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 1qoo_1_A DATA FIRST_RESID 3 DATA SEQUENCE SDDLSFNFDK FVPNQKNIIF QGDASVSTTG VLQVTKVSXX TTTSIGRALY DATA SEQUENCE AAPIQIWDSI TGKVASFATS FSFVVKADKS DGVDGLAFFL APANSQIPSG DATA SEQUENCE SSAGMFGLFS SSDSKSSNQI IAVEFDTYFG KAYNPWDPDF KHIGIDVNSI DATA SEQUENCE KSIKTVKWDW RNGEVADVVI TYRAPTKSLT VCLSYPSDGT SNIITASVDL DATA SEQUENCE KAILPEWVSV GFSGGVGNAA EFETHDVLSW YFTSNLE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.601 174.600 0.002 0.000 1.055 3 S CA 0.000 58.202 58.200 0.003 0.000 1.107 3 S CB 0.000 63.204 63.200 0.007 0.000 0.593 4 D N 1.429 121.827 120.400 -0.004 0.000 2.357 4 D HA 0.268 4.908 4.640 -0.000 0.000 0.242 4 D C 0.410 176.711 176.300 0.001 0.000 1.153 4 D CA -0.212 53.782 54.000 -0.010 0.000 0.918 4 D CB 0.672 41.453 40.800 -0.032 0.000 1.181 4 D HN 0.518 nan 8.370 nan 0.000 0.435 5 D N -0.151 120.253 120.400 0.006 0.000 2.092 5 D HA -0.069 4.571 4.640 -0.000 0.000 0.193 5 D C 0.623 176.947 176.300 0.040 0.000 0.994 5 D CA 1.083 55.099 54.000 0.028 0.000 0.828 5 D CB 0.085 40.903 40.800 0.030 0.000 0.963 5 D HN 0.157 nan 8.370 nan 0.000 0.450 6 L N -1.387 119.849 121.223 0.022 0.000 2.434 6 L HA 0.525 4.865 4.340 -0.000 0.000 0.260 6 L C -1.502 175.319 176.870 -0.082 0.000 0.983 6 L CA -0.481 54.376 54.840 0.029 0.000 0.820 6 L CB 2.541 44.670 42.059 0.117 0.000 1.361 6 L HN -0.183 nan 8.230 nan 0.000 0.410 7 S N 3.295 118.931 115.700 -0.107 0.000 2.599 7 S HA 0.700 5.170 4.470 -0.000 0.000 0.269 7 S C -1.508 172.958 174.600 -0.223 0.000 1.135 7 S CA -0.500 57.540 58.200 -0.267 0.000 1.027 7 S CB 0.216 63.333 63.200 -0.138 0.000 1.129 7 S HN 0.662 nan 8.310 nan 0.000 0.458 8 F N 2.526 122.201 119.950 -0.458 0.000 2.588 8 F HA 0.889 5.416 4.527 -0.000 0.000 0.314 8 F C -0.760 174.667 175.800 -0.621 0.000 1.069 8 F CA -1.065 56.597 58.000 -0.564 0.000 0.931 8 F CB 1.286 39.795 39.000 -0.818 0.000 1.260 8 F HN 0.504 nan 8.300 nan 0.000 0.465 9 N N 1.290 119.821 118.700 -0.282 0.000 2.397 9 N HA 0.582 5.322 4.740 -0.000 0.000 0.291 9 N C -2.371 172.996 175.510 -0.240 0.000 1.065 9 N CA -0.463 52.487 53.050 -0.166 0.000 0.884 9 N CB 1.318 39.879 38.487 0.124 0.000 1.551 9 N HN 0.533 nan 8.380 nan 0.000 0.487 10 F N 1.875 121.900 119.950 0.124 0.000 2.382 10 F HA 0.366 4.893 4.527 -0.000 0.000 0.361 10 F C 0.849 176.596 175.800 -0.090 0.000 1.109 10 F CA -1.043 56.920 58.000 -0.061 0.000 1.031 10 F CB 1.578 40.421 39.000 -0.261 0.000 1.234 10 F HN 0.493 nan 8.300 nan 0.000 0.445 11 D N 1.537 122.004 120.400 0.111 0.000 2.317 11 D HA -0.041 4.599 4.640 -0.000 0.000 0.211 11 D C 0.727 177.043 176.300 0.027 0.000 0.966 11 D CA 1.132 55.176 54.000 0.073 0.000 0.876 11 D CB 0.701 41.539 40.800 0.065 0.000 0.927 11 D HN 0.441 nan 8.370 nan 0.000 0.519 12 K N -0.894 119.464 120.400 -0.069 0.000 2.642 12 K HA 0.284 4.604 4.320 -0.000 0.000 0.290 12 K C -1.729 174.708 176.600 -0.272 0.000 1.006 12 K CA -0.582 55.659 56.287 -0.077 0.000 0.869 12 K CB 1.074 33.601 32.500 0.044 0.000 1.499 12 K HN -0.293 nan 8.250 nan 0.000 0.403 13 F N 0.754 120.775 119.950 0.119 0.000 2.541 13 F HA 0.567 5.094 4.527 -0.000 0.000 0.331 13 F C -0.047 175.785 175.800 0.054 0.000 1.057 13 F CA -0.719 57.316 58.000 0.058 0.000 0.975 13 F CB 1.931 40.974 39.000 0.073 0.000 1.246 13 F HN 0.194 nan 8.300 nan 0.000 0.484 14 V N -0.465 119.585 119.914 0.227 0.000 2.735 14 V HA 0.626 4.746 4.120 -0.000 0.000 0.310 14 V C -2.785 173.383 176.094 0.123 0.000 1.061 14 V CA -2.846 59.537 62.300 0.139 0.000 0.913 14 V CB 1.498 33.376 31.823 0.092 0.000 1.005 14 V HN 0.516 nan 8.190 nan 0.000 0.428 15 P HA 0.051 nan 4.420 nan 0.000 0.262 15 P C -0.174 177.130 177.300 0.006 0.000 1.182 15 P CA 0.718 63.822 63.100 0.005 0.000 0.761 15 P CB -0.161 31.535 31.700 -0.007 0.000 0.795 16 N N -0.248 118.421 118.700 -0.052 0.000 2.681 16 N HA -0.213 4.527 4.740 -0.000 0.000 0.259 16 N C -0.114 175.475 175.510 0.132 0.000 1.066 16 N CA 0.457 53.512 53.050 0.009 0.000 0.717 16 N CB -1.240 37.240 38.487 -0.012 0.000 0.885 16 N HN 0.606 nan 8.380 nan 0.000 0.547 17 Q N 0.773 120.730 119.800 0.260 0.000 2.296 17 Q HA 0.134 4.474 4.340 -0.000 0.000 0.263 17 Q C 0.708 176.803 176.000 0.158 0.000 1.026 17 Q CA -0.296 55.623 55.803 0.193 0.000 0.912 17 Q CB 0.699 29.557 28.738 0.201 0.000 1.198 17 Q HN 0.160 nan 8.270 nan 0.000 0.407 18 K N 1.792 122.237 120.400 0.075 0.000 2.442 18 K HA -0.105 4.215 4.320 -0.000 0.000 0.198 18 K C 0.631 177.205 176.600 -0.043 0.000 1.042 18 K CA 0.912 57.216 56.287 0.028 0.000 0.958 18 K CB 0.125 32.634 32.500 0.016 0.000 0.766 18 K HN 0.640 nan 8.250 nan 0.000 0.474 19 N N -0.083 118.581 118.700 -0.060 0.000 2.251 19 N HA 0.021 4.761 4.740 -0.000 0.000 0.217 19 N C -0.545 174.839 175.510 -0.211 0.000 1.124 19 N CA 0.044 53.006 53.050 -0.145 0.000 0.843 19 N CB 0.371 38.837 38.487 -0.034 0.000 1.024 19 N HN -0.093 nan 8.380 nan 0.000 0.501 20 I N 1.184 121.616 120.570 -0.230 0.000 2.498 20 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 20 I C -0.317 175.467 176.117 -0.556 0.000 1.032 20 I CA -0.959 60.109 61.300 -0.386 0.000 1.073 20 I CB 2.052 39.719 38.000 -0.555 0.000 1.251 20 I HN -0.053 nan 8.210 nan 0.000 0.426 21 I N 6.022 126.317 120.570 -0.459 0.000 2.304 21 I HA 0.250 4.419 4.170 -0.000 0.000 0.291 21 I C -0.634 175.250 176.117 -0.388 0.000 1.018 21 I CA -0.397 60.709 61.300 -0.323 0.000 1.260 21 I CB 0.535 38.429 38.000 -0.177 0.000 1.390 21 I HN 0.252 nan 8.210 nan 0.000 0.475 22 F N 5.203 125.143 119.950 -0.016 0.000 2.411 22 F HA 0.411 4.938 4.527 -0.000 0.000 0.350 22 F C 0.463 176.258 175.800 -0.009 0.000 1.114 22 F CA -0.360 57.633 58.000 -0.012 0.000 1.135 22 F CB 0.793 39.781 39.000 -0.019 0.000 1.120 22 F HN 0.388 nan 8.300 nan 0.000 0.495 23 Q N 1.713 121.604 119.800 0.150 0.000 2.365 23 Q HA 0.614 4.954 4.340 -0.000 0.000 0.269 23 Q C 0.496 176.544 176.000 0.080 0.000 1.061 23 Q CA -0.542 55.312 55.803 0.085 0.000 0.816 23 Q CB 2.487 31.250 28.738 0.042 0.000 1.325 23 Q HN 0.909 nan 8.270 nan 0.000 0.446 24 G N 2.357 111.188 108.800 0.051 0.000 2.531 24 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.274 24 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.274 24 G C -0.083 174.844 174.900 0.046 0.000 1.159 24 G CA 0.279 45.402 45.100 0.038 0.000 0.969 24 G HN 0.728 nan 8.290 nan 0.000 0.554 25 D N 1.961 122.388 120.400 0.045 0.000 2.339 25 D HA 0.437 5.077 4.640 -0.000 0.000 0.217 25 D C 1.457 177.785 176.300 0.047 0.000 1.050 25 D CA 0.897 54.922 54.000 0.040 0.000 0.856 25 D CB -0.127 40.700 40.800 0.046 0.000 0.922 25 D HN 0.865 nan 8.370 nan 0.000 0.518 26 A N 1.006 123.879 122.820 0.089 0.000 2.498 26 A HA 0.437 4.757 4.320 -0.000 0.000 0.239 26 A C 0.736 178.357 177.584 0.062 0.000 1.068 26 A CA 0.118 52.236 52.037 0.136 0.000 0.766 26 A CB 0.255 19.396 19.000 0.236 0.000 1.003 26 A HN 0.186 nan 8.150 nan 0.000 0.497 27 S N 0.024 115.694 115.700 -0.049 0.000 2.636 27 S HA 0.542 5.012 4.470 -0.000 0.000 0.266 27 S C -1.068 173.400 174.600 -0.220 0.000 1.147 27 S CA -0.070 57.886 58.200 -0.408 0.000 0.815 27 S CB 0.916 63.930 63.200 -0.310 0.000 1.119 27 S HN 2.098 nan 8.310 nan 0.000 0.470 28 V N 2.137 121.887 119.914 -0.274 0.000 2.448 28 V HA 0.789 4.909 4.120 -0.000 0.000 0.295 28 V C 0.277 176.341 176.094 -0.051 0.000 1.025 28 V CA 0.286 62.537 62.300 -0.081 0.000 0.859 28 V CB 1.213 33.060 31.823 0.040 0.000 0.988 28 V HN 1.558 nan 8.190 nan 0.000 0.431 29 S N 3.894 119.592 115.700 -0.002 0.000 2.606 29 S HA 0.113 4.583 4.470 -0.000 0.000 0.257 29 S C 1.403 176.022 174.600 0.031 0.000 1.327 29 S CA 0.338 58.546 58.200 0.012 0.000 0.984 29 S CB 0.938 64.157 63.200 0.032 0.000 0.941 29 S HN 1.369 nan 8.310 nan 0.000 0.576 30 T N -2.409 112.161 114.554 0.026 0.000 3.007 30 T HA -0.063 4.287 4.350 -0.000 0.000 0.270 30 T C 1.509 176.239 174.700 0.050 0.000 1.107 30 T CA 1.173 63.292 62.100 0.033 0.000 1.118 30 T CB -1.375 67.506 68.868 0.022 0.000 0.889 30 T HN 0.858 nan 8.240 nan 0.000 0.506 31 T N -1.661 112.928 114.554 0.058 0.000 3.148 31 T HA 0.448 4.798 4.350 -0.000 0.000 0.253 31 T C 1.764 176.523 174.700 0.098 0.000 1.134 31 T CA 0.209 62.351 62.100 