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 1tei_1_B 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 0.000 177.588 177.584 0.006 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.007 19.000 0.011 0.000 0.831 2 D N 1.052 121.447 120.400 -0.009 0.000 2.283 2 D HA 0.495 5.135 4.640 -0.001 0.000 0.248 2 D C 0.081 176.388 176.300 0.011 0.000 1.072 2 D CA 0.531 54.521 54.000 -0.016 0.000 0.929 2 D CB 1.342 42.102 40.800 -0.068 0.000 1.182 2 D HN 0.191 nan 8.370 nan 0.000 0.433 3 T N 2.150 116.721 114.554 0.028 0.000 2.753 3 T HA 0.393 4.742 4.350 -0.001 0.000 0.297 3 T C 0.091 174.821 174.700 0.050 0.000 0.981 3 T CA -0.547 61.589 62.100 0.060 0.000 0.956 3 T CB 0.373 69.288 68.868 0.080 0.000 0.936 3 T HN 0.108 nan 8.240 nan 0.000 0.463 4 I N 3.774 124.381 120.570 0.062 0.000 2.433 4 I HA 0.490 4.659 4.170 -0.001 0.000 0.292 4 I C -0.369 175.823 176.117 0.126 0.000 1.001 4 I CA -0.975 60.347 61.300 0.037 0.000 1.119 4 I CB 1.925 39.821 38.000 -0.174 0.000 1.289 4 I HN 0.288 nan 8.210 nan 0.000 0.438 5 V N 5.166 125.147 119.914 0.113 0.000 2.443 5 V HA 0.829 4.948 4.120 -0.001 0.000 0.293 5 V C -0.015 176.162 176.094 0.138 0.000 1.021 5 V CA -0.386 61.998 62.300 0.139 0.000 0.848 5 V CB 1.674 33.569 31.823 0.120 0.000 0.998 5 V HN 0.934 nan 8.190 nan 0.000 0.424 6 A N 4.355 127.284 122.820 0.182 0.000 2.566 6 A HA 0.943 5.262 4.320 -0.001 0.000 0.292 6 A C -1.447 176.268 177.584 0.217 0.000 1.112 6 A CA -0.633 51.515 52.037 0.186 0.000 0.707 6 A CB 2.349 21.444 19.000 0.159 0.000 1.302 6 A HN 0.603 nan 8.150 nan 0.000 0.409 7 V N 2.206 122.272 119.914 0.254 0.000 2.349 7 V HA 0.363 4.483 4.120 -0.001 0.000 0.284 7 V C -0.329 175.865 176.094 0.166 0.000 1.014 7 V CA -0.365 62.072 62.300 0.228 0.000 0.826 7 V CB 1.112 33.120 31.823 0.308 0.000 1.009 7 V HN 0.988 nan 8.190 nan 0.000 0.431 8 E N 5.266 125.521 120.200 0.093 0.000 2.231 8 E HA 0.647 4.996 4.350 -0.001 0.000 0.277 8 E C -1.247 175.300 176.600 -0.088 0.000 0.999 8 E CA -0.944 55.474 56.400 0.031 0.000 0.827 8 E CB 1.930 31.663 29.700 0.055 0.000 1.101 8 E HN 0.355 nan 8.360 nan 0.000 0.393 9 L N 3.163 124.295 121.223 -0.152 0.000 2.426 9 L HA 0.208 4.547 4.340 -0.001 0.000 0.255 9 L C -0.600 176.252 176.870 -0.030 0.000 1.080 9 L CA -0.312 54.314 54.840 -0.357 0.000 0.960 9 L CB 0.587 42.288 42.059 -0.597 0.000 1.326 9 L HN 0.614 nan 8.230 nan 0.000 0.441 10 D N 0.607 120.962 120.400 -0.074 0.000 2.344 10 D HA 0.064 4.703 4.640 -0.001 0.000 0.253 10 D C 1.340 177.702 176.300 0.103 0.000 1.255 10 D CA 0.171 54.115 54.000 -0.093 0.000 0.894 10 D CB 1.166 41.652 40.800 -0.524 0.000 1.067 10 D HN 0.570 nan 8.370 nan 0.000 0.492 11 T N 1.180 115.872 114.554 0.231 0.000 3.067 11 T HA -0.023 4.326 4.350 -0.001 0.000 0.257 11 T C 0.667 175.515 174.700 0.246 0.000 1.105 11 T CA 0.259 62.497 62.100 0.230 0.000 1.104 11 T CB -0.082 68.918 68.868 0.219 0.000 0.925 11 T HN 0.346 nan 8.240 nan 0.000 0.498 12 Y N 3.503 123.881 120.300 0.130 0.000 2.331 12 Y HA 0.471 5.021 4.550 -0.001 0.000 0.334 12 Y C -2.839 173.155 175.900 0.155 0.000 0.960 12 Y CA -3.034 55.149 58.100 0.139 0.000 1.130 12 Y CB 2.067 40.615 38.460 0.146 0.000 1.164 12 Y HN -0.063 nan 8.280 nan 0.000 0.458 13 P HA 0.173 nan 4.420 nan 0.000 0.281 13 P C -1.397 175.789 177.300 -0.190 0.000 1.286 13 P CA -0.125 62.884 63.100 -0.152 0.000 0.772 13 P CB 0.613 32.187 31.700 -0.211 0.000 0.862 14 N N 1.564 120.283 118.700 0.031 0.000 3.112 14 N HA 0.085 4.824 4.740 -0.001 0.000 0.270 14 N C 1.285 176.793 175.510 -0.002 0.000 1.385 14 N CA -0.283 52.817 53.050 0.083 0.000 0.986 14 N CB 0.250 38.832 38.487 0.159 0.000 1.261 14 N HN 0.320 nan 8.380 nan 0.000 0.495 15 T N -2.528 111.991 114.554 -0.059 0.000 2.897 15 T HA -0.244 4.105 4.350 -0.001 0.000 0.271 15 T C 1.449 176.119 174.700 -0.050 0.000 1.084 15 T CA 1.251 63.302 62.100 -0.082 0.000 1.123 15 T CB -0.176 68.632 68.868 -0.100 0.000 0.865 15 T HN 0.437 nan 8.240 nan 0.000 0.496 16 D N 2.741 123.129 120.400 -0.020 0.000 2.310 16 D HA -0.114 4.526 4.640 -0.001 0.000 0.212 16 D C 1.608 177.895 176.300 -0.020 0.000 0.965 16 D CA 0.678 54.669 54.000 -0.015 0.000 0.879 16 D CB -0.567 40.234 40.800 0.001 0.000 0.921 16 D HN 0.765 nan 8.370 nan 0.000 0.510 17 I N -5.314 115.244 120.570 -0.021 0.000 3.877 17 I HA 0.625 4.795 4.170 -0.001 0.000 0.332 17 I C 1.168 177.255 176.117 -0.051 0.000 1.525 17 I CA -0.142 61.139 61.300 -0.031 0.000 1.146 17 I CB 0.724 38.712 38.000 -0.020 0.000 1.137 17 I HN 0.039 nan 8.210 nan 0.000 0.424 18 G N 0.514 109.276 108.800 -0.064 0.000 2.195 18 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.224 18 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.224 18 G C -0.178 174.643 174.900 -0.132 0.000 0.990 18 G CA 0.005 45.052 45.100 -0.088 0.000 0.639 18 G HN 0.459 nan 8.290 nan 0.000 0.514 19 D N 2.007 122.328 120.400 -0.132 0.000 2.423 19 D HA 0.458 5.097 4.640 -0.001 0.000 0.238 19 D C -1.719 174.355 176.300 -0.377 0.000 1.142 19 D CA -0.680 53.174 54.000 -0.244 0.000 0.884 19 D CB 0.865 41.605 40.800 -0.100 0.000 1.199 19 D HN 0.160 nan 8.370 nan 0.000 0.438 20 P HA 0.098 nan 4.420 nan 0.000 0.274 20 P C -0.149 176.733 177.300 -0.697 0.000 1.246 20 P CA -0.296 62.360 63.100 -0.740 0.000 0.795 20 P CB 0.505 31.529 31.700 -1.127 0.000 1.006 21 S N -0.106 115.223 115.700 -0.619 0.000 2.871 21 S HA 0.221 4.690 4.470 -0.001 0.000 0.254 21 S C -0.332 174.149 174.600 -0.198 0.000 1.088 21 S CA -0.153 57.851 58.200 -0.326 0.000 1.166 21 S CB -1.463 61.649 63.200 -0.146 0.000 0.826 21 S HN 0.450 nan 8.310 nan 0.000 0.471 22 Y N -4.491 115.805 120.300 -0.007 0.000 2.677 22 Y HA 0.686 5.235 4.550 -0.001 0.000 0.334 22 Y C -3.648 172.377 175.900 0.208 0.000 1.196 22 Y CA -3.405 54.727 58.100 0.053 0.000 1.059 22 Y CB -0.258 38.231 38.460 0.049 0.000 1.315 22 Y HN -0.178 nan 8.280 nan 0.000 0.455 23 P HA 0.167 nan 4.420 nan 0.000 0.266 23 P C -0.762 176.933 177.300 0.659 0.000 1.195 23 P CA 0.922 64.255 63.100 0.389 0.000 0.768 23 P CB 0.228 31.984 31.700 0.093 0.000 0.838 24 H N 1.247 120.623 119.070 0.509 0.000 2.948 24 H HA 0.577 5.132 4.556 -0.001 0.000 0.315 24 H C -0.898 174.641 175.328 0.351 0.000 1.360 24 H CA -1.096 55.243 56.048 0.485 0.000 1.125 24 H CB 0.585 30.542 29.762 0.325 0.000 1.844 24 H HN 0.263 nan 8.280 nan 0.000 0.529 25 I N -0.859 119.842 120.570 0.218 0.000 2.603 25 I HA 0.882 5.052 4.170 -0.001 0.000 0.300 25 I C -0.153 176.035 176.117 0.118 0.000 1.017 25 I CA -0.914 60.375 61.300 -0.018 0.000 1.098 25 I CB 2.242 40.140 38.000 -0.168 0.000 1.279 25 I HN 0.799 nan 8.210 nan 0.000 0.437 26 G N 4.772 113.621 108.800 0.083 0.000 2.692 26 G HA2 0.690 4.649 3.960 -0.001 0.000 0.291 26 G HA3 0.690 4.649 3.960 -0.001 0.000 0.291 26 G C -1.511 173.436 174.900 0.078 0.000 1.423 26 G CA -0.821 44.346 45.100 0.111 0.000 0.843 26 G HN 0.619 nan 8.290 nan 0.000 0.486 27 I N 1.567 122.162 120.570 0.041 0.000 2.354 27 I HA 0.260 4.430 4.170 -0.001 0.000 0.286 27 I C -1.091 175.012 176.117 -0.024 0.000 1.007 27 I CA -0.722 60.602 61.300 0.039 0.000 1.167 27 I CB 1.709 39.735 38.000 0.042 0.000 1.320 27 I HN 0.197 nan 8.210 nan 0.000 0.458 28 D N 7.855 128.290 120.400 0.059 0.000 2.303 28 D HA 0.414 5.054 4.640 -0.001 0.000 0.236 28 D C -0.289 176.073 176.300 0.103 0.000 1.068 28 D CA -0.201 53.831 54.000 0.053 0.000 0.830 28 D CB 2.236 43.127 40.800 0.152 0.000 1.109 28 D HN 0.159 nan 8.370 nan 0.000 0.496 29 I N 2.465 123.059 120.570 0.041 0.000 2.405 29 I HA 0.140 4.310 4.170 -0.001 0.000 0.280 29 I C 0.852 177.028 176.117 0.097 0.000 1.027 29 I CA -0.506 60.852 61.300 0.096 0.000 1.161 29 I CB 0.587 38.644 38.000 0.095 0.000 1.300 29 I HN 0.451 nan 8.210 nan 0.000 0.463 30 K N 1.675 122.190 120.400 0.192 0.000 3.349 30 K HA -0.198 4.122 4.320 -0.001 0.000 0.310 30 K C 0.274 176.946 176.600 0.121 0.000 1.267 30 K CA 1.091 57.510 56.287 0.219 0.000 0.920 30 K CB -0.871 31.705 32.500 0.125 0.000 1.240 30 K HN 0.654 nan 8.250 nan 0.000 0.453 31 S N -0.801 114.804 115.700 -0.158 0.000 2.537 31 S HA 0.314 4.783 4.470 -0.001 0.000 0.271 31 S C 0.197 174.139 174.600 -1.097 0.000 1.148 31 S CA -0.314 57.499 58.200 -0.645 0.000 0.868 31 S CB 2.317 65.337 63.200 -0.299 0.000 1.115 