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 1cvn_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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 D N 1.153 121.547 120.400 -0.010 0.000 2.313 2 D HA 0.522 5.159 4.640 -0.005 0.000 0.247 2 D C -0.219 176.087 176.300 0.010 0.000 1.094 2 D CA 0.654 54.643 54.000 -0.018 0.000 0.925 2 D CB 1.101 41.856 40.800 -0.076 0.000 1.188 2 D HN 0.365 nan 8.370 nan 0.000 0.430 3 T N 2.413 116.983 114.554 0.027 0.000 2.753 3 T HA 0.400 4.747 4.350 -0.005 0.000 0.297 3 T C 0.057 174.787 174.700 0.051 0.000 0.981 3 T CA -0.561 61.574 62.100 0.059 0.000 0.956 3 T CB 0.393 69.308 68.868 0.079 0.000 0.936 3 T HN 0.107 nan 8.240 nan 0.000 0.463 4 I N 3.862 124.472 120.570 0.068 0.000 2.433 4 I HA 0.499 4.666 4.170 -0.005 0.000 0.292 4 I C -0.429 175.768 176.117 0.132 0.000 1.001 4 I CA -0.921 60.408 61.300 0.048 0.000 1.119 4 I CB 1.938 39.865 38.000 -0.122 0.000 1.289 4 I HN 0.286 nan 8.210 nan 0.000 0.438 5 V N 5.216 125.198 119.914 0.112 0.000 2.482 5 V HA 0.814 4.931 4.120 -0.005 0.000 0.295 5 V C -0.074 176.098 176.094 0.129 0.000 1.026 5 V CA -0.402 61.978 62.300 0.134 0.000 0.856 5 V CB 1.679 33.573 31.823 0.118 0.000 1.001 5 V HN 0.922 nan 8.190 nan 0.000 0.424 6 A N 4.257 127.179 122.820 0.169 0.000 2.556 6 A HA 0.928 5.245 4.320 -0.005 0.000 0.294 6 A C -1.397 176.311 177.584 0.206 0.000 1.091 6 A CA -0.626 51.513 52.037 0.170 0.000 0.704 6 A CB 2.289 21.375 19.000 0.143 0.000 1.300 6 A HN 0.593 nan 8.150 nan 0.000 0.406 7 V N 2.309 122.372 119.914 0.248 0.000 2.334 7 V HA 0.378 4.495 4.120 -0.005 0.000 0.281 7 V C -0.124 176.068 176.094 0.163 0.000 1.016 7 V CA -0.338 62.098 62.300 0.225 0.000 0.832 7 V CB 1.030 33.033 31.823 0.300 0.000 0.999 7 V HN 0.983 nan 8.190 nan 0.000 0.439 8 E N 5.315 125.575 120.200 0.101 0.000 2.231 8 E HA 0.634 4.981 4.350 -0.005 0.000 0.277 8 E C -1.288 175.272 176.600 -0.067 0.000 0.999 8 E CA -0.931 55.495 56.400 0.043 0.000 0.827 8 E CB 1.825 31.569 29.700 0.074 0.000 1.101 8 E HN 0.361 nan 8.360 nan 0.000 0.393 9 L N 3.159 124.301 121.223 -0.135 0.000 2.426 9 L HA 0.229 4.566 4.340 -0.005 0.000 0.255 9 L C -0.706 176.157 176.870 -0.011 0.000 1.080 9 L CA -0.331 54.310 54.840 -0.332 0.000 0.960 9 L CB 0.665 42.377 42.059 -0.579 0.000 1.326 9 L HN 0.613 nan 8.230 nan 0.000 0.441 10 D N 0.577 120.950 120.400 -0.044 0.000 2.352 10 D HA 0.104 4.741 4.640 -0.005 0.000 0.245 10 D C 1.330 177.685 176.300 0.092 0.000 1.224 10 D CA 0.145 54.098 54.000 -0.079 0.000 0.879 10 D CB 1.208 41.714 40.800 -0.489 0.000 1.057 10 D HN 0.558 nan 8.370 nan 0.000 0.491 11 T N 1.031 115.719 114.554 0.223 0.000 3.067 11 T HA -0.015 4.331 4.350 -0.005 0.000 0.257 11 T C 0.589 175.417 174.700 0.214 0.000 1.105 11 T CA 0.203 62.427 62.100 0.206 0.000 1.104 11 T CB -0.071 68.917 68.868 0.200 0.000 0.925 11 T HN 0.326 nan 8.240 nan 0.000 0.498 12 Y N 3.425 123.780 120.300 0.091 0.000 2.326 12 Y HA 0.459 5.006 4.550 -0.005 0.000 0.331 12 Y C -2.869 173.101 175.900 0.117 0.000 0.962 12 Y CA -3.133 55.021 58.100 0.090 0.000 1.167 12 Y CB 2.007 40.524 38.460 0.094 0.000 1.148 12 Y HN -0.058 nan 8.280 nan 0.000 0.463 13 P HA 0.162 nan 4.420 nan 0.000 0.276 13 P C -1.344 175.745 177.300 -0.353 0.000 1.253 13 P CA -0.055 62.899 63.100 -0.243 0.000 0.766 13 P CB 0.664 32.216 31.700 -0.246 0.000 0.845 14 N N 1.485 120.136 118.700 -0.081 0.000 3.044 14 N HA 0.077 4.814 4.740 -0.005 0.000 0.254 14 N C 1.484 176.966 175.510 -0.047 0.000 1.253 14 N CA -0.290 52.759 53.050 -0.002 0.000 0.944 14 N CB 0.404 38.958 38.487 0.112 0.000 1.217 14 N HN 0.360 nan 8.380 nan 0.000 0.498 15 T N -2.063 112.433 114.554 -0.097 0.000 2.778 15 T HA -0.261 4.086 4.350 -0.005 0.000 0.269 15 T C 1.452 176.113 174.700 -0.066 0.000 1.050 15 T CA 1.494 63.532 62.100 -0.103 0.000 1.137 15 T CB -0.209 68.590 68.868 -0.114 0.000 0.860 15 T HN 0.403 nan 8.240 nan 0.000 0.468 16 D N 2.713 123.090 120.400 -0.038 0.000 2.263 16 D HA -0.121 4.516 4.640 -0.005 0.000 0.208 16 D C 1.744 178.028 176.300 -0.026 0.000 0.971 16 D CA 1.075 55.060 54.000 -0.024 0.000 0.867 16 D CB -0.681 40.115 40.800 -0.006 0.000 0.929 16 D HN 0.801 nan 8.370 nan 0.000 0.492 17 I N -5.384 115.170 120.570 -0.026 0.000 3.927 17 I HA 0.615 4.781 4.170 -0.005 0.000 0.332 17 I C 1.205 177.291 176.117 -0.052 0.000 1.485 17 I CA -0.091 61.190 61.300 -0.032 0.000 1.131 17 I CB 0.699 38.689 38.000 -0.017 0.000 1.092 17 I HN 0.049 nan 8.210 nan 0.000 0.410 18 G N 0.493 109.253 108.800 -0.066 0.000 2.179 18 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.220 18 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.220 18 G C -0.263 174.560 174.900 -0.129 0.000 0.990 18 G CA -0.090 44.956 45.100 -0.090 0.000 0.646 18 G HN 0.433 nan 8.290 nan 0.000 0.517 19 D N 1.715 122.037 120.400 -0.130 0.000 2.362 19 D HA 0.489 5.126 4.640 -0.005 0.000 0.242 19 D C -1.837 174.243 176.300 -0.367 0.000 1.132 19 D CA -0.888 52.976 54.000 -0.227 0.000 0.907 19 D CB 0.965 41.715 40.800 -0.083 0.000 1.195 19 D HN 0.133 nan 8.370 nan 0.000 0.429 20 P HA 0.086 nan 4.420 nan 0.000 0.274 20 P C 0.192 177.076 177.300 -0.694 0.000 1.246 20 P CA -0.279 62.371 63.100 -0.750 0.000 0.795 20 P CB 0.498 31.531 31.700 -1.113 0.000 1.006 21 S N -0.240 115.075 115.700 -0.641 0.000 2.851 21 S HA 0.084 4.550 4.470 -0.005 0.000 0.227 21 S C -0.152 174.317 174.600 -0.217 0.000 0.958 21 S CA 0.061 58.054 58.200 -0.345 0.000 0.990 21 S CB -1.428 61.673 63.200 -0.165 0.000 0.790 21 S HN 0.436 nan 8.310 nan 0.000 0.509 22 Y N -4.015 116.287 120.300 0.004 0.000 2.609 22 Y HA 0.768 5.315 4.550 -0.005 0.000 0.336 22 Y C -3.510 172.529 175.900 0.232 0.000 1.129 22 Y CA -3.804 54.335 58.100 0.066 0.000 1.040 22 Y CB -0.232 38.261 38.460 0.056 0.000 1.310 22 Y HN -0.196 nan 8.280 nan 0.000 0.460 23 P HA 0.105 nan 4.420 nan 0.000 0.265 23 P C -0.701 176.977 177.300 0.630 0.000 1.187 23 P CA 1.050 64.371 63.100 0.368 0.000 0.766 23 P CB 0.202 31.960 31.700 0.096 0.000 0.820 24 H N 1.024 120.392 119.070 0.497 0.000 2.948 24 H HA 0.561 5.114 4.556 -0.005 0.000 0.315 24 H C -0.840 174.705 175.328 0.363 0.000 1.360 24 H CA -1.068 55.268 56.048 0.480 0.000 1.125 24 H CB 0.555 30.526 29.762 0.348 0.000 1.844 24 H HN 0.282 nan 8.280 nan 0.000 0.529 25 I N -0.912 119.808 120.570 0.250 0.000 2.603 25 I HA 0.899 5.065 4.170 -0.005 0.000 0.300 25 I C -0.196 176.010 176.117 0.148 0.000 1.017 25 I CA -0.891 60.421 61.300 0.020 0.000 1.098 25 I CB 2.248 40.162 38.000 -0.143 0.000 1.279 25 I HN 0.808 nan 8.210 nan 0.000 0.437 26 G N 4.703 113.567 108.800 0.106 0.000 2.692 26 G HA2 0.653 4.610 3.960 -0.005 0.000 0.291 26 G HA3 0.653 4.610 3.960 -0.005 0.000 0.291 26 G C -1.542 173.411 174.900 0.088 0.000 1.423 26 G CA -0.817 44.358 45.100 0.125 0.000 0.843 26 G HN 0.630 nan 8.290 nan 0.000 0.486 27 I N 1.627 122.224 120.570 0.045 0.000 2.328 27 I HA 0.250 4.417 4.170 -0.005 0.000 0.287 27 I C -1.017 175.078 176.117 -0.037 0.000 1.012 27 I CA -0.710 60.608 61.300 0.030 0.000 1.195 27 I CB 1.645 39.657 38.000 0.019 0.000 1.350 27 I HN 0.202 nan 8.210 nan 0.000 0.464 28 D N 7.941 128.372 120.400 0.050 0.000 2.280 28 D HA 0.395 5.032 4.640 -0.005 0.000 0.236 28 D C -0.209 176.138 176.300 0.078 0.000 1.082 28 D CA -0.143 53.885 54.000 0.047 0.000 0.834 28 D CB 2.241 43.159 40.800 0.197 0.000 1.100 28 D HN 0.193 nan 8.370 nan 0.000 0.486 29 I N 2.534 123.105 120.570 0.001 0.000 2.428 29 I HA 0.120 4.287 4.170 -0.005 0.000 0.279 29 I C 0.761 176.909 176.117 0.052 0.000 1.040 29 I CA -0.407 60.925 61.300 0.053 0.000 1.171 29 I CB 0.605 38.629 38.000 0.041 0.000 1.312 29 I HN 0.429 nan 8.210 nan 0.000 0.470 30 K N 1.589 122.075 120.400 0.143 0.000 3.274 30 K HA -0.192 4.125 4.320 -0.005 0.000 0.300 30 K C 0.200 176.812 176.600 0.020 0.000 1.230 30 K CA 0.996 57.379 56.287 0.159 0.000 0.884 30 K CB -0.840 31.715 32.500 0.092 0.000 1.242 30 K HN 0.655 nan 8.250 nan 0.000 0.467 31 S N -1.017 114.521 115.700 -0.269 0.000 2.552 31 S HA 0.304 4.771 4.470 -0.005 0.000 0.272 31 S C 0.169 174.052 174.600 -1.194 0.000 1.150 31 S CA -0.336 57.441 58.200 -0.705 0.000 0.849 31 S CB 2.234 65.238 63.200 -0.327 0.000 1.113 31 S HN 0.044 nan 8.310 nan 0.000 