0.070 0.000 1.051 31 T CB -0.480 68.427 68.868 0.066 0.000 0.959 31 T HN 0.848 nan 8.240 nan 0.000 0.525 32 G N 0.761 109.631 108.800 0.116 0.000 2.136 32 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.242 32 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.242 32 G C 0.081 175.144 174.900 0.271 0.000 0.989 32 G CA 0.102 45.309 45.100 0.177 0.000 0.682 32 G HN 1.409 nan 8.290 nan 0.000 0.522 33 V N -0.874 119.161 119.914 0.202 0.000 2.547 33 V HA 0.864 4.984 4.120 -0.000 0.000 0.299 33 V C 0.368 176.498 176.094 0.059 0.000 1.040 33 V CA -1.239 61.185 62.300 0.207 0.000 0.913 33 V CB 1.811 33.722 31.823 0.147 0.000 0.992 33 V HN 0.973 nan 8.190 nan 0.000 0.449 34 L N 5.697 126.838 121.223 -0.138 0.000 2.342 34 L HA 0.451 4.791 4.340 -0.000 0.000 0.285 34 L C 0.292 177.071 176.870 -0.152 0.000 1.095 34 L CA 0.564 55.196 54.840 -0.347 0.000 0.843 34 L CB 0.472 41.970 42.059 -0.935 0.000 1.201 34 L HN 0.839 nan 8.230 nan 0.000 0.445 35 Q N 4.289 124.055 119.800 -0.057 0.000 2.503 35 Q HA 0.132 4.472 4.340 -0.000 0.000 0.227 35 Q C 1.227 177.240 176.000 0.022 0.000 1.109 35 Q CA -0.056 55.749 55.803 0.004 0.000 0.922 35 Q CB 1.364 30.121 28.738 0.032 0.000 1.249 35 Q HN 0.801 nan 8.270 nan 0.000 0.530 36 V N 0.135 120.060 119.914 0.018 0.000 2.759 36 V HA -0.049 4.071 4.120 -0.000 0.000 0.256 36 V C 0.664 176.805 176.094 0.079 0.000 1.080 36 V CA 1.255 63.582 62.300 0.044 0.000 1.101 36 V CB 0.374 32.206 31.823 0.014 0.000 0.698 36 V HN 0.485 nan 8.190 nan 0.000 0.477 37 T N 0.997 115.621 114.554 0.117 0.000 2.856 37 T HA 0.360 4.709 4.350 -0.000 0.000 0.283 37 T C -0.456 174.332 174.700 0.147 0.000 1.008 37 T CA -0.578 61.614 62.100 0.153 0.000 0.997 37 T CB 1.609 70.659 68.868 0.303 0.000 0.992 37 T HN 0.576 nan 8.240 nan 0.000 0.454 38 K N 2.734 123.224 120.400 0.150 0.000 2.412 38 K HA 0.352 4.671 4.320 -0.000 0.000 0.281 38 K C -0.257 176.502 176.600 0.264 0.000 1.027 38 K CA -0.443 55.936 56.287 0.152 0.000 0.989 38 K CB 0.272 32.837 32.500 0.108 0.000 0.935 38 K HN 0.416 nan 8.250 nan 0.000 0.475 39 V N 1.074 121.115 119.914 0.212 0.000 2.378 39 V HA 0.654 4.774 4.120 -0.000 0.000 0.288 39 V C -0.756 175.380 176.094 0.071 0.000 1.016 39 V CA -0.273 62.190 62.300 0.271 0.000 0.840 39 V CB 1.351 33.341 31.823 0.278 0.000 0.994 39 V HN 0.751 nan 8.190 nan 0.000 0.431 44 T N 1.644 116.188 114.554 -0.016 0.000 2.770 44 T HA 0.512 4.862 4.350 -0.000 0.000 0.323 44 T C -0.754 173.999 174.700 0.089 0.000 1.683 44 T CA -0.183 61.937 62.100 0.033 0.000 1.024 44 T CB 1.461 70.335 68.868 0.011 0.000 1.557 44 T HN 0.826 nan 8.240 nan 0.000 0.494 45 T N 2.670 117.252 114.554 0.047 0.000 2.940 45 T HA 0.501 4.851 4.350 -0.000 0.000 0.309 45 T C -0.232 174.497 174.700 0.048 0.000 1.056 45 T CA 0.351 62.471 62.100 0.034 0.000 1.137 45 T CB 0.506 69.370 68.868 -0.007 0.000 0.976 45 T HN 0.703 nan 8.240 nan 0.000 0.547 46 S N 2.096 117.827 115.700 0.052 0.000 2.547 46 S HA 0.730 5.200 4.470 -0.000 0.000 0.270 46 S C -1.707 172.915 174.600 0.037 0.000 1.150 46 S CA -0.837 57.398 58.200 0.057 0.000 0.850 46 S CB 0.823 64.087 63.200 0.106 0.000 1.118 46 S HN 0.590 nan 8.310 nan 0.000 0.461 47 I N 2.142 122.729 120.570 0.029 0.000 2.644 47 I HA 0.657 4.827 4.170 -0.000 0.000 0.291 47 I C 0.030 176.162 176.117 0.024 0.000 1.180 47 I CA -0.578 60.731 61.300 0.014 0.000 1.040 47 I CB 2.341 40.335 38.000 -0.009 0.000 1.255 47 I HN 0.810 nan 8.210 nan 0.000 0.422 48 G N 5.146 113.963 108.800 0.028 0.000 2.718 48 G HA2 0.765 4.725 3.960 -0.000 0.000 0.295 48 G HA3 0.765 4.725 3.960 -0.000 0.000 0.295 48 G C -1.642 173.289 174.900 0.051 0.000 1.421 48 G CA -0.721 44.407 45.100 0.047 0.000 0.902 48 G HN 0.501 nan 8.290 nan 0.000 0.501 49 R N -0.453 120.092 120.500 0.074 0.000 2.698 49 R HA 0.759 5.099 4.340 -0.000 0.000 0.275 49 R C -1.187 175.166 176.300 0.088 0.000 1.001 49 R CA -0.969 55.194 56.100 0.105 0.000 0.896 49 R CB 2.643 33.007 30.300 0.106 0.000 1.218 49 R HN 0.842 nan 8.270 nan 0.000 0.462 50 A N 3.635 126.489 122.820 0.055 0.000 2.353 50 A HA 0.656 4.976 4.320 -0.000 0.000 0.299 50 A C -0.890 176.627 177.584 -0.112 0.000 1.089 50 A CA -0.688 51.295 52.037 -0.090 0.000 0.736 50 A CB 0.943 19.885 19.000 -0.097 0.000 1.195 50 A HN 0.555 nan 8.150 nan 0.000 0.447 51 L N 1.341 122.475 121.223 -0.149 0.000 2.333 51 L HA 0.489 4.829 4.340 -0.000 0.000 0.269 51 L C -0.409 176.450 176.870 -0.018 0.000 1.010 51 L CA -1.102 53.670 54.840 -0.114 0.000 0.818 51 L CB 1.452 43.427 42.059 -0.140 0.000 1.306 51 L HN 0.756 nan 8.230 nan 0.000 0.430 52 Y N 0.996 121.269 120.300 -0.044 0.000 2.425 52 Y HA 0.188 4.738 4.550 -0.000 0.000 0.331 52 Y C 1.114 176.911 175.900 -0.172 0.000 1.157 52 Y CA 0.000 58.012 58.100 -0.147 0.000 1.372 52 Y CB 1.539 39.791 38.460 -0.346 0.000 1.253 52 Y HN 0.712 nan 8.280 nan 0.000 0.536 53 A N 5.111 127.485 122.820 -0.744 0.000 2.024 53 A HA 0.114 4.434 4.320 -0.000 0.000 0.220 53 A C 1.097 178.366 177.584 -0.525 0.000 1.164 53 A CA 1.273 52.969 52.037 -0.569 0.000 0.643 53 A CB -0.910 17.803 19.000 -0.479 0.000 0.806 53 A HN 0.886 nan 8.150 nan 0.000 0.451 54 A N -0.073 122.293 122.820 -0.758 0.000 2.304 54 A HA 0.648 4.968 4.320 -0.000 0.000 0.323 54 A C -2.712 174.865 177.584 -0.012 0.000 1.195 54 A CA -1.791 50.072 52.037 -0.290 0.000 0.826 54 A CB 0.469 19.366 19.000 -0.172 0.000 1.184 54 A HN 0.151 nan 8.150 nan 0.000 0.496 55 P HA 0.384 nan 4.420 nan 0.000 0.272 55 P C -0.810 176.699 177.300 0.348 0.000 1.230 55 P CA 0.137 63.337 63.100 0.167 0.000 0.788 55 P CB 0.507 32.293 31.700 0.143 0.000 0.949 56 I N 0.844 121.604 120.570 0.316 0.000 2.569 56 I HA 0.276 4.446 4.170 -0.000 0.000 0.296 56 I C 0.216 176.287 176.117 -0.077 0.000 1.028 56 I CA -0.857 60.564 61.300 0.201 0.000 1.082 56 I CB 2.050 40.109 38.000 0.098 0.000 1.264 56 I HN 0.240 nan 8.210 nan 0.000 0.429 57 Q N 4.345 123.851 119.800 -0.490 0.000 2.361 57 Q HA 0.224 4.564 4.340 -0.000 0.000 0.250 57 Q C 0.260 176.009 176.000 -0.418 0.000 1.023 57 Q CA -0.164 55.025 55.803 -1.024 0.000 0.915 57 Q CB 0.925 28.853 28.738 -1.350 0.000 1.238 57 Q HN 0.645 nan 8.270 nan 0.000 0.451 58 I N 5.640 126.038 120.570 -0.286 0.000 3.226 58 I HA 0.103 4.273 4.170 -0.000 0.000 0.277 58 I C -0.541 175.677 176.117 0.167 0.000 1.243 58 I CA 0.504 61.807 61.300 0.005 0.000 1.459 58 I CB 0.267 38.320 38.000 0.087 0.000 1.093 58 I HN 0.633 nan 8.210 nan 0.000 0.453 59 W N -0.815 120.381 121.300 -0.174 0.000 3.275 59 W HA 0.397 5.056 4.660 -0.000 0.000 0.306 59 W C -1.895 174.531 176.519 -0.156 0.000 1.259 59 W CA -1.252 56.026 57.345 -0.111 0.000 1.194 59 W CB 0.304 29.736 29.460 -0.047 0.000 1.375 59 W HN -0.186 nan 8.180 nan 0.000 0.564 60 D N 1.140 121.579 120.400 0.065 0.000 2.308 60 D HA 0.350 4.990 4.640 -0.000 0.000 0.242 60 D C 1.144 177.491 176.300 0.079 0.000 1.059 60 D CA -0.182 53.760 54.000 -0.096 0.000 0.830 60 D CB 2.230 43.012 40.800 -0.031 0.000 1.161 60 D HN 0.348 nan 8.370 nan 0.000 0.494 61 S N 2.989 118.623 115.700 -0.110 0.000 2.461 61 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 61 S C 1.910 176.576 174.600 0.110 0.000 1.005 61 S CA 0.230 58.496 58.200 0.110 0.000 0.942 61 S CB -0.288 62.898 63.200 -0.024 0.000 0.776 61 S HN 0.605 nan 8.310 nan 0.000 0.514 62 I N 2.557 123.156 120.570 0.050 0.000 2.162 62 I HA -0.122 4.048 4.170 -0.000 0.000 0.238 62 I C 2.973 179.128 176.117 0.063 0.000 1.076 62 I CA 1.667 62.997 61.300 0.050 0.000 1.353 62 I CB -0.788 37.230 38.000 0.030 0.000 1.063 62 I HN 0.501 nan 8.210 nan 0.000 0.408 63 T N -2.313 112.281 114.554 0.065 0.000 3.057 63 T HA 0.264 4.614 4.350 -0.000 0.000 0.254 63 T C 1.635 176.386 174.700 0.085 0.000 1.094 63 T CA 0.569 62.707 62.100 0.064 0.000 1.088 63 T CB 0.532 69.430 68.868 0.050 0.000 0.934 63 T HN 0.564 nan 8.240 nan 0.000 0.497 64 G N 1.631 110.512 108.800 0.136 0.000 2.199 64 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.254 64 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.254 64 G C 0.093 175.079 174.900 0.145 0.000 0.982 64 G CA 0.149 45.341 45.100 0.152 0.000 0.632 64 G HN 0.668 nan 8.290 nan 0.000 0.529 65 K N 0.265 120.742 120.400 0.129 0.000 2.436 65 K HA 0.421 