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 3l5q_1_I DATA FIRST_RESID 4017 DATA SEQUENCE IFQVEYALEA VKRGTCAVGV KGKNCVVLGC ERRSTLKLQD TRITPSKVSK DATA SEQUENCE IDSHVVLSFS GLNADSRILI EKARVEAQSH RLTLEDPVTV EYLTRYVAGV DATA SEQUENCE QQRYTQSGGV RPFGVSTLIA GFDPRDDEPK LYQTEPSGIY SSWSAQTIGR DATA SEQUENCE NSKTVREFLE KNYDRKEPPA TVEECVKLTV RSLLEVVQTG AKNIEITVVK DATA SEQUENCE PDSDIVALSS EEINQYVTQI EQEKQEQ 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 4017 I HA 0.000 nan 4.170 nan 0.000 0.288 4017 I C 0.000 175.966 176.117 -0.251 0.000 1.063 4017 I CA 0.000 61.221 61.300 -0.131 0.000 1.566 4017 I CB 0.000 37.942 38.000 -0.097 0.000 1.214 4018 F N 1.933 121.941 119.950 0.096 0.000 2.746 4018 F HA 0.202 4.729 4.527 -0.000 0.000 0.313 4018 F C 2.214 178.133 175.800 0.198 0.000 1.095 4018 F CA -0.037 58.034 58.000 0.118 0.000 1.224 4018 F CB 0.420 39.498 39.000 0.129 0.000 1.060 4018 F HN 0.450 nan 8.300 nan 0.000 0.584 4019 Q N 0.564 120.593 119.800 0.381 0.000 2.389 4019 Q HA -0.172 4.168 4.340 -0.000 0.000 0.213 4019 Q C 2.323 178.523 176.000 0.333 0.000 0.989 4019 Q CA 1.317 57.368 55.803 0.413 0.000 0.891 4019 Q CB -0.288 28.553 28.738 0.171 0.000 0.923 4019 Q HN 0.327 nan 8.270 nan 0.000 0.455 4020 V N 1.724 121.763 119.914 0.208 0.000 2.252 4020 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 4020 V C 2.238 178.406 176.094 0.123 0.000 1.056 4020 V CA 2.234 64.617 62.300 0.140 0.000 1.022 4020 V CB -0.657 31.222 31.823 0.093 0.000 0.641 4020 V HN 0.435 nan 8.190 nan 0.000 0.445 4021 E N -0.610 119.635 120.200 0.075 0.000 2.160 4021 E HA -0.253 4.097 4.350 -0.000 0.000 0.195 4021 E C 2.103 178.666 176.600 -0.062 0.000 0.991 4021 E CA 1.740 58.118 56.400 -0.035 0.000 0.810 4021 E CB -0.567 29.054 29.700 -0.131 0.000 0.742 4021 E HN 0.753 nan 8.360 nan 0.000 0.466 4022 Y N 1.578 121.915 120.300 0.061 0.000 2.145 4022 Y HA -0.158 4.392 4.550 0.000 0.000 0.286 4022 Y C 2.790 178.712 175.900 0.038 0.000 1.145 4022 Y CA 1.141 59.266 58.100 0.042 0.000 1.148 4022 Y CB -0.557 37.926 38.460 0.039 0.000 0.981 4022 Y HN 0.077 nan 8.280 nan 0.000 0.507 4023 A N -0.032 122.911 122.820 0.205 0.000 1.877 4023 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 4023 A C 2.090 179.733 177.584 0.098 0.000 1.186 4023 A CA 1.555 53.672 52.037 0.133 0.000 0.620 4023 A CB -1.085 17.987 19.000 0.120 0.000 0.822 4023 A HN 0.407 nan 8.150 nan 0.000 0.443 4024 L N 0.068 121.340 121.223 0.082 0.000 2.351 4024 L HA -0.162 4.178 4.340 -0.000 0.000 0.220 4024 L C 1.988 178.881 176.870 0.037 0.000 1.127 4024 L CA 1.880 56.752 54.840 0.053 0.000 0.786 4024 L CB -0.760 41.322 42.059 0.037 0.000 0.914 4024 L HN 0.404 nan 8.230 nan 0.000 0.443 4025 E N -0.385 119.843 120.200 0.046 0.000 2.046 4025 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 