0.458 32 V N 3.318 122.412 119.914 -1.366 0.000 2.970 32 V HA 0.206 4.323 4.120 -0.005 0.000 0.260 32 V C 0.949 176.848 176.094 -0.324 0.000 1.100 32 V CA 1.228 63.030 62.300 -0.829 0.000 1.122 32 V CB -0.548 31.026 31.823 -0.416 0.000 0.721 32 V HN 0.704 nan 8.190 nan 0.000 0.483 33 R N 1.640 121.963 120.500 -0.293 0.000 2.325 33 R HA 0.252 4.589 4.340 -0.005 0.000 0.323 33 R C 0.415 176.624 176.300 -0.151 0.000 1.177 33 R CA -0.060 55.941 56.100 -0.165 0.000 1.018 33 R CB 0.342 30.556 30.300 -0.143 0.000 1.070 33 R HN 0.389 nan 8.270 nan 0.000 0.495 34 S N 2.911 118.551 115.700 -0.099 0.000 2.573 34 S HA -0.035 4.432 4.470 -0.005 0.000 0.297 34 S C 1.152 175.670 174.600 -0.137 0.000 1.280 34 S CA -0.236 57.909 58.200 -0.090 0.000 1.061 34 S CB 0.733 63.931 63.200 -0.005 0.000 0.812 34 S HN 0.449 nan 8.310 nan 0.000 0.500 35 K N 0.984 121.238 120.400 -0.243 0.000 2.296 35 K HA 0.129 4.446 4.320 -0.005 0.000 0.200 35 K C 0.376 176.826 176.600 -0.251 0.000 1.048 35 K CA 0.835 56.916 56.287 -0.342 0.000 0.966 35 K CB -0.116 31.896 32.500 -0.815 0.000 0.754 35 K HN 0.475 nan 8.250 nan 0.000 0.466 36 K N 0.319 120.610 120.400 -0.181 0.000 2.557 36 K HA 0.184 4.500 4.320 -0.005 0.000 0.257 36 K C -1.366 175.255 176.600 0.035 0.000 0.933 36 K CA -0.290 55.981 56.287 -0.026 0.000 0.820 36 K CB 1.532 34.062 32.500 0.050 0.000 1.330 36 K HN 0.046 nan 8.250 nan 0.000 0.432 37 T N -0.138 114.463 114.554 0.078 0.000 2.865 37 T HA 0.951 5.298 4.350 -0.005 0.000 0.294 37 T C -1.118 173.687 174.700 0.175 0.000 1.119 37 T CA -0.783 61.404 62.100 0.145 0.000 1.007 37 T CB 1.829 70.775 68.868 0.128 0.000 1.225 37 T HN 0.675 nan 8.240 nan 0.000 0.515 38 A N 1.081 124.046 122.820 0.243 0.000 2.488 38 A HA 0.714 5.031 4.320 -0.005 0.000 0.298 38 A C -0.499 177.282 177.584 0.329 0.000 1.044 38 A CA -1.011 51.164 52.037 0.231 0.000 0.693 38 A CB 1.462 20.559 19.000 0.161 0.000 1.272 38 A HN 1.060 nan 8.150 nan 0.000 0.402 39 K N 1.012 121.559 120.400 0.245 0.000 2.484 39 K HA 0.150 4.467 4.320 -0.005 0.000 0.280 39 K C -1.001 175.774 176.600 0.293 0.000 1.013 39 K CA 0.399 56.775 56.287 0.148 0.000 1.029 39 K CB 0.344 32.642 32.500 -0.335 0.000 0.902 39 K HN 0.640 nan 8.250 nan 0.000 0.481 40 W N 5.593 126.983 121.300 0.149 0.000 2.538 40 W HA 0.302 4.959 4.660 -0.005 0.000 0.322 40 W C -1.106 175.499 176.519 0.142 0.000 1.028 40 W CA -1.117 56.317 57.345 0.148 0.000 1.228 40 W CB 0.830 30.389 29.460 0.166 0.000 1.356 40 W HN 0.494 nan 8.180 nan 0.000 0.452 41 N N 7.228 125.945 118.700 0.029 0.000 2.868 41 N HA 0.034 4.771 4.740 -0.005 0.000 0.252 41 N C 0.181 175.446 175.510 -0.408 0.000 1.130 41 N CA -0.123 52.830 53.050 -0.162 0.000 1.026 41 N CB 0.464 38.932 38.487 -0.032 0.000 1.335 41 N HN 0.379 nan 8.380 nan 0.000 0.516 42 M N 1.627 120.710 119.600 -0.863 0.000 2.248 42 M HA -0.006 4.471 4.480 -0.005 0.000 0.345 42 M C -0.316 175.691 176.300 -0.488 0.000 1.243 42 M CA 0.671 55.417 55.300 -0.924 0.000 1.090 42 M CB 0.187 32.065 32.600 -1.204 0.000 1.683 42 M HN 0.309 nan 8.290 nan 0.000 0.450 43 Q N 3.651 123.111 119.800 -0.566 0.000 2.368 43 Q HA 0.255 4.592 4.340 -0.005 0.000 0.263 43 Q C -0.571 175.280 176.000 -0.249 0.000 1.009 43 Q CA -0.588 54.881 55.803 -0.558 0.000 0.818 43 Q CB 1.024 29.187 28.738 -0.957 0.000 1.239 43 Q HN 0.569 nan 8.270 nan 0.000 0.464 44 N N 1.257 119.870 118.700 -0.144 0.000 2.447 44 N HA 0.015 4.752 4.740 -0.005 0.000 0.263 44 N C 0.838 176.338 175.510 -0.017 0.000 1.226 44 N CA 1.773 54.797 53.050 -0.042 0.000 0.906 44 N CB 0.661 39.120 38.487 -0.047 0.000 1.060 44 N HN 0.885 nan 8.380 nan 0.000 0.468 45 G N 2.444 111.273 108.800 0.048 0.000 2.179 45 G HA2 -0.262 3.695 3.960 -0.005 0.000 0.260 45 G HA3 -0.262 3.695 3.960 -0.005 0.000 0.260 45 G C -0.140 174.799 174.900 0.065 0.000 0.977 45 G CA 0.359 45.492 45.100 0.055 0.000 0.641 45 G HN 0.620 nan 8.290 nan 0.000 0.533 46 K N 0.139 120.587 120.400 0.080 0.000 2.156 46 K HA 0.616 4.932 4.320 -0.005 0.000 0.254 46 K C 0.180 176.913 176.600 0.222 0.000 0.950 46 K CA -0.932 55.422 56.287 0.111 0.000 0.849 46 K CB 2.753 35.261 32.500 0.013 0.000 1.100 46 K HN 0.001 nan 8.250 nan 0.000 0.434 47 V N 2.130 122.119 119.914 0.124 0.000 2.521 47 V HA 0.226 4.343 4.120 -0.005 0.000 0.286 47 V C 0.701 176.706 176.094 -0.148 0.000 1.034 47 V CA 0.069 62.359 62.300 -0.017 0.000 1.045 47 V CB 0.908 32.725 31.823 -0.009 0.000 0.974 47 V HN 0.958 nan 8.190 nan 0.000 0.480 48 G N 3.287 111.637 108.800 -0.751 0.000 2.600 48 G HA2 0.718 4.675 3.960 -0.005 0.000 0.303 48 G HA3 0.718 4.675 3.960 -0.005 0.000 0.303 48 G C -0.857 173.421 174.900 -1.036 0.000 1.253 48 G CA -0.499 43.907 45.100 -1.157 0.000 0.974 48 G HN 0.580 nan 8.290 nan 0.000 0.483 49 T N -0.256 113.948 114.554 -0.583 0.000 2.893 49 T HA 0.709 5.056 4.350 -0.005 0.000 0.293 49 T C -0.391 174.189 174.700 -0.200 0.000 1.027 49 T CA -0.150 61.772 62.100 -0.296 0.000 0.988 49 T CB 1.754 70.516 68.868 -0.176 0.000 1.043 49 T HN 1.027 nan 8.240 nan 0.000 0.461 50 A N 2.234 124.855 122.820 -0.332 0.000 2.386 50 A HA 0.770 5.087 4.320 -0.005 0.000 0.311 50 A C -1.337 176.061 177.584 -0.310 0.000 1.068 50 A CA -0.589 51.182 52.037 -0.444 0.000 0.743 50 A CB 0.993 19.413 19.000 -0.966 0.000 1.258 50 A HN 0.938 nan 8.150 nan 0.000 0.429 51 H N 0.898 119.823 119.070 -0.241 0.000 2.782 51 H HA 0.688 5.241 4.556 -0.005 0.000 0.347 51 H C -1.620 173.655 175.328 -0.088 0.000 1.038 51 H CA -0.367 55.597 56.048 -0.139 0.000 1.255 51 H CB 0.931 30.633 29.762 -0.100 0.000 1.623 51 H HN 0.504 nan 8.280 nan 0.000 0.525 52 I N 6.510 126.829 120.570 -0.419 0.000 2.509 52 I HA 0.399 4.566 4.170 -0.005 0.000 0.293 52 I C -0.590 175.338 176.117 -0.314 0.000 1.020 52 I CA -0.615 60.559 61.300 -0.210 0.000 1.088 52 I CB 1.726 39.706 38.000 -0.033 0.000 1.267 52 I HN 0.566 nan 8.210 nan 0.000 0.430 53 I N 2.585 123.025 120.570 -0.216 0.000 2.894 53 I HA 0.695 4.862 4.170 -0.005 0.000 0.302 53 I C -1.823 174.106 176.117 -0.314 0.000 1.188 53 I CA -1.025 60.093 61.300 -0.303 0.000 1.014 53 I CB 2.544 40.436 38.000 -0.180 0.000 1.242 53 I HN 0.635 nan 8.210 nan 0.000 0.430 54 Y N 3.863 123.749 120.300 -0.690 0.000 2.521 54 Y HA 0.551 5.098 4.550 -0.005 0.000 0.332 54 Y C -1.950 173.709 175.900 -0.402 0.000 1.121 54 Y CA -0.616 57.139 58.100 -0.575 0.000 1.037 54 Y CB 1.979 39.939 38.460 -0.833 0.000 1.330 54 Y HN 0.944 nan 8.280 nan 0.000 0.452 55 N N 0.523 118.640 118.700 -0.971 0.000 2.308 55 N HA 0.286 5.023 4.740 -0.005 0.000 0.283 55 N C -0.551 174.492 175.510 -0.779 0.000 1.105 55 N CA -0.229 52.461 53.050 -0.600 0.000 0.840 55 N CB 1.824 40.116 38.487 -0.326 0.000 1.633 55 N HN 0.459 nan 8.380 nan 0.000 0.476 56 S N 0.207 115.686 115.700 -0.368 0.000 2.507 56 S HA -0.080 4.386 4.470 -0.005 0.000 0.235 56 S C 1.228 175.727 174.600 -0.168 0.000 0.988 56 S CA 0.746 58.831 58.200 -0.193 0.000 0.944 56 S CB -0.473 62.727 63.200 0.000 0.000 0.762 56 S HN 0.389 nan 8.310 nan 0.000 0.526 57 V N 2.278 122.080 119.914 -0.187 0.000 2.302 57 V HA -0.068 4.049 4.120 -0.005 0.000 0.243 57 V C 2.149 178.156 176.094 -0.144 0.000 1.036 57 V CA 1.869 64.089 62.300 -0.134 0.000 1.020 57 V CB -0.561 31.192 31.823 -0.117 0.000 0.657 57 V HN 0.436 nan 8.190 nan 0.000 0.453 58 D N -0.594 119.688 120.400 -0.196 0.000 2.305 58 D HA 0.035 4.672 4.640 -0.005 0.000 0.206 58 D C 0.817 177.007 176.300 -0.182 0.000 0.974 58 D CA 0.164 54.062 54.000 -0.171 0.000 0.871 58 D CB -0.108 40.590 40.800 -0.170 0.000 0.947 58 D HN 0.374 nan 8.370 nan 0.000 0.516 59 K N 0.379 120.607 120.400 -0.286 0.000 3.419 59 K HA -0.232 4.084 4.320 -0.005 0.000 0.272 59 K C 0.028 176.598 176.600 -0.050 0.000 0.973 59 K CA 0.316 56.497 56.287 -0.178 0.000 0.749 59 K CB -1.029 31.449 32.500 -0.036 0.000 1.403 59 K HN 0.130 nan 8.250 nan 0.000 0.456 60 R N 1.173 121.598 120.500 -0.125 0.000 2.574 60 R HA 0.423 4.759 4.340 -0.005 0.000 0.288 60 R C -1.663 174.719 176.300 0.137 0.000 1.004 60 R CA -0.942 55.167 56.100 0.015 0.000 0.895 60 R CB 1.051 31.318 30.300 -0.055 0.000 1.191 60 R HN 0.128 nan 8.270 nan 0.000 0.444 61 L N 2.983 124.372 121.223 0.278 0.000 2.287 61 L HA 0.559 4.896 4.340 -0.005 0.000 0.287 61 L C -1.282 175.698 176.870 0.184 0.000 1.022 61 L CA 0.286 55.307 54.840 0.303 0.000 0.814 61 L CB 1.775 44.038 42.059 0.341 0.000 1.217 61 L HN 0.617 nan 8.230 nan 0.000 0.420 62 S N 3.310 119.075 115.700 0.109 0.000 2.599 62 S HA 0.999 5.466 4.470 -0.005 0.000 0.294 62 S C -0.911 173.727 174.600 0.064 0.000 1.094 62 S CA -0.406 57.843 58.200 0.082 0.000 0.931 62 S CB 1.893 65.120 63.200 0.045 0.000 1.093 62 S HN 0.936 nan 8.310 nan 0.000 0.488 63 A N 1.115 123.971 122.820 0.061 0.000 2.574 63 A HA 0.798 5.115 4.320 -0.005 0.000 0.297 63 A C -1.637 175.960 177.584 0.022 0.000 1.062 63 A CA -0.628 51.430 52.037 0.035 0.000 0.686 63 A CB 1.299 20.323 19.000 0.040 0.000 1.285 63 A HN 0.629 nan 8.150 nan 0.000 0.403 64 V N 1.339 121.258 119.914 0.010 0.000 2.638 64 V HA 0.639 4.756 4.120 -0.005 0.000 0.306 64 V C -0.762 175.297 176.094 -0.058 0.000 1.052 64 V CA -0.566 61.733 62.300 -0.002 0.000 0.885 64 V CB 1.756 33.594 31.823 0.024 0.000 0.999 64 V HN 0.786 nan 8.190 nan 0.000 0.424 65 V N 3.815 123.676 119.914 -0.089 0.000 2.531 65 V HA 0.858 4.974 4.120 -0.005 0.000 0.301 65 V C -0.195 175.879 176.094 -0.033 0.000 1.034 65 V CA -0.236 61.976 62.300 -0.146 0.000 0.865 65 V CB 2.048 33.632 31.823 -0.399 0.000 0.995 65 V HN 1.080 nan 8.190 nan 0.000 0.424 66 S N 3.707 119.361 115.700 -0.077 0.000 2.596 66 S HA 0.842 5.309 4.470 -0.005 0.000 0.270 66 S C -1.624 172.866 174.600 -0.182 0.000 1.155 66 S CA -0.870 57.322 58.200 -0.013 0.000 0.827 66 S CB 1.764 64.984 63.200 0.033 0.000 1.130 66 S HN 0.398 nan 8.310 nan 0.000 0.467 67 Y N -0.057 120.295 120.300 0.087 0.000 2.524 67 Y HA 0.627 5.173 4.550 -0.005 0.000 0.344 67 Y C -2.632 173.279 175.900 0.018 0.000 1.012 67 Y CA -2.259 55.862 58.100 0.036 0.000 1.068 67 Y CB 1.338 39.833 38.460 0.058 0.000 1.249 67 Y HN 0.450 nan 8.280 nan 0.000 0.468 68 P HA 0.064 nan 4.420 nan 0.000 0.268 68 P C -0.761 176.589 177.300 0.082 0.000 1.205 68 P CA 0.423 63.574 63.100 0.085 0.000 0.771 68 P CB 0.214 31.950 31.700 0.060 0.000 0.858 69 N N -0.510 118.224 118.700 0.056 0.000 2.735 69 N HA -0.131 4.606 4.740 -0.005 0.000 0.248 69 N C -0.520 175.022 175.510 0.054 0.000 1.083 69 N CA 0.367 53.442 53.050 0.043 0.000 0.703 69 N CB -1.143 37.362 38.487 0.029 0.000 1.005 69 N HN 0.542 nan 8.380 nan 0.000 0.550 70 A N -0.123 122.746 122.820 0.082 0.000 2.572 70 A HA 0.519 4.836 4.320 -0.005 0.000 0.295 70 A C -1.058 176.591 177.584 0.109 0.000 1.072 70 A CA -0.780 51.318 52.037 0.101 0.000 0.691 70 A CB 1.372 20.469 19.000 0.162 0.000 1.291 70 A HN 0.108 nan 8.150 nan 0.000 0.404 71 D N 1.925 122.385 120.400 0.099 0.000 2.382 71 D HA 0.370 5.007 4.640 -0.005 0.000 0.245 71 D C 0.750 177.132 176.300 0.137 0.000 1.120 71 D CA 0.641 54.697 54.000 0.092 0.000 0.890 71 D CB 1.287 42.130 40.800 0.071 0.000 1.201 71 D HN 0.614 nan 8.370 nan 0.000 0.433 72 S N -0.157 115.610 115.700 0.111 0.000 2.672 72 S HA 0.682 5.149 4.470 -0.005 0.000 0.276 72 S C -0.310 174.369 174.600 0.132 0.000 1.207 72 S CA -0.996 57.279 58.200 0.125 0.000 1.002 72 S CB 1.786 65.026 63.200 0.067 0.000 0.998 72 S HN 0.502 nan 8.310 nan 0.000 0.542 73 A N 1.351 124.258 122.820 0.145 0.000 2.304 73 A HA 0.705 5.022 4.320 -0.005 0.000 0.323 73 A C -0.065 177.558 177.584 0.065 0.000 1.195 73 A CA -0.648 51.471 52.037 0.137 0.000 0.826 73 A CB 0.754 19.878 19.000 0.207 0.000 1.184 73 A HN 0.786 nan 8.150 nan 0.000 0.496 74 T N 1.261 115.856 114.554 0.068 0.000 2.876 74 T HA 0.614 4.961 4.350 -0.005 0.000 0.289 74 T C -1.251 173.491 174.700 0.069 0.000 1.014 74 T CA -0.404 61.728 62.100 0.054 0.000 0.986 74 T CB 1.543 70.441 68.868 0.050 0.000 1.021 74 T HN 0.926 nan 8.240 nan 0.000 0.458 75 V N 2.209 122.165 119.914 0.069 0.000 2.777 75 V HA 0.789 4.906 4.120 -0.005 0.000 0.306 75 V C -1.118 175.039 176.094 0.105 0.000 1.112 75 V CA -0.283 62.073 62.300 0.092 0.000 0.917 75 V CB 2.249 34.130 31.823 0.097 0.000 1.018 75 V HN 0.879 nan 8.190 nan 0.000 0.426 76 S N 5.200 120.976 115.700 0.126 0.000 2.549 76 S HA 0.844 5.311 4.470 -0.005 0.000 0.280 76 S C -1.989 172.747 174.600 0.226 0.000 1.109 76 S CA -0.401 57.886 58.200 0.145 0.000 0.905 76 S CB 1.730 64.984 63.200 0.089 0.000 1.081 76 S HN 0.949 nan 8.310 nan 0.000 0.477 77 Y N 2.166 122.511 120.300 0.074 0.000 2.441 77 Y HA 0.373 4.920 4.550 -0.005 0.000 0.334 77 Y C -1.328 174.623 175.900 0.084 0.000 1.061 77 Y CA -0.877 57.268 58.100 0.074 0.000 1.032 77 Y CB 1.389 39.898 38.460 0.082 0.000 1.266 77 Y HN 0.582 nan 8.280 nan 0.000 0.441 78 D N 5.260 125.382 120.400 -0.465 0.000 2.339 78 D HA 0.348 4.985 4.640 -0.005 0.000 0.256 78 D C -1.039 175.009 176.300 -0.421 0.000 1.214 78 D CA 0.589 54.388 54.000 -0.336 0.000 0.877 78 D CB 1.727 42.357 40.800 -0.283 0.000 1.111 78 D HN 0.344 nan 8.370 nan 0.000 0.478 79 V N 2.670 122.550 119.914 -0.056 0.000 2.817 79 V HA 0.108 4.225 4.120 -0.005 0.000 0.303 79 V C -1.616 174.574 176.094 0.161 0.000 1.151 79 V CA -0.865 61.470 62.300 0.058 0.000 0.929 79 V CB 2.544 34.512 31.823 0.243 0.000 1.030 79 V HN 0.314 nan 8.190 nan 0.000 0.427 80 D N 5.445 125.895 120.400 0.082 0.000 2.441 80 D HA 0.307 4.944 4.640 -0.005 0.000 0.221 80 D C 1.222 177.526 176.300 0.007 0.000 1.156 80 D CA -0.138 53.909 54.000 0.078 0.000 0.896 80 D CB 1.038 41.833 40.800 -0.007 0.000 1.028 80 D HN 0.567 nan 8.370 nan 0.000 0.509 81 L N 2.363 123.587 121.223 0.001 0.000 2.349 81 L HA -0.151 4.186 4.340 -0.005 0.000 0.220 81 L C 1.213 177.941 176.870 -0.237 0.000 1.130 81 L CA 0.685 55.466 54.840 -0.098 0.000 0.791 81 L CB -0.163 41.785 42.059 -0.185 0.000 0.918 81 L HN 0.343 nan 8.230 nan 0.000 0.444 82 D N 0.053 120.184 120.400 -0.449 0.000 2.144 82 D HA -0.147 4.489 4.640 -0.005 0.000 0.199 82 D C 1.690 177.605 176.300 -0.641 0.000 0.984 82 D CA 1.032 54.394 54.000 -1.063 0.000 0.834 82 D CB -0.264 40.010 40.800 -0.876 0.000 0.955 82 D HN 0.336 nan 8.370 nan 0.000 0.465 83 N N -0.126 118.396 118.700 -0.296 0.000 2.412 83 N HA -0.004 4.732 4.740 -0.005 0.000 0.184 83 N C 1.535 177.019 175.510 -0.043 0.000 1.101 83 N CA 0.127 53.092 53.050 -0.141 0.000 0.881 83 N CB 0.893 39.330 38.487 -0.084 0.000 0.969 83 N HN 0.129 nan 8.380 nan 0.000 0.459 84 V N 0.107 120.006 119.914 -0.025 0.000 2.806 84 V HA 0.218 4.335 4.120 -0.005 0.000 0.239 84 V C 0.951 177.109 176.094 0.106 0.000 1.113 84 V CA 0.518 62.847 62.300 0.049 0.000 1.137 84 V CB 0.341 32.201 31.823 0.062 0.000 0.865 84 V HN 0.011 nan 8.190 nan 0.000 0.482 85 L N 1.724 123.039 121.223 0.153 0.000 2.352 85 L HA 0.465 4.801 4.340 -0.005 0.000 0.269 85 L C -2.300 174.862 176.870 0.487 0.000 1.034 85 L CA -1.851 53.148 54.840 0.266 0.000 0.806 85 L CB 1.446 43.661 42.059 0.260 0.000 1.244 85 L HN 0.085 nan 8.230 nan 0.000 0.447 86 P HA 0.035 nan 4.420 nan 0.000 0.274 86 P C 0.062 177.465 177.300 0.172 0.000 1.256 86 P CA -0.336 62.971 63.100 0.345 0.000 0.795 86 P CB 0.881 32.693 31.700 0.186 0.000 1.038 87 E N 0.103 120.099 120.200 -0.341 0.000 2.118 87 E HA -0.148 4.198 4.350 -0.005 0.000 0.195 87 E C -0.359 175.834 176.600 -0.678 0.000 0.992 87 E CA 1.076 56.776 56.400 -1.167 0.000 0.804 87 E CB -0.003 29.094 29.700 -1.004 0.000 0.741 87 E HN 0.398 nan 8.360 nan 0.000 0.458 88 W N 0.546 121.703 121.300 -0.238 0.000 2.475 88 W HA 0.391 5.048 4.660 -0.005 0.000 0.317 88 W C -0.422 176.063 176.519 -0.056 0.000 1.046 88 W CA -0.846 56.415 57.345 -0.139 0.000 1.215 88 W CB 1.511 30.865 29.460 -0.177 0.000 1.335 88 W HN -0.153 nan 8.180 nan 0.000 0.471 89 V N 0.420 120.432 119.914 0.164 0.000 3.105 89 V HA 0.706 4.823 4.120 -0.005 0.000 0.311 89 V C -0.836 175.312 176.094 0.090 0.000 1.287 89 V CA -1.754 60.611 62.300 0.107 0.000 1.066 89 V CB 2.235 34.095 31.823 0.061 0.000 1.105 89 V HN 0.497 nan 8.190 nan 0.000 0.462 90 R N 0.001 120.519 120.500 0.030 0.000 2.686 90 R HA 0.784 5.121 4.340 -0.005 0.000 0.283 90 R C -1.276 174.950 176.300 -0.124 0.000 0.978 90 R CA -0.491 55.607 56.100 -0.004 0.000 0.897 90 R CB 2.329 32.630 30.300 0.002 0.000 1.192 90 R HN 1.015 nan 8.270 nan 0.000 0.457 91 V N -0.580 119.226 119.914 -0.179 0.000 2.732 91 V HA 1.030 5.147 4.120 -0.005 0.000 0.310 91 V C 0.063 175.963 176.094 -0.322 0.000 1.053 91 V CA -0.347 61.724 