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 2a7a_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 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 D N 0.805 121.193 120.400 -0.020 0.000 2.363 2 D HA 0.479 5.119 4.640 -0.000 0.000 0.240 2 D C 0.034 176.334 176.300 -0.001 0.000 1.236 2 D CA 0.734 54.719 54.000 -0.025 0.000 0.927 2 D CB 0.564 41.320 40.800 -0.074 0.000 1.150 2 D HN 0.413 nan 8.370 nan 0.000 0.458 3 T N 1.203 115.763 114.554 0.010 0.000 2.771 3 T HA 0.474 4.823 4.350 -0.000 0.000 0.281 3 T C -0.094 174.620 174.700 0.022 0.000 0.982 3 T CA -0.590 61.533 62.100 0.039 0.000 0.978 3 T CB 0.731 69.627 68.868 0.047 0.000 0.930 3 T HN 0.098 nan 8.240 nan 0.000 0.447 4 I N 3.553 124.148 120.570 0.042 0.000 2.498 4 I HA 0.472 4.642 4.170 -0.000 0.000 0.290 4 I C -0.489 175.696 176.117 0.113 0.000 1.032 4 I CA -0.895 60.400 61.300 -0.009 0.000 1.073 4 I CB 1.960 39.742 38.000 -0.364 0.000 1.251 4 I HN 0.326 nan 8.210 nan 0.000 0.426 5 V N 5.086 125.059 119.914 0.099 0.000 2.495 5 V HA 0.882 5.002 4.120 -0.000 0.000 0.298 5 V C 0.003 176.178 176.094 0.135 0.000 1.031 5 V CA -0.427 61.955 62.300 0.136 0.000 0.871 5 V CB 1.781 33.668 31.823 0.108 0.000 0.988 5 V HN 0.920 nan 8.190 nan 0.000 0.432 6 A N 4.148 127.078 122.820 0.184 0.000 2.572 6 A HA 0.875 5.195 4.320 -0.000 0.000 0.295 6 A C -1.416 176.306 177.584 0.231 0.000 1.072 6 A CA -0.554 51.594 52.037 0.185 0.000 0.691 6 A CB 2.133 21.217 19.000 0.139 0.000 1.291 6 A HN 0.580 nan 8.150 nan 0.000 0.404 7 V N 2.332 122.416 119.914 0.284 0.000 2.370 7 V HA 0.400 4.520 4.120 -0.000 0.000 0.283 7 V C -0.034 176.162 176.094 0.171 0.000 1.023 7 V CA -0.303 62.145 62.300 0.247 0.000 0.857 7 V CB 1.175 33.191 31.823 0.321 0.000 0.985 7 V HN 0.975 nan 8.190 nan 0.000 0.443 8 E N 5.989 126.247 120.200 0.096 0.000 2.191 8 E HA 0.623 4.973 4.350 -0.000 0.000 0.278 8 E C -1.169 175.374 176.600 -0.096 0.000 0.972 8 E CA -0.803 55.613 56.400 0.027 0.000 0.804 8 E CB 1.817 31.548 29.700 0.051 0.000 1.110 8 E HN 0.539 nan 8.360 nan 0.000 0.394 9 L N 3.242 124.356 121.223 -0.182 0.000 2.287 9 L HA 0.281 4.621 4.340 -0.000 0.000 0.280 9 L C -0.405 176.418 176.870 -0.078 0.000 1.055 9 L CA -0.729 53.867 54.840 -0.407 0.000 0.863 9 L CB 0.642 42.250 42.059 -0.751 0.000 1.245 9 L HN 0.644 nan 8.230 nan 0.000 0.432 10 D N 1.750 122.097 120.400 -0.088 0.000 2.373 10 D HA 0.122 4.762 4.640 -0.000 0.000 0.227 10 D C 1.139 177.463 176.300 0.040 0.000 1.091 10 D CA -0.271 53.653 54.000 -0.126 0.000 0.840 10 D CB 1.688 42.170 40.800 -0.531 0.000 1.060 10 D HN 0.533 nan 8.370 nan 0.000 0.502 11 T N 1.011 115.672 114.554 0.179 0.000 3.065 11 T HA 0.047 4.397 4.350 -0.000 0.000 0.252 11 T C 0.497 175.283 174.700 0.144 0.000 1.099 11 T CA 0.130 62.336 62.100 0.176 0.000 1.063 11 T CB -0.124 68.850 68.868 0.175 0.000 0.948 11 T HN 0.343 nan 8.240 nan 0.000 0.506 12 Y N 3.162 123.491 120.300 0.049 0.000 2.338 12 Y HA 0.459 5.009 4.550 -0.000 0.000 0.333 12 Y C -2.879 173.066 175.900 0.075 0.000 0.968 12 Y CA -3.012 55.107 58.100 0.033 0.000 1.123 12 Y CB 2.194 40.657 38.460 0.006 0.000 1.165 12 Y HN -0.083 nan 8.280 nan 0.000 0.452 13 P HA 0.150 nan 4.420 nan 0.000 0.279 13 P C -1.419 175.879 177.300 -0.003 0.000 1.318 13 P CA -0.047 63.006 63.100 -0.079 0.000 0.819 13 P CB 0.277 31.855 31.700 -0.203 0.000 0.927 14 N N 1.808 120.609 118.700 0.169 0.000 2.645 14 N HA 0.104 4.843 4.740 -0.000 0.000 0.233 14 N C 1.448 176.981 175.510 0.039 0.000 1.058 14 N CA -0.279 52.867 53.050 0.160 0.000 0.942 14 N CB 0.433 39.021 38.487 0.169 0.000 1.210 14 N HN 0.343 nan 8.380 nan 0.000 0.512 15 T N -2.399 112.152 114.554 -0.004 0.000 3.035 15 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 15 T C 1.213 175.892 174.700 -0.035 0.000 1.109 15 T CA 0.638 62.706 62.100 -0.053 0.000 1.119 15 T CB -0.059 68.766 68.868 -0.071 0.000 0.900 15 T HN 0.395 nan 8.240 nan 0.000 0.503 16 D N 2.824 123.220 120.400 -0.007 0.000 2.224 16 D HA -0.072 4.568 4.640 -0.000 0.000 0.205 16 D C 1.639 177.928 176.300 -0.017 0.000 0.965 16 D CA 0.570 54.565 54.000 -0.009 0.000 0.852 16 D CB -0.536 40.267 40.800 0.006 0.000 0.947 16 D HN 0.755 nan 8.370 nan 0.000 0.494 17 I N -4.478 116.082 120.570 -0.015 0.000 3.816 17 I HA 0.605 4.775 4.170 -0.000 0.000 0.334 17 I C 1.098 177.186 176.117 -0.048 0.000 1.551 17 I CA -0.188 61.094 61.300 -0.029 0.000 1.153 17 I CB 0.474 38.462 38.000 -0.021 0.000 1.197 17 I HN 0.027 nan 8.210 nan 0.000 0.439 18 G N 0.551 109.314 108.800 -0.062 0.000 2.176 18 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.253 18 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.253 18 G C -0.156 174.659 174.900 -0.142 0.000 0.979 18 G CA 0.165 45.210 45.100 -0.092 0.000 0.641 18 G HN 0.519 nan 8.290 nan 0.000 0.530 19 D N 2.095 122.414 120.400 -0.136 0.000 2.423 19 D HA 0.373 5.013 4.640 -0.000 0.000 0.238 19 D C -1.212 174.857 176.300 -0.385 0.000 1.142 19 D CA -0.536 53.295 54.000 -0.283 0.000 0.884 19 D CB 0.925 41.671 40.800 -0.090 0.000 1.199 19 D HN 0.278 nan 8.370 nan 0.000 0.438 20 P HA 0.020 nan 4.420 nan 0.000 0.273 20 P C 0.042 176.928 177.300 -0.690 0.000 1.250 20 P CA -0.311 62.357 63.100 -0.719 0.000 0.793 20 P CB 0.436 31.469 31.700 -1.110 0.000 1.011 21 S N -0.623 114.710 115.700 -0.611 0.000 2.859 21 S HA 0.167 4.637 4.470 -0.000 0.000 0.245 21 S C -0.071 174.439 174.600 -0.150 0.000 1.008 21 S CA -0.287 57.739 58.200 -0.289 0.000 1.089 21 S CB -1.590 61.540 63.200 -0.118 0.000 0.798 21 S HN 0.476 nan 8.310 nan 0.000 0.477 22 Y N -4.004 116.308 120.300 0.020 0.000 2.638 22 Y HA 0.758 5.308 4.550 -0.000 0.000 0.335 22 Y C -3.477 172.545 175.900 0.205 0.000 1.155 22 Y CA -3.503 54.631 58.100 0.056 0.000 1.046 22 Y CB -0.248 38.243 38.460 0.053 0.000 1.303 22 Y HN -0.162 nan 8.280 nan 0.000 0.460 23 P HA 0.132 nan 4.420 nan 0.000 0.266 23 P C -0.839 176.831 177.300 0.616 0.000 1.195 23 P CA 0.841 64.137 63.100 0.326 0.000 0.768 23 P CB 0.213 31.941 31.700 0.045 0.000 0.838 24 H N 0.893 120.283 119.070 0.534 0.000 3.014 24 H HA 0.516 5.072 4.556 -0.000 0.000 0.337 24 H C -1.411 174.117 175.328 0.333 0.000 1.320 24 H CA -1.021 55.314 56.048 0.478 0.000 1.128 24 H CB 0.879 30.834 29.762 0.322 0.000 1.862 24 H HN 0.314 nan 8.280 nan 0.000 0.536 25 I N 0.817 121.535 120.570 0.248 0.000 2.460 25 I HA 0.664 4.834 4.170 -0.000 0.000 0.298 25 I C -0.368 175.837 176.117 0.147 0.000 0.989 25 I CA -0.358 60.948 61.300 0.009 0.000 1.173 25 I CB 1.486 39.392 38.000 -0.158 0.000 1.338 25 I HN 0.854 nan 8.210 nan 0.000 0.456 26 G N 6.988 115.851 108.800 0.106 0.000 2.659 26 G HA2 0.612 4.572 3.960 -0.000 0.000 0.296 26 G HA3 0.612 4.572 3.960 -0.000 0.000 0.296 26 G C -1.589 173.373 174.900 0.104 0.000 1.369 26 G CA -0.592 44.591 45.100 0.139 0.000 0.937 26 G HN 0.548 nan 8.290 nan 0.000 0.485 27 I N 1.303 121.918 120.570 0.075 0.000 2.339 27 I HA 0.295 4.465 4.170 -0.000 0.000 0.290 27 I C -1.088 175.043 176.117 0.023 0.000 0.994 27 I CA -0.689 60.663 61.300 0.087 0.000 1.191 27 I CB 1.988 40.058 38.000 0.117 0.000 1.343 27 I HN 0.193 nan 8.210 nan 0.000 0.458 28 D N 7.732 128.190 120.400 0.097 0.000 2.425 28 D HA 0.429 5.069 4.640 -0.000 0.000 0.240 28 D C -0.503 175.887 176.300 0.151 0.000 1.080 28 D CA -0.149 53.910 54.000 0.098 0.000 0.836 28 D CB 2.094 43.028 40.800 0.223 0.000 1.125 28 D HN 0.142 nan 8.370 nan 0.000 0.525 29 I N 2.617 123.234 120.570 0.079 0.000 2.405 29 I HA 0.161 4.331 4.170 -0.000 0.000 0.280 29 I C 0.800 176.985 176.117 0.113 0.000 1.027 29 I CA -0.475 60.905 61.300 0.134 0.000 1.161 29 I CB 0.775 38.873 38.000 0.162 0.000 1.300 29 I HN 0.444 nan 8.210 nan 0.000 0.463 30 K N 1.703 122.237 120.400 0.222 0.000 3.349 30 K HA -0.192 4.128 4.320 -0.000 0.000 0.310 30 K C 0.239 176.849 176.600 0.016 0.000 1.267 30 K CA 0.982 57.409 56.287 0.232 0.000 0.920 30 K CB -0.902 31.674 32.500 0.127 0.000 1.240 30 K HN 0.643 nan 8.250 nan 0.000 0.453 31 S N -0.780 114.714 115.700 -0.343 0.000 2.537 31 S HA 0.317 4.787 4.470 -0.000 0.000 0.271 31 S C 0.289 174.161 174.600 -1.213 0.000 1.148 31 S CA -0.346 57.339 58.200 -0.860 0.000 0.868 31 S CB 2.321 65.295 63.200 -0.376 0.000 1.115 31 S HN 0.042 nan 8.310 nan 0.000 0.461 32 V N 3.819 122.879 119.914 -1.425 0.000 2.759 32 V HA 0.139 4.259 4.120 -0.000 0.000 0.256 32 V C 1.024 176.971 176.094 -0.245 0.000 1.080 32 V CA 1.380 63.326 62.300 -0.591 0.000 1.101 32 V CB -0.537 31.117 31.823 -0.282 0.000 0.698 32 V HN 0.722 nan 8.190 nan 0.000 0.477 33 R N 1.460 121.800 120.500 -0.267 0.000 2.325 33 R HA 0.224 4.564 4.340 -0.000 0.000 0.323 33 R C 0.434 176.648 176.300 -0.143 0.000 1.177 33 R CA -0.079 55.928 56.100 -0.156 0.000 1.018 33 R CB 0.329 30.541 30.300 -0.147 0.000 1.070 33 R HN 0.334 nan 8.270 nan 0.000 0.495 34 S N 2.825 118.471 115.700 -0.089 0.000 2.558 34 S HA -0.017 4.453 4.470 -0.000 0.000 0.288 34 S C 1.205 175.712 174.600 -0.156 0.000 1.318 34 S CA -0.235 57.915 58.200 -0.084 0.000 1.056 34 S CB 0.738 63.938 63.200 -0.001 0.000 0.853 34 S HN 0.442 nan 8.310 nan 0.000 0.505 35 K N 1.307 121.540 120.400 -0.278 0.000 2.217 35 K HA 0.115 4.435 4.320 -0.000 0.000 0.202 35 K C 0.468 176.861 176.600 -0.345 0.000 1.051 35 K CA 0.985 56.992 56.287 -0.467 0.000 0.952 35 K CB -0.065 31.740 32.500 -1.158 0.000 0.736 35 K HN 0.453 nan 8.250 nan 0.000 0.453 36 K N 0.234 120.501 120.400 -0.221 0.000 2.543 36 K HA 0.193 4.513 4.320 -0.000 0.000 0.255 36 K C -1.317 175.294 176.600 0.019 0.000 0.934 36 K CA -0.335 55.924 56.287 -0.047 0.000 0.810 36 K CB 1.750 34.278 32.500 0.046 0.000 1.315 36 K HN 0.034 nan 8.250 nan 0.000 0.433 37 T N -0.237 114.350 114.554 0.056 0.000 2.901 37 T HA 0.933 5.283 4.350 -0.000 0.000 0.293 37 T C -1.041 173.754 174.700 0.158 0.000 1.084 37 T CA -0.849 61.323 62.100 0.120 0.000 1.008 37 T CB 1.814 70.731 68.868 0.083 0.000 1.170 37 T HN 0.613 nan 8.240 nan 0.000 0.509 38 A N 1.124 124.080 122.820 0.226 0.000 2.515 38 A HA 0.743 5.063 4.320 -0.000 0.000 0.298 38 A C -0.396 177.399 177.584 0.353 0.000 1.059 38 A CA -1.062 51.115 52.037 0.234 0.000 0.698 38 A CB 1.498 20.595 19.000 0.162 0.000 1.289 38 A HN 1.083 nan 8.150 nan 0.000 0.404 39 K N 0.644 121.211 120.400 0.278 0.000 2.489 39 K HA 0.150 4.470 4.320 -0.000 0.000 0.278 39 K C -1.118 175.664 176.600 0.304 0.000 1.000 39 K CA 0.349 56.735 56.287 0.165 0.000 1.012 39 K CB 0.364 32.629 32.500 -0.391 0.000 0.903 39 K HN 0.633 nan 8.250 nan 0.000 0.485 40 W N 4.581 125.974 121.300 0.156 0.000 2.619 40 W HA 0.316 4.976 4.660 -0.000 0.000 0.327 40 W C -1.317 175.281 176.519 0.131 0.000 1.027 40 W CA -1.171 56.261 57.345 0.144 0.000 1.233 40 W CB 0.630 30.187 29.460 0.161 0.000 1.370 40 W HN 0.588 nan 8.180 nan 0.000 0.453 41 N N 6.273 124.977 118.700 0.007 0.000 3.034 41 N HA 0.059 4.799 4.740 -0.000 0.000 0.265 41 N C 0.491 175.765 175.510 -0.394 0.000 1.166 41 N CA -0.333 52.623 53.050 -0.156 0.000 1.081 41 N CB 0.329 38.797 38.487 -0.031 0.000 1.378 41 N HN 0.267 nan 8.380 nan 0.000 0.520 42 M N 1.523 120.612 119.600 -0.852 0.000 2.248 42 M HA -0.009 4.471 4.480 -0.000 0.000 0.345 42 M C -0.546 175.437 176.300 -0.528 0.000 1.243 42 M CA 0.766 55.442 55.300 -1.040 0.000 1.090 42 M CB 0.343 32.144 32.600 -1.332 0.000 1.683 42 M HN 0.412 nan 8.290 nan 0.000 0.450 43 Q N 3.783 123.240 119.800 -0.572 0.000 2.368 43 Q HA 0.258 4.598 4.340 -0.000 0.000 0.263 43 Q C -0.648 175.181 176.000 -0.285 0.000 1.009 43 Q CA -0.631 54.829 55.803 -0.571 0.000 0.818 43 Q CB 1.053 29.200 28.738 -0.984 0.000 1.239 43 Q HN 0.584 nan 8.270 nan 0.000 0.464 44 N N 1.145 119.741 118.700 -0.174 0.000 2.447 44 N HA 0.030 4.770 4.740 -0.000 0.000 0.263 44 N C 0.855 176.341 175.510 -0.040 0.000 1.226 44 N CA 1.757 54.768 53.050 -0.064 0.000 0.906 44 N CB 0.719 39.167 38.487 -0.064 0.000 1.060 44 N HN 0.900 nan 8.380 nan 0.000 0.468 45 G N 2.182 110.999 108.800 0.029 0.000 2.179 45 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 45 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 45 G C 0.235 175.158 174.900 0.038 0.000 0.977 45 G CA 0.690 45.811 45.100 0.036 0.000 0.641 45 G HN 0.725 nan 8.290 nan 0.000 0.533 46 K N 0.145 120.565 120.400 0.034 0.000 2.118 46 K HA 0.668 4.988 4.320 -0.000 0.000 0.254 46 K C 0.254 176.967 176.600 0.188 0.000 0.961 46 K CA -0.717 55.604 56.287 0.056 0.000 0.876 46 K CB 1.650 34.088 32.500 -0.104 0.000 1.077 46 K HN 0.023 nan 8.250 nan 0.000 0.440 47 V N 2.868 122.855 119.914 0.122 0.000 2.432 47 V HA 0.385 4.505 4.120 -0.000 0.000 0.271 47 V C 0.610 176.624 176.094 -0.134 0.000 1.046 47 V CA -0.302 61.982 62.300 -0.027 0.000 0.945 47 V CB 0.869 32.675 31.823 -0.028 0.000 0.992 47 V HN 0.904 nan 8.190 nan 0.000 0.471 48 G N 3.220 111.553 108.800 -0.778 0.000 2.489 48 G HA2 0.686 4.646 3.960 -0.000 0.000 0.327 48 G HA3 0.686 4.646 3.960 -0.000 0.000 0.327 48 G C -0.681 173.519 174.900 -1.165 0.000 1.189 48 G CA -0.450 43.850 45.100 -1.333 0.000 0.962 48 G HN 0.578 nan 8.290 nan 0.000 0.486 49 T N -0.076 114.104 114.554 -0.625 0.000 2.886 49 T HA 0.673 5.023 4.350 -0.000 0.000 0.292 49 T C -0.250 174.221 174.700 -0.382 0.000 1.012 49 T CA -0.150 61.696 62.100 -0.423 0.000 0.982 49 T CB 1.719 70.387 68.868 -0.333 0.000 1.018 49 T HN 0.935 nan 8.240 nan 0.000 0.451 50 A N 2.887 125.338 122.820 -0.614 0.000 2.350 50 A HA 0.780 5.100 4.320 -0.000 0.000 0.324 50 A C -0.929 176.259 177.584 -0.660 0.000 1.118 50 A CA -0.718 50.927 52.037 -0.653 0.000 0.783 50 A CB 0.848 19.217 19.000 -1.052 0.000 1.236 50 A HN 0.887 nan 8.150 nan 0.000 0.457 51 H N 1.099 120.065 119.070 -0.173 0.000 2.600 51 H HA 0.592 5.148 4.556 -0.000 0.000 0.357 51 H C -1.441 173.863 175.328 -0.039 0.000 1.106 51 H CA -0.276 55.720 56.048 -0.087 0.000 1.193 51 H CB 1.778 31.500 29.762 -0.067 0.000 1.594 51 H HN 0.512 nan 8.280 nan 0.000 0.526 52 I N 4.107 124.747 120.570 0.117 0.000 2.582 52 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 52 I C -0.140 176.019 176.117 0.071 0.000 1.066 52 I CA -0.531 60.856 61.300 0.145 0.000 1.053 52 I CB 2.142 40.284 38.000 0.238 0.000 1.241 52 I HN 0.432 nan 8.210 nan 0.000 0.421 53 I N 2.857 123.403 120.570 -0.040 0.000 2.802 53 I HA 0.733 4.903 4.170 -0.000 0.000 0.298 53 I C -1.741 174.193 176.117 -0.304 0.000 1.176 53 I CA -0.987 60.168 61.300 -0.242 0.000 1.025 53 I CB 2.455 40.367 38.000 -0.148 0.000 1.243 53 I HN 0.622 nan 8.210 nan 0.000 0.424 54 Y N 4.040 123.922 120.300 -0.697 0.000 2.565 54 Y HA 0.578 5.128 4.550 -0.000 0.000 0.330 54 Y C -1.937 173.764 175.900 -0.331 0.000 1.150 54 Y CA -0.604 57.204 58.100 -0.486 0.000 1.055 54 Y CB 1.959 40.081 38.460 -0.563 0.000 1.337 54 Y HN 0.984 nan 8.280 nan 0.000 0.457 55 N N -0.084 118.016 118.700 -1.001 0.000 2.494 55 N HA 0.354 5.094 4.740 -0.000 0.000 0.270 55 N C -0.661 174.346 175.510 -0.838 0.000 1.285 55 N CA -0.280 52.386 53.050 -0.639 0.000 0.812 55 N CB 1.770 40.059 38.487 -0.330 0.000 1.557 55 N HN 0.445 nan 8.380 nan 0.000 0.487 56 S N -0.620 114.896 115.700 -0.307 0.000 2.561 56 S HA -0.009 4.461 4.470 -0.000 0.000 0.225 56 S C 1.149 175.685 174.600 -0.108 0.000 0.977 56 S CA 0.436 58.575 58.200 -0.101 0.000 0.926 56 S CB -0.397 62.860 63.200 0.094 0.000 0.769 56 S HN 0.367 nan 8.310 nan 0.000 0.533 57 V N 2.281 122.102 119.914 -0.156 0.000 2.331 57 V HA -0.048 4.072 4.120 -0.000 0.000 0.242 57 V C 2.195 178.213 176.094 -0.128 0.000 1.034 57 V CA 1.809 64.043 62.300 -0.109 0.000 1.027 57 V CB -0.548 31.216 31.823 -0.099 0.000 0.667 57 V HN 0.410 nan 8.190 nan 0.000 0.457 58 D N -0.255 120.030 120.400 -0.191 0.000 2.234 58 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 58 D C 0.876 177.073 176.300 -0.172 0.000 0.962 58 D CA 0.289 54.188 54.000 -0.168 0.000 0.855 58 D CB -0.170 40.522 40.800 -0.181 0.000 0.951 58 D HN 0.410 nan 8.370 nan 0.000 0.500 59 K N 0.151 120.382 120.400 -0.281 0.000 3.257 59 K HA -0.237 4.083 4.320 -0.000 0.000 0.270 59 K C 0.113 176.712 176.600 -0.002 0.000 0.984 59 K CA 0.300 56.510 56.287 -0.129 0.000 0.739 59 K CB -1.203 31.311 32.500 0.022 0.000 1.351 59 K HN 0.129 nan 8.250 nan 0.000 0.463 60 R N 1.361 121.810 120.500 -0.085 0.000 2.514 60 R HA 0.346 4.686 4.340 -0.000 0.000 0.296 60 R C -1.491 174.926 176.300 0.195 0.000 1.012 60 R CA -0.951 55.180 56.100 0.051 0.000 0.897 60 R CB 0.959 31.243 30.300 -0.026 0.000 1.184 60 R HN 0.129 nan 8.270 nan 0.000 0.440 61 L N 3.201 124.620 121.223 0.327 0.000 2.264 61 L HA 0.504 4.844 4.340 -0.000 0.000 0.289 61 L C -1.193 175.814 176.870 0.230 0.000 