31.675 32.500 0.126 0.000 1.240 30 K HN 0.699 nan 8.250 nan 0.000 0.453 31 S N -0.842 114.742 115.700 -0.194 0.000 2.537 31 S HA 0.314 4.672 4.470 -0.186 0.000 0.271 31 S C 0.172 174.090 174.600 -1.137 0.000 1.148 31 S CA -0.270 57.539 58.200 -0.651 0.000 0.868 31 S CB 2.349 65.371 63.200 -0.297 0.000 1.115 31 S HN 0.055 nan 8.310 nan 0.000 0.461 32 V N 3.472 122.534 119.914 -1.421 0.000 3.141 32 V HA 0.230 4.238 4.120 -0.186 0.000 0.265 32 V C 0.929 176.820 176.094 -0.340 0.000 1.126 32 V CA 1.179 62.950 62.300 -0.880 0.000 1.141 32 V CB -0.671 30.863 31.823 -0.482 0.000 0.743 32 V HN 0.718 nan 8.190 nan 0.000 0.492 33 R N 1.539 121.859 120.500 -0.300 0.000 2.308 33 R HA 0.266 4.495 4.340 -0.186 0.000 0.325 33 R C 0.463 176.677 176.300 -0.144 0.000 1.161 33 R CA -0.071 55.929 56.100 -0.166 0.000 1.022 33 R CB 0.394 30.610 30.300 -0.140 0.000 1.091 33 R HN 0.367 nan 8.270 nan 0.000 0.497 34 S N 2.867 118.509 115.700 -0.097 0.000 2.573 34 S HA -0.048 4.310 4.470 -0.186 0.000 0.297 34 S C 1.179 175.691 174.600 -0.146 0.000 1.280 34 S CA -0.080 58.067 58.200 -0.089 0.000 1.061 34 S CB 0.615 63.810 63.200 -0.008 0.000 0.812 34 S HN 0.447 nan 8.310 nan 0.000 0.500 35 K N 1.372 121.619 120.400 -0.255 0.000 2.288 35 K HA 0.117 4.325 4.320 -0.186 0.000 0.201 35 K C 0.484 176.877 176.600 -0.345 0.000 1.048 35 K CA 0.867 56.918 56.287 -0.394 0.000 0.956 35 K CB -0.086 31.887 32.500 -0.879 0.000 0.746 35 K HN 0.550 nan 8.250 nan 0.000 0.461 36 K N -0.027 120.226 120.400 -0.245 0.000 2.572 36 K HA 0.169 4.377 4.320 -0.186 0.000 0.263 36 K C -1.430 175.169 176.600 -0.001 0.000 0.932 36 K CA -0.312 55.923 56.287 -0.087 0.000 0.838 36 K CB 1.619 34.093 32.500 -0.044 0.000 1.366 36 K HN 0.023 nan 8.250 nan 0.000 0.425 37 T N -0.411 114.176 114.554 0.055 0.000 2.865 37 T HA 0.926 5.165 4.350 -0.186 0.000 0.294 37 T C -1.200 173.597 174.700 0.163 0.000 1.119 37 T CA -0.798 61.379 62.100 0.128 0.000 1.007 37 T CB 1.805 70.737 68.868 0.108 0.000 1.225 37 T HN 0.679 nan 8.240 nan 0.000 0.515 38 A N 1.019 123.978 122.820 0.232 0.000 2.486 38 A HA 0.749 4.957 4.320 -0.186 0.000 0.300 38 A C -0.468 177.318 177.584 0.337 0.000 1.048 38 A CA -1.030 51.143 52.037 0.226 0.000 0.696 38 A CB 1.553 20.646 19.000 0.156 0.000 1.278 38 A HN 1.080 nan 8.150 nan 0.000 0.405 39 K N 0.731 121.287 120.400 0.259 0.000 2.436 39 K HA 0.213 4.421 4.320 -0.186 0.000 0.275 39 K C -1.072 175.717 176.600 0.315 0.000 0.999 39 K CA 0.257 56.662 56.287 0.196 0.000 0.980 39 K CB 0.423 32.743 32.500 -0.300 0.000 0.919 39 K HN 0.654 nan 8.250 nan 0.000 0.484 40 W N 5.140 126.538 121.300 0.163 0.000 2.619 40 W HA 0.325 4.875 4.660 -0.184 0.000 0.327 40 W C -1.204 175.399 176.519 0.141 0.000 1.027 40 W CA -1.066 56.369 57.345 0.150 0.000 1.233 40 W CB 0.931 30.488 29.460 0.163 0.000 1.370 40 W HN 0.504 nan 8.180 nan 0.000 0.453 41 N N 7.183 125.893 118.700 0.017 0.000 3.124 41 N HA 0.034 4.662 4.740 -0.186 0.000 0.284 41 N C 0.397 175.652 175.510 -0.425 0.000 1.209 41 N CA -0.085 52.861 53.050 -0.173 0.000 1.149 41 N CB 0.329 38.796 38.487 -0.034 0.000 1.434 41 N HN 0.443 nan 8.380 nan 0.000 0.529 42 M N 1.203 120.278 119.600 -0.875 0.000 2.252 42 M HA -0.047 4.322 4.480 -0.186 0.000 0.329 42 M C -0.316 175.680 176.300 -0.506 0.000 1.101 42 M CA 0.810 55.533 55.300 -0.962 0.000 1.117 42 M CB 0.378 32.272 32.600 -1.178 0.000 1.563 42 M HN 0.281 nan 8.290 nan 0.000 0.445 43 Q N 3.835 123.341 119.800 -0.491 0.000 2.339 43 Q HA 0.262 4.490 4.340 -0.186 0.000 0.268 43 Q C -0.693 175.169 176.000 -0.229 0.000 1.027 43 Q CA -0.630 54.891 55.803 -0.471 0.000 0.759 43 Q CB 1.069 29.309 28.738 -0.831 0.000 1.244 43 Q HN 0.610 nan 8.270 nan 0.000 0.464 44 N N 1.080 119.690 118.700 -0.151 0.000 2.411 44 N HA -0.029 4.600 4.740 -0.186 0.000 0.261 44 N C 0.929 176.413 175.510 -0.043 0.000 1.248 44 N CA 1.907 54.921 53.050 -0.060 0.000 0.885 44 N CB 0.650 39.102 38.487 -0.058 0.000 1.062 44 N HN 0.951 nan 8.380 nan 0.000 0.471 45 G N 2.421 111.231 108.800 0.016 0.000 2.179 45 G HA2 -0.229 3.619 3.960 -0.186 0.000 0.260 45 G HA3 -0.229 3.619 3.960 -0.186 0.000 0.260 45 G C -0.067 174.843 174.900 0.016 0.000 0.977 45 G CA 0.213 45.325 45.100 0.020 0.000 0.641 45 G HN 0.574 nan 8.290 nan 0.000 0.533 46 K N 0.388 120.789 120.400 0.002 0.000 2.156 46 K HA 0.609 4.817 4.320 -0.186 0.000 0.254 46 K C 0.304 176.975 176.600 0.117 0.000 0.950 46 K CA -0.779 55.519 56.287 0.018 0.000 0.849 46 K CB 2.343 34.785 32.500 -0.097 0.000 1.100 46 K HN 0.063 nan 8.250 nan 0.000 0.434 47 V N 2.385 122.341 119.914 0.069 0.000 2.470 47 V HA 0.184 4.192 4.120 -0.186 0.000 0.276 47 V C 0.969 176.965 176.094 -0.163 0.000 1.040 47 V CA -0.057 62.215 62.300 -0.048 0.000 1.008 47 V CB 0.654 32.456 31.823 -0.034 0.000 0.990 47 V HN 0.866 nan 8.190 nan 0.000 0.477 48 G N 3.769 112.105 108.800 -0.774 0.000 2.521 48 G HA2 0.683 4.532 3.960 -0.186 0.000 0.323 48 G HA3 0.683 4.532 3.960 -0.186 0.000 0.323 48 G C -0.601 173.693 174.900 -1.010 0.000 1.211 48 G CA -0.440 43.928 45.100 -1.221 0.000 0.979 48 G HN 0.587 nan 8.290 nan 0.000 0.490 49 T N -0.256 113.961 114.554 -0.561 0.000 2.921 49 T HA 0.651 4.890 4.350 -0.186 0.000 0.297 49 T C -0.406 174.090 174.700 -0.340 0.000 1.013 49 T CA -0.130 61.760 62.100 -0.351 0.000 0.990 49 T CB 1.693 70.381 68.868 -0.300 0.000 1.023 49 T HN 0.941 nan 8.240 nan 0.000 0.447 50 A N 2.917 125.390 122.820 -0.578 0.000 2.342 50 A HA 0.762 4.970 4.320 -0.186 0.000 0.323 50 A C -0.951 176.225 177.584 -0.680 0.000 1.125 50 A CA -0.734 50.906 52.037 -0.661 0.000 0.785 50 A CB 0.824 19.190 19.000 -1.056 0.000 1.221 50 A HN 0.880 nan 8.150 nan 0.000 0.463 51 H N 1.666 120.620 119.070 -0.193 0.000 2.529 51 H HA 0.541 4.984 4.556 -0.189 0.000 0.348 51 H C -1.312 173.972 175.328 -0.072 0.000 1.079 51 H CA -0.248 55.737 56.048 -0.103 0.000 1.198 51 H CB 1.670 31.390 29.762 -0.070 0.000 1.521 51 H HN 0.522 nan 8.280 nan 0.000 0.514 52 I N 4.842 125.451 120.570 0.066 0.000 2.465 52 I HA 0.325 4.383 4.170 -0.186 0.000 0.291 52 I C 0.102 176.263 176.117 0.074 0.000 1.014 52 I CA -0.523 60.821 61.300 0.073 0.000 1.093 52 I CB 1.803 39.832 38.000 0.049 0.000 1.267 52 I HN 0.426 nan 8.210 nan 0.000 0.431 53 I N 3.073 123.648 120.570 0.009 0.000 2.865 53 I HA 0.689 4.747 4.170 -0.186 0.000 0.302 53 I C -1.811 174.174 176.117 -0.219 0.000 1.140 53 I CA -1.000 60.225 61.300 -0.125 0.000 1.021 53 I CB 2.490 40.431 38.000 -0.098 0.000 1.233 53 I HN 0.611 nan 8.210 nan 0.000 0.427 54 Y N 4.014 123.933 120.300 -0.635 0.000 2.521 54 Y HA 0.564 5.000 4.550 -0.190 0.000 0.332 54 Y C -1.867 173.786 175.900 -0.412 0.000 1.121 54 Y CA -0.611 57.136 58.100 -0.588 0.000 1.037 54 Y CB 1.931 39.799 38.460 -0.987 0.000 1.330 54 Y HN 0.947 nan 8.280 nan 0.000 0.452 55 N N 0.425 118.525 118.700 -1.000 0.000 2.277 55 N HA 0.315 4.943 4.740 -0.186 0.000 0.286 55 N C -0.575 174.431 175.510 -0.840 0.000 1.140 55 N CA -0.250 52.427 53.050 -0.622 0.000 0.799 55 N CB 1.857 40.145 38.487 -0.332 0.000 1.596 55 N HN 0.440 nan 8.380 nan 0.000 0.473 56 S N -0.129 115.358 115.700 -0.354 0.000 2.555 56 S HA -0.034 4.324 4.470 -0.186 0.000 0.230 56 S C 1.164 175.667 174.600 -0.162 0.000 0.978 56 S CA 0.535 58.632 