62.300 -0.383 0.000 0.957 91 V CB 1.647 33.217 31.823 -0.422 0.000 1.018 91 V HN 0.907 nan 8.190 nan 0.000 0.452 92 G N 1.975 110.241 108.800 -0.890 0.000 2.548 92 G HA2 0.610 4.567 3.960 -0.005 0.000 0.301 92 G HA3 0.610 4.567 3.960 -0.005 0.000 0.301 92 G C -1.979 172.234 174.900 -1.146 0.000 1.349 92 G CA -1.012 43.569 45.100 -0.864 0.000 0.792 92 G HN 0.866 nan 8.290 nan 0.000 0.481 93 L N 0.510 121.260 121.223 -0.788 0.000 2.365 93 L HA 0.769 5.106 4.340 -0.005 0.000 0.273 93 L C -0.048 176.749 176.870 -0.122 0.000 1.000 93 L CA -0.840 53.657 54.840 -0.571 0.000 0.819 93 L CB 2.212 43.752 42.059 -0.866 0.000 1.284 93 L HN 0.564 nan 8.230 nan 0.000 0.418 94 S N 1.472 117.157 115.700 -0.024 0.000 2.570 94 S HA 0.954 5.421 4.470 -0.005 0.000 0.286 94 S C -1.224 173.319 174.600 -0.094 0.000 1.099 94 S CA -0.251 57.933 58.200 -0.026 0.000 0.913 94 S CB 1.995 65.148 63.200 -0.077 0.000 1.085 94 S HN 0.768 nan 8.310 nan 0.000 0.480 95 A N 1.749 124.516 122.820 -0.090 0.000 2.612 95 A HA 0.879 5.196 4.320 -0.005 0.000 0.293 95 A C -0.793 176.760 177.584 -0.052 0.000 1.075 95 A CA -0.371 51.627 52.037 -0.065 0.000 0.680 95 A CB 1.308 20.271 19.000 -0.062 0.000 1.279 95 A HN 1.636 nan 8.150 nan 0.000 0.411 96 S N -0.498 115.187 115.700 -0.025 0.000 2.588 96 S HA 0.916 5.383 4.470 -0.005 0.000 0.269 96 S C -0.538 174.061 174.600 -0.001 0.000 1.157 96 S CA 0.105 58.292 58.200 -0.021 0.000 0.824 96 S CB 1.493 64.678 63.200 -0.025 0.000 1.126 96 S HN 2.198 nan 8.310 nan 0.000 0.464 97 T N -1.705 112.842 114.554 -0.012 0.000 2.883 97 T HA 0.919 5.265 4.350 -0.005 0.000 0.296 97 T C 0.352 175.028 174.700 -0.040 0.000 1.117 97 T CA -0.230 61.863 62.100 -0.011 0.000 1.006 97 T CB 1.286 70.152 68.868 -0.003 0.000 1.191 97 T HN 1.368 nan 8.240 nan 0.000 0.508 98 G N -0.004 108.754 108.800 -0.071 0.000 3.382 98 G HA2 0.459 4.416 3.960 -0.005 0.000 0.183 98 G HA3 0.459 4.416 3.960 -0.005 0.000 0.183 98 G C 0.409 175.213 174.900 -0.161 0.000 1.246 98 G CA -0.103 44.930 45.100 -0.112 0.000 0.828 98 G HN 0.769 nan 8.290 nan 0.000 0.728 99 L N -0.488 120.568 121.223 -0.277 0.000 2.056 99 L HA 0.320 4.657 4.340 -0.005 0.000 0.207 99 L C 0.389 177.004 176.870 -0.426 0.000 1.078 99 L CA 1.004 55.603 54.840 -0.401 0.000 0.749 99 L CB -0.571 41.126 42.059 -0.604 0.000 0.901 99 L HN 0.306 nan 8.230 nan 0.000 0.433 100 Y N 1.006 121.212 120.300 -0.156 0.000 2.376 100 Y HA 0.496 5.043 4.550 -0.005 0.000 0.325 100 Y C 0.424 176.279 175.900 -0.076 0.000 1.199 100 Y CA -1.262 56.773 58.100 -0.108 0.000 1.206 100 Y CB 0.754 39.125 38.460 -0.149 0.000 1.229 100 Y HN 0.037 nan 8.280 nan 0.000 0.480 101 K N 1.035 121.530 120.400 0.158 0.000 2.349 101 K HA 0.767 5.084 4.320 -0.005 0.000 0.243 101 K C -1.306 175.349 176.600 0.093 0.000 1.058 101 K CA -0.910 55.431 56.287 0.089 0.000 0.871 101 K CB 3.010 35.545 32.500 0.057 0.000 1.337 101 K HN 0.849 nan 8.250 nan 0.000 0.469 102 E N -0.760 119.486 120.200 0.077 0.000 2.403 102 E HA 0.180 4.527 4.350 -0.005 0.000 0.280 102 E C -1.364 175.282 176.600 0.076 0.000 1.101 102 E CA -0.904 55.547 56.400 0.084 0.000 0.856 102 E CB 0.919 30.683 29.700 0.106 0.000 1.303 102 E HN 0.656 nan 8.360 nan 0.000 0.441 103 T N -0.454 114.152 114.554 0.086 0.000 2.909 103 T HA 0.450 4.796 4.350 -0.005 0.000 0.289 103 T C -0.123 174.637 174.700 0.100 0.000 1.005 103 T CA -0.733 61.414 62.100 0.079 0.000 1.084 103 T CB 0.385 69.303 68.868 0.084 0.000 0.975 103 T HN 0.512 nan 8.240 nan 0.000 0.509 104 N N 0.975 119.718 118.700 0.073 0.000 2.818 104 N HA 0.249 4.986 4.740 -0.005 0.000 0.301 104 N C -0.959 174.587 175.510 0.060 0.000 1.821 104 N CA -0.517 52.577 53.050 0.074 0.000 0.930 104 N CB 0.860 39.360 38.487 0.021 0.000 1.263 104 N HN 0.594 nan 8.380 nan 0.000 0.487 105 T N 1.101 115.721 114.554 0.110 0.000 2.832 105 T HA 0.267 4.614 4.350 -0.005 0.000 0.296 105 T C 0.266 175.056 174.700 0.150 0.000 0.968 105 T CA -0.047 62.110 62.100 0.095 0.000 1.107 105 T CB 1.037 69.973 68.868 0.113 0.000 0.916 105 T HN 0.105 nan 8.240 nan 0.000 0.517 106 I N 4.445 125.057 120.570 0.070 0.000 2.362 106 I HA 0.213 4.380 4.170 -0.005 0.000 0.289 106 I C 0.445 176.699 176.117 0.229 0.000 0.994 106 I CA -0.546 60.840 61.300 0.144 0.000 1.158 106 I CB 1.493 39.470 38.000 -0.039 0.000 1.315 106 I HN 0.553 nan 8.210 nan 0.000 0.451 107 L N 4.576 126.000 121.223 0.335 0.000 2.354 107 L HA 0.090 4.427 4.340 -0.005 0.000 0.212 107 L C 0.831 177.996 176.870 0.491 0.000 1.091 107 L CA 0.716 55.773 54.840 0.361 0.000 0.828 107 L CB -0.230 41.973 42.059 0.239 0.000 0.973 107 L HN 0.784 nan 8.230 nan 0.000 0.461 108 S N -2.843 113.186 115.700 0.549 0.000 2.552 108 S HA 0.547 5.013 4.470 -0.005 0.000 0.272 108 S C -2.067 172.975 174.600 0.736 0.000 1.150 108 S CA -0.789 57.746 58.200 0.558 0.000 0.849 108 S CB 1.621 65.025 63.200 0.340 0.000 1.113 108 S HN 0.100 nan 8.310 nan 0.000 0.458 109 W N 2.373 123.977 121.300 0.506 0.000 3.615 109 W HA 0.679 5.336 4.660 -0.005 0.000 0.319 109 W C -1.442 175.333 176.519 0.428 0.000 1.172 109 W CA -0.126 57.536 57.345 0.529 0.000 1.240 109 W CB 1.454 31.300 29.460 0.643 0.000 1.313 109 W HN 1.363 nan 8.180 nan 0.000 0.487 110 S N 4.731 120.565 115.700 0.223 0.000 2.569 110 S HA 0.899 5.366 4.470 -0.005 0.000 0.280 110 S C -1.667 172.694 174.600 -0.398 0.000 1.111 110 S CA -0.651 57.408 58.200 -0.235 0.000 0.887 110 S CB 2.689 65.861 63.200 -0.047 0.000 1.095 110 S HN 0.759 nan 8.310 nan 0.000 0.476 111 F N 0.496 119.794 119.950 -1.086 0.000 2.628 111 F HA 0.679 5.203 4.527 -0.004 0.000 0.309 111 F C -1.391 174.051 175.800 -0.596 0.000 1.108 111 F CA 0.009 57.492 58.000 -0.862 0.000 0.971 111 F CB 2.123 40.346 39.000 -1.296 0.000 1.279 111 F HN 0.766 nan 8.300 nan 0.000 0.441 112 T N 3.492 117.539 114.554 -0.845 0.000 2.971 112 T HA 0.534 4.881 4.350 -0.005 0.000 0.304 112 T C -1.473 172.845 174.700 -0.637 0.000 1.038 112 T CA -0.746 61.077 62.100 -0.462 0.000 1.007 112 T CB 1.626 70.380 68.868 -0.190 0.000 1.055 112 T HN 0.579 nan 8.240 nan 0.000 0.451 113 S N 2.348 117.853 115.700 -0.324 0.000 2.538 113 S HA 0.714 5.181 4.470 -0.005 0.000 0.288 113 S C -1.395 173.197 174.600 -0.013 0.000 1.108 113 S CA -0.782 57.342 58.200 -0.128 0.000 0.971 113 S CB 0.775 64.014 63.200 0.065 0.000 1.041 113 S HN 0.591 nan 8.310 nan 0.000 0.483 114 K N 2.948 123.353 120.400 0.007 0.000 2.464 114 K HA 0.598 4.915 4.320 -0.005 0.000 0.253 114 K C -1.572 175.034 176.600 0.011 0.000 0.933 114 K CA -0.636 55.656 56.287 0.008 0.000 0.801 114 K CB 2.079 34.572 32.500 -0.012 0.000 1.271 114 K HN 0.478 nan 8.250 nan 0.000 0.430 115 L N 2.643 123.864 121.223 -0.004 0.000 2.404 115 L HA 0.420 4.757 4.340 -0.005 0.000 0.272 115 L C -1.011 175.852 176.870 -0.012 0.000 0.980 115 L CA -0.668 54.154 54.840 -0.031 0.000 0.836 115 L CB 1.918 43.907 42.059 -0.117 0.000 1.238 115 L HN 0.500 nan 8.230 nan 0.000 0.408 116 K N 2.354 122.750 120.400 -0.006 0.000 2.235 116 K HA 0.519 4.836 4.320 -0.005 0.000 0.266 116 K C -0.706 175.898 176.600 0.007 0.000 0.980 116 K CA -0.191 56.100 56.287 0.006 0.000 0.849 116 K CB 1.986 34.485 32.500 -0.002 0.000 1.098 116 K HN 0.501 nan 8.250 nan 0.000 0.445 117 S N 2.379 118.090 115.700 0.018 0.000 2.758 117 S HA 0.250 4.717 4.470 -0.005 0.000 0.292 117 S C -0.237 174.378 174.600 0.026 0.000 1.131 117 S CA -0.816 57.398 58.200 0.023 0.000 0.997 117 S CB 0.659 63.877 63.200 0.031 0.000 1.111 117 S HN 0.734 nan 8.310 nan 0.000 0.552 118 N N 1.365 120.082 118.700 0.028 0.000 2.950 118 N HA 0.229 4.966 4.740 -0.005 0.000 0.313 118 N C -1.218 174.309 175.510 0.028 0.000 1.213 118 N CA 0.117 53.182 53.050 0.025 0.000 1.184 118 N CB 0.096 38.599 38.487 0.026 0.000 1.454 118 N HN 0.228 nan 8.380 nan 0.000 0.532 119 S N -1.136 114.582 115.700 0.030 0.000 2.567 119 S HA 0.237 4.704 4.470 -0.005 0.000 0.270 119 S C -0.657 173.969 174.600 0.044 0.000 1.152 119 S CA -1.149 57.072 58.200 0.035 0.000 0.835 119 S CB 1.101 64.325 63.200 0.040 0.000 1.115 119 S HN 0.383 nan 8.310 nan 0.000 0.459 120 T N 1.620 116.203 114.554 0.048 0.000 2.793 120 T HA 0.194 4.541 4.350 -0.005 0.000 0.289 120 T C 0.661 175.441 174.700 0.133 0.000 0.956 120 T CA 0.384 62.524 