1.044 61 L CA 0.440 55.498 54.840 0.362 0.000 0.807 61 L CB 1.615 43.892 42.059 0.365 0.000 1.192 61 L HN 0.575 nan 8.230 nan 0.000 0.425 62 S N 3.359 119.154 115.700 0.158 0.000 2.568 62 S HA 0.978 5.448 4.470 -0.000 0.000 0.293 62 S C -0.903 173.764 174.600 0.111 0.000 1.089 62 S CA -0.364 57.905 58.200 0.115 0.000 0.945 62 S CB 1.872 65.106 63.200 0.057 0.000 1.077 62 S HN 0.949 nan 8.310 nan 0.000 0.485 63 A N 1.480 124.359 122.820 0.097 0.000 2.539 63 A HA 0.869 5.189 4.320 -0.000 0.000 0.296 63 A C -1.522 176.090 177.584 0.046 0.000 1.073 63 A CA -0.632 51.453 52.037 0.081 0.000 0.700 63 A CB 1.357 20.409 19.000 0.087 0.000 1.296 63 A HN 0.614 nan 8.150 nan 0.000 0.405 64 V N 0.920 120.859 119.914 0.041 0.000 2.709 64 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 64 V C -0.779 175.306 176.094 -0.015 0.000 1.062 64 V CA -0.624 61.696 62.300 0.033 0.000 0.901 64 V CB 1.660 33.523 31.823 0.067 0.000 1.003 64 V HN 1.075 nan 8.190 nan 0.000 0.425 65 V N 4.278 124.157 119.914 -0.058 0.000 2.656 65 V HA 0.968 5.088 4.120 -0.000 0.000 0.307 65 V C -0.359 175.727 176.094 -0.013 0.000 1.051 65 V CA 0.244 62.464 62.300 -0.133 0.000 0.893 65 V CB 2.290 33.881 31.823 -0.388 0.000 0.999 65 V HN 1.200 nan 8.190 nan 0.000 0.426 66 S N 5.204 120.868 115.700 -0.060 0.000 2.607 66 S HA 0.801 5.270 4.470 -0.000 0.000 0.273 66 S C -1.634 172.848 174.600 -0.197 0.000 1.148 66 S CA -0.686 57.517 58.200 0.005 0.000 0.833 66 S CB 1.809 65.042 63.200 0.055 0.000 1.130 66 S HN 0.665 nan 8.310 nan 0.000 0.470 67 Y N -0.033 120.335 120.300 0.113 0.000 2.562 67 Y HA 0.633 5.183 4.550 -0.000 0.000 0.343 67 Y C -2.579 173.341 175.900 0.033 0.000 1.025 67 Y CA -2.239 55.891 58.100 0.050 0.000 1.082 67 Y CB 1.371 39.869 38.460 0.063 0.000 1.264 67 Y HN 0.478 nan 8.280 nan 0.000 0.478 68 P HA 0.034 nan 4.420 nan 0.000 0.265 68 P C -0.330 177.033 177.300 0.104 0.000 1.193 68 P CA 0.747 63.913 63.100 0.110 0.000 0.765 68 P CB 0.326 32.074 31.700 0.080 0.000 0.823 69 N N -1.371 117.374 118.700 0.075 0.000 2.909 69 N HA -0.181 4.559 4.740 -0.000 0.000 0.242 69 N C -0.164 175.383 175.510 0.062 0.000 0.975 69 N CA 1.596 54.679 53.050 0.055 0.000 0.921 69 N CB -1.638 36.871 38.487 0.037 0.000 1.112 69 N HN 0.573 nan 8.380 nan 0.000 0.581 70 A N -0.122 122.756 122.820 0.097 0.000 2.413 70 A HA 0.572 4.891 4.320 -0.000 0.000 0.307 70 A C -0.475 177.175 177.584 0.111 0.000 1.087 70 A CA -0.616 51.484 52.037 0.105 0.000 0.750 70 A CB 1.377 20.471 19.000 0.157 0.000 1.296 70 A HN 0.042 nan 8.150 nan 0.000 0.423 71 D N 1.827 122.284 120.400 0.095 0.000 2.443 71 D HA 0.295 4.934 4.640 -0.000 0.000 0.239 71 D C 0.877 177.256 176.300 0.132 0.000 1.136 71 D CA 0.721 54.777 54.000 0.092 0.000 0.879 71 D CB 1.001 41.843 40.800 0.070 0.000 1.195 71 D HN 0.597 nan 8.370 nan 0.000 0.443 72 S N 0.141 115.909 115.700 0.113 0.000 2.655 72 S HA 0.676 5.146 4.470 -0.000 0.000 0.265 72 S C -0.203 174.479 174.600 0.136 0.000 1.240 72 S CA -0.954 57.324 58.200 0.130 0.000 0.986 72 S CB 1.584 64.837 63.200 0.088 0.000 0.985 72 S HN 0.555 nan 8.310 nan 0.000 0.562 73 A N 0.117 123.021 122.820 0.140 0.000 2.365 73 A HA 0.801 5.121 4.320 -0.000 0.000 0.318 73 A C -0.233 177.393 177.584 0.070 0.000 1.091 73 A CA -0.695 51.419 52.037 0.129 0.000 0.763 73 A CB 1.751 20.875 19.000 0.206 0.000 1.248 73 A HN 0.921 nan 8.150 nan 0.000 0.442 74 T N 0.200 114.796 114.554 0.070 0.000 2.916 74 T HA 0.629 4.979 4.350 -0.000 0.000 0.305 74 T C -1.760 172.982 174.700 0.071 0.000 1.119 74 T CA -0.341 61.792 62.100 0.056 0.000 1.008 74 T CB 1.411 70.308 68.868 0.049 0.000 1.129 74 T HN 1.625 nan 8.240 nan 0.000 0.480 75 V N 2.753 122.712 119.914 0.075 0.000 2.971 75 V HA 0.877 4.997 4.120 -0.000 0.000 0.309 75 V C -1.147 175.016 176.094 0.115 0.000 1.130 75 V CA -0.245 62.115 62.300 0.099 0.000 0.964 75 V CB 2.536 34.422 31.823 0.105 0.000 1.029 75 V HN 1.036 nan 8.190 nan 0.000 0.427 76 S N 4.229 120.012 115.700 0.138 0.000 2.564 76 S HA 0.794 5.264 4.470 -0.000 0.000 0.274 76 S C -2.028 172.727 174.600 0.258 0.000 1.124 76 S CA -0.435 57.864 58.200 0.164 0.000 0.869 76 S CB 1.875 65.141 63.200 0.109 0.000 1.105 76 S HN 0.860 nan 8.310 nan 0.000 0.472 77 Y N 1.300 121.658 120.300 0.097 0.000 2.441 77 Y HA 0.370 4.920 4.550 -0.000 0.000 0.334 77 Y C -1.657 174.309 175.900 0.109 0.000 1.061 77 Y CA -1.142 57.015 58.100 0.095 0.000 1.032 77 Y CB 1.154 39.675 38.460 0.102 0.000 1.266 77 Y HN 0.541 nan 8.280 nan 0.000 0.441 78 D N 4.640 124.769 120.400 -0.451 0.000 2.339 78 D HA 0.392 5.032 4.640 -0.000 0.000 0.256 78 D C -0.979 174.986 176.300 -0.558 0.000 1.214 78 D CA 0.694 54.478 54.000 -0.360 0.000 0.877 78 D CB 1.493 42.135 40.800 -0.263 0.000 1.111 78 D HN 0.365 nan 8.370 nan 0.000 0.478 79 V N 2.677 122.497 119.914 -0.156 0.000 2.817 79 V HA 0.162 4.282 4.120 -0.000 0.000 0.303 79 V C -1.610 174.577 176.094 0.156 0.000 1.151 79 V CA -0.897 61.388 62.300 -0.025 0.000 0.929 79 V CB 2.500 34.393 31.823 0.116 0.000 1.030 79 V HN 0.324 nan 8.190 nan 0.000 0.427 80 D N 5.348 125.819 120.400 0.120 0.000 2.393 80 D HA 0.281 4.920 4.640 -0.000 0.000 0.232 80 D C 1.155 177.545 176.300 0.150 0.000 1.192 80 D CA -0.019 54.089 54.000 0.181 0.000 0.882 80 D CB 1.270 42.135 40.800 0.108 0.000 1.038 80 D HN 0.608 nan 8.370 nan 0.000 0.499 81 L N 2.579 123.893 121.223 0.152 0.000 2.265 81 L HA -0.114 4.226 4.340 -0.000 0.000 0.215 81 L C 1.397 178.300 176.870 0.055 0.000 1.117 81 L CA 0.621 55.461 54.840 0.000 0.000 0.782 81 L CB -0.019 41.874 42.059 -0.277 0.000 0.914 81 L HN 0.309 nan 8.230 nan 0.000 0.441 82 D N -0.087 120.374 120.400 0.102 0.000 2.310 82 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 82 D C 1.544 177.830 176.300 -0.024 0.000 0.965 82 D CA 0.758 54.782 54.000 0.039 0.000 0.879 82 D CB -0.037 40.792 40.800 0.048 0.000 0.921 82 D HN 0.271 nan 8.370 nan 0.000 0.510 83 N N -0.670 118.039 118.700 0.014 0.000 2.299 83 N HA 0.012 4.752 4.740 -0.000 0.000 0.187 83 N C 1.414 176.935 175.510 0.018 0.000 1.099 83 N CA 0.096 53.147 53.050 0.002 0.000 0.867 83 N CB 1.058 39.556 38.487 0.018 0.000 0.974 83 N HN 0.071 nan 8.380 nan 0.000 0.477 84 V N -0.067 119.867 119.914 0.033 0.000 2.743 84 V HA 0.250 4.370 4.120 -0.000 0.000 0.237 84 V C 0.883 177.002 176.094 0.041 0.000 1.113 84 V CA 0.413 62.741 62.300 0.047 0.000 1.141 84 V CB 0.371 32.236 31.823 0.070 0.000 0.873 84 V HN 0.005 nan 8.190 nan 0.000 0.486 85 L N 1.882 123.127 121.223 0.037 0.000 2.375 85 L HA 0.419 4.759 4.340 -0.000 0.000 0.268 85 L C -2.058 174.836 176.870 0.041 0.000 1.058 85 L CA -1.705 53.161 54.840 0.044 0.000 0.803 85 L CB 0.875 42.962 42.059 0.047 0.000 1.212 85 L HN 0.140 nan 8.230 nan 0.000 0.451 86 P HA 0.001 nan 4.420 nan 0.000 0.275 86 P C 0.020 177.394 177.300 0.124 0.000 1.266 86 P CA -0.361 62.789 63.100 0.083 0.000 0.793 86 P CB 0.638 32.406 31.700 0.113 0.000 1.074 87 E N -0.276 120.025 120.200 0.168 0.000 2.150 87 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 87 E C -0.457 176.238 176.600 0.158 0.000 0.985 87 E CA 0.663 57.200 56.400 0.227 0.000 0.814 87 E CB 0.008 29.922 29.700 0.358 0.000 0.752 87 E HN 0.382 nan 8.360 nan 0.000 0.466 88 W N 0.635 122.063 121.300 0.212 0.000 2.573 88 W HA 0.431 5.091 4.660 -0.000 0.000 0.326 88 W C -0.535 176.037 176.519 0.089 0.000 1.049 88 W CA -0.792 56.643 57.345 0.151 0.000 1.220 88 W CB 1.806 31.297 29.460 0.053 0.000 1.373 88 W HN -0.120 nan 8.180 nan 0.000 0.507 89 V N 0.055 120.161 119.914 0.320 0.000 3.181 89 V HA 0.692 4.812 4.120 -0.000 0.000 0.308 89 V C -0.661 175.502 176.094 0.115 0.000 1.214 89 V CA -1.821 60.574 62.300 0.158 0.000 1.053 89 V CB 2.082 33.951 31.823 0.076 0.000 1.069 89 V HN 0.590 nan 8.190 nan 0.000 0.441 90 R N 0.201 120.710 120.500 0.014 0.000 2.787 90 R HA 0.877 5.217 4.340 -0.000 0.000 0.271 90 R C -1.037 175.134 176.300 -0.215 0.000 0.993 90 R CA -0.593 55.477 56.100 -0.050 0.000 0.993 90 R CB 2.240 32.508 30.300 -0.052 0.000 1.155 90 R HN 0.998 nan 8.270 nan 0.000 0.486 91 V N -1.479 118.285 119.914 -0.251 0.000 2.715 91 V HA 1.005 5.124 4.120 -0.000 0.000 0.310 91 V C -0.086 175.799 176.094 -0.348 0.000 1.054 91 V CA -0.450 61.577 62.300 -0.455 0.000 0.928 91 V CB 1.697 33.244 31.823 -0.461 