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 1cjp_1_A 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.043 52.037 0.011 0.000 0.836 1 A CB 0.000 19.011 19.000 0.019 0.000 0.831 2 D N 1.131 121.530 120.400 -0.002 0.000 2.339 2 D HA 0.501 5.141 4.640 -0.000 0.000 0.245 2 D C -0.315 175.999 176.300 0.022 0.000 1.115 2 D CA 0.654 54.650 54.000 -0.006 0.000 0.917 2 D CB 0.931 41.698 40.800 -0.054 0.000 1.192 2 D HN 0.379 nan 8.370 nan 0.000 0.428 3 T N 2.070 116.648 114.554 0.040 0.000 2.758 3 T HA 0.424 4.774 4.350 -0.000 0.000 0.285 3 T C 0.071 174.810 174.700 0.065 0.000 0.981 3 T CA -0.588 61.555 62.100 0.071 0.000 0.965 3 T CB 0.562 69.484 68.868 0.089 0.000 0.927 3 T HN 0.110 nan 8.240 nan 0.000 0.448 4 I N 3.522 124.141 120.570 0.083 0.000 2.509 4 I HA 0.547 4.717 4.170 -0.000 0.000 0.293 4 I C -0.451 175.753 176.117 0.145 0.000 1.020 4 I CA -0.984 60.352 61.300 0.061 0.000 1.088 4 I CB 2.017 39.936 38.000 -0.136 0.000 1.267 4 I HN 0.297 nan 8.210 nan 0.000 0.430 5 V N 4.618 124.609 119.914 0.129 0.000 2.525 5 V HA 0.847 4.967 4.120 -0.000 0.000 0.299 5 V C -0.160 176.026 176.094 0.154 0.000 1.034 5 V CA -0.391 62.001 62.300 0.153 0.000 0.863 5 V CB 1.777 33.679 31.823 0.133 0.000 0.999 5 V HN 0.950 nan 8.190 nan 0.000 0.423 6 A N 4.233 127.171 122.820 0.197 0.000 2.587 6 A HA 0.930 5.250 4.320 -0.000 0.000 0.293 6 A C -1.528 176.198 177.584 0.237 0.000 1.087 6 A CA -0.608 51.551 52.037 0.204 0.000 0.692 6 A CB 2.286 21.385 19.000 0.165 0.000 1.291 6 A HN 0.627 nan 8.150 nan 0.000 0.407 7 V N 2.237 122.319 119.914 0.280 0.000 2.350 7 V HA 0.396 4.516 4.120 -0.000 0.000 0.285 7 V C -0.152 176.044 176.094 0.170 0.000 1.014 7 V CA -0.357 62.086 62.300 0.239 0.000 0.831 7 V CB 1.098 33.105 31.823 0.306 0.000 1.000 7 V HN 0.985 nan 8.190 nan 0.000 0.433 8 E N 5.273 125.533 120.200 0.101 0.000 2.242 8 E HA 0.660 5.010 4.350 -0.000 0.000 0.275 8 E C -1.369 175.184 176.600 -0.079 0.000 1.002 8 E CA -0.949 55.474 56.400 0.039 0.000 0.841 8 E CB 1.936 31.679 29.700 0.072 0.000 1.109 8 E HN 0.365 nan 8.360 nan 0.000 0.394 9 L N 3.079 124.215 121.223 -0.146 0.000 2.387 9 L HA 0.235 4.575 4.340 -0.000 0.000 0.259 9 L C -0.717 176.129 176.870 -0.041 0.000 1.050 9 L CA -0.333 54.307 54.840 -0.334 0.000 0.922 9 L CB 0.856 42.568 42.059 -0.578 0.000 1.280 9 L HN 0.609 nan 8.230 nan 0.000 0.449 10 D N 0.683 121.038 120.400 -0.074 0.000 2.339 10 D HA 0.147 4.787 4.640 -0.000 0.000 0.241 10 D C 1.180 177.545 176.300 0.108 0.000 1.183 10 D CA 0.101 54.056 54.000 -0.076 0.000 0.859 10 D CB 1.407 41.945 40.800 -0.436 0.000 1.067 10 D HN 0.576 nan 8.370 nan 0.000 0.484 11 T N 1.058 115.762 114.554 0.249 0.000 3.057 11 T HA 0.028 4.377 4.350 -0.000 0.000 0.254 11 T C 0.610 175.540 174.700 0.384 0.000 1.094 11 T CA 0.111 62.391 62.100 0.300 0.000 1.088 11 T CB -0.045 68.993 68.868 0.283 0.000 0.934 11 T HN 0.350 nan 8.240 nan 0.000 0.497 12 Y N 3.636 124.037 120.300 0.169 0.000 2.328 12 Y HA 0.461 5.010 4.550 -0.001 0.000 0.336 12 Y C -2.832 173.102 175.900 0.057 0.000 0.960 12 Y CA -2.989 55.138 58.100 0.046 0.000 1.134 12 Y CB 2.072 40.533 38.460 0.002 0.000 1.166 12 Y HN -0.073 nan 8.280 nan 0.000 0.464 13 P HA 0.128 nan 4.420 nan 0.000 0.279 13 P C -1.432 175.723 177.300 -0.242 0.000 1.318 13 P CA -0.013 62.955 63.100 -0.220 0.000 0.819 13 P CB 0.309 31.860 31.700 -0.248 0.000 0.927 14 N N 1.793 120.502 118.700 0.015 0.000 2.645 14 N HA 0.086 4.826 4.740 -0.000 0.000 0.233 14 N C 1.592 177.100 175.510 -0.004 0.000 1.058 14 N CA -0.264 52.831 53.050 0.077 0.000 0.942 14 N CB 0.509 39.083 38.487 0.145 0.000 1.210 14 N HN 0.344 nan 8.380 nan 0.000 0.512 15 T N -1.721 112.808 114.554 -0.042 0.000 2.881 15 T HA -0.223 4.127 4.350 -0.000 0.000 0.270 15 T C 1.308 175.984 174.700 -0.040 0.000 1.068 15 T CA 1.276 63.339 62.100 -0.062 0.000 1.131 15 T CB -0.168 68.660 68.868 -0.067 0.000 0.871 15 T HN 0.437 nan 8.240 nan 0.000 0.479 16 D N 2.779 123.169 120.400 -0.015 0.000 2.219 16 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 16 D C 1.835 178.122 176.300 -0.022 0.000 0.970 16 D CA 0.860 54.852 54.000 -0.014 0.000 0.851 16 D CB -0.746 40.054 40.800 -0.001 0.000 0.943 16 D HN 0.762 nan 8.370 nan 0.000 0.488 17 I N -4.518 116.040 120.570 -0.020 0.000 3.891 17 I HA 0.550 4.720 4.170 -0.000 0.000 0.331 17 I C 1.206 177.292 176.117 -0.052 0.000 1.406 17 I CA 0.071 61.351 61.300 -0.033 0.000 1.139 17 I CB 0.115 38.101 38.000 -0.024 0.000 1.056 17 I HN 0.083 nan 8.210 nan 0.000 0.399 18 G N 0.857 109.620 108.800 -0.061 0.000 2.175 18 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 18 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 18 G C -0.252 174.568 174.900 -0.133 0.000 0.982 18 G CA -0.017 45.031 45.100 -0.088 0.000 0.641 18 G HN 0.475 nan 8.290 nan 0.000 0.527 19 D N 1.628 121.951 120.400 -0.127 0.000 2.414 19 D HA 0.443 5.083 4.640 -0.000 0.000 0.242 19 D C -1.567 174.518 176.300 -0.357 0.000 1.129 19 D CA -0.744 53.118 54.000 -0.230 0.000 0.885 19 D CB 0.916 41.684 40.800 -0.053 0.000 1.198 19 D HN 0.151 nan 8.370 nan 0.000 0.437 20 P HA 0.066 nan 4.420 nan 0.000 0.273 20 P C 0.040 176.939 177.300 -0.668 0.000 1.250 20 P CA -0.258 62.416 63.100 -0.711 0.000 0.793 20 P CB 0.441 31.492 31.700 -1.083 0.000 1.011 21 S N -0.618 114.692 115.700 -0.651 0.000 2.859 21 S HA 0.229 4.698 4.470 -0.000 0.000 0.245 21 S C -0.332 174.162 174.600 -0.176 0.000 1.008 21 S CA -0.161 57.845 58.200 -0.324 0.000 1.089 21 S CB -1.415 61.705 63.200 -0.135 0.000 0.798 21 S HN 0.449 nan 8.310 nan 0.000 0.477 22 Y N -4.466 115.875 120.300 0.069 0.000 2.677 22 Y HA 0.695 5.244 4.550 -0.000 0.000 0.334 22 Y C -3.634 172.433 175.900 0.279 0.000 1.196 22 Y CA -3.407 54.769 58.100 0.126 0.000 1.059 22 Y CB -0.302 38.210 38.460 0.086 0.000 1.315 22 Y HN -0.187 nan 8.280 nan 0.000 0.455 23 P HA 0.165 nan 4.420 nan 0.000 0.266 23 P C -0.808 176.882 177.300 0.651 0.000 1.195 23 P CA 0.925 64.271 63.100 0.410 0.000 0.768 23 P CB 0.194 31.955 31.700 0.102 0.000 0.838 24 H N 1.413 120.816 119.070 0.555 0.000 2.981 24 H HA 0.542 5.098 4.556 -0.000 0.000 0.327 24 H C -0.891 174.642 175.328 0.343 0.000 1.342 24 H CA -1.097 55.245 56.048 0.491 0.000 1.123 24 H CB 0.701 30.674 29.762 0.353 0.000 1.851 24 H HN 0.290 nan 8.280 nan 0.000 0.531 25 I N -0.737 119.969 120.570 0.227 0.000 2.562 25 I HA 0.900 5.070 4.170 -0.000 0.000 0.301 25 I C -0.287 175.920 176.117 0.149 0.000 1.003 25 I CA -0.849 60.452 61.300 0.003 0.000 1.127 25 I CB 2.177 40.088 38.000 -0.149 0.000 1.304 25 I HN 0.796 nan 8.210 nan 0.000 0.446 26 G N 5.258 114.123 108.800 0.109 0.000 2.692 26 G HA2 0.573 4.533 3.960 -0.000 0.000 0.291 26 G HA3 0.573 4.533 3.960 -0.000 0.000 0.291 26 G C -1.333 173.621 174.900 0.090 0.000 1.423 26 G CA -0.684 44.493 45.100 0.129 0.000 0.843 26 G HN 0.484 nan 8.290 nan 0.000 0.486 27 I N 1.788 122.385 120.570 0.045 0.000 2.312 27 I HA 0.300 4.470 4.170 -0.000 0.000 0.290 27 I C -1.026 175.073 176.117 -0.028 0.000 1.008 27 I CA -0.723 60.596 61.300 0.033 0.000 1.226 27 I CB 1.328 39.319 38.000 -0.015 0.000 1.371 27 I HN 0.269 nan 8.210 nan 0.000 0.468 28 D N 7.356 127.792 120.400 0.061 0.000 2.392 28 D HA 0.363 5.003 4.640 -0.000 0.000 0.228 28 D C 0.044 176.403 176.300 0.100 0.000 1.074 28 D CA -0.227 53.807 54.000 0.057 0.000 0.838 28 D CB 2.129 43.048 40.800 0.197 0.000 1.067 28 D HN 0.168 nan 8.370 nan 0.000 0.511 29 I N 2.697 123.281 120.570 0.022 0.000 2.347 29 I HA 0.111 4.281 4.170 -0.000 0.000 0.283 29 I C 0.903 177.070 176.117 0.084 0.000 1.058 29 I CA -0.350 60.999 61.300 0.083 0.000 1.202 29 I CB 0.310 38.359 38.000 0.081 0.000 1.386 29 I HN 0.423 nan 8.210 nan 0.000 0.475 30 K N 1.825 122.332 120.400 0.180 0.000 3.274 30 K HA -0.197 4.123 4.320 -0.000 0.000 0.300 30 K C 0.217 176.854 176.600 0.063 0.000 1.230 30 K CA 0.920 57.327 56.287 0.200 0.000 0.884 30 K CB -0.926 31.645 32.500 0.119 0.000 1.242 30 K HN 0.642 nan 8.250 nan 0.000 0.467 31 S N -0.818 114.749 115.700 -0.222 0.000 2.537 31 S HA 0.304 4.773 4.470 -0.000 0.000 0.271 31 S C 0.212 174.120 174.600 -1.153 0.000 1.148 31 S CA -0.330 57.470 58.200 -0.667 0.000 0.868 31 S CB 2.289 65.306 63.200 -0.305 0.000 1.115 31 S HN 0.082 nan 8.310 nan 