4.741 4.320 -0.000 0.000 0.275 65 K C 0.238 176.939 176.600 0.169 0.000 0.999 65 K CA 0.202 56.555 56.287 0.111 0.000 0.980 65 K CB 1.339 33.885 32.500 0.078 0.000 0.919 65 K HN 0.115 nan 8.250 nan 0.000 0.484 66 V N 1.752 121.750 119.914 0.140 0.000 2.628 66 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 66 V C -0.130 176.070 176.094 0.177 0.000 1.045 66 V CA -1.123 61.291 62.300 0.190 0.000 0.905 66 V CB 1.683 33.599 31.823 0.156 0.000 0.997 66 V HN 0.909 nan 8.190 nan 0.000 0.436 67 A N 2.852 125.802 122.820 0.217 0.000 2.354 67 A HA 0.692 5.012 4.320 -0.000 0.000 0.269 67 A C 0.296 178.057 177.584 0.296 0.000 1.109 67 A CA -0.141 52.018 52.037 0.203 0.000 0.800 67 A CB 0.539 19.648 19.000 0.181 0.000 1.045 67 A HN 0.741 nan 8.150 nan 0.000 0.489 68 S N 0.369 116.178 115.700 0.182 0.000 2.525 68 S HA 0.772 5.242 4.470 -0.000 0.000 0.290 68 S C -0.706 173.982 174.600 0.146 0.000 1.152 68 S CA -0.259 58.010 58.200 0.115 0.000 1.072 68 S CB 0.538 63.715 63.200 -0.039 0.000 1.027 68 S HN 0.781 nan 8.310 nan 0.000 0.500 69 F N -0.009 119.969 119.950 0.047 0.000 2.643 69 F HA 0.947 5.474 4.527 -0.000 0.000 0.314 69 F C -0.795 174.901 175.800 -0.173 0.000 1.096 69 F CA -1.403 56.497 58.000 -0.168 0.000 0.953 69 F CB 0.946 39.818 39.000 -0.213 0.000 1.345 69 F HN 0.609 nan 8.300 nan 0.000 0.468 70 A N 1.109 123.871 122.820 -0.096 0.000 2.520 70 A HA 0.766 5.086 4.320 -0.000 0.000 0.298 70 A C -1.212 176.292 177.584 -0.132 0.000 1.051 70 A CA -0.533 51.457 52.037 -0.078 0.000 0.690 70 A CB 1.685 20.637 19.000 -0.079 0.000 1.281 70 A HN 1.139 nan 8.150 nan 0.000 0.402 71 T N 0.042 114.631 114.554 0.058 0.000 2.900 71 T HA 0.733 5.083 4.350 -0.000 0.000 0.303 71 T C -1.178 173.669 174.700 0.244 0.000 1.142 71 T CA -0.179 62.015 62.100 0.156 0.000 1.007 71 T CB 1.514 70.576 68.868 0.322 0.000 1.156 71 T HN 1.375 nan 8.240 nan 0.000 0.490 72 S N 2.602 118.555 115.700 0.421 0.000 2.575 72 S HA 0.857 5.327 4.470 -0.000 0.000 0.278 72 S C -1.584 173.343 174.600 0.544 0.000 1.139 72 S CA -0.704 57.677 58.200 0.303 0.000 0.954 72 S CB 0.330 63.667 63.200 0.229 0.000 1.054 72 S HN 0.643 nan 8.310 nan 0.000 0.483 73 F N 0.620 120.758 119.950 0.315 0.000 2.668 73 F HA 0.830 5.357 4.527 -0.000 0.000 0.309 73 F C -0.725 175.205 175.800 0.216 0.000 1.117 73 F CA -0.885 57.313 58.000 0.330 0.000 0.951 73 F CB 1.213 40.422 39.000 0.348 0.000 1.323 73 F HN 0.307 nan 8.300 nan 0.000 0.451 74 S N 1.849 117.785 115.700 0.394 0.000 2.502 74 S HA 0.804 5.274 4.470 -0.000 0.000 0.304 74 S C -1.246 173.560 174.600 0.344 0.000 1.097 74 S CA -0.615 57.721 58.200 0.225 0.000 1.045 74 S CB 1.279 64.559 63.200 0.133 0.000 1.019 74 S HN 0.720 nan 8.310 nan 0.000 0.481 75 F N 0.427 120.429 119.950 0.086 0.000 2.629 75 F HA 0.938 5.465 4.527 -0.000 0.000 0.316 75 F C -1.434 174.434 175.800 0.114 0.000 1.081 75 F CA -1.198 56.847 58.000 0.075 0.000 0.954 75 F CB 0.875 39.892 39.000 0.029 0.000 1.337 75 F HN 0.270 nan 8.300 nan 0.000 0.474 76 V N 2.108 122.146 119.914 0.207 0.000 2.709 76 V HA 0.613 4.732 4.120 -0.000 0.000 0.308 76 V C -1.143 175.128 176.094 0.295 0.000 1.062 76 V CA -0.830 61.560 62.300 0.150 0.000 0.901 76 V CB 1.866 33.757 31.823 0.113 0.000 1.003 76 V HN 0.792 nan 8.190 nan 0.000 0.425 77 V N 4.566 124.699 119.914 0.365 0.000 2.357 77 V HA 0.412 4.532 4.120 -0.000 0.000 0.281 77 V C -0.115 176.203 176.094 0.373 0.000 1.015 77 V CA -0.688 61.840 62.300 0.379 0.000 0.827 77 V CB 1.452 33.643 31.823 0.613 0.000 1.018 77 V HN 0.827 nan 8.190 nan 0.000 0.432 78 K N 4.015 124.513 120.400 0.163 0.000 2.316 78 K HA 0.763 5.083 4.320 -0.000 0.000 0.267 78 K C -0.083 176.592 176.600 0.124 0.000 1.025 78 K CA -0.309 56.073 56.287 0.158 0.000 0.896 78 K CB 1.314 33.874 32.500 0.101 0.000 1.124 78 K HN 0.729 nan 8.250 nan 0.000 0.451 79 A N 3.741 126.705 122.820 0.239 0.000 2.310 79 A HA 0.207 4.527 4.320 -0.000 0.000 0.299 79 A C 0.267 177.964 177.584 0.187 0.000 1.147 79 A CA -0.606 51.542 52.037 0.186 0.000 0.818 79 A CB 0.628 19.790 19.000 0.269 0.000 1.096 79 A HN 0.881 nan 8.150 nan 0.000 0.495 80 D N 1.158 121.680 120.400 0.204 0.000 2.077 80 D HA -0.059 4.581 4.640 -0.000 0.000 0.196 80 D C 0.876 177.254 176.300 0.130 0.000 0.986 80 D CA 1.500 55.605 54.000 0.176 0.000 0.829 80 D CB 0.059 40.976 40.800 0.194 0.000 0.983 80 D HN 0.626 nan 8.370 nan 0.000 0.453 81 K N 0.108 120.587 120.400 0.132 0.000 2.761 81 K HA 0.202 4.522 4.320 -0.000 0.000 0.286 81 K C 1.649 178.333 176.600 0.139 0.000 1.019 81 K CA 0.061 56.414 56.287 0.110 0.000 1.070 81 K CB 0.301 32.859 32.500 0.096 0.000 1.387 81 K HN -0.044 nan 8.250 nan 0.000 0.509 82 S N -0.533 115.246 115.700 0.132 0.000 2.489 82 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 82 S C -0.048 174.722 174.600 0.284 0.000 0.995 82 S CA 0.652 58.956 58.200 0.172 0.000 0.934 82 S CB 0.005 63.278 63.200 0.122 0.000 0.771 82 S HN 0.465 nan 8.310 nan 0.000 0.522 83 D N -1.096 119.423 120.400 0.197 0.000 2.547 83 D HA 0.771 5.411 4.640 -0.000 0.000 0.231 83 D C -0.199 176.129 176.300 0.047 0.000 1.099 83 D CA -0.085 53.989 54.000 0.123 0.000 0.901 83 D CB 2.052 42.903 40.800 0.085 0.000 1.478 83 D HN 0.305 nan 8.370 nan 0.000 0.471 84 G N -0.838 107.915 108.800 -0.078 0.000 2.687 84 G HA2 0.645 4.604 3.960 -0.000 0.000 0.291 84 G HA3 0.645 4.604 3.960 -0.000 0.000 0.291 84 G C -1.392 173.479 174.900 -0.050 0.000 1.420 84 G CA -0.589 44.469 45.100 -0.069 0.000 0.796 84 G HN 0.701 nan 8.290 nan 0.000 0.485 85 V N -2.780 117.127 119.914 -0.011 0.000 3.114 85 V HA 0.773 4.893 4.120 -0.000 0.000 0.308 85 V C -0.438 175.753 176.094 0.162 0.000 1.168 85 V CA -0.666 61.666 62.300 0.053 0.000 1.015 85 V CB 2.071 33.826 31.823 -0.113 0.000 1.050 85 V HN 0.630 nan 8.190 nan 0.000 0.433 86 D N 0.617 121.151 120.400 0.223 0.000 2.455 86 D HA 0.565 5.205 4.640 -0.000 0.000 0.228 86 D C 0.649 177.211 176.300 0.437 0.000 1.070 86 D CA 1.385 55.518 54.000 0.222 0.000 0.881 86 D CB 1.181 42.029 40.800 0.080 0.000 1.087 86 D HN 1.374 nan 8.370 nan 0.000 0.498 87 G N -0.172 108.842 108.800 0.357 0.000 2.369 87 G HA2 0.307 4.267 3.960 -0.000 0.000 0.293 87 G HA3 0.307 4.267 3.960 -0.000 0.000 0.293 87 G C -2.276 172.505 174.900 -0.199 0.000 1.301 87 G CA -0.860 44.423 45.100 0.306 0.000 0.913 87 G HN 0.154 nan 8.290 nan 0.000 0.540 88 L N -0.228 120.846 121.223 -0.249 0.000 2.350 88 L HA 1.024 5.364 4.340 -0.000 0.000 0.260 88 L C -0.147 176.491 176.870 -0.386 0.000 1.015 88 L CA 0.071 54.726 54.840 -0.309 0.000 0.821 88 L CB 2.054 44.014 42.059 -0.166 0.000 1.370 88 L HN 2.162 nan 8.230 nan 0.000 0.416 89 A N 2.612 125.281 122.820 -0.252 0.000 2.549 89 A HA 0.691 5.011 4.320 -0.000 0.000 0.297 89 A C -1.916 175.743 177.584 0.126 0.000 1.061 89 A CA -0.402 51.551 52.037 -0.139 0.000 0.690 89 A CB 1.059 19.838 19.000 -0.367 0.000 1.287 89 A HN 0.695 nan 8.150 nan 0.000 0.402 90 F N 2.941 122.910 119.950 0.032 0.000 2.436 90 F HA 0.804 5.331 4.527 -0.000 0.000 0.340 90 F C -0.880 174.921 175.800 0.002 0.000 1.113 90 F CA -1.225 56.675 58.000 -0.166 0.000 1.022 90 F CB 0.956 39.886 39.000 -0.117 0.000 1.128 90 F HN 0.643 nan 8.300 nan 0.000 0.466 91 F N 4.338 123.586 119.950 -1.169 0.000 2.662 91 F HA 0.824 5.351 4.527 -0.000 0.000 0.312 91 F C -2.503 172.826 175.800 -0.785 0.000 1.113 91 F CA -1.747 55.797 58.000 -0.760 0.000 0.951 91 F CB 1.138 39.879 39.000 -0.431 0.000 1.344 91 F HN 0.256 nan 8.300 nan 0.000 0.462 92 L N 2.348 123.388 121.223 -0.305 0.000 2.356 92 L HA 0.914 5.254 4.340 -0.000 0.000 0.277 92 L C -0.276 176.587 176.870 -0.012 0.000 0.996 92 L CA -0.455 54.221 54.840 -0.273 0.000 0.822 92 L CB 1.472 43.412 42.059 -0.197 0.000 1.256 92 L HN 1.113 nan 8.230 nan 0.000 0.413 93 A N 3.702 126.522 122.820 0.000 0.000 2.569 93 A HA 0.981 5.301 4.320 -0.000 0.000 0.290 93 A C -2.892 174.710 177.584 0.030 0.000 1.136 93 A CA -1.800 50.277 52.037 0.066 0.000 0.710 93 A CB 1.394 20.493 19.000 0.165 0.000 1.303 93 A HN 0.422 nan 8.150 nan 0.000 0.413 94 P HA 0.247 nan 4.420 nan 0.000 0.266 94 P C -0.103 177.217 177.300 0.033 0.000 1.193 94 P CA 0.592 63.718 63.100 0.043 0.000 0.770 94 P CB 0.430 32.151 31.700 0.035 0.000 