0.000 1.007 91 V HN 0.922 nan 8.190 nan 0.000 0.437 92 G N 2.093 110.361 108.800 -0.886 0.000 2.606 92 G HA2 0.645 4.605 3.960 -0.000 0.000 0.300 92 G HA3 0.645 4.605 3.960 -0.000 0.000 0.300 92 G C -1.954 172.426 174.900 -0.868 0.000 1.360 92 G CA -1.006 43.660 45.100 -0.722 0.000 0.783 92 G HN 0.882 nan 8.290 nan 0.000 0.484 93 L N 0.462 121.321 121.223 -0.607 0.000 2.362 93 L HA 0.774 5.114 4.340 -0.000 0.000 0.271 93 L C -0.005 176.814 176.870 -0.085 0.000 1.002 93 L CA -0.851 53.698 54.840 -0.485 0.000 0.818 93 L CB 2.181 43.702 42.059 -0.896 0.000 1.298 93 L HN 0.554 nan 8.230 nan 0.000 0.420 94 S N 1.235 116.889 115.700 -0.077 0.000 2.570 94 S HA 0.957 5.427 4.470 -0.000 0.000 0.286 94 S C -1.161 173.339 174.600 -0.168 0.000 1.099 94 S CA -0.215 57.900 58.200 -0.143 0.000 0.913 94 S CB 2.027 65.042 63.200 -0.308 0.000 1.085 94 S HN 0.785 nan 8.310 nan 0.000 0.480 95 A N 1.609 124.342 122.820 -0.144 0.000 2.610 95 A HA 0.905 5.225 4.320 -0.000 0.000 0.291 95 A C -0.847 176.688 177.584 -0.080 0.000 1.086 95 A CA -0.402 51.575 52.037 -0.101 0.000 0.677 95 A CB 1.279 20.229 19.000 -0.083 0.000 1.278 95 A HN 1.599 nan 8.150 nan 0.000 0.414 96 S N -0.737 114.936 115.700 -0.046 0.000 2.596 96 S HA 0.897 5.367 4.470 -0.000 0.000 0.270 96 S C -0.444 174.152 174.600 -0.007 0.000 1.155 96 S CA 0.104 58.283 58.200 -0.036 0.000 0.827 96 S CB 1.394 64.568 63.200 -0.044 0.000 1.130 96 S HN 2.150 nan 8.310 nan 0.000 0.467 97 T N -1.837 112.711 114.554 -0.010 0.000 2.907 97 T HA 0.930 5.280 4.350 -0.000 0.000 0.290 97 T C 0.418 175.107 174.700 -0.018 0.000 1.066 97 T CA -0.210 61.893 62.100 0.004 0.000 1.012 97 T CB 1.295 70.171 68.868 0.012 0.000 1.184 97 T HN 1.310 nan 8.240 nan 0.000 0.522 98 G N -0.280 108.507 108.800 -0.023 0.000 3.382 98 G HA2 0.426 4.386 3.960 -0.000 0.000 0.183 98 G HA3 0.426 4.386 3.960 -0.000 0.000 0.183 98 G C 0.450 175.304 174.900 -0.076 0.000 1.246 98 G CA -0.649 44.420 45.100 -0.051 0.000 0.828 98 G HN 0.659 nan 8.290 nan 0.000 0.728 99 L N -0.143 121.009 121.223 -0.118 0.000 2.240 99 L HA 0.227 4.567 4.340 -0.000 0.000 0.211 99 L C 0.485 177.145 176.870 -0.350 0.000 1.106 99 L CA 0.851 55.553 54.840 -0.229 0.000 0.793 99 L CB -0.330 41.561 42.059 -0.280 0.000 0.927 99 L HN 0.248 nan 8.230 nan 0.000 0.446 100 Y N 0.764 120.994 120.300 -0.118 0.000 2.403 100 Y HA 0.340 4.890 4.550 -0.000 0.000 0.323 100 Y C 0.525 176.413 175.900 -0.020 0.000 1.226 100 Y CA -0.616 57.457 58.100 -0.046 0.000 1.235 100 Y CB 0.967 39.410 38.460 -0.028 0.000 1.248 100 Y HN -0.043 nan 8.280 nan 0.000 0.489 101 K N 0.545 121.057 120.400 0.187 0.000 2.522 101 K HA 0.740 5.060 4.320 -0.000 0.000 0.275 101 K C -1.778 174.894 176.600 0.120 0.000 1.006 101 K CA -0.980 55.372 56.287 0.108 0.000 0.890 101 K CB 3.253 35.785 32.500 0.053 0.000 1.475 101 K HN 0.809 nan 8.250 nan 0.000 0.441 102 E N -0.254 120.002 120.200 0.092 0.000 2.396 102 E HA 0.146 4.496 4.350 -0.000 0.000 0.280 102 E C -1.218 175.430 176.600 0.081 0.000 1.065 102 E CA -0.974 55.485 56.400 0.097 0.000 0.831 102 E CB 1.226 30.998 29.700 0.120 0.000 1.272 102 E HN 0.729 nan 8.360 nan 0.000 0.443 103 T N 0.215 114.820 114.554 0.085 0.000 2.898 103 T HA 0.301 4.651 4.350 -0.000 0.000 0.301 103 T C 0.024 174.785 174.700 0.101 0.000 1.049 103 T CA -0.610 61.537 62.100 0.079 0.000 1.095 103 T CB 0.302 69.219 68.868 0.082 0.000 0.976 103 T HN 0.456 nan 8.240 nan 0.000 0.539 104 N N 2.212 120.955 118.700 0.073 0.000 2.813 104 N HA 0.206 4.946 4.740 -0.000 0.000 0.282 104 N C -0.968 174.577 175.510 0.058 0.000 1.748 104 N CA -0.362 52.733 53.050 0.076 0.000 0.860 104 N CB 1.383 39.883 38.487 0.021 0.000 1.204 104 N HN 0.642 nan 8.380 nan 0.000 0.490 105 T N 1.566 116.191 114.554 0.118 0.000 2.771 105 T HA 0.405 4.755 4.350 -0.000 0.000 0.291 105 T C 0.555 175.343 174.700 0.145 0.000 0.954 105 T CA -0.257 61.898 62.100 0.092 0.000 1.045 105 T CB 1.314 70.247 68.868 0.108 0.000 0.917 105 T HN 0.086 nan 8.240 nan 0.000 0.484 106 I N 4.546 125.147 120.570 0.051 0.000 2.339 106 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 106 I C 0.924 177.175 176.117 0.222 0.000 0.994 106 I CA -0.518 60.859 61.300 0.127 0.000 1.191 106 I CB 1.335 39.289 38.000 -0.077 0.000 1.343 106 I HN 0.655 nan 8.210 nan 0.000 0.458 107 L N 4.118 125.543 121.223 0.337 0.000 2.463 107 L HA 0.132 4.472 4.340 -0.000 0.000 0.219 107 L C 0.612 177.781 176.870 0.499 0.000 1.088 107 L CA 0.426 55.488 54.840 0.369 0.000 0.849 107 L CB 0.010 42.206 42.059 0.228 0.000 1.012 107 L HN 0.753 nan 8.230 nan 0.000 0.468 108 S N -2.153 113.873 115.700 0.543 0.000 2.565 108 S HA 0.532 5.002 4.470 -0.000 0.000 0.269 108 S C -2.089 172.951 174.600 0.734 0.000 1.153 108 S CA -0.710 57.815 58.200 0.541 0.000 0.835 108 S CB 2.448 65.840 63.200 0.319 0.000 1.122 108 S HN 0.160 nan 8.310 nan 0.000 0.462 109 W N 2.313 123.921 121.300 0.513 0.000 3.615 109 W HA 0.673 5.333 4.660 -0.000 0.000 0.319 109 W C -1.384 175.420 176.519 0.476 0.000 1.172 109 W CA -0.242 57.435 57.345 0.554 0.000 1.240 109 W CB 1.446 31.317 29.460 0.685 0.000 1.313 109 W HN 1.317 nan 8.180 nan 0.000 0.487 110 S N 4.627 120.505 115.700 0.297 0.000 2.599 110 S HA 0.903 5.373 4.470 -0.000 0.000 0.287 110 S C -1.657 172.715 174.600 -0.380 0.000 1.105 110 S CA -0.647 57.437 58.200 -0.194 0.000 0.899 110 S CB 2.760 65.942 63.200 -0.030 0.000 1.100 110 S HN 0.742 nan 8.310 nan 0.000 0.482 111 F N 0.492 119.814 119.950 -1.047 0.000 2.615 111 F HA 0.663 5.190 4.527 -0.000 0.000 0.312 111 F C -1.379 174.084 175.800 -0.562 0.000 1.119 111 F CA 0.038 57.514 58.000 -0.874 0.000 0.979 111 F CB 2.032 40.154 39.000 -1.464 0.000 1.266 111 F HN 0.775 nan 8.300 nan 0.000 0.444 112 T N 3.533 117.504 114.554 -0.973 0.000 2.916 112 T HA 0.623 4.973 4.350 -0.000 0.000 0.298 112 T C -1.222 172.999 174.700 -0.798 0.000 1.031 112 T CA -0.804 60.937 62.100 -0.599 0.000 0.993 112 T CB 1.603 70.316 68.868 -0.258 0.000 1.045 112 T HN 0.673 nan 8.240 nan 0.000 0.454 113 S N 2.577 118.035 115.700 -0.404 0.000 2.542 113 S HA 0.839 5.309 4.470 -0.000 0.000 0.293 113 S C -1.206 173.381 174.600 -0.022 0.000 1.089 113 S CA -1.073 57.052 58.200 -0.124 0.000 0.961 113 S CB 2.056 65.340 63.200 0.140 0.000 1.062 113 S HN 0.589 nan 8.310 nan 0.000 0.483 114 K N 1.281 121.679 120.400 -0.002 0.000 2.501 114 K HA 0.546 4.866 4.320 -0.000 0.000 0.252 114 K C -1.672 174.917 176.600 -0.019 0.000 0.934 114 K CA -0.497 55.780 56.287 -0.017 0.000 0.797 114 K CB 2.052 34.525 32.500 -0.046 0.000 1.270 114 K HN 0.599 nan 8.250 nan 0.000 0.431 115 L N 3.339 124.537 121.223 -0.041 0.000 2.349 115 L HA 0.473 4.813 4.340 -0.000 0.000 0.278 115 L C -0.681 176.141 176.870 -0.081 0.000 0.996 115 L CA -0.828 53.960 54.840 -0.087 0.000 0.825 115 L CB 1.553 43.516 42.059 -0.161 0.000 1.243 115 L HN 0.382 nan 8.230 nan 0.000 0.412 116 K N 2.455 122.807 120.400 -0.081 0.000 2.307 116 K HA 0.449 4.769 4.320 -0.000 0.000 0.263 116 K C -0.122 176.429 176.600 -0.082 0.000 0.973 116 K CA -0.434 55.813 56.287 -0.068 0.000 0.846 116 K CB 2.290 34.755 32.500 -0.057 0.000 1.100 116 K HN 0.666 nan 8.250 nan 0.000 0.438 117 S N 1.071 116.726 115.700 -0.074 0.000 2.671 117 S HA 0.106 4.576 4.470 -0.000 0.000 0.272 117 S C 0.925 175.490 174.600 -0.058 0.000 1.174 117 S CA -0.547 57.605 58.200 -0.081 0.000 1.004 117 S CB 0.622 63.779 63.200 -0.072 0.000 1.077 117 S HN 0.736 nan 8.310 nan 0.000 0.553 118 N N 0.148 118.817 118.700 -0.052 0.000 2.398 118 N HA 0.002 4.742 4.740 -0.000 0.000 0.188 118 N C 0.288 175.780 175.510 -0.029 0.000 1.122 118 N CA 0.285 53.312 53.050 -0.039 0.000 0.866 118 N CB -0.747 37.720 38.487 -0.034 0.000 0.970 118 N HN 0.634 nan 8.380 nan 0.000 0.462 119 S N -0.057 115.631 115.700 -0.021 0.000 2.549 119 S HA 0.106 4.576 4.470 -0.000 0.000 0.279 119 S C 1.555 176.146 174.600 -0.015 0.000 1.321 119 S CA -0.071 58.127 58.200 -0.003 0.000 1.054 119 S CB 1.063 64.278 63.200 0.025 0.000 0.899 119 S HN 0.377 nan 8.310 nan 0.000 0.497 120 T N 0.055 114.583 114.554 -0.043 0.000 2.720 120 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 120 T C 0.638 175.247 174.700 -0.152 0.000 1.037 120 T CA 1.403 63.435 62.100 -0.112 0.000 1.144 120 T CB -1.259 67.512 68.868 -0.162 0.000 0.864 