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 2e99_1_A DATA FIRST_RESID 14 DATA SEQUENCE PAHGCRHVAI IMDGNGRWAK KQGKIRAFGH KAGAKSVRRA VSFAANNGIE DATA SEQUENCE ALTLYAFSSE NWNRPAQEVS ALMELFVWAL DSEVKSLHRH NVRLRIIGDT DATA SEQUENCE SRFNSRLQER IRKSEALTAG NTGLTLNIAA NYGGRWDIVQ GVRQLAEKVQ DATA SEQUENCE QGNLQPDQID EEMLNQHVCM HELAPVDLVI RTGGEHRISN FLLWQIAYAE DATA SEQUENCE LYFTDVLWPD FDEQDFEGAL NAFANRE 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.099 177.300 -0.335 0.000 1.155 14 P CA 0.000 62.919 63.100 -0.302 0.000 0.800 14 P CB 0.000 31.430 31.700 -0.451 0.000 0.726 15 A N 0.298 122.957 122.820 -0.269 0.000 1.986 15 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 15 A C 1.774 179.308 177.584 -0.084 0.000 1.171 15 A CA 2.595 54.549 52.037 -0.138 0.000 0.640 15 A CB -1.369 17.591 19.000 -0.066 0.000 0.811 15 A HN 0.834 nan 8.150 nan 0.000 0.451 16 H N -2.719 116.399 119.070 0.080 0.000 2.547 16 H HA 0.362 4.918 4.556 -0.000 0.000 0.272 16 H C 1.358 176.837 175.328 0.252 0.000 0.989 16 H CA 0.456 56.597 56.048 0.156 0.000 1.214 16 H CB -0.950 28.906 29.762 0.157 0.000 1.389 16 H HN 0.605 nan 8.280 nan 0.000 0.577 17 G N -0.232 108.636 108.800 0.114 0.000 2.187 17 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.261 17 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.261 17 G C 0.149 175.309 174.900 0.432 0.000 1.000 17 G CA 0.352 45.596 45.100 0.240 0.000 0.718 17 G HN 0.750 nan 8.290 nan 0.000 0.519 18 C N 0.635 120.260 119.300 0.541 0.000 2.239 18 C HA 0.667 5.127 4.460 -0.000 0.000 0.325 18 C C 1.847 176.922 174.990 0.142 0.000 1.231 18 C CA -0.585 58.507 59.018 0.122 0.000 1.652 18 C CB -0.199 27.426 27.740 -0.192 0.000 2.284 18 C HN 0.559 nan 8.230 nan 0.000 0.499 19 R N 1.644 122.192 120.500 0.079 0.000 2.140 19 R HA 0.121 4.461 4.340 -0.000 0.000 0.213 19 R C 0.532 176.901 176.300 0.115 0.000 1.059 19 R CA 0.565 56.723 56.100 0.097 0.000 1.000 19 R CB 0.109 30.461 30.300 0.087 0.000 0.910 19 R HN 0.832 nan 8.270 nan 0.000 0.455 20 H N 0.089 119.140 119.070 -0.032 0.000 2.934 20 H HA 0.369 4.925 4.556 -0.000 0.000 0.340 20 H C -1.651 173.649 175.328 -0.047 0.000 1.008 20 H CA -0.858 55.181 56.048 -0.015 0.000 1.317 20 H CB 1.559 31.317 29.762 -0.005 0.000 1.670 20 H HN -0.196 nan 8.280 nan 0.000 0.516 21 V N 3.836 123.916 119.914 0.278 0.000 2.555 21 V HA 0.666 4.786 4.120 -0.000 0.000 0.302 21 V C -0.182 175.999 176.094 0.145 0.000 1.038 21 V CA -0.500 61.870 62.300 0.117 0.000 0.887 21 V CB 1.307 33.251 31.823 0.202 0.000 0.991 21 V HN 0.868 nan 8.190 nan 0.000 0.434 22 A N 5.923 128.755 122.820 0.020 0.000 2.342 22 A HA 0.934 5.254 4.320 -0.000 0.000 0.323 22 A C -0.888 176.733 177.584 0.062 0.000 1.125 22 A CA -0.548 51.556 52.037 0.112 0.000 0.785 22 A CB 0.933 19.995 19.000 0.103 0.000 1.221 22 A HN 0.753 nan 8.150 nan 0.000 0.463 23 I N 2.461 123.029 120.570 -0.002 0.000 2.466 23 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 23 I C -0.879 175.033 176.117 -0.342 0.000 1.026 23 I CA -0.331 60.843 61.300 -0.210 0.000 1.078 23 I CB 2.033 39.817 38.000 -0.360 0.000 1.249 23 I HN 0.506 nan 8.210 nan 0.000 0.429 24 I N 6.487 126.872 120.570 -0.308 0.000 2.291 24 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 24 I C -0.113 175.803 176.117 -0.336 0.000 1.050 24 I CA -0.203 60.916 61.300 -0.302 0.000 1.245 24 I CB 0.730 38.636 38.000 -0.157 0.000 1.405 24 I HN 0.418 nan 8.210 nan 0.000 0.478 25 M N 5.891 125.186 119.600 -0.507 0.000 2.146 25 M HA 0.321 4.801 4.480 -0.000 0.000 0.357 25 M C -0.682 175.458 176.300 -0.268 0.000 1.261 25 M CA 0.253 55.108 55.300 -0.742 0.000 1.106 25 M CB 0.762 32.455 32.600 -1.512 0.000 1.612 25 M HN 0.401 nan 8.290 nan 0.000 0.470 26 D N 1.059 121.433 120.400 -0.043 0.000 2.717 26 D HA 0.579 5.219 4.640 -0.000 0.000 0.223 26 D C 0.187 176.614 176.300 0.211 0.000 1.240 26 D CA 0.611 54.692 54.000 0.135 0.000 0.801 26 D CB 1.852 42.737 40.800 0.142 0.000 1.556 26 D HN 0.704 nan 8.370 nan 0.000 0.462 27 G N 2.522 111.459 108.800 0.228 0.000 2.205 27 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.180 27 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.180 27 G C 0.946 176.007 174.900 0.268 0.000 1.004 27 G CA 0.273 45.518 45.100 0.240 0.000 0.670 27 G HN 0.457 nan 8.290 nan 0.000 0.496 28 N N 1.143 119.995 118.700 0.253 0.000 2.084 28 N HA -0.104 4.636 4.740 -0.000 0.000 0.190 28 N C 2.371 178.052 175.510 0.285 0.000 1.030 28 N CA 1.920 55.117 53.050 0.245 0.000 0.849 28 N CB -0.679 37.951 38.487 0.238 0.000 1.012 28 N HN 0.539 nan 8.380 nan 0.000 0.423 29 G N 1.241 110.163 108.800 0.203 0.000 2.418 29 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 29 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 29 G C 1.689 176.702 174.900 0.188 0.000 1.158 29 G CA 0.747 45.939 45.100 0.153 0.000 0.771 29 G HN 0.305 nan 8.290 nan 0.000 0.545 30 R N -0.899 119.722 120.500 0.201 0.000 2.081 30 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 30 R C 2.234 178.670 176.300 0.226 0.000 1.131 30 R CA 1.585 57.792 56.100 0.180 0.000 0.960 30 R CB -0.501 29.901 30.300 0.170 0.000 0.856 30 R HN 0.501 nan 8.270 nan 0.000 0.436 31 W N 0.715 122.071 121.300 0.093 0.000 2.338 31 W HA -0.186 4.474 4.660 0.000 0.000 0.304 31 W C 2.016 178.600 176.519 0.109 0.000 1.212 31 W CA 2.230 59.634 57.345 0.098 0.000 1.264 31 W CB -0.365 29.160 29.460 0.109 0.000 1.142 31 W HN 0.230 nan 8.180 nan 0.000 0.512 32 A N 0.415 123.477 122.820 0.402 0.000 1.873 32 A HA -0.221 4.099 4.320 -0.000 0.000 0.215 32 A C 2.052 179.640 177.584 0.007 0.000 1.186 32 A CA 1.965 54.134 52.037 0.220 0.000 0.616 32 A CB -1.091 18.107 19.000 0.331 0.000 0.823 32 A HN 0.368 nan 8.150 nan 0.000 0.442 33 K N 0.086 120.514 120.400 0.046 0.000 2.074 33 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 33 K C 1.922 178.492 176.600 -0.050 0.000 1.048 33 K CA 1.958 58.246 56.287 0.001 0.000 0.926 33 K CB -0.198 32.321 32.500 0.031 0.000 0.713 33 K HN 0.465 nan 8.250 nan 0.000 0.444 34 K N -0.010 120.347 120.400 -0.072 0.000 2.209 34 K HA -0.116 4.204 4.320 -0.000 0.000 0.204 34 K C 2.124 178.620 176.600 -0.173 0.000 1.048 34 K CA 1.125 57.347 56.287 -0.108 0.000 0.940 34 K CB 0.089 32.523 32.500 -0.110 0.000 0.729 34 K HN 0.254 nan 8.250 nan 0.000 0.451 35 Q N -0.680 118.965 119.800 -0.258 0.000 2.389 35 Q HA 0.020 4.360 4.340 -0.000 0.000 0.204 35 Q C 1.000 176.870 176.000 -0.217 0.000 0.944 35 Q CA 0.967 56.591 55.803 -0.298 0.000 0.908 35 Q CB 0.879 29.348 28.738 -0.448 0.000 1.002 35 Q HN 0.535 nan 8.270 nan 0.000 0.493 36 G N 1.577 110.280 108.800 -0.161 0.000 2.137 36 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.237 36 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.237 36 G C -0.045 174.769 174.900 -0.145 0.000 1.002 36 G CA 0.048 45.072 45.100 -0.127 0.000 0.702 36 G HN 0.089 nan 8.290 nan 0.000 0.515 37 K N -0.031 120.278 120.400 -0.151 0.000 2.238 37 K HA 0.707 5.027 4.320 -0.000 0.000 0.239 37 K C 1.069 177.657 176.600 -0.020 0.000 0.987 37 K CA -0.813 55.383 56.287 -0.152 0.000 0.857 37 K CB 2.022 34.355 32.500 -0.277 0.000 1.154 37 K HN 0.493 nan 8.250 nan 0.000 0.439 38 I N -1.822 118.755 120.570 0.013 0.000 3.021 38 I HA 0.246 4.416 4.170 -0.000 0.000 0.303 38 I C 1.353 177.515 176.117 0.075 0.000 1.044 38 I CA -0.619 60.703 61.300 0.037 0.000 1.266 38 I CB 0.676 38.691 38.000 0.026 0.000 1.447 38 I HN 0.409 nan 8.210 nan 0.000 0.593 39 R N 2.346 122.848 120.500 0.002 0.000 2.139 39 R HA -0.186 4.154 4.340 -0.000 0.000 0.243 39 R C 2.085 178.236 176.300 -0.248 0.000 1.145 39 R CA 1.658 57.685 56.100 -0.122 0.000 0.976 39 R CB -0.623 29.558 30.300 -0.198 0.000 0.866 39 R HN 0.918 nan 8.270 nan 0.000 0.449 40 A N 0.395 123.178 122.820 -0.063 0.000 1.972 40 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 40 A C 1.863 179.547 177.584 0.166 0.000 1.169 40 A CA 0.893 52.961 52.037 0.052 0.000 0.635 40 A CB -0.503 18.573 19.000 0.127 0.000 0.810 40 A HN 0.338 nan 8.150 nan 0.000 0.446 41 F N 0.964 120.955 119.950 0.068 0.000 2.234 41 F HA 0.051 4.578 4.527 0.000 0.000 0.299 41 F C 2.237 178.185 175.800 0.245 0.000 