58.200 -0.172 0.000 0.934 56 S CB -0.472 62.751 63.200 0.038 0.000 0.766 56 S HN 0.377 nan 8.310 nan 0.000 0.533 57 V N 2.543 122.345 119.914 -0.185 0.000 2.273 57 V HA -0.076 3.932 4.120 -0.186 0.000 0.242 57 V C 2.276 178.278 176.094 -0.154 0.000 1.035 57 V CA 1.818 64.037 62.300 -0.135 0.000 1.013 57 V CB -0.609 31.143 31.823 -0.117 0.000 0.652 57 V HN 0.449 nan 8.190 nan 0.000 0.452 58 D N -0.308 119.970 120.400 -0.204 0.000 2.234 58 D HA -0.049 4.479 4.640 -0.186 0.000 0.205 58 D C 0.913 177.088 176.300 -0.208 0.000 0.962 58 D CA 0.351 54.239 54.000 -0.187 0.000 0.855 58 D CB -0.139 40.547 40.800 -0.190 0.000 0.951 58 D HN 0.368 nan 8.370 nan 0.000 0.500 59 K N 0.148 120.353 120.400 -0.325 0.000 3.150 59 K HA -0.215 3.993 4.320 -0.186 0.000 0.267 59 K C -0.004 176.515 176.600 -0.136 0.000 1.028 59 K CA 0.290 56.434 56.287 -0.240 0.000 0.753 59 K CB -1.090 31.370 32.500 -0.068 0.000 1.288 59 K HN 0.109 nan 8.250 nan 0.000 0.473 60 R N 1.260 121.600 120.500 -0.266 0.000 2.476 60 R HA 0.396 4.625 4.340 -0.186 0.000 0.305 60 R C -1.381 174.954 176.300 0.059 0.000 0.965 60 R CA -0.938 55.120 56.100 -0.070 0.000 0.867 60 R CB 0.893 31.131 30.300 -0.104 0.000 1.176 60 R HN 0.117 nan 8.270 nan 0.000 0.447 61 L N 3.225 124.606 121.223 0.264 0.000 2.264 61 L HA 0.505 4.734 4.340 -0.186 0.000 0.289 61 L C -1.209 175.777 176.870 0.193 0.000 1.044 61 L CA 0.429 55.461 54.840 0.321 0.000 0.807 61 L CB 1.677 43.958 42.059 0.369 0.000 1.192 61 L HN 0.586 nan 8.230 nan 0.000 0.425 62 S N 3.257 119.031 115.700 0.123 0.000 2.599 62 S HA 0.993 5.352 4.470 -0.186 0.000 0.294 62 S C -0.992 173.661 174.600 0.087 0.000 1.094 62 S CA -0.357 57.898 58.200 0.092 0.000 0.931 62 S CB 1.901 65.125 63.200 0.039 0.000 1.093 62 S HN 0.952 nan 8.310 nan 0.000 0.488 63 A N 1.098 123.961 122.820 0.071 0.000 2.574 63 A HA 0.810 5.018 4.320 -0.186 0.000 0.297 63 A C -1.636 175.958 177.584 0.017 0.000 1.062 63 A CA -0.639 51.426 52.037 0.047 0.000 0.686 63 A CB 1.267 20.297 19.000 0.050 0.000 1.285 63 A HN 0.645 nan 8.150 nan 0.000 0.403 64 V N 1.033 120.949 119.914 0.002 0.000 2.709 64 V HA 0.680 4.688 4.120 -0.186 0.000 0.308 64 V C -0.631 175.419 176.094 -0.074 0.000 1.062 64 V CA -0.651 61.647 62.300 -0.003 0.000 0.901 64 V CB 1.661 33.517 31.823 0.055 0.000 1.003 64 V HN 0.785 nan 8.190 nan 0.000 0.425 65 V N 3.213 123.064 119.914 -0.105 0.000 2.656 65 V HA 0.883 4.891 4.120 -0.186 0.000 0.307 65 V C -0.095 175.963 176.094 -0.060 0.000 1.051 65 V CA -0.252 61.943 62.300 -0.175 0.000 0.893 65 V CB 2.047 33.634 31.823 -0.393 0.000 0.999 65 V HN 1.109 nan 8.190 nan 0.000 0.426 66 S N 3.467 119.093 115.700 -0.123 0.000 2.607 66 S HA 0.855 5.213 4.470 -0.186 0.000 0.273 66 S C -1.712 172.739 174.600 -0.249 0.000 1.148 66 S CA -0.765 57.398 58.200 -0.062 0.000 0.833 66 S CB 1.946 65.159 63.200 0.022 0.000 1.130 66 S HN 0.429 nan 8.310 nan 0.000 0.470 67 Y N -0.011 120.339 120.300 0.082 0.000 2.499 67 Y HA 0.623 5.062 4.550 -0.184 0.000 0.347 67 Y C -2.596 173.318 175.900 0.023 0.000 0.987 67 Y CA -2.117 56.002 58.100 0.032 0.000 1.044 67 Y CB 1.509 39.997 38.460 0.048 0.000 1.245 67 Y HN 0.501 nan 8.280 nan 0.000 0.461 68 P HA 0.049 nan 4.420 nan 0.000 0.267 68 P C -0.936 176.422 177.300 0.096 0.000 1.200 68 P CA 0.176 63.336 63.100 0.101 0.000 0.772 68 P CB 0.233 31.976 31.700 0.072 0.000 0.855 69 N N 0.104 118.845 118.700 0.070 0.000 2.650 69 N HA -0.004 4.625 4.740 -0.186 0.000 0.272 69 N C -0.518 175.031 175.510 0.065 0.000 1.058 69 N CA 1.305 54.388 53.050 0.054 0.000 0.765 69 N CB -1.248 37.260 38.487 0.035 0.000 0.902 69 N HN 0.634 nan 8.380 nan 0.000 0.551 70 A N -0.322 122.551 122.820 0.089 0.000 2.522 70 A HA 0.538 4.746 4.320 -0.186 0.000 0.291 70 A C -1.631 176.028 177.584 0.124 0.000 1.039 70 A CA -0.909 51.191 52.037 0.104 0.000 0.643 70 A CB 1.074 20.160 19.000 0.144 0.000 1.310 70 A HN 0.106 nan 8.150 nan 0.000 0.436 71 D N 1.188 121.664 120.400 0.128 0.000 2.283 71 D HA 0.535 5.063 4.640 -0.186 0.000 0.248 71 D C 0.432 176.837 176.300 0.175 0.000 1.072 71 D CA 0.593 54.667 54.000 0.124 0.000 0.929 71 D CB 1.692 42.549 40.800 0.094 0.000 1.182 71 D HN 0.706 nan 8.370 nan 0.000 0.433 72 S N -0.283 115.499 115.700 0.136 0.000 2.608 72 S HA 0.747 5.105 4.470 -0.186 0.000 0.291 72 S C -0.479 174.202 174.600 0.136 0.000 1.146 72 S CA -0.856 57.426 58.200 0.137 0.000 1.043 72 S CB 1.848 65.100 63.200 0.087 0.000 1.037 72 S HN 0.453 nan 8.310 nan 0.000 0.520 73 A N 1.867 124.772 122.820 0.143 0.000 2.330 73 A HA 0.817 5.026 4.320 -0.186 0.000 0.327 73 A C 0.262 177.881 177.584 0.059 0.000 1.155 73 A CA -0.550 51.564 52.037 0.128 0.000 0.803 73 A CB 0.983 20.104 19.000 0.202 0.000 1.208 73 A HN 1.378 nan 8.150 nan 0.000 0.477 74 T N -1.397 113.194 114.554 0.061 0.000 2.906 74 T HA 0.720 4.958 4.350 -0.186 0.000 0.295 74 T C -1.056 173.680 174.700 0.060 0.000 1.061 74 T CA -0.671 61.456 62.100 0.045 0.000 1.000 74 T CB 1.385 70.278 68.868 0.041 0.000 1.103 74 T HN 1.821 nan 8.240 nan 0.000 0.486 75 V N 1.125 121.077 119.914 0.063 0.000 2.969 75 V HA 0.789 4.797 4.120 -0.186 0.000 0.304 75 V C -1.398 174.758 176.094 0.102 0.000 1.192 75 V CA -0.289 62.063 62.300 0.086 0.000 0.962 75 V CB 2.296 34.172 31.823 0.090 0.000 1.045 75 V HN 1.309 nan 8.190 nan 0.000 0.428 76 S N 4.850 120.626 115.700 0.128 0.000 2.595 76 S HA 0.864 5.222 4.470 -0.186 0.000 0.281 76 S C -1.856 172.895 174.600 0.251 0.000 1.117 76 S CA -0.538 57.753 58.200 0.152 0.000 0.873 76 S CB 1.990 65.246 63.200 0.093 0.000 1.108 76 S HN 0.995 nan 8.310 nan 0.000 0.477 77 Y N 0.776 121.120 120.300 0.073 0.000 2.480 77 Y HA 0.343 4.781 4.550 -0.187 0.000 0.329 77 Y C -1.868 174.082 175.900 0.084 0.000 1.127 77 Y CA -0.960 57.185 58.100 0.075 0.000 1.037 77 Y CB 1.185 39.699 38.460 0.089 0.000 1.320 77 Y HN 0.688 nan 8.280 nan 0.000 0.446 78 D N 4.169 124.275 120.400 -0.491 0.000 2.325 78 D HA 0.482 5.010 4.640 -0.186 0.000 0.251 78 D C -1.259 174.798 176.300 -0.405 0.000 1.196 78 D CA 0.436 54.233 54.000 -0.339 0.000 0.866 78 D CB 1.445 42.068 40.800 -0.295 0.000 1.101 78 D HN 0.332 nan 8.370 nan 0.000 0.476 79 V N 2.921 122.796 119.914 -0.064 0.000 2.817 79 V HA 0.182 4.190 4.120 -0.186 0.000 0.303 79 V C -1.692 174.495 176.094 0.154 0.000 1.151 79 V CA -0.850 61.478 62.300 0.045 0.000 0.929 79 V CB 2.294 34.233 31.823 0.195 0.000 1.030 79 V HN 0.437 nan 8.190 nan 0.000 0.427 80 D N 5.533 125.976 120.400 0.072 0.000 2.441 80 D HA 0.293 4.821 4.640 -0.186 0.000 0.221 80 D C 1.213 177.518 176.300 0.009 0.000 1.156 80 D CA -0.066 53.969 54.000 0.058 0.000 0.896 80 D CB 1.219 42.004 40.800 -0.025 0.000 1.028 80 D HN 0.605 nan 8.370 nan 0.000 0.509 81 L N 2.323 123.563 121.223 0.028 0.000 2.265 81 L HA -0.154 4.074 4.340 -0.186 0.000 0.215 81 L C 1.355 178.089 176.870 -0.227 0.000 1.117 81 L CA 0.688 55.485 54.840 -0.071 0.000 0.782 81 L CB -0.090 41.882 42.059 -0.145 0.000 0.914 81 L HN 0.256 nan 8.230 nan 0.000 0.441 82 D N -0.004 120.091 120.400 -0.509 0.000 2.263 82 D HA -0.151 4.377 4.640 -0.186 0.000 0.208 82 D C 1.749 177.606 176.300 -0.739 0.000 0.971 82 D CA 0.910 54.139 54.000 -1.285 0.000 0.867 82 D CB -0.210 39.932 40.800 -1.096 0.000 0.929 82 D HN 0.334 