0.000 0.461 32 V N 3.900 122.978 119.914 -1.395 0.000 2.970 32 V HA 0.200 4.320 4.120 -0.000 0.000 0.260 32 V C 0.944 176.831 176.094 -0.344 0.000 1.100 32 V CA 1.279 63.057 62.300 -0.869 0.000 1.122 32 V CB -0.572 30.982 31.823 -0.449 0.000 0.721 32 V HN 0.727 nan 8.190 nan 0.000 0.483 33 R N 1.627 121.943 120.500 -0.307 0.000 2.325 33 R HA 0.259 4.599 4.340 -0.000 0.000 0.323 33 R C 0.455 176.663 176.300 -0.153 0.000 1.177 33 R CA -0.067 55.931 56.100 -0.171 0.000 1.018 33 R CB 0.376 30.589 30.300 -0.144 0.000 1.070 33 R HN 0.375 nan 8.270 nan 0.000 0.495 34 S N 2.470 118.108 115.700 -0.103 0.000 2.558 34 S HA -0.055 4.415 4.470 -0.000 0.000 0.291 34 S C 1.147 175.663 174.600 -0.139 0.000 1.306 34 S CA -0.113 58.032 58.200 -0.092 0.000 1.056 34 S CB 0.759 63.952 63.200 -0.013 0.000 0.836 34 S HN 0.440 nan 8.310 nan 0.000 0.504 35 K N 1.257 121.512 120.400 -0.241 0.000 2.228 35 K HA 0.158 4.478 4.320 -0.000 0.000 0.202 35 K C 0.506 176.944 176.600 -0.269 0.000 1.051 35 K CA 1.065 57.133 56.287 -0.365 0.000 0.960 35 K CB 0.099 32.061 32.500 -0.896 0.000 0.743 35 K HN 0.588 nan 8.250 nan 0.000 0.458 36 K N -0.561 119.727 120.400 -0.188 0.000 2.569 36 K HA 0.208 4.528 4.320 -0.000 0.000 0.259 36 K C -1.433 175.180 176.600 0.022 0.000 0.932 36 K CA -0.401 55.864 56.287 -0.036 0.000 0.833 36 K CB 1.410 33.936 32.500 0.044 0.000 1.340 36 K HN 0.028 nan 8.250 nan 0.000 0.429 37 T N -0.479 114.113 114.554 0.063 0.000 2.864 37 T HA 0.945 5.295 4.350 -0.000 0.000 0.289 37 T C -1.020 173.777 174.700 0.162 0.000 1.082 37 T CA -0.841 61.336 62.100 0.127 0.000 1.009 37 T CB 1.868 70.792 68.868 0.093 0.000 1.234 37 T HN 0.690 nan 8.240 nan 0.000 0.526 38 A N 0.781 123.744 122.820 0.238 0.000 2.540 38 A HA 0.672 4.992 4.320 -0.000 0.000 0.297 38 A C -0.578 177.213 177.584 0.346 0.000 1.056 38 A CA -0.990 51.188 52.037 0.235 0.000 0.700 38 A CB 1.353 20.454 19.000 0.168 0.000 1.280 38 A HN 1.071 nan 8.150 nan 0.000 0.398 39 K N 1.024 121.595 120.400 0.285 0.000 2.448 39 K HA 0.208 4.528 4.320 -0.000 0.000 0.278 39 K C -0.989 175.800 176.600 0.316 0.000 1.009 39 K CA 0.275 56.693 56.287 0.218 0.000 0.995 39 K CB 0.420 32.763 32.500 -0.262 0.000 0.917 39 K HN 0.678 nan 8.250 nan 0.000 0.481 40 W N 5.386 126.779 121.300 0.155 0.000 2.715 40 W HA 0.311 4.970 4.660 -0.001 0.000 0.331 40 W C -1.211 175.387 176.519 0.131 0.000 1.031 40 W CA -1.062 56.370 57.345 0.145 0.000 1.237 40 W CB 0.884 30.442 29.460 0.165 0.000 1.378 40 W HN 0.507 nan 8.180 nan 0.000 0.454 41 N N 7.244 125.934 118.700 -0.018 0.000 2.968 41 N HA 0.034 4.774 4.740 -0.000 0.000 0.271 41 N C 0.324 175.560 175.510 -0.456 0.000 1.174 41 N CA -0.086 52.843 53.050 -0.203 0.000 1.096 41 N CB 0.387 38.834 38.487 -0.067 0.000 1.403 41 N HN 0.456 nan 8.380 nan 0.000 0.522 42 M N 1.364 120.409 119.600 -0.924 0.000 2.251 42 M HA -0.057 4.423 4.480 -0.000 0.000 0.343 42 M C -0.348 175.641 176.300 -0.519 0.000 1.245 42 M CA 0.815 55.513 55.300 -1.004 0.000 1.061 42 M CB 0.282 32.155 32.600 -1.213 0.000 1.723 42 M HN 0.272 nan 8.290 nan 0.000 0.449 43 Q N 3.945 123.418 119.800 -0.545 0.000 2.425 43 Q HA 0.247 4.587 4.340 -0.000 0.000 0.254 43 Q C -0.611 175.214 176.000 -0.291 0.000 1.032 43 Q CA -0.593 54.874 55.803 -0.560 0.000 0.798 43 Q CB 0.906 29.068 28.738 -0.960 0.000 1.210 43 Q HN 0.593 nan 8.270 nan 0.000 0.491 44 N N 1.183 119.773 118.700 -0.182 0.000 2.411 44 N HA -0.039 4.700 4.740 -0.000 0.000 0.261 44 N C 0.894 176.374 175.510 -0.050 0.000 1.248 44 N CA 1.904 54.908 53.050 -0.076 0.000 0.885 44 N CB 0.679 39.118 38.487 -0.081 0.000 1.062 44 N HN 0.922 nan 8.380 nan 0.000 0.471 45 G N 2.462 111.272 108.800 0.017 0.000 2.199 45 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 45 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 45 G C 0.084 175.002 174.900 0.030 0.000 0.982 45 G CA 0.265 45.380 45.100 0.024 0.000 0.632 45 G HN 0.607 nan 8.290 nan 0.000 0.529 46 K N 0.051 120.465 120.400 0.023 0.000 2.118 46 K HA 0.616 4.936 4.320 -0.000 0.000 0.254 46 K C 0.121 176.834 176.600 0.187 0.000 0.961 46 K CA -0.808 55.512 56.287 0.055 0.000 0.876 46 K CB 2.451 34.904 32.500 -0.078 0.000 1.077 46 K HN -0.003 nan 8.250 nan 0.000 0.440 47 V N 2.251 122.238 119.914 0.120 0.000 2.455 47 V HA 0.247 4.367 4.120 -0.000 0.000 0.273 47 V C 0.659 176.658 176.094 -0.159 0.000 1.045 47 V CA -0.245 62.041 62.300 -0.025 0.000 0.976 47 V CB 0.883 32.691 31.823 -0.025 0.000 0.993 47 V HN 0.929 nan 8.190 nan 0.000 0.475 48 G N 3.454 111.778 108.800 -0.794 0.000 2.597 48 G HA2 0.715 4.675 3.960 -0.000 0.000 0.317 48 G HA3 0.715 4.675 3.960 -0.000 0.000 0.317 48 G C -0.712 173.555 174.900 -1.056 0.000 1.230 48 G CA -0.481 43.860 45.100 -1.266 0.000 0.996 48 G HN 0.575 nan 8.290 nan 0.000 0.490 49 T N -0.279 113.909 114.554 -0.609 0.000 2.916 49 T HA 0.662 5.012 4.350 -0.000 0.000 0.298 49 T C -0.424 174.077 174.700 -0.332 0.000 1.031 49 T CA -0.141 61.730 62.100 -0.382 0.000 0.993 49 T CB 1.720 70.417 68.868 -0.285 0.000 1.045 49 T HN 0.960 nan 8.240 nan 0.000 0.454 50 A N 2.765 125.241 122.820 -0.574 0.000 2.342 50 A HA 0.750 5.070 4.320 -0.000 0.000 0.323 50 A C -0.944 176.253 177.584 -0.645 0.000 1.125 50 A CA -0.723 50.926 52.037 -0.647 0.000 0.785 50 A CB 0.824 19.161 19.000 -1.105 0.000 1.221 50 A HN 0.901 nan 8.150 nan 0.000 0.463 51 H N 2.066 121.010 119.070 -0.211 0.000 2.589 51 H HA 0.477 5.032 4.556 -0.001 0.000 0.335 51 H C -1.353 173.925 175.328 -0.083 0.000 1.019 51 H CA -0.203 55.773 56.048 -0.120 0.000 1.213 51 H CB 1.560 31.272 29.762 -0.084 0.000 1.472 51 H HN 0.508 nan 8.280 nan 0.000 0.508 52 I N 5.120 125.714 120.570 0.040 0.000 2.433 52 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 52 I C 0.277 176.423 176.117 0.048 0.000 1.001 52 I CA -0.505 60.830 61.300 0.058 0.000 1.119 52 I CB 1.646 39.669 38.000 0.038 0.000 1.289 52 I HN 0.433 nan 8.210 nan 0.000 0.438 53 I N 3.031 123.598 120.570 -0.005 0.000 2.865 53 I HA 0.700 4.870 4.170 -0.000 0.000 0.302 53 I C -1.810 174.174 176.117 -0.221 0.000 1.140 53 I CA -1.006 60.211 61.300 -0.137 0.000 1.021 53 I CB 2.556 40.494 38.000 -0.104 0.000 1.233 53 I HN 0.628 nan 8.210 nan 0.000 0.427 54 Y N 3.674 123.618 120.300 -0.594 0.000 2.565 54 Y HA 0.536 5.086 4.550 -0.001 0.000 0.330 54 Y C -2.021 173.639 175.900 -0.400 0.000 1.150 54 Y CA -0.663 57.104 58.100 -0.555 0.000 1.055 54 Y CB 1.853 39.763 38.460 -0.917 0.000 1.337 54 Y HN 0.967 nan 8.280 nan 0.000 0.457 55 N N 0.561 118.642 118.700 -1.032 0.000 2.367 55 N HA 0.288 5.028 4.740 -0.000 0.000 0.278 55 N C -0.563 174.466 175.510 -0.801 0.000 1.117 55 N CA -0.185 52.481 53.050 -0.640 0.000 0.867 55 N CB 1.767 40.048 38.487 -0.342 0.000 1.649 55 N HN 0.482 nan 8.380 nan 0.000 0.479 56 S N 0.343 115.824 115.700 -0.365 0.000 2.474 56 S HA -0.085 4.384 4.470 -0.000 0.000 0.235 56 S C 1.358 175.856 174.600 -0.170 0.000 0.997 56 S CA 0.847 58.932 58.200 -0.191 0.000 0.949 56 S CB -0.496 62.710 63.200 0.009 0.000 0.766 56 S HN 0.368 nan 8.310 nan 0.000 0.517 57 V N 3.537 123.345 119.914 -0.177 0.000 2.237 57 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 57 V C 2.004 178.014 176.094 -0.140 0.000 1.046 57 V CA 2.187 64.410 62.300 -0.129 0.000 1.007 57 V CB -0.907 30.849 31.823 -0.113 0.000 0.638 57 V HN 0.767 nan 8.190 nan 0.000 0.445 58 D N -1.384 118.907 120.400 -0.183 0.000 2.388 58 D HA 0.081 4.721 4.640 -0.000 0.000 0.221 58 D C 0.505 176.696 176.300 -0.182 0.000 1.133 58 D CA -0.349 53.556 54.000 -0.157 0.000 0.831 58 D CB -0.632 40.089 40.800 -0.132 0.000 0.962 58 D HN 0.357 nan 8.370 nan 0.000 0.502 59 K N 0.489 120.740 120.400 -0.249 0.000 3.491 59 K HA -0.302 4.018 4.320 -0.000 0.000 0.271 59 K C -0.201 176.342 176.600 -0.095 0.000 0.852 59 K CA 0.391 56.556 56.287 -0.203 0.000 0.651 59 K CB -1.206 31.266 32.500 -0.047 0.000 1.568 59 K HN 0.391 nan 8.250 nan 0.000 0.452 60 R N 1.438 121.829 120.500 -0.182 0.000 2.476 60 R HA 0.314 4.654 4.340 -0.000 0.000 0.305 60 R C -1.328 175.027 176.300 0.091 0.000 0.965 60 R CA -0.948 55.140 56.100 -0.019 0.000 0.867 60 R CB 0.902 31.166 30.300 -0.059 0.000 1.176 60 R HN 0.148 nan 8.270 nan 0.000 0.447 61 L N 3.483 124.872 121.223 0.277 0.000 2.260 61 L HA 0.441 4.780 4.340 -0.000 0.000 0.289 61 L C -1.185 175.803 176.870 0.198 0.000 1.057 61 L CA 0.497 55.530 54.840 0.321 0.000 0.811 61 L CB 1.512 43.795 42.059 0.374 0.000 1.184 61 L HN 0.589 nan 8.230 nan 0.000 0.429 62 S N 3.527 119.302 115.700 0.125 0.000 2.566 62 S HA 0.974 5.444 4.470 -0.000 0.000 0.298 62 S C -0.781 173.871 174.600 0.087 0.000 1.083 62 S CA -0.395 57.860 58.200 0.091 0.000 0.978 62 S CB 1.857 65.079 63.200 0.036 0.000 1.073 62 S HN 0.929 nan 8.310 nan 0.000 0.491 63 A N 1.378 124.242 122.820 0.073 0.000 2.515 63 A HA 0.829 5.149 4.320 -0.000 0.000 0.298 63 A C -1.502 176.096 177.584 0.024 0.000 1.059 63 A CA -0.663 51.406 52.037 0.052 0.000 0.698 63 A CB 1.297 20.331 19.000 0.057 0.000 1.289 63 A HN 0.641 nan 8.150 nan 0.000 0.404 64 V N 1.228 121.150 119.914 0.015 0.000 2.686 64 V HA 0.640 4.760 4.120 -0.000 0.000 0.306 64 V C -0.731 175.348 176.094 -0.025 0.000 1.065 64 V CA -0.628 61.680 62.300 0.014 0.000 0.894 64 V CB 1.701 33.549 31.823 0.043 0.000 1.004 64 V HN 0.758 nan 8.190 nan 0.000 0.424 65 V N 3.479 123.357 119.914 -0.060 0.000 2.531 65 V HA 0.836 4.955 4.120 -0.000 0.000 0.301 65 V C -0.075 176.020 176.094 0.002 0.000 1.034 65 V CA -0.227 62.004 62.300 -0.114 0.000 0.865 65 V CB 2.032 33.649 31.823 -0.343 0.000 0.995 65 V HN 1.096 nan 8.190 nan 0.000 0.424 66 S N 3.762 119.431 115.700 -0.051 0.000 2.618 66 S HA 0.879 5.349 4.470 -0.000 0.000 0.277 66 S C -1.587 172.912 174.600 -0.168 0.000 1.138 66 S CA -0.817 57.385 58.200 0.002 0.000 0.844 66 S CB 2.039 65.270 63.200 0.052 0.000 1.127 66 S HN 0.415 nan 8.310 nan 0.000 0.474 67 Y N -0.163 120.189 120.300 0.087 0.000 2.545 67 Y HA 0.605 5.154 4.550 -0.000 0.000 0.348 67 Y C -2.691 173.225 175.900 0.026 0.000 1.002 67 Y CA -2.117 56.005 58.100 0.037 0.000 1.039 67 Y CB 1.672 40.162 38.460 0.051 0.000 1.271 67 Y HN 0.487 nan 8.280 nan 0.000 0.467 68 P HA 0.065 nan 4.420 nan 0.000 0.268 68 P C -0.732 176.623 177.300 0.093 0.000 1.205 68 P CA 0.273 63.433 63.100 0.100 0.000 0.771 68 P CB 0.336 32.079 31.700 0.073 0.000 0.858 69 N N -0.314 118.426 118.700 0.066 0.000 2.714 69 N HA -0.138 4.602 4.740 -0.000 0.000 0.253 69 N C -0.480 175.065 175.510 0.057 0.000 1.024 69 N CA 1.510 54.589 53.050 0.049 0.000 0.726 69 N CB -1.477 37.028 38.487 0.031 0.000 0.908 69 N HN 0.618 nan 8.380 nan 0.000 0.542 70 A N -0.733 122.138 122.820 0.084 0.000 2.608 70 A HA 0.554 4.874 4.320 -0.000 0.000 0.292 70 A C -1.089 176.563 177.584 0.112 0.000 1.066 70 A CA -0.811 51.285 52.037 0.099 0.000 0.676 70 A CB 1.306 20.393 19.000 0.146 0.000 1.277 70 A HN -0.002 nan 8.150 nan 0.000 0.413 71 D N 1.413 121.876 120.400 0.106 0.000 2.344 71 D HA 0.495 5.135 4.640 -0.000 0.000 0.244 71 D C 0.514 176.904 176.300 0.150 0.000 1.134 71 D CA 0.617 54.679 54.000 0.103 0.000 0.930 71 D CB 1.235 42.083 40.800 0.079 0.000 1.175 71 D HN 0.609 nan 8.370 nan 0.000 0.437 72 S N -0.486 115.288 115.700 0.123 0.000 2.565 72 S HA 0.768 5.238 4.470 -0.000 0.000 0.290 72 S C -0.312 174.371 174.600 0.137 0.000 1.150 72 S CA -1.050 57.232 58.200 0.136 0.000 1.058 72 S CB 1.882 65.133 63.200 0.086 0.000 1.032 72 S HN 0.484 nan 8.310 nan 0.000 0.510 73 A N 1.823 124.740 122.820 0.161 0.000 2.306 73 A HA 0.779 5.099 4.320 -0.000 0.000 0.314 73 A C 0.024 177.652 177.584 0.074 0.000 1.164 73 A CA -0.609 51.516 52.037 0.147 0.000 0.822 73 A CB 0.646 19.779 19.000 0.222 0.000 1.130 73 A HN 0.794 nan 8.150 nan 0.000 0.496 74 T N 0.609 115.206 114.554 0.073 0.000 2.909 74 T HA 0.612 4.962 4.350 -0.000 0.000 0.299 74 T C -1.313 173.429 174.700 0.069 0.000 1.073 74 T CA -0.418 61.714 62.100 0.054 0.000 0.999 74 T CB 1.594 70.490 68.868 0.046 0.000 1.098 74 T HN 1.197 nan 8.240 nan 0.000 0.477 75 V N 1.695 121.650 119.914 0.069 0.000 2.969 75 V HA 0.807 4.926 4.120 -0.000 0.000 0.304 75 V C -1.427 174.730 176.094 0.106 0.000 1.192 75 V CA -0.232 62.123 62.300 0.093 0.000 0.962 75 V CB 2.414 34.297 31.823 0.099 0.000 1.045 75 V HN 0.972 nan 8.190 nan 0.000 0.428 76 S N 4.452 120.229 115.700 0.130 0.000 2.595 76 S HA 0.862 5.331 4.470 -0.000 0.000 0.281 76 S C -1.971 172.778 174.600 0.250 0.000 1.117 76 S CA -0.503 57.788 58.200 0.152 0.000 0.873 76 S CB 2.010 65.266 63.200 0.094 0.000 1.108 76 S HN 0.945 nan 8.310 nan 0.000 0.477 77 Y N 1.057 121.403 120.300 0.077 0.000 2.390 77 Y HA 0.312 4.862 4.550 -0.001 0.000 0.324 77 Y C -1.899 174.053 175.900 0.088 0.000 1.151 77 Y CA -0.920 57.227 58.100 0.078 0.000 1.053 77 Y CB 0.967 39.480 38.460 0.090 0.000 1.277 77 Y HN 0.629 nan 8.280 nan 0.000 0.432 78 D N 4.501 124.645 120.400 -0.426 0.000 2.343 78 D HA 0.467 5.107 4.640 -0.000 0.000 0.255 78 D C -1.119 174.939 176.300 -0.403 0.000 1.187 78 D CA 0.589 54.405 54.000 -0.305 0.000 0.875 78 D CB 1.490 42.136 40.800 -0.256 0.000 1.136 78 D HN 0.351 nan 8.370 nan 0.000 0.469 79 V N 2.528 122.403 119.914 -0.064 0.000 2.852 79 V HA 0.210 4.329 4.120 -0.000 0.000 0.300 79 V C -1.808 174.376 176.094 0.150 0.000 1.205 79 V CA -0.879 61.446 62.300 0.041 0.000 0.940 79 V CB 2.386 34.334 31.823 0.209 0.000 1.047 79 V HN 0.411 nan 8.190 nan 0.000 0.429 80 D N 5.415 125.859 120.400 0.074 0.000 2.441 80 D HA 0.319 4.959 4.640 -0.000 0.000 0.221 80 D C 1.231 177.532 176.300 0.002 0.000 1.156 80 D CA -0.140 53.899 54.000 0.065 0.000 0.896 80 D CB 1.096 41.884 40.800 -0.020 0.000 1.028 80 D HN 0.582 nan 8.370 nan 0.000 0.509 81 L N 2.365 123.595 121.223 0.012 0.000 2.349 81 L HA -0.149 4.191 4.340 -0.000 0.000 0.220 81 L C 1.220 177.918 176.870 -0.286 0.000 1.130 81 L CA 0.657 55.437 54.840 -0.100 0.000 0.791 81 L CB -0.137 41.817 42.059 -0.174 0.000 0.918 81 L HN 0.319 nan 8.230 nan 0.000 0.444 82 D N 0.157 120.246 120.400 -0.519 0.000 2.144 82 D HA -0.147 4.493 4.640 -0.000 0.000 0.199 82 D C 1.682 177.582 176.300 -0.667 0.000 0.984 82 D CA 1.044 54.339 54.000 -1.175 0.000 0.834 82 D CB -0.235 40.002 40.800 -0.939 0.000 0.955 82 D HN 0.327 nan 8.370 nan 0.000 0.465 83 N N -0.212 118.308 118.700 -0.300 0.000 2.398 83 N HA 0.002 4.742 4.740 -0.000 0.000 0.188 83 N C 1.358 176.853 175.510 -0.026 0.000 1.122 83 N CA 0.126 53.100 53.050 -0.126 0.000 0.866 83 N CB 1.043 39.485 38.487 -0.075 0.000 0.970 83 N HN 0.133 nan 8.380 nan 0.000 0.462 84 V N -0.101 119.807 119.914 -0.010 0.000 3.013 84 V HA 0.244 4.364 4.120 -0.000 0.000 0.238 84 V C 0.808 176.978 176.094 0.126 0.000 1.161 84 V CA 0.438 62.777 62.300 0.065 0.000 1.170 84 V CB 0.514 32.381 31.823 0.073 0.000 0.917 84 V HN 0.009 nan 8.190 nan 0.000 0.478 85 L N 2.077 123.408 121.223 0.179 0.000 2.334 85 L HA 0.489 4.828 4.340 -0.000 0.000 0.272 85 L C -2.395 174.794 176.870 0.532 0.000 1.020 85 L CA -1.863 53.154 54.840 0.294 0.000 0.812 85 L CB 1.714 43.940 42.059 0.278 0.000 1.264 85 L HN 0.069 nan 8.230 nan 0.000 0.439 86 P HA 0.090 nan 4.420 nan 0.000 0.274 86 P C -0.030 177.313 177.300 0.071 0.000 1.246 86 P CA -0.325 62.952 63.100 0.294 0.000 0.795 86 P CB 0.966 32.765 31.700 0.166 0.000 1.006 87 E N 0.209 120.139 120.200 -0.451 0.000 2.097 87 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 87 E C -0.185 176.049 176.600 -0.610 0.000 1.000 87 E CA 1.510 57.233 56.400 -1.129 0.000 0.804 87 E CB -0.030 29.104 29.700 -0.942 0.000 0.740 87 E HN 0.487 nan 8.360 nan 0.000 0.454 88 W N 0.331 121.502 121.300 -0.216 0.000 2.478 88 W HA 0.346 5.005 4.660 -0.001 0.000 0.318 88 W C -0.186 176.300 176.519 -0.056 0.000 1.062 88 W CA -0.709 56.562 57.345 -0.124 0.000 1.210 88 W CB 1.218 30.577 29.460 -0.169 0.000 1.325 88 W HN -0.234 nan 8.180 nan 0.000 0.496 89 V N 0.280 120.299 119.914 0.175 0.000 3.103 89 V HA 0.694 4.814 4.120 -0.000 0.000 0.311 89 V C -0.845 175.292 176.094 0.071 0.000 1.322 89 V CA -1.824 60.534 62.300 0.096 0.000 1.063 89 V CB 2.166 34.014 31.823 0.043 0.000 1.090 89 V HN 0.513 nan 8.190 nan 0.000 0.462 90 R N -0.062 120.432 120.500 -0.009 0.000 2.686 90 R HA 0.815 5.154 4.340 -0.000 0.000 0.283 90 R C -1.270 174.903 176.300 -0.211 0.000 0.978 90 R CA -0.546 55.521 56.100 -0.055 0.000 0.897 90 R CB 2.348 32.616 30.300 -0.052 0.000 1.192 90 R HN 1.004 nan 8.270 nan 0.000 0.457 91 V N -0.721 119.041 119.914 -0.253 0.000 2.667 91 V HA 1.020 5.139 4.120 -0.000 0.000 0.308 91 V C 0.044 175.911 176.094 -0.378 0.000 1.048 91 V