1.087 41 F CA 1.219 59.312 58.000 0.154 0.000 1.340 41 F CB -0.457 38.635 39.000 0.154 0.000 1.031 41 F HN 0.210 nan 8.300 nan 0.000 0.500 42 G N -1.514 107.469 108.800 0.305 0.000 2.421 42 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.217 42 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.217 42 G C 1.372 176.340 174.900 0.113 0.000 1.143 42 G CA 0.819 46.068 45.100 0.249 0.000 0.784 42 G HN 0.512 nan 8.290 nan 0.000 0.541 43 H N -0.005 119.115 119.070 0.084 0.000 2.387 43 H HA -0.025 4.531 4.556 -0.000 0.000 0.299 43 H C 2.500 177.826 175.328 -0.003 0.000 1.090 43 H CA 1.322 57.403 56.048 0.054 0.000 1.332 43 H CB 0.216 30.021 29.762 0.072 0.000 1.386 43 H HN 0.372 nan 8.280 nan 0.000 0.516 44 K N 1.071 121.512 120.400 0.068 0.000 2.103 44 K HA -0.046 4.274 4.320 -0.000 0.000 0.204 44 K C 2.330 178.834 176.600 -0.160 0.000 1.052 44 K CA 0.964 57.221 56.287 -0.050 0.000 0.945 44 K CB -0.021 32.414 32.500 -0.108 0.000 0.722 44 K HN 0.200 nan 8.250 nan 0.000 0.443 45 A N 0.850 123.488 122.820 -0.303 0.000 1.969 45 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 45 A C 2.322 179.702 177.584 -0.340 0.000 1.169 45 A CA 1.533 53.296 52.037 -0.457 0.000 0.635 45 A CB -0.981 17.463 19.000 -0.925 0.000 0.810 45 A HN 0.557 nan 8.150 nan 0.000 0.445 46 G N -0.377 108.335 108.800 -0.147 0.000 2.402 46 G HA2 0.036 3.996 3.960 -0.000 0.000 0.216 46 G HA3 0.036 3.996 3.960 -0.000 0.000 0.216 46 G C 1.744 176.758 174.900 0.190 0.000 1.162 46 G CA 1.276 46.447 45.100 0.118 0.000 0.777 46 G HN 0.740 nan 8.290 nan 0.000 0.539 47 A N 0.781 123.657 122.820 0.093 0.000 1.908 47 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 47 A C 2.210 179.819 177.584 0.041 0.000 1.181 47 A CA 2.164 54.249 52.037 0.079 0.000 0.627 47 A CB -0.415 18.604 19.000 0.031 0.000 0.818 47 A HN 0.412 nan 8.150 nan 0.000 0.445 48 K N -0.546 119.831 120.400 -0.038 0.000 2.148 48 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 48 K C 2.192 178.737 176.600 -0.092 0.000 1.050 48 K CA 1.482 57.727 56.287 -0.070 0.000 0.942 48 K CB -0.188 32.242 32.500 -0.117 0.000 0.724 48 K HN 0.400 nan 8.250 nan 0.000 0.446 49 S N -0.010 115.585 115.700 -0.174 0.000 2.428 49 S HA -0.048 4.422 4.470 -0.000 0.000 0.230 49 S C 1.810 176.390 174.600 -0.034 0.000 1.014 49 S CA 0.780 58.769 58.200 -0.351 0.000 0.957 49 S CB -0.026 62.593 63.200 -0.970 0.000 0.784 49 S HN 0.208 nan 8.310 nan 0.000 0.499 50 V N 2.448 122.528 119.914 0.277 0.000 2.307 50 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 50 V C 2.660 178.881 176.094 0.212 0.000 1.045 50 V CA 1.874 64.418 62.300 0.407 0.000 1.024 50 V CB -0.627 31.372 31.823 0.294 0.000 0.651 50 V HN 0.460 nan 8.190 nan 0.000 0.449 51 R N -0.188 120.373 120.500 0.103 0.000 2.091 51 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 51 R C 2.511 178.845 176.300 0.057 0.000 1.136 51 R CA 1.691 57.819 56.100 0.046 0.000 0.959 51 R CB -0.521 29.776 30.300 -0.005 0.000 0.856 51 R HN 0.437 nan 8.270 nan 0.000 0.437 52 R N 1.062 121.594 120.500 0.052 0.000 2.096 52 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 52 R C 2.055 178.461 176.300 0.178 0.000 1.127 52 R CA 1.554 57.692 56.100 0.063 0.000 0.968 52 R CB -0.191 30.101 30.300 -0.014 0.000 0.861 52 R HN 0.219 nan 8.270 nan 0.000 0.440 53 A N 0.539 123.515 122.820 0.261 0.000 1.898 53 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 53 A C 2.311 180.177 177.584 0.471 0.000 1.181 53 A CA 1.370 53.712 52.037 0.508 0.000 0.620 53 A CB -0.465 18.896 19.000 0.602 0.000 0.819 53 A HN 0.212 nan 8.150 nan 0.000 0.442 54 V N 0.286 120.377 119.914 0.296 0.000 2.343 54 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 54 V C 2.799 178.971 176.094 0.130 0.000 1.051 54 V CA 2.343 64.763 62.300 0.200 0.000 1.036 54 V CB -0.777 31.116 31.823 0.117 0.000 0.654 54 V HN 0.590 nan 8.190 nan 0.000 0.451 55 S N -0.071 115.685 115.700 0.094 0.000 2.368 55 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 55 S C 1.784 176.413 174.600 0.049 0.000 1.030 55 S CA 1.777 60.001 58.200 0.040 0.000 0.999 55 S CB -0.537 62.678 63.200 0.026 0.000 0.844 55 S HN 0.576 nan 8.310 nan 0.000 0.459 56 F N 2.849 122.780 119.950 -0.030 0.000 2.069 56 F HA -0.160 4.366 4.527 -0.000 0.000 0.298 56 F C 2.441 178.107 175.800 -0.224 0.000 1.113 56 F CA 1.195 59.117 58.000 -0.130 0.000 1.214 56 F CB -0.828 38.073 39.000 -0.164 0.000 0.978 56 F HN 0.179 nan 8.300 nan 0.000 0.474 57 A N 0.490 123.274 122.820 -0.060 0.000 1.883 57 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 57 A C 2.410 179.903 177.584 -0.152 0.000 1.186 57 A CA 2.201 54.149 52.037 -0.149 0.000 0.624 57 A CB -1.685 17.387 19.000 0.121 0.000 0.822 57 A HN 0.567 nan 8.150 nan 0.000 0.444 58 A N -0.058 122.717 122.820 -0.074 0.000 1.902 58 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 58 A C 1.815 179.328 177.584 -0.119 0.000 1.181 58 A CA 1.707 53.707 52.037 -0.062 0.000 0.623 58 A CB -0.570 18.423 19.000 -0.012 0.000 0.818 58 A HN 0.546 nan 8.150 nan 0.000 0.443 59 N N 0.423 119.011 118.700 -0.186 0.000 2.515 59 N HA -0.032 4.708 4.740 -0.000 0.000 0.185 59 N C 0.312 175.643 175.510 -0.299 0.000 1.109 59 N CA 0.511 53.433 53.050 -0.213 0.000 0.903 59 N CB -0.197 38.169 38.487 -0.201 0.000 0.969 59 N HN 0.506 nan 8.380 nan 0.000 0.450 60 N N -0.059 118.402 118.700 -0.397 0.000 2.275 60 N HA 0.096 4.836 4.740 -0.000 0.000 0.236 60 N C 0.550 176.007 175.510 -0.089 0.000 1.154 60 N CA 0.116 52.963 53.050 -0.338 0.000 0.866 60 N CB 1.067 39.143 38.487 -0.685 0.000 1.093 60 N HN 0.124 nan 8.380 nan 0.000 0.515 61 G N 1.536 110.279 108.800 -0.095 0.000 2.187 61 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.261 61 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.261 61 G C 0.262 175.174 174.900 0.019 0.000 1.000 61 G CA 0.021 45.097 45.100 -0.040 0.000 0.718 61 G HN 0.395 nan 8.290 nan 0.000 0.519 62 I N 0.365 120.950 120.570 0.025 0.000 2.648 62 I HA 0.091 4.261 4.170 -0.000 0.000 0.284 62 I C 1.620 177.751 176.117 0.023 0.000 1.153 62 I CA 0.118 61.453 61.300 0.060 0.000 1.426 62 I CB 0.743 38.756 38.000 0.021 0.000 1.381 62 I HN 0.255 nan 8.210 nan 0.000 0.571 63 E N 4.321 124.533 120.200 0.021 0.000 2.122 63 E HA 0.109 4.459 4.350 -0.000 0.000 0.190 63 E C 0.185 176.748 176.600 -0.063 0.000 0.977 63 E CA 0.445 56.833 56.400 -0.020 0.000 0.820 63 E CB 0.269 29.955 29.700 -0.023 0.000 0.770 63 E HN 0.717 nan 8.360 nan 0.000 0.462 64 A N 0.853 123.616 122.820 -0.095 0.000 2.486 64 A HA 0.583 4.903 4.320 -0.000 0.000 0.300 64 A C -1.793 175.774 177.584 -0.028 0.000 1.048 64 A CA -0.643 51.269 52.037 -0.208 0.000 0.696 64 A CB 1.508 20.103 19.000 -0.676 0.000 1.278 64 A HN 0.075 nan 8.150 nan 0.000 0.405 65 L N 1.403 122.654 121.223 0.047 0.000 2.406 65 L HA 0.743 5.083 4.340 -0.000 0.000 0.272 65 L C -0.680 176.296 176.870 0.178 0.000 0.980 65 L CA 0.303 55.255 54.840 0.186 0.000 0.831 65 L CB 2.127 44.307 42.059 0.201 0.000 1.253 65 L HN 0.623 nan 8.230 nan 0.000 0.406 66 T N 6.344 121.052 114.554 0.256 0.000 2.770 66 T HA 0.631 4.981 4.350 -0.000 0.000 0.283 66 T C -0.481 174.325 174.700 0.177 0.000 0.988 66 T CA -0.268 61.979 62.100 0.245 0.000 0.957 66 T CB 0.775 69.854 68.868 0.351 0.000 0.930 66 T HN 0.420 nan 8.240 nan 0.000 0.443 67 L N 3.678 124.957 121.223 0.093 0.000 2.341 67 L HA 0.558 4.898 4.340 -0.000 0.000 0.278 67 L C -1.099 175.709 176.870 -0.104 0.000 1.005 67 L CA -1.170 53.638 54.840 -0.053 0.000 0.818 67 L CB 1.483 43.503 42.059 -0.065 0.000 1.259 67 L HN 0.657 nan 8.230 nan 0.000 0.418 68 Y N 2.605 122.588 120.300 -0.528 0.000 2.331 68 Y HA 0.648 5.198 4.550 0.000 0.000 0.334 68 Y C -0.158 175.456 175.900 -0.477 0.000 0.960 68 Y CA -0.799 56.928 58.100 -0.621 0.000 1.130 68 Y CB 1.666 39.275 38.460 -1.419 0.000 1.164 68 Y HN 0.621 nan 8.280 nan 0.000 0.458 69 A N 7.046 129.463 122.820 -0.671 0.000 2.310 69 A HA 0.342 4.662 4.320 -0.000 0.000 0.300 69 A C -1.341 175.856 177.584 -0.645 0.000 1.269 69 A CA -0.355 51.347 52.037 -0.558 0.000 0.909 69 A CB -0.513 18.212 19.000 -0.458 0.000 1.144 69 A HN 0.722 nan 8.150 nan 0.000 0.540 70 F