0.836 95 A N 3.835 126.687 122.820 0.052 0.000 2.580 95 A HA -0.043 4.277 4.320 -0.000 0.000 0.244 95 A C 0.807 178.387 177.584 -0.007 0.000 1.045 95 A CA 0.262 52.318 52.037 0.032 0.000 0.761 95 A CB -1.060 17.975 19.000 0.059 0.000 0.962 95 A HN 0.761 nan 8.150 nan 0.000 0.512 96 N N 0.319 119.003 118.700 -0.026 0.000 2.735 96 N HA -0.156 4.584 4.740 -0.000 0.000 0.248 96 N C 0.175 175.671 175.510 -0.023 0.000 1.083 96 N CA 1.258 54.285 53.050 -0.038 0.000 0.703 96 N CB -1.507 36.947 38.487 -0.054 0.000 1.005 96 N HN 0.912 nan 8.380 nan 0.000 0.550 97 S N -0.049 115.646 115.700 -0.007 0.000 2.562 97 S HA 0.136 4.606 4.470 -0.000 0.000 0.281 97 S C 0.394 174.987 174.600 -0.012 0.000 1.333 97 S CA -0.051 58.145 58.200 -0.006 0.000 1.052 97 S CB 0.853 64.060 63.200 0.011 0.000 0.884 97 S HN 0.137 nan 8.310 nan 0.000 0.506 98 Q N 2.456 122.238 119.800 -0.029 0.000 2.241 98 Q HA 0.457 4.797 4.340 -0.000 0.000 0.262 98 Q C -0.106 175.859 176.000 -0.058 0.000 1.014 98 Q CA -0.742 55.041 55.803 -0.033 0.000 0.885 98 Q CB 1.193 29.913 28.738 -0.029 0.000 1.311 98 Q HN 0.755 nan 8.270 nan 0.000 0.461 99 I N 2.926 123.462 120.570 -0.057 0.000 2.598 99 I HA 0.027 4.197 4.170 -0.000 0.000 0.284 99 I C -1.804 174.269 176.117 -0.073 0.000 1.140 99 I CA -1.315 59.935 61.300 -0.084 0.000 1.420 99 I CB 0.041 38.004 38.000 -0.061 0.000 1.387 99 I HN 0.197 nan 8.210 nan 0.000 0.553 100 P HA 0.069 nan 4.420 nan 0.000 0.269 100 P C -0.680 176.593 177.300 -0.044 0.000 1.215 100 P CA -0.190 62.871 63.100 -0.066 0.000 0.780 100 P CB 0.460 32.113 31.700 -0.078 0.000 0.898 101 S N 1.010 116.692 115.700 -0.029 0.000 2.564 101 S HA 0.391 4.861 4.470 -0.000 0.000 0.278 101 S C 1.286 175.877 174.600 -0.015 0.000 1.333 101 S CA 0.529 58.718 58.200 -0.019 0.000 1.048 101 S CB 0.070 63.262 63.200 -0.013 0.000 0.900 101 S HN 0.926 nan 8.310 nan 0.000 0.505 102 G N 1.828 110.621 108.800 -0.012 0.000 2.198 102 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 102 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 102 G C 0.162 175.058 174.900 -0.007 0.000 1.025 102 G CA 0.434 45.531 45.100 -0.005 0.000 0.769 102 G HN 0.787 nan 8.290 nan 0.000 0.507 103 S N -0.664 115.024 115.700 -0.020 0.000 2.632 103 S HA 0.800 5.270 4.470 -0.000 0.000 0.267 103 S C 0.719 175.302 174.600 -0.027 0.000 1.276 103 S CA 0.678 58.861 58.200 -0.027 0.000 0.998 103 S CB 1.043 64.210 63.200 -0.055 0.000 0.953 103 S HN 1.704 nan 8.310 nan 0.000 0.547 104 S N 1.517 117.197 115.700 -0.033 0.000 2.667 104 S HA 0.744 5.214 4.470 -0.000 0.000 0.292 104 S C 0.896 175.444 174.600 -0.087 0.000 1.126 104 S CA -0.335 57.837 58.200 -0.046 0.000 0.881 104 S CB 1.054 64.244 63.200 -0.017 0.000 1.132 104 S HN 0.958 nan 8.310 nan 0.000 0.492 105 A N 1.118 123.875 122.820 -0.104 0.000 1.940 105 A HA 0.137 4.457 4.320 -0.000 0.000 0.219 105 A C 2.052 179.481 177.584 -0.259 0.000 1.176 105 A CA 1.868 53.828 52.037 -0.128 0.000 0.631 105 A CB -1.714 17.218 19.000 -0.113 0.000 0.814 105 A HN 1.346 nan 8.150 nan 0.000 0.446 106 G N -1.354 107.316 108.800 -0.217 0.000 2.559 106 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.216 106 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.216 106 G C 1.241 175.868 174.900 -0.455 0.000 1.126 106 G CA 0.879 45.840 45.100 -0.232 0.000 0.778 106 G HN 0.514 nan 8.290 nan 0.000 0.543 107 M N -0.521 118.853 119.600 -0.375 0.000 2.346 107 M HA 0.314 4.793 4.480 -0.000 0.000 0.280 107 M C 0.037 176.232 176.300 -0.175 0.000 1.075 107 M CA -0.409 54.746 55.300 -0.241 0.000 0.989 107 M CB 0.551 33.139 32.600 -0.022 0.000 1.447 107 M HN 0.100 nan 8.290 nan 0.000 0.511 108 F N 0.999 120.948 119.950 -0.001 0.000 3.100 108 F HA -0.251 4.276 4.527 -0.000 0.000 0.284 108 F C 1.268 176.949 175.800 -0.198 0.000 0.875 108 F CA 0.967 58.907 58.000 -0.100 0.000 1.039 108 F CB -2.804 36.134 39.000 -0.103 0.000 1.111 108 F HN 0.540 nan 8.300 nan 0.000 0.575 109 G N -0.535 108.220 108.800 -0.075 0.000 2.203 109 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.263 109 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.263 109 G C 0.767 175.487 174.900 -0.300 0.000 1.012 109 G CA 0.488 45.500 45.100 -0.147 0.000 0.749 109 G HN 0.607 nan 8.290 nan 0.000 0.512 110 L N -2.386 118.599 121.223 -0.396 0.000 2.642 110 L HA 0.474 4.814 4.340 -0.000 0.000 0.233 110 L C 0.485 176.779 176.870 -0.961 0.000 1.077 110 L CA 0.140 54.498 54.840 -0.803 0.000 0.879 110 L CB 0.249 41.664 42.059 -1.074 0.000 1.151 110 L HN 0.155 nan 8.230 nan 0.000 0.495 111 F N -2.068 117.788 119.950 -0.158 0.000 2.576 111 F HA 0.340 4.867 4.527 -0.000 0.000 0.313 111 F C 1.116 176.842 175.800 -0.123 0.000 1.078 111 F CA -0.507 57.406 58.000 -0.146 0.000 0.921 111 F CB 1.778 40.667 39.000 -0.184 0.000 1.232 111 F HN -0.433 nan 8.300 nan 0.000 0.459 112 S N -0.146 115.612 115.700 0.096 0.000 2.478 112 S HA 0.111 4.581 4.470 -0.000 0.000 0.222 112 S C 0.367 174.980 174.600 0.021 0.000 1.008 112 S CA 0.821 59.041 58.200 0.032 0.000 0.928 112 S CB -0.038 63.173 63.200 0.020 0.000 0.781 112 S HN 0.728 nan 8.310 nan 0.000 0.518 113 S N -0.579 115.127 115.700 0.010 0.000 2.727 113 S HA 0.370 4.840 4.470 -0.000 0.000 0.278 113 S C 0.255 174.739 174.600 -0.194 0.000 1.186 113 S CA 0.019 58.186 58.200 -0.055 0.000 0.836 113 S CB 1.071 64.250 63.200 -0.036 0.000 1.186 113 S HN 0.143 nan 8.310 nan 0.000 0.499 114 S N -0.405 115.161 115.700 -0.224 0.000 2.605 114 S HA 0.252 4.721 4.470 -0.000 0.000 0.217 114 S C -0.143 174.283 174.600 -0.289 0.000 0.958 114 S CA -0.362 57.601 58.200 -0.394 0.000 0.919 114 S CB -0.627 62.398 63.200 -0.292 0.000 0.780 114 S HN 0.638 nan 8.310 nan 0.000 0.507 115 D N 2.323 122.610 120.400 -0.189 0.000 2.358 115 D HA 0.148 4.788 4.640 -0.000 0.000 0.244 115 D C -0.369 175.826 176.300 -0.175 0.000 1.163 115 D CA 0.142 54.061 54.000 -0.136 0.000 0.945 115 D CB 1.173 41.929 40.800 -0.074 0.000 1.152 115 D HN 0.195 nan 8.370 nan 0.000 0.451 116 S N 0.588 116.213 115.700 -0.126 0.000 3.158 116 S HA 0.116 4.586 4.470 -0.000 0.000 0.215 116 S C -0.306 174.261 174.600 -0.056 0.000 1.359 116 S CA -0.728 57.403 58.200 -0.116 0.000 0.974 116 S CB -0.423 62.719 63.200 -0.097 0.000 1.336 116 S HN 0.141 nan 8.310 nan 0.000 0.488 117 K N 1.688 122.067 120.400 -0.034 0.000 2.234 117 K HA 0.175 4.495 4.320 -0.000 0.000 0.282 117 K C 1.369 177.981 176.600 0.020 0.000 1.039 117 K CA -0.224 56.062 56.287 -0.001 0.000 0.928 117 K CB 1.026 33.533 32.500 0.011 0.000 1.039 117 K HN 0.579 nan 8.250 nan 0.000 0.470 118 S N 0.525 116.236 115.700 0.018 0.000 2.474 118 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 118 S C 1.663 176.286 174.600 0.039 0.000 0.997 118 S CA 1.205 59.422 58.200 0.027 0.000 0.949 118 S CB -0.217 62.995 63.200 0.020 0.000 0.766 118 S HN 0.615 nan 8.310 nan 0.000 0.517 119 S N 1.484 117.206 115.700 0.037 0.000 2.561 119 S HA 0.069 4.539 4.470 -0.000 0.000 0.225 119 S C 1.326 175.953 174.600 0.045 0.000 0.977 119 S CA 0.435 58.658 58.200 0.039 0.000 0.926 119 S CB -0.821 62.397 63.200 0.029 0.000 0.769 119 S HN 0.705 nan 8.310 nan 0.000 0.533 120 N N 1.633 120.370 118.700 0.063 0.000 2.142 120 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 120 N C -0.198 175.343 175.510 0.053 0.000 1.023 120 N CA 0.783 53.880 53.050 0.077 0.000 0.852 120 N CB -0.296 38.303 38.487 0.188 0.000 0.998 120 N HN 0.418 nan 8.380 nan 0.000 0.424 121 Q N 0.029 119.870 119.800 0.068 0.000 2.452 121 Q HA -0.168 4.172 4.340 -0.000 0.000 0.318 121 Q C -1.250 174.782 176.000 0.053 0.000 1.386 121 Q CA 0.422 56.264 55.803 0.064 0.000 0.872 121 Q CB -1.515 27.262 28.738 0.064 0.000 1.151 121 Q HN 0.506 nan 8.270 nan 0.000 0.417 122 I N 0.907 121.520 120.570 0.072 0.000 2.533 122 I HA 0.512 4.682 4.170 -0.000 0.000 0.290 122 I C -0.081 176.098 176.117 0.103 0.000 1.056 122 I CA -0.910 60.420 61.300 0.049 0.000 1.057 122 I CB 1.774 39.720 38.000 -0.090 0.000 1.240 122 I HN 0.106 nan 8.210 nan 0.000 0.423 123 I N 5.413 126.031 120.570 0.080 0.000 2.436 123 I HA 0.717 4.887 4.170 -0.000 0.000 0.289 123 I C -0.288 175.891 176.117 0.104 0.000 1.010 123 I CA -0.349 61.010 61.300 0.097 0.000 1.098 123 I CB 1.953 39.997 