CA -0.356 61.664 62.300 -0.467 0.000 0.928 91 V CB 1.597 33.123 31.823 -0.495 0.000 1.004 91 V HN 0.911 nan 8.190 nan 0.000 0.444 92 G N 2.239 110.503 108.800 -0.893 0.000 2.619 92 G HA2 0.646 4.605 3.960 -0.000 0.000 0.305 92 G HA3 0.646 4.605 3.960 -0.000 0.000 0.305 92 G C -1.941 172.421 174.900 -0.896 0.000 1.330 92 G CA -1.004 43.664 45.100 -0.721 0.000 0.789 92 G HN 0.861 nan 8.290 nan 0.000 0.487 93 L N 0.359 121.244 121.223 -0.563 0.000 2.381 93 L HA 0.778 5.118 4.340 -0.000 0.000 0.268 93 L C -0.057 176.776 176.870 -0.061 0.000 0.997 93 L CA -0.833 53.740 54.840 -0.445 0.000 0.818 93 L CB 2.272 43.846 42.059 -0.809 0.000 1.310 93 L HN 0.582 nan 8.230 nan 0.000 0.416 94 S N 1.258 116.938 115.700 -0.034 0.000 2.599 94 S HA 0.970 5.440 4.470 -0.000 0.000 0.287 94 S C -1.314 173.213 174.600 -0.121 0.000 1.105 94 S CA -0.169 57.979 58.200 -0.086 0.000 0.899 94 S CB 2.066 65.132 63.200 -0.223 0.000 1.100 94 S HN 0.806 nan 8.310 nan 0.000 0.482 95 A N 1.499 124.252 122.820 -0.111 0.000 2.608 95 A HA 0.859 5.179 4.320 -0.000 0.000 0.292 95 A C -0.863 176.684 177.584 -0.062 0.000 1.066 95 A CA -0.286 51.706 52.037 -0.075 0.000 0.676 95 A CB 1.089 20.050 19.000 -0.064 0.000 1.277 95 A HN 1.723 nan 8.150 nan 0.000 0.413 96 S N -0.678 115.003 115.700 -0.032 0.000 2.588 96 S HA 0.912 5.381 4.470 -0.000 0.000 0.269 96 S C -0.525 174.071 174.600 -0.007 0.000 1.157 96 S CA 0.071 58.254 58.200 -0.030 0.000 0.824 96 S CB 1.388 64.564 63.200 -0.039 0.000 1.126 96 S HN 2.206 nan 8.310 nan 0.000 0.464 97 T N -1.871 112.672 114.554 -0.018 0.000 2.901 97 T HA 0.917 5.267 4.350 -0.000 0.000 0.293 97 T C 0.411 175.080 174.700 -0.051 0.000 1.084 97 T CA -0.238 61.853 62.100 -0.015 0.000 1.008 97 T CB 1.329 70.196 68.868 -0.003 0.000 1.170 97 T HN 1.307 nan 8.240 nan 0.000 0.509 98 G N -0.137 108.611 108.800 -0.085 0.000 3.324 98 G HA2 0.442 4.402 3.960 -0.000 0.000 0.188 98 G HA3 0.442 4.402 3.960 -0.000 0.000 0.188 98 G C 0.421 175.211 174.900 -0.183 0.000 1.384 98 G CA -0.184 44.836 45.100 -0.135 0.000 0.841 98 G HN 0.704 nan 8.290 nan 0.000 0.758 99 L N -0.560 120.479 121.223 -0.308 0.000 2.072 99 L HA 0.357 4.697 4.340 -0.000 0.000 0.205 99 L C 0.513 177.085 176.870 -0.497 0.000 1.079 99 L CA 0.964 55.536 54.840 -0.446 0.000 0.752 99 L CB -0.418 41.246 42.059 -0.658 0.000 0.906 99 L HN 0.311 nan 8.230 nan 0.000 0.436 100 Y N 0.356 120.563 120.300 -0.154 0.000 2.519 100 Y HA 0.536 5.085 4.550 -0.000 0.000 0.324 100 Y C 0.365 176.233 175.900 -0.054 0.000 1.214 100 Y CA -1.215 56.834 58.100 -0.086 0.000 1.260 100 Y CB 0.712 39.118 38.460 -0.088 0.000 1.311 100 Y HN -0.036 nan 8.280 nan 0.000 0.505 101 K N 0.265 120.774 120.400 0.182 0.000 2.466 101 K HA 0.649 4.969 4.320 -0.000 0.000 0.277 101 K C -1.624 175.045 176.600 0.115 0.000 1.039 101 K CA -0.840 55.511 56.287 0.106 0.000 0.904 101 K CB 2.788 35.325 32.500 0.061 0.000 1.506 101 K HN 0.842 nan 8.250 nan 0.000 0.441 102 E N -0.699 119.556 120.200 0.092 0.000 2.422 102 E HA 0.245 4.595 4.350 -0.000 0.000 0.280 102 E C -1.320 175.329 176.600 0.083 0.000 1.091 102 E CA -0.912 55.546 56.400 0.096 0.000 0.849 102 E CB 1.031 30.805 29.700 0.123 0.000 1.353 102 E HN 0.669 nan 8.360 nan 0.000 0.449 103 T N -0.614 113.994 114.554 0.090 0.000 2.889 103 T HA 0.428 4.778 4.350 -0.000 0.000 0.291 103 T C -0.230 174.533 174.700 0.105 0.000 0.995 103 T CA -0.714 61.434 62.100 0.081 0.000 1.092 103 T CB 0.229 69.146 68.868 0.081 0.000 0.954 103 T HN 0.493 nan 8.240 nan 0.000 0.506 104 N N 1.534 120.281 118.700 0.077 0.000 2.990 104 N HA 0.259 4.999 4.740 -0.000 0.000 0.288 104 N C -0.944 174.605 175.510 0.065 0.000 1.624 104 N CA -0.529 52.570 53.050 0.081 0.000 0.961 104 N CB 0.880 39.385 38.487 0.030 0.000 1.259 104 N HN 0.590 nan 8.380 nan 0.000 0.489 105 T N 1.462 116.085 114.554 0.115 0.000 2.780 105 T HA 0.294 4.644 4.350 -0.000 0.000 0.294 105 T C 0.219 175.009 174.700 0.150 0.000 0.949 105 T CA -0.173 61.985 62.100 0.097 0.000 1.074 105 T CB 0.943 69.877 68.868 0.109 0.000 0.910 105 T HN 0.117 nan 8.240 nan 0.000 0.501 106 I N 4.738 125.350 120.570 0.069 0.000 2.330 106 I HA 0.214 4.384 4.170 -0.000 0.000 0.289 106 I C 0.485 176.739 176.117 0.228 0.000 1.001 106 I CA -0.616 60.770 61.300 0.144 0.000 1.193 106 I CB 1.308 39.291 38.000 -0.028 0.000 1.345 106 I HN 0.529 nan 8.210 nan 0.000 0.461 107 L N 4.548 125.965 121.223 0.324 0.000 2.307 107 L HA 0.091 4.431 4.340 -0.000 0.000 0.211 107 L C 0.883 178.037 176.870 0.474 0.000 1.099 107 L CA 0.803 55.850 54.840 0.346 0.000 0.816 107 L CB -0.261 41.931 42.059 0.221 0.000 0.952 107 L HN 0.804 nan 8.230 nan 0.000 0.455 108 S N -3.037 112.981 115.700 0.530 0.000 2.567 108 S HA 0.545 5.015 4.470 -0.000 0.000 0.270 108 S C -2.021 173.002 174.600 0.705 0.000 1.152 108 S CA -0.817 57.697 58.200 0.523 0.000 0.835 108 S CB 1.678 65.061 63.200 0.307 0.000 1.115 108 S HN 0.087 nan 8.310 nan 0.000 0.459 109 W N 2.121 123.700 121.300 0.464 0.000 3.624 109 W HA 0.690 5.350 4.660 0.000 0.000 0.312 109 W C -1.527 175.227 176.519 0.392 0.000 1.203 109 W CA -0.135 57.511 57.345 0.501 0.000 1.225 109 W CB 1.447 31.296 29.460 0.648 0.000 1.321 109 W HN 1.407 nan 8.180 nan 0.000 0.506 110 S N 4.644 120.499 115.700 0.258 0.000 2.564 110 S HA 0.885 5.355 4.470 -0.000 0.000 0.274 110 S C -1.718 172.671 174.600 -0.351 0.000 1.124 110 S CA -0.641 57.416 58.200 -0.239 0.000 0.869 110 S CB 2.648 65.798 63.200 -0.084 0.000 1.105 110 S HN 0.741 nan 8.310 nan 0.000 0.472 111 F N 0.625 119.922 119.950 -1.089 0.000 2.608 111 F HA 0.723 5.250 4.527 -0.001 0.000 0.309 111 F C -1.273 174.190 175.800 -0.562 0.000 1.103 111 F CA 0.018 57.522 58.000 -0.827 0.000 0.954 111 F CB 2.210 40.462 39.000 -1.246 0.000 1.267 111 F HN 0.775 nan 8.300 nan 0.000 0.444 112 T N 3.226 117.213 114.554 -0.944 0.000 2.952 112 T HA 0.557 4.906 4.350 -0.000 0.000 0.305 112 T C -1.521 172.737 174.700 -0.735 0.000 1.064 112 T CA -0.787 60.987 62.100 -0.544 0.000 1.008 112 T CB 1.601 70.341 68.868 -0.214 0.000 1.078 112 T HN 0.631 nan 8.240 nan 0.000 0.459 113 S N 2.530 118.012 115.700 -0.363 0.000 2.547 113 S HA 0.745 5.215 4.470 -0.000 0.000 0.281 113 S C -1.625 172.964 174.600 -0.019 0.000 1.118 113 S CA -0.797 57.325 58.200 -0.130 0.000 0.947 113 S CB 0.801 64.054 63.200 0.089 0.000 1.053 113 S HN 0.607 nan 8.310 nan 0.000 0.482 114 K N 3.175 123.582 120.400 0.011 0.000 2.498 114 K HA 0.530 4.849 4.320 -0.000 0.000 0.254 114 K C -1.561 175.045 176.600 0.011 0.000 0.933 114 K CA -0.697 55.591 56.287 0.002 0.000 0.806 114 K CB 2.063 34.547 32.500 -0.026 0.000 1.301 114 K HN 0.540 nan 8.250 nan 0.000 0.432 115 L N 3.647 124.863 121.223 -0.010 0.000 2.388 115 L HA 0.334 4.674 4.340 -0.000 0.000 0.267 115 L C -0.678 176.182 176.870 -0.018 0.000 0.995 115 L CA -0.961 53.861 54.840 -0.029 0.000 0.864 115 L CB 1.098 43.093 42.059 -0.108 0.000 1.216 115 L HN 0.311 nan 8.230 nan 0.000 0.430 116 K N 2.317 122.712 120.400 -0.007 0.000 2.267 116 K HA 0.359 4.679 4.320 -0.000 0.000 0.282 116 K C -0.039 176.564 176.600 0.006 0.000 1.078 116 K CA -0.206 56.081 56.287 -0.000 0.000 0.903 116 K CB 1.824 34.322 32.500 -0.004 0.000 1.111 116 K HN 0.313 nan 8.250 nan 0.000 0.475 117 S N 1.474 117.182 115.700 0.013 0.000 2.645 117 S HA 0.057 4.527 4.470 -0.000 0.000 0.266 117 S C 1.461 176.076 174.600 0.025 0.000 1.258 117 S CA -0.636 57.575 58.200 0.018 0.000 0.990 117 S CB 0.701 63.914 63.200 0.023 0.000 0.967 117 S HN 0.728 nan 8.310 nan 0.000 0.556 118 N N 0.831 119.546 118.700 0.025 0.000 2.166 118 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 118 N C -0.132 175.391 175.510 0.022 0.000 1.019 118 N CA 0.661 53.725 53.050 0.023 0.000 0.856 118 N CB -0.078 38.423 38.487 0.024 0.000 0.993 118 N HN 0.391 nan 8.380 nan 0.000 0.426 119 S N 0.929 116.645 115.700 0.027 0.000 2.465 119 S HA -0.010 4.460 4.470 -0.000 0.000 0.280 119 S C 0.160 174.780 174.600 0.034 0.000 1.232 119 S CA -0.148 58.066 58.200 0.025 0.000 1.066 119 S CB 0.983 64.202 63.200 0.030 0.000 0.929 119 S HN 0.274 nan 8.310 nan 0.000 0.494 120 T N 3.326 117.888 114.554 0.014 0.000 2.866 120 T HA -0.056 4.294 4.350 -0.000 0.000 0.293 120 T C 0.671 175.430 174.700 0.099 0.000 1.005 120 T CA 0.750 62.861 