N 3.684 123.379 119.950 -0.424 0.000 2.424 70 F HA 0.463 4.990 4.527 0.000 0.000 0.356 70 F C 0.610 176.318 175.800 -0.152 0.000 1.110 70 F CA -0.095 57.773 58.000 -0.219 0.000 1.161 70 F CB 1.216 40.230 39.000 0.022 0.000 1.115 70 F HN 0.391 nan 8.300 nan 0.000 0.507 71 S N 4.034 119.209 115.700 -0.875 0.000 2.420 71 S HA 0.248 4.718 4.470 -0.000 0.000 0.313 71 S C 0.678 174.847 174.600 -0.717 0.000 1.079 71 S CA -0.523 57.319 58.200 -0.598 0.000 1.104 71 S CB 0.713 63.677 63.200 -0.394 0.000 0.969 71 S HN 0.788 nan 8.310 nan 0.000 0.471 72 S N 3.846 119.347 115.700 -0.332 0.000 2.453 72 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 72 S C 1.522 176.115 174.600 -0.011 0.000 1.005 72 S CA 0.658 58.819 58.200 -0.064 0.000 0.949 72 S CB -0.137 63.144 63.200 0.136 0.000 0.774 72 S HN 0.823 nan 8.310 nan 0.000 0.510 73 E N 1.953 122.134 120.200 -0.032 0.000 2.400 73 E HA 0.159 4.509 4.350 -0.000 0.000 0.195 73 E C 1.344 177.951 176.600 0.011 0.000 1.012 73 E CA 0.274 56.689 56.400 0.025 0.000 0.875 73 E CB -0.427 29.290 29.700 0.028 0.000 0.859 73 E HN 0.486 nan 8.360 nan 0.000 0.498 74 N N -0.563 118.102 118.700 -0.058 0.000 2.417 74 N HA -0.181 4.559 4.740 -0.000 0.000 0.187 74 N C 0.705 176.217 175.510 0.003 0.000 1.027 74 N CA 0.652 53.665 53.050 -0.062 0.000 0.891 74 N CB -0.166 38.245 38.487 -0.127 0.000 0.956 74 N HN 0.305 nan 8.380 nan 0.000 0.442 75 W N 1.310 122.565 121.300 -0.077 0.000 2.905 75 W HA 0.161 4.821 4.660 -0.000 0.000 0.251 75 W C 1.091 177.592 176.519 -0.030 0.000 1.305 75 W CA 0.385 57.705 57.345 -0.042 0.000 1.465 75 W CB 0.170 29.617 29.460 -0.022 0.000 1.122 75 W HN 0.010 nan 8.180 nan 0.000 0.659 76 N N 0.099 118.773 118.700 -0.043 0.000 2.250 76 N HA 0.110 4.850 4.740 -0.000 0.000 0.190 76 N C -0.207 175.209 175.510 -0.156 0.000 1.116 76 N CA 0.182 53.153 53.050 -0.131 0.000 0.881 76 N CB 0.194 38.699 38.487 0.029 0.000 1.006 76 N HN 0.091 nan 8.380 nan 0.000 0.491 77 R N 1.787 122.207 120.500 -0.134 0.000 2.368 77 R HA 0.338 4.678 4.340 -0.000 0.000 0.302 77 R C -2.152 174.061 176.300 -0.145 0.000 1.002 77 R CA -1.413 54.617 56.100 -0.117 0.000 0.929 77 R CB 0.681 30.929 30.300 -0.086 0.000 1.073 77 R HN 0.037 nan 8.270 nan 0.000 0.464 78 P HA -0.040 nan 4.420 nan 0.000 0.269 78 P C -0.043 177.192 177.300 -0.108 0.000 1.215 78 P CA 0.053 63.079 63.100 -0.123 0.000 0.780 78 P CB 0.971 32.611 31.700 -0.099 0.000 0.898 79 A N 2.719 125.478 122.820 -0.101 0.000 1.978 79 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 79 A C 2.223 179.761 177.584 -0.077 0.000 1.170 79 A CA 1.637 53.624 52.037 -0.083 0.000 0.636 79 A CB -1.088 17.871 19.000 -0.068 0.000 0.810 79 A HN 0.667 nan 8.150 nan 0.000 0.448 80 Q N -0.931 118.824 119.800 -0.076 0.000 2.124 80 Q HA -0.203 4.137 4.340 -0.000 0.000 0.202 80 Q C 2.068 178.016 176.000 -0.087 0.000 0.977 80 Q CA 1.507 57.265 55.803 -0.075 0.000 0.850 80 Q CB -0.163 28.534 28.738 -0.069 0.000 0.901 80 Q HN 0.839 nan 8.270 nan 0.000 0.429 81 E N 0.299 120.446 120.200 -0.088 0.000 2.107 81 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 81 E C 1.980 178.518 176.600 -0.102 0.000 0.982 81 E CA 0.741 57.085 56.400 -0.092 0.000 0.809 81 E CB 0.274 29.924 29.700 -0.084 0.000 0.756 81 E HN 0.144 nan 8.360 nan 0.000 0.459 82 V N 0.828 120.682 119.914 -0.100 0.000 2.407 82 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 82 V C 2.278 178.306 176.094 -0.110 0.000 1.055 82 V CA 1.886 64.121 62.300 -0.107 0.000 1.049 82 V CB -0.394 31.372 31.823 -0.096 0.000 0.662 82 V HN 0.220 nan 8.190 nan 0.000 0.455 83 S N 0.405 116.041 115.700 -0.106 0.000 2.368 83 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 83 S C 2.251 176.736 174.600 -0.192 0.000 1.029 83 S CA 1.310 59.433 58.200 -0.128 0.000 0.988 83 S CB -0.481 62.654 63.200 -0.107 0.000 0.838 83 S HN 0.646 nan 8.310 nan 0.000 0.462 84 A N 1.750 124.469 122.820 -0.169 0.000 1.877 84 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 84 A C 2.103 179.577 177.584 -0.184 0.000 1.186 84 A CA 1.088 53.009 52.037 -0.193 0.000 0.620 84 A CB -0.845 18.058 19.000 -0.162 0.000 0.822 84 A HN 0.437 nan 8.150 nan 0.000 0.443 85 L N -0.686 120.452 121.223 -0.142 0.000 2.187 85 L HA -0.237 4.103 4.340 -0.000 0.000 0.213 85 L C 2.651 179.476 176.870 -0.075 0.000 1.100 85 L CA 0.986 55.760 54.840 -0.110 0.000 0.765 85 L CB -0.529 41.457 42.059 -0.123 0.000 0.904 85 L HN 0.387 nan 8.230 nan 0.000 0.437 86 M N -0.761 118.771 119.600 -0.113 0.000 2.159 86 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 86 M C 1.933 178.192 176.300 -0.068 0.000 1.063 86 M CA 1.487 56.760 55.300 -0.045 0.000 1.110 86 M CB -0.970 31.561 32.600 -0.115 0.000 1.374 86 M HN 0.290 nan 8.290 nan 0.000 0.411 87 E N 0.760 120.824 120.200 -0.226 0.000 1.997 87 E HA -0.168 4.182 4.350 -0.000 0.000 0.201 87 E C 2.169 178.740 176.600 -0.048 0.000 1.011 87 E CA 1.198 57.468 56.400 -0.216 0.000 0.847 87 E CB -0.376 29.085 29.700 -0.399 0.000 0.787 87 E HN 0.370 nan 8.360 nan 0.000 0.472 88 L N 0.284 121.411 121.223 -0.159 0.000 2.034 88 L HA -0.272 4.068 4.340 -0.000 0.000 0.217 88 L C 2.534 179.495 176.870 0.152 0.000 1.077 88 L CA 1.387 56.203 54.840 -0.040 0.000 0.769 88 L CB -0.656 41.362 42.059 -0.068 0.000 0.890 88 L HN 0.167 nan 8.230 nan 0.000 0.435 89 F N 0.670 120.616 119.950 -0.007 0.000 2.000 89 F HA -0.264 4.263 4.527 -0.000 0.000 0.296 89 F C 2.360 178.214 175.800 0.090 0.000 1.159 89 F CA 2.177 60.184 58.000 0.012 0.000 1.183 89 F CB -0.577 38.409 39.000 -0.023 0.000 0.959 89 F HN -0.260 nan 8.300 nan 0.000 0.490 90 V N -1.143 118.919 119.914 0.246 0.000 2.594 90 V HA -0.306 3.814 4.120 -0.000 0.000 0.253 90 V C 2.037 178.216 176.094 0.142 0.000 1.069 90 V CA 1.717 64.102 62.300 0.141 0.000 1.082 90 V CB -1.154 30.878 31.823 0.348 0.000 0.680 90 V HN 0.532 nan 8.190 nan 0.000 0.469 91 W N 0.627 121.918 121.300 -0.015 0.000 2.353 91 W HA -0.149 4.511 4.660 -0.000 0.000 0.319 91 W C 2.717 179.201 176.519 -0.059 0.000 1.207 91 W CA 2.263 59.591 57.345 -0.027 0.000 1.291 91 W CB -0.954 28.492 29.460 -0.024 0.000 1.159 91 W HN 0.195 nan 8.180 nan 0.000 0.478 92 A N -0.327 122.603 122.820 0.182 0.000 1.927 92 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 92 A C 1.829 179.383 177.584 -0.050 0.000 1.185 92 A CA 1.826 53.891 52.037 0.045 0.000 0.639 92 A CB -1.239 17.751 19.000 -0.017 0.000 0.820 92 A HN 0.268 nan 8.150 nan 0.000 0.451 93 L N -0.202 120.940 121.223 -0.135 0.000 2.786 93 L HA -0.033 4.307 4.340 -0.000 0.000 0.250 93 L C 1.102 177.919 176.870 -0.088 0.000 1.151 93 L CA 1.588 56.334 54.840 -0.155 0.000 0.910 93 L CB -0.611 41.301 42.059 -0.244 0.000 1.082 93 L HN 0.399 nan 8.230 nan 0.000 0.433 94 D N -2.209 118.148 120.400 -0.071 0.000 2.369 94 D HA -0.092 4.548 4.640 -0.000 0.000 0.231 94 D C 2.208 178.470 176.300 -0.063 0.000 0.967 94 D CA 1.099 55.046 54.000 -0.088 0.000 0.905 94 D CB 0.389 41.095 40.800 -0.156 0.000 1.044 94 D HN 0.255 nan 8.370 nan 0.000 0.487 95 S N -0.335 115.340 115.700 -0.042 0.000 2.474 95 S HA -0.091 4.379 4.470 -0.000 0.000 0.235 95 S C 1.435 176.029 174.600 -0.011 0.000 0.997 95 S CA 0.856 59.043 58.200 -0.021 0.000 0.949 95 S CB -0.199 62.999 63.200 -0.003 0.000 0.766 95 S HN 0.153 nan 8.310 nan 0.000 0.517 96 E N 0.623 120.811 120.200 -0.020 0.000 2.318 96 E HA 0.054 4.404 4.350 -0.000 0.000 0.193 96 E C 2.141 178.746 176.600 0.008 0.000 0.998 96 E CA 0.457 56.851 56.400 -0.009 0.000 0.859 96 E CB -0.284 29.396 29.700 -0.033 0.000 0.812 96 E HN 0.427 nan 8.360 nan 0.000 0.492 97 V N 2.089 122.000 119.914 -0.005 0.000 2.332 97 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 97 V C 2.234 178.360 176.094 0.054 0.000 1.055 97 V CA 1.831 64.137 62.300 0.009 0.000 1.038 97 V CB -0.430 31.378 31.823 -0.026 0.000 0.651 97 V HN 0.240 nan 8.190 nan 0.000 0.450 98 K N 0.044 120.471 120.400 0.045 0.000 2.032 98 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 98 K C 2.498 179.168 176.600 0.116 0.000 1.048 98 K CA 1.772 58.107 56.287 0.080 0.000 0.927 98 K CB -0.444 32.082 32.500 0.044 0.000 0.712 98 K HN 0.442 nan 8.250 nan 0.000 0.441 99 S