4025 E C 2.181 178.805 176.600 0.040 0.000 0.982 4025 E CA 1.208 57.630 56.400 0.038 0.000 0.800 4025 E CB -0.240 29.493 29.700 0.056 0.000 0.756 4025 E HN 0.584 nan 8.360 nan 0.000 0.449 4026 A N 1.282 124.136 122.820 0.056 0.000 1.940 4026 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 4026 A C 2.585 180.190 177.584 0.036 0.000 1.176 4026 A CA 1.316 53.383 52.037 0.049 0.000 0.631 4026 A CB -0.778 18.260 19.000 0.063 0.000 0.814 4026 A HN 0.106 nan 8.150 nan 0.000 0.446 4027 V N 0.560 120.497 119.914 0.040 0.000 2.218 4027 V HA -0.436 3.684 4.120 -0.000 0.000 0.251 4027 V C 2.485 178.576 176.094 -0.005 0.000 1.057 4027 V CA 2.697 65.010 62.300 0.021 0.000 1.022 4027 V CB -0.866 30.969 31.823 0.020 0.000 0.645 4027 V HN 0.634 nan 8.190 nan 0.000 0.451 4028 K N -0.037 120.361 120.400 -0.005 0.000 2.071 4028 K HA -0.306 4.014 4.320 -0.000 0.000 0.217 4028 K C 2.213 178.800 176.600 -0.022 0.000 1.054 4028 K CA 2.282 58.559 56.287 -0.016 0.000 0.937 4028 K CB -0.552 31.943 32.500 -0.008 0.000 0.719 4028 K HN 0.511 nan 8.250 nan 0.000 0.454 4029 R N 1.726 122.219 120.500 -0.011 0.000 2.280 4029 R HA -0.030 4.310 4.340 -0.000 0.000 0.207 4029 R C 0.685 176.969 176.300 -0.028 0.000 1.043 4029 R CA 1.028 57.120 56.100 -0.014 0.000 1.006 4029 R CB -0.277 30.023 30.300 -0.000 0.000 0.885 4029 R HN 0.129 nan 8.270 nan 0.000 0.467 4030 G N 0.863 109.641 108.800 -0.038 0.000 2.502 4030 G HA2 0.220 4.181 3.960 -0.000 0.000 0.305 4030 G HA3 0.220 4.181 3.960 -0.000 0.000 0.305 4030 G C -0.658 174.177 174.900 -0.108 0.000 1.190 4030 G CA -0.069 44.993 45.100 -0.064 0.000 0.933 4030 G HN 0.336 nan 8.290 nan 0.000 0.503 4031 T N -2.271 112.196 114.554 -0.145 0.000 2.588 4031 T HA -0.120 4.230 4.350 -0.000 0.000 0.236 4031 T C 0.612 175.199 174.700 -0.188 0.000 1.027 4031 T CA -0.187 61.805 62.100 -0.180 0.000 1.167 4031 T CB -0.758 67.953 68.868 -0.262 0.000 1.014 4031 T HN 0.801 nan 8.240 nan 0.000 0.476 4032 C N 4.424 123.636 119.300 -0.146 0.000 2.637 4032 C HA 0.665 5.125 4.460 -0.000 0.000 0.418 4032 C C 0.680 175.577 174.990 -0.156 0.000 1.319 4032 C CA 0.119 59.054 59.018 -0.137 0.000 1.949 4032 C CB -1.678 25.995 27.740 -0.111 0.000 2.639 4032 C HN 1.244 nan 8.230 nan 0.000 0.594 4033 A N 5.522 128.249 122.820 -0.155 0.000 2.356 4033 A HA 0.791 5.111 4.320 -0.000 0.000 0.310 4033 A C -0.791 176.706 177.584 -0.145 0.000 1.075 4033 A CA -0.443 51.502 52.037 -0.154 0.000 0.746 4033 A CB 1.487 20.390 19.000 -0.163 0.000 1.221 4033 A HN 1.216 nan 8.150 nan 0.000 0.443 4034 V N 0.721 120.556 119.914 -0.132 0.000 3.167 4034 V HA 0.984 5.104 4.120 -0.000 0.000 0.310 4034 V C 0.146 176.170 176.094 -0.117 0.000 1.207 4034 V CA 0.352 62.570 62.300 -0.136 0.000 1.059 4034 V CB 2.621 34.365 31.823 -0.131 0.000 1.079 4034 V