31 S HN 0.077 nan 8.310 nan 0.000 0.461 32 V N 3.729 122.799 119.914 -1.406 0.000 3.141 32 V HA 0.202 4.321 4.120 -0.001 0.000 0.265 32 V C 0.934 176.821 176.094 -0.343 0.000 1.126 32 V CA 1.269 63.051 62.300 -0.863 0.000 1.141 32 V CB -0.621 30.902 31.823 -0.500 0.000 0.743 32 V HN 0.717 nan 8.190 nan 0.000 0.492 33 R N 1.617 121.935 120.500 -0.304 0.000 2.419 33 R HA 0.259 4.599 4.340 -0.001 0.000 0.305 33 R C 0.464 176.674 176.300 -0.148 0.000 1.242 33 R CA -0.057 55.941 56.100 -0.169 0.000 1.105 33 R CB 0.314 30.528 30.300 -0.144 0.000 1.116 33 R HN 0.385 nan 8.270 nan 0.000 0.523 34 S N 2.862 118.503 115.700 -0.099 0.000 2.642 34 S HA -0.060 4.409 4.470 -0.001 0.000 0.308 34 S C 1.173 175.687 174.600 -0.143 0.000 1.255 34 S CA -0.054 58.093 58.200 -0.088 0.000 1.057 34 S CB 0.596 63.793 63.200 -0.005 0.000 0.785 34 S HN 0.454 nan 8.310 nan 0.000 0.500 35 K N 1.232 121.481 120.400 -0.252 0.000 2.365 35 K HA 0.113 4.432 4.320 -0.001 0.000 0.199 35 K C 0.470 176.885 176.600 -0.308 0.000 1.045 35 K CA 0.833 56.895 56.287 -0.374 0.000 0.962 35 K CB -0.086 31.905 32.500 -0.849 0.000 0.759 35 K HN 0.554 nan 8.250 nan 0.000 0.469 36 K N 0.014 120.283 120.400 -0.218 0.000 2.572 36 K HA 0.168 4.487 4.320 -0.001 0.000 0.263 36 K C -1.306 175.302 176.600 0.014 0.000 0.932 36 K CA -0.308 55.944 56.287 -0.058 0.000 0.838 36 K CB 1.533 34.037 32.500 0.007 0.000 1.366 36 K HN 0.025 nan 8.250 nan 0.000 0.425 37 T N -0.371 114.222 114.554 0.064 0.000 2.812 37 T HA 0.941 5.291 4.350 -0.001 0.000 0.294 37 T C -1.220 173.577 174.700 0.163 0.000 1.159 37 T CA -0.666 61.513 62.100 0.131 0.000 1.008 37 T CB 1.727 70.674 68.868 0.132 0.000 1.289 37 T HN 0.780 nan 8.240 nan 0.000 0.514 38 A N 0.857 123.817 122.820 0.234 0.000 2.547 38 A HA 0.709 5.028 4.320 -0.001 0.000 0.297 38 A C -0.559 177.232 177.584 0.346 0.000 1.056 38 A CA -0.984 51.193 52.037 0.233 0.000 0.688 38 A CB 1.470 20.568 19.000 0.163 0.000 1.282 38 A HN 1.086 nan 8.150 nan 0.000 0.400 39 K N 0.988 121.562 120.400 0.290 0.000 2.489 39 K HA 0.166 4.485 4.320 -0.001 0.000 0.278 39 K C -1.031 175.756 176.600 0.312 0.000 1.000 39 K CA 0.313 56.726 56.287 0.210 0.000 1.012 39 K CB 0.379 32.705 32.500 -0.291 0.000 0.903 39 K HN 0.657 nan 8.250 nan 0.000 0.485 40 W N 5.654 127.053 121.300 0.165 0.000 2.554 40 W HA 0.284 4.943 4.660 -0.001 0.000 0.324 40 W C -1.083 175.525 176.519 0.148 0.000 1.018 40 W CA -1.087 56.350 57.345 0.154 0.000 1.243 40 W CB 0.719 30.280 29.460 0.170 0.000 1.345 40 W HN 0.529 nan 8.180 nan 0.000 0.441 41 N N 7.221 125.953 118.700 0.054 0.000 3.050 41 N HA 0.004 4.744 4.740 -0.001 0.000 0.289 41 N C 0.377 175.666 175.510 -0.368 0.000 1.209 41 N CA -0.090 52.877 53.050 -0.139 0.000 1.154 41 N CB 0.306 38.785 38.487 -0.014 0.000 1.444 41 N HN 0.361 nan 8.380 nan 0.000 0.529 42 M N 1.628 120.709 119.600 -0.864 0.000 2.260 42 M HA -0.063 4.417 4.480 -0.001 0.000 0.348 42 M C -0.292 175.738 176.300 -0.450 0.000 1.342 42 M CA 0.909 55.654 55.300 -0.925 0.000 1.040 42 M CB 0.127 32.000 32.600 -1.212 0.000 1.810 42 M HN 0.304 nan 8.290 nan 0.000 0.453 43 Q N 3.966 123.463 119.800 -0.504 0.000 2.462 43 Q HA 0.217 4.556 4.340 -0.001 0.000 0.247 43 Q C -0.532 175.301 176.000 -0.280 0.000 1.044 43 Q CA -0.533 54.934 55.803 -0.561 0.000 0.803 43 Q CB 0.683 28.828 28.738 -0.989 0.000 1.190 43 Q HN 0.588 nan 8.270 nan 0.000 0.507 44 N N 1.283 119.890 118.700 -0.154 0.000 2.301 44 N HA -0.080 4.660 4.740 -0.001 0.000 0.267 44 N C 0.900 176.388 175.510 -0.035 0.000 1.304 44 N CA 2.005 55.024 53.050 -0.053 0.000 0.851 44 N CB 0.490 38.943 38.487 -0.056 0.000 1.070 44 N HN 0.879 nan 8.380 nan 0.000 0.483 45 G N 2.394 111.211 108.800 0.029 0.000 2.176 45 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.253 45 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.253 45 G C -0.089 174.834 174.900 0.037 0.000 0.979 45 G CA 0.361 45.480 45.100 0.032 0.000 0.641 45 G HN 0.634 nan 8.290 nan 0.000 0.530 46 K N 0.068 120.493 120.400 0.041 0.000 2.203 46 K HA 0.629 4.948 4.320 -0.001 0.000 0.251 46 K C 0.088 176.804 176.600 0.194 0.000 0.944 46 K CA -0.916 55.414 56.287 0.072 0.000 0.829 46 K CB 2.751 35.225 32.500 -0.043 0.000 1.125 46 K HN 0.002 nan 8.250 nan 0.000 0.430 47 V N 2.326 122.308 119.914 0.113 0.000 2.470 47 V HA 0.226 4.345 4.120 -0.001 0.000 0.276 47 V C 0.676 176.698 176.094 -0.121 0.000 1.040 47 V CA -0.115 62.173 62.300 -0.020 0.000 1.008 47 V CB 0.742 32.558 31.823 -0.011 0.000 0.990 47 V HN 0.934 nan 8.190 nan 0.000 0.477 48 G N 3.493 111.875 108.800 -0.698 0.000 2.597 48 G HA2 0.717 4.676 3.960 -0.001 0.000 0.317 48 G HA3 0.717 4.676 3.960 -0.001 0.000 0.317 48 G C -0.734 173.611 174.900 -0.925 0.000 1.230 48 G CA -0.510 43.941 45.100 -1.081 0.000 0.996 48 G HN 0.572 nan 8.290 nan 0.000 0.490 49 T N -0.163 114.098 114.554 -0.490 0.000 2.881 49 T HA 0.670 5.019 4.350 -0.001 0.000 0.290 49 T C -0.317 174.307 174.700 -0.126 0.000 1.000 49 T CA -0.160 61.810 62.100 -0.216 0.000 0.978 49 T CB 1.691 70.481 68.868 -0.130 0.000 0.997 49 T HN 0.944 nan 8.240 nan 0.000 0.443 50 A N 2.396 125.058 122.820 -0.263 0.000 2.342 50 A HA 0.755 5.075 4.320 -0.001 0.000 0.323 50 A C -1.122 176.315 177.584 -0.245 0.000 1.125 50 A CA -0.595 51.202 52.037 -0.400 0.000 0.785 50 A CB 0.738 19.152 19.000 -0.976 0.000 1.221 50 A HN 0.953 nan 8.150 nan 0.000 0.463 51 H N 1.352 120.301 119.070 -0.201 0.000 2.823 51 H HA 0.634 5.189 4.556 -0.001 0.000 0.332 51 H C -1.521 173.762 175.328 -0.075 0.000 0.980 51 H CA -0.305 55.675 56.048 -0.113 0.000 1.286 51 H CB 0.707 30.419 29.762 -0.084 0.000 1.541 51 H HN 0.505 nan 8.280 nan 0.000 0.521 52 I N 6.635 126.974 120.570 -0.385 0.000 2.441 52 I HA 0.386 4.555 4.170 -0.001 0.000 0.295 52 I C -0.368 175.568 176.117 -0.302 0.000 0.994 52 I CA -0.593 60.587 61.300 -0.200 0.000 1.144 52 I CB 1.483 39.450 38.000 -0.054 0.000 1.314 52 I HN 0.564 nan 8.210 nan 0.000 0.445 53 I N 2.823 123.277 120.570 -0.193 0.000 2.894 53 I HA 0.682 4.851 4.170 -0.001 0.000 0.302 53 I C -1.788 174.151 176.117 -0.297 0.000 1.188 53 I CA -1.002 60.129 61.300 -0.281 0.000 1.014 53 I CB 2.495 40.404 38.000 -0.153 0.000 1.242 53 I HN 0.619 nan 8.210 nan 0.000 0.430 54 Y N 3.787 123.686 120.300 -0.669 0.000 2.565 54 Y HA 0.554 5.103 4.550 -0.001 0.000 0.330 54 Y C -1.988 173.669 175.900 -0.404 0.000 1.150 54 Y CA -0.608 57.150 58.100 -0.569 0.000 1.055 54 Y CB 1.964 39.916 38.460 -0.847 0.000 1.337 54 Y HN 0.954 nan 8.280 nan 0.000 0.457 55 N N 0.420 118.540 118.700 -0.967 0.000 2.308 55 N HA 0.303 5.042 4.740 -0.001 0.000 0.283 55 N C -0.535 174.529 175.510 -0.744 0.000 1.105 55 N CA -0.241 52.459 53.050 -0.583 0.000 0.840 55 N CB 1.857 40.151 38.487 -0.322 0.000 1.633 55 N HN 0.465 nan 8.380 nan 0.000 0.476 56 S N 0.118 115.628 115.700 -0.317 0.000 2.507 56 S HA -0.082 4.388 4.470 -0.001 0.000 0.235 56 S C 1.246 175.751 174.600 -0.159 0.000 0.988 56 S CA 0.730 58.831 58.200 -0.164 0.000 0.944 56 S CB -0.470 62.742 63.200 0.020 0.000 0.762 56 S HN 0.383 nan 8.310 nan 0.000 0.526 57 V N 2.429 122.236 119.914 -0.178 0.000 2.302 57 V HA -0.082 4.037 4.120 -0.001 0.000 0.243 57 V C 2.207 178.214 176.094 -0.145 0.000 1.036 57 V CA 1.941 64.162 62.300 -0.131 0.000 1.020 57 V CB -0.606 31.149 31.823 -0.113 0.000 0.657 57 V HN 0.430 nan 8.190 nan 0.000 0.453 58 D N -0.528 119.754 120.400 -0.196 0.000 2.289 58 D HA 0.012 4.651 4.640 -0.001 0.000 0.207 58 D C 0.901 177.088 176.300 -0.189 0.000 0.966 58 D CA 0.208 54.104 54.000 -0.174 0.000 0.868 58 D CB -0.149 40.547 40.800 -0.174 0.000 0.943 58 D HN 0.404 nan 8.370 nan 0.000 0.514 59 K N 0.229 120.451 120.400 -0.296 0.000 3.148 59 K HA -0.239 4.081 4.320 -0.001 0.000 0.267 59 K C 0.065 176.617 176.600 -0.079 0.000 0.996 59 K CA 0.305 56.470 56.287 -0.204 0.000 0.737 59 K CB -1.097 31.374 32.500 -0.049 0.000 1.308 59 K HN 0.109 nan 8.250 nan 0.000 0.470 60 R N 1.166 121.554 120.500 -0.187 0.000 2.532 60 R HA 0.379 4.718 4.340 -0.001 0.000 0.297 60 R C -1.417 174.947 176.300 0.108 0.000 0.984 60 R CA -0.904 55.186 56.100 -0.017 0.000 0.884 60 R CB 0.968 31.225 30.300 -0.072 0.000 1.182 60 R HN 0.133 nan 8.270 nan 0.000 0.442 61 L N 3.059 124.448 121.223 0.275 0.000 2.264 61 L HA 0.535 4.874 