62.100 0.067 0.000 1.177 120 T CB -0.219 68.683 68.868 0.058 0.000 0.897 120 T HN 0.845 nan 8.240 nan 0.000 0.533 121 H N 0.827 119.897 119.070 0.001 0.000 3.100 121 H HA -0.180 4.372 4.556 -0.005 0.000 0.271 121 H C 0.030 175.360 175.328 0.004 0.000 1.116 121 H CA 1.411 57.459 56.048 -0.000 0.000 1.177 121 H CB -1.262 28.500 29.762 -0.001 0.000 1.294 121 H HN 0.894 nan 8.280 nan 0.000 0.334 122 E N 1.541 121.836 120.200 0.158 0.000 1.791 122 E HA 0.124 4.470 4.350 -0.005 0.000 0.263 122 E C -0.099 176.558 176.600 0.095 0.000 1.213 122 E CA 0.209 56.669 56.400 0.100 0.000 0.991 122 E CB 0.290 30.028 29.700 0.064 0.000 1.068 122 E HN 0.234 nan 8.360 nan 0.000 0.417 123 T N 2.641 117.268 114.554 0.120 0.000 2.824 123 T HA 0.310 4.657 4.350 -0.005 0.000 0.282 123 T C -0.298 174.444 174.700 0.071 0.000 0.993 123 T CA -0.854 61.300 62.100 0.090 0.000 0.967 123 T CB 1.045 69.982 68.868 0.115 0.000 0.960 123 T HN 0.166 nan 8.240 nan 0.000 0.441 124 N N 1.528 120.261 118.700 0.054 0.000 2.399 124 N HA 0.780 5.516 4.740 -0.005 0.000 0.295 124 N C -0.932 174.614 175.510 0.060 0.000 1.048 124 N CA -0.415 52.674 53.050 0.065 0.000 0.886 124 N CB 1.672 40.204 38.487 0.074 0.000 1.185 124 N HN 0.842 nan 8.380 nan 0.000 0.487 125 A N 1.202 124.067 122.820 0.075 0.000 2.539 125 A HA 0.779 5.096 4.320 -0.005 0.000 0.296 125 A C -1.807 175.842 177.584 0.108 0.000 1.073 125 A CA -0.510 51.570 52.037 0.072 0.000 0.700 125 A CB 1.221 20.250 19.000 0.048 0.000 1.296 125 A HN 0.535 nan 8.150 nan 0.000 0.405 126 L N 1.196 122.491 121.223 0.120 0.000 2.436 126 L HA 0.832 5.169 4.340 -0.005 0.000 0.268 126 L C -1.157 175.798 176.870 0.142 0.000 0.974 126 L CA -0.049 54.894 54.840 0.171 0.000 0.826 126 L CB 2.003 44.215 42.059 0.256 0.000 1.291 126 L HN 0.986 nan 8.230 nan 0.000 0.406 127 H N 4.173 123.247 119.070 0.007 0.000 2.954 127 H HA 0.732 5.285 4.556 -0.005 0.000 0.361 127 H C -1.911 173.363 175.328 -0.090 0.000 1.122 127 H CA -0.630 55.346 56.048 -0.120 0.000 1.217 127 H CB 1.469 31.156 29.762 -0.126 0.000 1.776 127 H HN 0.539 nan 8.280 nan 0.000 0.533 128 F N 3.159 122.451 119.950 -1.096 0.000 2.619 128 F HA 0.597 5.121 4.527 -0.005 0.000 0.308 128 F C -1.842 173.275 175.800 -1.138 0.000 1.097 128 F CA -1.270 56.084 58.000 -1.077 0.000 0.953 128 F CB 1.683 40.017 39.000 -1.110 0.000 1.287 128 F HN 0.619 nan 8.300 nan 0.000 0.446 129 M N 4.177 123.354 119.600 -0.704 0.000 2.271 129 M HA 0.639 5.116 4.480 -0.005 0.000 0.285 129 M C -2.523 173.470 176.300 -0.512 0.000 1.059 129 M CA -0.327 54.698 55.300 -0.458 0.000 0.940 129 M CB 1.659 34.128 32.600 -0.218 0.000 1.636 129 M HN 0.674 nan 8.290 nan 0.000 0.460 130 F N 3.937 123.869 119.950 -0.029 0.000 2.427 130 F HA 0.472 4.996 4.527 -0.005 0.000 0.348 130 F C 0.649 176.345 175.800 -0.174 0.000 1.125 130 F CA -0.540 57.338 58.000 -0.203 0.000 0.989 130 F CB 1.314 40.102 39.000 -0.353 0.000 1.165 130 F HN 0.629 nan 8.300 nan 0.000 0.442 131 N N 1.426 120.112 118.700 -0.023 0.000 2.317 131 N HA 0.020 4.757 4.740 -0.005 0.000 0.199 131 N C -0.359 175.150 175.510 -0.002 0.000 1.145 131 N CA 0.249 53.321 53.050 0.037 0.000 0.882 131 N CB 0.837 39.351 38.487 0.046 0.000 1.113 131 N HN 0.624 nan 8.380 nan 0.000 0.486 132 Q N -0.153 119.574 119.800 -0.122 0.000 2.331 132 Q HA 0.417 4.754 4.340 -0.005 0.000 0.272 132 Q C -1.843 174.029 176.000 -0.213 0.000 1.062 132 Q CA -0.441 55.330 55.803 -0.053 0.000 0.806 132 Q CB 1.397 30.150 28.738 0.026 0.000 1.312 132 Q HN -0.127 nan 8.270 nan 0.000 0.431 133 F N 1.653 121.679 119.950 0.128 0.000 2.458 133 F HA 0.524 5.048 4.527 -0.005 0.000 0.336 133 F C 0.398 176.233 175.800 0.058 0.000 1.114 133 F CA -0.524 57.520 58.000 0.074 0.000 0.987 133 F CB 2.025 41.042 39.000 0.029 0.000 1.130 133 F HN 0.582 nan 8.300 nan 0.000 0.458 134 S N 1.843 117.657 115.700 0.190 0.000 2.713 134 S HA 0.360 4.827 4.470 -0.005 0.000 0.283 134 S C 0.998 175.660 174.600 0.103 0.000 1.161 134 S CA -0.910 57.364 58.200 0.123 0.000 0.999 134 S CB 1.720 64.971 63.200 0.085 0.000 1.039 134 S HN 0.762 nan 8.310 nan 0.000 0.548 135 K N -0.218 120.224 120.400 0.071 0.000 2.147 135 K HA -0.110 4.207 4.320 -0.005 0.000 0.205 135 K C -0.163 176.459 176.600 0.036 0.000 1.049 135 K CA 1.595 57.912 56.287 0.049 0.000 0.936 135 K CB -0.121 32.402 32.500 0.037 0.000 0.722 135 K HN 0.713 nan 8.250 nan 0.000 0.446 136 D N 0.526 120.947 120.400 0.036 0.000 2.517 136 D HA 0.041 4.678 4.640 -0.005 0.000 0.301 136 D C -1.324 174.990 176.300 0.023 0.000 1.202 136 D CA -0.329 53.683 54.000 0.020 0.000 0.910 136 D CB 0.755 41.561 40.800 0.010 0.000 1.021 136 D HN -0.104 nan 8.370 nan 0.000 0.499 137 Q N 2.235 122.055 119.800 0.033 0.000 2.844 137 Q HA 0.156 4.492 4.340 -0.005 0.000 0.235 137 Q C 0.818 176.816 176.000 -0.004 0.000 1.336 137 Q CA 0.090 55.915 55.803 0.037 0.000 1.026 137 Q CB 0.309 29.083 28.738 0.060 0.000 1.513 137 Q HN 0.255 nan 8.270 nan 0.000 0.577 138 K N 0.751 121.130 120.400 -0.037 0.000 2.360 138 K HA -0.135 4.182 4.320 -0.005 0.000 0.201 138 K C 0.266 176.736 176.600 -0.216 0.000 1.046 138 K CA 1.281 57.498 56.287 -0.117 0.000 0.945 138 K CB 0.309 32.717 32.500 -0.153 0.000 0.750 138 K HN 0.568 nan 8.250 nan 0.000 0.464 139 D N 0.014 120.335 120.400 -0.133 0.000 2.325 139 D HA 0.020 4.657 4.640 -0.005 0.000 0.225 139 D C 0.169 176.393 176.300 -0.126 0.000 1.096 139 D CA 0.128 54.008 54.000 -0.199 0.000 0.844 139 D CB 0.023 40.792 40.800 -0.052 0.000 0.925 139 D HN 0.038 nan 8.370 nan 0.000 0.513 140 L N 0.467 121.676 121.223 -0.024 0.000 2.386 140 L HA 0.474 4.810 4.340 -0.005 0.000 0.271 140 L C -0.471 176.433 176.870 0.056 0.000 0.993 140 L CA -1.013 53.837 54.840 0.016 0.000 0.819 140 L CB 2.658 44.710 42.059 -0.012 0.000 1.294 140 L HN -0.176 nan 8.230 nan 0.000 0.414 141 I N 4.347 124.946 120.570 0.049 0.000 2.330 141 I HA 0.295 4.461 4.170 -0.005 0.000 0.286 141 I C -0.390 175.733 176.117 0.010 0.000 1.025 141 I CA -0.360 60.957 61.300 0.029 0.000 1.197 141 I CB 1.154 39.139 38.000 -0.026 0.000 1.358 141 I HN 0.325 nan 8.210 nan 0.000 0.467 142 L N 7.212 128.434 121.223 -0.001 0.000 2.292 142 L HA 0.413 4.750 4.340 -0.005 0.000 0.284 142 L C -0.134 176.722 176.870 -0.024 0.000 1.065 142 L CA -0.338 54.490 54.840 -0.020 0.000 0.806 142 L CB 0.830 42.871 42.059 -0.029 0.000 1.175 142 L HN 0.563 nan 8.230 nan 0.000 0.431 143 Q N 1.636 121.418 119.800 -0.030 0.000 2.377 143 Q HA 0.604 4.941 4.340 -0.005 0.000 0.271 143 Q C 0.484 176.455 176.000 -0.048 0.000 1.077 143 Q CA -0.135 55.645 55.803 -0.038 0.000 0.820 143 Q CB 2.516 31.230 28.738 -0.039 0.000 1.347 143 Q HN 0.820 nan 8.270 nan 0.000 0.444 144 G N 2.239 111.010 108.800 -0.048 0.000 2.561 144 G HA2 -0.316 3.641 3.960 -0.005 0.000 0.289 144 G HA3 -0.316 3.641 3.960 -0.005 0.000 0.289 144 G C -0.004 174.870 174.900 -0.044 0.000 1.169 144 G CA 0.362 45.433 45.100 -0.049 0.000 0.980 144 G HN 0.729 nan 8.290 nan 0.000 0.550 145 D N 2.075 122.447 120.400 -0.046 0.000 2.340 145 D HA 0.431 5.068 4.640 -0.005 0.000 0.220 145 D C 1.456 177.728 176.300 -0.046 0.000 1.039 145 D CA 0.898 54.873 54.000 -0.041 0.000 0.866 145 D CB -0.168 40.609 40.800 -0.037 0.000 0.913 145 D HN 0.873 nan 8.370 nan 0.000 0.523 146 A N 1.207 123.993 122.820 -0.057 0.000 2.520 146 A HA 0.390 4.706 4.320 -0.005 0.000 0.245 146 A C 0.744 178.289 177.584 -0.065 0.000 1.072 146 A CA 0.192 52.186 52.037 -0.073 0.000 0.761 146 A CB -0.064 18.884 19.000 -0.087 0.000 1.004 146 A HN 0.157 nan 8.150 nan 0.000 0.499 147 T N -0.353 114.157 114.554 -0.073 0.000 2.916 147 T HA 0.770 5.117 4.350 -0.005 0.000 0.305 147 T C -0.325 174.332 174.700 -0.071 0.000 1.119 147 T CA -0.084 61.984 62.100 -0.055 0.000 1.008 147 T CB 1.572 70.421 68.868 -0.030 0.000 1.129 147 T HN 1.198 nan 8.240 nan 0.000 0.480 148 T N -1.973 112.558 114.554 -0.038 0.000 2.924 148 T HA 0.791 5.137 4.350 -0.005 0.000 0.291 148 T C 1.067 175.792 174.700 0.042 0.000 1.045 148 T CA -0.037 62.059 62.100 -0.008 0.000 1.015 148 T CB 1.271 70.163 68.868 0.041 0.000 1.103 148 T HN 2.037 nan 8.240 nan 0.000 0.496 149 G N 0.729 109.581 108.800 0.087 0.000 2.339 149 G HA2 -0.199 3.757 3.960 -0.005 0.000 0.209 149 G HA3 -0.199 3.757 3.960 -0.005 0.000 0.209 149 G C 0.338 175.282 174.900 0.073 0.000 1.015 149 G CA -0.100 45.050 45.100 0.083 0.000 0.635 149 G HN 1.076 nan 8.290 nan 0.000 0.499 150 T N 2.978 117.566 114.554 0.056 0.000 2.825 150 T HA 0.433 4.780 4.350 -0.005 0.000 0.270 150 T C 0.436 175.178 174.700 0.070 0.000 0.919 150 T CA 0.937 63.068 62.100 0.052 0.000 1.159 150 T CB 0.204 69.093 68.868 0.035 0.000 0.889 150 T HN 0.472 nan 8.240 nan 0.000 0.565 151 D N 2.421 122.865 120.400 0.072 0.000 3.041 151 D HA -0.183 4.454 4.640 -0.005 0.000 0.220 151 D C 1.221 177.588 176.300 0.111 0.000 1.157 151 D CA 1.525 55.574 54.000 0.081 0.000 0.876 151 D CB -1.475 39.370 40.800 0.075 0.000 1.107 151 D HN 1.058 nan 8.370 nan 0.000 0.422 152 G N -0.792 108.086 108.800 0.130 0.000 2.148 152 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.254 152 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.254 152 G C 0.197 175.276 174.900 0.298 0.000 0.981 152 G CA 0.470 45.681 45.100 0.185 0.000 0.670 152 G HN 0.459 nan 8.290 nan 0.000 0.528 153 N N -0.677 118.160 118.700 0.228 0.000 2.483 153 N HA 0.673 5.409 4.740 -0.005 0.000 0.285 153 N C -0.510 174.998 175.510 -0.003 0.000 1.210 153 N CA -0.705 52.470 53.050 0.209 0.000 0.931 153 N CB 1.639 40.202 38.487 0.126 0.000 1.220 153 N HN 0.286 nan 8.380 nan 0.000 0.542 154 L N 1.104 122.153 121.223 -0.291 0.000 2.276 154 L HA 0.339 4.676 4.340 -0.005 0.000 0.286 154 L C -0.538 176.189 176.870 -0.239 0.000 1.024 154 L CA -0.215 54.318 54.840 -0.510 0.000 0.826 154 L CB 0.483 41.866 42.059 -1.125 0.000 1.211 154 L HN 0.289 nan 8.230 nan 0.000 0.422 155 E N 6.169 126.279 120.200 -0.148 0.000 1.993 155 E HA 0.153 4.500 4.350 -0.005 0.000 0.271 155 E C 0.931 177.474 176.600 -0.095 0.000 1.008 155 E CA -0.126 56.225 56.400 -0.081 0.000 0.814 155 E CB 1.358 31.034 29.700 -0.039 0.000 1.098 155 E HN 0.782 nan 8.360 nan 0.000 0.407 156 L N 1.439 122.601 121.223 -0.101 0.000 2.046 156 L HA -0.139 4.198 4.340 -0.005 0.000 0.208 156 L C 1.424 178.254 176.870 -0.067 0.000 1.077 156 L CA 1.342 56.121 54.840 -0.102 0.000 0.747 156 L CB -0.286 41.706 42.059 -0.112 0.000 0.896 156 L HN 0.395 nan 8.230 nan 0.000 0.432 157 T N -3.282 111.246 114.554 -0.043 0.000 2.942 157 T HA 0.435 4.781 4.350 -0.005 0.000 0.289 157 T C -0.182 174.506 174.700 -0.021 0.000 1.044 157 T CA -0.990 61.092 62.100 -0.031 0.000 1.023 157 T CB 2.020 70.877 68.868 -0.019 0.000 1.123 157 T HN -0.130 nan 8.240 nan 0.000 0.512 158 R N 0.611 121.100 120.500 -0.019 0.000 2.480 158 R HA 0.409 4.746 4.340 -0.005 0.000 0.303 158 R C -1.184 175.115 176.300 -0.002 0.000 0.985 158 R CA 0.091 56.183 56.100 -0.013 0.000 1.051 158 R CB -0.737 29.554 30.300 -0.014 0.000 0.935 158 R HN 0.574 nan 8.270 nan 0.000 0.410 159 V N 5.198 125.112 119.914 0.001 0.000 2.531 159 V HA 0.321 4.438 4.120 -0.005 0.000 0.301 159 V C -0.048 176.051 176.094 0.008 0.000 1.034 159 V CA -0.543 61.762 62.300 0.010 0.000 0.865 159 V CB 1.821 33.653 31.823 0.015 0.000 0.995 159 V HN 1.047 nan 8.190 nan 0.000 0.424 160 S N 3.350 119.056 115.700 0.010 0.000 2.606 160 S HA 0.105 4.572 4.470 -0.005 0.000 0.257 160 S C 1.594 176.201 174.600 0.011 0.000 1.327 160 S CA 0.253 58.458 58.200 0.009 0.000 0.984 160 S CB 1.015 64.220 63.200 0.009 0.000 0.941 160 S HN 1.094 nan 8.310 nan 0.000 0.576 161 S N 1.548 117.254 115.700 0.010 0.000 2.370 161 S HA -0.249 4.217 4.470 -0.005 0.000 0.226 161 S C 1.399 176.008 174.600 0.014 0.000 1.033 161 S CA 1.340 59.547 58.200 0.012 0.000 1.011 161 S CB -1.347 61.859 63.200 0.010 0.000 0.852 161 S HN 0.979 nan 8.310 nan 0.000 0.457 162 N N 1.672 120.381 118.700 0.014 0.000 2.571 162 N HA 0.236 4.973 4.740 -0.005 0.000 0.189 162 N C 1.190 176.712 175.510 0.019 0.000 1.154 162 N CA 0.773 53.833 53.050 0.015 0.000 0.907 162 N CB -0.711 37.784 38.487 0.014 0.000 0.977 162 N HN 0.675 nan 8.380 nan 0.000 0.449 163 G N -0.947 107.865 108.800 0.020 0.000 2.157 163 G HA2 -0.294 3.662 3.960 -0.005 0.000 0.248 163 G HA3 -0.294 3.662 3.960 -0.005 0.000 0.248 163 G C -0.039 174.877 174.900 0.026 0.000 0.979 163 G CA 0.359 45.473 45.100 0.025 0.000 0.650 163 G HN 0.849 nan 8.290 nan 0.000 0.529 164 S N 1.144 116.858 115.700 0.023 0.000 2.537 164 S HA 0.706 5.173 4.470 -0.005 0.000 0.275 164 S C -1.881 172.733 174.600 0.024 0.000 1.272 164 S CA -1.258 56.956 58.200 0.025 0.000 1.050 164 S CB 2.558 65.771 63.200 0.021 0.000 0.961 164 S HN 0.339 nan 8.310 nan 0.000 0.496 165 P HA 0.149 nan 4.420 nan 0.000 0.271 165 P C -0.937 176.377 177.300 0.022 0.000 1.216 165 P CA -0.255 62.862 63.100 0.029 0.000 0.776 165 P CB 0.559 32.284 31.700 0.041 0.000 0.881 166 Q N 1.258 121.066 119.800 0.013 0.000 2.235 166 Q HA 0.503 4.840 4.340 -0.005 0.000 0.256 166 Q C 0.683 176.681 176.000 -0.002 0.000 0.951 166 Q CA -0.532 55.273 55.803 0.003 0.000 0.890 166 Q CB 1.870 30.605 28.738 -0.004 0.000 1.279 166 Q HN 0.536 nan 8.270 nan 0.000 0.444 167 G N -0.093 108.700 108.800 -0.012 0.000 2.504 167 G HA2 0.325 4.282 3.960 -0.005 0.000 0.288 167 G HA3 0.325 4.282 3.960 -0.005 0.000 0.288 167 G C -0.271 174.607 174.900 -0.038 0.000 1.182 167 G CA -0.432 44.651 45.100 -0.029 0.000 0.894 167 G HN 0.654 nan 8.290 nan 0.000 0.521 168 S N -1.583 114.087 115.700 -0.049 0.000 3.682 168 S HA -0.172 4.294 4.470 -0.005 0.000 0.354 168 S C 0.331 174.908 174.600 -0.039 0.000 1.034 168 S CA 0.935 59.106 58.200 -0.048 0.000 1.084 168 S CB -1.650 61.520 63.200 -0.050 0.000 0.903 168 S HN 1.050 nan 8.310 nan 0.000 0.470 169 S N 0.140 115.820 115.700 -0.034 0.000 2.536 169 S HA 0.839 5.305 4.470 -0.005 0.000 0.298 169 S C -0.348 174.229 174.600 -0.038 0.000 1.083 169 S CA -0.255 57.925 58.200 -0.033 0.000 0.995 169 S CB 1.469 64.654 63.200 -0.025 0.000 1.058 169 S HN 0.822 nan 8.310 nan 0.000 0.488 170 V N 0.939 120.825 119.914 -0.046 0.000 2.888 170 V HA 1.000 5.117 4.120 -0.005 0.000 0.309 170 V C 0.133 176.188 176.094 -0.064 0.000 1.114 170 V CA -0.575 61.689 62.300 -0.060 0.000 0.940 170 V CB 1.213 32.993 31.823 -0.073 0.000 1.021 170 V HN 1.117 nan 8.190 nan 0.000 0.426 171 G N 2.492 111.248 108.800 -0.074 0.000 2.703 171 G HA2 0.802 4.759 3.960 -0.005 0.000 0.294 171 G HA3 0.802 4.759 3.960 -0.005 0.000 0.294 171 G C -1.579 173.274 174.900 -0.078 0.000 1.451 171 G CA -0.968 44.088 45.100 -0.073 0.000 0.869 171 G HN 0.768 nan 8.290 nan 0.000 0.516 172 R N -0.798 119.665 120.500 -0.062 0.000 2.764 172 R HA 0.822 5.159 4.340 -0.005 0.000 0.270 172 R C -1.091 175.190 176.300 -0.032 0.000 1.014 172 R CA -0.861 55.226 56.100 -0.021 0.000 0.904 172 R CB 2.559 32.888 30.300 0.049 0.000 1.236 172 R HN 0.975 nan 8.270 nan 0.000 0.466 173 A N 1.880 124.672 122.820 -0.045 0.000 2.408 173 A HA 0.692 5.008 4.320 -0.005 0.000 0.295 173 A C -1.601 175.988 177.584 0.009 0.000 1.040 173 A CA -0.541 51.474 52.037 -0.037 0.000 0.707 173 A CB 0.930 19.870 19.000 -0.100 0.000 1.235 173 A HN 0.390 nan 8.150 nan 0.000 0.418 174 L N 2.013 123.284 121.223 0.080 0.000 2.362 174 L HA 0.576 4.913 4.340 -0.005 0.000 0.271 174 L C -0.293 176.677 176.870 0.167 0.000 1.002 174 L CA -0.382 54.519 54.840 0.102 0.000 0.818 174 L CB 1.618 43.700 42.059 0.038 0.000 1.298 174 L HN 0.711 nan 8.230 nan 0.000 0.420 175 F N 1.179 121.160 119.950 0.052 0.000 2.518 175 F HA 0.038 4.562 4.527 -0.005 0.000 0.359 175 F C 1.102 176.883 175.800 -0.032 0.000 1.118 175 F CA 0.105 58.034 58.000 -0.119 0.000 1.287 175 F CB 0.485 39.228 39.000 -0.429 0.000 1.132 175 F HN 0.508 nan 8.300 nan 0.000 0.587 176 Y N 4.113 123.893 120.300 -0.866 0.000 2.165 176 Y HA -0.035 4.512 4.550 -0.006 0.000 0.286 176 Y C 1.226 176.861 175.900 -0.441 0.000 1.155 176 Y CA 1.488 59.232 58.100 -0.594 0.000 1.164 176 Y CB -0.438 37.672 38.460 -0.584 0.000 0.978 176 Y HN 0.584 nan 8.280 nan 0.000 0.513 177 A N 0.655 123.240 122.820 -0.392 0.000 2.327 177 A HA 0.421 4.738 4.320 -0.005 0.000 0.283 177 A C -2.485 175.180 177.584 0.135 0.000 1.127 177 A CA -1.485 50.545 52.037 -0.011 0.000 0.810 177 A CB -0.147 18.959 19.000 0.176 0.000 1.066 177 A HN 0.136 nan 8.150 nan 0.000 0.492 178 P HA 0.318 nan 4.420 nan 0.000 0.275 178 P C -0.890 176.672 177.300 0.438 0.000 1.227 178 P CA -0.127 63.121 63.100 0.246 0.000 0.781 178 