HN 1.760 nan 8.190 nan 0.000 0.446 4035 G N 0.681 109.410 108.800 -0.119 0.000 2.703 4035 G HA2 0.607 4.567 3.960 -0.000 0.000 0.294 4035 G HA3 0.607 4.567 3.960 -0.000 0.000 0.294 4035 G C -2.235 172.613 174.900 -0.088 0.000 1.451 4035 G CA -0.309 44.735 45.100 -0.093 0.000 0.869 4035 G HN 0.889 nan 8.290 nan 0.000 0.516 4036 V N 1.425 121.307 119.914 -0.054 0.000 2.624 4036 V HA 0.361 4.481 4.120 -0.000 0.000 0.294 4036 V C 0.156 176.257 176.094 0.012 0.000 1.077 4036 V CA -1.020 61.258 62.300 -0.036 0.000 0.905 4036 V CB 1.587 33.430 31.823 0.033 0.000 1.025 4036 V HN 0.846 nan 8.190 nan 0.000 0.440 4037 K N 1.845 122.240 120.400 -0.008 0.000 2.230 4037 K HA 0.643 4.963 4.320 -0.000 0.000 0.253 4037 K C 0.521 177.237 176.600 0.193 0.000 1.008 4037 K CA 0.590 56.910 56.287 0.056 0.000 0.910 4037 K CB 1.084 33.602 32.500 0.031 0.000 0.994 4037 K HN 0.925 nan 8.250 nan 0.000 0.495 4038 G N 0.365 109.258 108.800 0.154 0.000 2.766 4038 G HA2 0.155 4.115 3.960 -0.000 0.000 0.288 4038 G HA3 0.155 4.115 3.960 -0.000 0.000 0.288 4038 G C -0.336 174.647 174.900 0.139 0.000 1.408 4038 G CA -0.550 44.648 45.100 0.163 0.000 0.852 4038 G HN 0.622 nan 8.290 nan 0.000 0.487 4039 K N -0.539 119.929 120.400 0.113 0.000 2.147 4039 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 4039 K C 0.278 176.957 176.600 0.133 0.000 1.049 4039 K CA 1.738 58.084 56.287 0.098 0.000 0.936 4039 K CB 0.005 32.545 32.500 0.067 0.000 0.722 4039 K HN 0.546 nan 8.250 nan 0.000 0.446 4040 N N -0.220 118.581 118.700 0.168 0.000 2.884 4040 N HA 0.115 4.855 4.740 -0.000 0.000 0.211 4040 N C -1.382 174.327 175.510 0.331 0.000 1.442 4040 N CA -0.478 52.727 53.050 0.258 0.000 0.757 4040 N CB -0.741 37.847 38.487 0.169 0.000 1.461 4040 N HN 0.220 nan 8.380 nan 0.000 0.557 4041 C N -2.128 117.415 119.300 0.406 0.000 3.045 4041 C HA 0.841 5.301 4.460 -0.000 0.000 0.338 4041 C C -1.187 173.927 174.990 0.207 0.000 1.267 4041 C CA -0.836 58.431 59.018 0.416 0.000 1.177 4041 C CB 0.975 28.852 27.740 0.228 0.000 1.380 4041 C HN 0.223 nan 8.230 nan 0.000 0.469 4042 V N 0.128 120.134 119.914 0.154 0.000 3.087 4042 V HA 0.921 5.041 4.120 -0.000 0.000 0.306 4042 V C -0.765 175.356 176.094 0.045 0.000 1.187 4042 V CA -0.544 61.773 62.300 0.030 0.000 0.999 4042 V CB 1.914 33.671 31.823 -0.111 0.000 1.049 4042 V HN 1.110 nan 8.190 nan 0.000 0.431 4043 V N 3.095 123.018 119.914 0.015 0.000 2.888 4043 V HA 0.617 4.737 4.120 -0.000 0.000 0.309 4043 V C -0.558 175.523 176.094 -0.021 0.000 1.114 4043 V CA -0.502 61.800 62.300 0.003 0.000 0.940 4043 V CB 1.912 33.737 31.823 0.003 0.000 1.021 4043 V HN 0.701 nan 8.190 nan 0.000 0.426 4044 L N 1.805 123.011 121.223 -0.029 0.000 2.293 4044 L HA 1.086 5.426 4.340 -0.000 0.000 0.264 4044 L C 0.433 177.268 176.870 -0.058 0.000 1.029 