62.100 0.018 0.000 1.162 120 T CB -0.514 68.299 68.868 -0.090 0.000 0.968 120 T HN 0.898 nan 8.240 nan 0.000 0.530 121 H N 0.881 119.951 119.070 0.001 0.000 3.022 121 H HA -0.132 4.424 4.556 0.000 0.000 0.258 121 H C -0.055 175.276 175.328 0.005 0.000 1.212 121 H CA 0.552 56.601 56.048 0.001 0.000 1.126 121 H CB -0.908 28.855 29.762 0.002 0.000 1.267 121 H HN 0.573 nan 8.280 nan 0.000 0.345 122 E N 1.551 121.818 120.200 0.113 0.000 2.427 122 E HA 0.173 4.522 4.350 -0.000 0.000 0.259 122 E C -0.527 176.099 176.600 0.043 0.000 1.267 122 E CA -0.026 56.416 56.400 0.069 0.000 1.425 122 E CB 0.535 30.270 29.700 0.058 0.000 1.482 122 E HN 0.192 nan 8.360 nan 0.000 0.460 123 T N 1.366 115.937 114.554 0.029 0.000 2.845 123 T HA 0.404 4.754 4.350 -0.000 0.000 0.288 123 T C -0.182 174.530 174.700 0.019 0.000 0.980 123 T CA -0.718 61.389 62.100 0.012 0.000 1.071 123 T CB 0.654 69.516 68.868 -0.010 0.000 0.941 123 T HN 0.121 nan 8.240 nan 0.000 0.487 124 N N 1.348 120.059 118.700 0.019 0.000 2.372 124 N HA 0.741 5.481 4.740 -0.000 0.000 0.291 124 N C -0.991 174.539 175.510 0.034 0.000 1.024 124 N CA -0.505 52.568 53.050 0.039 0.000 0.873 124 N CB 1.804 40.319 38.487 0.047 0.000 1.206 124 N HN 0.831 nan 8.380 nan 0.000 0.486 125 A N 1.128 123.980 122.820 0.053 0.000 2.539 125 A HA 0.788 5.108 4.320 -0.000 0.000 0.296 125 A C -1.821 175.820 177.584 0.095 0.000 1.073 125 A CA -0.510 51.558 52.037 0.051 0.000 0.700 125 A CB 1.244 20.253 19.000 0.014 0.000 1.296 125 A HN 0.538 nan 8.150 nan 0.000 0.405 126 L N 1.091 122.379 121.223 0.107 0.000 2.431 126 L HA 0.845 5.184 4.340 -0.000 0.000 0.266 126 L C -1.217 175.729 176.870 0.128 0.000 0.978 126 L CA -0.074 54.864 54.840 0.163 0.000 0.822 126 L CB 2.139 44.352 42.059 0.258 0.000 1.310 126 L HN 0.984 nan 8.230 nan 0.000 0.409 127 H N 4.052 123.112 119.070 -0.015 0.000 2.966 127 H HA 0.669 5.225 4.556 -0.001 0.000 0.347 127 H C -1.866 173.379 175.328 -0.138 0.000 1.048 127 H CA -0.616 55.340 56.048 -0.153 0.000 1.295 127 H CB 1.226 30.899 29.762 -0.149 0.000 1.744 127 H HN 0.526 nan 8.280 nan 0.000 0.513 128 F N 3.086 122.462 119.950 -0.956 0.000 2.603 128 F HA 0.701 5.228 4.527 -0.001 0.000 0.317 128 F C -1.533 173.600 175.800 -1.112 0.000 1.066 128 F CA -1.382 56.007 58.000 -1.019 0.000 0.941 128 F CB 1.951 40.272 39.000 -1.131 0.000 1.291 128 F HN 0.569 nan 8.300 nan 0.000 0.472 129 M N 3.491 122.671 119.600 -0.700 0.000 2.255 129 M HA 0.524 5.004 4.480 -0.000 0.000 0.275 129 M C -2.585 173.415 176.300 -0.500 0.000 1.050 129 M CA -0.261 54.745 55.300 -0.490 0.000 0.978 129 M CB 1.540 33.972 32.600 -0.280 0.000 1.761 129 M HN 0.688 nan 8.290 nan 0.000 0.479 130 F N 3.957 123.861 119.950 -0.078 0.000 2.402 130 F HA 0.447 4.974 4.527 0.000 0.000 0.355 130 F C 0.884 176.545 175.800 -0.232 0.000 1.123 130 F CA -0.556 57.283 58.000 -0.268 0.000 1.021 130 F CB 1.056 39.712 39.000 -0.575 0.000 1.160 130 F HN 0.593 nan 8.300 nan 0.000 0.451 131 N N 2.109 120.789 118.700 -0.034 0.000 2.205 131 N HA 0.025 4.764 4.740 -0.000 0.000 0.201 131 N C -0.657 174.853 175.510 -0.000 0.000 1.128 131 N CA 0.273 53.334 53.050 0.017 0.000 0.867 131 N CB 0.623 39.128 38.487 0.031 0.000 0.996 131 N HN 0.798 nan 8.380 nan 0.000 0.503 132 Q N -0.774 118.952 119.800 -0.124 0.000 2.468 132 Q HA 0.302 4.642 4.340 -0.000 0.000 0.263 132 Q C -1.796 174.097 176.000 -0.179 0.000 0.979 132 Q CA -0.697 55.082 55.803 -0.041 0.000 0.932 132 Q CB 0.385 29.151 28.738 0.046 0.000 1.462 132 Q HN -0.193 nan 8.270 nan 0.000 0.403 133 F N 0.950 120.968 119.950 0.114 0.000 2.422 133 F HA 0.619 5.147 4.527 0.001 0.000 0.333 133 F C 0.365 176.196 175.800 0.051 0.000 1.095 133 F CA -0.447 57.591 58.000 0.063 0.000 1.038 133 F CB 2.220 41.225 39.000 0.008 0.000 1.156 133 F HN 0.558 nan 8.300 nan 0.000 0.483 134 S N 1.242 117.064 115.700 0.202 0.000 2.687 134 S HA 0.248 4.718 4.470 -0.000 0.000 0.283 134 S C 1.078 175.741 174.600 0.105 0.000 1.170 134 S CA -0.952 57.323 58.200 0.125 0.000 1.008 134 S CB 1.703 64.957 63.200 0.090 0.000 1.026 134 S HN 0.669 nan 8.310 nan 0.000 0.541 135 K N 0.380 120.823 120.400 0.071 0.000 2.147 135 K HA -0.069 4.251 4.320 -0.000 0.000 0.205 135 K C -0.040 176.582 176.600 0.037 0.000 1.049 135 K CA 1.231 57.548 56.287 0.049 0.000 0.936 135 K CB 0.159 32.681 32.500 0.037 0.000 0.722 135 K HN 0.465 nan 8.250 nan 0.000 0.446 136 D N 0.509 120.932 120.400 0.038 0.000 2.432 136 D HA 0.062 4.702 4.640 -0.000 0.000 0.265 136 D C -1.536 174.783 176.300 0.032 0.000 1.160 136 D CA -0.333 53.681 54.000 0.025 0.000 0.911 136 D CB 1.067 41.876 40.800 0.014 0.000 1.052 136 D HN -0.095 nan 8.370 nan 0.000 0.508 137 Q N 2.783 122.605 119.800 0.038 0.000 2.571 137 Q HA 0.209 4.549 4.340 -0.000 0.000 0.222 137 Q C 0.680 176.689 176.000 0.015 0.000 1.167 137 Q CA -0.154 55.678 55.803 0.047 0.000 0.966 137 Q CB 0.626 29.404 28.738 0.067 0.000 1.274 137 Q HN 0.220 nan 8.270 nan 0.000 0.552 138 K N 1.222 121.613 120.400 -0.014 0.000 2.442 138 K HA -0.095 4.225 4.320 -0.000 0.000 0.198 138 K C 0.066 176.570 176.600 -0.160 0.000 1.042 138 K CA 1.122 57.360 56.287 -0.082 0.000 0.958 138 K CB 0.388 32.816 32.500 -0.121 0.000 0.766 138 K HN 0.588 nan 8.250 nan 0.000 0.474 139 D N -0.032 120.320 120.400 -0.079 0.000 2.342 139 D HA 0.034 4.674 4.640 -0.000 0.000 0.221 139 D C 0.156 176.424 176.300 -0.052 0.000 1.101 139 D CA 0.046 53.965 54.000 -0.135 0.000 0.837 139 D CB 0.068 40.849 40.800 -0.030 0.000 0.938 139 D HN 0.025 nan 8.370 nan 0.000 0.508 140 L N 0.379 121.621 121.223 0.031 0.000 2.362 140 L HA 0.492 4.832 4.340 -0.000 0.000 0.271 140 L C -0.380 176.534 176.870 0.074 0.000 1.002 140 L CA -1.088 53.780 54.840 0.046 0.000 0.818 140 L CB 2.635 44.699 42.059 0.010 0.000 1.298 140 L HN -0.186 nan 8.230 nan 0.000 0.420 141 I N 4.023 124.615 120.570 0.036 0.000 2.328 141 I HA 0.304 4.473 4.170 -0.000 0.000 0.287 141 I C -0.476 175.638 176.117 -0.005 0.000 1.012 141 I CA -0.348 60.952 61.300 0.000 0.000 1.195 141 I CB 1.169 39.116 38.000 -0.088 0.000 1.350 141 I HN 0.311 nan 8.210 nan 0.000 0.464 142 L N 7.239 128.456 121.223 -0.010 0.000 2.275 142 L HA 0.439 4.779 4.340 -0.000 0.000 0.288 142 L C -0.176 176.675 176.870 -0.032 0.000 1.046 142 L CA -0.397 54.427 54.840 -0.026 0.000 0.805 142 L CB 0.954 42.993 42.059 -0.033 0.000 1.193 142 L HN 0.578 nan 8.230 nan 0.000 0.426 143 Q N 1.523 121.300 119.800 -0.038 0.000 2.399 143 Q HA 0.669 5.009 4.340 -0.000 0.000 0.276 143 Q C 0.464 176.431 176.000 -0.054 0.000 1.098 143 Q CA -0.261 55.515 55.803 -0.045 0.000 0.827 143 Q CB 2.464 31.174 28.738 -0.047 0.000 1.386 143 Q HN 0.798 nan 8.270 nan 0.000 0.443 144 G N 1.652 110.419 108.800 -0.054 0.000 2.550 144 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.277 144 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.277 144 G C -0.271 174.599 174.900 -0.049 0.000 1.190 144 G CA 0.214 45.280 45.100 -0.056 0.000 0.971 144 G HN 0.751 nan 8.290 nan 0.000 0.559 145 D N 1.968 122.338 120.400 -0.050 0.000 2.336 145 D HA 0.444 5.084 4.640 -0.000 0.000 0.228 145 D C 1.263 177.534 176.300 -0.050 0.000 1.120 145 D CA 0.826 54.799 54.000 -0.044 0.000 0.839 145 D CB -0.157 40.619 40.800 -0.040 0.000 0.932 145 D HN 0.861 nan 8.370 nan 0.000 0.509 146 A N 1.158 123.943 122.820 -0.059 0.000 2.488 146 A HA 0.448 4.768 4.320 -0.000 0.000 0.249 146 A C 0.784 178.328 177.584 -0.067 0.000 1.083 146 A CA 0.035 52.028 52.037 -0.074 0.000 0.768 146 A CB 0.136 19.084 19.000 -0.086 0.000 1.017 146 A HN 0.168 nan 8.150 nan 0.000 0.496 147 T N -0.567 113.941 114.554 -0.077 0.000 2.900 147 T HA 0.789 5.139 4.350 -0.000 0.000 0.303 147 T C -0.253 174.398 174.700 -0.082 0.000 1.142 147 T CA -0.041 62.023 62.100 -0.061 0.000 1.007 147 T CB 1.543 70.389 68.868 -0.037 0.000 1.156 147 T HN 1.205 nan 8.240 nan 0.000 0.490 148 T N -2.198 112.324 114.554 -0.053 0.000 2.910 148 T HA 0.817 5.166 4.350 -0.000 0.000 0.287 148 T C 1.135 175.850 174.700 0.024 0.000 1.050 148 T CA -0.059 62.020 62.100 -0.034 0.000 1.011 148 T CB 1.160 70.031 68.868 0.006 0.000 1.195 148 T HN 2.092 nan 8.240 nan 0.000 0.540 149 G N 0.423 109.268 108.800 0.075 0.000 2.399 149 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 149 