4.340 -0.001 0.000 0.289 61 L C -1.194 175.786 176.870 0.183 0.000 1.044 61 L CA 0.414 55.437 54.840 0.304 0.000 0.807 61 L CB 1.652 43.919 42.059 0.347 0.000 1.192 61 L HN 0.587 nan 8.230 nan 0.000 0.425 62 S N 3.330 119.097 115.700 0.111 0.000 2.568 62 S HA 0.984 5.453 4.470 -0.001 0.000 0.293 62 S C -0.923 173.718 174.600 0.068 0.000 1.089 62 S CA -0.408 57.843 58.200 0.085 0.000 0.945 62 S CB 1.884 65.113 63.200 0.048 0.000 1.077 62 S HN 0.930 nan 8.310 nan 0.000 0.485 63 A N 1.259 124.117 122.820 0.063 0.000 2.515 63 A HA 0.846 5.165 4.320 -0.001 0.000 0.298 63 A C -1.544 176.051 177.584 0.019 0.000 1.059 63 A CA -0.662 51.396 52.037 0.035 0.000 0.698 63 A CB 1.337 20.360 19.000 0.037 0.000 1.289 63 A HN 0.637 nan 8.150 nan 0.000 0.404 64 V N 1.308 121.225 119.914 0.006 0.000 2.686 64 V HA 0.632 4.752 4.120 -0.001 0.000 0.306 64 V C -0.718 175.338 176.094 -0.062 0.000 1.065 64 V CA -0.576 61.720 62.300 -0.006 0.000 0.894 64 V CB 1.688 33.527 31.823 0.025 0.000 1.004 64 V HN 0.771 nan 8.190 nan 0.000 0.424 65 V N 3.493 123.349 119.914 -0.097 0.000 2.656 65 V HA 0.915 5.034 4.120 -0.001 0.000 0.307 65 V C -0.189 175.879 176.094 -0.043 0.000 1.051 65 V CA -0.246 61.961 62.300 -0.155 0.000 0.893 65 V CB 2.095 33.667 31.823 -0.417 0.000 0.999 65 V HN 1.114 nan 8.190 nan 0.000 0.426 66 S N 3.403 119.056 115.700 -0.079 0.000 2.588 66 S HA 0.817 5.286 4.470 -0.001 0.000 0.269 66 S C -1.736 172.770 174.600 -0.157 0.000 1.157 66 S CA -0.831 57.361 58.200 -0.013 0.000 0.824 66 S CB 1.628 64.843 63.200 0.025 0.000 1.126 66 S HN 0.416 nan 8.310 nan 0.000 0.464 67 Y N -0.014 120.344 120.300 0.096 0.000 2.562 67 Y HA 0.664 5.214 4.550 -0.001 0.000 0.343 67 Y C -2.563 173.352 175.900 0.025 0.000 1.025 67 Y CA -2.180 55.948 58.100 0.046 0.000 1.082 67 Y CB 1.275 39.774 38.460 0.065 0.000 1.264 67 Y HN 0.476 nan 8.280 nan 0.000 0.478 68 P HA 0.078 nan 4.420 nan 0.000 0.269 68 P C -0.859 176.492 177.300 0.085 0.000 1.209 68 P CA 0.289 63.444 63.100 0.093 0.000 0.776 68 P CB 0.209 31.948 31.700 0.066 0.000 0.876 69 N N -0.557 118.178 118.700 0.057 0.000 2.714 69 N HA -0.082 4.657 4.740 -0.001 0.000 0.252 69 N C -0.509 175.034 175.510 0.054 0.000 1.014 69 N CA 0.543 53.619 53.050 0.043 0.000 0.735 69 N CB -1.263 37.241 38.487 0.028 0.000 0.924 69 N HN 0.559 nan 8.380 nan 0.000 0.540 70 A N -0.453 122.415 122.820 0.080 0.000 2.606 70 A HA 0.525 4.844 4.320 -0.001 0.000 0.293 70 A C -1.139 176.509 177.584 0.107 0.000 1.082 70 A CA -0.805 51.291 52.037 0.098 0.000 0.685 70 A CB 1.382 20.471 19.000 0.149 0.000 1.284 70 A HN 0.091 nan 8.150 nan 0.000 0.408 71 D N 1.615 122.076 120.400 0.102 0.000 2.399 71 D HA 0.396 5.036 4.640 -0.001 0.000 0.241 71 D C 0.542 176.925 176.300 0.138 0.000 1.133 71 D CA 0.826 54.884 54.000 0.096 0.000 0.890 71 D CB 1.204 42.051 40.800 0.079 0.000 1.201 71 D HN 0.625 nan 8.370 nan 0.000 0.432 72 S N -0.184 115.581 115.700 0.109 0.000 2.565 72 S HA 0.704 5.174 4.470 -0.001 0.000 0.290 72 S C -0.325 174.346 174.600 0.118 0.000 1.150 72 S CA -1.029 57.240 58.200 0.115 0.000 1.058 72 S CB 1.947 65.183 63.200 0.061 0.000 1.032 72 S HN 0.470 nan 8.310 nan 0.000 0.510 73 A N 2.038 124.940 122.820 0.136 0.000 2.301 73 A HA 0.714 5.033 4.320 -0.001 0.000 0.312 73 A C 0.109 177.729 177.584 0.059 0.000 1.182 73 A CA -0.572 51.542 52.037 0.128 0.000 0.826 73 A CB 0.448 19.564 19.000 0.194 0.000 1.134 73 A HN 0.813 nan 8.150 nan 0.000 0.501 74 T N 1.010 115.603 114.554 0.065 0.000 2.893 74 T HA 0.609 4.958 4.350 -0.001 0.000 0.291 74 T C -1.243 173.497 174.700 0.066 0.000 1.028 74 T CA -0.412 61.719 62.100 0.051 0.000 0.995 74 T CB 1.585 70.482 68.868 0.048 0.000 1.051 74 T HN 1.018 nan 8.240 nan 0.000 0.470 75 V N 2.020 121.974 119.914 0.066 0.000 2.851 75 V HA 0.766 4.886 4.120 -0.001 0.000 0.307 75 V C -1.307 174.849 176.094 0.103 0.000 1.129 75 V CA -0.242 62.112 62.300 0.089 0.000 0.932 75 V CB 2.349 34.227 31.823 0.092 0.000 1.024 75 V HN 0.959 nan 8.190 nan 0.000 0.426 76 S N 4.807 120.584 115.700 0.127 0.000 2.595 76 S HA 0.867 5.337 4.470 -0.001 0.000 0.281 76 S C -1.935 172.811 174.600 0.244 0.000 1.117 76 S CA -0.508 57.782 58.200 0.149 0.000 0.873 76 S CB 2.026 65.282 63.200 0.094 0.000 1.108 76 S HN 0.889 nan 8.310 nan 0.000 0.477 77 Y N 1.018 121.362 120.300 0.073 0.000 2.436 77 Y HA 0.267 4.817 4.550 -0.001 0.000 0.327 77 Y C -1.805 174.145 175.900 0.084 0.000 1.138 77 Y CA -0.841 57.304 58.100 0.074 0.000 1.042 77 Y CB 1.207 39.718 38.460 0.084 0.000 1.302 77 Y HN 0.610 nan 8.280 nan 0.000 0.439 78 D N 5.156 125.226 120.400 -0.549 0.000 2.325 78 D HA 0.372 5.011 4.640 -0.001 0.000 0.251 78 D C -1.039 174.998 176.300 -0.438 0.000 1.196 78 D CA 0.421 54.197 54.000 -0.373 0.000 0.866 78 D CB 1.964 42.584 40.800 -0.301 0.000 1.101 78 D HN 0.327 nan 8.370 nan 0.000 0.476 79 V N 2.696 122.568 119.914 -0.069 0.000 2.752 79 V HA 0.090 4.209 4.120 -0.001 0.000 0.302 79 V C -1.517 174.664 176.094 0.145 0.000 1.133 79 V CA -0.851 61.480 62.300 0.053 0.000 0.919 79 V CB 2.375 34.327 31.823 0.214 0.000 1.026 79 V HN 0.320 nan 8.190 nan 0.000 0.429 80 D N 5.537 125.979 120.400 0.070 0.000 2.422 80 D HA 0.286 4.926 4.640 -0.001 0.000 0.227 80 D C 1.257 177.562 176.300 0.008 0.000 1.190 80 D CA -0.050 53.985 54.000 0.059 0.000 0.905 80 D CB 1.117 41.905 40.800 -0.020 0.000 1.034 80 D HN 0.606 nan 8.370 nan 0.000 0.507 81 L N 2.419 123.660 121.223 0.031 0.000 2.261 81 L HA -0.164 4.175 4.340 -0.001 0.000 0.216 81 L C 1.358 178.077 176.870 -0.252 0.000 1.114 81 L CA 0.715 55.514 54.840 -0.069 0.000 0.777 81 L CB -0.135 41.856 42.059 -0.114 0.000 0.910 81 L HN 0.319 nan 8.230 nan 0.000 0.440 82 D N 0.097 120.203 120.400 -0.491 0.000 2.221 82 D HA -0.152 4.487 4.640 -0.001 0.000 0.204 82 D C 1.485 177.396 176.300 -0.648 0.000 0.982 82 D CA 1.040 54.353 54.000 -1.145 0.000 0.857 82 D CB -0.275 39.965 40.800 -0.933 0.000 0.934 82 D HN 0.377 nan 8.370 nan 0.000 0.475 83 N N -0.160 118.368 118.700 -0.287 0.000 2.270 83 N HA 0.029 4.768 4.740 -0.001 0.000 0.198 83 N C 1.184 176.683 175.510 -0.019 0.000 1.117 83 N CA 0.090 53.068 53.050 -0.121 0.000 0.845 83 N CB 1.440 39.881 38.487 -0.076 0.000 0.980 83 N HN 0.125 nan 8.380 nan 0.000 0.486 84 V N -0.273 119.644 119.914 0.005 0.000 3.137 84 V HA 0.261 4.380 4.120 -0.001 0.000 0.236 84 V C 0.699 176.872 176.094 0.132 0.000 1.260 84 V CA 0.350 62.694 62.300 0.073 0.000 1.244 84 V CB 0.697 32.567 31.823 0.077 0.000 1.016 84 V HN 0.007 nan 8.190 nan 0.000 0.477 85 L N 2.386 123.724 121.223 0.192 0.000 2.344 85 L HA 0.490 4.829 4.340 -0.001 0.000 0.272 85 L C -2.321 174.842 176.870 0.489 0.000 1.035 85 L CA -1.821 53.191 54.840 0.287 0.000 0.807 85 L CB 1.643 43.868 42.059 0.277 0.000 1.237 85 L HN 0.073 nan 8.230 nan 0.000 0.442 86 P HA 0.039 nan 4.420 nan 0.000 0.274 86 P C 0.109 177.439 177.300 0.051 0.000 1.256 86 P CA -0.313 62.942 63.100 0.258 0.000 0.795 86 P CB 0.960 32.746 31.700 0.144 0.000 1.038 87 E N 0.171 120.148 120.200 -0.372 0.000 2.118 87 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 87 E C -0.279 175.951 176.600 -0.617 0.000 0.992 87 E CA 1.228 56.996 56.400 -1.053 0.000 0.804 87 E CB -0.006 29.157 29.700 -0.895 0.000 0.741 87 E HN 0.418 nan 8.360 nan 0.000 0.458 88 W N 0.146 121.294 121.300 -0.255 0.000 2.529 88 W HA 0.402 5.061 4.660 -0.001 0.000 0.321 88 W C -0.484 175.983 176.519 -0.087 0.000 1.047 88 W CA -0.822 56.425 57.345 -0.162 0.000 1.216 88 W CB 1.461 30.802 29.460 -0.199 0.000 1.357 88 W HN -0.201 nan 8.180 nan 0.000 0.489 89 V N 0.094 120.107 119.914 0.165 0.000 3.165 89 V HA 0.684 4.803 4.120 -0.001 0.000 0.309 89 V C -0.846 175.279 176.094 0.051 0.000 1.267 89 V CA -1.805 60.542 62.300 0.079 0.000 1.067 89 V CB 2.155 33.992 31.823 0.023 0.000 1.082 89 V HN 0.532 nan 8.190 nan 0.000 0.451 90 R N 0.046 120.533 120.500 -0.023 0.000 2.750 90 R HA 0.832 5.171 4.340 -0.001 0.000 0.281 90 R C -1.244 174.938 176.300 -0.197 0.000 0.972 90 R CA -0.541 55.520 56.100 -0.065 0.000 0.912 90 R CB 2.330 32.591 30.300 -0.065 0.000 1.187 90 R HN 0.986 nan 8.270 nan 0.000 0.464 91 V N -0.849 118.923 119.914 -0.236 0.000 2.769 91 V HA 1.021 5.140 4.120 -0.001 0.000 0.312 91 V C 0.082 175.977 176.094 -0.331 0.000 1.058 91 V CA -0.435 61.616 62.300 -0.415 0.000 0.952 91 V CB 1.670 33.247 31.823 -0.410 0.000 1.019 91 V HN 0.926 nan 8.190 nan 0.000 0.445 92 G N 1.822 110.129 108.800 -0.822 0.000 2.554 92 G HA2 0.622 4.581 3.960 -0.001 0.000 0.306 92 G HA3 0.622 4.581 3.960 -0.001 0.000 0.306 92 G C -1.995 172.385 174.900 -0.866 0.000 1.320 92 G CA -0.981 43.724 45.100 -0.658 0.000 0.800 92 G HN 0.850 nan 8.290 nan 0.000 0.481 93 L N 0.300 121.192 121.223 -0.550 0.000 2.362 93 L HA 0.798 5.138 4.340 -0.001 0.000 0.271 93 L C -0.008 176.848 176.870 -0.023 0.000 1.002 93 L CA -0.851 53.742 54.840 -0.412 0.000 0.818 93 L CB 2.276 43.863 42.059 -0.787 0.000 1.298 93 L HN 0.580 nan 8.230 nan 0.000 0.420 94 S N 1.096 116.794 115.700 -0.004 0.000 2.569 94 S HA 0.960 5.429 4.470 -0.001 0.000 0.280 94 S C -1.357 173.183 174.600 -0.099 0.000 1.111 94 S CA -0.214 57.948 58.200 -0.063 0.000 0.887 94 S CB 2.026 65.102 63.200 -0.208 0.000 1.095 94 S HN 0.791 nan 8.310 nan 0.000 0.476 95 A N 1.582 124.346 122.820 -0.094 0.000 2.612 95 A HA 0.893 5.213 4.320 -0.001 0.000 0.293 95 A C -0.818 176.735 177.584 -0.052 0.000 1.075 95 A CA -0.300 51.701 52.037 -0.060 0.000 0.680 95 A CB 1.253 20.224 19.000 -0.048 0.000 1.279 95 A HN 1.717 nan 8.150 nan 0.000 0.411 96 S N -0.623 115.062 115.700 -0.024 0.000 2.588 96 S HA 0.905 5.375 4.470 -0.001 0.000 0.269 96 S C -0.560 174.038 174.600 -0.004 0.000 1.157 96 S CA 0.105 58.291 58.200 -0.024 0.000 0.824 96 S CB 1.387 64.567 63.200 -0.032 0.000 1.126 96 S HN 2.236 nan 8.310 nan 0.000 0.464 97 T N -1.744 112.801 114.554 -0.016 0.000 2.883 97 T HA 0.917 5.267 4.350 -0.001 0.000 0.296 97 T C 0.380 175.048 174.700 -0.054 0.000 1.117 97 T CA -0.246 61.844 62.100 -0.017 0.000 1.006 97 T CB 1.270 70.136 68.868 -0.004 0.000 1.191 97 T HN 1.362 nan 8.240 nan 0.000 0.508 98 G N -0.056 108.688 108.800 -0.094 0.000 3.359 98 G HA2 0.460 4.420 3.960 -0.001 0.000 0.187 98 G HA3 0.460 4.420 3.960 -0.001 0.000 0.187 98 G C 0.520 175.297 174.900 -0.205 0.000 1.294 98 G CA -0.046 44.965 45.100 -0.149 0.000 0.769 98 G HN 0.789 nan 8.290 nan 0.000 0.733 99 L N -0.415 120.590 121.223 -0.364 0.000 2.056 99 L HA 0.304 4.644 4.340 -0.001 0.000 0.207 99 L C 0.355 176.943 176.870 -0.470 0.000 1.078 99 L CA 0.932 55.476 54.840 -0.493 0.000 0.749 99 L CB -0.695 40.892 42.059 -0.785 0.000 0.901 99 L HN 0.291 nan 8.230 nan 0.000 0.433 100 Y N 1.274 121.489 120.300 -0.142 0.000 2.352 100 Y HA 0.511 5.061 4.550 -0.001 0.000 0.326 100 Y C 0.511 176.373 175.900 -0.064 0.000 1.166 100 Y CA -1.438 56.607 58.100 -0.092 0.000 1.182 100 Y CB 0.621 39.012 38.460 -0.114 0.000 1.216 100 Y HN 0.068 nan 8.280 nan 0.000 0.474 101 K N 1.087 121.578 120.400 0.152 0.000 2.331 101 K HA 0.787 5.106 4.320 -0.001 0.000 0.238 101 K C -1.215 175.444 176.600 0.098 0.000 1.058 101 K CA -0.892 55.448 56.287 0.089 0.000 0.871 101 K CB 2.867 35.401 32.500 0.057 0.000 1.292 101 K HN 0.869 nan 8.250 nan 0.000 0.470 102 E N -0.894 119.354 120.200 0.081 0.000 2.389 102 E HA 0.148 4.498 4.350 -0.001 0.000 0.281 102 E C -1.399 175.250 176.600 0.082 0.000 1.111 102 E CA -0.905 55.549 56.400 0.090 0.000 0.869 102 E CB 0.768 30.537 29.700 0.115 0.000 1.259 102 E HN 0.666 nan 8.360 nan 0.000 0.434 103 T N -0.282 114.326 114.554 0.090 0.000 2.889 103 T HA 0.434 4.784 4.350 -0.001 0.000 0.291 103 T C -0.156 174.610 174.700 0.110 0.000 0.995 103 T CA -0.686 61.463 62.100 0.083 0.000 1.092 103 T CB 0.332 69.249 68.868 0.083 0.000 0.954 103 T HN 0.511 nan 8.240 nan 0.000 0.506 104 N N 1.298 120.050 118.700 0.086 0.000 2.886 104 N HA 0.257 4.997 4.740 -0.001 0.000 0.285 104 N C -0.992 174.567 175.510 0.081 0.000 1.706 104 N CA -0.554 52.554 53.050 0.096 0.000 0.904 104 N CB 0.909 39.424 38.487 0.046 0.000 1.224 104 N HN 0.597 nan 8.380 nan 0.000 0.488 105 T N 1.281 115.911 114.554 0.127 0.000 2.780 105 T HA 0.283 4.632 4.350 -0.001 0.000 0.294 105 T C 0.223 175.022 174.700 0.166 0.000 0.949 105 T CA -0.149 62.015 62.100 0.106 0.000 1.074 105 T CB 1.019 69.954 68.868 0.112 0.000 0.910 105 T HN 0.110 nan 8.240 nan 0.000 0.501 106 I N 4.718 125.337 120.570 0.082 0.000 2.330 106 I HA 0.212 4.381 4.170 -0.001 0.000 0.289 106 I C 0.484 176.732 176.117 0.220 0.000 1.001 106 I CA -0.680 60.712 61.300 0.152 0.000 1.193 106 I CB 1.207 39.184 38.000 -0.038 0.000 1.345 106 I HN 0.544 nan 8.210 nan 0.000 0.461 107 L N 4.598 126.018 121.223 0.328 0.000 2.375 107 L HA 0.097 4.437 4.340 -0.001 0.000 0.215 107 L C 0.856 178.028 176.870 0.503 0.000 1.108 107 L CA 0.667 55.724 54.840 0.360 0.000 0.830 107 L CB -0.322 41.878 42.059 0.235 0.000 0.959 107 L HN 0.787 nan 8.230 nan 0.000 0.457 108 S N -2.961 113.084 115.700 0.576 0.000 2.567 108 S HA 0.547 5.016 4.470 -0.001 0.000 0.270 108 S C -2.090 172.969 174.600 0.764 0.000 1.152 108 S CA -0.815 57.733 58.200 0.579 0.000 0.835 108 S CB 1.544 64.956 63.200 0.353 0.000 1.115 108 S HN 0.088 nan 8.310 nan 0.000 0.459 109 W N 2.306 123.919 121.300 0.521 0.000 3.615 109 W HA 0.668 5.328 4.660 -0.001 0.000 0.319 109 W C -1.460 175.309 176.519 0.418 0.000 1.172 109 W CA -0.126 57.547 57.345 0.547 0.000 1.240 109 W CB 1.431 31.310 29.460 0.698 0.000 1.313 109 W HN 1.378 nan 8.180 nan 0.000 0.487 110 S N 4.644 120.481 115.700 0.228 0.000 2.569 110 S HA 0.894 5.364 4.470 -0.001 0.000 0.280 110 S C -1.664 172.681 174.600 -0.424 0.000 1.111 110 S CA -0.652 57.386 58.200 -0.271 0.000 0.887 110 S CB 2.698 65.841 63.200 -0.095 0.000 1.095 110 S HN 0.703 nan 8.310 nan 0.000 0.476 111 F N 0.692 119.952 119.950 -1.150 0.000 2.596 111 F HA 0.670 5.196 4.527 -0.001 0.000 0.311 111 F C -1.319 174.091 175.800 -0.650 0.000 1.116 111 F CA -0.017 57.435 58.000 -0.913 0.000 0.957 111 F CB 2.175 40.378 39.000 -1.329 0.000 1.250 111 F HN 0.751 nan 8.300 nan 0.000 0.444 112 T N 3.569 117.544 114.554 -0.965 0.000 2.928 112 T HA 0.494 4.844 4.350 -0.001 0.000 0.296 112 T C -1.355 172.939 174.700 -0.677 0.000 1.000 112 T CA -0.747 61.039 62.100 -0.524 0.000 0.989 112 T CB 1.528 70.268 68.868 -0.214 0.000 1.005 112 T HN 0.570 nan 8.240 nan 0.000 0.442 113 S N 2.789 118.303 115.700 -0.309 0.000 2.532 113 S HA 0.683 5.153 4.470 -0.001 0.000 0.299 113 S C -1.200 173.407 174.600 0.011 0.000 1.105 113 S CA -0.770 57.383 58.200 -0.078 0.000 1.018 113 S CB 0.631 63.951 63.200 0.200 0.000 1.021 113 S HN 0.585 nan 8.310 nan 0.000 0.483 114 K N 3.514 123.928 120.400 0.023 0.000 2.427 114 K HA 0.580 4.899 4.320 -0.001 0.000 0.252 114 K C -1.512 175.100 176.600 0.020 0.000 0.931 114 K CA -0.607 55.689 56.287 0.016 0.000 0.793 114 K CB 1.891 34.387 32.500 -0.007 0.000 1.211 114 K HN 0.537 nan 8.250 nan 0.000 0.426 115 L N 2.935 124.157 121.223 -0.001 0.000 2.376 115 L HA 0.425 4.765 4.340 -0.001 0.000 0.275 115 L C -0.817 176.046 176.870 -0.011 0.000 0.987 115 L CA -0.671 54.153 54.840 -0.027 0.000 0.828 115 L CB 1.799 43.789 42.059 -0.115 0.000 1.249 115 L HN 0.468 nan 8.230 nan 0.000 0.409 116 K N 2.714 123.113 120.400 -0.001 0.000 2.367 116 K HA 0.406 4.726 4.320 -0.001 0.000 0.263 116 K C -0.535 176.071 176.600 0.009 0.000 1.000 116 K CA -0.164 56.129 56.287 0.011 0.000 0.891 116 K CB 1.768 34.273 32.500 0.009 0.000 1.117 116 K HN 0.523 nan 8.250 nan 0.000 0.443 117 S N 2.521 118.229 115.700 0.014 0.000 2.671 117 S HA 0.189 4.658 4.470 -0.001 0.000 0.272 117 S C -0.006 174.608 174.600 0.023 0.000 1.174 117 S CA -0.640 57.570 58.200 0.017 0.000 1.004 117 S CB 0.452 63.663 63.200 0.019 0.000 1.077 117 S HN 0.714 nan 8.310 nan 0.000 0.553 118 N N 1.209 119.924 118.700 0.026 0.000 2.971 118 N HA 0.274 5.013 4.740 -0.001 0.000 0.294 118 N C -1.234 174.292 175.510 0.026 0.000 1.210 118 N CA 0.046 53.110 53.050 0.024 0.000 1.157 118 N CB 0.192 38.694 38.487 0.025 0.000 1.450 118 N HN 0.228 nan 8.380 nan 0.000 0.527 119 S N -1.184 114.533 115.700 0.029 0.000 2.595 119 S HA 0.240 4.710 4.470 -0.001 0.000 0.270 119 S C -0.783 173.843 174.600 0.043 0.000 1.145 119 S CA -1.125 57.095 58.200 0.033 0.000 0.825 119 S CB 0.992 64.212 63.200 0.034 0.000 1.107 119 S HN 0.393 nan 8.310 nan 0.000 0.461 120 T N 1.495 116.077 114.554 0.047 0.000 2.761 120 T HA 0.252 4.602 4.350 -0.001 0.000 0.287 120 T C 0.564 175.345 174.700 0.135 0.000 0.931 120 T CA 0.396 62.537 62.100 0.068 0.000 1.164 