N 1.162 116.924 115.700 0.104 0.000 2.368 99 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 99 S C 1.999 176.743 174.600 0.239 0.000 1.029 99 S CA 0.811 59.108 58.200 0.162 0.000 0.988 99 S CB -0.206 63.065 63.200 0.119 0.000 0.838 99 S HN 0.198 nan 8.310 nan 0.000 0.462 100 L N 0.488 121.805 121.223 0.156 0.000 2.046 100 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 100 L C 2.660 179.637 176.870 0.178 0.000 1.077 100 L CA 1.911 56.842 54.840 0.152 0.000 0.747 100 L CB -0.702 41.413 42.059 0.092 0.000 0.896 100 L HN 0.467 nan 8.230 nan 0.000 0.432 101 H N 0.446 119.547 119.070 0.052 0.000 2.321 101 H HA -0.116 4.440 4.556 -0.000 0.000 0.300 101 H C 2.352 177.681 175.328 0.003 0.000 1.087 101 H CA 1.646 57.707 56.048 0.022 0.000 1.319 101 H CB 0.083 29.848 29.762 0.004 0.000 1.379 101 H HN 0.066 nan 8.280 nan 0.000 0.501 102 R N -0.679 119.777 120.500 -0.073 0.000 2.159 102 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 102 R C 1.158 177.257 176.300 -0.335 0.000 1.131 102 R CA 1.225 57.190 56.100 -0.225 0.000 0.982 102 R CB -0.174 30.028 30.300 -0.162 0.000 0.868 102 R HN 0.597 nan 8.270 nan 0.000 0.453 103 H N -0.321 118.711 119.070 -0.064 0.000 2.524 103 H HA 0.057 4.613 4.556 -0.000 0.000 0.280 103 H C 0.247 175.542 175.328 -0.055 0.000 1.018 103 H CA -0.060 55.960 56.048 -0.047 0.000 1.165 103 H CB 0.123 29.877 29.762 -0.014 0.000 1.411 103 H HN 0.136 nan 8.280 nan 0.000 0.569 104 N N 0.468 119.135 118.700 -0.056 0.000 2.747 104 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 104 N C -1.091 174.433 175.510 0.024 0.000 1.107 104 N CA 0.385 53.409 53.050 -0.044 0.000 0.707 104 N CB -1.529 36.926 38.487 -0.054 0.000 1.054 104 N HN 0.014 nan 8.380 nan 0.000 0.555 105 V N 0.741 120.694 119.914 0.065 0.000 2.539 105 V HA 0.354 4.474 4.120 -0.000 0.000 0.292 105 V C 0.996 177.133 176.094 0.071 0.000 1.045 105 V CA -0.551 61.789 62.300 0.066 0.000 0.945 105 V CB 1.604 33.474 31.823 0.078 0.000 0.993 105 V HN 0.259 nan 8.190 nan 0.000 0.464 106 R N 3.667 124.195 120.500 0.045 0.000 2.207 106 R HA 0.528 4.868 4.340 -0.000 0.000 0.334 106 R C -1.038 175.279 176.300 0.028 0.000 1.013 106 R CA -0.609 55.514 56.100 0.038 0.000 0.858 106 R CB 0.881 31.191 30.300 0.016 0.000 1.094 106 R HN 0.602 nan 8.270 nan 0.000 0.457 107 L N 4.355 125.596 121.223 0.030 0.000 2.312 107 L HA 0.534 4.874 4.340 -0.000 0.000 0.281 107 L C -0.882 175.998 176.870 0.017 0.000 1.070 107 L CA 0.013 54.867 54.840 0.023 0.000 0.805 107 L CB 1.041 43.112 42.059 0.020 0.000 1.174 107 L HN 0.627 nan 8.230 nan 0.000 0.434 108 R N 5.848 126.362 120.500 0.024 0.000 2.651 108 R HA 0.544 4.884 4.340 -0.000 0.000 0.278 108 R C -1.494 174.835 176.300 0.048 0.000 1.010 108 R CA -0.738 55.380 56.100 0.030 0.000 0.896 108 R CB 1.961 32.275 30.300 0.024 0.000 1.211 108 R HN 0.493 nan 8.270 nan 0.000 0.456 109 I N 4.741 125.344 120.570 0.055 0.000 2.378 109 I HA 0.458 4.628 4.170 -0.000 0.000 0.291 109 I C 0.614 176.791 176.117 0.101 0.000 0.992 109 I CA -0.814 60.530 61.300 0.074 0.000 1.154 109 I CB 1.476 39.509 38.000 0.055 0.000 1.315 109 I HN 0.553 nan 8.210 nan 0.000 0.448 110 I N 2.746 123.402 120.570 0.144 0.000 2.530 110 I HA 1.018 5.188 4.170 -0.000 0.000 0.297 110 I C 0.152 176.452 176.117 0.306 0.000 1.011 110 I CA -0.357 61.089 61.300 0.244 0.000 1.107 110 I CB 2.166 40.314 38.000 0.246 0.000 1.285 110 I HN 0.666 nan 8.210 nan 0.000 0.436 111 G N 3.628 112.624 108.800 0.327 0.000 2.359 111 G HA2 0.008 3.968 3.960 -0.000 0.000 0.303 111 G HA3 0.008 3.968 3.960 -0.000 0.000 0.303 111 G C -2.016 172.518 174.900 -0.610 0.000 1.293 111 G CA -0.740 44.281 45.100 -0.132 0.000 0.964 111 G HN 0.880 nan 8.290 nan 0.000 0.531 112 D N 0.467 120.195 120.400 -1.119 0.000 2.468 112 D HA 0.471 5.111 4.640 -0.000 0.000 0.218 112 D C 1.574 177.512 176.300 -0.603 0.000 1.155 112 D CA 0.454 53.950 54.000 -0.839 0.000 0.924 112 D CB 0.450 40.593 40.800 -1.094 0.000 1.029 112 D HN 0.684 nan 8.370 nan 0.000 0.515 113 T N -0.766 113.455 114.554 -0.556 0.000 3.145 113 T HA 0.021 4.371 4.350 -0.000 0.000 0.255 113 T C 1.634 176.140 174.700 -0.324 0.000 1.039 113 T CA 0.235 61.764 62.100 -0.952 0.000 0.928 113 T CB -0.134 68.272 68.868 -0.771 0.000 1.029 113 T HN 0.170 nan 8.240 nan 0.000 0.554 114 S N 1.931 117.566 115.700 -0.109 0.000 2.423 114 S HA -0.108 4.362 4.470 -0.000 0.000 0.231 114 S C 2.014 176.673 174.600 0.099 0.000 1.014 114 S CA 0.460 58.679 58.200 0.033 0.000 0.965 114 S CB -0.490 62.753 63.200 0.073 0.000 0.785 114 S HN 0.625 nan 8.310 nan 0.000 0.495 115 R N -0.580 120.009 120.500 0.148 0.000 2.297 115 R HA 0.214 4.554 4.340 -0.000 0.000 0.197 115 R C -0.461 176.020 176.300 0.301 0.000 0.943 115 R CA -0.297 55.917 56.100 0.191 0.000 1.038 115 R CB -0.163 30.233 30.300 0.160 0.000 0.957 115 R HN 0.285 nan 8.270 nan 0.000 0.484 116 F N 2.554 122.519 119.950 0.025 0.000 2.553 116 F HA 0.010 4.537 4.527 0.000 0.000 0.356 116 F C 0.759 176.591 175.800 0.053 0.000 1.142 116 F CA -0.858 57.168 58.000 0.043 0.000 1.322 116 F CB 0.037 39.070 39.000 0.056 0.000 1.126 116 F HN 0.188 nan 8.300 nan 0.000 0.599 117 N N -0.287 118.510 118.700 0.162 0.000 2.454 117 N HA 0.004 4.744 4.740 -0.000 0.000 0.254 117 N C 0.882 176.480 175.510 0.148 0.000 1.228 117 N CA 0.523 53.649 53.050 0.126 0.000 0.900 117 N CB 0.687 39.230 38.487 0.093 0.000 1.089 117 N HN 0.550 nan 8.380 nan 0.000 0.449 118 S N 2.443 118.207 115.700 0.107 0.000 2.420 118 S HA -0.327 4.143 4.470 -0.000 0.000 0.237 118 S C 1.781 176.425 174.600 0.073 0.000 1.023 118 S CA 1.112 59.364 58.200 0.086 0.000 0.991 118 S CB -0.492 62.745 63.200 0.061 0.000 0.792 118 S HN 0.775 nan 8.310 nan 0.000 0.488 119 R N 0.188 120.732 120.500 0.074 0.000 2.075 119 R HA -0.000 4.340 4.340 -0.000 0.000 0.232 119 R C 2.329 178.644 176.300 0.025 0.000 1.126 119 R CA 1.442 57.567 56.100 0.042 0.000 0.963 119 R CB -0.444 29.891 30.300 0.058 0.000 0.858 119 R HN 0.463 nan 8.270 nan 0.000 0.435 120 L N 1.356 122.633 121.223 0.090 0.000 2.156 120 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 120 L C 1.997 178.934 176.870 0.112 0.000 1.095 120 L CA 1.679 56.578 54.840 0.097 0.000 0.770 120 L CB -0.420 41.789 42.059 0.251 0.000 0.914 120 L HN 0.248 nan 8.230 nan 0.000 0.439 121 Q N -0.805 119.075 119.800 0.133 0.000 2.167 121 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 121 Q C 2.003 178.029 176.000 0.045 0.000 0.970 121 Q CA 1.600 57.460 55.803 0.096 0.000 0.855 121 Q CB -0.090 28.706 28.738 0.096 0.000 0.911 121 Q HN 0.655 nan 8.270 nan 0.000 0.438 122 E N 1.268 121.486 120.200 0.029 0.000 2.047 122 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 122 E C 1.934 178.523 176.600 -0.018 0.000 0.987 122 E CA 0.730 57.132 56.400 0.003 0.000 0.799 122 E CB 0.142 29.840 29.700 -0.005 0.000 0.752 122 E HN 0.198 nan 8.360 nan 0.000 0.449 123 R N 0.247 120.725 120.500 -0.036 0.000 2.091 123 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 123 R C 2.488 178.762 176.300 -0.042 0.000 1.136 123 R CA 1.749 57.808 56.100 -0.069 0.000 0.959 123 R CB -0.296 29.927 30.300 -0.128 0.000 0.856 123 R HN 0.310 nan 8.270 nan 0.000 0.437 124 I N -0.019 120.547 120.570 -0.008 0.000 2.226 124 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 124 I C 2.746 178.860 176.117 -0.004 0.000 1.100 124 I CA 1.170 62.473 61.300 0.004 0.000 1.374 124 I CB -0.278 37.740 38.000 0.031 0.000 1.057 124 I HN 0.181 nan 8.210 nan 0.000 0.413 125 R N 1.265 121.764 120.500 -0.002 0.000 2.081 125 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 125 R C 2.334 178.622 176.300 -0.020 0.000 1.131 125 R CA 1.307 57.404 56.100 -0.005 0.000 0.960 125 R CB -0.004 30.296 30.300 0.001 0.000 0.856 125 R HN 0.197 nan 8.270 nan 0.000 0.436 126 K N 0.161 120.542 120.400 -0.032 0.000 2.032 126 K HA -0.106 4.213 4.320 -0.000 0.000 0.209 126 K C 2.165 178.728 176.600 -0.062 0.000 1.048 126 K CA 1.788 58.046 56.287 -0.049 0.000 0.927 126 K CB -0.331 32.133 32.500 -0.059 0.000 0.712 126 K HN 0.138 nan 8.250 nan 0.000 0.441 127 S N 1.316 116.981 115.700 -0.058 0.000 2.370 127 S HA -0.158 4.312 4.470 -0.000 