nan 8.370 nan 0.000 0.492 83 N N -0.426 118.080 118.700 -0.323 0.000 2.392 83 N HA 0.003 4.631 4.740 -0.186 0.000 0.177 83 N C 1.542 177.034 175.510 -0.029 0.000 1.066 83 N CA 0.187 53.150 53.050 -0.144 0.000 0.895 83 N CB 0.925 39.359 38.487 -0.088 0.000 0.988 83 N HN 0.129 nan 8.380 nan 0.000 0.457 84 V N 0.468 120.381 119.914 -0.000 0.000 2.788 84 V HA 0.215 4.223 4.120 -0.186 0.000 0.241 84 V C 0.984 177.159 176.094 0.135 0.000 1.083 84 V CA 0.519 62.864 62.300 0.074 0.000 1.103 84 V CB 0.376 32.249 31.823 0.084 0.000 0.800 84 V HN 0.015 nan 8.190 nan 0.000 0.476 85 L N 0.866 122.206 121.223 0.194 0.000 2.344 85 L HA 0.460 4.688 4.340 -0.186 0.000 0.272 85 L C -2.391 174.763 176.870 0.473 0.000 1.035 85 L CA -1.851 53.161 54.840 0.286 0.000 0.807 85 L CB 1.248 43.474 42.059 0.278 0.000 1.237 85 L HN 0.063 nan 8.230 nan 0.000 0.442 86 P HA 0.020 nan 4.420 nan 0.000 0.273 86 P C -0.087 177.287 177.300 0.123 0.000 1.250 86 P CA -0.429 62.831 63.100 0.266 0.000 0.793 86 P CB 0.384 32.178 31.700 0.158 0.000 1.011 87 E N -0.833 119.184 120.200 -0.305 0.000 2.435 87 E HA -0.057 4.182 4.350 -0.186 0.000 0.195 87 E C -0.499 175.744 176.600 -0.596 0.000 1.029 87 E CA 0.345 56.115 56.400 -1.051 0.000 0.865 87 E CB -0.100 28.637 29.700 -1.604 0.000 0.833 87 E HN 0.370 nan 8.360 nan 0.000 0.510 88 W N 1.365 122.548 121.300 -0.195 0.000 2.532 88 W HA 0.437 4.984 4.660 -0.188 0.000 0.321 88 W C -0.425 176.059 176.519 -0.058 0.000 1.037 88 W CA -0.797 56.477 57.345 -0.119 0.000 1.220 88 W CB 1.881 31.245 29.460 -0.161 0.000 1.361 88 W HN -0.094 nan 8.180 nan 0.000 0.468 89 V N 0.395 120.422 119.914 0.187 0.000 3.156 89 V HA 0.692 4.701 4.120 -0.186 0.000 0.310 89 V C -0.710 175.421 176.094 0.062 0.000 1.234 89 V CA -1.770 60.584 62.300 0.091 0.000 1.065 89 V CB 2.144 33.986 31.823 0.031 0.000 1.088 89 V HN 0.541 nan 8.190 nan 0.000 0.451 90 R N -0.062 120.423 120.500 -0.025 0.000 2.803 90 R HA 0.864 5.092 4.340 -0.186 0.000 0.276 90 R C -1.162 174.997 176.300 -0.235 0.000 0.978 90 R CA -0.568 55.489 56.100 -0.072 0.000 0.939 90 R CB 2.297 32.552 30.300 -0.075 0.000 1.179 90 R HN 0.989 nan 8.270 nan 0.000 0.472 91 V N -1.298 118.452 119.914 -0.275 0.000 2.815 91 V HA 1.016 5.024 4.120 -0.186 0.000 0.314 91 V C -0.029 175.815 176.094 -0.417 0.000 1.064 91 V CA -0.454 61.539 62.300 -0.512 0.000 0.952 91 V CB 1.713 33.209 31.823 -0.545 0.000 1.020 91 V HN 0.924 nan 8.190 nan 0.000 0.439 92 G N 1.673 109.930 108.800 -0.906 0.000 2.548 92 G HA2 0.643 4.491 3.960 -0.186 0.000 0.301 92 G HA3 0.643 4.491 3.960 -0.186 0.000 0.301 92 G C -2.016 172.393 174.900 -0.817 0.000 1.349 92 G CA -0.969 43.714 45.100 -0.695 0.000 0.792 92 G HN 0.871 nan 8.290 nan 0.000 0.481 93 L N 0.414 121.346 121.223 -0.485 0.000 2.381 93 L HA 0.780 5.009 4.340 -0.186 0.000 0.268 93 L C -0.133 176.720 176.870 -0.028 0.000 0.997 93 L CA -0.862 53.743 54.840 -0.392 0.000 0.818 93 L CB 2.290 43.854 42.059 -0.824 0.000 1.310 93 L HN 0.581 nan 8.230 nan 0.000 0.416 94 S N 1.427 117.103 115.700 -0.040 0.000 2.549 94 S HA 0.952 5.311 4.470 -0.186 0.000 0.280 94 S C -1.266 173.249 174.600 -0.141 0.000 1.109 94 S CA -0.205 57.921 58.200 -0.123 0.000 0.905 94 S CB 1.992 65.005 63.200 -0.311 0.000 1.081 94 S HN 0.790 nan 8.310 nan 0.000 0.477 95 A N 1.863 124.607 122.820 -0.127 0.000 2.609 95 A HA 0.931 5.139 4.320 -0.186 0.000 0.291 95 A C -0.702 176.841 177.584 -0.068 0.000 1.096 95 A CA -0.379 51.608 52.037 -0.083 0.000 0.684 95 A CB 1.366 20.327 19.000 -0.064 0.000 1.282 95 A HN 1.660 nan 8.150 nan 0.000 0.412 96 S N -0.745 114.935 115.700 -0.033 0.000 2.625 96 S HA 0.917 5.275 4.470 -0.186 0.000 0.271 96 S C -0.508 174.091 174.600 -0.001 0.000 1.161 96 S CA 0.054 58.236 58.200 -0.029 0.000 0.820 96 S CB 1.403 64.580 63.200 -0.039 0.000 1.137 96 S HN 2.205 nan 8.310 nan 0.000 0.470 97 T N -2.457 112.092 114.554 -0.009 0.000 2.883 97 T HA 0.897 5.135 4.350 -0.186 0.000 0.296 97 T C 0.333 175.018 174.700 -0.026 0.000 1.117 97 T CA -0.168 61.933 62.100 0.001 0.000 1.006 97 T CB 1.289 70.162 68.868 0.008 0.000 1.191 97 T HN 1.340 nan 8.240 nan 0.000 0.508 98 G N -0.016 108.758 108.800 -0.043 0.000 3.190 98 G HA2 0.393 4.241 3.960 -0.186 0.000 0.191 98 G HA3 0.393 4.241 3.960 -0.186 0.000 0.191 98 G C 0.588 175.409 174.900 -0.132 0.000 1.523 98 G CA -0.508 44.544 45.100 -0.080 0.000 0.842 98 G HN 0.674 nan 8.290 nan 0.000 0.782 99 L N -0.264 120.828 121.223 -0.219 0.000 2.109 99 L HA 0.236 4.464 4.340 -0.186 0.000 0.207 99 L C 0.617 177.171 176.870 -0.526 0.000 1.086 99 L CA 0.864 55.468 54.840 -0.395 0.000 0.760 99 L CB -0.185 41.542 42.059 -0.553 0.000 0.910 99 L HN 0.237 nan 8.230 nan 0.000 0.437 100 Y N -0.083 120.133 120.300 -0.140 0.000 2.568 100 Y HA 0.406 4.844 4.550 -0.187 0.000 0.327 100 Y C 0.256 176.131 175.900 -0.043 0.000 1.163 100 Y CA -0.920 57.132 58.100 -0.080 0.000 1.219 100 Y CB 1.048 39.449 38.460 -0.099 0.000 1.308 100 Y HN -0.095 nan 8.280 nan 0.000 0.503 101 K N -0.079 120.427 120.400 0.176 0.000 2.499 101 K HA 0.749 4.957 4.320 -0.186 0.000 0.277 101 K C -1.844 174.821 176.600 0.109 0.000 1.025 101 K CA -1.021 55.327 56.287 0.102 0.000 0.900 101 K CB 3.282 35.815 32.500 0.055 0.000 1.494 101 K HN 0.781 nan 8.250 nan 0.000 0.442 102 E N -0.293 119.959 120.200 0.086 0.000 2.392 102 E HA 0.153 4.391 4.350 -0.186 0.000 0.281 102 E C -1.345 175.303 176.600 0.079 0.000 1.088 102 E CA -1.003 55.452 56.400 0.092 0.000 0.850 102 E CB 1.180 30.950 29.700 0.116 0.000 1.267 102 E HN 0.722 nan 8.360 nan 0.000 0.438 103 T N -0.311 114.294 114.554 0.084 0.000 2.913 103 T HA 0.396 4.634 4.350 -0.186 0.000 0.297 103 T C -0.118 174.643 174.700 0.102 0.000 1.029 103 T CA -0.598 61.548 62.100 0.077 0.000 1.104 103 T CB 0.201 69.117 68.868 0.080 0.000 0.964 103 T HN 0.507 nan 8.240 nan 0.000 0.532 104 N N 0.969 119.716 118.700 0.077 0.000 2.813 104 N HA 0.271 4.899 4.740 -0.186 0.000 0.282 104 N C -1.102 174.451 175.510 0.071 0.000 1.748 104 N CA -0.535 52.568 53.050 0.088 0.000 0.860 104 N CB 1.053 39.562 38.487 0.037 0.000 1.204 104 N HN 0.595 nan 8.380 nan 0.000 0.490 105 T N 1.404 116.031 114.554 0.122 0.000 2.780 105 T HA 0.310 4.548 4.350 -0.186 0.000 0.294 105 T C 0.201 174.994 174.700 0.155 0.000 0.949 105 T CA -0.144 62.016 62.100 0.101 0.000 1.074 105 T CB 0.932 69.865 68.868 0.110 0.000 0.910 105 T HN 0.118 nan 8.240 nan 0.000 0.501 106 I N 4.560 125.172 120.570 0.070 0.000 2.339 106 I HA 0.231 4.289 4.170 -0.186 0.000 0.290 106 I C 0.505 176.765 176.117 0.239 0.000 0.994 106 I CA -0.609 60.779 61.300 0.147 0.000 1.191 106 I CB 1.420 39.386 38.000 -0.056 0.000 1.343 106 I HN 0.546 nan 8.210 nan 0.000 0.458 107 L N 4.513 125.947 121.223 0.352 0.000 2.298 107 L HA 0.095 4.323 4.340 -0.186 0.000 0.209 107 L C 0.880 178.053 176.870 0.505 0.000 1.084 107 L CA 0.794 55.859 54.840 0.375 0.000 0.816 107 L CB -0.198 42.005 42.059 0.239 0.000 0.967 107 L HN 0.801 nan 8.230 nan 0.000 0.460 108 S N -3.002 113.031 115.700 0.556 0.000 2.587 108 S HA 0.553 4.911 4.470 -0.186 0.000 0.269 108 S C -2.088 172.950 174.600 0.729 0.000 1.154 108 S CA -0.798 57.722 58.200 0.533 0.000 0.824 108 S CB 1.703 65.093 63.200 0.316 0.000 1.118 108 S HN 0.091 nan 8.310 