120 T CB -0.253 68.649 68.868 0.056 0.000 0.876 120 T HN 0.873 nan 8.240 nan 0.000 0.534 121 H N 0.900 119.969 119.070 -0.003 0.000 3.141 121 H HA -0.186 4.369 4.556 -0.001 0.000 0.260 121 H C 0.020 175.347 175.328 -0.001 0.000 1.132 121 H CA 1.332 57.378 56.048 -0.004 0.000 1.171 121 H CB -1.494 28.265 29.762 -0.005 0.000 1.274 121 H HN 0.897 nan 8.280 nan 0.000 0.329 122 E N 1.566 121.847 120.200 0.135 0.000 1.791 122 E HA 0.126 4.476 4.350 -0.001 0.000 0.263 122 E C -0.123 176.520 176.600 0.072 0.000 1.213 122 E CA 0.265 56.704 56.400 0.066 0.000 0.991 122 E CB 0.248 29.974 29.700 0.043 0.000 1.068 122 E HN 0.264 nan 8.360 nan 0.000 0.417 123 T N 2.539 117.145 114.554 0.086 0.000 2.807 123 T HA 0.320 4.670 4.350 -0.001 0.000 0.279 123 T C -0.219 174.507 174.700 0.042 0.000 0.993 123 T CA -0.871 61.272 62.100 0.072 0.000 0.970 123 T CB 1.014 69.955 68.868 0.122 0.000 0.950 123 T HN 0.164 nan 8.240 nan 0.000 0.441 124 N N 1.429 120.147 118.700 0.031 0.000 2.399 124 N HA 0.789 5.528 4.740 -0.001 0.000 0.295 124 N C -0.903 174.632 175.510 0.041 0.000 1.048 124 N CA -0.449 52.624 53.050 0.039 0.000 0.886 124 N CB 1.724 40.234 38.487 0.038 0.000 1.185 124 N HN 0.857 nan 8.380 nan 0.000 0.487 125 A N 1.035 123.891 122.820 0.059 0.000 2.587 125 A HA 0.796 5.116 4.320 -0.001 0.000 0.293 125 A C -1.859 175.785 177.584 0.101 0.000 1.087 125 A CA -0.501 51.574 52.037 0.063 0.000 0.692 125 A CB 1.255 20.277 19.000 0.037 0.000 1.291 125 A HN 0.538 nan 8.150 nan 0.000 0.407 126 L N 0.891 122.185 121.223 0.118 0.000 2.455 126 L HA 0.844 5.184 4.340 -0.001 0.000 0.264 126 L C -1.170 175.785 176.870 0.142 0.000 0.968 126 L CA -0.021 54.919 54.840 0.166 0.000 0.827 126 L CB 2.120 44.327 42.059 0.246 0.000 1.317 126 L HN 1.054 nan 8.230 nan 0.000 0.407 127 H N 3.964 123.024 119.070 -0.017 0.000 3.029 127 H HA 0.711 5.266 4.556 -0.001 0.000 0.358 127 H C -1.995 173.239 175.328 -0.157 0.000 1.129 127 H CA -0.583 55.370 56.048 -0.159 0.000 1.230 127 H CB 1.420 31.087 29.762 -0.157 0.000 1.827 127 H HN 0.563 nan 8.280 nan 0.000 0.530 128 F N 3.330 122.641 119.950 -1.065 0.000 2.591 128 F HA 0.600 5.127 4.527 -0.001 0.000 0.309 128 F C -1.686 173.396 175.800 -1.196 0.000 1.098 128 F CA -1.335 56.003 58.000 -1.104 0.000 0.937 128 F CB 1.775 40.039 39.000 -1.226 0.000 1.250 128 F HN 0.616 nan 8.300 nan 0.000 0.447 129 M N 4.336 123.488 119.600 -0.748 0.000 2.213 129 M HA 0.635 5.114 4.480 -0.001 0.000 0.286 129 M C -2.529 173.490 176.300 -0.468 0.000 1.008 129 M CA -0.323 54.679 55.300 -0.496 0.000 0.937 129 M CB 1.562 34.020 32.600 -0.236 0.000 1.600 129 M HN 0.646 nan 8.290 nan 0.000 0.450 130 F N 4.028 123.952 119.950 -0.044 0.000 2.403 130 F HA 0.458 4.984 4.527 -0.001 0.000 0.355 130 F C 0.715 176.396 175.800 -0.198 0.000 1.119 130 F CA -0.610 57.253 58.000 -0.229 0.000 1.007 130 F CB 1.091 39.798 39.000 -0.488 0.000 1.194 130 F HN 0.627 nan 8.300 nan 0.000 0.443 131 N N 1.876 120.572 118.700 -0.007 0.000 2.205 131 N HA 0.027 4.766 4.740 -0.001 0.000 0.201 131 N C -0.490 175.031 175.510 0.018 0.000 1.128 131 N CA 0.282 53.358 53.050 0.043 0.000 0.867 131 N CB 0.847 39.365 38.487 0.051 0.000 0.996 131 N HN 0.690 nan 8.380 nan 0.000 0.503 132 Q N -0.199 119.534 119.800 -0.112 0.000 2.378 132 Q HA 0.288 4.627 4.340 -0.001 0.000 0.262 132 Q C -1.866 174.015 176.000 -0.198 0.000 0.978 132 Q CA -0.430 55.351 55.803 -0.036 0.000 0.918 132 Q CB 1.039 29.797 28.738 0.034 0.000 1.415 132 Q HN -0.129 nan 8.270 nan 0.000 0.409 133 F N 1.423 121.440 119.950 0.112 0.000 2.450 133 F HA 0.582 5.109 4.527 -0.001 0.000 0.332 133 F C 0.633 176.461 175.800 0.047 0.000 1.093 133 F CA -0.426 57.607 58.000 0.055 0.000 1.003 133 F CB 2.060 41.063 39.000 0.004 0.000 1.151 133 F HN 0.565 nan 8.300 nan 0.000 0.474 134 S N 1.333 117.142 115.700 0.181 0.000 2.690 134 S HA 0.407 4.877 4.470 -0.001 0.000 0.291 134 S C 0.825 175.486 174.600 0.101 0.000 1.138 134 S CA -0.889 57.382 58.200 0.118 0.000 1.013 134 S CB 1.803 65.051 63.200 0.080 0.000 1.053 134 S HN 0.727 nan 8.310 nan 0.000 0.539 135 K N -0.107 120.335 120.400 0.070 0.000 2.103 135 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 135 K C -0.093 176.528 176.600 0.035 0.000 1.048 135 K CA 1.696 58.011 56.287 0.048 0.000 0.930 135 K CB -0.123 32.398 32.500 0.036 0.000 0.716 135 K HN 0.692 nan 8.250 nan 0.000 0.444 136 D N 0.370 120.790 120.400 0.033 0.000 2.460 136 D HA 0.040 4.680 4.640 -0.001 0.000 0.268 136 D C -1.303 175.010 176.300 0.022 0.000 1.153 136 D CA -0.307 53.704 54.000 0.018 0.000 0.929 136 D CB 0.788 41.593 40.800 0.008 0.000 1.015 136 D HN -0.158 nan 8.370 nan 0.000 0.502 137 Q N 2.636 122.454 119.800 0.029 0.000 2.835 137 Q HA 0.162 4.502 4.340 -0.001 0.000 0.235 137 Q C 0.808 176.807 176.000 -0.002 0.000 1.313 137 Q CA -0.011 55.812 55.803 0.034 0.000 1.053 137 Q CB 0.332 29.101 28.738 0.053 0.000 1.443 137 Q HN 0.270 nan 8.270 nan 0.000 0.576 138 K N 0.776 121.158 120.400 -0.031 0.000 2.442 138 K HA -0.150 4.170 4.320 -0.001 0.000 0.199 138 K C 0.177 176.662 176.600 -0.191 0.000 1.044 138 K CA 1.327 57.549 56.287 -0.107 0.000 0.941 138 K CB 0.310 32.729 32.500 -0.134 0.000 0.759 138 K HN 0.577 nan 8.250 nan 0.000 0.472 139 D N -0.282 120.059 120.400 -0.099 0.000 2.349 139 D HA 0.022 4.662 4.640 -0.001 0.000 0.214 139 D C 0.272 176.511 176.300 -0.102 0.000 1.063 139 D CA 0.103 54.010 54.000 -0.155 0.000 0.847 139 D CB 0.080 40.875 40.800 -0.008 0.000 0.933 139 D HN 0.031 nan 8.370 nan 0.000 0.513 140 L N 0.614 121.832 121.223 -0.007 0.000 2.346 140 L HA 0.471 4.810 4.340 -0.001 0.000 0.274 140 L C -0.327 176.581 176.870 0.063 0.000 1.007 140 L CA -1.020 53.837 54.840 0.029 0.000 0.818 140 L CB 2.537 44.602 42.059 0.010 0.000 1.284 140 L HN -0.177 nan 8.230 nan 0.000 0.424 141 I N 4.451 125.051 120.570 0.050 0.000 2.306 141 I HA 0.278 4.447 4.170 -0.001 0.000 0.288 141 I C -0.356 175.767 176.117 0.011 0.000 1.036 141 I CA -0.346 60.973 61.300 0.031 0.000 1.221 141 I CB 1.002 38.979 38.000 -0.039 0.000 1.385 141 I HN 0.326 nan 8.210 nan 0.000 0.472 142 L N 7.171 128.395 121.223 0.002 0.000 2.292 142 L HA 0.405 4.745 4.340 -0.001 0.000 0.284 142 L C -0.067 176.790 176.870 -0.022 0.000 1.065 142 L CA -0.334 54.496 54.840 -0.017 0.000 0.806 142 L CB 0.807 42.851 42.059 -0.025 0.000 1.175 142 L HN 0.576 nan 8.230 nan 0.000 0.431 143 Q N 1.534 121.317 119.800 -0.028 0.000 2.387 143 Q HA 0.625 4.964 4.340 -0.001 0.000 0.273 143 Q C 0.455 176.428 176.000 -0.046 0.000 1.089 143 Q CA -0.263 55.519 55.803 -0.036 0.000 0.824 143 Q CB 2.472 31.188 28.738 -0.037 0.000 1.367 143 Q HN 0.809 nan 8.270 nan 0.000 0.443 144 G N 1.813 110.585 108.800 -0.047 0.000 2.574 144 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.286 144 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.286 144 G C -0.131 174.743 174.900 -0.043 0.000 1.212 144 G CA 0.321 45.391 45.100 -0.049 0.000 0.979 144 G HN 0.758 nan 8.290 nan 0.000 0.557 145 D N 1.920 122.293 120.400 -0.045 0.000 2.328 145 D HA 0.420 5.059 4.640 -0.001 0.000 0.226 145 D C 1.393 177.667 176.300 -0.043 0.000 1.066 145 D CA 0.861 54.838 54.000 -0.039 0.000 0.861 145 D CB -0.197 40.582 40.800 -0.035 0.000 0.912 145 D HN 0.865 nan 8.370 nan 0.000 0.521 146 A N 1.187 123.975 122.820 -0.053 0.000 2.520 146 A HA 0.413 4.732 4.320 -0.001 0.000 0.245 146 A C 0.803 178.350 177.584 -0.061 0.000 1.072 146 A CA 0.149 52.146 52.037 -0.068 0.000 0.761 146 A CB 0.066 19.018 19.000 -0.080 0.000 1.004 146 A HN 0.173 nan 8.150 nan 0.000 0.499 147 T N -0.626 113.887 114.554 -0.069 0.000 2.883 147 T HA 0.799 5.148 4.350 -0.001 0.000 0.301 147 T C -0.279 174.378 174.700 -0.073 0.000 1.158 147 T CA -0.067 62.001 62.100 -0.054 0.000 1.007 147 T CB 1.558 70.407 68.868 -0.032 0.000 1.186 147 T HN 1.232 nan 8.240 nan 0.000 0.499 148 T N -2.479 112.049 114.554 -0.043 0.000 2.888 148 T HA 0.798 5.148 4.350 -0.001 0.000 0.288 148 T C 1.113 175.830 174.700 0.029 0.000 1.063 148 T CA -0.085 62.002 62.100 -0.023 0.000 1.010 148 T CB 1.181 70.061 68.868 0.020 0.000 1.214 148 T HN 2.111 nan 8.240 nan 0.000 0.533 149 G N 0.516 109.362 108.800 0.076 0.000 2.308 149 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.221 149 