P CB 0.970 32.792 31.700 0.203 0.000 0.906 179 V N 2.945 123.064 119.914 0.341 0.000 2.398 179 V HA 0.169 4.286 4.120 -0.005 0.000 0.286 179 V C 0.261 176.358 176.094 0.004 0.000 1.026 179 V CA -0.468 61.978 62.300 0.243 0.000 0.868 179 V CB 0.799 32.733 31.823 0.185 0.000 0.982 179 V HN 0.584 nan 8.190 nan 0.000 0.443 180 H N 3.970 122.759 119.070 -0.468 0.000 3.109 180 H HA 0.200 4.753 4.556 -0.005 0.000 0.266 180 H C 0.940 176.013 175.328 -0.425 0.000 1.334 180 H CA -0.521 54.912 56.048 -1.025 0.000 1.456 180 H CB 0.777 29.806 29.762 -1.222 0.000 1.587 180 H HN 0.674 nan 8.280 nan 0.000 0.500 181 I N 6.194 126.674 120.570 -0.149 0.000 2.676 181 I HA -0.071 4.096 4.170 -0.005 0.000 0.259 181 I C 0.001 176.216 176.117 0.164 0.000 1.194 181 I CA 0.633 61.971 61.300 0.063 0.000 1.473 181 I CB 0.004 38.100 38.000 0.159 0.000 1.096 181 I HN 0.575 nan 8.210 nan 0.000 0.443 182 W N -0.838 120.401 121.300 -0.101 0.000 2.989 182 W HA 0.561 5.217 4.660 -0.006 0.000 0.344 182 W C -1.298 175.093 176.519 -0.212 0.000 1.233 182 W CA -0.784 56.493 57.345 -0.114 0.000 1.187 182 W CB 0.616 30.087 29.460 0.019 0.000 1.443 182 W HN -0.199 nan 8.180 nan 0.000 0.573 183 E N 0.642 120.991 120.200 0.248 0.000 2.347 183 E HA 0.198 4.545 4.350 -0.005 0.000 0.285 183 E C 0.708 177.505 176.600 0.329 0.000 0.925 183 E CA 0.172 56.665 56.400 0.154 0.000 0.779 183 E CB 2.346 31.966 29.700 -0.132 0.000 1.233 183 E HN 0.466 nan 8.360 nan 0.000 0.414 184 S N 1.640 117.572 115.700 0.386 0.000 2.392 184 S HA -0.180 4.287 4.470 -0.005 0.000 0.232 184 S C 1.227 175.917 174.600 0.149 0.000 1.041 184 S CA 1.643 60.003 58.200 0.268 0.000 1.026 184 S CB -0.142 63.205 63.200 0.244 0.000 0.845 184 S HN 0.309 nan 8.310 nan 0.000 0.465 185 S N 1.515 117.287 115.700 0.120 0.000 2.622 185 S HA 0.641 5.107 4.470 -0.005 0.000 0.236 185 S C 0.342 174.976 174.600 0.056 0.000 0.956 185 S CA -0.033 58.213 58.200 0.078 0.000 0.971 185 S CB 0.094 63.336 63.200 0.071 0.000 0.782 185 S HN 0.741 nan 8.310 nan 0.000 0.468 186 A N 0.816 123.672 122.820 0.060 0.000 2.301 186 A HA 0.570 4.886 4.320 -0.005 0.000 0.298 186 A C 1.176 178.777 177.584 0.030 0.000 1.185 186 A CA -0.510 51.547 52.037 0.033 0.000 0.830 186 A CB 0.454 19.468 19.000 0.025 0.000 1.112 186 A HN 0.176 nan 8.150 nan 0.000 0.508 187 V N 2.751 122.674 119.914 0.015 0.000 2.323 187 V HA -0.051 4.066 4.120 -0.005 0.000 0.244 187 V C 0.718 176.809 176.094 -0.005 0.000 1.041 187 V CA 1.590 63.893 62.300 0.004 0.000 1.025 187 V CB -0.458 31.363 31.823 -0.003 0.000 0.656 187 V HN 0.621 nan 8.190 nan 0.000 0.451 188 V N -1.336 118.574 119.914 -0.007 0.000 3.007 188 V HA 0.904 5.021 4.120 -0.005 0.000 0.311 188 V C -0.633 175.462 176.094 0.001 0.000 1.120 188 V CA -0.216 62.074 62.300 -0.016 0.000 0.980 188 V CB 1.682 33.485 31.823 -0.034 0.000 1.033 188 V HN 0.322 nan 8.190 nan 0.000 0.429 189 A N 2.297 125.125 122.820 0.013 0.000 2.517 189 A HA 0.975 5.292 4.320 -0.005 0.000 0.297 189 A C -0.593 177.030 177.584 0.064 0.000 1.050 189 A CA -0.033 52.039 52.037 0.058 0.000 0.694 189 A CB 2.020 21.095 19.000 0.124 0.000 1.277 189 A HN 1.557 nan 8.150 nan 0.000 0.400 190 S N 0.219 115.969 115.700 0.082 0.000 2.588 190 S HA 0.906 5.373 4.470 -0.005 0.000 0.269 190 S C -0.905 173.771 174.600 0.127 0.000 1.157 190 S CA -0.573 57.657 58.200 0.049 0.000 0.824 190 S CB 1.377 64.537 63.200 -0.067 0.000 1.126 190 S HN 2.039 nan 8.310 nan 0.000 0.464 191 F N -0.894 119.053 119.950 -0.004 0.000 2.631 191 F HA 0.884 5.408 4.527 -0.005 0.000 0.308 191 F C -1.089 174.588 175.800 -0.205 0.000 1.097 191 F CA -0.764 57.128 58.000 -0.180 0.000 0.952 191 F CB 1.524 40.475 39.000 -0.082 0.000 1.307 191 F HN 0.933 nan 8.300 nan 0.000 0.450 192 E N 2.302 122.430 120.200 -0.120 0.000 2.275 192 E HA 0.764 5.110 4.350 -0.005 0.000 0.270 192 E C -2.010 174.473 176.600 -0.196 0.000 0.882 192 E CA -1.067 55.221 56.400 -0.187 0.000 0.758 192 E CB 2.086 31.677 29.700 -0.183 0.000 1.195 192 E HN 1.182 nan 8.360 nan 0.000 0.419 193 A N 2.956 125.677 122.820 -0.165 0.000 2.414 193 A HA 0.787 5.104 4.320 -0.005 0.000 0.306 193 A C -0.967 176.567 177.584 -0.082 0.000 1.054 193 A CA -0.522 51.474 52.037 -0.067 0.000 0.724 193 A CB 2.184 20.965 19.000 -0.365 0.000 1.267 193 A HN 0.508 nan 8.150 nan 0.000 0.418 194 T N 1.765 116.431 114.554 0.187 0.000 2.993 194 T HA 0.702 5.049 4.350 -0.005 0.000 0.312 194 T C -1.152 173.837 174.700 0.482 0.000 1.115 194 T CA -0.216 62.019 62.100 0.224 0.000 1.027 194 T CB 0.903 69.912 68.868 0.235 0.000 1.116 194 T HN 1.192 nan 8.240 nan 0.000 0.464 195 F N -0.726 119.383 119.950 0.265 0.000 2.665 195 F HA 0.764 5.288 4.527 -0.005 0.000 0.308 195 F C -0.466 175.499 175.800 0.275 0.000 1.112 195 F CA -1.124 57.068 58.000 0.320 0.000 0.972 195 F CB 0.962 40.113 39.000 0.252 0.000 1.295 195 F HN 0.548 nan 8.300 nan 0.000 0.440 196 T N 0.730 115.540 114.554 0.427 0.000 2.855 196 T HA 0.841 5.188 4.350 -0.005 0.000 0.281 196 T C -0.923 174.006 174.700 0.381 0.000 1.007 196 T CA -0.553 61.670 62.100 0.204 0.000 1.009 196 T CB 1.734 70.654 68.868 0.087 0.000 0.983 196 T HN 0.942 nan 8.240 nan 0.000 0.455 197 F N 0.764 120.843 119.950 0.215 0.000 2.675 197 F HA 0.887 5.411 4.527 -0.005 0.000 0.324 197 F C -1.718 174.201 175.800 0.198 0.000 1.106 197 F CA -2.001 56.136 58.000 0.229 0.000 0.970 197 F CB 1.428 40.598 39.000 0.284 0.000 1.385 197 F HN 0.616 nan 8.300 nan 0.000 0.489 198 L N 2.700 124.166 121.223 0.405 0.000 2.518 198 L HA 0.576 4.913 4.340 -0.005 0.000 0.262 198 L C -1.746 175.331 176.870 0.345 0.000 0.982 198 L CA -0.629 54.388 54.840 0.295 0.000 0.873 198 L CB 1.186 43.352 42.059 0.178 0.000 1.198 198 L HN 0.683 nan 8.230 nan 0.000 0.427 199 I N 4.797 125.619 120.570 0.421 0.000 2.307 199 I HA 0.389 4.556 4.170 -0.005 0.000 0.289 199 I C -0.119 176.123 176.117 0.209 0.000 1.021 199 I CA -0.386 61.106 61.300 0.321 0.000 1.224 199 I CB 1.070 39.304 38.000 0.389 0.000 1.376 199 I HN 0.541 nan 8.210 nan 0.000 0.470 200 K N 4.593 125.081 120.400 0.147 0.000 2.376 200 K HA 0.500 4.817 4.320 -0.005 0.000 0.257 200 K C -1.027 175.620 176.600 0.078 0.000 0.939 200 K CA -0.369 55.976 56.287 0.098 0.000 0.809 200 K CB 1.828 34.378 32.500 0.084 0.000 1.121 200 K HN 0.487 nan 8.250 nan 0.000 0.425 201 S N 4.923 120.657 115.700 0.057 0.000 2.659 201 S HA 0.395 4.862 4.470 -0.005 0.000 0.312 201 S C -1.797 172.819 174.600 0.026 0.000 1.114 201 S CA -1.530 56.699 58.200 0.048 0.000 1.063 201 S CB 1.227 64.457 63.200 0.050 0.000 0.996 201 S HN 0.587 nan 8.310 nan 0.000 0.478 202 P HA 0.071 nan 4.420 nan 0.000 0.222 202 P C 0.133 177.439 177.300 0.009 0.000 1.157 202 P CA 0.482 63.592 63.100 0.017 0.000 0.816 202 P CB -0.156 31.558 31.700 0.024 0.000 0.813 203 D N 0.154 120.569 120.400 0.026 0.000 2.414 203 D HA -0.001 4.636 4.640 -0.005 0.000 0.259 203 D C 1.192 177.465 176.300 -0.045 0.000 1.269 203 D CA -0.238 53.779 54.000 0.028 0.000 1.028 203 D CB 0.007 40.871 40.800 0.107 0.000 1.093 203 D HN -0.109 nan 8.370 nan 0.000 0.545 204 S N -0.729 114.921 115.700 -0.084 0.000 2.380 204 S HA -0.170 4.297 4.470 -0.005 0.000 0.229 204 S C 0.750 175.022 174.600 -0.546 0.000 1.050 204 S CA 1.173 59.188 58.200 -0.309 0.000 1.100 204 S CB -0.711 62.318 63.200 -0.286 0.000 0.984 204 S HN 0.553 nan 8.310 nan 0.000 0.434 205 H N 0.277 119.115 119.070 -0.387 0.000 2.747 205 H HA 0.454 5.007 4.556 -0.005 0.000 0.371 205 H C -3.052 172.213 175.328 -0.105 0.000 1.161 205 H CA -2.157 53.728 56.048 -0.271 0.000 1.167 205 H CB 1.586 31.128 29.762 -0.365 0.000 1.732 205 H HN 0.111 nan 8.280 nan 0.000 0.544 206 P HA 0.473 nan 4.420 nan 0.000 0.286 206 P C -1.235 176.189 177.300 0.207 0.000 1.261 206 P CA -0.407 62.776 63.100 0.139 0.000 0.821 206 P CB 1.335 33.098 31.700 0.104 0.000 1.013 207 A N 1.707 124.623 122.820 0.159 0.000 2.594 207 A HA 0.462 4.779 4.320 -0.005 0.000 0.296 207 A C -0.658 176.981 177.584 0.092 0.000 1.056 207 A CA -0.318 51.801 52.037 0.136 0.000 0.693 207 A CB 0.662 19.649 19.000 -0.021 0.000 1.278 207 A HN 0.414 nan 8.150 nan 0.000 0.408 208 D N -0.247 120.203 120.400 0.084 0.000 2.454 208 D HA 0.453 5.090 4.640 -0.005 0.000 0.219 208 D C 0.721 177.104 