nan 0.000 0.462 109 W N 2.001 123.589 121.300 0.480 0.000 3.624 109 W HA 0.680 5.237 4.660 -0.172 0.000 0.312 109 W C -1.506 175.272 176.519 0.431 0.000 1.203 109 W CA -0.100 57.565 57.345 0.534 0.000 1.225 109 W CB 1.423 31.296 29.460 0.687 0.000 1.321 109 W HN 1.386 nan 8.180 nan 0.000 0.506 110 S N 4.794 120.668 115.700 0.290 0.000 2.569 110 S HA 0.885 5.243 4.470 -0.186 0.000 0.280 110 S C -1.776 172.627 174.600 -0.329 0.000 1.111 110 S CA -0.611 57.477 58.200 -0.187 0.000 0.887 110 S CB 2.593 65.780 63.200 -0.023 0.000 1.095 110 S HN 0.725 nan 8.310 nan 0.000 0.476 111 F N 0.785 120.109 119.950 -1.043 0.000 2.596 111 F HA 0.701 5.124 4.527 -0.173 0.000 0.311 111 F C -1.230 174.222 175.800 -0.581 0.000 1.116 111 F CA 0.009 57.490 58.000 -0.865 0.000 0.957 111 F CB 2.228 40.348 39.000 -1.467 0.000 1.250 111 F HN 0.763 nan 8.300 nan 0.000 0.444 112 T N 3.558 117.525 114.554 -0.978 0.000 2.921 112 T HA 0.531 4.769 4.350 -0.186 0.000 0.297 112 T C -1.387 172.841 174.700 -0.787 0.000 1.013 112 T CA -0.723 61.013 62.100 -0.608 0.000 0.990 112 T CB 1.613 70.335 68.868 -0.244 0.000 1.023 112 T HN 0.562 nan 8.240 nan 0.000 0.447 113 S N 2.388 117.818 115.700 -0.451 0.000 2.521 113 S HA 0.722 5.081 4.470 -0.186 0.000 0.295 113 S C -1.332 173.249 174.600 -0.032 0.000 1.098 113 S CA -0.780 57.318 58.200 -0.169 0.000 0.999 113 S CB 0.684 63.916 63.200 0.054 0.000 1.034 113 S HN 0.596 nan 8.310 nan 0.000 0.483 114 K N 3.053 123.462 120.400 0.015 0.000 2.464 114 K HA 0.545 4.753 4.320 -0.186 0.000 0.253 114 K C -1.536 175.075 176.600 0.018 0.000 0.933 114 K CA -0.608 55.684 56.287 0.008 0.000 0.801 114 K CB 2.007 34.500 32.500 -0.013 0.000 1.271 114 K HN 0.468 nan 8.250 nan 0.000 0.430 115 L N 3.271 124.491 121.223 -0.004 0.000 2.388 115 L HA 0.375 4.603 4.340 -0.186 0.000 0.267 115 L C -0.807 176.056 176.870 -0.012 0.000 0.995 115 L CA -0.643 54.181 54.840 -0.027 0.000 0.864 115 L CB 1.349 43.344 42.059 -0.108 0.000 1.216 115 L HN 0.404 nan 8.230 nan 0.000 0.430 116 K N 2.220 122.620 120.400 -0.001 0.000 2.267 116 K HA 0.318 4.527 4.320 -0.186 0.000 0.282 116 K C -0.029 176.573 176.600 0.003 0.000 1.078 116 K CA -0.080 56.212 56.287 0.008 0.000 0.903 116 K CB 1.778 34.283 32.500 0.008 0.000 1.111 116 K HN 0.413 nan 8.250 nan 0.000 0.475 117 S N 2.047 117.751 115.700 0.007 0.000 2.730 117 S HA 0.194 4.552 4.470 -0.186 0.000 0.284 117 S C 0.367 174.970 174.600 0.006 0.000 1.153 117 S CA -0.848 57.356 58.200 0.007 0.000 0.995 117 S CB 0.639 63.845 63.200 0.010 0.000 1.058 117 S HN 0.535 nan 8.310 nan 0.000 0.552 118 N N 2.087 120.792 118.700 0.008 0.000 3.059 118 N HA 0.152 4.781 4.740 -0.186 0.000 0.321 118 N C -0.392 175.120 175.510 0.003 0.000 1.224 118 N CA 0.174 53.226 53.050 0.004 0.000 1.197 118 N CB -0.189 38.304 38.487 0.010 0.000 1.453 118 N HN 0.457 nan 8.380 nan 0.000 0.544 119 S N -1.614 114.085 115.700 -0.002 0.000 2.298 119 S HA -0.009 4.350 4.470 -0.186 0.000 0.249 119 S C -0.182 174.409 174.600 -0.015 0.000 0.952 119 S CA -0.350 57.849 58.200 -0.001 0.000 1.557 119 S CB 0.463 63.673 63.200 0.017 0.000 1.218 119 S HN 0.423 nan 8.310 nan 0.000 0.613 120 T N 2.943 117.483 114.554 -0.024 0.000 0.541 120 T HA -0.155 4.083 4.350 -0.186 0.000 0.774 120 T C -0.068 174.646 174.700 0.024 0.000 0.992 120 T CA 1.103 63.167 62.100 -0.060 0.000 4.077 120 T CB -0.607 68.148 68.868 -0.189 0.000 2.303 120 T HN 0.539 nan 8.240 nan 0.000 0.398 121 H N -1.141 117.927 119.070 -0.003 0.000 2.932 121 H HA -0.156 4.292 4.556 -0.180 0.000 0.290 121 H C 0.810 176.141 175.328 0.004 0.000 1.108 121 H CA 1.754 57.801 56.048 -0.002 0.000 1.172 121 H CB -0.972 28.789 29.762 -0.002 0.000 1.325 121 H HN 0.704 nan 8.280 nan 0.000 0.354 122 E N 0.162 120.432 120.200 0.117 0.000 3.105 122 E HA 0.213 4.452 4.350 -0.186 0.000 0.219 122 E C -0.427 176.208 176.600 0.057 0.000 1.064 122 E CA -0.092 56.351 56.400 0.072 0.000 1.342 122 E CB 0.536 30.268 29.700 0.052 0.000 1.295 122 E HN 0.212 nan 8.360 nan 0.000 0.438 123 T N 1.156 115.747 114.554 0.061 0.000 2.780 123 T HA 0.328 4.566 4.350 -0.186 0.000 0.294 123 T C -0.268 174.455 174.700 0.038 0.000 0.949 123 T CA -0.490 61.635 62.100 0.043 0.000 1.074 123 T CB 0.432 69.325 68.868 0.042 0.000 0.910 123 T HN 0.130 nan 8.240 nan 0.000 0.501 124 N N 1.765 120.485 118.700 0.032 0.000 2.430 124 N HA 0.725 5.353 4.740 -0.186 0.000 0.292 124 N C -0.814 174.722 175.510 0.042 0.000 1.051 124 N CA -0.447 52.633 53.050 0.050 0.000 0.917 124 N CB 1.626 40.152 38.487 0.065 0.000 1.164 124 N HN 0.782 nan 8.380 nan 0.000 0.484 125 A N 1.184 124.038 122.820 0.057 0.000 2.539 125 A HA 0.781 4.989 4.320 -0.186 0.000 0.296 125 A C -1.754 175.881 177.584 0.085 0.000 1.073 125 A CA -0.524 51.542 52.037 0.049 0.000 0.700 125 A CB 1.207 20.218 19.000 0.018 0.000 1.296 125 A HN 0.548 nan 8.150 nan 0.000 0.405 126 L N 1.196 122.470 121.223 0.085 0.000 2.436 126 L HA 0.821 5.049 4.340 -0.186 0.000 0.268 126 L C -1.205 175.709 176.870 0.073 0.000 0.974 126 L CA -0.084 54.832 54.840 0.127 0.000 0.826 126 L CB 2.105 44.293 42.059 0.216 0.000 1.291 126 L HN 0.991 nan 8.230 nan 0.000 0.406 127 H N 4.120 123.157 119.070 -0.054 0.000 2.856 127 H HA 0.723 5.245 4.556 -0.056 0.000 0.355 127 H C -1.863 173.362 175.328 -0.171 0.000 1.079 127 H CA -0.656 55.278 56.048 -0.191 0.000 1.240 127 H CB 1.386 31.043 29.762 -0.174 0.000 1.701 127 H HN 0.528 nan 8.280 nan 0.000 0.527 128 F N 3.049 122.357 119.950 -1.070 0.000 2.599 128 F HA 0.643 5.062 4.527 -0.179 0.000 0.311 128 F C -1.592 173.551 175.800 -1.095 0.000 1.076 128 F CA -1.390 55.962 58.000 -1.081 0.000 0.937 128 F CB 1.867 40.204 39.000 -1.106 0.000 1.282 128 F HN 0.630 nan 8.300 nan 0.000 0.460 129 M N 3.519 122.714 119.600 -0.676 0.000 2.238 129 M HA 0.594 4.962 4.480 -0.186 0.000 0.278 129 M C -2.634 173.394 176.300 -0.454 0.000 1.040 129 M CA -0.259 54.779 55.300 -0.436 0.000 0.969 129 M CB 1.658 34.130 32.600 -0.213 0.000 1.694 129 M HN 0.656 nan 8.290 nan 0.000 0.472 130 F N 4.037 123.973 119.950 -0.023 0.000 2.402 130 F HA 0.464 4.890 4.527 -0.168 0.000 0.355 130 F C 0.744 176.419 175.800 -0.209 0.000 1.123 130 F CA -0.535 57.341 58.000 -0.207 0.000 1.021 130 F CB 1.150 39.882 39.000 -0.447 0.000 1.160 130 F HN 0.635 nan 8.300 nan 0.000 0.451 131 N N 1.699 120.393 118.700 -0.010 0.000 2.220 131 N HA 0.082 4.710 4.740 -0.186 0.000 0.195 131 N C -0.357 175.151 175.510 -0.005 0.000 1.123 131 N CA 0.365 53.431 53.050 0.025 0.000 0.874 131 N CB 0.655 39.169 38.487 0.045 0.000 0.995 131 N HN 0.639 nan 8.380 nan 0.000 0.498 132 Q N -0.381 119.354 119.800 -0.109 0.000 2.320 132 Q HA 0.347 4.575 4.340 -0.186 0.000 0.272 132 Q C -1.655 174.241 176.000 -0.174 0.000 1.023 132 Q CA -0.479 55.299 55.803 -0.042 0.000 0.855 132 Q CB 1.934 30.695 28.738 0.037 0.000 1.367 132 Q HN -0.060 nan 8.270 nan 0.000 0.406 133 F N 0.537 120.559 119.950 0.119 0.000 2.443 133 F HA 0.476 4.895 4.527 -0.181 0.000 0.335 133 F C 0.462 176.293 175.800 0.052 0.000 1.104 133 F CA -0.457 57.580 58.000 0.062 0.000 1.013 133 F CB 1.890 40.892 39.000 0.002 0.000 1.136 133 F HN 0.308 nan 8.300 nan 0.000 0.470 134 S N 1.747 117.561 115.700 0.190 0.000 2.672 134 S HA 0.290 4.648 4.470 -0.186 0.000 