120 T HN 0.845 nan 8.240 nan 0.000 0.444 121 H N 2.789 121.849 119.070 -0.017 0.000 3.513 121 H HA 0.156 4.711 4.556 -0.000 0.000 0.253 121 H C 1.750 177.066 175.328 -0.020 0.000 1.514 121 H CA 0.192 56.230 56.048 -0.015 0.000 1.565 121 H CB 0.124 29.880 29.762 -0.009 0.000 1.776 121 H HN 0.586 nan 8.280 nan 0.000 0.562 122 E N 1.357 121.584 120.200 0.045 0.000 2.299 122 E HA -0.040 4.310 4.350 -0.000 0.000 0.193 122 E C -0.166 176.435 176.600 0.002 0.000 0.998 122 E CA 0.442 56.846 56.400 0.008 0.000 0.851 122 E CB 0.440 30.126 29.700 -0.024 0.000 0.795 122 E HN 0.289 nan 8.360 nan 0.000 0.492 123 T N 1.909 116.472 114.554 0.016 0.000 2.797 123 T HA 0.416 4.766 4.350 -0.000 0.000 0.279 123 T C -0.644 174.064 174.700 0.012 0.000 0.991 123 T CA -0.731 61.369 62.100 0.000 0.000 0.979 123 T CB 1.175 70.038 68.868 -0.007 0.000 0.943 123 T HN -0.023 nan 8.240 nan 0.000 0.444 124 N N 1.706 120.408 118.700 0.004 0.000 2.400 124 N HA 0.735 5.475 4.740 -0.000 0.000 0.288 124 N C -0.910 174.620 175.510 0.033 0.000 1.024 124 N CA -0.430 52.638 53.050 0.030 0.000 0.894 124 N CB 1.618 40.127 38.487 0.036 0.000 1.173 124 N HN 0.859 nan 8.380 nan 0.000 0.487 125 A N 1.336 124.192 122.820 0.059 0.000 2.539 125 A HA 0.763 5.083 4.320 -0.000 0.000 0.296 125 A C -1.739 175.910 177.584 0.108 0.000 1.073 125 A CA -0.540 51.531 52.037 0.057 0.000 0.700 125 A CB 1.192 20.205 19.000 0.022 0.000 1.296 125 A HN 0.539 nan 8.150 nan 0.000 0.405 126 L N 1.309 122.609 121.223 0.128 0.000 2.410 126 L HA 0.834 5.174 4.340 -0.000 0.000 0.270 126 L C -1.094 175.859 176.870 0.137 0.000 0.983 126 L CA -0.113 54.838 54.840 0.186 0.000 0.822 126 L CB 2.004 44.243 42.059 0.299 0.000 1.285 126 L HN 0.954 nan 8.230 nan 0.000 0.409 127 H N 3.957 123.018 119.070 -0.015 0.000 2.865 127 H HA 0.732 5.288 4.556 -0.000 0.000 0.362 127 H C -1.778 173.458 175.328 -0.154 0.000 1.114 127 H CA -0.685 55.265 56.048 -0.164 0.000 1.208 127 H CB 1.430 31.099 29.762 -0.156 0.000 1.727 127 H HN 0.514 nan 8.280 nan 0.000 0.534 128 F N 2.876 122.231 119.950 -0.993 0.000 2.599 128 F HA 0.633 5.160 4.527 -0.000 0.000 0.311 128 F C -1.517 173.606 175.800 -1.129 0.000 1.076 128 F CA -1.380 55.971 58.000 -1.082 0.000 0.937 128 F CB 1.813 40.098 39.000 -1.192 0.000 1.282 128 F HN 0.608 nan 8.300 nan 0.000 0.460 129 M N 3.541 122.759 119.600 -0.637 0.000 2.271 129 M HA 0.590 5.070 4.480 -0.000 0.000 0.285 129 M C -2.567 173.486 176.300 -0.411 0.000 1.059 129 M CA -0.269 54.808 55.300 -0.371 0.000 0.940 129 M CB 1.747 34.235 32.600 -0.187 0.000 1.636 129 M HN 0.706 nan 8.290 nan 0.000 0.460 130 F N 3.912 123.855 119.950 -0.013 0.000 2.426 130 F HA 0.461 4.988 4.527 -0.000 0.000 0.348 130 F C 0.870 176.551 175.800 -0.197 0.000 1.124 130 F CA -0.482 57.388 58.000 -0.218 0.000 1.008 130 F CB 1.280 40.006 39.000 -0.455 0.000 1.139 130 F HN 0.647 nan 8.300 nan 0.000 0.452 131 N N 1.643 120.320 118.700 -0.039 0.000 2.227 131 N HA 0.018 4.758 4.740 -0.000 0.000 0.196 131 N C -0.608 174.886 175.510 -0.028 0.000 1.142 131 N CA 0.257 53.314 53.050 0.011 0.000 0.887 131 N CB 0.753 39.267 38.487 0.044 0.000 1.022 131 N HN 0.708 nan 8.380 nan 0.000 0.500 132 Q N -0.354 119.364 119.800 -0.137 0.000 2.345 132 Q HA 0.417 4.757 4.340 -0.000 0.000 0.275 132 Q C -1.601 174.285 176.000 -0.189 0.000 1.063 132 Q CA -0.687 55.074 55.803 -0.071 0.000 0.819 132 Q CB 1.263 30.027 28.738 0.042 0.000 1.356 132 Q HN -0.176 nan 8.270 nan 0.000 0.418 133 F N 0.932 120.968 119.950 0.144 0.000 2.443 133 F HA 0.545 5.072 4.527 -0.000 0.000 0.335 133 F C 0.561 176.407 175.800 0.076 0.000 1.104 133 F CA -0.593 57.466 58.000 0.099 0.000 1.013 133 F CB 2.281 41.302 39.000 0.035 0.000 1.136 133 F HN 0.650 nan 8.300 nan 0.000 0.470 134 S N 2.390 118.225 115.700 0.225 0.000 2.651 134 S HA 0.241 4.711 4.470 -0.000 0.000 0.291 134 S C 1.227 175.897 174.600 0.117 0.000 1.141 134 S CA -0.760 57.524 58.200 0.140 0.000 1.027 134 S CB 1.427 64.689 63.200 0.103 0.000 1.043 134 S HN 0.771 nan 8.310 nan 0.000 0.530 135 K N 1.158 121.607 120.400 0.081 0.000 2.089 135 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 135 K C -0.153 176.474 176.600 0.045 0.000 1.048 135 K CA 1.983 58.304 56.287 0.056 0.000 0.926 135 K CB -0.448 32.077 32.500 0.041 0.000 0.714 135 K HN 0.728 nan 8.250 nan 0.000 0.448 136 D N 1.096 121.522 120.400 0.044 0.000 2.458 136 D HA 0.063 4.703 4.640 -0.000 0.000 0.258 136 D C -1.271 175.051 176.300 0.037 0.000 1.134 136 D CA -0.356 53.661 54.000 0.029 0.000 0.915 136 D CB 0.786 41.595 40.800 0.015 0.000 1.028 136 D HN -0.036 nan 8.370 nan 0.000 0.508 137 Q N 2.932 122.761 119.800 0.050 0.000 2.571 137 Q HA 0.218 4.558 4.340 -0.000 0.000 0.222 137 Q C 0.634 176.652 176.000 0.029 0.000 1.167 137 Q CA -0.134 55.713 55.803 0.074 0.000 0.966 137 Q CB 0.640 29.448 28.738 0.118 0.000 1.274 137 Q HN 0.293 nan 8.270 nan 0.000 0.552 138 K N 1.224 121.614 120.400 -0.015 0.000 2.362 138 K HA -0.098 4.222 4.320 -0.000 0.000 0.200 138 K C 0.140 176.607 176.600 -0.222 0.000 1.046 138 K CA 1.203 57.423 56.287 -0.112 0.000 0.952 138 K CB 0.410 32.820 32.500 -0.149 0.000 0.753 138 K HN 0.600 nan 8.250 nan 0.000 0.466 139 D N 0.150 120.479 120.400 -0.118 0.000 2.325 139 D HA 0.025 4.665 4.640 -0.000 0.000 0.225 139 D C 0.164 176.406 176.300 -0.097 0.000 1.096 139 D CA 0.095 53.977 54.000 -0.197 0.000 0.844 139 D CB -0.066 40.686 40.800 -0.080 0.000 0.925 139 D HN 0.038 nan 8.370 nan 0.000 0.513 140 L N 0.238 121.466 121.223 0.009 0.000 2.362 140 L HA 0.485 4.825 4.340 -0.000 0.000 0.271 140 L C -0.330 176.580 176.870 0.066 0.000 1.002 140 L CA -1.120 53.743 54.840 0.038 0.000 0.818 140 L CB 2.603 44.670 42.059 0.013 0.000 1.298 140 L HN -0.209 nan 8.230 nan 0.000 0.420 141 I N 3.906 124.510 120.570 0.057 0.000 2.307 141 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 141 I C -0.383 175.742 176.117 0.014 0.000 1.021 141 I CA -0.252 61.070 61.300 0.036 0.000 1.224 141 I CB 0.976 38.969 38.000 -0.012 0.000 1.376 141 I HN 0.304 nan 8.210 nan 0.000 0.470 142 L N 7.116 128.339 121.223 0.001 0.000 2.312 142 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 142 L C -0.171 176.685 176.870 -0.024 0.000 1.070 142 L CA -0.468 54.360 54.840 -0.021 0.000 0.805 142 L CB 1.042 43.083 42.059 -0.031 0.000 1.174 142 L HN 0.581 nan 8.230 nan 0.000 0.434 143 Q N 1.143 120.923 119.800 -0.034 0.000 2.413 143 Q HA 0.616 4.956 4.340 -0.000 0.000 0.276 143 Q C 0.402 176.370 176.000 -0.053 0.000 1.099 143 Q CA -0.212 55.567 55.803 -0.041 0.000 0.814 143 Q CB 2.513 31.227 28.738 -0.040 0.000 1.379 143 Q HN 0.816 nan 8.270 nan 0.000 0.436 144 G N 1.779 110.548 108.800 -0.052 0.000 2.556 144 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.283 144 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.283 144 G C -0.066 174.804 174.900 -0.050 0.000 1.177 144 G CA 0.397 45.464 45.100 -0.056 0.000 0.978 144 G HN 0.736 nan 8.290 nan 0.000 0.554 145 D N 1.973 122.341 120.400 -0.053 0.000 2.339 145 D HA 0.445 5.085 4.640 -0.000 0.000 0.217 145 D C 1.445 177.713 176.300 -0.053 0.000 1.050 145 D CA 0.887 54.859 54.000 -0.047 0.000 0.856 145 D CB -0.143 40.631 40.800 -0.043 0.000 0.922 145 D HN 0.860 nan 8.370 nan 0.000 0.518 146 A N 1.049 123.830 122.820 -0.065 0.000 2.511 146 A HA 0.406 4.725 4.320 -0.000 0.000 0.242 146 A C 0.811 178.352 177.584 -0.071 0.000 1.069 146 A CA 0.151 52.138 52.037 -0.083 0.000 0.763 146 A CB 0.061 19.001 19.000 -0.100 0.000 1.001 146 A HN 0.167 nan 8.150 nan 0.000 0.498 147 T N -0.678 113.828 114.554 -0.079 0.000 2.896 147 T HA 0.797 5.147 4.350 -0.000 0.000 0.297 147 T C -0.314 174.339 174.700 -0.078 0.000 1.108 147 T CA -0.076 61.989 62.100 -0.058 0.000 1.004 147 T CB 1.595 70.443 68.868 -0.034 0.000 1.159 147 T HN 1.171 nan 8.240 nan 0.000 0.499 148 T N -2.242 112.289 114.554 -0.039 0.000 2.924 148 T HA 0.741 5.091 4.350 -0.000 0.000 0.291 148 T C 1.023 175.751 174.700 0.046 0.000 1.045 148 T CA -0.214 61.880 62.100 -0.010 0.000 1.015 148 T CB 1.190 70.087 68.868 0.048 0.000 1.103 148 T HN 2.112 nan 8.240 nan 0.000 0.496 149 G N 0.724 109.581 108.800 0.095 0.000 2.179 149 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.220 149 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.220 149 