38.000 0.074 0.000 1.266 123 I HN 0.626 nan 8.210 nan 0.000 0.434 124 A N 5.517 128.416 122.820 0.131 0.000 2.539 124 A HA 0.833 5.153 4.320 -0.000 0.000 0.296 124 A C -1.440 176.213 177.584 0.114 0.000 1.073 124 A CA -0.527 51.584 52.037 0.124 0.000 0.700 124 A CB 2.047 21.104 19.000 0.094 0.000 1.296 124 A HN 0.346 nan 8.150 nan 0.000 0.405 125 V N 2.409 122.390 119.914 0.111 0.000 2.350 125 V HA 0.394 4.513 4.120 -0.000 0.000 0.285 125 V C -0.120 175.805 176.094 -0.282 0.000 1.014 125 V CA -0.359 61.922 62.300 -0.032 0.000 0.831 125 V CB 1.002 32.881 31.823 0.093 0.000 1.000 125 V HN 0.994 nan 8.190 nan 0.000 0.433 126 E N 4.100 124.065 120.200 -0.392 0.000 2.214 126 E HA 0.632 4.982 4.350 -0.000 0.000 0.274 126 E C -1.476 174.622 176.600 -0.837 0.000 0.977 126 E CA -0.689 55.395 56.400 -0.526 0.000 0.827 126 E CB 1.554 31.115 29.700 -0.232 0.000 1.130 126 E HN 0.430 nan 8.360 nan 0.000 0.394 127 F N 1.576 121.288 119.950 -0.396 0.000 2.453 127 F HA 0.208 4.735 4.527 -0.000 0.000 0.358 127 F C -0.230 175.506 175.800 -0.107 0.000 1.129 127 F CA -0.959 56.732 58.000 -0.516 0.000 1.200 127 F CB 0.956 39.489 39.000 -0.780 0.000 1.431 127 F HN 0.442 nan 8.300 nan 0.000 0.503 128 D N 1.511 121.949 120.400 0.064 0.000 2.336 128 D HA 0.086 4.726 4.640 -0.000 0.000 0.249 128 D C 1.244 177.752 176.300 0.348 0.000 1.213 128 D CA 0.256 54.369 54.000 0.188 0.000 0.870 128 D CB 1.352 41.983 40.800 -0.281 0.000 1.076 128 D HN 0.554 nan 8.370 nan 0.000 0.483 129 T N 1.070 115.864 114.554 0.400 0.000 3.037 129 T HA 0.003 4.353 4.350 -0.000 0.000 0.252 129 T C 0.692 175.556 174.700 0.273 0.000 1.073 129 T CA 0.084 62.318 62.100 0.223 0.000 1.091 129 T CB -0.063 68.793 68.868 -0.020 0.000 0.935 129 T HN 0.338 nan 8.240 nan 0.000 0.488 130 Y N 2.198 122.608 120.300 0.184 0.000 2.331 130 Y HA 0.486 5.036 4.550 -0.000 0.000 0.338 130 Y C -0.457 175.549 175.900 0.177 0.000 0.992 130 Y CA -2.653 55.480 58.100 0.055 0.000 1.121 130 Y CB 1.132 39.584 38.460 -0.012 0.000 1.184 130 Y HN 0.220 nan 8.280 nan 0.000 0.469 131 F N 2.361 121.977 119.950 -0.557 0.000 2.815 131 F HA 0.551 5.078 4.527 -0.000 0.000 0.323 131 F C 0.593 175.982 175.800 -0.684 0.000 1.151 131 F CA -0.990 56.745 58.000 -0.441 0.000 1.191 131 F CB -0.319 38.592 39.000 -0.149 0.000 1.069 131 F HN 0.609 nan 8.300 nan 0.000 0.514 132 G N 1.697 109.552 108.800 -1.576 0.000 2.254 132 G HA2 0.033 3.993 3.960 -0.000 0.000 0.253 132 G HA3 0.033 3.993 3.960 -0.000 0.000 0.253 132 G C 0.633 175.281 174.900 -0.419 0.000 1.246 132 G CA -0.280 44.282 45.100 -0.897 0.000 0.946 132 G HN 0.354 nan 8.290 nan 0.000 0.474 133 K N 2.097 122.344 120.400 -0.256 0.000 2.360 133 K HA -0.012 4.308 4.320 -0.000 0.000 0.201 133 K C 2.602 179.091 176.600 -0.186 0.000 1.046 133 K CA 1.274 57.437 56.287 -0.208 0.000 0.945 133 K CB 0.067 32.485 32.500 -0.137 0.000 0.750 133 K HN 0.562 nan 8.250 nan 0.000 0.464 134 A N -0.436 122.297 122.820 -0.144 0.000 1.858 134 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 134 A C 1.616 179.028 177.584 -0.286 0.000 1.190 134 A CA 1.433 53.347 52.037 -0.205 0.000 0.617 134 A CB -0.553 18.336 19.000 -0.185 0.000 0.827 134 A HN 0.360 nan 8.150 nan 0.000 0.443 135 Y N -1.138 119.148 120.300 -0.022 0.000 2.507 135 Y HA 0.199 4.749 4.550 -0.000 0.000 0.263 135 Y C 0.504 176.226 175.900 -0.297 0.000 1.093 135 Y CA 0.447 58.522 58.100 -0.043 0.000 1.285 135 Y CB 0.243 38.736 38.460 0.055 0.000 1.115 135 Y HN 0.315 nan 8.280 nan 0.000 0.533 136 N N 1.816 120.288 118.700 -0.380 0.000 2.813 136 N HA 0.129 4.869 4.740 -0.000 0.000 0.282 136 N C -2.307 172.498 175.510 -1.175 0.000 1.748 136 N CA -1.137 51.118 53.050 -1.325 0.000 0.860 136 N CB 0.869 38.854 38.487 -0.837 0.000 1.204 136 N HN 0.026 nan 8.380 nan 0.000 0.490 137 P HA -0.153 nan 4.420 nan 0.000 0.223 137 P C 0.691 177.838 177.300 -0.255 0.000 1.144 137 P CA 1.013 63.886 63.100 -0.378 0.000 0.783 137 P CB -0.059 31.540 31.700 -0.169 0.000 0.771 138 W N -0.287 121.000 121.300 -0.023 0.000 2.678 138 W HA 0.222 4.882 4.660 -0.000 0.000 0.256 138 W C 0.064 176.542 176.519 -0.069 0.000 1.280 138 W CA -0.338 56.981 57.345 -0.044 0.000 1.345 138 W CB -1.389 28.045 29.460 -0.043 0.000 1.118 138 W HN -0.248 nan 8.180 nan 0.000 0.629 139 D N 2.829 123.092 120.400 -0.229 0.000 2.313 139 D HA 0.155 4.795 4.640 -0.000 0.000 0.247 139 D C -1.719 174.408 176.300 -0.288 0.000 1.094 139 D CA -1.655 52.251 54.000 -0.156 0.000 0.925 139 D CB 0.880 41.639 40.800 -0.069 0.000 1.188 139 D HN -0.103 nan 8.370 nan 0.000 0.430 140 P HA 0.150 nan 4.420 nan 0.000 0.277 140 P C -0.334 176.491 177.300 -0.793 0.000 1.271 140 P CA -0.419 62.261 63.100 -0.700 0.000 0.795 140 P CB 0.863 31.937 31.700 -1.043 0.000 1.101 141 D N 0.181 120.114 120.400 -0.779 0.000 2.856 141 D HA 0.207 4.847 4.640 -0.000 0.000 0.242 141 D C -0.086 175.663 176.300 -0.919 0.000 1.226 141 D CA 0.686 54.348 54.000 -0.563 0.000 0.855 141 D CB -0.868 39.839 40.800 -0.155 0.000 1.065 141 D HN 0.274 nan 8.370 nan 0.000 0.462 142 F N -2.422 116.838 119.950 -1.151 0.000 2.770 142 F HA 0.368 4.895 4.527 -0.000 0.000 0.313 142 F C -0.474 174.998 175.800 -0.547 0.000 1.154 142 F CA -1.611 55.734 58.000 -1.091 0.000 0.923 142 F CB 0.648 39.435 39.000 -0.354 0.000 1.301 142 F HN -0.466 nan 8.300 nan 0.000 0.449 143 K N 1.922 122.423 120.400 0.169 0.000 2.382 143 K HA 0.327 4.647 4.320 -0.000 0.000 0.275 143 K C -0.582 176.459 176.600 0.734 0.000 1.009 143 K CA -0.154 56.414 56.287 0.468 0.000 0.970 143 K CB 0.176 32.859 32.500 0.305 0.000 0.934 143 K HN 0.850 nan 8.250 nan 0.000 0.479 144 H N 0.262 119.726 119.070 0.656 0.000 2.990 144 H HA 0.446 5.002 4.556 -0.000 0.000 0.343 144 H C -0.942 174.631 175.328 0.409 0.000 1.270 144 H CA -1.032 55.374 56.048 0.597 0.000 1.118 144 H CB 0.862 30.894 29.762 0.450 0.000 1.861 144 H HN 0.339 nan 8.280 nan 0.000 0.544 145 I N 0.925 121.677 120.570 0.302 0.000 2.378 145 I HA 0.531 4.701 4.170 -0.000 0.000 0.291 145 I C 0.297 176.457 176.117 0.071 0.000 0.992 145 I CA -0.494 60.762 61.300 -0.074 0.000 1.154 145 I CB 1.892 39.826 38.000 -0.110 0.000 1.315 145 I HN 0.768 nan 8.210 nan 0.000 0.448 146 G N 6.686 115.475 108.800 -0.018 0.000 2.571 146 G HA2 0.646 4.606 3.960 -0.000 0.000 0.304 146 G HA3 0.646 4.606 3.960 -0.000 0.000 0.304 146 G C -0.982 173.930 174.900 0.019 0.000 1.314 146 G CA -0.459 44.700 45.100 0.099 0.000 0.975 146 G HN 0.315 nan 8.290 nan 0.000 0.485 147 I N 2.043 122.648 120.570 0.058 0.000 2.312 147 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 147 I C -0.916 175.247 176.117 0.078 0.000 1.008 147 I CA -0.816 60.523 61.300 0.064 0.000 1.226 147 I CB 1.161 39.204 38.000 0.072 0.000 1.371 147 I HN 0.269 nan 8.210 nan 0.000 0.468 148 D N 6.182 126.640 120.400 0.096 0.000 2.256 148 D HA 0.425 5.065 4.640 -0.000 0.000 0.240 148 D C -0.337 176.034 176.300 0.118 0.000 1.062 148 D CA -0.190 53.874 54.000 0.106 0.000 0.832 148 D CB 2.733 43.641 40.800 0.180 0.000 1.135 148 D HN 0.092 nan 8.370 nan 0.000 0.484 149 V N 3.231 123.189 119.914 0.074 0.000 2.357 149 V HA 0.233 4.352 4.120 -0.000 0.000 0.281 149 V C 0.455 176.584 176.094 0.058 0.000 1.015 149 V CA -0.791 61.554 62.300 0.075 0.000 0.827 149 V CB 0.398 32.249 31.823 0.048 0.000 1.018 149 V HN 0.712 nan 8.190 nan 0.000 0.432 150 N N 1.695 120.479 118.700 0.140 0.000 2.778 150 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 150 N C 0.114 175.600 175.510 -0.040 0.000 1.069 150 N CA 1.204 54.342 53.050 0.147 0.000 0.831 150 N CB -0.347 38.179 38.487 0.064 0.000 1.142 150 N HN 0.712 nan 8.380 nan 0.000 0.573 151 S N -1.176 114.342 115.700 -0.303 0.000 2.543 151 S HA 0.434 4.904 4.470 -0.000 0.000 0.274 151 S C 0.058 174.081 174.600 -0.961 0.000 1.149 151 S CA -0.778 56.944 58.200 -0.796 0.000 0.866 151 S CB 1.325 64.280 63.200 -0.409 0.000 1.111 151 S HN 0.155 nan 8.310 nan 0.000 0.457 152 I N 3.024 122.819 120.570 -1.292 0.000 3.001 152 I HA 0.258 4.428 4.170 -0.000 0.000 0.268 152 I C 0.924 176.699 176.117 -0.569 0.000 1.267 152 I CA 0.985 61.772 61.300 -0.854 0.000 1.472 152 I CB -0.332 37.045 38.000 -1.039 0.000 1.089 152 I HN 0.585 nan 8.210 nan 0.000 0.468 153 K N 1.196 