0.276 134 S C 0.999 175.659 174.600 0.100 0.000 1.207 134 S CA -1.038 57.234 58.200 0.120 0.000 1.002 134 S CB 1.530 64.783 63.200 0.089 0.000 0.998 134 S HN 0.606 nan 8.310 nan 0.000 0.542 135 K N 0.385 120.826 120.400 0.068 0.000 2.147 135 K HA -0.077 4.131 4.320 -0.186 0.000 0.205 135 K C -0.025 176.595 176.600 0.035 0.000 1.049 135 K CA 1.263 57.578 56.287 0.047 0.000 0.936 135 K CB -0.024 32.497 32.500 0.035 0.000 0.722 135 K HN 0.494 nan 8.250 nan 0.000 0.446 136 D N 0.833 121.253 120.400 0.034 0.000 2.432 136 D HA 0.035 4.563 4.640 -0.186 0.000 0.265 136 D C -1.385 174.930 176.300 0.025 0.000 1.160 136 D CA -0.398 53.614 54.000 0.020 0.000 0.911 136 D CB 0.765 41.571 40.800 0.009 0.000 1.052 136 D HN -0.198 nan 8.370 nan 0.000 0.508 137 Q N 2.608 122.427 119.800 0.032 0.000 2.490 137 Q HA 0.218 4.446 4.340 -0.186 0.000 0.226 137 Q C 0.563 176.566 176.000 0.006 0.000 1.132 137 Q CA -0.022 55.807 55.803 0.043 0.000 0.928 137 Q CB 0.702 29.477 28.738 0.062 0.000 1.299 137 Q HN 0.273 nan 8.270 nan 0.000 0.528 138 K N 1.574 121.960 120.400 -0.024 0.000 2.439 138 K HA -0.074 4.135 4.320 -0.186 0.000 0.197 138 K C 0.059 176.550 176.600 -0.183 0.000 1.041 138 K CA 1.063 57.291 56.287 -0.098 0.000 0.970 138 K CB 0.451 32.872 32.500 -0.132 0.000 0.773 138 K HN 0.616 nan 8.250 nan 0.000 0.479 139 D N 0.058 120.397 120.400 -0.102 0.000 2.342 139 D HA 0.016 4.544 4.640 -0.186 0.000 0.221 139 D C 0.108 176.355 176.300 -0.087 0.000 1.101 139 D CA 0.088 53.985 54.000 -0.173 0.000 0.837 139 D CB 0.035 40.787 40.800 -0.080 0.000 0.938 139 D HN 0.029 nan 8.370 nan 0.000 0.508 140 L N 0.665 121.894 121.223 0.012 0.000 2.341 140 L HA 0.456 4.685 4.340 -0.186 0.000 0.278 140 L C -0.205 176.714 176.870 0.081 0.000 1.005 140 L CA -1.033 53.831 54.840 0.040 0.000 0.818 140 L CB 2.527 44.590 42.059 0.008 0.000 1.259 140 L HN -0.188 nan 8.230 nan 0.000 0.418 141 I N 4.363 124.965 120.570 0.053 0.000 2.312 141 I HA 0.242 4.300 4.170 -0.186 0.000 0.291 141 I C -0.305 175.812 176.117 -0.001 0.000 1.031 141 I CA -0.225 61.083 61.300 0.015 0.000 1.293 141 I CB 0.902 38.850 38.000 -0.087 0.000 1.403 141 I HN 0.336 nan 8.210 nan 0.000 0.484 142 L N 7.533 128.752 121.223 -0.006 0.000 2.275 142 L HA 0.442 4.670 4.340 -0.186 0.000 0.288 142 L C -0.230 176.620 176.870 -0.033 0.000 1.046 142 L CA -0.462 54.362 54.840 -0.027 0.000 0.805 142 L CB 1.058 43.097 42.059 -0.033 0.000 1.193 142 L HN 0.581 nan 8.230 nan 0.000 0.426 143 Q N 1.484 121.259 119.800 -0.042 0.000 2.387 143 Q HA 0.617 4.846 4.340 -0.186 0.000 0.273 143 Q C 0.502 176.467 176.000 -0.059 0.000 1.089 143 Q CA -0.276 55.498 55.803 -0.049 0.000 0.824 143 Q CB 2.472 31.178 28.738 -0.052 0.000 1.367 143 Q HN 0.799 nan 8.270 nan 0.000 0.443 144 G N 1.919 110.684 108.800 -0.058 0.000 2.611 144 G HA2 -0.330 3.518 3.960 -0.186 0.000 0.301 144 G HA3 -0.330 3.518 3.960 -0.186 0.000 0.301 144 G C -0.039 174.830 174.900 -0.053 0.000 1.233 144 G CA 0.446 45.511 45.100 -0.058 0.000 0.993 144 G HN 0.772 nan 8.290 nan 0.000 0.553 145 D N 1.950 122.317 120.400 -0.055 0.000 2.349 145 D HA 0.411 4.939 4.640 -0.186 0.000 0.224 145 D C 1.422 177.689 176.300 -0.055 0.000 1.029 145 D CA 0.910 54.881 54.000 -0.049 0.000 0.879 145 D CB -0.328 40.446 40.800 -0.044 0.000 0.906 145 D HN 0.857 nan 8.370 nan 0.000 0.528 146 A N 1.067 123.847 122.820 -0.066 0.000 2.477 146 A HA 0.433 4.641 4.320 -0.186 0.000 0.246 146 A C 0.818 178.358 177.584 -0.074 0.000 1.078 146 A CA 0.098 52.086 52.037 -0.082 0.000 0.770 146 A CB 0.132 19.073 19.000 -0.099 0.000 1.011 146 A HN 0.182 nan 8.150 nan 0.000 0.494 147 T N -0.912 113.592 114.554 -0.084 0.000 2.883 147 T HA 0.793 5.031 4.350 -0.186 0.000 0.301 147 T C -0.322 174.325 174.700 -0.089 0.000 1.158 147 T CA -0.048 62.012 62.100 -0.067 0.000 1.007 147 T CB 1.534 70.377 68.868 -0.041 0.000 1.186 147 T HN 1.359 nan 8.240 nan 0.000 0.499 148 T N -2.566 111.954 114.554 -0.057 0.000 2.907 148 T HA 0.798 5.036 4.350 -0.186 0.000 0.290 148 T C 1.027 175.739 174.700 0.020 0.000 1.066 148 T CA 0.007 62.084 62.100 -0.037 0.000 1.012 148 T CB 1.239 70.110 68.868 0.005 0.000 1.184 148 T HN 2.136 nan 8.240 nan 0.000 0.522 149 G N 0.415 109.254 108.800 0.065 0.000 2.376 149 G HA2 -0.205 3.643 3.960 -0.186 0.000 0.208 149 G HA3 -0.205 3.643 3.960 -0.186 0.000 0.208 149 G C 0.387 175.325 174.900 0.064 0.000 1.032 149 G CA -0.061 45.080 45.100 0.069 0.000 0.641 149 G HN 1.099 nan 8.290 nan 0.000 0.503 150 T N 2.647 117.228 114.554 0.046 0.000 2.800 150 T HA 0.378 4.617 4.350 -0.186 0.000 0.266 150 T C 0.730 175.469 174.700 0.066 0.000 0.939 150 T CA 1.267 63.394 62.100 0.045 0.000 1.199 150 T CB 0.144 69.030 68.868 0.030 0.000 0.899 150 T HN 0.541 nan 8.240 nan 0.000 0.555 151 D N 2.586 123.026 120.400 0.067 0.000 3.012 151 D HA -0.209 4.320 4.640 -0.186 0.000 0.222 151 D C 1.087 177.451 176.300 0.108 0.000 1.167 151 D CA 1.555 55.602 54.000 0.077 0.000 0.854 151 D CB -1.148 39.694 40.800 0.071 0.000 1.107 151 D HN 1.132 nan 8.370 nan 0.000 0.421 152 G N -0.607 108.269 108.800 0.127 0.000 2.147 152 G HA2 -0.308 3.541 3.960 -0.186 0.000 0.244 152 G HA3 -0.308 3.541 3.960 -0.186 0.000 0.244 152 G C 0.149 175.228 174.900 0.298 0.000 1.005 152 G CA 0.493 45.705 45.100 0.186 0.000 0.713 152 G HN 0.485 nan 8.290 nan 0.000 0.515 153 N N -0.821 118.012 118.700 0.222 0.000 2.471 153 N HA 0.699 5.327 4.740 -0.186 0.000 0.288 153 N C -0.596 174.894 175.510 -0.034 0.000 1.220 153 N CA -0.753 52.420 53.050 0.204 0.000 0.893 153 N CB 1.729 40.291 38.487 0.125 0.000 1.256 153 N HN 0.295 nan 8.380 nan 0.000 0.534 154 L N 1.015 122.032 121.223 -0.344 0.000 2.280 154 L HA 0.364 4.592 4.340 -0.186 0.000 0.287 154 L C -0.514 176.208 176.870 -0.248 0.000 1.023 154 L CA -0.199 54.330 54.840 -0.519 0.000 0.819 154 L CB 0.576 41.973 42.059 -1.103 0.000 1.212 154 L HN 0.292 nan 8.230 nan 0.000 0.420 155 E N 6.143 126.251 120.200 -0.154 0.000 2.046 155 E HA 0.177 4.416 4.350 -0.186 0.000 0.279 155 E C 0.743 177.281 176.600 -0.104 0.000 0.989 155 E CA -0.153 56.195 56.400 -0.086 0.000 0.798 155 E CB 1.569 31.242 29.700 -0.045 0.000 1.086 155 E HN 0.773 nan 8.360 nan 0.000 0.399 156 L N 1.477 122.637 121.223 -0.104 0.000 2.156 156 L HA -0.083 4.146 4.340 -0.186 0.000 0.208 156 L C 1.387 178.212 176.870 -0.075 0.000 1.095 156 L CA 1.099 55.873 54.840 -0.110 0.000 0.770 156 L CB -0.215 41.771 42.059 -0.122 0.000 0.914 156 L HN 0.412 nan 8.230 nan 0.000 0.439 157 T N -3.016 111.509 114.554 -0.049 0.000 2.940 157 T HA 0.425 4.664 4.350 -0.186 0.000 0.288 157 T C 0.014 174.699 174.700 -0.025 0.000 1.045 157 T CA -0.966 61.113 62.100 -0.036 0.000 1.018 157 T CB 1.624 70.478 68.868 -0.022 0.000 1.151 157 T HN -0.044 nan 8.240 nan 0.000 0.529 158 R N 0.467 120.953 120.500 -0.022 0.000 2.522 158 R HA 0.455 4.683 4.340 -0.186 0.000 0.284 158 R C -0.845 175.451 176.300 -0.006 0.000 1.032 158 R CA -0.177 55.914 56.100 -0.016 0.000 1.049 158 R CB 0.247 30.536 30.300 -0.017 0.000 0.956 158 R HN 0.447 nan 8.270 nan 0.000 0.422 159 V N 2.950 122.862 119.914 -0.003 0.000 2.531 159 V HA 0.160 4.168 4.120 -0.186 0.000 0.301 159 V C 0.283 176.380 176.094 0.004 0.000 1.034 159 V CA -0.832 61.471 62.300 0.006 0.000 0.865 