176.300 0.137 0.000 1.081 208 D CA 1.474 55.548 54.000 0.124 0.000 0.867 208 D CB 1.000 41.850 40.800 0.085 0.000 1.054 208 D HN 1.348 nan 8.370 nan 0.000 0.500 209 G N -0.155 108.708 108.800 0.105 0.000 2.369 209 G HA2 0.165 4.122 3.960 -0.005 0.000 0.307 209 G HA3 0.165 4.122 3.960 -0.005 0.000 0.307 209 G C -1.688 173.230 174.900 0.030 0.000 1.327 209 G CA -0.989 44.170 45.100 0.098 0.000 0.963 209 G HN 0.014 nan 8.290 nan 0.000 0.590 210 I N 0.196 120.757 120.570 -0.015 0.000 2.785 210 I HA 0.781 4.948 4.170 -0.005 0.000 0.302 210 I C 0.326 176.403 176.117 -0.067 0.000 1.069 210 I CA -1.000 60.253 61.300 -0.079 0.000 1.045 210 I CB 2.175 40.087 38.000 -0.148 0.000 1.236 210 I HN 1.150 nan 8.210 nan 0.000 0.429 211 A N 3.921 126.699 122.820 -0.071 0.000 2.520 211 A HA 0.697 5.014 4.320 -0.005 0.000 0.298 211 A C -1.658 175.927 177.584 0.002 0.000 1.051 211 A CA -0.392 51.652 52.037 0.011 0.000 0.690 211 A CB 1.539 20.562 19.000 0.038 0.000 1.281 211 A HN 0.547 nan 8.150 nan 0.000 0.402 212 F N 3.182 123.111 119.950 -0.034 0.000 2.415 212 F HA 0.765 5.289 4.527 -0.005 0.000 0.348 212 F C -0.854 174.983 175.800 0.062 0.000 1.119 212 F CA -1.508 56.430 58.000 -0.102 0.000 1.069 212 F CB 0.734 39.785 39.000 0.086 0.000 1.124 212 F HN 0.575 nan 8.300 nan 0.000 0.472 213 F N 5.371 124.777 119.950 -0.907 0.000 2.613 213 F HA 0.824 5.348 4.527 -0.005 0.000 0.314 213 F C -1.858 173.511 175.800 -0.718 0.000 1.075 213 F CA -1.651 55.958 58.000 -0.652 0.000 0.945 213 F CB 1.193 39.965 39.000 -0.380 0.000 1.310 213 F HN 0.261 nan 8.300 nan 0.000 0.467 214 I N 2.467 122.890 120.570 -0.245 0.000 2.465 214 I HA 0.652 4.818 4.170 -0.005 0.000 0.291 214 I C -0.571 175.585 176.117 0.066 0.000 1.014 214 I CA -0.507 60.676 61.300 -0.193 0.000 1.093 214 I CB 2.144 40.058 38.000 -0.143 0.000 1.267 214 I HN 0.943 nan 8.210 nan 0.000 0.431 215 S N 3.949 119.702 115.700 0.088 0.000 2.776 215 S HA 0.478 4.945 4.470 -0.005 0.000 0.292 215 S C -1.152 173.496 174.600 0.079 0.000 1.187 215 S CA -1.131 57.137 58.200 0.114 0.000 0.834 215 S CB 1.450 64.757 63.200 0.178 0.000 1.199 215 S HN 0.640 nan 8.310 nan 0.000 0.514 216 N N 0.444 119.182 118.700 0.063 0.000 2.518 216 N HA 0.167 4.903 4.740 -0.005 0.000 0.266 216 N C 1.183 176.717 175.510 0.040 0.000 1.196 216 N CA -0.439 52.644 53.050 0.056 0.000 0.947 216 N CB 0.325 38.837 38.487 0.040 0.000 1.098 216 N HN 0.699 nan 8.380 nan 0.000 0.450 217 I N 0.264 120.855 120.570 0.035 0.000 2.143 217 I HA -0.353 3.814 4.170 -0.005 0.000 0.245 217 I C 1.315 177.415 176.117 -0.029 0.000 1.068 217 I CA 1.861 63.163 61.300 0.003 0.000 1.326 217 I CB -0.374 37.618 38.000 -0.013 0.000 1.028 217 I HN 0.635 nan 8.210 nan 0.000 0.412 218 D N 0.145 120.527 120.400 -0.029 0.000 2.325 218 D HA -0.002 4.634 4.640 -0.005 0.000 0.234 218 D C 0.798 177.074 176.300 -0.038 0.000 1.122 218 D CA -0.024 53.949 54.000 -0.044 0.000 0.850 218 D CB -0.326 40.446 40.800 -0.046 0.000 0.921 218 D HN 0.107 nan 8.370 nan 0.000 0.513 219 S N 0.325 116.010 115.700 -0.025 0.000 2.563 219 S HA 0.306 4.773 4.470 -0.005 0.000 0.284 219 S C 0.166 174.728 174.600 -0.063 0.000 1.331 219 S CA -0.146 58.028 58.200 -0.045 0.000 1.047 219 S CB 0.293 63.475 63.200 -0.029 0.000 0.859 219 S HN 0.469 nan 8.310 nan 0.000 0.514 220 S N 3.561 119.201 115.700 -0.100 0.000 2.607 220 S HA 0.536 5.003 4.470 -0.005 0.000 0.273 220 S C -0.602 173.909 174.600 -0.148 0.000 1.148 220 S CA -1.073 57.065 58.200 -0.103 0.000 0.833 220 S CB 0.458 63.612 63.200 -0.076 0.000 1.130 220 S HN 0.709 nan 8.310 nan 0.000 0.470 221 I N 2.211 122.695 120.570 -0.143 0.000 2.662 221 I HA 0.180 4.346 4.170 -0.005 0.000 0.285 221 I C -2.149 173.891 176.117 -0.129 0.000 1.161 221 I CA -1.272 59.930 61.300 -0.164 0.000 1.415 221 I CB -0.186 37.736 38.000 -0.131 0.000 1.385 221 I HN 0.449 nan 8.210 nan 0.000 0.552 222 P HA 0.072 nan 4.420 nan 0.000 0.269 222 P C -0.678 176.578 177.300 -0.073 0.000 1.209 222 P CA -0.207 62.836 63.100 -0.094 0.000 0.776 222 P CB 0.505 32.151 31.700 -0.090 0.000 0.876 223 S N 1.493 117.161 115.700 -0.053 0.000 2.533 223 S HA 0.370 4.837 4.470 -0.005 0.000 0.282 223 S C 1.456 176.033 174.600 -0.038 0.000 1.304 223 S CA 0.619 58.792 58.200 -0.044 0.000 1.063 223 S CB -0.147 63.032 63.200 -0.036 0.000 0.881 223 S HN 0.928 nan 8.310 nan 0.000 0.493 224 G N 2.177 110.954 108.800 -0.039 0.000 2.162 224 G HA2 -0.320 3.637 3.960 -0.005 0.000 0.260 224 G HA3 -0.320 3.637 3.960 -0.005 0.000 0.260 224 G C 0.507 175.389 174.900 -0.031 0.000 0.976 224 G CA 0.282 45.363 45.100 -0.032 0.000 0.655 224 G HN 1.220 nan 8.290 nan 0.000 0.533 225 S N 0.563 116.238 115.700 -0.041 0.000 2.930 225 S HA 0.464 4.931 4.470 -0.005 0.000 0.257 225 S C 1.011 175.586 174.600 -0.041 0.000 1.208 225 S CA 0.786 58.963 58.200 -0.038 0.000 1.233 225 S CB -0.396 62.764 63.200 -0.066 0.000 0.900 225 S HN 1.321 nan 8.310 nan 0.000 0.472 226 T N -2.138 112.395 114.554 -0.035 0.000 2.814 226 T HA 0.734 5.081 4.350 -0.005 0.000 0.284 226 T C 1.213 175.900 174.700 -0.021 0.000 0.998 226 T CA -0.106 61.973 62.100 -0.035 0.000 0.935 226 T CB 0.246 69.089 68.868 -0.041 0.000 1.167 226 T HN 1.267 nan 8.240 nan 0.000 0.545 227 G N 1.632 110.417 108.800 -0.024 0.000 2.574 227 G HA2 -0.387 3.570 3.960 -0.005 0.000 0.282 227 G HA3 -0.387 3.570 3.960 -0.005 0.000 0.282 227 G C 0.809 175.726 174.900 0.028 0.000 1.257 227 G CA 1.030 46.121 45.100 -0.016 0.000 0.956 227 G HN 1.257 nan 8.290 nan 0.000 0.560 228 R N 0.087 120.621 120.500 0.057 0.000 2.226 228 R HA -0.030 4.307 4.340 -0.005 0.000 0.246 228 R C 2.370 178.733 176.300 0.104 0.000 1.161 228 R CA 2.230 58.392 56.100 0.103 0.000 0.997 228 R CB -0.580 29.785 30.300 0.109 0.000 0.870 228 R HN 0.490 nan 8.270 nan 0.000 0.465 229 L N 1.141 122.415 121.223 0.085 0.000 2.610 229 L HA 0.137 4.474 4.340 -0.005 0.000 0.232 229 L C 0.731 177.661 176.870 0.100 0.000 1.149 229 L CA 0.154 55.072 54.840 0.129 0.000 0.872 229 L CB -0.391 41.723 42.059 0.092 0.000 0.992 229 L HN 0.229 nan 8.230 nan 0.000 0.447 230 L N 0.196 121.447 121.223 0.046 0.000 4.269 230 L HA -0.326 4.011 4.340 -0.005 0.000 0.431 230 L C 1.236 178.033 176.870 -0.122 0.000 1.139 230 L CA 0.456 55.286 54.840 -0.016 0.000 0.982 230 L CB -2.543 39.529 42.059 0.022 0.000 1.915 230 L HN 0.559 nan 8.230 nan 0.000 1.015 231 G N -1.068 107.650 108.800 -0.137 0.000 2.153 231 G HA2 -0.322 3.634 3.960 -0.005 0.000 0.252 231 G HA3 -0.322 3.634 3.960 -0.005 0.000 0.252 231 G C 0.584 175.261 174.900 -0.372 0.000 0.994 231 G CA 0.567 45.542 45.100 -0.208 0.000 0.698 231 G HN 0.441 nan 8.290 nan 0.000 0.521 232 L N -2.281 118.660 121.223 -0.470 0.000 2.653 232 L HA 0.482 4.819 4.340 -0.005 0.000 0.230 232 L C 0.574 176.879 176.870 -0.941 0.000 1.055 232 L CA 0.036 54.355 54.840 -0.870 0.000 0.880 232 L CB 0.239 41.557 42.059 -1.234 0.000 1.195 232 L HN 0.119 nan 8.230 nan 0.000 0.492 233 F N 0.126 119.999 119.950 -0.129 0.000 2.522 233 F HA 0.412 4.936 4.527 -0.006 0.000 0.324 233 F C -1.587 174.168 175.800 -0.074 0.000 1.077 233 F CA -2.232 55.714 58.000 -0.092 0.000 0.944 233 F CB 0.544 39.504 39.000 -0.066 0.000 1.175 233 F HN -0.301 nan 8.300 nan 0.000 0.468 234 P HA -0.013 nan 4.420 nan 0.000 0.221 234 P C -0.651 176.679 177.300 0.050 0.000 1.155 234 P CA 1.132 64.260 63.100 0.045 0.000 0.812 234 P CB 0.302 32.019 31.700 0.028 0.000 0.801 235 D N -1.830 118.613 120.400 0.072 0.000 2.752 235 D HA 0.462 5.098 4.640 -0.005 0.000 0.313 235 D C -0.430 175.881 176.300 0.018 0.000 1.225 235 D CA -0.999 53.022 54.000 0.034 0.000 0.976 235 D CB 0.033 40.840 40.800 0.013 0.000 1.443 235 D HN -0.142 nan 8.370 nan 0.000 0.515 236 A N -0.313 122.499 122.820 -0.013 0.000 2.532 236 A HA 0.275 4.592 4.320 -0.005 0.000 0.273 236 A C -0.081 177.458 177.584 -0.075 0.000 1.342 236 A CA -0.457 51.551 52.037 -0.048 0.000 0.929 236 A CB -1.434 17.550 19.000 -0.026 0.000 1.051 236 A HN 0.464 nan 8.150 nan 0.000 0.521 237 N N 0.000 118.657 118.700 -0.072 0.000 1.763 237 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 237 N CA 0.000 53.007 53.050 -0.072 0.000 0.885 237 N CB 0.000 38.461 38.487 -0.044 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667