4044 L CA -0.725 54.089 54.840 -0.044 0.000 0.897 4044 L CB 2.110 44.148 42.059 -0.034 0.000 1.497 4044 L HN 0.898 nan 8.230 nan 0.000 0.495 4045 G N -0.432 108.326 108.800 -0.070 0.000 2.443 4045 G HA2 0.507 4.467 3.960 -0.000 0.000 0.303 4045 G HA3 0.507 4.467 3.960 -0.000 0.000 0.303 4045 G C -1.478 173.363 174.900 -0.098 0.000 1.613 4045 G CA -0.215 44.836 45.100 -0.082 0.000 0.879 4045 G HN 1.045 nan 8.290 nan 0.000 0.632 4046 C N 0.052 119.291 119.300 -0.101 0.000 2.925 4046 C HA 0.894 5.354 4.460 -0.000 0.000 0.364 4046 C C -1.130 173.786 174.990 -0.123 0.000 1.118 4046 C CA -0.701 58.240 59.018 -0.127 0.000 1.075 4046 C CB 1.079 28.721 27.740 -0.163 0.000 1.398 4046 C HN 1.974 nan 8.230 nan 0.000 0.543 4047 E N 0.907 121.027 120.200 -0.132 0.000 1.872 4047 E HA 0.558 4.908 4.350 -0.000 0.000 0.238 4047 E C -1.418 175.121 176.600 -0.102 0.000 1.762 4047 E CA -0.392 55.935 56.400 -0.121 0.000 1.053 4047 E CB 0.265 29.914 29.700 -0.084 0.000 1.469 4047 E HN 1.051 nan 8.360 nan 0.000 0.556 4048 R N -0.255 120.197 120.500 -0.079 0.000 3.288 4048 R HA 0.558 4.898 4.340 -0.000 0.000 0.245 4048 R C -0.621 175.652 176.300 -0.044 0.000 1.436 4048 R CA -0.786 55.277 56.100 -0.063 0.000 1.036 4048 R CB 0.814 31.078 30.300 -0.061 0.000 1.500 4048 R HN 0.358 nan 8.270 nan 0.000 0.493 4049 R N 1.045 121.524 120.500 -0.035 0.000 2.808 4049 R HA 0.025 4.365 4.340 -0.000 0.000 0.248 4049 R C 0.292 176.580 176.300 -0.021 0.000 1.539 4049 R CA 0.988 57.072 56.100 -0.026 0.000 1.071 4049 R CB -0.881 29.406 30.300 -0.021 0.000 1.172 4049 R HN 0.695 nan 8.270 nan 0.000 0.579 4050 S N 1.030 116.718 115.700 -0.021 0.000 3.420 4050 S HA -0.330 4.140 4.470 -0.000 0.000 0.537 4050 S C 0.302 174.894 174.600 -0.013 0.000 0.928 4050 S CA 2.208 60.398 58.200 -0.016 0.000 3.390 4050 S CB -0.725 62.467 63.200 -0.013 0.000 2.342 4050 S HN 0.724 nan 8.310 nan 0.000 0.516 4051 T N 0.667 115.215 114.554 -0.010 0.000 3.435 4051 T HA 0.400 4.750 4.350 -0.000 0.000 0.344 4051 T C -0.640 174.056 174.700 -0.006 0.000 1.211 4051 T CA -0.605 61.491 62.100 -0.007 0.000 1.104 4051 T CB 1.087 69.953 68.868 -0.005 0.000 1.196 4051 T HN 0.356 nan 8.240 nan 0.000 0.471 4052 L N 4.071 125.291 121.223 -0.005 0.000 2.697 4052 L HA 0.130 4.470 4.340 -0.000 0.000 0.239 4052 L C 1.279 178.147 176.870 -0.002 0.000 1.430 4052 L CA -0.146 54.691 54.840 -0.004 0.000 1.193 4052 L CB -0.837 41.220 42.059 -0.003 0.000 1.516 4052 L HN 0.689 nan 8.230 nan 0.000 0.439 4053 K N -0.352 120.046 120.400 -0.003 0.000 10.341 4053 K HA -0.286 4.034 4.320 -0.000 0.000 0.518 4053 K C 1.050 177.649 176.600 -0.001 0.000 0.380 4053 K CA 1.835 58.120 56.287 -0.002 0.000 1.946 4053 K CB -0.954 31.545 32.500 -0.001 0.000 0.755 4053 K HN 0.329 nan 8.250 nan 0.000 1.155 4054 L N 2.575 123.797 