159 V CB 1.799 33.629 31.823 0.011 0.000 0.995 159 V HN 0.986 nan 8.190 nan 0.000 0.424 160 S N 3.052 118.756 115.700 0.006 0.000 2.617 160 S HA 0.110 4.468 4.470 -0.186 0.000 0.259 160 S C 1.585 176.189 174.600 0.007 0.000 1.301 160 S CA 0.210 58.413 58.200 0.004 0.000 0.984 160 S CB 0.980 64.182 63.200 0.004 0.000 0.954 160 S HN 1.166 nan 8.310 nan 0.000 0.572 161 S N 0.605 116.308 115.700 0.006 0.000 2.420 161 S HA -0.248 4.110 4.470 -0.186 0.000 0.237 161 S C 1.333 175.940 174.600 0.011 0.000 1.023 161 S CA 1.362 59.566 58.200 0.008 0.000 0.991 161 S CB -1.284 61.920 63.200 0.006 0.000 0.792 161 S HN 0.957 nan 8.310 nan 0.000 0.488 162 N N 0.000 118.707 118.700 0.011 0.000 2.280 162 N HA 0.343 4.971 4.740 -0.186 0.000 0.192 162 N C 1.172 176.692 175.510 0.016 0.000 1.109 162 N CA 0.288 53.346 53.050 0.013 0.000 0.855 162 N CB 0.298 38.792 38.487 0.011 0.000 0.974 162 N HN 0.525 nan 8.380 nan 0.000 0.482 163 G N -0.026 108.784 108.800 0.017 0.000 2.179 163 G HA2 -0.252 3.597 3.960 -0.186 0.000 0.220 163 G HA3 -0.252 3.597 3.960 -0.186 0.000 0.220 163 G C -0.182 174.732 174.900 0.023 0.000 0.990 163 G CA -0.129 44.984 45.100 0.022 0.000 0.646 163 G HN 0.330 nan 8.290 nan 0.000 0.517 164 S N 3.465 119.176 115.700 0.019 0.000 2.531 164 S HA 0.497 4.855 4.470 -0.186 0.000 0.279 164 S C -1.639 172.974 174.600 0.020 0.000 1.305 164 S CA -0.436 57.776 58.200 0.021 0.000 1.058 164 S CB 1.568 64.778 63.200 0.016 0.000 0.899 164 S HN 0.416 nan 8.310 nan 0.000 0.493 165 P HA 0.196 nan 4.420 nan 0.000 0.277 165 P C -0.921 176.390 177.300 0.017 0.000 1.240 165 P CA -0.589 62.527 63.100 0.026 0.000 0.798 165 P CB 0.606 32.330 31.700 0.040 0.000 0.979 166 Q N 0.448 120.253 119.800 0.008 0.000 2.257 166 Q HA 0.546 4.774 4.340 -0.186 0.000 0.262 166 Q C 0.631 176.627 176.000 -0.008 0.000 0.997 166 Q CA -0.543 55.258 55.803 -0.003 0.000 0.873 166 Q CB 1.859 30.591 28.738 -0.010 0.000 1.312 166 Q HN 0.573 nan 8.270 nan 0.000 0.450 167 G N -0.194 108.593 108.800 -0.021 0.000 2.588 167 G HA2 0.318 4.167 3.960 -0.186 0.000 0.281 167 G HA3 0.318 4.167 3.960 -0.186 0.000 0.281 167 G C -0.334 174.541 174.900 -0.041 0.000 1.236 167 G CA -0.326 44.752 45.100 -0.036 0.000 0.969 167 G HN 0.647 nan 8.290 nan 0.000 0.504 168 S N -1.744 113.925 115.700 -0.052 0.000 3.549 168 S HA -0.163 4.195 4.470 -0.186 0.000 0.366 168 S C 0.334 174.909 174.600 -0.042 0.000 1.012 168 S CA 1.021 59.191 58.200 -0.050 0.000 1.141 168 S CB -1.474 61.694 63.200 -0.052 0.000 0.910 168 S HN 1.054 nan 8.310 nan 0.000 0.471 169 S N -0.436 115.242 115.700 -0.037 0.000 2.536 169 S HA 0.844 5.202 4.470 -0.186 0.000 0.298 169 S C -0.689 173.884 174.600 -0.044 0.000 1.083 169 S CA -0.224 57.953 58.200 -0.038 0.000 0.995 169 S CB 2.157 65.339 63.200 -0.030 0.000 1.058 169 S HN 0.849 nan 8.310 nan 0.000 0.488 170 V N 2.744 122.625 119.914 -0.054 0.000 2.932 170 V HA 0.927 4.935 4.120 -0.186 0.000 0.307 170 V C -0.299 175.748 176.094 -0.078 0.000 1.147 170 V CA 0.383 62.641 62.300 -0.070 0.000 0.951 170 V CB 1.610 33.385 31.823 -0.080 0.000 1.031 170 V HN 1.175 nan 8.190 nan 0.000 0.426 171 G N 5.340 114.085 108.800 -0.092 0.000 2.718 171 G HA2 0.796 4.644 3.960 -0.186 0.000 0.295 171 G HA3 0.796 4.644 3.960 -0.186 0.000 0.295 171 G C -1.767 173.068 174.900 -0.108 0.000 1.421 171 G CA -0.886 44.158 45.100 -0.092 0.000 0.902 171 G HN 0.802 nan 8.290 nan 0.000 0.501 172 R N -0.497 119.949 120.500 -0.091 0.000 2.707 172 R HA 0.758 4.986 4.340 -0.186 0.000 0.272 172 R C -1.153 175.123 176.300 -0.041 0.000 1.011 172 R CA -0.973 55.092 56.100 -0.059 0.000 0.893 172 R CB 2.621 32.897 30.300 -0.039 0.000 1.233 172 R HN 0.829 nan 8.270 nan 0.000 0.464 173 A N 2.692 125.487 122.820 -0.043 0.000 2.335 173 A HA 0.672 4.880 4.320 -0.186 0.000 0.304 173 A C -1.232 176.376 177.584 0.040 0.000 1.118 173 A CA -0.602 51.416 52.037 -0.032 0.000 0.757 173 A CB 0.821 19.758 19.000 -0.105 0.000 1.188 173 A HN 0.427 nan 8.150 nan 0.000 0.460 174 L N 1.909 123.180 121.223 0.080 0.000 2.346 174 L HA 0.551 4.779 4.340 -0.186 0.000 0.274 174 L C -0.221 176.741 176.870 0.153 0.000 1.007 174 L CA -0.389 54.506 54.840 0.090 0.000 0.818 174 L CB 1.467 43.522 42.059 -0.007 0.000 1.284 174 L HN 0.701 nan 8.230 nan 0.000 0.424 175 F N 1.016 120.983 119.950 0.029 0.000 2.484 175 F HA 0.066 4.489 4.527 -0.174 0.000 0.360 175 F C 1.075 176.834 175.800 -0.069 0.000 1.101 175 F CA 0.114 58.021 58.000 -0.155 0.000 1.251 175 F CB 0.478 39.159 39.000 -0.532 0.000 1.132 175 F HN 0.474 nan 8.300 nan 0.000 0.570 176 Y N 4.282 124.063 120.300 -0.865 0.000 2.114 176 Y HA -0.072 4.365 4.550 -0.188 0.000 0.282 176 Y C 1.357 177.018 175.900 -0.399 0.000 1.165 176 Y CA 1.630 59.388 58.100 -0.569 0.000 1.148 176 Y CB -0.488 37.627 38.460 -0.575 0.000 0.972 176 Y HN 0.598 nan 8.280 nan 0.000 0.504 177 A N 0.870 123.495 122.820 -0.324 0.000 2.363 177 A HA 0.361 4.569 4.320 -0.186 0.000 0.270 177 A C -2.394 175.293 177.584 0.173 0.000 1.121 177 A CA -1.398 50.664 52.037 0.042 0.000 0.800 177 A CB -0.273 18.874 19.000 0.245 0.000 1.052 177 A HN 0.140 nan 8.150 nan 0.000 0.493 178 P HA 0.317 nan 4.420 nan 0.000 0.272 178 P C -0.820 176.728 177.300 0.413 0.000 1.230 178 P CA -0.123 63.103 63.100 0.210 0.000 0.788 178 P CB 0.757 32.528 31.700 0.119 0.000 0.949 179 V N 1.413 121.567 119.914 0.401 0.000 2.604 179 V HA 0.210 4.218 4.120 -0.186 0.000 0.305 179 V C -0.144 176.031 176.094 0.135 0.000 1.043 179 V CA -0.513 61.986 62.300 0.331 0.000 0.888 179 V CB 1.446 33.411 31.823 0.235 0.000 0.995 179 V HN 0.569 nan 8.190 nan 0.000 0.429 180 H N 3.516 122.389 119.070 -0.328 0.000 2.969 180 H HA 0.284 4.727 4.556 -0.187 0.000 0.269 180 H C 0.744 175.817 175.328 -0.426 0.000 1.223 180 H CA -0.428 55.019 56.048 -1.003 0.000 1.400 180 H CB 0.958 29.987 29.762 -1.222 0.000 1.500 180 H HN 0.667 nan 8.280 nan 0.000 0.486 181 I N 6.059 126.523 120.570 -0.176 0.000 2.876 181 I HA 0.003 4.062 4.170 -0.186 0.000 0.264 181 I C -0.199 176.002 176.117 0.141 0.000 1.204 181 I CA 0.338 61.661 61.300 0.038 0.000 1.485 181 I CB 0.157 38.233 38.000 0.127 0.000 1.103 181 I HN 0.543 nan 8.210 nan 0.000 0.446 182 W N -0.420 120.813 121.300 -0.112 0.000 3.066 182 W HA 0.591 5.138 4.660 -0.189 0.000 0.330 182 W C -1.364 175.026 176.519 -0.216 0.000 1.253 182 W CA -0.741 56.539 57.345 -0.109 0.000 1.187 182 W CB 0.652 30.117 29.460 0.008 0.000 1.434 182 W HN -0.265 nan 8.180 nan 0.000 0.572 183 E N 0.902 121.184 120.200 0.137 0.000 2.347 183 E HA 0.175 4.414 4.350 -0.186 0.000 0.285 183 E C 0.659 177.432 176.600 0.288 0.000 0.925 183 E CA 0.134 56.535 56.400 0.001 0.000 0.779 183 E CB 2.553 32.084 29.700 -0.281 0.000 1.233 183 E HN 0.494 nan 8.360 nan 0.000 0.414 184 S N 1.640 117.560 115.700 0.366 0.000 2.419 184 S HA -0.180 4.178 4.470 -0.186 0.000 0.235 184 S C 1.522 176.206 174.600 0.140 0.000 1.019 184 S CA 1.657 60.022 58.200 0.274 0.000 0.982 184 S CB -0.216 63.141 63.200 0.262 0.000 0.789 184 S HN 0.397 nan 8.310 nan 0.000 0.490 185 S N 0.992 116.754 115.700 0.103 0.000 2.634 185 S HA 0.593 4.951 4.470 -0.186 0.000 0.221 185 S C 0.460 175.086 174.600 0.043 0.000 0.952 185 S CA -0.216 58.022 58.200 0.063 0.000 0.930 185 S CB -0.419 