0.000 0.226 127 S C 1.879 176.451 174.600 -0.048 0.000 1.033 127 S CA 1.397 59.561 58.200 -0.060 0.000 1.011 127 S CB -0.131 63.042 63.200 -0.044 0.000 0.852 127 S HN 0.370 nan 8.310 nan 0.000 0.457 128 E N 1.007 121.190 120.200 -0.028 0.000 2.072 128 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 128 E C 2.409 178.994 176.600 -0.024 0.000 0.985 128 E CA 0.910 57.300 56.400 -0.016 0.000 0.801 128 E CB -0.245 29.453 29.700 -0.003 0.000 0.750 128 E HN 0.497 nan 8.360 nan 0.000 0.452 129 A N 1.513 124.313 122.820 -0.032 0.000 1.877 129 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 129 A C 2.219 179.771 177.584 -0.055 0.000 1.186 129 A CA 1.177 53.193 52.037 -0.034 0.000 0.620 129 A CB -0.665 18.315 19.000 -0.033 0.000 0.822 129 A HN 0.246 nan 8.150 nan 0.000 0.443 130 L N 0.527 121.692 121.223 -0.096 0.000 2.013 130 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 130 L C 2.447 179.215 176.870 -0.172 0.000 1.073 130 L CA 3.063 57.793 54.840 -0.183 0.000 0.753 130 L CB -0.784 41.110 42.059 -0.276 0.000 0.890 130 L HN 0.530 nan 8.230 nan 0.000 0.432 131 T N -3.818 110.687 114.554 -0.083 0.000 3.107 131 T HA 0.290 4.640 4.350 -0.000 0.000 0.249 131 T C 1.747 176.475 174.700 0.047 0.000 1.096 131 T CA 0.323 62.452 62.100 0.048 0.000 1.012 131 T CB -0.365 68.544 68.868 0.069 0.000 0.977 131 T HN 0.354 nan 8.240 nan 0.000 0.527 132 A N 1.740 124.568 122.820 0.013 0.000 1.978 132 A HA 0.214 4.534 4.320 -0.000 0.000 0.220 132 A C 2.410 180.004 177.584 0.017 0.000 1.170 132 A CA 1.408 53.450 52.037 0.010 0.000 0.636 132 A CB -1.265 17.734 19.000 -0.002 0.000 0.810 132 A HN 0.625 nan 8.150 nan 0.000 0.448 133 G N -0.785 108.033 108.800 0.029 0.000 3.141 133 G HA2 0.123 4.083 3.960 -0.000 0.000 0.218 133 G HA3 0.123 4.083 3.960 -0.000 0.000 0.218 133 G C 0.209 175.129 174.900 0.034 0.000 1.170 133 G CA -0.392 44.725 45.100 0.027 0.000 0.769 133 G HN 0.389 nan 8.290 nan 0.000 0.546 134 N N 0.719 119.449 118.700 0.050 0.000 2.453 134 N HA 0.181 4.921 4.740 -0.000 0.000 0.253 134 N C 1.292 176.810 175.510 0.012 0.000 1.252 134 N CA 0.582 53.654 53.050 0.037 0.000 0.917 134 N CB 1.290 39.814 38.487 0.061 0.000 1.117 134 N HN 0.122 nan 8.380 nan 0.000 0.442 135 T N -3.244 111.309 114.554 -0.002 0.000 3.129 135 T HA 0.342 4.692 4.350 -0.000 0.000 0.267 135 T C 0.920 175.613 174.700 -0.011 0.000 1.018 135 T CA -0.475 61.620 62.100 -0.008 0.000 0.903 135 T CB -0.021 68.839 68.868 -0.014 0.000 1.067 135 T HN 0.377 nan 8.240 nan 0.000 0.549 136 G N 1.673 110.470 108.800 -0.005 0.000 2.714 136 G HA2 0.554 4.514 3.960 -0.000 0.000 0.197 136 G HA3 0.554 4.514 3.960 -0.000 0.000 0.197 136 G C -0.331 174.568 174.900 -0.003 0.000 1.449 136 G CA -0.998 44.100 45.100 -0.004 0.000 1.065 136 G HN 0.436 nan 8.290 nan 0.000 0.575 137 L N 0.191 121.416 121.223 0.004 0.000 2.514 137 L HA 0.310 4.650 4.340 -0.000 0.000 0.280 137 L C 0.359 177.231 176.870 0.002 0.000 1.223 137 L CA 0.487 55.330 54.840 0.004 0.000 0.864 137 L CB 0.575 42.648 42.059 0.022 0.000 1.118 137 L HN 0.284 nan 8.230 nan 0.000 0.494 138 T N 6.741 121.282 114.554 -0.021 0.000 2.733 138 T HA 0.426 4.776 4.350 -0.000 0.000 0.294 138 T C -0.593 174.095 174.700 -0.019 0.000 0.956 138 T CA -0.179 61.903 62.100 -0.031 0.000 0.987 138 T CB 0.486 69.310 68.868 -0.075 0.000 0.920 138 T HN 0.487 nan 8.240 nan 0.000 0.470 139 L N 5.275 126.505 121.223 0.012 0.000 2.280 139 L HA 0.503 4.843 4.340 -0.000 0.000 0.287 139 L C -0.654 176.240 176.870 0.039 0.000 1.023 139 L CA -0.378 54.484 54.840 0.037 0.000 0.819 139 L CB 0.507 42.596 42.059 0.049 0.000 1.212 139 L HN 0.486 nan 8.230 nan 0.000 0.420 140 N N 5.940 124.674 118.700 0.057 0.000 2.424 140 N HA 0.559 5.299 4.740 -0.000 0.000 0.271 140 N C -1.067 174.498 175.510 0.091 0.000 0.985 140 N CA -0.347 52.746 53.050 0.072 0.000 0.921 140 N CB 1.554 40.095 38.487 0.091 0.000 1.149 140 N HN 0.510 nan 8.380 nan 0.000 0.492 141 I N 1.785 122.409 120.570 0.089 0.000 2.362 141 I HA 0.408 4.578 4.170 -0.000 0.000 0.289 141 I C 0.111 176.314 176.117 0.142 0.000 0.994 141 I CA -0.957 60.408 61.300 0.108 0.000 1.158 141 I CB 1.478 39.532 38.000 0.089 0.000 1.315 141 I HN 0.503 nan 8.210 nan 0.000 0.451 142 A N 5.591 128.501 122.820 0.149 0.000 2.409 142 A HA 0.746 5.066 4.320 -0.000 0.000 0.262 142 A C -0.010 177.681 177.584 0.177 0.000 1.113 142 A CA -0.198 51.953 52.037 0.190 0.000 0.790 142 A CB 0.310 19.476 19.000 0.275 0.000 1.046 142 A HN 0.840 nan 8.150 nan 0.000 0.496 143 A N 3.315 126.240 122.820 0.174 0.000 2.414 143 A HA 0.598 4.918 4.320 -0.000 0.000 0.286 143 A C 0.179 177.774 177.584 0.019 0.000 1.073 143 A CA -0.419 51.694 52.037 0.127 0.000 0.727 143 A CB 0.259 19.402 19.000 0.239 0.000 1.215 143 A HN 1.705 nan 8.150 nan 0.000 0.430 144 N N -0.037 118.656 118.700 -0.013 0.000 2.738 144 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 144 N C -0.897 174.490 175.510 -0.205 0.000 1.047 144 N CA 1.308 54.298 53.050 -0.100 0.000 0.707 144 N CB -1.715 36.700 38.487 -0.120 0.000 0.937 144 N HN 0.886 nan 8.380 nan 0.000 0.545 145 Y N -0.341 119.912 120.300 -0.078 0.000 2.387 145 Y HA 0.668 5.218 4.550 -0.000 0.000 0.336 145 Y C 0.696 176.738 175.900 0.236 0.000 1.067 145 Y CA 0.130 58.255 58.100 0.041 0.000 1.114 145 Y CB 1.525 40.150 38.460 0.276 0.000 1.208 145 Y HN 0.183 nan 8.280 nan 0.000 0.458 146 G N 1.996 110.457 108.800 -0.566 0.000 2.682 146 G HA2 0.418 4.378 3.960 -0.000 0.000 0.300 146 G HA3 0.418 4.378 3.960 -0.000 0.000 0.300 146 G C 0.275 174.935 174.900 -0.399 0.000 1.391 146 G CA -0.369 44.625 45.100 -0.177 0.000 0.990 146 G HN 1.006 nan 8.290 nan 0.000 0.501 147 G N 0.542 109.334 108.800 -0.014 0.000 2.402 147 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 147 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 147 G C 1.638 176.554 174.900 0.027 0.000 1.162 147 G CA 0.582 45.727 45.100 0.075 0.000 0.777 147 G HN 0.586 nan 8.290 nan 0.000 0.539 148 R N -0.967 119.562 120.500 0.048 0.000 2.075 148 R HA -0.097 4.243 4.340 -0.000 0.000 0.232 148 R C 2.284 178.579 176.300 -0.008 0.000 1.126 148 R CA 1.350 57.469 56.100 0.033 0.000 0.963 148 R CB -0.480 29.856 30.300 0.061 0.000 0.858 148 R HN 0.563 nan 8.270 nan 0.000 0.435 149 W N 2.881 124.104 121.300 -0.128 0.000 2.338 149 W HA -0.231 4.429 4.660 0.000 0.000 0.304 149 W C 1.751 178.182 176.519 -0.148 0.000 1.212 149 W CA 1.729 58.993 57.345 -0.136 0.000 1.264 149 W CB -0.457 28.900 29.460 -0.172 0.000 1.142 149 W HN 0.036 nan 8.180 nan 0.000 0.512 150 D N 0.578 120.688 120.400 -0.483 0.000 2.106 150 D HA -0.257 4.383 4.640 -0.000 0.000 0.191 150 D C 2.095 178.072 176.300 -0.539 0.000 0.997 150 D CA 2.505 56.090 54.000 -0.691 0.000 0.834 150 D CB -0.612 40.112 40.800 -0.126 0.000 0.956 150 D HN 0.344 nan 8.370 nan 0.000 0.448 151 I N -0.216 120.162 120.570 -0.319 0.000 2.226 151 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 151 I C 2.578 178.498 176.117 -0.328 0.000 1.100 151 I CA 0.501 61.626 61.300 -0.292 0.000 1.374 151 I CB -0.042 37.878 38.000 -0.134 0.000 1.057 151 I HN -0.045 nan 8.210 nan 0.000 0.413 152 V N 1.133 120.850 119.914 -0.328 0.000 2.358 152 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 152 V C 2.502 178.378 176.094 -0.363 0.000 1.047 152 V CA 2.138 64.267 62.300 -0.284 0.000 1.035 152 V CB -0.779 30.927 31.823 -0.196 0.000 0.658 152 V HN 0.578 nan 8.190 nan 0.000 0.452 153 Q N 1.334 120.772 119.800 -0.603 0.000 2.170 153 Q HA -0.056 4.284 4.340 -0.000 0.000 0.203 153 Q C 2.068 177.854 176.000 -0.357 0.000 0.976 153 Q CA 2.294 57.791 55.803 -0.510 0.000 0.858 153 Q CB -1.254 27.026 28.738 -0.763 0.000 0.907 153 Q HN 0.436 nan 8.270 nan 0.000 0.433 154 G N 0.523 109.097 108.800 -0.378 0.000 2.403 154 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 154 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 154 G C 1.463 176.181 174.900 -0.305 0.000 1.154 154 G CA 0.702 45.632 45.100 -0.284 0.000 0.784 154 G HN 0.255 nan 8.290 nan 0.000 0.538 155 V N 0.734 120.476 119.914 -0.286 0.000 2.343 155 V HA -0.199 3.921 4.120 -0.000 0.000 0.247 155 V C 2.956 178.925 176.094 -0.209 0.000 1.051 155 V CA 2.033 64.191 62.300 -0.237 0.000 1.036 155 V CB -0.455 31.256 31.823 -0.187 0.000 0.654 155 V HN 0.324 nan 8.190 nan 0.000 0.451 156 R N -0.523 119.863 120.500 -0.189 0.000 2.091 156 R HA -0.232 4.108 4.340 -0.000 0.000 0.238 156 R C 2.425 178.631 176.300 -0.155 0.000 1.136 156 R CA 1.872 57.885 56.100 -0.145 0.000 0.959 156 R CB -0.383 29.846 30.300 -0.119 0.000 0.856 156 R HN 0.590 nan 8.270 nan 0.000 0.437 157 Q N 0.373 120.056 119.800 -0.194 0.000 2.096 157 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 157 Q C 2.180 178.011 176.000 -0.282 0.000 0.982 157 Q CA 1.312 56.990 55.803 -0.208 0.000 0.850 157 Q CB -0.069 28.540 28.738 -0.215 0.000 0.901 157 Q HN 0.380 nan 8.270 nan 0.000 0.422 158 L N -0.431 120.574 121.223 -0.363 0.000 2.156 158 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 158 L C 2.410 179.174 176.870 -0.177 0.000 1.095 158 L CA 0.702 55.357 54.840 -0.308 0.000 0.770 158 L CB -0.549 41.327 42.059 -0.304 0.000 0.914 158 L HN 0.211 nan 8.230 nan 0.000 0.439 159 A N -0.396 122.334 122.820 -0.150 0.000 1.972 159 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 159 A C 2.211 179.746 177.584 -0.080 0.000 1.169 159 A CA 1.227 53.203 52.037 -0.100 0.000 0.635 159 A CB -0.240 18.707 19.000 -0.088 0.000 0.810 159 A HN 0.318 nan 8.150 nan 0.000 0.446 160 E N 0.276 120.424 120.200 -0.086 0.000 2.072 160 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 160 E C 1.906 178.473 176.600 -0.056 0.000 0.985 160 E CA 1.075 57.438 56.400 -0.061 0.000 0.801 160 E CB -0.258 29.409 29.700 -0.055 0.000 0.750 160 E HN 0.630 nan 8.360 nan 0.000 0.452 161 K N 0.487 120.843 120.400 -0.072 0.000 2.097 161 K HA -0.082 4.238 4.320 -0.000 0.000 0.206 161 K C 2.210 178.782 176.600 -0.047 0.000 1.049 161 K CA 0.827 57.080 56.287 -0.057 0.000 0.933 161 K CB -0.037 32.421 32.500 -0.070 0.000 0.717 161 K HN -0.044 nan 8.250 nan 0.000 0.442 162 V N 1.286 121.167 119.914 -0.056 0.000 2.358 162 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 162 V C 2.372 178.446 176.094 -0.033 0.000 1.047 162 V CA 1.643 63.917 62.300 -0.044 0.000 1.035 162 V CB -0.327 31.467 31.823 -0.049 0.000 0.658 162 V HN 0.379 nan 8.190 nan 0.000 0.452 163 Q N -0.978 118.801 119.800 -0.035 0.000 2.230 163 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 163 Q C 2.269 178.256 176.000 -0.021 0.000 0.963 163 Q CA 0.987 56.774 55.803 -0.026 0.000 0.866 163 Q CB 0.079 28.801 28.738 -0.026 0.000 0.931 163 Q HN 0.548 nan 8.270 nan 0.000 0.452 164 Q N -1.166 118.620 119.800 -0.022 0.000 2.230 164 Q HA -0.016 4.324 4.340 -0.000 0.000 0.202 164 Q C 1.316 177.307 176.000 -0.014 0.000 0.963 164 Q CA 1.317 57.110 55.803 -0.017 0.000 0.866 164 Q CB 0.483 29.211 28.738 -0.017 0.000 0.931 164 Q HN 0.599 nan 8.270 nan 0.000 0.452 165 G N 0.353 109.143 108.800 -0.016 0.000 2.184 165 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.206 165 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.206 165 G C 0.706 175.598 174.900 -0.013 0.000 0.995 165 G CA 0.242 45.334 45.100 -0.013 0.000 0.651 165 G HN 0.307 nan 8.290 nan 0.000 0.511 166 N N -0.305 118.386 118.700 -0.015 0.000 2.412 166 N HA 0.205 4.945 4.740 -0.000 0.000 0.184 166 N C 0.172 175.672 175.510 -0.016 0.000 1.101 166 N CA 0.742 53.784 53.050 -0.013 0.000 0.881 166 N CB 0.768 39.249 38.487 -0.011 0.000 0.969 166 N HN 0.560 nan 8.380 nan 0.000 0.459 167 L N 1.133 122.343 121.223 -0.022 0.000 2.438 167 L HA 0.301 4.641 4.340 -0.000 0.000 0.270 167 L C -1.260 175.596 176.870 -0.024 0.000 0.972 167 L CA -0.553 54.272 54.840 -0.025 0.000 0.831 167 L CB 2.020 44.055 42.059 -0.040 0.000 1.273 167 L HN -0.199 nan 8.230 nan 0.000 0.405 168 Q N 5.854 125.643 119.800 -0.018 0.000 2.294 168 Q HA 0.307 4.647 4.340 -0.000 0.000 0.257 168 Q C -1.879 174.110 176.000 -0.018 0.000 0.955 168 Q CA -1.920 53.873 55.803 -0.016 0.000 0.936 168 Q CB 1.561 30.293 28.738 -0.009 0.000 1.188 168 Q HN 0.452 nan 8.270 nan 0.000 0.420 169 P HA -0.273 nan 4.420 nan 0.000 0.220 169 P C 0.494 177.786 177.300 -0.014 0.000 1.155 169 P CA 2.001 65.088 63.100 -0.021 0.000 0.880 169 P CB 0.201 31.890 31.700 -0.018 0.000 0.790 170 D N -1.602 118.793 120.400 -0.008 0.000 2.378 170 D HA -0.167 4.473 4.640 -0.000 0.000 0.222 170 D C 1.566 177.867 176.300 0.001 0.000 0.980 170 D CA 0.796 54.795 54.000 -0.002 0.000 0.907 170 D CB -0.800 39.999 40.800 -0.001 0.000 0.899 170 D HN 0.271 nan 8.370 nan 0.000 0.527 171 Q N -0.617 119.181 119.800 -0.003 0.000 2.392 171 Q HA 0.171 4.511 4.340 -0.000 0.000 0.203 171 Q C -0.254 175.748 176.000 0.003 0.000 0.917 171 Q CA -0.275 55.529 55.803 0.001 0.000 0.939 171 Q CB 0.480 29.216 28.738 -0.002 0.000 1.063 171 Q HN 0.338 nan 8.270 nan 0.000 0.516 172 I N 2.802 123.370 120.570 -0.003 0.000 2.436 172 I HA -0.011 4.159 4.170 -0.000 0.000 0.289 172 I C 0.051 176.182 176.117 0.022 0.000 1.083 172 I CA 0.022 61.320 61.300 -0.003 0.000 1.372 172 I CB 0.236 38.222 38.000 -0.023 0.000 1.408 172 I HN 0.086 nan 8.210 nan 0.000 0.516 173 D N 3.496 123.921 120.400 0.042 0.000 2.714 173 D HA 0.307 4.947 4.640 -0.000 0.000 0.278 173 D C 0.534 176.912 176.300 0.130 0.000 1.102 173 D CA -0.684 53.361 54.000 0.074 0.000 1.108 173 D CB 0.438 41.277 40.800 0.064 0.000 1.444 173 D HN 0.389 nan 8.370 nan 0.000 0.568 174 E N -0.278 120.032 120.200 0.183 0.000 2.031 174 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 174 E C 1.430 178.227 176.600 0.328 0.000 0.994 174 E CA 1.413 58.018 56.400 0.342 0.000 0.800 174 E CB -0.080 29.771 29.700 0.252 0.000 0.752 174 E HN 0.484 nan 8.360 nan 0.000 0.447 175 E N 0.648 120.968 120.200 0.200 0.000 2.097 175 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 175 E C 1.922 178.597 176.600 0.125 0.000 1.000 175 E CA 1.360 57.856 56.400 0.159 0.000 0.804 175 E CB -0.151 29.610 29.700 0.101 0.000 0.740 175 E HN 0.255 nan 8.360 nan 0.000 0.454 176 M N -0.041 119.617 119.600 0.097 0.000 2.156 176 M HA -0.072 4.408 4.480 -0.000 0.000 0.264 176 M C 1.956 178.292 176.300 0.060 0.000 1.067 176 M CA 1.046 56.387 55.300 0.069 0.000 1.131 176 M CB 0.096 32.723 32.600 0.045 0.000 1.368 176 M HN 0.254 nan 8.290 nan 0.000 0.416 177 L N 1.071 122.294 121.223 -0.000 0.000 2.141 177 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 177 L C 1.794 178.483 176.870 -0.302 0.000 1.094 177 L CA 1.896 56.620 54.840 -0.193 0.000 0.763 177 L CB -1.139 40.707 42.059 -0.355 0.000 0.908 177 L HN 0.397 nan 8.230 nan 0.000 0.437 178 N N -0.704 117.952 118.700 -0.073 0.000 2.104 178 N HA -0.232 4.508 4.740 -0.000 0.000 0.190 178 N C 1.689 177.156 175.510 -0.071 0.000 1.024 178 N CA 1.378 54.458 53.050 0.051 0.000 0.853 178 N CB -0.065 38.650 38.487 0.381 0.000 1.008 178 N HN 0.400 nan 8.380 nan 0.000 0.424 179 Q N -0.797 118.923 119.800 -0.134 0.000 2.439 179 Q HA -0.115 4.225 4.340 -0.000 0.000 0.211 179 Q C 0.498 175.912 176.000 -0.977 0.000 0.978 179 Q CA 1.179 56.702 55.803 -0.466 0.000 0.897 179 Q CB -0.344 28.158 28.738 -0.392 0.000 0.956 179 Q HN 0.702 nan 8.270 nan 0.000 0.483 180 H N -1.197 117.596 119.070 -0.461 0.000 2.674 180 H HA 0.207 4.763 4.556 -0.000 0.000 0.274 180 H C 0.196 175.346 175.328 -0.296 0.000 1.121 180 H CA -0.340 55.472 56.048 -0.394 0.000 1.132 180 H CB 0.644 30.222 29.762 -0.306 0.000 1.606 180 H HN 0.016 nan 8.280 nan 0.000 0.558 181 V N -2.397 117.412 119.914 -0.174 0.000 2.834 181 V HA 0.321 4.441 4.120 -0.000 0.000 0.313 181 V C 0.679 176.844 176.094 0.119 0.000 1.060 181 V CA -1.360 60.867 62.300 -0.121 0.000 0.989 181 V CB 1.286 32.956 31.823 -0.256 0.000 1.041 181 V HN 0.135 nan 8.190 nan 0.000 0.459 182 C N 4.578 123.957 119.300 0.131 0.000 2.634 182 C HA 0.263 4.723 4.460 -0.000 0.000 0.417 182 C C 1.500 176.587 174.990 0.162 0.000 1.334 182 C CA 0.451 59.588 59.018 0.199 0.000 1.829 182 C CB -0.980 26.946 27.740 0.309 0.000 2.665 182 C HN 1.093 nan 8.230 nan 0.000 0.614 183 M N 1.519 121.166 119.600 0.079 0.000 2.818 183 M HA -0.194 4.286 4.480 -0.000 0.000 0.194 183 M C 1.196 177.478 176.300 -0.030 0.000 0.586 183 M CA 1.096 56.401 55.300 0.008 0.000 0.664 183 M CB -1.916 30.757 32.600 