121.223 -0.000 0.000 2.667 4054 L HA 0.119 4.459 4.340 -0.000 0.000 0.232 4054 L C 0.898 177.769 176.870 0.001 0.000 1.138 4054 L CA 0.543 55.383 54.840 0.000 0.000 0.921 4054 L CB -0.301 41.759 42.059 0.001 0.000 1.180 4054 L HN 0.327 nan 8.230 nan 0.000 0.487 4055 Q N -1.807 117.993 119.800 0.000 0.000 2.260 4055 Q HA 0.229 4.569 4.340 -0.000 0.000 0.242 4055 Q C -0.596 175.405 176.000 0.002 0.000 0.932 4055 Q CA -0.788 55.016 55.803 0.001 0.000 0.891 4055 Q CB 1.107 29.846 28.738 0.001 0.000 1.222 4055 Q HN -0.070 nan 8.270 nan 0.000 0.453 4056 D N 1.620 122.022 120.400 0.003 0.000 2.371 4056 D HA 0.008 4.648 4.640 -0.000 0.000 0.256 4056 D C 0.747 177.049 176.300 0.003 0.000 1.193 4056 D CA 0.222 54.224 54.000 0.003 0.000 0.881 4056 D CB 1.468 42.271 40.800 0.004 0.000 1.143 4056 D HN 0.726 nan 8.370 nan 0.000 0.473 4057 T N 1.303 115.858 114.554 0.002 0.000 2.851 4057 T HA -0.154 4.196 4.350 -0.000 0.000 0.262 4057 T C 1.532 176.233 174.700 0.002 0.000 1.043 4057 T CA 0.368 62.468 62.100 0.001 0.000 1.140 4057 T CB 0.058 68.926 68.868 0.001 0.000 0.872 4057 T HN 0.389 nan 8.240 nan 0.000 0.446 4058 R N 2.402 122.904 120.500 0.003 0.000 2.356 4058 R HA 0.274 4.614 4.340 -0.000 0.000 0.234 4058 R C 1.426 177.729 176.300 0.006 0.000 0.929 4058 R CA 0.227 56.329 56.100 0.004 0.000 1.084 4058 R CB -0.937 29.365 30.300 0.004 0.000 1.105 4058 R HN 0.735 nan 8.270 nan 0.000 0.515 4059 I N -3.865 116.709 120.570 0.006 0.000 4.338 4059 I HA 0.365 4.535 4.170 -0.000 0.000 0.329 4059 I C -0.400 175.723 176.117 0.011 0.000 1.378 4059 I CA -0.411 60.894 61.300 0.008 0.000 1.170 4059 I CB 1.022 39.026 38.000 0.008 0.000 1.206 4059 I HN -0.185 nan 8.210 nan 0.000 0.432 4060 T N 0.811 115.372 114.554 0.012 0.000 3.399 4060 T HA 0.313 4.663 4.350 -0.000 0.000 0.305 4060 T C -2.215 172.496 174.700 0.018 0.000 0.983 4060 T CA -0.322 61.789 62.100 0.018 0.000 0.967 4060 T CB 0.027 68.907 68.868 0.021 0.000 1.186 4060 T HN 0.066 nan 8.240 nan 0.000 0.504 4061 P HA 0.126 nan 4.420 nan 0.000 0.251 4061 P C 0.149 177.459 177.300 0.017 0.000 1.624 4061 P CA 0.184 63.290 63.100 0.009 0.000 0.907 4061 P CB -0.918 30.785 31.700 0.004 0.000 1.867 4062 S N -0.481 115.237 115.700 0.030 0.000 2.738 4062 S HA 0.167 4.637 4.470 -0.000 0.000 0.227 4062 S C 1.147 175.791 174.600 0.074 0.000 1.311 4062 S CA -0.759 57.468 58.200 0.045 0.000 1.249 4062 S CB -0.025 63.203 63.200 0.048 0.000 1.030 4062 S HN 0.184 nan 8.310 nan 0.000 0.512 4063 K N 0.742 121.169 120.400 0.046 0.000 1.965 4063 K HA 0.004 4.324 4.320 -0.000 0.000 0.214 4063 K C 0.509 177.160 176.600 0.086 0.000 1.046 4063 K CA 0.793 57.102 56.287 0.037 0.000 0.944 4063 K CB -0.671 31.821 32.500 -0.013 0.000 0.726 4063 K HN 0.359 nan 8.250 nan 0.000 0.441 4064 V N 2.171 122.117 119.914 0.052 