G C 0.143 175.089 174.900 0.077 0.000 0.990 149 G CA -0.092 45.068 45.100 0.100 0.000 0.646 149 G HN 1.039 nan 8.290 nan 0.000 0.517 150 T N 2.291 116.882 114.554 0.061 0.000 2.723 150 T HA 0.465 4.815 4.350 -0.000 0.000 0.297 150 T C 0.526 175.267 174.700 0.069 0.000 0.925 150 T CA 0.596 62.726 62.100 0.051 0.000 1.030 150 T CB 0.838 69.725 68.868 0.032 0.000 0.905 150 T HN 0.310 nan 8.240 nan 0.000 0.502 151 D N 2.744 123.185 120.400 0.069 0.000 2.882 151 D HA -0.196 4.444 4.640 -0.000 0.000 0.229 151 D C 1.279 177.645 176.300 0.110 0.000 1.167 151 D CA 1.799 55.847 54.000 0.079 0.000 0.759 151 D CB -1.376 39.469 40.800 0.074 0.000 1.088 151 D HN 1.123 nan 8.370 nan 0.000 0.425 152 G N -0.993 107.883 108.800 0.127 0.000 2.168 152 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.257 152 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.257 152 G C 0.259 175.344 174.900 0.309 0.000 0.997 152 G CA 0.564 45.776 45.100 0.186 0.000 0.708 152 G HN 0.488 nan 8.290 nan 0.000 0.520 153 N N -0.825 118.021 118.700 0.242 0.000 2.483 153 N HA 0.659 5.399 4.740 -0.000 0.000 0.285 153 N C -0.442 175.058 175.510 -0.018 0.000 1.210 153 N CA -0.816 52.377 53.050 0.237 0.000 0.931 153 N CB 1.515 40.081 38.487 0.131 0.000 1.220 153 N HN 0.285 nan 8.380 nan 0.000 0.542 154 L N 1.032 122.007 121.223 -0.414 0.000 2.262 154 L HA 0.339 4.678 4.340 -0.000 0.000 0.288 154 L C -0.452 176.247 176.870 -0.285 0.000 1.035 154 L CA -0.129 54.347 54.840 -0.606 0.000 0.820 154 L CB 0.308 41.591 42.059 -1.293 0.000 1.204 154 L HN 0.279 nan 8.230 nan 0.000 0.424 155 E N 6.009 126.107 120.200 -0.170 0.000 2.014 155 E HA 0.158 4.508 4.350 -0.000 0.000 0.275 155 E C 0.792 177.326 176.600 -0.109 0.000 0.997 155 E CA -0.105 56.238 56.400 -0.095 0.000 0.804 155 E CB 1.465 31.137 29.700 -0.048 0.000 1.090 155 E HN 0.787 nan 8.360 nan 0.000 0.401 156 L N 1.541 122.696 121.223 -0.114 0.000 2.156 156 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 156 L C 1.369 178.189 176.870 -0.082 0.000 1.095 156 L CA 1.118 55.885 54.840 -0.121 0.000 0.770 156 L CB -0.158 41.818 42.059 -0.140 0.000 0.914 156 L HN 0.400 nan 8.230 nan 0.000 0.439 157 T N -3.413 111.109 114.554 -0.054 0.000 2.930 157 T HA 0.479 4.829 4.350 -0.000 0.000 0.290 157 T C -0.272 174.413 174.700 -0.025 0.000 1.052 157 T CA -0.973 61.105 62.100 -0.038 0.000 1.017 157 T CB 2.199 71.052 68.868 -0.025 0.000 1.137 157 T HN -0.174 nan 8.240 nan 0.000 0.511 158 R N 0.462 120.949 120.500 -0.022 0.000 2.489 158 R HA 0.513 4.853 4.340 -0.000 0.000 0.287 158 R C -1.110 175.187 176.300 -0.005 0.000 1.053 158 R CA -0.068 56.022 56.100 -0.016 0.000 1.036 158 R CB -0.315 29.975 30.300 -0.017 0.000 0.966 158 R HN 0.604 nan 8.270 nan 0.000 0.432 159 V N 4.302 124.215 119.914 -0.002 0.000 2.656 159 V HA 0.376 4.496 4.120 -0.000 0.000 0.307 159 V C -0.107 175.990 176.094 0.005 0.000 1.051 159 V CA -0.694 61.611 62.300 0.007 0.000 0.893 159 V CB 1.960 33.791 31.823 0.014 0.000 0.999 159 V HN 1.040 nan 8.190 nan 0.000 0.426 160 S N 2.914 118.618 115.700 0.007 0.000 2.634 160 S HA 0.191 4.661 4.470 -0.000 0.000 0.261 160 S C 1.368 175.974 174.600 0.010 0.000 1.271 160 S CA 0.199 58.403 58.200 0.006 0.000 0.985 160 S CB 1.056 64.259 63.200 0.005 0.000 0.968 160 S HN 0.732 nan 8.310 nan 0.000 0.568 161 S N 1.864 117.569 115.700 0.009 0.000 2.374 161 S HA -0.224 4.245 4.470 -0.000 0.000 0.227 161 S C 1.442 176.050 174.600 0.014 0.000 1.037 161 S CA 1.856 60.062 58.200 0.011 0.000 1.024 161 S CB -1.171 62.035 63.200 0.009 0.000 0.861 161 S HN 0.946 nan 8.310 nan 0.000 0.456 162 N N 1.019 119.726 118.700 0.013 0.000 2.521 162 N HA 0.309 5.049 4.740 -0.000 0.000 0.188 162 N C 1.063 176.584 175.510 0.018 0.000 1.146 162 N CA 0.552 53.611 53.050 0.015 0.000 0.893 162 N CB -0.166 38.329 38.487 0.012 0.000 0.975 162 N HN 0.456 nan 8.380 nan 0.000 0.451 163 G N -0.459 108.353 108.800 0.020 0.000 2.175 163 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.244 163 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.244 163 G C 0.083 174.998 174.900 0.026 0.000 0.982 163 G CA 0.193 45.307 45.100 0.025 0.000 0.641 163 G HN 0.556 nan 8.290 nan 0.000 0.527 164 S N 2.822 118.534 115.700 0.021 0.000 2.481 164 S HA 0.552 5.022 4.470 -0.000 0.000 0.276 164 S C -1.541 173.071 174.600 0.021 0.000 1.247 164 S CA -0.681 57.531 58.200 0.021 0.000 1.053 164 S CB 1.038 64.248 63.200 0.016 0.000 0.925 164 S HN 0.339 nan 8.310 nan 0.000 0.491 165 P HA 0.167 nan 4.420 nan 0.000 0.271 165 P C -0.954 176.357 177.300 0.017 0.000 1.218 165 P CA -0.376 62.740 63.100 0.027 0.000 0.780 165 P CB 0.557 32.282 31.700 0.042 0.000 0.901 166 Q N 0.885 120.690 119.800 0.008 0.000 2.266 166 Q HA 0.505 4.845 4.340 -0.000 0.000 0.261 166 Q C 0.742 176.739 176.000 -0.006 0.000 0.985 166 Q CA -0.499 55.303 55.803 -0.003 0.000 0.873 166 Q CB 1.702 30.435 28.738 -0.009 0.000 1.306 166 Q HN 0.554 nan 8.270 nan 0.000 0.447 167 G N 0.073 108.863 108.800 -0.018 0.000 2.616 167 G HA2 0.278 4.238 3.960 -0.000 0.000 0.268 167 G HA3 0.278 4.238 3.960 -0.000 0.000 0.268 167 G C -0.271 174.609 174.900 -0.032 0.000 1.213 167 G CA -0.287 44.795 45.100 -0.029 0.000 0.926 167 G HN 0.665 nan 8.290 nan 0.000 0.523 168 S N -1.677 114.000 115.700 -0.038 0.000 3.559 168 S HA -0.166 4.304 4.470 -0.000 0.000 0.369 168 S C 0.344 174.922 174.600 -0.036 0.000 0.987 168 S CA 0.984 59.160 58.200 -0.040 0.000 1.187 168 S CB -1.483 61.691 63.200 -0.043 0.000 0.914 168 S HN 1.111 nan 8.310 nan 0.000 0.480 169 S N -0.268 115.413 115.700 -0.032 0.000 2.536 169 S HA 0.832 5.302 4.470 -0.000 0.000 0.298 169 S C -0.619 173.955 174.600 -0.043 0.000 1.083 169 S CA -0.300 57.879 58.200 -0.035 0.000 0.995 169 S CB 2.102 65.286 63.200 -0.027 0.000 1.058 169 S HN 0.804 nan 8.310 nan 0.000 0.488 170 V N 3.072 122.954 119.914 -0.053 0.000 2.932 170 V HA 0.940 5.060 4.120 -0.000 0.000 0.307 170 V C -0.248 175.800 176.094 -0.076 0.000 1.147 170 V CA 0.356 62.614 62.300 -0.069 0.000 0.951 170 V CB 1.691 33.467 31.823 -0.078 0.000 1.031 170 V HN 1.181 nan 8.190 nan 0.000 0.426 171 G N 5.476 114.221 108.800 -0.092 0.000 2.742 171 G HA2 0.756 4.716 3.960 -0.000 0.000 0.296 171 G HA3 0.756 4.716 3.960 -0.000 0.000 0.296 171 G C -1.727 173.107 174.900 -0.109 0.000 1.436 171 G CA -0.855 44.189 45.100 -0.092 0.000 0.928 171 G HN 0.796 nan 8.290 nan 0.000 0.520 172 R N -0.395 120.050 120.500 -0.091 0.000 2.836 172 R HA 0.843 5.183 4.340 -0.000 0.000 0.269 172 R C -1.101 175.168 176.300 -0.052 0.000 1.010 172 R CA -1.051 55.012 56.100 -0.062 0.000 0.930 172 R CB 2.571 32.864 30.300 -0.012 0.000 1.218 172 R HN 0.875 nan 8.270 nan 0.000 0.473 173 A N 1.871 124.658 122.820 -0.056 0.000 2.381 173 A HA 0.660 4.980 4.320 -0.000 0.000 0.299 173 A C -1.402 176.203 177.584 0.036 0.000 1.049 173 A CA -0.594 51.420 52.037 -0.038 0.000 0.715 173 A CB 1.003 19.936 19.000 -0.112 0.000 1.222 173 A HN 0.413 nan 8.150 nan 0.000 0.428 174 L N 1.822 123.102 121.223 0.094 0.000 2.342 174 L HA 0.593 4.933 4.340 -0.000 0.000 0.271 174 L C -0.229 176.754 176.870 0.188 0.000 1.008 174 L CA -0.414 54.501 54.840 0.125 0.000 0.818 174 L CB 1.515 43.586 42.059 0.020 0.000 1.296 174 L HN 0.711 nan 8.230 nan 0.000 0.427 175 F N 0.754 120.723 119.950 0.032 0.000 2.471 175 F HA 0.047 4.574 4.527 -0.000 0.000 0.353 175 F C 1.029 176.805 175.800 -0.041 0.000 1.113 175 F CA 0.073 57.977 58.000 -0.160 0.000 1.262 175 F CB 0.538 39.222 39.000 -0.526 0.000 1.146 175 F HN 0.506 nan 8.300 nan 0.000 0.578 176 Y N 4.100 123.819 120.300 -0.968 0.000 2.200 176 Y HA 0.103 4.653 4.550 -0.000 0.000 0.290 176 Y C 1.086 176.724 175.900 -0.436 0.000 1.137 176 Y CA 1.205 58.949 58.100 -0.594 0.000 1.163 176 Y CB -0.408 37.704 38.460 -0.580 0.000 0.988 176 Y HN 0.561 nan 8.280 nan 0.000 0.518 177 A N 1.519 124.100 122.820 -0.399 0.000 2.366 177 A HA 0.388 4.708 4.320 -0.000 0.000 0.272 177 A C -2.431 175.231 177.584 0.129 0.000 1.135 177 A CA -1.543 50.484 52.037 -0.016 0.000 0.804 177 A CB -0.356 18.762 19.000 0.196 0.000 1.064 177 A HN 0.179 nan 8.150 nan 0.000 0.499 178 P HA 0.270 nan 4.420 nan 0.000 0.270 178 P C -0.772 176.809 177.300 0.469 0.000 1.223 178 P CA -0.093 63.148 63.100 0.234 0.000 0.785 178 P CB 0.572 32.355 31.700 