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.221 149 G C 0.372 175.311 174.900 0.066 0.000 1.032 149 G CA -0.006 45.139 45.100 0.075 0.000 0.623 149 G HN 1.195 nan 8.290 nan 0.000 0.506 150 T N 2.827 117.410 114.554 0.050 0.000 2.891 150 T HA 0.418 4.767 4.350 -0.001 0.000 0.258 150 T C 0.500 175.239 174.700 0.064 0.000 0.942 150 T CA 0.888 63.016 62.100 0.046 0.000 1.200 150 T CB 0.124 69.011 68.868 0.031 0.000 0.922 150 T HN 0.523 nan 8.240 nan 0.000 0.585 151 D N 2.032 122.473 120.400 0.068 0.000 3.041 151 D HA -0.183 4.456 4.640 -0.001 0.000 0.220 151 D C 1.237 177.600 176.300 0.106 0.000 1.157 151 D CA 1.568 55.615 54.000 0.077 0.000 0.876 151 D CB -1.494 39.349 40.800 0.072 0.000 1.107 151 D HN 1.075 nan 8.370 nan 0.000 0.422 152 G N -0.725 108.150 108.800 0.125 0.000 2.136 152 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.242 152 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.242 152 G C 0.176 175.250 174.900 0.290 0.000 0.989 152 G CA 0.416 45.625 45.100 0.181 0.000 0.682 152 G HN 0.449 nan 8.290 nan 0.000 0.522 153 N N -0.773 118.056 118.700 0.215 0.000 2.518 153 N HA 0.715 5.454 4.740 -0.001 0.000 0.284 153 N C -0.609 174.882 175.510 -0.031 0.000 1.230 153 N CA -0.666 52.496 53.050 0.187 0.000 0.941 153 N CB 1.645 40.200 38.487 0.113 0.000 1.219 153 N HN 0.320 nan 8.380 nan 0.000 0.560 154 L N 1.015 122.059 121.223 -0.298 0.000 2.298 154 L HA 0.364 4.703 4.340 -0.001 0.000 0.284 154 L C -0.678 176.054 176.870 -0.232 0.000 1.013 154 L CA -0.286 54.269 54.840 -0.475 0.000 0.824 154 L CB 0.714 42.145 42.059 -1.047 0.000 1.221 154 L HN 0.281 nan 8.230 nan 0.000 0.418 155 E N 6.163 126.277 120.200 -0.143 0.000 2.014 155 E HA 0.173 4.522 4.350 -0.001 0.000 0.275 155 E C 0.893 177.438 176.600 -0.090 0.000 0.997 155 E CA -0.129 56.224 56.400 -0.078 0.000 0.804 155 E CB 1.424 31.101 29.700 -0.038 0.000 1.090 155 E HN 0.779 nan 8.360 nan 0.000 0.401 156 L N 1.446 122.614 121.223 -0.092 0.000 2.046 156 L HA -0.123 4.216 4.340 -0.001 0.000 0.208 156 L C 1.384 178.217 176.870 -0.062 0.000 1.077 156 L CA 1.291 56.075 54.840 -0.094 0.000 0.747 156 L CB -0.293 41.705 42.059 -0.101 0.000 0.896 156 L HN 0.386 nan 8.230 nan 0.000 0.432 157 T N -2.948 111.583 114.554 -0.038 0.000 2.940 157 T HA 0.363 4.712 4.350 -0.001 0.000 0.288 157 T C -0.044 174.645 174.700 -0.018 0.000 1.033 157 T CA -0.913 61.171 62.100 -0.027 0.000 1.033 157 T CB 2.051 70.910 68.868 -0.014 0.000 1.079 157 T HN -0.015 nan 8.240 nan 0.000 0.496 158 R N 0.777 121.267 120.500 -0.017 0.000 2.504 158 R HA 0.368 4.708 4.340 -0.001 0.000 0.291 158 R C -1.098 175.201 176.300 -0.001 0.000 0.974 158 R CA 0.101 56.194 56.100 -0.011 0.000 1.077 158 R CB -0.131 30.161 30.300 -0.013 0.000 0.926 158 R HN 0.539 nan 8.270 nan 0.000 0.407 159 V N 4.428 124.344 119.914 0.002 0.000 2.577 159 V HA 0.164 4.284 4.120 -0.001 0.000 0.303 159 V C 0.033 176.132 176.094 0.009 0.000 1.042 159 V CA -0.692 61.614 62.300 0.010 0.000 0.872 159 V CB 1.923 33.755 31.823 0.016 0.000 0.998 159 V HN 1.032 nan 8.190 nan 0.000 0.423 160 S N 3.322 119.028 115.700 0.011 0.000 2.596 160 S HA 0.086 4.555 4.470 -0.001 0.000 0.260 160 S C 1.529 176.136 174.600 0.011 0.000 1.336 160 S CA 0.266 58.472 58.200 0.009 0.000 0.993 160 S CB 1.017 64.223 63.200 0.010 0.000 0.923 160 S HN 1.117 nan 8.310 nan 0.000 0.567 161 S N 1.264 116.970 115.700 0.010 0.000 2.419 161 S HA -0.207 4.263 4.470 -0.001 0.000 0.233 161 S C 1.301 175.910 174.600 0.014 0.000 1.016 161 S CA 1.147 59.354 58.200 0.012 0.000 0.974 161 S CB -1.146 62.060 63.200 0.010 0.000 0.786 161 S HN 0.956 nan 8.310 nan 0.000 0.492 162 N N 1.041 119.749 118.700 0.014 0.000 2.463 162 N HA 0.323 5.062 4.740 -0.001 0.000 0.181 162 N C 1.250 176.771 175.510 0.019 0.000 1.078 162 N CA 0.754 53.813 53.050 0.015 0.000 0.902 162 N CB -0.342 38.153 38.487 0.014 0.000 0.970 162 N HN 0.558 nan 8.380 nan 0.000 0.451 163 G N -0.727 108.085 108.800 0.020 0.000 2.192 163 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.193 163 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.193 163 G C -0.050 174.865 174.900 0.026 0.000 0.999 163 G CA 0.045 45.160 45.100 0.024 0.000 0.659 163 G HN 0.768 nan 8.290 nan 0.000 0.503 164 S N 1.710 117.424 115.700 0.023 0.000 2.523 164 S HA 0.674 5.144 4.470 -0.001 0.000 0.275 164 S C -1.774 172.841 174.600 0.025 0.000 1.281 164 S CA -0.953 57.262 58.200 0.025 0.000 1.050 164 S CB 2.130 65.344 63.200 0.022 0.000 0.937 164 S HN 0.339 nan 8.310 nan 0.000 0.492 165 P HA 0.149 nan 4.420 nan 0.000 0.271 165 P C -0.909 176.405 177.300 0.024 0.000 1.218 165 P CA -0.239 62.880 63.100 0.031 0.000 0.780 165 P CB 0.518 32.244 31.700 0.044 0.000 0.901 166 Q N 0.917 120.727 119.800 0.015 0.000 2.266 166 Q HA 0.501 4.840 4.340 -0.001 0.000 0.261 166 Q C 0.717 176.718 176.000 0.001 0.000 0.985 166 Q CA -0.565 55.242 55.803 0.006 0.000 0.873 166 Q CB 1.890 30.627 28.738 -0.002 0.000 1.306 166 Q HN 0.547 nan 8.270 nan 0.000 0.447 167 G N 0.089 108.884 108.800 -0.009 0.000 2.588 167 G HA2 0.267 4.227 3.960 -0.001 0.000 0.281 167 G HA3 0.267 4.227 3.960 -0.001 0.000 0.281 167 G C -0.432 174.445 174.900 -0.038 0.000 1.236 167 G CA -0.453 44.631 45.100 -0.027 0.000 0.969 167 G HN 0.636 nan 8.290 nan 0.000 0.504 168 S N -1.478 114.189 115.700 -0.055 0.000 3.356 168 S HA -0.112 4.357 4.470 -0.001 0.000 0.376 168 S C 0.172 174.747 174.600 -0.041 0.000 0.924 168 S CA 0.994 59.162 58.200 -0.053 0.000 1.316 168 S CB -1.312 61.855 63.200 -0.054 0.000 0.922 168 S HN 1.161 nan 8.310 nan 0.000 0.553 169 S N 0.448 116.125 115.700 -0.038 0.000 2.540 169 S HA 0.788 5.257 4.470 -0.001 0.000 0.275 169 S C -0.623 173.953 174.600 -0.041 0.000 1.123 169 S CA -0.335 57.844 58.200 -0.035 0.000 0.907 169 S CB 1.562 64.747 63.200 -0.026 0.000 1.081 169 S HN 0.901 nan 8.310 nan 0.000 0.476 170 V N 1.185 121.070 119.914 -0.048 0.000 2.841 170 V HA 1.020 5.139 4.120 -0.001 0.000 0.310 170 V C 0.228 176.284 176.094 -0.064 0.000 1.090 170 V CA -0.479 61.785 62.300 -0.061 0.000 0.930 170 V CB 1.220 32.999 31.823 -0.073 0.000 1.014 170 V HN 1.151 nan 8.190 nan 0.000 0.425 171 G N 2.562 111.318 108.800 -0.073 0.000 2.742 171 G HA2 0.800 4.759 3.960 -0.001 0.000 0.296 171 G HA3 0.800 4.759 3.960 -0.001 0.000 0.296 171 G C -1.479 173.372 174.900 -0.081 0.000 1.436 171 G CA -0.963 44.094 45.100 -0.072 0.000 0.928 171 G HN 0.743 nan 8.290 nan 0.000 0.520 172 R N -0.620 119.841 120.500 -0.065 0.000 2.774 172 R HA 0.812 5.151 4.340 -0.001 0.000 0.272 172 R C -1.112 175.172 176.300 -0.026 0.000 1.000 172 R CA -0.866 55.217 56.100 -0.028 0.000 0.906 172 R CB 2.670 32.978 30.300 0.013 0.000 1.227 172 R HN 0.906 nan 8.270 nan 0.000 0.468 173 A N 2.156 124.963 122.820 -0.022 0.000 2.402 173 A HA 0.644 4.963 4.320 -0.001 0.000 0.291 173 A C -1.597 176.019 177.584 0.054 0.000 1.051 173 A CA -0.557 51.474 52.037 -0.010 0.000 0.716 173 A CB 0.841 19.800 19.000 -0.069 0.000 1.223 173 A HN 0.375 nan 8.150 nan 0.000 0.425 174 L N 1.976 123.254 121.223 0.091 0.000 2.346 174 L HA 0.597 4.936 4.340 -0.001 0.000 0.274 174 L C -0.202 176.757 176.870 0.148 0.000 1.007 174 L CA -0.429 54.472 54.840 0.102 0.000 0.818 174 L CB 1.389 43.450 42.059 0.003 0.000 1.284 174 L HN 0.687 nan 8.230 nan 0.000 0.424 175 F N 1.077 121.036 119.950 0.015 0.000 2.529 175 F HA 0.054 4.580 4.527 -0.001 0.000 0.365 175 F C 1.119 176.872 175.800 -0.078 0.000 1.102 175 F CA 0.055 57.958 58.000 -0.162 0.000 1.271 175 F CB 0.442 39.147 39.000 -0.493 0.000 1.120 175 F HN 0.493 nan 8.300 nan 0.000 0.579 176 Y N 4.482 124.212 120.300 -0.951 0.000 2.081 176 Y HA -0.090 4.459 4.550 -0.001 0.000 0.280 176 Y C 1.361 176.965 175.900 -0.494 0.000 1.163 176 Y CA 1.751 59.462 58.100 -0.649 0.000 1.135 176 Y CB -0.608 37.487 38.460 -0.609 0.000 0.970 176 Y HN 0.598 nan 8.280 nan 0.000 0.498 177 A N 1.011 123.534 122.820 -0.496 0.000 2.440 177 A HA 0.329 4.649 4.320 -0.001 0.000 0.251 177 A C -2.402 175.231 177.584 0.082 0.000 1.089 177 A CA -1.285 50.709 52.037 -0.071 0.000 0.779 177 A CB -0.428 18.666 19.000 0.156 0.000 1.022 177 A HN 0.198 nan 8.150 nan 0.000 0.492 178 P HA 0.308 nan 4.420 nan 0.000 0.272 178 P C -0.837 176.698 177.300 0.392 0.000 1.223 178 P CA -0.126 63.081 63.100 0.179 0.000 