121.306 120.400 -0.483 0.000 2.231 153 K HA 0.235 4.555 4.320 -0.000 0.000 0.275 153 K C -0.053 176.503 176.600 -0.074 0.000 1.105 153 K CA -0.205 55.977 56.287 -0.174 0.000 0.931 153 K CB 0.294 32.721 32.500 -0.121 0.000 1.296 153 K HN 0.129 nan 8.250 nan 0.000 0.446 154 S N 3.943 119.657 115.700 0.023 0.000 2.558 154 S HA -0.052 4.418 4.470 -0.000 0.000 0.291 154 S C 1.567 176.186 174.600 0.031 0.000 1.306 154 S CA -0.277 57.953 58.200 0.051 0.000 1.056 154 S CB 0.281 63.551 63.200 0.116 0.000 0.836 154 S HN 0.723 nan 8.310 nan 0.000 0.504 155 I N -1.329 119.261 120.570 0.033 0.000 2.876 155 I HA 0.299 4.469 4.170 -0.000 0.000 0.264 155 I C 0.641 176.782 176.117 0.040 0.000 1.204 155 I CA 0.717 62.034 61.300 0.028 0.000 1.485 155 I CB -0.013 38.004 38.000 0.028 0.000 1.103 155 I HN 0.381 nan 8.210 nan 0.000 0.446 156 K N 1.426 121.859 120.400 0.056 0.000 2.561 156 K HA 0.406 4.726 4.320 -0.000 0.000 0.254 156 K C -0.896 175.760 176.600 0.092 0.000 0.942 156 K CA -0.336 55.991 56.287 0.066 0.000 0.818 156 K CB 1.912 34.449 32.500 0.061 0.000 1.306 156 K HN 0.277 nan 8.250 nan 0.000 0.435 157 T N -1.041 113.582 114.554 0.114 0.000 2.887 157 T HA 0.749 5.099 4.350 -0.000 0.000 0.292 157 T C -1.266 173.562 174.700 0.214 0.000 1.087 157 T CA -0.797 61.410 62.100 0.179 0.000 1.009 157 T CB 1.820 70.786 68.868 0.164 0.000 1.203 157 T HN 0.317 nan 8.240 nan 0.000 0.518 158 V N 0.598 120.684 119.914 0.287 0.000 2.969 158 V HA 0.659 4.779 4.120 -0.000 0.000 0.304 158 V C -1.067 175.210 176.094 0.303 0.000 1.192 158 V CA -1.111 61.328 62.300 0.231 0.000 0.962 158 V CB 2.247 34.160 31.823 0.150 0.000 1.045 158 V HN 1.253 nan 8.190 nan 0.000 0.428 159 K N 4.789 125.207 120.400 0.031 0.000 2.472 159 K HA 0.048 4.368 4.320 -0.000 0.000 0.280 159 K C -1.073 175.689 176.600 0.270 0.000 1.028 159 K CA 0.297 56.516 56.287 -0.114 0.000 1.045 159 K CB 0.239 32.446 32.500 -0.488 0.000 0.902 159 K HN 0.646 nan 8.250 nan 0.000 0.478 160 W N 6.425 127.856 121.300 0.218 0.000 2.294 160 W HA 0.290 4.949 4.660 -0.000 0.000 0.314 160 W C -0.982 175.723 176.519 0.310 0.000 1.044 160 W CA -1.237 56.287 57.345 0.299 0.000 1.284 160 W CB 0.641 30.332 29.460 0.385 0.000 1.231 160 W HN 0.632 nan 8.180 nan 0.000 0.419 161 D N 6.072 126.683 120.400 0.351 0.000 2.671 161 D HA -0.075 4.565 4.640 -0.000 0.000 0.228 161 D C 0.022 176.305 176.300 -0.029 0.000 1.102 161 D CA 0.025 54.096 54.000 0.120 0.000 1.044 161 D CB -0.428 40.454 40.800 0.137 0.000 1.113 161 D HN 0.470 nan 8.370 nan 0.000 0.480 162 W N 2.730 123.642 121.300 -0.646 0.000 2.257 162 W HA -0.003 4.657 4.660 0.000 0.000 0.337 162 W C -0.122 176.111 176.519 -0.478 0.000 1.321 162 W CA -0.271 56.595 57.345 -0.799 0.000 1.267 162 W CB 0.581 29.313 29.460 -1.213 0.000 1.187 162 W HN -0.031 nan 8.180 nan 0.000 0.565 163 R N 5.789 125.539 120.500 -1.249 0.000 2.360 163 R HA 0.124 4.463 4.340 -0.000 0.000 0.318 163 R C -0.651 174.758 176.300 -1.484 0.000 0.950 163 R CA -1.131 54.184 56.100 -1.309 0.000 0.837 163 R CB 0.936 30.480 30.300 -1.260 0.000 1.165 163 R HN 0.712 nan 8.270 nan 0.000 0.458 164 N N 0.580 118.310 118.700 -1.617 0.000 2.411 164 N HA -0.016 4.724 4.740 -0.000 0.000 0.265 164 N C 1.030 176.287 175.510 -0.422 0.000 1.266 164 N CA 1.223 53.643 53.050 -1.049 0.000 0.889 164 N CB 0.373 38.437 38.487 -0.706 0.000 1.069 164 N HN 0.787 nan 8.380 nan 0.000 0.476 165 G N 1.880 110.590 108.800 -0.150 0.000 2.212 165 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.266 165 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.266 165 G C -0.106 174.758 174.900 -0.060 0.000 0.978 165 G CA 0.155 45.223 45.100 -0.054 0.000 0.632 165 G HN 0.596 nan 8.290 nan 0.000 0.537 166 E N 0.132 120.252 120.200 -0.133 0.000 2.313 166 E HA 0.491 4.841 4.350 -0.000 0.000 0.272 166 E C 0.566 177.220 176.600 0.090 0.000 1.038 166 E CA -0.595 55.770 56.400 -0.059 0.000 0.863 166 E CB 1.787 31.371 29.700 -0.194 0.000 1.060 166 E HN 0.155 nan 8.360 nan 0.000 0.402 167 V N 1.666 121.630 119.914 0.083 0.000 2.555 167 V HA 0.322 4.442 4.120 -0.000 0.000 0.286 167 V C 0.286 176.358 176.094 -0.037 0.000 1.044 167 V CA -0.311 62.000 62.300 0.018 0.000 1.026 167 V CB 0.905 32.736 31.823 0.013 0.000 0.981 167 V HN 0.697 nan 8.190 nan 0.000 0.480 168 A N 4.310 126.910 122.820 -0.366 0.000 2.318 168 A HA 0.682 5.002 4.320 -0.000 0.000 0.324 168 A C -0.654 176.662 177.584 -0.446 0.000 1.170 168 A CA -0.734 50.876 52.037 -0.712 0.000 0.810 168 A CB 0.659 18.928 19.000 -1.218 0.000 1.198 168 A HN 0.758 nan 8.150 nan 0.000 0.484 169 D N 1.543 121.746 120.400 -0.329 0.000 2.233 169 D HA 0.503 5.143 4.640 -0.000 0.000 0.240 169 D C -0.577 175.569 176.300 -0.257 0.000 1.074 169 D CA 0.101 53.975 54.000 -0.210 0.000 0.838 169 D CB 1.861 42.584 40.800 -0.128 0.000 1.124 169 D HN 0.177 nan 8.370 nan 0.000 0.475 170 V N 1.874 121.571 119.914 -0.362 0.000 2.680 170 V HA 0.501 4.621 4.120 -0.000 0.000 0.309 170 V C -0.050 175.812 176.094 -0.387 0.000 1.052 170 V CA -0.858 61.176 62.300 -0.442 0.000 0.908 170 V CB 2.349 33.686 31.823 -0.810 0.000 1.001 170 V HN 0.253 nan 8.190 nan 0.000 0.431 171 V N 5.483 125.280 119.914 -0.195 0.000 2.483 171 V HA 0.555 4.675 4.120 -0.000 0.000 0.297 171 V C -0.546 175.522 176.094 -0.044 0.000 1.027 171 V CA -0.317 61.926 62.300 -0.095 0.000 0.855 171 V CB 1.856 33.648 31.823 -0.051 0.000 0.995 171 V HN 0.710 nan 8.190 nan 0.000 0.424 172 I N 4.545 125.115 120.570 -0.000 0.000 2.436 172 I HA 0.567 4.737 4.170 -0.000 0.000 0.289 172 I C 0.018 176.146 176.117 0.018 0.000 1.010 172 I CA -0.284 61.046 61.300 0.050 0.000 1.098 172 I CB 2.407 40.482 38.000 0.125 0.000 1.266 172 I HN 0.723 nan 8.210 nan 0.000 0.434 173 T N 2.278 116.804 114.554 -0.048 0.000 2.863 173 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 173 T C -1.115 173.435 174.700 -0.250 0.000 1.009 173 T CA -0.769 61.234 62.100 -0.161 0.000 0.989 173 T CB 1.909 70.700 68.868 -0.129 0.000 1.004 173 T HN 0.392 nan 8.240 nan 0.000 0.455 174 Y N 2.017 121.921 120.300 -0.659 0.000 2.326 174 Y HA 0.545 5.095 4.550 -0.000 0.000 0.329 174 Y C -0.420 175.236 175.900 -0.407 0.000 0.973 174 Y CA -1.198 56.515 58.100 -0.645 0.000 1.162 174 Y CB 1.426 39.173 38.460 -1.188 0.000 1.147 174 Y HN 0.718 nan 8.280 nan 0.000 0.456 175 R N 5.111 125.117 120.500 -0.822 0.000 2.233 175 R HA 0.496 4.836 4.340 -0.000 0.000 0.334 175 R C 0.941 176.787 176.300 -0.756 0.000 1.037 175 R CA 0.192 55.940 56.100 -0.586 0.000 0.920 175 R CB 1.192 31.279 30.300 -0.355 0.000 1.137 175 R HN 0.916 nan 8.270 nan 0.000 0.492 176 A N 6.104 128.590 122.820 -0.558 0.000 1.884 176 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 176 A C -0.335 177.129 177.584 -0.199 0.000 1.197 176 A CA 1.296 53.153 52.037 -0.299 0.000 0.637 176 A CB -1.142 17.854 19.000 -0.007 0.000 0.827 176 A HN 0.535 nan 8.150 nan 0.000 0.450 177 P HA -0.139 nan 4.420 nan 0.000 0.218 177 P C 1.081 178.311 177.300 -0.116 0.000 1.146 177 P CA 2.103 65.138 63.100 -0.108 0.000 0.813 177 P CB -0.434 31.212 31.700 -0.090 0.000 0.778 178 T N -5.290 109.162 114.554 -0.169 0.000 3.044 178 T HA 0.255 4.605 4.350 -0.000 0.000 0.260 178 T C 0.658 175.267 174.700 -0.151 0.000 1.019 178 T CA -0.475 61.541 62.100 -0.139 0.000 0.921 178 T CB -0.497 68.294 68.868 -0.128 0.000 1.053 178 T HN 0.013 nan 8.240 nan 0.000 0.533 179 K N 0.793 121.060 120.400 -0.222 0.000 3.035 179 K HA -0.150 4.170 4.320 -0.000 0.000 0.262 179 K C -0.123 176.409 176.600 -0.113 0.000 1.024 179 K CA 0.580 56.783 56.287 -0.141 0.000 0.748 179 K CB -2.037 30.472 32.500 0.015 0.000 1.247 179 K HN 0.467 nan 8.250 nan 0.000 0.482 180 S N 0.876 116.398 115.700 -0.296 0.000 2.429 180 S HA 0.511 4.981 4.470 -0.000 0.000 0.302 180 S C -0.743 173.785 174.600 -0.120 0.000 1.115 180 S CA -0.957 57.151 58.200 -0.153 0.000 1.095 180 S CB 0.845 63.955 63.200 -0.149 0.000 0.987 180 S HN 0.301 nan 8.310 nan 0.000 0.474 181 L N 5.902 127.170 121.223 0.074 0.000 2.298 181 L HA 0.593 4.933 4.340 -0.000 0.000 0.284 181 L C -0.453 176.454 176.870 0.061 0.000 1.013 181 L CA 0.285 55.210 54.840 0.142 0.000 0.824 181 L CB 1.460 43.661 42.059 0.237 0.000 1.221 181 L HN 0.620 nan 8.230 