0.140 0.000 0.923 179 V N 1.564 121.768 119.914 0.483 0.000 2.540 179 V HA 0.229 4.349 4.120 -0.000 0.000 0.302 179 V C -0.155 176.082 176.094 0.238 0.000 1.035 179 V CA -0.514 62.022 62.300 0.393 0.000 0.873 179 V CB 1.210 33.189 31.823 0.261 0.000 0.992 179 V HN 0.569 nan 8.190 nan 0.000 0.428 180 H N 4.761 123.675 119.070 -0.259 0.000 2.652 180 H HA 0.410 4.966 4.556 -0.000 0.000 0.298 180 H C 0.792 175.943 175.328 -0.294 0.000 1.076 180 H CA -0.528 55.004 56.048 -0.861 0.000 1.360 180 H CB 1.178 30.215 29.762 -1.208 0.000 1.421 180 H HN 0.774 nan 8.280 nan 0.000 0.464 181 I N 1.559 122.088 120.570 -0.069 0.000 4.018 181 I HA 0.307 4.476 4.170 -0.000 0.000 0.337 181 I C -0.367 175.796 176.117 0.078 0.000 1.327 181 I CA -0.384 60.950 61.300 0.057 0.000 1.100 181 I CB 0.450 38.543 38.000 0.155 0.000 1.025 181 I HN 0.334 nan 8.210 nan 0.000 0.396 182 W N 1.740 122.859 121.300 -0.301 0.000 3.256 182 W HA 0.621 5.280 4.660 -0.000 0.000 0.324 182 W C -1.537 174.647 176.519 -0.559 0.000 1.196 182 W CA -0.396 56.782 57.345 -0.277 0.000 1.206 182 W CB 1.408 30.805 29.460 -0.105 0.000 1.385 182 W HN -0.125 nan 8.180 nan 0.000 0.522 183 E N 1.830 121.195 120.200 -1.390 0.000 2.367 183 E HA 0.216 4.566 4.350 -0.000 0.000 0.273 183 E C 0.572 176.071 176.600 -1.834 0.000 0.903 183 E CA 0.154 55.673 56.400 -1.470 0.000 0.764 183 E CB 2.481 31.696 29.700 -0.808 0.000 1.252 183 E HN 0.531 nan 8.360 nan 0.000 0.446 184 S N 1.008 115.853 115.700 -1.424 0.000 2.423 184 S HA -0.140 4.330 4.470 -0.000 0.000 0.231 184 S C 1.491 175.877 174.600 -0.358 0.000 1.014 184 S CA 1.539 59.267 58.200 -0.786 0.000 0.965 184 S CB -0.215 62.863 63.200 -0.204 0.000 0.785 184 S HN 0.393 nan 8.310 nan 0.000 0.495 185 S N 0.981 116.487 115.700 -0.324 0.000 2.577 185 S HA 0.606 5.076 4.470 -0.000 0.000 0.219 185 S C 0.616 175.099 174.600 -0.195 0.000 0.962 185 S CA -0.141 57.949 58.200 -0.183 0.000 0.921 185 S CB -0.358 62.772 63.200 -0.117 0.000 0.789 185 S HN 0.732 nan 8.310 nan 0.000 0.497 186 A N 1.467 124.105 122.820 -0.305 0.000 2.477 186 A HA 0.518 4.838 4.320 -0.000 0.000 0.246 186 A C 1.187 178.687 177.584 -0.139 0.000 1.078 186 A CA -0.051 51.842 52.037 -0.241 0.000 0.770 186 A CB 0.307 19.107 19.000 -0.333 0.000 1.011 186 A HN 1.071 nan 8.150 nan 0.000 0.494 187 V N 0.941 120.799 119.914 -0.094 0.000 3.523 187 V HA 0.356 4.476 4.120 -0.000 0.000 0.255 187 V C 0.221 176.286 176.094 -0.049 0.000 1.226 187 V CA 0.402 62.669 62.300 -0.056 0.000 1.092 187 V CB -0.605 31.189 31.823 -0.048 0.000 0.817 187 V HN 0.562 nan 8.190 nan 0.000 0.458 188 V N 0.619 120.497 119.914 -0.060 0.000 2.777 188 V HA 0.901 5.021 4.120 -0.000 0.000 0.306 188 V C -0.369 175.695 176.094 -0.051 0.000 1.112 188 V CA -0.198 62.069 62.300 -0.054 0.000 0.917 188 V CB 1.308 33.093 31.823 -0.063 0.000 1.018 188 V HN 0.544 nan 8.190 nan 0.000 0.426 189 A N 3.081 125.889 122.820 -0.020 0.000 2.356 189 A HA 1.009 5.329 4.320 -0.000 0.000 0.310 189 A C -0.201 177.410 177.584 0.046 0.000 1.075 189 A CA -0.225 51.824 52.037 0.020 0.000 0.746 189 A CB 1.780 20.824 19.000 0.073 0.000 1.221 189 A HN 1.397 nan 8.150 nan 0.000 0.443 190 S N 0.655 116.387 115.700 0.053 0.000 2.588 190 S HA 0.908 5.378 4.470 -0.000 0.000 0.275 190 S C -0.785 173.884 174.600 0.115 0.000 1.130 190 S CA -0.648 57.572 58.200 0.033 0.000 0.855 190 S CB 1.484 64.637 63.200 -0.079 0.000 1.116 190 S HN 1.836 nan 8.310 nan 0.000 0.472 191 F N -0.848 119.125 119.950 0.040 0.000 2.645 191 F HA 0.906 5.433 4.527 -0.000 0.000 0.310 191 F C -1.205 174.526 175.800 -0.116 0.000 1.102 191 F CA -0.900 57.029 58.000 -0.119 0.000 0.952 191 F CB 1.280 40.264 39.000 -0.027 0.000 1.326 191 F HN 0.920 nan 8.300 nan 0.000 0.456 192 E N 2.101 122.293 120.200 -0.012 0.000 2.340 192 E HA 0.857 5.207 4.350 -0.000 0.000 0.273 192 E C -1.940 174.698 176.600 0.063 0.000 0.891 192 E CA -1.482 54.920 56.400 0.002 0.000 0.757 192 E CB 2.363 32.004 29.700 -0.098 0.000 1.231 192 E HN 1.115 nan 8.360 nan 0.000 0.439 193 A N 1.569 124.465 122.820 0.127 0.000 2.475 193 A HA 0.781 5.101 4.320 -0.000 0.000 0.301 193 A C -0.954 176.679 177.584 0.081 0.000 1.059 193 A CA -0.659 51.406 52.037 0.047 0.000 0.710 193 A CB 2.281 21.073 19.000 -0.347 0.000 1.288 193 A HN 0.524 nan 8.150 nan 0.000 0.408 194 T N 1.557 116.224 114.554 0.188 0.000 2.916 194 T HA 0.718 5.068 4.350 -0.000 0.000 0.298 194 T C -1.062 173.867 174.700 0.382 0.000 1.031 194 T CA -0.176 61.993 62.100 0.116 0.000 0.993 194 T CB 0.886 69.810 68.868 0.093 0.000 1.045 194 T HN 1.043 nan 8.240 nan 0.000 0.454 195 F N -0.610 119.410 119.950 0.117 0.000 2.626 195 F HA 0.844 5.371 4.527 -0.000 0.000 0.311 195 F C -0.295 175.612 175.800 0.178 0.000 1.088 195 F CA -1.159 56.981 58.000 0.234 0.000 0.949 195 F CB 1.177 40.294 39.000 0.195 0.000 1.322 195 F HN 0.543 nan 8.300 nan 0.000 0.461 196 T N 0.375 115.161 114.554 0.386 0.000 2.856 196 T HA 0.831 5.181 4.350 -0.000 0.000 0.283 196 T C -1.086 173.820 174.700 0.344 0.000 1.008 196 T CA -0.577 61.612 62.100 0.147 0.000 0.997 196 T CB 1.560 70.452 68.868 0.040 0.000 0.992 196 T HN 0.998 nan 8.240 nan 0.000 0.454 197 F N 1.248 121.315 119.950 0.195 0.000 2.613 197 F HA 0.842 5.368 4.527 -0.000 0.000 0.310 197 F C -1.887 174.034 175.800 0.201 0.000 1.085 197 F CA -1.851 56.291 58.000 0.236 0.000 0.945 197 F CB 1.552 40.748 39.000 0.326 0.000 1.298 197 F HN 0.614 nan 8.300 nan 0.000 0.455 198 L N 3.935 125.357 121.223 0.331 0.000 2.415 198 L HA 0.625 4.965 4.340 -0.000 0.000 0.268 198 L C -1.656 175.410 176.870 0.328 0.000 0.984 198 L CA -1.044 53.947 54.840 0.251 0.000 0.853 198 L CB 1.156 43.305 42.059 0.150 0.000 1.215 198 L HN 0.730 nan 8.230 nan 0.000 0.419 199 I N 5.731 126.548 120.570 0.411 0.000 2.330 199 I HA 0.420 4.590 4.170 -0.000 0.000 0.289 199 I C -0.452 175.787 176.117 0.204 0.000 1.001 199 I CA -0.397 61.093 61.300 0.318 0.000 1.193 199 I CB 0.940 39.175 38.000 0.392 0.000 1.345 199 I HN 0.607 nan 8.210 nan 0.000 0.461 200 K N 4.067 124.552 120.400 0.141 0.000 2.469 200 K HA 0.793 5.113 4.320 -0.000 0.000 0.254 200 K C -0.966 175.682 176.600 0.080 0.000 0.939 200 K CA -0.895 55.448 56.287 0.092 0.000 0.812 200 K CB 2.498 35.042 32.500 0.073 0.000 1.301 200 K HN 0.328 nan 8.250 nan 0.000 0.433 201 S N 1.058 116.795 115.700 0.062 0.000 2.546 201 S HA 0.410 4.880 4.470 -0.000 0.000 0.272 201 S C -2.227 172.403 174.600 0.049 0.000 1.140 201 S CA -1.354 56.886 58.200 0.066 0.000 0.920 201 S CB 1.343 64.594 63.200 0.085 0.000 1.083 201 S HN 0.619 nan 8.310 nan 0.000 0.476 202 P HA 0.142 nan 4.420 nan 0.000 0.237 202 P C -0.502 176.826 177.300 0.047 0.000 1.178 202 P CA 0.528 63.652 63.100 0.040 0.000 0.766 202 P CB -0.071 31.652 31.700 0.038 0.000 0.876 203 D N -0.853 119.590 120.400 0.070 0.000 2.228 203 D HA 0.168 4.808 4.640 -0.000 0.000 0.247 203 D C 0.990 177.321 176.300 0.052 0.000 0.995 203 D CA -0.576 53.483 54.000 0.098 0.000 0.903 203 D CB 1.580 42.492 40.800 0.187 0.000 1.205 203 D HN -0.202 nan 8.370 nan 0.000 0.459 204 S N -0.157 115.546 115.700 0.005 0.000 2.447 204 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 204 S C 0.547 174.916 174.600 -0.384 0.000 1.006 204 S CA 0.721 58.801 58.200 -0.199 0.000 0.957 204 S CB -0.115 62.913 63.200 -0.287 0.000 0.773 204 S HN 0.387 nan 8.310 nan 0.000 0.507 205 H N 1.168 120.285 119.070 0.079 0.000 2.530 205 H HA 0.321 4.877 4.556 -0.000 0.000 0.246 205 H C -2.739 172.679 175.328 0.150 0.000 1.346 205 H CA -2.121 53.943 56.048 0.027 0.000 1.424 205 H CB 0.445 30.145 29.762 -0.103 0.000 1.445 205 H HN 0.280 nan 8.280 nan 0.000 0.511 206 P HA 0.409 nan 4.420 nan 0.000 0.274 206 P C -0.515 176.955 177.300 0.284 0.000 1.246 206 P CA -0.362 62.863 63.100 0.208 0.000 0.795 206 P CB 1.804 33.575 31.700 0.119 0.000 1.006 207 A N 0.474 123.439 122.820 0.242 0.000 2.608 207 A HA 0.416 4.736 4.320 -0.000 0.000 0.292 207 A C -0.181 177.481 177.584 0.130 0.000 1.066 207 A CA -0.441 51.722 52.037 0.210 0.000 0.676 207 A CB 0.694 19.766 19.000 0.120 0.000 1.277 207 A HN 0.471 nan 8.150 nan 0.000 0.413 208 D N -0.260 120.198 120.400 0.095 0.000 2.455 208 D HA 0.409 5.049 4.640 -0.000 0.000 0.228 208 D C 0.786 177.153 176.300 0.112 0.000 1.070 208 D CA 1.548 55.612 