0.784 178 P CB 0.801 32.557 31.700 0.094 0.000 0.923 179 V N 2.126 122.253 119.914 0.354 0.000 2.495 179 V HA 0.190 4.309 4.120 -0.001 0.000 0.298 179 V C 0.054 176.202 176.094 0.090 0.000 1.031 179 V CA -0.476 61.990 62.300 0.276 0.000 0.871 179 V CB 1.181 33.098 31.823 0.157 0.000 0.988 179 V HN 0.576 nan 8.190 nan 0.000 0.432 180 H N 3.838 122.671 119.070 -0.395 0.000 3.008 180 H HA 0.231 4.787 4.556 -0.001 0.000 0.268 180 H C 0.938 176.002 175.328 -0.441 0.000 1.323 180 H CA -0.520 54.901 56.048 -1.044 0.000 1.401 180 H CB 0.787 29.761 29.762 -1.313 0.000 1.556 180 H HN 0.666 nan 8.280 nan 0.000 0.502 181 I N 5.729 126.212 120.570 -0.146 0.000 2.394 181 I HA -0.104 4.065 4.170 -0.001 0.000 0.251 181 I C 0.169 176.378 176.117 0.152 0.000 1.136 181 I CA 0.769 62.092 61.300 0.038 0.000 1.425 181 I CB 0.027 38.091 38.000 0.107 0.000 1.079 181 I HN 0.573 nan 8.210 nan 0.000 0.425 182 W N -0.850 120.403 121.300 -0.078 0.000 3.005 182 W HA 0.606 5.265 4.660 -0.001 0.000 0.343 182 W C -1.197 175.223 176.519 -0.164 0.000 1.243 182 W CA -0.777 56.519 57.345 -0.080 0.000 1.186 182 W CB 0.753 30.231 29.460 0.030 0.000 1.453 182 W HN -0.216 nan 8.180 nan 0.000 0.575 183 E N 0.612 121.006 120.200 0.324 0.000 2.347 183 E HA 0.189 4.539 4.350 -0.001 0.000 0.285 183 E C 0.649 177.466 176.600 0.363 0.000 0.925 183 E CA 0.021 56.530 56.400 0.182 0.000 0.779 183 E CB 2.463 32.079 29.700 -0.140 0.000 1.233 183 E HN 0.460 nan 8.360 nan 0.000 0.414 184 S N 1.332 117.278 115.700 0.411 0.000 2.420 184 S HA -0.141 4.328 4.470 -0.001 0.000 0.237 184 S C 1.251 175.941 174.600 0.149 0.000 1.023 184 S CA 1.371 59.736 58.200 0.276 0.000 0.991 184 S CB -0.062 63.292 63.200 0.257 0.000 0.792 184 S HN 0.305 nan 8.310 nan 0.000 0.488 185 S N 1.478 117.249 115.700 0.119 0.000 2.634 185 S HA 0.582 5.052 4.470 -0.001 0.000 0.221 185 S C 0.485 175.116 174.600 0.052 0.000 0.952 185 S CA 0.049 58.293 58.200 0.074 0.000 0.930 185 S CB -0.000 63.238 63.200 0.064 0.000 0.780 185 S HN 0.725 nan 8.310 nan 0.000 0.498 186 A N 0.997 123.852 122.820 0.059 0.000 2.276 186 A HA 0.537 4.857 4.320 -0.001 0.000 0.300 186 A C 1.198 178.801 177.584 0.032 0.000 1.235 186 A CA -0.505 51.553 52.037 0.036 0.000 0.867 186 A CB 0.377 19.397 19.000 0.034 0.000 1.137 186 A HN 0.159 nan 8.150 nan 0.000 0.527 187 V N 2.893 122.818 119.914 0.017 0.000 2.307 187 V HA -0.073 4.046 4.120 -0.001 0.000 0.245 187 V C 0.660 176.753 176.094 -0.000 0.000 1.045 187 V CA 1.611 63.915 62.300 0.007 0.000 1.024 187 V CB -0.466 31.357 31.823 0.001 0.000 0.651 187 V HN 0.616 nan 8.190 nan 0.000 0.449 188 V N -0.894 119.021 119.914 0.001 0.000 2.808 188 V HA 0.850 4.970 4.120 -0.001 0.000 0.308 188 V C -0.582 175.520 176.094 0.013 0.000 1.099 188 V CA -0.294 62.001 62.300 -0.007 0.000 0.920 188 V CB 1.564 33.371 31.823 -0.027 0.000 1.014 188 V HN 0.272 nan 8.190 nan 0.000 0.425 189 A N 3.171 126.012 122.820 0.035 0.000 2.393 189 A HA 1.026 5.345 4.320 -0.001 0.000 0.306 189 A C -0.380 177.267 177.584 0.104 0.000 1.050 189 A CA -0.147 51.943 52.037 0.088 0.000 0.724 189 A CB 1.998 21.095 19.000 0.160 0.000 1.248 189 A HN 1.513 nan 8.150 nan 0.000 0.424 190 S N 0.469 116.242 115.700 0.121 0.000 2.565 190 S HA 0.876 5.346 4.470 -0.001 0.000 0.269 190 S C -0.820 173.870 174.600 0.150 0.000 1.153 190 S CA -0.617 57.636 58.200 0.088 0.000 0.835 190 S CB 1.078 64.245 63.200 -0.054 0.000 1.122 190 S HN 1.901 nan 8.310 nan 0.000 0.462 191 F N -0.816 119.148 119.950 0.024 0.000 2.664 191 F HA 0.923 5.450 4.527 -0.001 0.000 0.317 191 F C -0.904 174.768 175.800 -0.214 0.000 1.108 191 F CA -0.781 57.116 58.000 -0.173 0.000 0.957 191 F CB 1.529 40.466 39.000 -0.104 0.000 1.365 191 F HN 0.929 nan 8.300 nan 0.000 0.475 192 E N 1.358 121.455 120.200 -0.172 0.000 2.321 192 E HA 0.698 5.048 4.350 -0.001 0.000 0.281 192 E C -2.123 174.316 176.600 -0.267 0.000 0.910 192 E CA -0.982 55.273 56.400 -0.242 0.000 0.770 192 E CB 2.163 31.728 29.700 -0.226 0.000 1.225 192 E HN 1.208 nan 8.360 nan 0.000 0.417 193 A N 2.654 125.331 122.820 -0.239 0.000 2.435 193 A HA 0.831 5.150 4.320 -0.001 0.000 0.304 193 A C -1.017 176.485 177.584 -0.136 0.000 1.064 193 A CA -0.504 51.456 52.037 -0.128 0.000 0.727 193 A CB 2.247 21.041 19.000 -0.343 0.000 1.284 193 A HN 0.467 nan 8.150 nan 0.000 0.415 194 T N 1.559 116.209 114.554 0.161 0.000 2.993 194 T HA 0.708 5.057 4.350 -0.001 0.000 0.312 194 T C -1.155 173.851 174.700 0.510 0.000 1.115 194 T CA -0.225 62.012 62.100 0.229 0.000 1.027 194 T CB 0.959 69.978 68.868 0.253 0.000 1.116 194 T HN 1.274 nan 8.240 nan 0.000 0.464 195 F N -0.788 119.325 119.950 0.271 0.000 2.665 195 F HA 0.747 5.274 4.527 -0.001 0.000 0.308 195 F C -0.564 175.412 175.800 0.294 0.000 1.112 195 F CA -1.114 57.082 58.000 0.327 0.000 0.972 195 F CB 0.964 40.120 39.000 0.259 0.000 1.295 195 F HN 0.545 nan 8.300 nan 0.000 0.440 196 T N 0.968 115.784 114.554 0.436 0.000 2.823 196 T HA 0.813 5.163 4.350 -0.001 0.000 0.279 196 T C -0.897 174.020 174.700 0.361 0.000 0.998 196 T CA -0.530 61.692 62.100 0.203 0.000 0.994 196 T CB 1.563 70.493 68.868 0.102 0.000 0.960 196 T HN 0.867 nan 8.240 nan 0.000 0.448 197 F N 1.103 121.179 119.950 0.211 0.000 2.664 197 F HA 0.901 5.428 4.527 -0.001 0.000 0.329 197 F C -1.543 174.379 175.800 0.202 0.000 1.090 197 F CA -2.141 55.999 58.000 0.234 0.000 0.978 197 F CB 1.317 40.489 39.000 0.288 0.000 1.378 197 F HN 0.582 nan 8.300 nan 0.000 0.495 198 L N 2.721 124.147 121.223 0.338 0.000 2.504 198 L HA 0.566 4.905 4.340 -0.001 0.000 0.265 198 L C -1.730 175.331 176.870 0.317 0.000 0.975 198 L CA -0.819 54.168 54.840 0.244 0.000 0.864 198 L CB 1.135 43.286 42.059 0.153 0.000 1.212 198 L HN 0.693 nan 8.230 nan 0.000 0.416 199 I N 4.777 125.582 120.570 0.390 0.000 2.307 199 I HA 0.392 4.561 4.170 -0.001 0.000 0.289 199 I C -0.090 176.146 176.117 0.198 0.000 1.021 199 I CA -0.379 61.108 61.300 0.312 0.000 1.224 199 I CB 1.113 39.347 38.000 0.391 0.000 1.376 199 I HN 0.543 nan 8.210 nan 0.000 0.470 200 K N 4.489 124.973 120.400 0.141 0.000 2.292 200 K HA 0.595 4.915 4.320 -0.001 0.000 0.257 200 K C -1.050 175.596 176.600 0.075 0.000 0.940 200 K CA -0.413 55.928 56.287 0.091 0.000 0.811 200 K CB 1.884 34.430 32.500 0.076 0.000 1.120 200 K HN 0.500 nan 8.250 nan 0.000 0.428 201 S N 3.985 119.717 115.700 0.053 0.000 2.619 201 S HA 0.409 4.878 4.470 -0.001 0.000 0.280 201 S C -2.151 172.462 174.600 0.022 0.000 1.150 201 S CA -1.317 56.910 58.200 0.046 0.000 0.978 201 S CB 1.353 64.586 63.200 0.054 0.000 1.041 201 S HN 0.580 nan 8.310 nan 0.000 0.485 202 P HA 0.145 nan 4.420 nan 0.000 0.240 202 P C -0.250 177.050 177.300 -0.000 0.000 1.190 202 P CA 0.361 63.467 63.100 0.011 0.000 0.781 202 P CB -0.106 31.605 31.700 0.019 0.000 0.931 203 D N -0.808 119.596 120.400 0.005 0.000 2.326 203 D HA 0.115 4.754 4.640 -0.001 0.000 0.251 203 D C 0.955 177.206 176.300 -0.083 0.000 1.023 203 D CA -0.651 53.340 54.000 -0.016 0.000 0.966 203 D CB 0.743 41.564 40.800 0.035 0.000 1.156 203 D HN -0.228 nan 8.370 nan 0.000 0.494 204 S N 0.115 115.730 115.700 -0.142 0.000 2.432 204 S HA -0.236 4.233 4.470 -0.001 0.000 0.266 204 S C 0.667 174.995 174.600 -0.453 0.000 1.076 204 S CA 1.235 59.249 58.200 -0.310 0.000 1.320 204 S CB -1.036 62.000 63.200 -0.272 0.000 1.222 204 S HN 0.634 nan 8.310 nan 0.000 0.439 205 H N 1.738 120.702 119.070 -0.177 0.000 2.539 205 H HA 0.454 5.009 4.556 -0.001 0.000 0.332 205 H C -2.882 172.455 175.328 0.015 0.000 1.031 205 H CA -2.205 53.806 56.048 -0.062 0.000 1.206 205 H CB 1.003 30.760 29.762 -0.009 0.000 1.446 205 H HN 0.225 nan 8.280 nan 0.000 0.496 206 P HA 0.306 nan 4.420 nan 0.000 0.272 206 P C -0.831 176.629 177.300 0.266 0.000 1.230 206 P CA -0.196 63.005 63.100 0.168 0.000 0.788 206 P CB 0.903 32.673 31.700 0.117 0.000 0.949 207 A N 1.112 124.054 122.820 0.203 0.000 2.599 207 A HA 0.439 4.759 4.320 -0.001 0.000 0.294 207 A C -0.595 177.053 177.584 0.107 0.000 1.055 207 A CA -0.321 51.822 52.037 0.175 0.000 0.683 207 A CB 0.709 19.729 19.000 0.035 0.000 1.278 207 A HN 0.415 nan 8.150 nan 0.000 0.412 208 D N -0.409 120.045 120.400 0.089 0.000 2.454 208 D HA 0.453 5.092 4.640 -0.001 0.000 0.219 208 D C 0.713 177.096 176.300 0.139 0.000 1.081 208 