nan 0.000 0.418 182 T N 4.375 118.942 114.554 0.021 0.000 2.797 182 T HA 0.610 4.960 4.350 -0.000 0.000 0.279 182 T C -0.730 173.991 174.700 0.035 0.000 0.991 182 T CA -0.414 61.697 62.100 0.017 0.000 0.979 182 T CB 1.613 70.473 68.868 -0.015 0.000 0.943 182 T HN 0.281 nan 8.240 nan 0.000 0.444 183 V N 2.482 122.425 119.914 0.047 0.000 2.378 183 V HA 0.367 4.487 4.120 -0.000 0.000 0.288 183 V C -0.146 175.979 176.094 0.051 0.000 1.016 183 V CA -0.839 61.499 62.300 0.064 0.000 0.840 183 V CB 1.348 33.215 31.823 0.074 0.000 0.994 183 V HN 1.040 nan 8.190 nan 0.000 0.431 184 C N 7.193 126.511 119.300 0.030 0.000 2.271 184 C HA 0.724 5.184 4.460 -0.000 0.000 0.323 184 C C -0.232 174.756 174.990 -0.004 0.000 1.245 184 C CA -0.544 58.481 59.018 0.012 0.000 1.548 184 C CB -0.270 27.461 27.740 -0.014 0.000 2.214 184 C HN 0.896 nan 8.230 nan 0.000 0.477 185 L N 6.322 127.558 121.223 0.022 0.000 2.365 185 L HA 0.872 5.212 4.340 -0.000 0.000 0.273 185 L C -0.285 176.557 176.870 -0.047 0.000 1.000 185 L CA 0.317 55.145 54.840 -0.021 0.000 0.819 185 L CB 1.871 43.965 42.059 0.059 0.000 1.284 185 L HN 0.767 nan 8.230 nan 0.000 0.418 186 S N 2.162 117.768 115.700 -0.158 0.000 2.541 186 S HA 0.545 5.015 4.470 -0.000 0.000 0.271 186 S C -1.508 172.938 174.600 -0.257 0.000 1.133 186 S CA -0.672 57.456 58.200 -0.120 0.000 0.876 186 S CB 1.307 64.480 63.200 -0.045 0.000 1.105 186 S HN 0.460 nan 8.310 nan 0.000 0.470 187 Y N 2.581 122.884 120.300 0.005 0.000 2.478 187 Y HA 0.418 4.968 4.550 -0.000 0.000 0.329 187 Y C -1.606 174.277 175.900 -0.028 0.000 0.967 187 Y CA -2.005 56.079 58.100 -0.026 0.000 1.255 187 Y CB 1.603 40.045 38.460 -0.029 0.000 1.103 187 Y HN 0.536 nan 8.280 nan 0.000 0.497 188 P HA -0.207 nan 4.420 nan 0.000 0.219 188 P C 1.335 178.663 177.300 0.046 0.000 1.146 188 P CA 1.779 64.906 63.100 0.045 0.000 0.808 188 P CB 0.289 32.000 31.700 0.018 0.000 0.779 189 S N 1.016 116.751 115.700 0.058 0.000 2.368 189 S HA -0.165 4.304 4.470 -0.000 0.000 0.225 189 S C 1.406 176.007 174.600 0.002 0.000 1.030 189 S CA 1.692 59.903 58.200 0.018 0.000 0.999 189 S CB -1.033 62.163 63.200 -0.007 0.000 0.844 189 S HN 0.273 nan 8.310 nan 0.000 0.459 190 D N -1.354 119.054 120.400 0.014 0.000 2.520 190 D HA 0.310 4.950 4.640 -0.000 0.000 0.223 190 D C 1.209 177.522 176.300 0.022 0.000 1.186 190 D CA 0.378 54.375 54.000 -0.004 0.000 0.821 190 D CB -0.229 40.542 40.800 -0.048 0.000 1.072 190 D HN 0.596 nan 8.370 nan 0.000 0.518 191 G N 0.144 108.976 108.800 0.054 0.000 2.179 191 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 191 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 191 G C 0.398 175.348 174.900 0.084 0.000 0.977 191 G CA 0.376 45.510 45.100 0.057 0.000 0.641 191 G HN 0.432 nan 8.290 nan 0.000 0.533 192 T N 1.656 116.287 114.554 0.128 0.000 2.902 192 T HA 0.483 4.833 4.350 -0.000 0.000 0.301 192 T C 0.320 175.148 174.700 0.214 0.000 1.012 192 T CA 1.114 63.317 62.100 0.171 0.000 1.151 192 T CB 1.059 70.049 68.868 0.203 0.000 0.946 192 T HN 0.445 nan 8.240 nan 0.000 0.542 193 S N 3.857 119.653 115.700 0.161 0.000 2.547 193 S HA 0.566 5.036 4.470 -0.000 0.000 0.281 193 S C -0.705 173.984 174.600 0.148 0.000 1.118 193 S CA -1.080 57.200 58.200 0.132 0.000 0.947 193 S CB 1.354 64.599 63.200 0.076 0.000 1.053 193 S HN 0.614 nan 8.310 nan 0.000 0.482 194 N N 1.580 120.377 118.700 0.162 0.000 2.225 194 N HA 0.653 5.393 4.740 -0.000 0.000 0.298 194 N C -1.307 174.275 175.510 0.120 0.000 1.076 194 N CA -0.458 52.695 53.050 0.172 0.000 0.792 194 N CB 2.313 40.970 38.487 0.283 0.000 1.498 194 N HN 0.668 nan 8.380 nan 0.000 0.474 195 I N 1.115 121.744 120.570 0.098 0.000 2.802 195 I HA 0.593 4.763 4.170 -0.000 0.000 0.298 195 I C -1.745 174.413 176.117 0.068 0.000 1.176 195 I CA -0.874 60.469 61.300 0.071 0.000 1.025 195 I CB 2.102 40.130 38.000 0.048 0.000 1.243 195 I HN 0.450 nan 8.210 nan 0.000 0.424 196 I N 5.179 125.784 120.570 0.058 0.000 2.743 196 I HA 0.575 4.744 4.170 -0.000 0.000 0.292 196 I C -1.185 174.960 176.117 0.046 0.000 1.343 196 I CA 0.207 61.541 61.300 0.056 0.000 1.038 196 I CB 2.306 40.345 38.000 0.066 0.000 1.311 196 I HN 0.655 nan 8.210 nan 0.000 0.426 197 T N 3.931 118.510 114.554 0.041 0.000 2.909 197 T HA 1.017 5.367 4.350 -0.000 0.000 0.299 197 T C -0.990 173.735 174.700 0.041 0.000 1.073 197 T CA -0.170 61.952 62.100 0.036 0.000 0.999 197 T CB 1.729 70.606 68.868 0.016 0.000 1.098 197 T HN 1.317 nan 8.240 nan 0.000 0.477 198 A N 1.477 124.327 122.820 0.050 0.000 2.587 198 A HA 0.801 5.121 4.320 -0.000 0.000 0.293 198 A C -0.383 177.238 177.584 0.063 0.000 1.087 198 A CA -0.929 51.140 52.037 0.053 0.000 0.692 198 A CB 1.651 20.689 19.000 0.063 0.000 1.291 198 A HN 0.845 nan 8.150 nan 0.000 0.407 199 S N -0.061 115.671 115.700 0.054 0.000 2.475 199 S HA 0.607 5.077 4.470 -0.000 0.000 0.281 199 S C -0.635 174.019 174.600 0.088 0.000 1.198 199 S CA -0.299 57.938 58.200 0.061 0.000 1.063 199 S CB 0.734 63.953 63.200 0.031 0.000 0.972 199 S HN 0.828 nan 8.310 nan 0.000 0.486 200 V N 3.257 123.261 119.914 0.149 0.000 2.668 200 V HA 0.312 4.432 4.120 -0.000 0.000 0.304 200 V C -0.964 175.233 176.094 0.171 0.000 1.071 200 V CA -0.956 61.426 62.300 0.136 0.000 0.894 200 V CB 2.212 34.111 31.823 0.127 0.000 1.008 200 V HN 0.755 nan 8.190 nan 0.000 0.425 201 D N 3.724 124.168 120.400 0.075 0.000 2.428 201 D HA 0.394 5.034 4.640 -0.000 0.000 0.221 201 D C 1.058 177.339 176.300 -0.031 0.000 1.123 201 D CA -0.209 53.818 54.000 0.045 0.000 0.869 201 D CB 1.242 42.032 40.800 -0.017 0.000 1.032 201 D HN 0.436 nan 8.370 nan 0.000 0.506 202 L N 3.217 124.416 121.223 -0.041 0.000 2.079 202 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 202 L C 2.380 179.120 176.870 -0.217 0.000 1.081 202 L CA 0.961 55.736 54.840 -0.108 0.000 0.752 202 L CB -0.309 41.688 42.059 -0.102 0.000 0.896 202 L HN 0.442 nan 8.230 nan 0.000 0.433 203 K N 0.448 120.596 120.400 -0.419 0.000 2.147 203 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 203 K C 2.016 178.239 176.600 -0.628 0.000 1.049 203 K CA 1.308 56.999 56.287 -0.993 0.000 0.936 203 K CB 0.024 31.968 32.500 -0.927 0.000 0.722 203 K HN 0.305 nan 8.250 nan 0.000 0.446 204 A N 0.157 122.791 122.820 -0.309 0.000 2.021 204 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 204 A C 1.761 179.294 177.584 -0.085 0.000 1.163 204 A CA 0.797 52.731 52.037 -0.171 0.000 0.676 204 A CB -0.022 18.914 19.000 -0.107 0.000 0.818 204 A HN 0.230 nan 8.150 nan 0.000 0.453 205 I N -0.839 119.694 120.570 -0.061 0.000 2.947 205 I HA 0.174 4.344 4.170 -0.000 0.000 0.263 205 I C 0.562 176.714 176.117 0.058 0.000 1.130 205 I CA 0.583 61.886 61.300 0.005 0.000 1.448 205 I CB -0.018 37.990 38.000 0.013 0.000 1.222 205 I HN 0.108 nan 8.210 nan 0.000 0.453 206 L N 1.576 122.853 121.223 0.090 0.000 2.358 206 L HA 0.439 4.778 4.340 -0.000 0.000 0.268 206 L C -2.220 174.882 176.870 0.387 0.000 1.032 206 L CA -1.884 53.066 54.840 0.182 0.000 0.805 206 L CB 0.517 42.670 42.059 0.158 0.000 1.253 206 L HN -0.114 nan 8.230 nan 0.000 0.452 207 P HA 0.145 nan 4.420 nan 0.000 0.277 207 P C -0.204 177.139 177.300 0.072 0.000 1.271 207 P CA -0.419 62.844 63.100 0.270 0.000 0.795 207 P CB 0.878 32.660 31.700 0.137 0.000 1.101 208 E N -0.586 119.352 120.200 -0.437 0.000 2.110 208 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 208 E C -0.112 176.074 176.600 -0.690 0.000 0.988 208 E CA 1.452 57.251 56.400 -1.002 0.000 0.804 208 E CB -0.102 28.983 29.700 -1.025 0.000 0.745 208 E HN 0.464 nan 8.360 nan 0.000 0.458 209 W N 1.104 122.292 121.300 -0.186 0.000 2.376 209 W HA 0.341 5.001 4.660 -0.000 0.000 0.312 209 W C -0.314 176.168 176.519 -0.062 0.000 1.060 209 W CA -0.786 56.496 57.345 -0.105 0.000 1.221 209 W CB 1.170 30.569 29.460 -0.101 0.000 1.281 209 W HN -0.236 nan 8.180 nan 0.000 0.456 210 V N 0.109 120.101 119.914 0.129 0.000 3.126 210 V HA 0.805 4.925 4.120 -0.000 0.000 0.314 210 V C -0.394 175.712 176.094 0.019 0.000 1.138 210 V CA -1.116 61.215 62.300 0.051 0.000 1.034 210 V CB 1.863 33.677 31.823 -0.015 0.000 1.075 210 V HN 0.297 nan 8.190 nan 0.000 0.442 211 S N 0.852 116.517 115.700 -0.059 0.000 2.482 211 S HA 0.811 