62.814 63.200 0.054 0.000 0.780 185 S HN 0.730 nan 8.310 nan 0.000 0.498 186 A N 0.832 123.682 122.820 0.049 0.000 2.320 186 A HA 0.631 4.840 4.320 -0.186 0.000 0.287 186 A C 1.156 178.757 177.584 0.028 0.000 1.181 186 A CA -0.608 51.446 52.037 0.027 0.000 0.831 186 A CB 0.694 19.706 19.000 0.020 0.000 1.102 186 A HN 0.276 nan 8.150 nan 0.000 0.513 187 V N 2.664 122.585 119.914 0.012 0.000 2.379 187 V HA -0.046 3.962 4.120 -0.186 0.000 0.245 187 V C 0.900 176.992 176.094 -0.002 0.000 1.044 187 V CA 2.075 64.376 62.300 0.002 0.000 1.036 187 V CB -0.111 31.708 31.823 -0.008 0.000 0.664 187 V HN 0.790 nan 8.190 nan 0.000 0.453 188 V N -0.513 119.402 119.914 0.001 0.000 2.655 188 V HA 0.844 4.852 4.120 -0.186 0.000 0.301 188 V C -0.921 175.184 176.094 0.018 0.000 1.082 188 V CA -0.138 62.159 62.300 -0.005 0.000 0.899 188 V CB 1.468 33.275 31.823 -0.026 0.000 1.014 188 V HN 0.257 nan 8.190 nan 0.000 0.429 189 A N 5.135 127.987 122.820 0.052 0.000 2.342 189 A HA 1.026 5.234 4.320 -0.186 0.000 0.323 189 A C -0.142 177.521 177.584 0.132 0.000 1.125 189 A CA 0.110 52.213 52.037 0.110 0.000 0.785 189 A CB 1.783 20.899 19.000 0.194 0.000 1.221 189 A HN 1.984 nan 8.150 nan 0.000 0.463 190 S N 0.509 116.295 115.700 0.143 0.000 2.596 190 S HA 0.892 5.250 4.470 -0.186 0.000 0.270 190 S C -0.833 173.890 174.600 0.206 0.000 1.155 190 S CA -0.609 57.664 58.200 0.121 0.000 0.827 190 S CB 1.202 64.383 63.200 -0.031 0.000 1.130 190 S HN 1.862 nan 8.310 nan 0.000 0.467 191 F N -1.193 118.803 119.950 0.077 0.000 2.686 191 F HA 0.909 5.319 4.527 -0.195 0.000 0.311 191 F C -1.276 174.474 175.800 -0.083 0.000 1.128 191 F CA -0.877 57.066 58.000 -0.096 0.000 0.946 191 F CB 1.234 40.213 39.000 -0.036 0.000 1.336 191 F HN 0.711 nan 8.300 nan 0.000 0.457 192 E N 1.091 121.338 120.200 0.078 0.000 2.308 192 E HA 0.722 4.960 4.350 -0.186 0.000 0.275 192 E C -1.567 175.061 176.600 0.047 0.000 0.890 192 E CA -1.305 55.123 56.400 0.046 0.000 0.754 192 E CB 2.477 32.144 29.700 -0.056 0.000 1.207 192 E HN 0.986 nan 8.360 nan 0.000 0.426 193 A N 1.870 124.775 122.820 0.141 0.000 2.435 193 A HA 0.825 5.033 4.320 -0.186 0.000 0.304 193 A C -0.836 176.851 177.584 0.173 0.000 1.064 193 A CA -0.557 51.581 52.037 0.168 0.000 0.727 193 A CB 1.993 20.950 19.000 -0.072 0.000 1.284 193 A HN 0.418 nan 8.150 nan 0.000 0.415 194 T N 1.814 116.545 114.554 0.295 0.000 2.916 194 T HA 0.715 4.953 4.350 -0.186 0.000 0.298 194 T C -1.103 173.861 174.700 0.441 0.000 1.031 194 T CA -0.162 62.058 62.100 0.200 0.000 0.993 194 T CB 0.792 69.775 68.868 0.193 0.000 1.045 194 T HN 1.009 nan 8.240 nan 0.000 0.454 195 F N -0.615 119.413 119.950 0.130 0.000 2.631 195 F HA 0.804 5.216 4.527 -0.191 0.000 0.308 195 F C -0.252 175.662 175.800 0.190 0.000 1.097 195 F CA -1.189 56.956 58.000 0.240 0.000 0.952 195 F CB 0.996 40.115 39.000 0.198 0.000 1.307 195 F HN 0.526 nan 8.300 nan 0.000 0.450 196 T N 0.446 115.233 114.554 0.389 0.000 2.888 196 T HA 0.844 5.083 4.350 -0.186 0.000 0.284 196 T C -1.001 173.927 174.700 0.381 0.000 1.017 196 T CA -0.557 61.654 62.100 0.186 0.000 1.022 196 T CB 1.659 70.580 68.868 0.089 0.000 1.013 196 T HN 0.996 nan 8.240 nan 0.000 0.465 197 F N 0.758 120.817 119.950 0.182 0.000 2.645 197 F HA 0.836 5.250 4.527 -0.189 0.000 0.310 197 F C -2.000 173.918 175.800 0.196 0.000 1.102 197 F CA -1.914 56.219 58.000 0.222 0.000 0.952 197 F CB 1.465 40.639 39.000 0.289 0.000 1.326 197 F HN 0.620 nan 8.300 nan 0.000 0.456 198 L N 3.498 124.922 121.223 0.335 0.000 2.406 198 L HA 0.628 4.856 4.340 -0.186 0.000 0.270 198 L C -1.623 175.430 176.870 0.305 0.000 0.982 198 L CA -0.951 54.033 54.840 0.239 0.000 0.843 198 L CB 1.221 43.367 42.059 0.145 0.000 1.225 198 L HN 0.706 nan 8.230 nan 0.000 0.412 199 I N 5.015 125.805 120.570 0.366 0.000 2.330 199 I HA 0.434 4.492 4.170 -0.186 0.000 0.289 199 I C -0.185 176.043 176.117 0.186 0.000 1.001 199 I CA -0.466 61.012 61.300 0.297 0.000 1.193 199 I CB 1.314 39.542 38.000 0.379 0.000 1.345 199 I HN 0.546 nan 8.210 nan 0.000 0.461 200 K N 4.251 124.730 120.400 0.131 0.000 2.371 200 K HA 0.660 4.868 4.320 -0.186 0.000 0.251 200 K C -1.245 175.398 176.600 0.073 0.000 0.934 200 K CA -0.464 55.873 56.287 0.084 0.000 0.798 200 K CB 2.166 34.708 32.500 0.070 0.000 1.204 200 K HN 0.519 nan 8.250 nan 0.000 0.427 201 S N 3.226 118.957 115.700 0.052 0.000 2.572 201 S HA 0.407 4.766 4.470 -0.186 0.000 0.274 201 S C -2.202 172.420 174.600 0.036 0.000 1.150 201 S CA -1.313 56.919 58.200 0.053 0.000 0.944 201 S CB 1.456 64.696 63.200 0.067 0.000 1.071 201 S HN 0.578 nan 8.310 nan 0.000 0.479 202 P HA 0.117 nan 4.420 nan 0.000 0.227 202 P C -0.285 177.035 177.300 0.033 0.000 1.161 202 P CA 0.335 63.452 63.100 0.029 0.000 0.788 202 P CB -0.073 31.646 31.700 0.032 0.000 0.822 203 D N -0.066 120.367 120.400 0.056 0.000 2.368 203 D HA 0.068 4.596 4.640 -0.186 0.000 0.240 203 D C 1.442 177.753 176.300 0.017 0.000 1.169 203 D CA 0.089 54.136 54.000 0.077 0.000 0.906 203 D CB 0.775 41.669 40.800 0.156 0.000 1.187 203 D HN -0.086 nan 8.370 nan 0.000 0.435 204 S N -0.162 115.533 115.700 -0.008 0.000 2.406 204 S HA -0.081 4.277 4.470 -0.186 0.000 0.228 204 S C 0.508 174.879 174.600 -0.383 0.000 1.020 204 S CA 0.751 58.847 58.200 -0.172 0.000 0.965 204 S CB -0.043 63.065 63.200 -0.153 0.000 0.798 204 S HN 0.401 nan 8.310 nan 0.000 0.488 205 H N 1.053 120.109 119.070 -0.023 0.000 2.762 205 H HA 0.389 4.834 4.556 -0.186 0.000 0.310 205 H C -2.883 172.458 175.328 0.022 0.000 1.004 205 H CA -2.197 53.812 56.048 -0.065 0.000 1.267 205 H CB 1.226 30.832 29.762 -0.261 0.000 1.437 205 H HN 0.170 nan 8.280 nan 0.000 0.498 206 P HA 0.470 nan 4.420 nan 0.000 0.279 206 P C -0.908 176.531 177.300 0.231 0.000 1.252 206 P CA -0.493 62.703 63.100 0.159 0.000 0.811 206 P CB 1.414 33.178 31.700 0.105 0.000 1.035 207 A N 0.702 123.644 122.820 0.202 0.000 2.608 207 A HA 0.427 4.635 4.320 -0.186 0.000 0.292 207 A C -0.378 177.282 177.584 0.127 0.000 1.066 207 A CA -0.385 51.767 52.037 0.191 0.000 0.676 207 A CB 0.684 19.743 19.000 0.099 0.000 1.277 207 A HN 0.460 nan 8.150 nan 0.000 0.413 208 D N -0.248 120.214 120.400 0.103 0.000 2.454 208 D HA 0.408 4.936 4.640 -0.186 0.000 0.219 208 D C 0.746 177.126 176.300 0.133 0.000 1.081 208 D CA 1.544 55.620 54.000 0.127 0.000 0.867 208 D CB 1.370 42.217 40.800 0.077 0.000 1.054 208 D HN 1.328 nan 8.370 nan 0.000 0.500 209 G N 0.579 109.442 108.800 0.105 0.000 2.359 209 G HA2 0.180 4.028 3.960 -0.186 0.000 0.314 209 G HA3 0.180 4.028 3.960 -0.186 0.000 0.314 209 G C -1.741 173.177 174.900 0.030 0.000 1.364 209 G CA -0.906 44.250 45.100 0.093 0.000 0.978 209 G HN 0.019 nan 8.290 nan 0.000 0.615 210 I N 0.317 120.880 120.570 -0.012 0.000 2.689 210 I HA 0.762 4.820 4.170 -0.186 0.000 0.299 210 I C 0.327 176.408 176.117 -0.060 0.000 1.059 210 I CA -0.942 60.319 61.300 -0.065 0.000 1.055 210 I CB 2.216 40.154 38.000 -0.103 0.000 1.243 210 I HN 1.098 nan 8.210 nan 0.000 0.425 211 A N 4.461 127.245 122.820 -0.060 0.000 2.515 211 A HA 0.720 4.928 4.320 -0.186 0.000 0.298 211 A C -1.565 176.054 177.584 0.058 0.000 1.059 211 A CA -0.412 51.642 52.037 0.028 0.000 0.698 211 A CB 1.473 20.490 19.000 0.029 0.000 1.289 211 A HN 