0.122 0.000 2.418 183 M HN 1.019 nan 8.290 nan 0.000 0.517 184 H N 0.867 119.968 119.070 0.053 0.000 2.521 184 H HA -0.015 4.541 4.556 -0.000 0.000 0.286 184 H C 1.649 177.000 175.328 0.039 0.000 1.034 184 H CA 1.512 57.590 56.048 0.050 0.000 1.278 184 H CB -0.285 29.479 29.762 0.002 0.000 1.386 184 H HN 0.790 nan 8.280 nan 0.000 0.567 185 E N 1.682 121.578 120.200 -0.507 0.000 2.502 185 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 185 E C 0.477 177.018 176.600 -0.099 0.000 1.062 185 E CA -0.120 56.138 56.400 -0.237 0.000 0.867 185 E CB -0.033 29.488 29.700 -0.297 0.000 0.888 185 E HN 0.459 nan 8.360 nan 0.000 0.510 186 L N 0.831 122.012 121.223 -0.070 0.000 2.365 186 L HA 0.571 4.911 4.340 -0.000 0.000 0.267 186 L C 0.507 177.406 176.870 0.049 0.000 1.033 186 L CA -1.094 53.726 54.840 -0.032 0.000 0.802 186 L CB 1.126 43.137 42.059 -0.080 0.000 1.267 186 L HN -0.079 nan 8.230 nan 0.000 0.457 187 A N 1.229 124.082 122.820 0.054 0.000 2.531 187 A HA 0.332 4.652 4.320 -0.000 0.000 0.236 187 A C -2.269 175.439 177.584 0.208 0.000 1.062 187 A CA -0.703 51.398 52.037 0.106 0.000 0.760 187 A CB -0.799 18.256 19.000 0.092 0.000 0.995 187 A HN 0.412 nan 8.150 nan 0.000 0.501 188 P HA 0.147 nan 4.420 nan 0.000 0.268 188 P C -0.466 176.882 177.300 0.079 0.000 1.208 188 P CA -0.225 62.953 63.100 0.130 0.000 0.777 188 P CB 0.356 32.118 31.700 0.103 0.000 0.875 189 V N 3.354 123.206 119.914 -0.103 0.000 2.479 189 V HA -0.026 4.094 4.120 -0.000 0.000 0.281 189 V C 1.161 177.178 176.094 -0.129 0.000 1.031 189 V CA 0.956 63.047 62.300 -0.349 0.000 1.038 189 V CB 0.190 31.736 31.823 -0.461 0.000 0.981 189 V HN 0.602 nan 8.190 nan 0.000 0.478 190 D N 3.111 123.436 120.400 -0.124 0.000 2.277 190 D HA 0.151 4.791 4.640 -0.000 0.000 0.209 190 D C 0.154 176.370 176.300 -0.140 0.000 0.970 190 D CA 0.629 54.575 54.000 -0.090 0.000 0.874 190 D CB 0.991 41.624 40.800 -0.277 0.000 0.982 190 D HN 0.359 nan 8.370 nan 0.000 0.504 191 L N 0.688 121.775 121.223 -0.227 0.000 2.493 191 L HA 0.362 4.702 4.340 -0.000 0.000 0.265 191 L C -1.680 175.114 176.870 -0.126 0.000 0.954 191 L CA -0.690 54.051 54.840 -0.165 0.000 0.844 191 L CB 2.464 44.340 42.059 -0.306 0.000 1.302 191 L HN -0.354 nan 8.230 nan 0.000 0.405 192 V N 6.135 125.990 119.914 -0.098 0.000 2.409 192 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 192 V C -0.041 175.976 176.094 -0.128 0.000 1.020 192 V CA -0.358 61.886 62.300 -0.093 0.000 0.848 192 V CB 1.559 33.325 31.823 -0.094 0.000 0.990 192 V HN 0.629 nan 8.190 nan 0.000 0.430 193 I N 5.003 125.500 120.570 -0.121 0.000 2.377 193 I HA 0.597 4.767 4.170 -0.000 0.000 0.293 193 I C 0.070 176.094 176.117 -0.155 0.000 0.987 193 I CA -0.530 60.700 61.300 -0.116 0.000 1.185 193 I CB 1.642 39.531 38.000 -0.185 0.000 1.341 193 I HN 0.546 nan 8.210 nan 0.000 0.455 194 R N 4.469 124.902 120.500 -0.112 0.000 2.476 194 R HA 0.485 4.825 4.340 -0.000 0.000 0.305 194 R C -0.518 175.814 176.300 0.053 0.000 0.965 194 R CA -0.397 55.689 56.100 -0.024 0.000 0.867 194 R CB 1.516 31.901 30.300 0.142 0.000 1.176 194 R HN 0.809 nan 8.270 nan 0.000 0.447 195 T N 0.300 114.849 114.554 -0.009 0.000 2.912 195 T HA 0.605 4.955 4.350 -0.000 0.000 0.280 195 T C 1.001 175.771 174.700 0.117 0.000 0.989 195 T CA 0.235 62.383 62.100 0.079 0.000 0.995 195 T CB 1.711 70.631 68.868 0.087 0.000 1.077 195 T HN 0.812 nan 8.240 nan 0.000 0.531 196 G N -0.711 108.182 108.800 0.155 0.000 2.213 196 G HA2 0.174 4.134 3.960 -0.000 0.000 0.236 196 G HA3 0.174 4.134 3.960 -0.000 0.000 0.236 196 G C 1.191 176.154 174.900 0.105 0.000 0.991 196 G CA 0.567 45.750 45.100 0.139 0.000 0.629 196 G HN 2.352 nan 8.290 nan 0.000 0.517 197 G N -0.430 108.441 108.800 0.118 0.000 2.258 197 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.233 197 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.233 197 G C 0.141 175.042 174.900 0.001 0.000 1.006 197 G CA 1.180 46.328 45.100 0.079 0.000 0.620 197 G HN 1.167 nan 8.290 nan 0.000 0.511 198 E N 0.589 120.780 120.200 -0.014 0.000 2.354 198 E HA 0.420 4.770 4.350 -0.000 0.000 0.269 198 E C -0.105 176.468 176.600 -0.044 0.000 1.036 198 E CA -0.467 55.864 56.400 -0.116 0.000 0.876 198 E CB 0.162 29.753 29.700 -0.182 0.000 1.009 198 E HN 0.618 nan 8.360 nan 0.000 0.416 199 H N 4.701 123.499 119.070 -0.454 0.000 2.452 199 H HA 0.302 4.858 4.556 0.000 0.000 0.240 199 H C -0.472 174.503 175.328 -0.589 0.000 1.498 199 H CA -0.450 55.020 56.048 -0.962 0.000 1.142 199 H CB 0.265 29.476 29.762 -0.918 0.000 1.599 199 H HN 0.130 nan 8.280 nan 0.000 0.527 200 R N 0.291 120.695 120.500 -0.160 0.000 2.774 200 R HA 0.268 4.608 4.340 -0.000 0.000 0.272 200 R C 0.047 176.402 176.300 0.091 0.000 1.000 200 R CA -0.957 55.128 56.100 -0.026 0.000 0.906 200 R CB 1.662 31.922 30.300 -0.067 0.000 1.227 200 R HN 0.131 nan 8.270 nan 0.000 0.468 201 I N 0.620 121.252 120.570 0.103 0.000 3.030 201 I HA -0.043 4.127 4.170 -0.000 0.000 0.270 201 I C 0.301 176.467 176.117 0.081 0.000 1.211 201 I CA 0.841 62.210 61.300 0.114 0.000 1.479 201 I CB -0.737 37.320 38.000 0.095 0.000 1.105 201 I HN 0.690 nan 8.210 nan 0.000 0.447 202 S N 2.488 118.231 115.700 0.071 0.000 3.549 202 S HA -0.264 4.206 4.470 -0.000 0.000 0.366 202 S C 0.739 175.451 174.600 0.187 0.000 1.012 202 S CA 0.929 59.212 58.200 0.140 0.000 1.141 202 S CB -1.784 61.520 63.200 0.173 0.000 0.910 202 S HN 0.668 nan 8.310 nan 0.000 0.471 203 N N -1.274 117.514 118.700 0.146 0.000 2.725 203 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 203 N C -0.107 175.527 175.510 0.206 0.000 1.103 203 N CA 1.313 54.460 53.050 0.161 0.000 0.707 203 N CB -1.354 37.237 38.487 0.174 0.000 1.043 203 N HN 0.580 nan 8.380 nan 0.000 0.553 204 F N 0.620 120.503 119.950 -0.111 0.000 2.220 204 F HA 0.484 5.011 4.527 0.000 0.000 0.203 204 F C 0.845 176.720 175.800 0.124 0.000 0.733 204 F CA -0.529 57.322 58.000 -0.249 0.000 1.109 204 F CB -0.476 38.138 39.000 -0.643 0.000 2.166 204 F HN -0.003 nan 8.300 nan 0.000 0.659 205 L N 1.996 122.754 121.223 -0.774 0.000 2.514 205 L HA -0.008 4.332 4.340 -0.000 0.000 0.280 205 L C 0.491 177.269 176.870 -0.153 0.000 1.223 205 L CA 0.224 54.799 54.840 -0.440 0.000 0.864 205 L CB 0.048 41.640 42.059 -0.777 0.000 1.118 205 L HN 0.602 nan 8.230 nan 0.000 0.494 206 L N 1.887 123.112 121.223 0.004 0.000 2.775 206 L HA 0.027 4.367 4.340 -0.000 0.000 0.175 206 L C 1.760 178.670 176.870 0.066 0.000 1.110 206 L CA 0.052 54.910 54.840 0.030 0.000 0.862 206 L CB -0.462 41.642 42.059 0.076 0.000 1.381 206 L HN 0.762 nan 8.230 nan 0.000 0.499 207 W N 2.212 123.482 121.300 -0.050 0.000 2.338 207 W HA -0.213 4.447 4.660 -0.000 0.000 0.304 207 W C 1.811 178.299 176.519 -0.051 0.000 1.212 207 W CA 1.863 59.181 57.345 -0.044 0.000 1.264 207 W CB -0.014 29.434 29.460 -0.020 0.000 1.142 207 W HN 0.270 nan 8.180 nan 0.000 0.512 208 Q N 0.510 120.432 119.800 0.204 0.000 2.369 208 Q HA -0.085 4.255 4.340 -0.000 0.000 0.206 208 Q C 1.810 177.770 176.000 -0.066 0.000 0.963 208 Q CA 1.649 57.502 55.803 0.083 0.000 0.894 208 Q CB -0.527 28.236 28.738 0.042 0.000 0.965 208 Q HN 0.609 nan 8.270 nan 0.000 0.475 209 I N -4.382 116.116 120.570 -0.119 0.000 3.891 209 I HA 0.429 4.599 4.170 -0.000 0.000 0.331 209 I C 1.423 177.433 176.117 -0.179 0.000 1.406 209 I CA -0.108 61.108 61.300 -0.140 0.000 1.139 209 I CB 0.052 37.962 38.000 -0.149 0.000 1.056 209 I HN -0.066 nan 8.210 nan 0.000 0.399 210 A N 1.398 124.048 122.820 -0.284 0.000 1.958 210 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 210 A C 1.523 178.693 177.584 -0.690 0.000 1.178 210 A CA 1.832 53.540 52.037 -0.549 0.000 0.642 210 A CB -0.809 17.715 19.000 -0.793 0.000 0.816 210 A HN 0.692 nan 8.150 nan 0.000 0.453 211 Y N -1.627 118.625 120.300 -0.080 0.000 2.641 211 Y HA 0.571 5.121 4.550 0.000 0.000 0.248 211 Y C 1.052 176.951 175.900 -0.001 0.000 1.170 211 Y CA -0.560 57.518 58.100 -0.037 0.000 1.201 211 Y CB -0.173 38.268 38.460 -0.031 0.000 1.232 211 Y HN 0.318 nan 8.280 nan 0.000 0.537 212 A N 0.586 123.449 122.820 0.071 0.000 2.371 212 A HA 0.363 4.683 4.320 -0.000 0.000 0.257 212 A C 0.016 