D CA 1.533 55.606 54.000 0.121 0.000 0.867 208 D CB 0.997 41.838 40.800 0.069 0.000 1.054 208 D HN 1.325 nan 8.370 nan 0.000 0.500 209 G N -0.290 108.576 108.800 0.110 0.000 2.368 209 G HA2 0.212 4.171 3.960 -0.001 0.000 0.302 209 G HA3 0.212 4.171 3.960 -0.001 0.000 0.302 209 G C -1.716 173.210 174.900 0.044 0.000 1.329 209 G CA -0.968 44.194 45.100 0.103 0.000 0.935 209 G HN 0.013 nan 8.290 nan 0.000 0.590 210 I N 0.153 120.727 120.570 0.006 0.000 2.785 210 I HA 0.788 4.957 4.170 -0.001 0.000 0.302 210 I C 0.265 176.364 176.117 -0.032 0.000 1.069 210 I CA -1.014 60.262 61.300 -0.040 0.000 1.045 210 I CB 2.272 40.227 38.000 -0.075 0.000 1.236 210 I HN 1.143 nan 8.210 nan 0.000 0.429 211 A N 3.805 126.606 122.820 -0.031 0.000 2.520 211 A HA 0.688 5.008 4.320 -0.001 0.000 0.298 211 A C -1.623 176.002 177.584 0.067 0.000 1.051 211 A CA -0.388 51.677 52.037 0.046 0.000 0.690 211 A CB 1.452 20.477 19.000 0.040 0.000 1.281 211 A HN 0.550 nan 8.150 nan 0.000 0.402 212 F N 3.268 123.240 119.950 0.037 0.000 2.420 212 F HA 0.795 5.321 4.527 -0.001 0.000 0.342 212 F C -0.894 174.992 175.800 0.143 0.000 1.113 212 F CA -1.439 56.547 58.000 -0.023 0.000 1.059 212 F CB 0.807 39.887 39.000 0.132 0.000 1.128 212 F HN 0.610 nan 8.300 nan 0.000 0.475 213 F N 5.131 124.499 119.950 -0.970 0.000 2.626 213 F HA 0.815 5.342 4.527 -0.001 0.000 0.311 213 F C -1.973 173.388 175.800 -0.731 0.000 1.088 213 F CA -1.859 55.724 58.000 -0.696 0.000 0.949 213 F CB 1.114 39.886 39.000 -0.380 0.000 1.322 213 F HN 0.298 nan 8.300 nan 0.000 0.461 214 I N 2.463 122.827 120.570 -0.344 0.000 2.465 214 I HA 0.672 4.842 4.170 -0.001 0.000 0.291 214 I C -0.589 175.523 176.117 -0.008 0.000 1.014 214 I CA -0.529 60.600 61.300 -0.284 0.000 1.093 214 I CB 2.122 39.997 38.000 -0.208 0.000 1.267 214 I HN 0.924 nan 8.210 nan 0.000 0.431 215 S N 3.814 119.518 115.700 0.007 0.000 2.705 215 S HA 0.493 4.962 4.470 -0.001 0.000 0.280 215 S C -1.058 173.569 174.600 0.045 0.000 1.174 215 S CA -1.158 57.087 58.200 0.076 0.000 0.823 215 S CB 1.398 64.695 63.200 0.161 0.000 1.162 215 S HN 0.638 nan 8.310 nan 0.000 0.487 216 N N 0.452 119.179 118.700 0.046 0.000 2.479 216 N HA 0.126 4.865 4.740 -0.001 0.000 0.257 216 N C 1.231 176.752 175.510 0.018 0.000 1.232 216 N CA -0.393 52.680 53.050 0.039 0.000 0.920 216 N CB 0.307 38.812 38.487 0.031 0.000 1.105 216 N HN 0.694 nan 8.380 nan 0.000 0.444 217 I N 0.168 120.744 120.570 0.009 0.000 2.185 217 I HA -0.341 3.829 4.170 -0.001 0.000 0.246 217 I C 1.288 177.374 176.117 -0.053 0.000 1.088 217 I CA 1.835 63.119 61.300 -0.028 0.000 1.347 217 I CB -0.426 37.545 38.000 -0.048 0.000 1.041 217 I HN 0.628 nan 8.210 nan 0.000 0.415 218 D N 0.206 120.578 120.400 -0.045 0.000 2.325 218 D HA -0.009 4.631 4.640 -0.001 0.000 0.234 218 D C 0.807 177.082 176.300 -0.042 0.000 1.122 218 D CA -0.019 53.949 54.000 -0.053 0.000 0.850 218 D CB -0.308 40.461 40.800 -0.052 0.000 0.921 218 D HN 0.099 nan 8.370 nan 0.000 0.513 219 S N 0.289 115.973 115.700 -0.027 0.000 2.573 219 S HA 0.344 4.813 4.470 -0.001 0.000 0.277 219 S C 0.148 174.720 174.600 -0.046 0.000 1.346 219 S CA -0.199 57.981 58.200 -0.033 0.000 1.034 219 S CB 0.343 63.541 63.200 -0.004 0.000 0.879 219 S HN 0.450 nan 8.310 nan 0.000 0.528 220 S N 3.348 119.002 115.700 -0.076 0.000 2.596 220 S HA 0.516 4.985 4.470 -0.001 0.000 0.270 220 S C -0.611 173.916 174.600 -0.122 0.000 1.155 220 S CA -1.071 57.080 58.200 -0.082 0.000 0.827 220 S CB 0.362 63.523 63.200 -0.066 0.000 1.130 220 S HN 0.719 nan 8.310 nan 0.000 0.467 221 I N 2.192 122.689 120.570 -0.121 0.000 2.752 221 I HA 0.150 4.319 4.170 -0.001 0.000 0.286 221 I C -2.145 173.903 176.117 -0.116 0.000 1.180 221 I CA -1.078 60.136 61.300 -0.142 0.000 1.404 221 I CB -0.343 37.587 38.000 -0.118 0.000 1.389 221 I HN 0.437 nan 8.210 nan 0.000 0.549 222 P HA 0.062 nan 4.420 nan 0.000 0.269 222 P C -0.560 176.700 177.300 -0.067 0.000 1.209 222 P CA -0.217 62.830 63.100 -0.089 0.000 0.776 222 P CB 0.494 32.139 31.700 -0.091 0.000 0.876 223 S N 1.755 117.426 115.700 -0.048 0.000 2.546 223 S HA 0.298 4.768 4.470 -0.001 0.000 0.290 223 S C 1.400 175.979 174.600 -0.035 0.000 1.262 223 S CA 0.808 58.985 58.200 -0.039 0.000 1.083 223 S CB -0.726 62.455 63.200 -0.031 0.000 0.859 223 S HN 0.928 nan 8.310 nan 0.000 0.495 224 G N 2.754 111.531 108.800 -0.037 0.000 2.198 224 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.260 224 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.260 224 G C 0.454 175.335 174.900 -0.032 0.000 1.025 224 G CA 0.286 45.366 45.100 -0.034 0.000 0.769 224 G HN 1.106 nan 8.290 nan 0.000 0.507 225 S N -0.326 115.348 115.700 -0.042 0.000 2.768 225 S HA 0.421 4.890 4.470 -0.001 0.000 0.246 225 S C 1.185 175.759 174.600 -0.043 0.000 1.006 225 S CA 0.651 58.828 58.200 -0.039 0.000 1.075 225 S CB -0.074 63.088 63.200 -0.063 0.000 0.786 225 S HN 1.212 nan 8.310 nan 0.000 0.468 226 T N -1.410 113.118 114.554 -0.042 0.000 2.753 226 T HA 0.646 4.996 4.350 -0.001 0.000 0.309 226 T C 1.280 175.959 174.700 -0.035 0.000 1.043 226 T CA -0.102 61.971 62.100 -0.045 0.000 0.964 226 T CB -0.387 68.451 68.868 -0.050 0.000 1.206 226 T HN 1.136 nan 8.240 nan 0.000 0.528 227 G N 1.517 110.291 108.800 -0.043 0.000 2.581 227 G HA2 -0.393 3.567 3.960 -0.001 0.000 0.291 227 G HA3 -0.393 3.567 3.960 -0.001 0.000 0.291 227 G C 0.779 175.679 174.900 0.001 0.000 1.277 227 G CA 1.108 46.182 45.100 -0.043 0.000 0.959 227 G HN 1.262 nan 8.290 nan 0.000 0.554 228 R N -0.053 120.460 120.500 0.021 0.000 2.294 228 R HA -0.020 4.320 4.340 -0.001 0.000 0.250 228 R C 2.329 178.677 176.300 0.080 0.000 1.181 228 R CA 2.238 58.381 56.100 0.072 0.000 1.016 228 R CB -0.545 29.807 30.300 0.087 0.000 0.869 228 R HN 0.480 nan 8.270 nan 0.000 0.476 229 L N 1.010 122.272 121.223 0.065 0.000 2.552 229 L HA 0.137 4.476 4.340 -0.001 0.000 0.227 229 L C 0.641 177.572 176.870 0.101 0.000 1.146 229 L CA 0.133 55.041 54.840 0.114 0.000 0.858 229 L CB -0.343 41.768 42.059 0.087 0.000 0.969 229 L HN 0.229 nan 8.230 nan 0.000 0.451 230 L N 0.457 121.703 121.223 0.039 0.000 3.970 230 L HA -0.304 4.036 4.340 -0.001 0.000 0.425 230 L C 1.213 178.008 176.870 -0.125 0.000 1.162 230 L CA 0.408 55.236 54.840 -0.019 0.000 0.968 230 L CB -2.538 39.533 42.059 0.020 0.000 1.896 230 L HN 0.546 nan 8.230 nan 0.000 1.006 231 G N -1.079 107.641 108.800 -0.133 0.000 2.203 231 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.263 231 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.263 231 G C 0.670 175.345 174.900 -0.374 0.000 1.012 231 G CA 0.717 45.691 45.100 -0.210 0.000 0.749 231 G HN 0.489 nan 8.290 nan 0.000 0.512 232 L N -2.548 118.407 121.223 -0.446 0.000 2.624 232 L HA 0.462 4.802 4.340 -0.001 0.000 0.222 232 L C 0.731 177.040 176.870 -0.934 0.000 1.046 232 L CA 0.021 54.357 54.840 -0.839 0.000 0.872 232 L CB 0.195 41.575 42.059 -1.131 0.000 1.190 232 L HN 0.122 nan 8.230 nan 0.000 0.487 233 F N 0.426 120.297 119.950 -0.132 0.000 2.492 233 F HA 0.392 4.918 4.527 -0.001 0.000 0.327 233 F C -1.510 174.246 175.800 -0.073 0.000 1.079 233 F CA -2.190 55.756 58.000 -0.090 0.000 0.967 233 F CB 0.422 39.383 39.000 -0.065 0.000 1.169 233 F HN -0.282 nan 8.300 nan 0.000 0.472 234 P HA -0.015 nan 4.420 nan 0.000 0.221 234 P C -0.658 176.675 177.300 0.055 0.000 1.155 234 P CA 1.113 64.243 63.100 0.050 0.000 0.812 234 P CB 0.251 31.971 31.700 0.033 0.000 0.801 235 D N -2.150 118.297 120.400 0.079 0.000 2.610 235 D HA 0.469 5.109 4.640 -0.001 0.000 0.271 235 D C -0.123 176.187 176.300 0.018 0.000 1.174 235 D CA -0.996 53.026 54.000 0.037 0.000 0.949 235 D CB 0.133 40.943 40.800 0.016 0.000 1.430 235 D HN -0.139 nan 8.370 nan 0.000 0.467 236 A N -0.210 122.601 122.820 -0.015 0.000 2.337 236 A HA 0.171 4.491 4.320 -0.001 0.000 0.227 236 A C 0.702 178.236 177.584 -0.083 0.000 1.259 236 A CA -0.158 51.846 52.037 -0.054 0.000 0.870 236 A CB -1.476 17.504 19.000 -0.032 0.000 0.927 236 A HN 0.552 nan 8.150 nan 0.000 0.497 237 N N 0.000 118.658 118.700 -0.070 0.000 1.763 237 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 237 N CA 0.000 53.008 53.050 -0.069 0.000 0.885 237 N CB 0.000 38.464 38.487 -0.038 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667