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 149 G C 0.393 175.334 174.900 0.069 0.000 1.096 149 G CA -0.013 45.133 45.100 0.077 0.000 0.650 149 G HN 1.180 nan 8.290 nan 0.000 0.512 150 T N 2.787 117.370 114.554 0.049 0.000 2.734 150 T HA 0.397 4.747 4.350 -0.000 0.000 0.269 150 T C 0.598 175.337 174.700 0.066 0.000 0.964 150 T CA 1.071 63.198 62.100 0.045 0.000 1.226 150 T CB 0.163 69.048 68.868 0.028 0.000 0.910 150 T HN 0.530 nan 8.240 nan 0.000 0.534 151 D N 2.217 122.658 120.400 0.068 0.000 3.059 151 D HA -0.190 4.450 4.640 -0.000 0.000 0.220 151 D C 1.242 177.608 176.300 0.110 0.000 1.169 151 D CA 1.929 55.976 54.000 0.079 0.000 0.902 151 D CB -1.443 39.402 40.800 0.074 0.000 1.116 151 D HN 1.114 nan 8.370 nan 0.000 0.417 152 G N -0.940 107.938 108.800 0.130 0.000 2.143 152 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.248 152 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.248 152 G C 0.111 175.193 174.900 0.303 0.000 0.991 152 G CA 0.343 45.557 45.100 0.190 0.000 0.689 152 G HN 0.444 nan 8.290 nan 0.000 0.522 153 N N -0.734 118.096 118.700 0.216 0.000 2.459 153 N HA 0.694 5.434 4.740 -0.000 0.000 0.288 153 N C -0.521 174.968 175.510 -0.036 0.000 1.186 153 N CA -0.762 52.398 53.050 0.183 0.000 0.917 153 N CB 1.684 40.238 38.487 0.111 0.000 1.219 153 N HN 0.282 nan 8.380 nan 0.000 0.525 154 L N 1.079 122.109 121.223 -0.321 0.000 2.280 154 L HA 0.370 4.710 4.340 -0.000 0.000 0.287 154 L C -0.524 176.201 176.870 -0.241 0.000 1.023 154 L CA -0.197 54.334 54.840 -0.514 0.000 0.819 154 L CB 0.528 41.942 42.059 -1.075 0.000 1.212 154 L HN 0.311 nan 8.230 nan 0.000 0.420 155 E N 6.169 126.276 120.200 -0.155 0.000 2.055 155 E HA 0.176 4.526 4.350 -0.000 0.000 0.274 155 E C 0.804 177.345 176.600 -0.099 0.000 0.949 155 E CA -0.186 56.162 56.400 -0.086 0.000 0.775 155 E CB 1.569 31.242 29.700 -0.044 0.000 1.097 155 E HN 0.770 nan 8.360 nan 0.000 0.404 156 L N 1.474 122.638 121.223 -0.099 0.000 2.093 156 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 156 L C 1.389 178.217 176.870 -0.070 0.000 1.085 156 L CA 1.221 56.000 54.840 -0.102 0.000 0.755 156 L CB -0.235 41.757 42.059 -0.112 0.000 0.904 156 L HN 0.414 nan 8.230 nan 0.000 0.435 157 T N -3.055 111.472 114.554 -0.045 0.000 2.942 157 T HA 0.388 4.738 4.350 -0.000 0.000 0.289 157 T C -0.194 174.492 174.700 -0.022 0.000 1.044 157 T CA -0.928 61.153 62.100 -0.033 0.000 1.023 157 T CB 2.121 70.977 68.868 -0.020 0.000 1.123 157 T HN -0.012 nan 8.240 nan 0.000 0.512 158 R N 0.966 121.454 120.500 -0.020 0.000 2.484 158 R HA 0.440 4.780 4.340 -0.000 0.000 0.293 158 R C -0.279 176.020 176.300 -0.002 0.000 1.023 158 R CA -0.294 55.798 56.100 -0.014 0.000 1.037 158 R CB -0.274 30.017 30.300 -0.016 0.000 0.951 158 R HN 0.693 nan 8.270 nan 0.000 0.418 159 V N 2.064 121.979 119.914 0.001 0.000 2.656 159 V HA 0.562 4.682 4.120 -0.000 0.000 0.307 159 V C 0.058 176.156 176.094 0.008 0.000 1.051 159 V CA -0.754 61.552 62.300 0.010 0.000 0.893 159 V CB 1.712 33.545 31.823 0.017 0.000 0.999 159 V HN 0.937 nan 8.190 nan 0.000 0.426 160 S N 3.029 118.735 115.700 0.010 0.000 2.617 160 S HA 0.192 4.662 4.470 -0.000 0.000 0.259 160 S C 1.475 176.082 174.600 0.011 0.000 1.301 160 S CA 0.193 58.398 58.200 0.009 0.000 0.984 160 S CB 0.907 64.112 63.200 0.010 0.000 0.954 160 S HN 1.796 nan 8.310 nan 0.000 0.572 161 S N 1.145 116.851 115.700 0.010 0.000 2.399 161 S HA -0.219 4.251 4.470 -0.000 0.000 0.231 161 S C 1.271 175.880 174.600 0.014 0.000 1.022 161 S CA 1.199 59.406 58.200 0.012 0.000 0.983 161 S CB -1.184 62.022 63.200 0.010 0.000 0.803 161 S HN 0.957 nan 8.310 nan 0.000 0.480 162 N N 1.145 119.853 118.700 0.014 0.000 2.461 162 N HA 0.310 5.050 4.740 -0.000 0.000 0.188 162 N C 1.150 176.672 175.510 0.019 0.000 1.134 162 N CA 0.616 53.676 53.050 0.016 0.000 0.878 162 N CB -0.344 38.152 38.487 0.014 0.000 0.972 162 N HN 0.552 nan 8.380 nan 0.000 0.456 163 G N -1.431 107.381 108.800 0.020 0.000 2.175 163 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.244 163 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.244 163 G C -0.225 174.690 174.900 0.027 0.000 0.982 163 G CA 0.184 45.299 45.100 0.025 0.000 0.641 163 G HN 0.400 nan 8.290 nan 0.000 0.527 164 S N 3.301 119.015 115.700 0.023 0.000 2.499 164 S HA 0.518 4.988 4.470 -0.000 0.000 0.275 164 S C -1.624 172.991 174.600 0.025 0.000 1.257 164 S CA -0.601 57.614 58.200 0.026 0.000 1.050 164 S CB 1.768 64.982 63.200 0.023 0.000 0.937 164 S HN 0.414 nan 8.310 nan 0.000 0.490 165 P HA 0.114 nan 4.420 nan 0.000 0.271 165 P C -0.992 176.323 177.300 0.025 0.000 1.218 165 P CA -0.440 62.679 63.100 0.031 0.000 0.780 165 P CB 0.579 32.306 31.700 0.045 0.000 0.901 166 Q N 0.905 120.714 119.800 0.014 0.000 2.301 166 Q HA 0.547 4.887 4.340 -0.000 0.000 0.267 166 Q C 0.598 176.597 176.000 -0.002 0.000 1.035 166 Q CA -0.730 55.075 55.803 0.004 0.000 0.856 166 Q CB 1.882 30.617 28.738 -0.004 0.000 1.337 166 Q HN 0.522 nan 8.270 nan 0.000 0.450 167 G N -0.189 108.603 108.800 -0.014 0.000 2.557 167 G HA2 0.300 4.260 3.960 -0.000 0.000 0.292 167 G HA3 0.300 4.260 3.960 -0.000 0.000 0.292 167 G C -0.181 174.693 174.900 -0.043 0.000 1.237 167 G CA -0.443 44.637 45.100 -0.033 0.000 0.978 167 G HN 0.630 nan 8.290 nan 0.000 0.498 168 S N -1.764 113.901 115.700 -0.058 0.000 3.581 168 S HA -0.175 4.295 4.470 -0.000 0.000 0.354 168 S C 0.430 175.003 174.600 -0.046 0.000 1.059 168 S CA 1.026 59.192 58.200 -0.057 0.000 1.060 168 S CB -1.482 61.684 63.200 -0.057 0.000 0.908 168 S HN 1.027 nan 8.310 nan 0.000 0.475 169 S N -0.371 115.304 115.700 -0.041 0.000 2.568 169 S HA 0.846 5.315 4.470 -0.000 0.000 0.302 169 S C -0.593 173.980 174.600 -0.045 0.000 1.082 169 S CA -0.154 58.023 58.200 -0.039 0.000 1.009 169 S CB 2.074 65.257 63.200 -0.029 0.000 1.069 169 S HN 0.863 nan 8.310 nan 0.000 0.500 170 V N 2.711 122.594 119.914 -0.052 0.000 2.891 170 V HA 0.910 5.030 4.120 -0.000 0.000 0.304 170 V C -0.353 175.699 176.094 -0.071 0.000 1.171 170 V CA 0.424 62.684 62.300 -0.066 0.000 0.943 170 V CB 1.561 33.339 31.823 -0.076 0.000 1.037 170 V HN 1.178 nan 8.190 nan 0.000 0.427 171 G N 5.126 113.877 108.800 -0.082 0.000 2.720 171 G HA2 0.791 4.751 3.960 -0.000 0.000 0.295 171 G HA3 0.791 4.751 3.960 -0.000 0.000 0.295 171 G C -1.734 173.112 174.900 -0.091 0.000 1.437 171 G CA -0.862 44.189 45.100 -0.081 0.000 0.886 171 G HN 0.836 nan 8.290 nan 0.000 0.509 172 R N -0.868 119.588 120.500 -0.075 0.000 2.799 172 R HA 0.836 5.176 4.340 -0.000 0.000 0.270 172 R C -1.064 175.213 176.300 -0.038 0.000 1.010 172 R CA -0.841 55.235 56.100 -0.041 0.000 0.916 172 R CB 2.613 32.918 30.300 0.008 0.000 1.228 172 R HN 0.927 nan 8.270 nan 0.000 0.469 173 A N 1.865 124.667 122.820 -0.030 0.000 2.414 173 A HA 0.596 4.916 4.320 -0.000 0.000 0.286 173 A C -1.562 176.047 177.584 0.041 0.000 1.073 173 A CA -0.547 51.478 52.037 -0.020 0.000 0.727 173 A CB 0.690 19.642 19.000 -0.081 0.000 1.215 173 A HN 0.370 nan 8.150 nan 0.000 0.430 174 L N 1.949 123.216 121.223 0.074 0.000 2.334 174 L HA 0.612 4.952 4.340 -0.000 0.000 0.273 174 L C -0.127 176.832 176.870 0.149 0.000 1.013 174 L CA -0.479 54.411 54.840 0.082 0.000 0.816 174 L CB 1.277 43.330 42.059 -0.010 0.000 1.278 174 L HN 0.681 nan 8.230 nan 0.000 0.431 175 F N 0.834 120.786 119.950 0.003 0.000 2.484 175 F HA 0.063 4.589 4.527 -0.001 0.000 0.360 175 F C 1.094 176.854 175.800 -0.066 0.000 1.101 175 F CA 0.020 57.924 58.000 -0.159 0.000 1.251 175 F CB 0.463 39.187 39.000 -0.460 0.000 1.132 175 F HN 0.472 nan 8.300 nan 0.000 0.570 176 Y N 4.207 124.002 120.300 -0.842 0.000 2.114 176 Y HA -0.060 4.490 4.550 0.000 0.000 0.282 176 Y C 1.286 176.913 175.900 -0.454 0.000 1.165 176 Y CA 1.658 59.403 58.100 -0.592 0.000 1.148 176 Y CB -0.500 37.609 38.460 -0.585 0.000 0.972 176 Y HN 0.586 nan 8.280 nan 0.000 0.504 177 A N 0.827 123.397 122.820 -0.417 0.000 2.363 177 A HA 0.380 4.700 4.320 -0.000 0.000 0.270 177 A C -2.443 175.229 177.584 0.147 0.000 1.121 177 A CA -1.428 50.598 52.037 -0.019 0.000 0.800 177 A CB -0.259 18.824 19.000 0.139 0.000 1.052 177 A HN 0.150 nan 8.150 nan 0.000 0.493 178 P HA 0.281 nan 4.420 nan 0.000 0.271 178 P C -0.800 176.759 177.300 0.433 0.000 1.218 178 P CA -0.051 63.194 63.100 0.241 0.000 0.780 178 P CB 0.824 32.633 31.700 0.181 0.000 0.901 179 V N 2.641 122.774 119.914 0.364 0.000 2.459 179 V HA 0.177 4.297 4.120 -0.000 0.000 0.295 179 V C 0.242 176.369 176.094 0.054 0.000 1.029 179 V CA -0.447 62.023 62.300 0.282 0.000 0.874 179 V CB 1.098 33.054 31.823 0.222 0.000 0.985 179 V HN 0.578 nan 8.190 nan 0.000 0.438 180 H N 3.787 122.620 119.070 -0.396 0.000 2.982 180 H HA 0.214 4.770 4.556 -0.001 0.000 0.261 180 H C 1.018 176.100 175.328 -0.411 0.000 1.603 180 H CA -0.538 54.907 56.048 -1.004 0.000 1.398 180 H CB 0.656 29.710 29.762 -1.179 0.000 1.693 180 H HN 0.666 nan 8.280 nan 0.000 0.535 181 I N 5.243 125.745 120.570 -0.114 0.000 2.493 181 I HA -0.119 4.051 4.170 -0.000 0.000 0.254 181 I C 0.140 176.368 176.117 0.184 0.000 1.160 181 I CA 0.801 62.151 61.300 0.084 0.000 1.445 181 I CB -0.041 38.051 38.000 0.152 0.000 1.086 181 I HN 0.576 nan 8.210 nan 0.000 0.433 182 W N 0.447 121.691 121.300 -0.093 0.000 3.059 182 W HA 0.517 5.177 4.660 -0.001 0.000 0.329 182 W C -1.568 174.841 176.519 -0.184 0.000 1.246 182 W CA -0.839 56.446 57.345 -0.100 0.000 1.190 182 W CB 0.199 29.673 29.460 0.024 0.000 1.423 182 W HN 0.112 nan 8.180 nan 0.000 0.571 183 E N -0.546 119.815 120.200 0.267 0.000 2.388 183 E HA 0.335 4.685 4.350 -0.000 0.000 0.280 183 E C 0.303 177.102 176.600 0.331 0.000 1.019 183 E CA -0.238 56.244 56.400 0.136 0.000 0.806 183 E CB 1.784 31.377 29.700 -0.177 0.000 1.246 183 E HN 0.342 nan 8.360 nan 0.000 0.443 184 S N 1.552 117.444 115.700 0.320 0.000 2.374 184 S HA -0.253 4.217 4.470 -0.000 0.000 0.227 184 S C 1.744 176.426 174.600 0.137 0.000 1.037 184 S CA 1.714 60.059 58.200 0.243 0.000 1.024 184 S CB -0.765 62.561 63.200 0.209 0.000 0.861 184 S HN 0.708 nan 8.310 nan 0.000 0.456 185 S N 1.360 117.121 115.700 0.101 0.000 2.631 185 S HA 0.578 5.048 4.470 -0.000 0.000 0.217 185 S C 0.590 175.219 174.600 0.049 0.000 0.958 185 S CA -0.133 58.106 58.200 0.066 0.000 0.920 185 S CB -0.485 62.749 63.200 0.057 0.000 0.776 185 S HN 0.771 nan 8.310 nan 0.000 0.517 186 A N 1.047 123.899 122.820 0.054 0.000 2.409 186 A HA 0.571 4.891 4.320 -0.000 0.000 0.267 186 A C 1.114 178.719 177.584 0.035 0.000 1.127 186 A CA -0.539 51.518 52.037 0.034 0.000 0.795 186 A CB 0.430 19.450 19.000 0.034 0.000 1.061 186 A HN 0.251 nan 8.150 nan 0.000 0.502 187 V N 2.799 122.726 119.914 0.021 0.000 2.649 187 V HA -0.019 4.101 4.120 -0.000 0.000 0.248 187 V C 0.394 176.490 176.094 0.003 0.000 1.054 187 V CA 1.396 63.703 62.300 0.012 0.000 1.073 187 V CB -0.049 31.779 31.823 0.008 0.000 0.699 187 V HN 0.620 nan 8.190 nan 0.000 0.463 188 V N -0.404 119.512 119.914 0.004 0.000 2.711 188 V HA 0.820 4.940 4.120 -0.000 0.000 0.304 188 V C -0.519 175.583 176.094 0.013 0.000 1.097 188 V CA -0.418 61.879 62.300 -0.006 0.000 0.906 188 V CB 1.446 33.254 31.823 -0.025 0.000 1.015 188 V HN 0.192 nan 8.190 nan 0.000 0.427 189 A N 3.541 126.386 122.820 0.041 0.000 2.374 189 A HA 1.070 5.390 4.320 -0.000 0.000 0.317 189 A C -0.218 177.432 177.584 0.110 0.000 1.094 189 A CA -0.117 51.978 52.037 0.097 0.000 0.765 189 A CB 1.986 21.095 19.000 0.181 0.000 1.268 189 A HN 1.631 nan 8.150 nan 0.000 0.438 190 S N -0.152 115.635 115.700 0.144 0.000 2.578 190 S HA 0.807 5.277 4.470 -0.000 0.000 0.272 190 S C -0.911 173.798 174.600 0.182 0.000 1.145 190 S CA -0.579 57.687 58.200 0.110 0.000 0.835 190 S CB 0.725 63.894 63.200 -0.050 0.000 1.104 190 S HN 1.982 nan 8.310 nan 0.000 0.458 191 F N -0.935 119.059 119.950 0.072 0.000 2.662 191 F HA 0.918 5.444 4.527 -0.001 0.000 0.312 191 F C -0.995 174.744 175.800 -0.102 0.000 1.113 191 F CA -0.740 57.197 58.000 -0.105 0.000 0.951 191 F CB 1.537 40.527 39.000 -0.015 0.000 1.344 191 F HN 0.948 nan 8.300 nan 0.000 0.462 192 E N 1.525 121.722 120.200 -0.005 0.000 2.304 192 E HA 0.731 5.080 4.350 -0.000 0.000 0.277 192 E C -2.059 174.541 176.600 0.001 0.000 0.898 192 E CA -0.999 55.393 56.400 -0.013 0.000 0.764 192 E CB 2.189 31.836 29.700 -0.088 0.000 1.216 192 E HN 1.204 nan 8.360 nan 0.000 0.419 193 A N 2.667 125.543 122.820 0.093 0.000 2.435 193 A HA 0.828 5.148 4.320 -0.000 0.000 0.304 193 A C -1.014 176.635 177.584 0.108 0.000 1.064 193 A CA -0.519 51.594 52.037 0.126 0.000 0.727 193 A CB 2.303 21.252 19.000 -0.084 0.000 1.284 193 A HN 0.469 nan 8.150 nan 0.000 0.415 194 T N 1.546 116.240 114.554 0.234 0.000 2.993 194 T HA 0.693 5.043 4.350 -0.000 0.000 0.312 194 T C -1.203 173.722 174.700 0.375 0.000 1.115 194 T CA -0.193 61.965 62.100 0.097 0.000 1.027 194 T CB 0.878 69.755 68.868 0.015 0.000 1.116 194 T HN 1.165 nan 8.240 nan 0.000 0.464 195 F N -0.645 119.355 119.950 0.083 0.000 2.654 195 F HA 0.800 5.327 4.527 -0.001 0.000 0.308 195 F C -0.433 175.461 175.800 0.157 0.000 1.108 195 F CA -1.134 56.984 58.000 0.196 0.000 0.957 195 F CB 1.078 40.176 39.000 0.164 0.000 1.309 195 F HN 0.529 nan 8.300 nan 0.000 0.446 196 T N 0.624 115.384 114.554 0.344 0.000 2.829 196 T HA 0.825 5.175 4.350 -0.000 0.000 0.280 196 T C -0.996 173.895 174.700 0.318 0.000 0.999 196 T CA -0.547 61.630 62.100 0.129 0.000 0.983 196 T CB 1.548 70.441 68.868 0.041 0.000 0.968 196 T HN 0.902 nan 8.240 nan 0.000 0.446 197 F N 1.156 121.204 119.950 0.164 0.000 2.620 197 F HA 0.817 5.344 4.527 -0.000 0.000 0.320 197 F C -1.432 174.476 175.800 0.180 0.000 1.069 197 F CA -2.015 56.107 58.000 0.203 0.000 0.953 197 F CB 1.637 40.793 39.000 0.260 0.000 1.322 197 F HN 0.581 nan 8.300 nan 0.000 0.479 198 L N 3.916 125.335 121.223 0.326 0.000 2.471 198 L HA 0.542 4.881 4.340 -0.000 0.000 0.263 198 L C -1.674 175.375 176.870 0.298 0.000 0.985 198 L CA -0.319 54.662 54.840 0.234 0.000 0.868 198 L CB 1.031 43.177 42.059 0.146 0.000 1.203 198 L HN 0.768 nan 8.230 nan 0.000 0.429 199 I N 5.922 126.720 120.570 0.380 0.000 2.321 199 I HA 0.338 4.508 4.170 -0.000 0.000 0.291 199 I C -0.179 176.054 176.117 0.193 0.000 0.998 199 I CA -0.309 61.175 61.300 0.307 0.000 1.227 199 I CB 1.369 39.603 38.000 0.392 0.000 1.368 199 I HN 0.508 nan 8.210 nan 0.000 0.466 200 K N 4.531 125.012 120.400 0.135 0.000 2.553 200 K HA 0.652 4.972 4.320 -0.000 0.000 0.250 200 K C -1.204 175.439 176.600 0.072 0.000 0.953 200 K CA -0.653 55.686 56.287 0.086 0.000 0.800 200 K CB 1.950 34.491 32.500 0.068 0.000 1.243 200 K HN 0.520 nan 8.250 nan 0.000 0.435 201 S N 1.488 117.220 115.700 0.053 0.000 2.536 201 S HA 0.545 5.015 4.470 -0.000 0.000 0.298 201 S C -2.012 172.608 174.600 0.032 0.000 1.083 201 S CA -1.198 57.035 58.200 0.054 0.000 0.995 201 S CB 1.725 64.965 63.200 0.067 0.000 1.058 201 S HN 0.650 nan 8.310 nan 0.000 0.488 202 P HA 0.154 nan 4.420 nan 0.000 0.245 202 P C -0.352 176.961 177.300 0.023 0.000 1.199 202 P CA 0.324 63.440 63.100 0.025 0.000 0.807 202 P CB -0.228 31.491 31.700 0.031 0.000 1.002 203 D N 0.264 120.686 120.400 0.037 0.000 2.411 203 D HA 0.033 4.672 4.640 -0.000 0.000 0.251 203 D C 1.438 177.730 176.300 -0.014 0.000 1.201 203 D CA -0.313 53.706 54.000 0.032 0.000 0.996 203 D CB 0.080 40.931 40.800 0.084 0.000 1.101 203 D HN -0.110 nan 8.370 nan 0.000 0.504 204 S N -1.134 114.542 115.700 -0.039 0.000 2.351 204 S HA -0.227 4.243 4.470 -0.000 0.000 0.220 204 S C 0.871 175.408 174.600 -0.105 0.000 1.035 204 S CA 1.008 59.165 58.200 -0.071 0.000 1.031 204 S CB -0.753 62.407 63.200 -0.065 0.000 0.928 204 S HN 0.709 nan 8.310 nan 0.000 0.433 205 H N 2.794 121.739 119.070 -0.208 0.000 2.481 205 H HA 0.581 5.136 4.556 -0.000 0.000 0.333 205 H C -3.088 172.206 175.328 -0.057 0.000 1.066 205 H CA -2.362 53.597 56.048 -0.148 0.000 1.209 205 H CB 1.629 31.289 29.762 -0.170 0.000 1.445 205 H HN 0.174 nan 8.280 nan 0.000 0.488 206 P HA 0.416 nan 4.420 nan 0.000 0.276 206 P C -1.409 176.137 177.300 0.410 0.000 1.244 206 P CA -0.347 62.902 63.100 0.248 0.000 0.801 206 P CB 1.165 32.947 31.700 0.136 0.000 1.006 207 A N 1.091 124.071 122.820 0.268 0.000 2.594 207 A HA 0.455 4.775 4.320 -0.000 0.000 0.296 207 A C -0.661 176.999 177.584 0.128 0.000 1.061 207 A CA -0.280 51.885 52.037 0.214 0.000 0.689 207 A CB 0.705 19.747 19.000 0.070 0.000 1.280 207 A HN 0.428 nan 8.150 nan 0.000 0.406 208 D N -0.266 120.195 120.400 0.102 0.000 2.455 208 D HA 0.455 5.095 4.640 -0.000 0.000 0.228 208 D C 0.727 