177.649 177.584 0.081 0.000 1.089 212 A CA -0.416 51.662 52.037 0.069 0.000 0.794 212 A CB 0.300 19.284 19.000 -0.027 0.000 1.029 212 A HN 0.291 nan 8.150 nan 0.000 0.488 213 E N 0.973 121.267 120.200 0.157 0.000 2.360 213 E HA 0.415 4.765 4.350 -0.000 0.000 0.269 213 E C -1.114 175.517 176.600 0.052 0.000 1.022 213 E CA 0.185 56.683 56.400 0.163 0.000 0.887 213 E CB 0.284 30.206 29.700 0.370 0.000 0.990 213 E HN 0.454 nan 8.360 nan 0.000 0.426 214 L N 5.158 126.370 121.223 -0.018 0.000 2.313 214 L HA 0.414 4.754 4.340 -0.000 0.000 0.283 214 L C -0.984 175.722 176.870 -0.272 0.000 1.013 214 L CA -1.111 53.600 54.840 -0.215 0.000 0.816 214 L CB 0.953 42.871 42.059 -0.236 0.000 1.236 214 L HN 0.622 nan 8.230 nan 0.000 0.419 215 Y N 3.778 123.763 120.300 -0.526 0.000 2.326 215 Y HA 0.561 5.111 4.550 -0.000 0.000 0.331 215 Y C -1.276 174.317 175.900 -0.512 0.000 0.962 215 Y CA -0.730 57.151 58.100 -0.366 0.000 1.167 215 Y CB 1.139 39.522 38.460 -0.129 0.000 1.148 215 Y HN 0.298 nan 8.280 nan 0.000 0.463 216 F N 3.576 123.285 119.950 -0.402 0.000 2.458 216 F HA 0.598 5.125 4.527 -0.000 0.000 0.336 216 F C 0.260 175.862 175.800 -0.330 0.000 1.114 216 F CA -0.694 57.125 58.000 -0.302 0.000 0.987 216 F CB 2.197 40.914 39.000 -0.472 0.000 1.130 216 F HN 0.368 nan 8.300 nan 0.000 0.458 217 T N 0.967 115.580 114.554 0.099 0.000 2.893 217 T HA 0.276 4.626 4.350 -0.000 0.000 0.293 217 T C 0.228 175.037 174.700 0.181 0.000 1.027 217 T CA -0.669 61.503 62.100 0.119 0.000 0.988 217 T CB 1.176 70.204 68.868 0.266 0.000 1.043 217 T HN 0.528 nan 8.240 nan 0.000 0.461 218 D N 1.819 122.314 120.400 0.159 0.000 2.317 218 D HA 0.064 4.704 4.640 -0.000 0.000 0.211 218 D C 0.947 177.345 176.300 0.162 0.000 0.966 218 D CA 0.493 54.580 54.000 0.146 0.000 0.876 218 D CB -0.006 40.860 40.800 0.110 0.000 0.927 218 D HN 0.355 nan 8.370 nan 0.000 0.519 219 V N 2.190 122.221 119.914 0.195 0.000 2.617 219 V HA -0.100 4.020 4.120 -0.000 0.000 0.304 219 V C 0.906 177.137 176.094 0.229 0.000 1.040 219 V CA 0.042 62.472 62.300 0.216 0.000 1.149 219 V CB 0.358 32.343 31.823 0.270 0.000 0.914 219 V HN 0.043 nan 8.190 nan 0.000 0.487 220 L N 5.102 126.455 121.223 0.216 0.000 2.397 220 L HA 0.108 4.448 4.340 -0.000 0.000 0.271 220 L C 1.435 178.407 176.870 0.170 0.000 1.148 220 L CA -0.135 54.840 54.840 0.224 0.000 0.825 220 L CB 0.472 42.705 42.059 0.290 0.000 1.117 220 L HN 0.861 nan 8.230 nan 0.000 0.456 221 W N 4.390 125.691 121.300 0.001 0.000 2.290 221 W HA -0.179 4.481 4.660 -0.000 0.000 0.318 221 W C -0.903 175.542 176.519 -0.123 0.000 1.248 221 W CA 1.678 58.986 57.345 -0.061 0.000 1.263 221 W CB -0.904 28.503 29.460 -0.087 0.000 1.147 221 W HN 0.505 nan 8.180 nan 0.000 0.494 222 P HA -0.136 nan 4.420 nan 0.000 0.219 222 P C 0.858 177.778 177.300 -0.633 0.000 1.146 222 P CA 2.051 64.610 63.100 -0.903 0.000 0.808 222 P CB -0.277 30.334 31.700 -1.815 0.000 0.779 223 D N -2.210 117.983 120.400 -0.345 0.000 2.348 223 D HA 0.012 4.652 4.640 -0.000 0.000 0.211 223 D C 0.268 176.496 176.300 -0.121 0.000 0.998 223 D CA 0.038 53.973 54.000 -0.109 0.000 0.873 223 D CB -0.398 40.454 40.800 0.087 0.000 0.925 223 D HN 0.159 nan 8.370 nan 0.000 0.524 224 F N 3.217 122.946 119.950 -0.368 0.000 2.487 224 F HA 0.101 4.628 4.527 -0.000 0.000 0.364 224 F C 0.519 176.086 175.800 -0.389 0.000 1.126 224 F CA -0.640 57.159 58.000 -0.336 0.000 1.135 224 F CB 0.210 38.974 39.000 -0.394 0.000 1.127 224 F HN -0.161 nan 8.300 nan 0.000 0.559 225 D N 2.825 122.860 120.400 -0.609 0.000 2.668 225 D HA 0.191 4.831 4.640 -0.000 0.000 0.249 225 D C 0.725 176.696 176.300 -0.548 0.000 1.150 225 D CA -0.404 53.324 54.000 -0.453 0.000 1.090 225 D CB 0.274 40.916 40.800 -0.262 0.000 1.244 225 D HN 0.369 nan 8.370 nan 0.000 0.636 226 E N -0.806 119.177 120.200 -0.362 0.000 2.118 226 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 226 E C 1.882 178.167 176.600 -0.525 0.000 0.992 226 E CA 1.606 57.707 56.400 -0.498 0.000 0.804 226 E CB -0.153 29.485 29.700 -0.103 0.000 0.741 226 E HN 0.363 nan 8.360 nan 0.000 0.458 227 Q N 0.366 119.977 119.800 -0.316 0.000 2.172 227 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 227 Q C 1.422 177.245 176.000 -0.295 0.000 0.964 227 Q CA 1.149 56.818 55.803 -0.224 0.000 0.855 227 Q CB 0.136 28.796 28.738 -0.129 0.000 0.918 227 Q HN 0.286 nan 8.270 nan 0.000 0.444 228 D N -0.637 119.472 120.400 -0.484 0.000 2.123 228 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 228 D C 1.421 177.383 176.300 -0.564 0.000 0.976 228 D CA 0.737 54.397 54.000 -0.568 0.000 0.831 228 D CB -0.106 40.099 40.800 -0.991 0.000 0.974 228 D HN 0.171 nan 8.370 nan 0.000 0.469 229 F N 2.301 121.661 119.950 -0.984 0.000 2.146 229 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 229 F C 2.207 177.732 175.800 -0.459 0.000 1.096 229 F CA 1.035 58.662 58.000 -0.622 0.000 1.275 229 F CB -0.267 38.168 39.000 -0.942 0.000 1.008 229 F HN -0.077 nan 8.300 nan 0.000 0.480 230 E N -0.591 119.441 120.200 -0.281 0.000 2.077 230 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 230 E C 2.485 179.092 176.600 0.013 0.000 0.989 230 E CA 1.004 57.399 56.400 -0.010 0.000 0.800 230 E CB -0.707 29.014 29.700 0.036 0.000 0.746 230 E HN 0.501 nan 8.360 nan 0.000 0.452 231 G N 1.233 110.010 108.800 -0.039 0.000 2.418 231 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.217 231 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.217 231 G C 1.685 176.543 174.900 -0.069 0.000 1.158 231 G CA 0.926 46.029 45.100 0.004 0.000 0.771 231 G HN 0.347 nan 8.290 nan 0.000 0.545 232 A N 0.578 123.250 122.820 -0.247 0.000 1.898 232 A HA 0.123 4.443 4.320 -0.000 0.000 0.216 232 A C 2.424 179.877 177.584 -0.217 0.000 1.181 232 A CA 1.239 52.864 52.037 -0.687 0.000 0.620 232 A CB -0.406 18.180 19.000 -0.691 0.000 0.819 232 A HN 0.346 nan 8.150 nan 0.000 0.442 233 L N -0.159 121.066 121.223 0.004 0.000 2.141 233 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 233 L C 2.144 179.126 176.870 0.188 0.000 1.094 233 L CA 1.006 55.900 54.840 0.090 0.000 0.763 233 L CB -0.576 41.482 42.059 -0.001 0.000 0.908 233 L HN 0.349 nan 8.230 nan 0.000 0.437 234 N N 0.294 119.069 118.700 0.126 0.000 2.216 234 N HA -0.096 4.644 4.740 -0.000 0.000 0.183 234 N C 1.926 177.509 175.510 0.122 0.000 1.017 234 N CA 1.379 54.508 53.050 0.132 0.000 0.861 234 N CB -0.265 38.282 38.487 0.101 0.000 0.986 234 N HN 0.285 nan 8.380 nan 0.000 0.428 235 A N 0.577 123.468 122.820 0.118 0.000 1.902 235 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 235 A C 2.089 179.756 177.584 0.138 0.000 1.181 235 A CA 0.925 53.051 52.037 0.149 0.000 0.623 235 A CB -0.887 18.270 19.000 0.260 0.000 0.818 235 A HN 0.291 nan 8.150 nan 0.000 0.443 236 F N 1.042 121.015 119.950 0.038 0.000 2.075 236 F HA -0.031 4.496 4.527 0.000 0.000 0.297 236 F C 2.523 178.363 175.800 0.066 0.000 1.113 236 F CA 1.214 59.244 58.000 0.049 0.000 1.218 236 F CB -0.646 38.374 39.000 0.033 0.000 0.984 236 F HN 0.248 nan 8.300 nan 0.000 0.472 237 A N 0.690 123.539 122.820 0.049 0.000 1.892 237 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 237 A C 2.010 179.527 177.584 -0.112 0.000 1.188 237 A CA 2.329 54.348 52.037 -0.030 0.000 0.631 237 A CB -1.426 17.658 19.000 0.140 0.000 0.822 237 A HN 0.670 nan 8.150 nan 0.000 0.447 238 N N -0.956 117.719 118.700 -0.042 0.000 2.188 238 N HA -0.125 4.615 4.740 -0.000 0.000 0.184 238 N C 1.935 177.398 175.510 -0.079 0.000 1.018 238 N CA 1.040 54.068 53.050 -0.037 0.000 0.858 238 N CB -0.157 38.337 38.487 0.011 0.000 0.989 238 N HN 0.436 nan 8.380 nan 0.000 0.426 239 R N 0.989 121.418 120.500 -0.119 0.000 2.115 239 R HA 0.071 4.411 4.340 -0.000 0.000 0.226 239 R C 0.911 177.096 176.300 -0.193 0.000 1.100 239 R CA 0.566 56.593 56.100 -0.122 0.000 0.980 239 R CB -0.056 30.197 30.300 -0.078 0.000 0.875 239 R HN 0.395 nan 8.270 nan 0.000 0.445 240 E N 0.000 119.982 120.200 -0.364 0.000 2.725 240 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 240 E CA 0.000 56.203 56.400 -0.328 0.000 0.976 240 E CB 0.000 29.370 29.700 -0.550 0.000 0.812 240 E HN 0.000 nan 8.360 nan 0.000 0.440