5.281 4.470 -0.000 0.000 0.303 211 S C -0.395 174.019 174.600 -0.311 0.000 1.091 211 S CA -0.392 57.734 58.200 -0.122 0.000 1.057 211 S CB 1.539 64.680 63.200 -0.098 0.000 1.031 211 S HN 1.537 nan 8.310 nan 0.000 0.485 212 V N 0.526 120.222 119.914 -0.364 0.000 2.667 212 V HA 1.112 5.232 4.120 -0.000 0.000 0.308 212 V C 0.295 176.009 176.094 -0.634 0.000 1.048 212 V CA -0.167 61.754 62.300 -0.631 0.000 0.928 212 V CB 1.015 32.505 31.823 -0.556 0.000 1.004 212 V HN 1.061 nan 8.190 nan 0.000 0.444 213 G N 1.904 109.947 108.800 -1.261 0.000 2.348 213 G HA2 0.545 4.505 3.960 -0.000 0.000 0.296 213 G HA3 0.545 4.505 3.960 -0.000 0.000 0.296 213 G C -1.985 172.022 174.900 -1.489 0.000 1.258 213 G CA -0.733 43.664 45.100 -1.172 0.000 0.868 213 G HN 0.740 nan 8.290 nan 0.000 0.488 214 F N 0.869 120.528 119.950 -0.485 0.000 2.546 214 F HA 0.815 5.342 4.527 -0.000 0.000 0.320 214 F C 0.675 176.535 175.800 0.100 0.000 1.076 214 F CA -0.341 57.528 58.000 -0.219 0.000 0.928 214 F CB 2.676 41.447 39.000 -0.381 0.000 1.189 214 F HN 0.691 nan 8.300 nan 0.000 0.465 215 S N 0.495 116.348 115.700 0.256 0.000 2.618 215 S HA 1.004 5.474 4.470 -0.000 0.000 0.277 215 S C -0.787 173.806 174.600 -0.012 0.000 1.138 215 S CA -0.462 57.789 58.200 0.084 0.000 0.844 215 S CB 2.111 65.231 63.200 -0.133 0.000 1.127 215 S HN 1.286 nan 8.310 nan 0.000 0.474 216 G N -0.965 107.831 108.800 -0.006 0.000 2.506 216 G HA2 0.738 4.698 3.960 -0.000 0.000 0.292 216 G HA3 0.738 4.698 3.960 -0.000 0.000 0.292 216 G C -0.625 174.263 174.900 -0.020 0.000 1.425 216 G CA -0.216 44.843 45.100 -0.068 0.000 0.788 216 G HN 1.522 nan 8.290 nan 0.000 0.490 217 G N -1.942 106.808 108.800 -0.083 0.000 2.677 217 G HA2 0.662 4.622 3.960 -0.000 0.000 0.291 217 G HA3 0.662 4.622 3.960 -0.000 0.000 0.291 217 G C -1.927 172.974 174.900 0.002 0.000 1.435 217 G CA -0.425 44.663 45.100 -0.020 0.000 0.826 217 G HN 1.324 nan 8.290 nan 0.000 0.491 218 V N 1.173 121.110 119.914 0.038 0.000 2.398 218 V HA 0.512 4.632 4.120 -0.000 0.000 0.282 218 V C 1.029 177.109 176.094 -0.024 0.000 1.014 218 V CA 0.276 62.609 62.300 0.055 0.000 0.838 218 V CB 1.167 33.061 31.823 0.118 0.000 1.018 218 V HN 1.143 nan 8.190 nan 0.000 0.432 219 G N 3.147 111.877 108.800 -0.117 0.000 2.551 219 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.216 219 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.216 219 G C 0.521 175.295 174.900 -0.210 0.000 1.137 219 G CA 0.126 45.105 45.100 -0.202 0.000 0.798 219 G HN 0.603 nan 8.290 nan 0.000 0.536 220 N N -0.333 118.264 118.700 -0.172 0.000 2.540 220 N HA 0.408 5.148 4.740 -0.000 0.000 0.275 220 N C 1.156 176.656 175.510 -0.017 0.000 1.053 220 N CA -0.101 52.873 53.050 -0.127 0.000 0.876 220 N CB 1.482 39.855 38.487 -0.191 0.000 1.284 220 N HN -0.051 nan 8.380 nan 0.000 0.518 221 A N 3.020 125.851 122.820 0.018 0.000 2.076 221 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 221 A C 1.989 179.620 177.584 0.079 0.000 1.160 221 A CA 1.882 53.965 52.037 0.077 0.000 0.653 221 A CB -0.340 18.680 19.000 0.033 0.000 0.801 221 A HN 0.739 nan 8.150 nan 0.000 0.455 222 A N -0.495 122.349 122.820 0.039 0.000 2.014 222 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 222 A C 1.279 178.904 177.584 0.068 0.000 1.163 222 A CA 1.058 53.119 52.037 0.040 0.000 0.652 222 A CB -0.108 18.902 19.000 0.017 0.000 0.808 222 A HN 0.569 nan 8.150 nan 0.000 0.449 223 E N -0.749 119.490 120.200 0.066 0.000 3.269 223 E HA 0.250 4.600 4.350 -0.000 0.000 0.221 223 E C -0.867 175.795 176.600 0.103 0.000 1.113 223 E CA -0.674 55.769 56.400 0.071 0.000 1.385 223 E CB 0.087 29.797 29.700 0.016 0.000 1.345 223 E HN 0.520 nan 8.360 nan 0.000 0.435 224 F N 3.087 123.039 119.950 0.004 0.000 2.553 224 F HA 0.006 4.533 4.527 -0.000 0.000 0.356 224 F C 0.523 176.331 175.800 0.014 0.000 1.142 224 F CA 0.364 58.371 58.000 0.012 0.000 1.322 224 F CB 0.495 39.502 39.000 0.012 0.000 1.126 224 F HN 0.137 nan 8.300 nan 0.000 0.599 225 E N 2.208 121.815 120.200 -0.988 0.000 2.388 225 E HA 0.366 4.716 4.350 -0.000 0.000 0.280 225 E C -1.626 174.285 176.600 -1.148 0.000 1.019 225 E CA -1.019 54.913 56.400 -0.780 0.000 0.806 225 E CB 1.350 30.823 29.700 -0.379 0.000 1.246 225 E HN 0.581 nan 8.360 nan 0.000 0.443 226 T N -0.623 113.513 114.554 -0.697 0.000 2.918 226 T HA 0.391 4.741 4.350 -0.000 0.000 0.283 226 T C -0.182 174.173 174.700 -0.575 0.000 1.001 226 T CA -0.637 61.170 62.100 -0.488 0.000 1.041 226 T CB 0.776 69.574 68.868 -0.116 0.000 1.028 226 T HN 0.550 nan 8.240 nan 0.000 0.511 227 H N 1.246 120.322 119.070 0.009 0.000 2.429 227 H HA 0.309 4.865 4.556 -0.000 0.000 0.231 227 H C -1.140 174.206 175.328 0.030 0.000 1.416 227 H CA -0.670 55.413 56.048 0.058 0.000 1.443 227 H CB 0.279 30.053 29.762 0.019 0.000 1.591 227 H HN 0.632 nan 8.280 nan 0.000 0.507 228 D N 2.102 122.584 120.400 0.136 0.000 2.193 228 D HA 0.166 4.806 4.640 -0.000 0.000 0.244 228 D C 0.466 176.818 176.300 0.086 0.000 1.064 228 D CA -0.476 53.572 54.000 0.079 0.000 0.845 228 D CB 3.073 43.927 40.800 0.090 0.000 1.148 228 D HN 0.245 nan 8.370 nan 0.000 0.464 229 V N 1.452 121.332 119.914 -0.056 0.000 2.398 229 V HA 0.219 4.339 4.120 -0.000 0.000 0.286 229 V C 0.230 176.432 176.094 0.179 0.000 1.026 229 V CA -0.504 61.766 62.300 -0.051 0.000 0.868 229 V CB 1.328 32.799 31.823 -0.588 0.000 0.982 229 V HN 0.324 nan 8.190 nan 0.000 0.443 230 L N 4.811 126.213 121.223 0.298 0.000 2.249 230 L HA 0.350 4.690 4.340 -0.000 0.000 0.207 230 L C 1.254 178.399 176.870 0.458 0.000 1.090 230 L CA 1.598 56.651 54.840 0.355 0.000 0.802 230 L CB -0.477 41.719 42.059 0.228 0.000 0.947 230 L HN 1.093 nan 8.230 nan 0.000 0.453 231 S N -3.412 112.581 115.700 0.488 0.000 2.625 231 S HA 0.576 5.046 4.470 -0.000 0.000 0.271 231 S C -1.971 173.047 174.600 0.696 0.000 1.161 231 S CA -0.780 57.674 58.200 0.423 0.000 0.820 231 S CB 2.037 65.405 63.200 0.279 0.000 1.137 231 S HN 0.077 nan 8.310 nan 0.000 0.470 232 W N 1.439 123.009 121.300 0.450 0.000 3.544 232 W HA 0.609 5.269 4.660 -0.000 0.000 0.326 232 W C -2.745 174.032 176.519 0.429 0.000 1.137 232 W CA -1.258 56.448 57.345 0.602 0.000 1.252 232 W CB 0.975 30.980 29.460 0.908 0.000 1.302 232 W HN 0.858 nan 8.180 nan 0.000 0.467 233 Y N 7.268 127.768 120.300 0.333 0.000 2.393 233 Y HA 0.760 5.310 4.550 -0.000 0.000 0.341 233 Y C -1.941 173.807 175.900 -0.254 0.000 0.988 233 Y CA -1.852 56.187 58.100 -0.101 0.000 1.078 233 Y CB 1.421 39.869 38.460 -0.019 0.000 1.203 233 Y HN 0.262 nan 8.280 nan 0.000 0.453 234 F N 3.851 122.773 119.950 -1.714 0.000 2.596 234 F HA 0.683 5.210 4.527 -0.000 0.000 0.311 234 F C -1.542 173.400 175.800 -1.431 0.000 1.116 234 F CA -0.233 56.865 58.000 -1.504 0.000 0.957 234 F CB 1.987 39.898 39.000 -1.817 0.000 1.250 234 F HN 0.534 nan 8.300 nan 0.000 0.444 235 T N 2.557 116.204 114.554 -1.510 0.000 2.933 235 T HA 0.651 5.001 4.350 -0.000 0.000 0.305 235 T C -1.113 173.102 174.700 -0.807 0.000 1.092 235 T CA -0.905 60.658 62.100 -0.894 0.000 1.008 235 T CB 1.567 70.128 68.868 -0.512 0.000 1.102 235 T HN 0.707 nan 8.240 nan 0.000 0.469 236 S N 2.096 117.580 115.700 -0.361 0.000 2.569 236 S HA 0.770 5.240 4.470 -0.000 0.000 0.280 236 S C -1.411 173.170 174.600 -0.031 0.000 1.111 236 S CA -0.822 57.312 58.200 -0.111 0.000 0.887 236 S CB 2.086 65.336 63.200 0.083 0.000 1.095 236 S HN 0.849 nan 8.310 nan 0.000 0.476 237 N N 1.727 120.437 118.700 0.018 0.000 2.493 237 N HA 0.271 5.011 4.740 -0.000 0.000 0.279 237 N C -1.813 173.718 175.510 0.035 0.000 1.082 237 N CA -0.491 52.566 53.050 0.013 0.000 0.963 237 N CB 1.390 39.871 38.487 -0.011 0.000 1.627 237 N HN 0.694 nan 8.380 nan 0.000 0.499 238 L N 2.736 123.976 121.223 0.027 0.000 2.281 238 L HA 0.527 4.867 4.340 -0.000 0.000 0.285 238 L C 0.589 177.475 176.870 0.027 0.000 1.074 238 L CA 0.557 55.417 54.840 0.034 0.000 0.817 238 L CB 0.790 42.858 42.059 0.015 0.000 1.168 238 L HN 0.850 nan 8.230 nan 0.000 0.434 239 E N 0.000 120.220 120.200 0.033 0.000 2.725 239 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 239 E CA 0.000 nan 56.400 nan 0.000 0.976 239 E CB 0.000 nan 29.700 nan 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440