54.000 0.107 0.000 0.881 208 D CB 1.437 42.266 40.800 0.049 0.000 1.087 208 D HN 1.309 nan 8.370 nan 0.000 0.498 209 G N 0.523 109.374 108.800 0.086 0.000 2.369 209 G HA2 0.192 4.152 3.960 -0.000 0.000 0.295 209 G HA3 0.192 4.152 3.960 -0.000 0.000 0.295 209 G C -1.801 173.106 174.900 0.010 0.000 1.298 209 G CA -0.884 44.263 45.100 0.078 0.000 0.940 209 G HN 0.021 nan 8.290 nan 0.000 0.536 210 I N 0.335 120.883 120.570 -0.036 0.000 2.730 210 I HA 0.732 4.902 4.170 -0.000 0.000 0.298 210 I C 0.269 176.331 176.117 -0.092 0.000 1.089 210 I CA -0.972 60.269 61.300 -0.099 0.000 1.041 210 I CB 2.233 40.153 38.000 -0.134 0.000 1.235 210 I HN 1.069 nan 8.210 nan 0.000 0.423 211 A N 4.497 127.250 122.820 -0.112 0.000 2.435 211 A HA 0.716 5.036 4.320 -0.000 0.000 0.304 211 A C -1.462 176.103 177.584 -0.032 0.000 1.064 211 A CA -0.416 51.612 52.037 -0.016 0.000 0.727 211 A CB 1.403 20.401 19.000 -0.003 0.000 1.284 211 A HN 0.560 nan 8.150 nan 0.000 0.415 212 F N 3.057 122.989 119.950 -0.030 0.000 2.404 212 F HA 0.724 5.251 4.527 -0.000 0.000 0.345 212 F C -0.724 175.161 175.800 0.141 0.000 1.110 212 F CA -1.114 56.863 58.000 -0.037 0.000 1.130 212 F CB 0.651 39.753 39.000 0.169 0.000 1.129 212 F HN 0.582 nan 8.300 nan 0.000 0.500 213 F N 5.091 124.436 119.950 -1.009 0.000 2.629 213 F HA 0.845 5.372 4.527 -0.000 0.000 0.316 213 F C -1.940 173.388 175.800 -0.786 0.000 1.081 213 F CA -1.785 55.799 58.000 -0.692 0.000 0.954 213 F CB 1.153 39.913 39.000 -0.402 0.000 1.337 213 F HN 0.279 nan 8.300 nan 0.000 0.474 214 I N 1.604 121.955 120.570 -0.365 0.000 2.582 214 I HA 0.622 4.792 4.170 -0.000 0.000 0.292 214 I C -0.596 175.497 176.117 -0.039 0.000 1.066 214 I CA -0.613 60.488 61.300 -0.332 0.000 1.053 214 I CB 2.054 39.910 38.000 -0.239 0.000 1.241 214 I HN 0.801 nan 8.210 nan 0.000 0.421 215 S N 3.507 119.191 115.700 -0.026 0.000 2.671 215 S HA 0.415 4.885 4.470 -0.000 0.000 0.277 215 S C -1.313 173.313 174.600 0.044 0.000 1.165 215 S CA -0.903 57.338 58.200 0.069 0.000 0.822 215 S CB 1.397 64.712 63.200 0.191 0.000 1.150 215 S HN 0.762 nan 8.310 nan 0.000 0.479 216 N N 2.094 120.823 118.700 0.048 0.000 2.292 216 N HA -0.047 4.693 4.740 -0.000 0.000 0.242 216 N C 1.718 177.251 175.510 0.039 0.000 1.243 216 N CA 0.538 53.618 53.050 0.049 0.000 0.851 216 N CB -0.084 38.424 38.487 0.034 0.000 1.093 216 N HN 0.783 nan 8.380 nan 0.000 0.450 217 I N -2.152 118.443 120.570 0.042 0.000 2.335 217 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 217 I C 0.908 177.009 176.117 -0.027 0.000 1.129 217 I CA 1.552 62.858 61.300 0.010 0.000 1.402 217 I CB -0.453 37.547 38.000 0.001 0.000 1.069 217 I HN 0.448 nan 8.210 nan 0.000 0.424 218 D N 1.294 121.681 120.400 -0.021 0.000 2.370 218 D HA 0.036 4.676 4.640 -0.000 0.000 0.230 218 D C 0.763 177.048 176.300 -0.024 0.000 1.143 218 D CA -0.119 53.860 54.000 -0.035 0.000 0.834 218 D CB -0.189 40.589 40.800 -0.036 0.000 0.944 218 D HN 0.290 nan 8.370 nan 0.000 0.504 219 S N 0.404 116.103 115.700 -0.002 0.000 2.558 219 S HA 0.279 4.749 4.470 -0.000 0.000 0.288 219 S C 0.149 174.738 174.600 -0.019 0.000 1.318 219 S CA -0.249 57.952 58.200 0.001 0.000 1.056 219 S CB 0.264 63.507 63.200 0.073 0.000 0.853 219 S HN 0.465 nan 8.310 nan 0.000 0.505 220 S N 4.201 119.866 115.700 -0.058 0.000 2.627 220 S HA 0.568 5.038 4.470 -0.000 0.000 0.283 220 S C -0.499 174.029 174.600 -0.120 0.000 1.127 220 S CA -1.048 57.109 58.200 -0.072 0.000 0.863 220 S CB 0.622 63.786 63.200 -0.059 0.000 1.121 220 S HN 0.681 nan 8.310 nan 0.000 0.479 221 I N 2.395 122.892 120.570 -0.121 0.000 2.662 221 I HA 0.179 4.349 4.170 -0.000 0.000 0.285 221 I C -2.147 173.897 176.117 -0.122 0.000 1.161 221 I CA -1.380 59.829 61.300 -0.151 0.000 1.415 221 I CB 0.037 37.962 38.000 -0.125 0.000 1.385 221 I HN 0.458 nan 8.210 nan 0.000 0.552 222 P HA 0.013 nan 4.420 nan 0.000 0.271 222 P C -0.240 177.019 177.300 -0.068 0.000 1.216 222 P CA -0.241 62.804 63.100 -0.092 0.000 0.776 222 P CB 0.670 32.316 31.700 -0.090 0.000 0.881 223 S N 2.503 118.174 115.700 -0.049 0.000 2.563 223 S HA 0.260 4.730 4.470 -0.000 0.000 0.294 223 S C 1.363 175.943 174.600 -0.033 0.000 1.279 223 S CA 0.947 59.124 58.200 -0.039 0.000 1.069 223 S CB -1.237 61.945 63.200 -0.030 0.000 0.828 223 S HN 0.923 nan 8.310 nan 0.000 0.497 224 G N 3.126 111.905 108.800 -0.034 0.000 2.176 224 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.252 224 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.252 224 G C 0.477 175.361 174.900 -0.026 0.000 1.024 224 G CA 0.616 45.700 45.100 -0.028 0.000 0.755 224 G HN 1.623 nan 8.290 nan 0.000 0.507 225 S N -0.593 115.083 115.700 -0.039 0.000 2.582 225 S HA 0.404 4.874 4.470 -0.000 0.000 0.234 225 S C 1.176 175.747 174.600 -0.048 0.000 0.961 225 S CA 0.813 58.989 58.200 -0.041 0.000 0.953 225 S CB 0.102 63.257 63.200 -0.075 0.000 0.800 225 S HN 1.465 nan 8.310 nan 0.000 0.471 226 T N -1.009 113.518 114.554 -0.045 0.000 2.680 226 T HA 0.548 4.898 4.350 -0.000 0.000 0.314 226 T C 1.357 176.038 174.700 -0.033 0.000 1.045 226 T CA 0.136 62.210 62.100 -0.043 0.000 1.025 226 T CB -0.142 68.701 68.868 -0.042 0.000 1.000 226 T HN 1.279 nan 8.240 nan 0.000 0.535 227 G N 1.938 110.719 108.800 -0.032 0.000 2.556 227 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.283 227 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.283 227 G C 0.829 175.724 174.900 -0.010 0.000 1.177 227 G CA 0.798 45.880 45.100 -0.031 0.000 0.978 227 G HN 1.224 nan 8.290 nan 0.000 0.554 228 R N 0.799 121.297 120.500 -0.002 0.000 2.235 228 R HA 0.246 4.586 4.340 -0.000 0.000 0.213 228 R C 2.280 178.612 176.300 0.054 0.000 1.059 228 R CA 1.648 57.769 56.100 0.034 0.000 0.997 228 R CB -0.310 30.012 30.300 0.038 0.000 0.884 228 R HN 0.490 nan 8.270 nan 0.000 0.462 229 L N 1.154 122.403 121.223 0.043 0.000 2.591 229 L HA 0.208 4.548 4.340 -0.000 0.000 0.228 229 L C 0.596 177.501 176.870 0.060 0.000 1.133 229 L CA 0.018 54.910 54.840 0.088 0.000 0.880 229 L CB -0.132 41.973 42.059 0.077 0.000 1.033 229 L HN 0.212 nan 8.230 nan 0.000 0.450 230 L N 0.117 121.342 121.223 0.003 0.000 4.429 230 L HA -0.285 4.055 4.340 -0.000 0.000 0.422 230 L C 1.172 177.954 176.870 -0.146 0.000 1.149 230 L CA 0.328 55.139 54.840 -0.048 0.000 0.972 230 L CB -2.414 39.635 42.059 -0.016 0.000 2.059 230 L HN 0.539 nan 8.230 nan 0.000 0.870 231 G N -0.758 107.953 108.800 -0.149 0.000 2.168 231 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 231 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 231 G C 0.626 175.296 174.900 -0.383 0.000 0.997 231 G CA 0.657 45.621 45.100 -0.227 0.000 0.708 231 G HN 0.446 nan 8.290 nan 0.000 0.520 232 L N -2.502 118.473 121.223 -0.413 0.000 2.500 232 L HA 0.504 4.844 4.340 -0.000 0.000 0.219 232 L C 0.600 176.942 176.870 -0.880 0.000 1.057 232 L CA 0.241 54.605 54.840 -0.794 0.000 0.854 232 L CB 0.250 41.729 42.059 -0.967 0.000 1.078 232 L HN 0.127 nan 8.230 nan 0.000 0.480 233 F N -0.392 119.471 119.950 -0.145 0.000 2.576 233 F HA 0.399 4.926 4.527 -0.000 0.000 0.313 233 F C -1.777 173.974 175.800 -0.081 0.000 1.078 233 F CA -1.998 55.943 58.000 -0.099 0.000 0.921 233 F CB 1.086 40.041 39.000 -0.075 0.000 1.232 233 F HN -0.315 nan 8.300 nan 0.000 0.459 234 P HA 0.038 nan 4.420 nan 0.000 0.231 234 P C -0.756 176.576 177.300 0.053 0.000 1.168 234 P CA 1.026 64.159 63.100 0.055 0.000 0.779 234 P CB 0.334 32.056 31.700 0.035 0.000 0.844 235 D N -2.116 118.329 120.400 0.075 0.000 2.692 235 D HA 0.415 5.055 4.640 -0.000 0.000 0.303 235 D C -0.565 175.730 176.300 -0.009 0.000 1.278 235 D CA -0.966 53.048 54.000 0.024 0.000 0.852 235 D CB -0.065 40.739 40.800 0.006 0.000 1.375 235 D HN -0.177 nan 8.370 nan 0.000 0.453 236 A N -0.135 122.662 122.820 -0.039 0.000 2.507 236 A HA 0.274 4.594 4.320 -0.000 0.000 0.270 236 A C 0.145 177.661 177.584 -0.113 0.000 1.318 236 A CA -0.420 51.568 52.037 -0.082 0.000 0.924 236 A CB -1.051 17.920 19.000 -0.048 0.000 1.061 236 A HN 0.389 nan 8.150 nan 0.000 0.516 237 N N 0.000 118.636 118.700 -0.106 0.000 1.763 237 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 237 N CA 0.000 52.990 53.050 -0.100 0.000 0.885 237 N CB 0.000 38.447 38.487 -0.067 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667