177.114 176.300 0.146 0.000 1.070 208 D CA 1.431 55.507 54.000 0.127 0.000 0.881 208 D CB 1.030 41.869 40.800 0.065 0.000 1.087 208 D HN 1.297 nan 8.370 nan 0.000 0.498 209 G N -0.247 108.620 108.800 0.112 0.000 2.368 209 G HA2 0.244 4.204 3.960 -0.000 0.000 0.302 209 G HA3 0.244 4.204 3.960 -0.000 0.000 0.302 209 G C -1.779 173.141 174.900 0.034 0.000 1.329 209 G CA -0.957 44.204 45.100 0.101 0.000 0.935 209 G HN 0.009 nan 8.290 nan 0.000 0.590 210 I N 0.138 120.701 120.570 -0.011 0.000 2.785 210 I HA 0.789 4.959 4.170 -0.000 0.000 0.302 210 I C 0.225 176.305 176.117 -0.061 0.000 1.069 210 I CA -1.037 60.222 61.300 -0.068 0.000 1.045 210 I CB 2.271 40.202 38.000 -0.115 0.000 1.236 210 I HN 1.137 nan 8.210 nan 0.000 0.429 211 A N 3.765 126.545 122.820 -0.067 0.000 2.517 211 A HA 0.634 4.954 4.320 -0.000 0.000 0.297 211 A C -1.596 176.006 177.584 0.031 0.000 1.050 211 A CA -0.387 51.660 52.037 0.017 0.000 0.694 211 A CB 1.334 20.347 19.000 0.022 0.000 1.277 211 A HN 0.554 nan 8.150 nan 0.000 0.400 212 F N 3.652 123.594 119.950 -0.013 0.000 2.410 212 F HA 0.753 5.280 4.527 -0.000 0.000 0.349 212 F C -0.774 175.094 175.800 0.113 0.000 1.117 212 F CA -1.190 56.774 58.000 -0.061 0.000 1.104 212 F CB 0.581 39.641 39.000 0.100 0.000 1.122 212 F HN 0.582 nan 8.300 nan 0.000 0.483 213 F N 5.383 124.810 119.950 -0.871 0.000 2.613 213 F HA 0.823 5.351 4.527 0.000 0.000 0.314 213 F C -1.882 173.478 175.800 -0.733 0.000 1.075 213 F CA -1.789 55.825 58.000 -0.643 0.000 0.945 213 F CB 1.122 39.896 39.000 -0.377 0.000 1.310 213 F HN 0.269 nan 8.300 nan 0.000 0.467 214 I N 2.416 122.788 120.570 -0.330 0.000 2.465 214 I HA 0.649 4.819 4.170 -0.000 0.000 0.291 214 I C -0.636 175.481 176.117 -0.001 0.000 1.014 214 I CA -0.482 60.642 61.300 -0.294 0.000 1.093 214 I CB 2.175 40.046 38.000 -0.214 0.000 1.267 214 I HN 0.936 nan 8.210 nan 0.000 0.431 215 S N 3.823 119.532 115.700 0.016 0.000 2.705 215 S HA 0.490 4.960 4.470 -0.000 0.000 0.280 215 S C -1.097 173.539 174.600 0.060 0.000 1.174 215 S CA -1.153 57.103 58.200 0.093 0.000 0.823 215 S CB 1.410 64.725 63.200 0.192 0.000 1.162 215 S HN 0.634 nan 8.310 nan 0.000 0.487 216 N N 0.448 119.185 118.700 0.061 0.000 2.479 216 N HA 0.135 4.875 4.740 -0.000 0.000 0.257 216 N C 1.241 176.771 175.510 0.032 0.000 1.232 216 N CA -0.415 52.667 53.050 0.053 0.000 0.920 216 N CB 0.245 38.759 38.487 0.045 0.000 1.105 216 N HN 0.706 nan 8.380 nan 0.000 0.444 217 I N 0.112 120.698 120.570 0.027 0.000 2.143 217 I HA -0.346 3.824 4.170 -0.000 0.000 0.245 217 I C 1.224 177.318 176.117 -0.038 0.000 1.068 217 I CA 1.884 63.179 61.300 -0.008 0.000 1.326 217 I CB -0.423 37.564 38.000 -0.022 0.000 1.028 217 I HN 0.638 nan 8.210 nan 0.000 0.412 218 D N 0.360 120.739 120.400 -0.034 0.000 2.434 218 D HA 0.011 4.651 4.640 -0.000 0.000 0.232 218 D C 0.582 176.861 176.300 -0.036 0.000 1.166 218 D CA -0.037 53.934 54.000 -0.047 0.000 0.830 218 D CB -0.154 40.617 40.800 -0.048 0.000 0.960 218 D HN 0.042 nan 8.370 nan 0.000 0.497 219 S N 0.304 115.993 115.700 -0.017 0.000 2.560 219 S HA 0.331 4.801 4.470 -0.000 0.000 0.284 219 S C 0.046 174.621 174.600 -0.041 0.000 1.327 219 S CA -0.306 57.882 58.200 -0.020 0.000 1.055 219 S CB 0.280 63.497 63.200 0.028 0.000 0.868 219 S HN 0.454 nan 8.310 nan 0.000 0.506 220 S N 3.954 119.609 115.700 -0.074 0.000 2.564 220 S HA 0.523 4.992 4.470 -0.000 0.000 0.274 220 S C -0.527 173.999 174.600 -0.123 0.000 1.124 220 S CA -1.023 57.127 58.200 -0.084 0.000 0.869 220 S CB 0.582 63.742 63.200 -0.067 0.000 1.105 220 S HN 0.693 nan 8.310 nan 0.000 0.472 221 I N 2.338 122.832 120.570 -0.126 0.000 2.752 221 I HA 0.113 4.283 4.170 -0.000 0.000 0.286 221 I C -2.142 173.902 176.117 -0.121 0.000 1.180 221 I CA -1.030 60.180 61.300 -0.150 0.000 1.404 221 I CB -0.279 37.648 38.000 -0.123 0.000 1.389 221 I HN 0.422 nan 8.210 nan 0.000 0.549 222 P HA 0.054 nan 4.420 nan 0.000 0.271 222 P C -0.487 176.771 177.300 -0.071 0.000 1.216 222 P CA -0.348 62.698 63.100 -0.090 0.000 0.776 222 P CB 0.554 32.200 31.700 -0.089 0.000 0.881 223 S N 1.173 116.843 115.700 -0.052 0.000 2.562 223 S HA 0.391 4.860 4.470 -0.000 0.000 0.281 223 S C 1.277 175.854 174.600 -0.037 0.000 1.333 223 S CA 0.161 58.334 58.200 -0.044 0.000 1.052 223 S CB -0.080 63.099 63.200 -0.035 0.000 0.884 223 S HN 0.986 nan 8.310 nan 0.000 0.506 224 G N 1.669 110.447 108.800 -0.038 0.000 2.148 224 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 224 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 224 G C 0.708 175.590 174.900 -0.031 0.000 0.981 224 G CA 0.250 45.331 45.100 -0.032 0.000 0.670 224 G HN 0.830 nan 8.290 nan 0.000 0.528 225 S N 0.292 115.965 115.700 -0.045 0.000 2.603 225 S HA 0.144 4.614 4.470 -0.000 0.000 0.229 225 S C 1.530 176.100 174.600 -0.049 0.000 0.972 225 S CA 0.968 59.137 58.200 -0.051 0.000 0.935 225 S CB 0.060 63.202 63.200 -0.097 0.000 0.769 225 S HN 0.673 nan 8.310 nan 0.000 0.536 226 T N 1.615 116.140 114.554 -0.047 0.000 2.802 226 T HA 0.459 4.809 4.350 -0.000 0.000 0.305 226 T C 1.191 175.867 174.700 -0.040 0.000 1.053 226 T CA 0.690 62.761 62.100 -0.048 0.000 1.058 226 T CB 0.286 69.122 68.868 -0.052 0.000 0.988 226 T HN 0.517 nan 8.240 nan 0.000 0.539 227 G N 2.187 110.960 108.800 -0.045 0.000 2.550 227 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.277 227 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.277 227 G C 0.933 175.829 174.900 -0.007 0.000 1.190 227 G CA 0.670 45.741 45.100 -0.048 0.000 0.971 227 G HN 0.912 nan 8.290 nan 0.000 0.559 228 R N 0.716 121.222 120.500 0.010 0.000 2.261 228 R HA 0.036 4.376 4.340 -0.000 0.000 0.236 228 R C 2.205 178.552 176.300 0.078 0.000 1.141 228 R CA 2.043 58.181 56.100 0.063 0.000 1.001 228 R CB -0.461 29.884 30.300 0.075 0.000 0.866 228 R HN 0.527 nan 8.270 nan 0.000 0.468 229 L N 1.230 122.491 121.223 0.064 0.000 2.591 229 L HA 0.167 4.506 4.340 -0.000 0.000 0.228 229 L C 0.615 177.542 176.870 0.095 0.000 1.133 229 L CA -0.070 54.842 54.840 0.119 0.000 0.880 229 L CB -0.229 41.888 42.059 0.097 0.000 1.033 229 L HN 0.171 nan 8.230 nan 0.000 0.450 230 L N 0.718 121.961 121.223 0.032 0.000 3.858 230 L HA -0.314 4.025 4.340 -0.000 0.000 0.425 230 L C 1.263 178.051 176.870 -0.137 0.000 1.177 230 L CA 0.455 55.278 54.840 -0.029 0.000 0.943 230 L CB -2.443 39.622 42.059 0.009 0.000 1.861 230 L HN 0.565 nan 8.230 nan 0.000 0.985 231 G N -1.271 107.442 108.800 -0.145 0.000 2.180 231 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.263 231 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.263 231 G C 0.699 175.363 174.900 -0.393 0.000 0.989 231 G CA 0.727 45.693 45.100 -0.224 0.000 0.692 231 G HN 0.484 nan 8.290 nan 0.000 0.526 232 L N -2.398 118.534 121.223 -0.484 0.000 2.547 232 L HA 0.464 4.804 4.340 -0.000 0.000 0.218 232 L C 0.784 177.097 176.870 -0.927 0.000 1.048 232 L CA 0.101 54.404 54.840 -0.895 0.000 0.859 232 L CB 0.146 41.434 42.059 -1.286 0.000 1.128 232 L HN 0.126 nan 8.230 nan 0.000 0.483 233 F N 0.175 120.043 119.950 -0.136 0.000 2.492 233 F HA 0.400 4.927 4.527 -0.000 0.000 0.327 233 F C -1.601 174.153 175.800 -0.076 0.000 1.079 233 F CA -2.192 55.752 58.000 -0.093 0.000 0.967 233 F CB 0.442 39.401 39.000 -0.067 0.000 1.169 233 F HN -0.285 nan 8.300 nan 0.000 0.472 234 P HA 0.021 nan 4.420 nan 0.000 0.230 234 P C -0.728 176.602 177.300 0.049 0.000 1.168 234 P CA 0.940 64.067 63.100 0.046 0.000 0.793 234 P CB 0.312 32.029 31.700 0.027 0.000 0.851 235 D N -1.713 118.731 120.400 0.073 0.000 2.664 235 D HA 0.441 5.081 4.640 -0.000 0.000 0.292 235 D C -0.600 175.708 176.300 0.013 0.000 1.214 235 D CA -1.083 52.937 54.000 0.033 0.000 0.932 235 D CB 0.123 40.931 40.800 0.013 0.000 1.420 235 D HN -0.156 nan 8.370 nan 0.000 0.471 236 A N -0.014 122.795 122.820 -0.017 0.000 2.684 236 A HA 0.288 4.608 4.320 -0.000 0.000 0.288 236 A C -0.114 177.423 177.584 -0.077 0.000 1.337 236 A CA -0.512 51.494 52.037 -0.053 0.000 0.946 236 A CB -1.412 17.569 19.000 -0.031 0.000 1.093 236 A HN 0.468 nan 8.150 nan 0.000 0.543 237 N N 0.000 118.654 118.700 -0.076 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 53.006 53.050 -0.073 0.000 0.885 237 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667