0.559 nan 8.150 nan 0.000 0.404 212 F N 2.939 122.905 119.950 0.026 0.000 2.408 212 F HA 0.775 5.192 4.527 -0.184 0.000 0.344 212 F C -0.855 175.033 175.800 0.148 0.000 1.112 212 F CA -1.303 56.689 58.000 -0.014 0.000 1.096 212 F CB 0.816 39.909 39.000 0.154 0.000 1.129 212 F HN 0.606 nan 8.300 nan 0.000 0.486 213 F N 5.009 124.425 119.950 -0.890 0.000 2.643 213 F HA 0.815 5.233 4.527 -0.181 0.000 0.314 213 F C -2.017 173.331 175.800 -0.753 0.000 1.096 213 F CA -1.870 55.745 58.000 -0.642 0.000 0.953 213 F CB 1.104 39.888 39.000 -0.360 0.000 1.345 213 F HN 0.296 nan 8.300 nan 0.000 0.468 214 I N 2.304 122.623 120.570 -0.418 0.000 2.498 214 I HA 0.664 4.723 4.170 -0.186 0.000 0.290 214 I C -0.667 175.416 176.117 -0.056 0.000 1.032 214 I CA -0.533 60.552 61.300 -0.357 0.000 1.073 214 I CB 2.227 40.095 38.000 -0.220 0.000 1.251 214 I HN 0.927 nan 8.210 nan 0.000 0.426 215 S N 3.704 119.384 115.700 -0.033 0.000 2.705 215 S HA 0.508 4.867 4.470 -0.186 0.000 0.280 215 S C -1.015 173.612 174.600 0.045 0.000 1.174 215 S CA -1.147 57.096 58.200 0.072 0.000 0.823 215 S CB 1.408 64.712 63.200 0.173 0.000 1.162 215 S HN 0.635 nan 8.310 nan 0.000 0.487 216 N N 0.988 119.721 118.700 0.055 0.000 2.416 216 N HA 0.065 4.694 4.740 -0.186 0.000 0.246 216 N C 1.708 177.234 175.510 0.027 0.000 1.260 216 N CA -0.049 53.031 53.050 0.050 0.000 0.897 216 N CB 0.191 38.704 38.487 0.044 0.000 1.110 216 N HN 0.907 nan 8.380 nan 0.000 0.439 217 I N -2.160 118.422 120.570 0.020 0.000 2.423 217 I HA -0.219 3.839 4.170 -0.186 0.000 0.254 217 I C 0.625 176.715 176.117 -0.046 0.000 1.151 217 I CA 1.634 62.924 61.300 -0.016 0.000 1.421 217 I CB -0.436 37.546 38.000 -0.030 0.000 1.079 217 I HN 0.443 nan 8.210 nan 0.000 0.431 218 D N 1.352 121.730 120.400 -0.036 0.000 2.395 218 D HA 0.052 4.580 4.640 -0.186 0.000 0.226 218 D C 0.746 177.024 176.300 -0.036 0.000 1.146 218 D CA -0.194 53.776 54.000 -0.049 0.000 0.830 218 D CB -0.120 40.651 40.800 -0.048 0.000 0.958 218 D HN 0.269 nan 8.370 nan 0.000 0.501 219 S N 0.541 116.231 115.700 -0.016 0.000 2.558 219 S HA 0.260 4.618 4.470 -0.186 0.000 0.288 219 S C 0.209 174.786 174.600 -0.038 0.000 1.318 219 S CA -0.185 58.005 58.200 -0.017 0.000 1.056 219 S CB 0.256 63.473 63.200 0.027 0.000 0.853 219 S HN 0.454 nan 8.310 nan 0.000 0.505 220 S N 4.227 119.887 115.700 -0.067 0.000 2.627 220 S HA 0.584 4.942 4.470 -0.186 0.000 0.283 220 S C -0.432 174.098 174.600 -0.117 0.000 1.127 220 S CA -1.071 57.082 58.200 -0.078 0.000 0.863 220 S CB 0.606 63.767 63.200 -0.064 0.000 1.121 220 S HN 0.698 nan 8.310 nan 0.000 0.479 221 I N 2.319 122.815 120.570 -0.122 0.000 2.662 221 I HA 0.174 4.232 4.170 -0.186 0.000 0.285 221 I C -2.154 173.893 176.117 -0.116 0.000 1.161 221 I CA -1.279 59.932 61.300 -0.148 0.000 1.415 221 I CB -0.075 37.848 38.000 -0.128 0.000 1.385 221 I HN 0.459 nan 8.210 nan 0.000 0.552 222 P HA 0.113 nan 4.420 nan 0.000 0.275 222 P C -0.676 176.585 177.300 -0.065 0.000 1.227 222 P CA -0.330 62.719 63.100 -0.084 0.000 0.781 222 P CB 0.579 32.230 31.700 -0.083 0.000 0.906 223 S N 1.717 117.389 115.700 -0.046 0.000 2.552 223 S HA 0.321 4.679 4.470 -0.186 0.000 0.289 223 S C 1.386 175.966 174.600 -0.033 0.000 1.304 223 S CA 0.800 58.977 58.200 -0.038 0.000 1.063 223 S CB -0.485 62.698 63.200 -0.029 0.000 0.848 223 S HN 0.941 nan 8.310 nan 0.000 0.499 224 G N 2.173 110.952 108.800 -0.034 0.000 2.221 224 G HA2 -0.284 3.564 3.960 -0.186 0.000 0.265 224 G HA3 -0.284 3.564 3.960 -0.186 0.000 0.265 224 G C 0.413 175.298 174.900 -0.026 0.000 1.041 224 G CA 0.287 45.370 45.100 -0.028 0.000 0.807 224 G HN 1.127 nan 8.290 nan 0.000 0.502 225 S N -0.808 114.868 115.700 -0.040 0.000 2.583 225 S HA 0.446 4.804 4.470 -0.186 0.000 0.239 225 S C 1.069 175.642 174.600 -0.044 0.000 0.966 225 S CA 0.682 58.859 58.200 -0.038 0.000 0.973 225 S CB 0.218 63.373 63.200 -0.074 0.000 0.794 225 S HN 1.382 nan 8.310 nan 0.000 0.463 226 T N -1.403 113.126 114.554 -0.041 0.000 2.726 226 T HA 0.631 4.869 4.350 -0.186 0.000 0.294 226 T C 1.248 175.932 174.700 -0.027 0.000 1.013 226 T CA 0.110 62.185 62.100 -0.041 0.000 0.996 226 T CB 0.204 69.046 68.868 -0.044 0.000 1.016 226 T HN 1.272 nan 8.240 nan 0.000 0.529 227 G N 1.969 110.753 108.800 -0.026 0.000 2.550 227 G HA2 -0.365 3.483 3.960 -0.186 0.000 0.277 227 G HA3 -0.365 3.483 3.960 -0.186 0.000 0.277 227 G C 0.749 175.659 174.900 0.017 0.000 1.190 227 G CA 0.672 45.762 45.100 -0.017 0.000 0.971 227 G HN 1.200 nan 8.290 nan 0.000 0.559 228 R N 0.501 121.021 120.500 0.035 0.000 2.249 228 R HA 0.167 4.396 4.340 -0.186 0.000 0.230 228 R C 2.353 178.707 176.300 0.090 0.000 1.121 228 R CA 1.860 58.010 56.100 0.083 0.000 0.997 228 R CB -0.418 29.938 30.300 0.094 0.000 0.867 228 R HN 0.453 nan 8.270 nan 0.000 0.465 229 L N 1.118 122.384 121.223 0.073 0.000 2.591 229 L HA 0.182 4.410 4.340 -0.186 0.000 0.228 229 L C 0.521 177.448 176.870 0.095 0.000 1.133 229 L CA 0.083 54.996 54.840 0.120 0.000 0.880 229 L CB -0.291 41.826 42.059 0.096 0.000 1.033 229 L HN 0.248 nan 8.230 nan 0.000 0.450 230 L N 0.269 121.511 121.223 0.032 0.000 4.137 230 L HA -0.313 3.915 4.340 -0.186 0.000 0.421 230 L C 1.194 177.978 176.870 -0.144 0.000 1.162 230 L CA 0.404 55.226 54.840 -0.030 0.000 0.978 230 L CB -2.514 39.552 42.059 0.012 0.000 1.957 230 L HN 0.553 nan 8.230 nan 0.000 0.978 231 G N -1.060 107.649 108.800 -0.152 0.000 2.155 231 G HA2 -0.328 3.521 3.960 -0.186 0.000 0.257 231 G HA3 -0.328 3.521 3.960 -0.186 0.000 0.257 231 G C 0.599 175.263 174.900 -0.393 0.000 0.983 231 G CA 0.587 45.547 45.100 -0.234 0.000 0.676 231 G HN 0.440 nan 8.290 nan 0.000 0.528 232 L N -2.271 118.679 121.223 -0.454 0.000 2.577 232 L HA 0.491 4.719 4.340 -0.186 0.000 0.225 232 L C 0.585 176.910 176.870 -0.908 0.000 1.053 232 L CA 0.087 54.423 54.840 -0.839 0.000 0.866 232 L CB 0.242 41.597 42.059 -1.172 0.000 1.132 232 L HN 0.121 nan 8.230 nan 0.000 0.486 233 F N -0.062 119.816 119.950 -0.121 0.000 2.546 233 F HA 0.414 4.829 4.527 -0.186 0.000 0.320 233 F C -1.651 174.110 175.800 -0.065 0.000 1.076 233 F CA -2.131 55.822 58.000 -0.079 0.000 0.928 233 F CB 0.666 39.634 39.000 -0.054 0.000 1.189 233 F HN -0.306 nan 8.300 nan 0.000 0.465 234 P HA 0.004 nan 4.420 nan 0.000 0.227 234 P C -0.680 176.655 177.300 0.058 0.000 1.161 234 P CA 1.128 64.261 63.100 0.055 0.000 0.788 234 P CB 0.288 32.009 31.700 0.036 0.000 0.822 235 D N -2.102 118.348 120.400 0.084 0.000 2.759 235 D HA 0.421 4.949 4.640 -0.186 0.000 0.321 235 D C -0.374 175.937 176.300 0.019 0.000 1.267 235 D CA -0.921 53.103 54.000 0.041 0.000 0.933 235 D CB -0.114 40.698 40.800 0.020 0.000 1.431 235 D HN -0.165 nan 8.370 nan 0.000 0.504 236 A N -0.444 122.368 122.820 -0.013 0.000 2.415 236 A HA 0.255 4.463 4.320 -0.186 0.000 0.248 236 A C 0.132 177.666 177.584 -0.084 0.000 1.299 236 A CA -0.405 51.600 52.037 -0.053 0.000 0.899 236 A CB -1.439 17.543 19.000 -0.031 0.000 0.997 236 A HN 0.457 nan 8.150 nan 0.000 0.506 237 N N 0.000 118.656 118.700 -0.074 0.000 1.763 237 N HA 0.000 4.628 4.740 -0.186 0.000 0.220 237 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 237 N CB 0.000 38.462 38.487 -0.042 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667