0.000 2.509 4064 V HA 0.114 4.234 4.120 -0.000 0.000 0.284 4064 V C -0.143 175.984 176.094 0.054 0.000 1.047 4064 V CA -0.424 61.912 62.300 0.060 0.000 0.952 4064 V CB 1.576 33.412 31.823 0.023 0.000 0.988 4064 V HN 0.250 nan 8.190 nan 0.000 0.469 4065 S N 3.972 119.701 115.700 0.050 0.000 2.449 4065 S HA 0.392 4.862 4.470 -0.000 0.000 0.310 4065 S C -0.216 174.384 174.600 0.001 0.000 1.096 4065 S CA -0.694 57.516 58.200 0.017 0.000 1.095 4065 S CB 0.992 64.184 63.200 -0.014 0.000 1.007 4065 S HN 0.648 nan 8.310 nan 0.000 0.474 4066 K N 3.292 123.694 120.400 0.004 0.000 2.379 4066 K HA 0.241 4.561 4.320 -0.000 0.000 0.284 4066 K C 0.416 177.015 176.600 -0.002 0.000 1.044 4066 K CA -0.185 56.106 56.287 0.008 0.000 0.974 4066 K CB 0.294 32.805 32.500 0.019 0.000 0.962 4066 K HN 0.515 nan 8.250 nan 0.000 0.474 4067 I N 1.303 121.869 120.570 -0.007 0.000 2.899 4067 I HA 0.040 4.210 4.170 -0.000 0.000 0.257 4067 I C 0.860 176.991 176.117 0.023 0.000 1.115 4067 I CA 0.667 61.961 61.300 -0.011 0.000 1.451 4067 I CB -0.238 37.737 38.000 -0.042 0.000 1.251 4067 I HN 0.654 nan 8.210 nan 0.000 0.456 4068 D N -0.250 120.183 120.400 0.056 0.000 2.801 4068 D HA 0.207 4.847 4.640 -0.000 0.000 0.277 4068 D C 0.967 177.372 176.300 0.175 0.000 1.125 4068 D CA 0.226 54.313 54.000 0.144 0.000 1.102 4068 D CB 1.645 42.619 40.800 0.289 0.000 1.400 4068 D HN -0.064 nan 8.370 nan 0.000 0.601 4069 S N -0.668 115.166 115.700 0.223 0.000 2.555 4069 S HA -0.125 4.345 4.470 -0.000 0.000 0.230 4069 S C 1.126 175.865 174.600 0.233 0.000 0.978 4069 S CA 0.985 59.280 58.200 0.159 0.000 0.934 4069 S CB -0.416 62.831 63.200 0.078 0.000 0.766 4069 S HN 0.590 nan 8.310 nan 0.000 0.533 4070 H N -1.210 117.893 119.070 0.056 0.000 3.367 4070 H HA 0.559 5.115 4.556 -0.000 0.000 0.257 4070 H C -0.592 174.794 175.328 0.098 0.000 1.201 4070 H CA -0.602 55.500 56.048 0.090 0.000 1.102 4070 H CB -0.390 29.431 29.762 0.100 0.000 1.656 4070 H HN 0.252 nan 8.280 nan 0.000 0.662 4071 V N 2.234 122.055 119.914 -0.156 0.000 2.623 4071 V HA 0.486 4.606 4.120 -0.000 0.000 0.304 4071 V C -0.071 175.976 176.094 -0.079 0.000 1.054 4071 V CA -0.672 61.497 62.300 -0.219 0.000 0.882 4071 V CB 2.150 33.741 31.823 -0.387 0.000 1.002 4071 V HN 0.324 nan 8.190 nan 0.000 0.424 4072 V N 3.098 122.978 119.914 -0.056 0.000 3.158 4072 V HA 0.891 5.011 4.120 -0.000 0.000 0.315 4072 V C -0.890 175.186 176.094 -0.029 0.000 1.148 4072 V CA -1.083 61.202 62.300 -0.025 0.000 1.042 4072 V CB 2.292 34.114 31.823 -0.001 0.000 1.101 4072 V HN 0.847 nan 8.190 nan 0.000 0.448 4073 L N 1.973 123.190 121.223 -0.010 0.000 2.710 4073 L HA 0.694 5.034 4.340 -0.000 0.000 0.262 4073 L C -0.459 176.445 176.870 0.057 0.000 0.940 4073 L CA 0.035 54.874 54.840 -0.002 0.000 0.944 4073 L CB 1.893 43.928 42.059 -0.039 0.000 1.348 4073 L HN 1.155 nan 8.230 nan 0.000 0.425 4074 S N 3.102 118.850 115.700 0.079 0.000 2.704 4074 S HA 0.892 5.362 4.470 -0.000 0.000 0.305 4074 S C -0.648 174.096 174.600 0.240 0.000 1.107 4074 S CA -0.629 57.670 58.200 0.165 0.000 0.993 4074 S CB 1.900 65.120 63.200 0.034 0.000 1.110 4074 S HN 0.677 nan 8.310 nan 0.000 0.534 4075 F N -1.936 117.974 119.950 -0.066 0.000 2.654 4075 F HA 0.802 5.329 4.527 -0.000 0.000 0.308 4075 F C -1.096 174.669 175.800 -0.059 0.000 1.108 4075 F CA -0.992 56.968 58.000 -0.067 0.000 0.957 4075 F CB 1.389 40.349 39.000 -0.068 0.000 1.309 4075 F HN 0.490 nan 8.300 nan 0.000 0.446 4076 S N 1.412 117.046 115.700 -0.110 0.000 2.456 4076 S HA 0.917 5.387 4.470 -0.000 0.000 0.316 4076 S C 0.033 174.612 174.600 -0.035 0.000 1.089 4076 S CA -0.174 57.917 58.200 -0.183 0.000 1.101 4076 S CB 1.021 64.148 63.200 -0.121 0.000 0.995 4076 S HN 1.380 nan 8.310 nan 0.000 0.468 4077 G N 1.601 110.369 108.800 -0.053 0.000 2.351 4077 G HA2 0.183 4.143 3.960 -0.000 0.000 0.279 4077 G HA3 0.183 4.143 3.960 -0.000 0.000 0.279 4077 G C -1.711 173.260 174.900 0.118 0.000 1.297 4077 G CA -1.180 43.968 45.100 0.080 0.000 0.886 4077 G HN 0.612 nan 8.290 nan 0.000 0.493 4078 L N 2.135 123.450 121.223 0.154 0.000 2.597 4078 L HA 0.120 4.460 4.340 -0.000 0.000 0.271 4078 L C 1.751 178.769 176.870 0.246 0.000 1.157 4078 L CA -0.347 54.582 54.840 0.149 0.000 0.928 4078 L CB 0.074 42.203 42.059 0.117 0.000 1.216 4078 L HN 0.543 nan 8.230 nan 0.000 0.481 4079 N N 3.172 122.017 118.700 0.242 0.000 2.205 4079 N HA -0.170 4.570 4.740 -0.000 0.000 0.186 4079 N C 1.570 177.183 175.510 0.172 0.000 1.015 4079 N CA 1.352 54.609 53.050 0.345 0.000 0.862 4079 N CB 0.149 38.768 38.487 0.220 0.000 0.986 4079 N HN 0.796 nan 8.380 nan 0.000 0.429 4080 A N 0.222 123.107 122.820 0.108 0.000 2.235 4080 A HA -0.053 4.267 4.320 -0.000 0.000 0.208 4080 A C 1.454 179.065 177.584 0.045 0.000 1.172 4080 A CA 0.852 52.924 52.037 0.058 0.000 0.786 4080 A CB 0.135 19.165 19.000 0.049 0.000 0.804 4080 A HN 0.064 nan 8.150 nan 0.000 0.479 4081 D N -1.152 119.284 120.400 0.060 0.000 2.455 4081 D HA -0.027 4.614 4.640 -0.000 0.000 0.228 4081 D C 2.364 178.659 176.300 -0.009 0.000 1.070 4081 D CA 1.183 55.236 54.000 0.088 0.000 0.881 4081 D CB 0.235 41.128 40.800 0.155 0.000 1.087 4081 D HN 0.438 nan 8.370 nan 0.000 0.498 4082 S N 0.689 116.284 115.700 -0.175 0.000 2.356 4082 S HA -0.167 4.303 4.470 -0.000 0.000 0.223 4082 S C 1.975 176.335 174.600 -0.398 0.000 1.032 4082 S CA 0.661 58.540 58.200 -0.535 0.000 1.005 4082 S CB -0.402 61.887 63.200 -1.518 0.000 0.867 4082 S HN 0.154 nan 8.310 nan 0.000 0.449 4083 R N 0.495 120.835 120.500 -0.267 0.000 2.133 4083 R HA -0.076 4.264 4.340 -0.000 0.000 0.247 4083 R C 1.957 178.180 176.300 -0.128 0.000 1.151 4083 R CA 1.646 57.642 56.100 -0.173 0.000 0.971 4083 R CB -0.770 29.479 30.300 -0.086 0.000 0.866 4083 R HN 0.418 nan 8.270 nan 0.000 0.447 4084 I N 0.432 120.949 120.570 -0.088 0.000 2.676 4084 I HA -0.163 4.007 4.170 -0.000 0.000 0.259 4084 I C 2.050 178.086 176.117 -0.135 0.000 1.194 4084 I CA 1.090 62.366 61.300 -0.040 0.000 1.473 4084 I CB -0.196 37.855 38.000 0.085 0.000 1.096 4084 I HN 0.127 nan 8.210 nan 0.000 0.443 4085 L N -0.640 120.418 121.223 -0.275 0.000 2.130 4085 L HA 0.002 4.342 4.340 -0.000 0.000 0.200 4085 L C 2.163 178.888 176.870 -0.242 0.000 1.075 4085 L CA 0.811 55.430 54.840 -0.370 0.000 0.768 4085 L CB -0.339 41.393 42.059 -0.544 0.000 0.933 4085 L HN 0.052 nan 8.230 nan 0.000 0.451 4086 I N 0.241 120.663 120.570 -0.247 0.000 3.102 4086 I HA -0.251 3.919 4.170 -0.000 0.000 0.278 4086 I C 2.158 178.211 176.117 -0.107 0.000 1.316 4086 I CA 0.887 62.078 61.300 -0.181 0.000 1.425 4086 I CB -0.187 37.687 38.000 -0.209 0.000 1.073 4086 I HN 0.384 nan 8.210 nan 0.000 0.503 4087 E N 1.482 121.628 120.200 -0.091 0.000 2.121 4087 E HA -0.037 4.313 4.350 -0.000 0.000 0.194 4087 E C 1.975 178.569 176.600 -0.010 0.000 0.940 4087 E CA 0.337 56.712 56.400 -0.042 0.000 0.884 4087 E CB 0.037 29.720 29.700 -0.029 0.000 0.874 4087 E HN 0.097 nan 8.360 nan 0.000 0.471 4088 K N 0.448 120.847 120.400 -0.002 0.000 2.293 4088 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 4088 K C 1.880 178.579 176.600 0.166 0.000 1.045 4088 K CA 1.123 57.456 56.287 0.078 0.000 0.933 4088 K CB -0.133 32.401 32.500 0.057 0.000 0.736 4088 K HN 0.236 nan 8.250 nan 0.000 0.463 4089 A N 1.076 123.945 122.820 0.081 0.000 1.887 4089 A HA -0.025 4.295 4.320 -0.000 0.000 0.212 4089 A C 1.985 179.571 177.584 0.002 0.000 1.198 4089 A CA 0.436 52.523 52.037 0.084 0.000 0.628 4089 A CB -0.205 18.795 19.000 -0.001 0.000 0.847 4089 A HN 0.121 nan 8.150 nan 0.000 0.449 4090 R N -0.560 119.932 120.500 -0.013 0.000 2.211 4090 R HA -0.091 4.249 4.340 -0.000 0.000 0.240 4090 R C 1.782 178.079 176.300 -0.005 0.000 1.144 4090 R CA 1.331 57.425 56.100 -0.011 0.000 0.992 4090 R CB -0.288 30.003 30.300 -0.015 0.000 0.869 4090 R HN 0.402 nan 8.270 nan 0.000 0.462 4091 V N -0.281 119.629 119.914 -0.006 0.000 2.341 4091 V HA -0.125 3.995 4.120 -0.000 0.000 0.240 4091 V C 1.907 177.977 176.094 -0.041 0.000 1.035 4091 V CA 1.522 63.817 62.300 -0.009 0.000 1.033 4091 V CB -0.142 31.685 31.823 0.006 0.000 0.678 4091 V HN 0.199 nan 8.190 nan 0.000 0.464 4092 E N 0.842 120.974 120.200 -0.114 0.000 2.331 4092 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 4092 E C 1.873 178.414 176.600 -0.100 0.000 1.008 4092 E CA 1.328 57.585 56.400 -0.239 0.000 0.843 4092 E CB -0.257 28.967 29.700 -0.792 0.000 0.761 4092 E HN 0.556 nan 8.360 nan 0.000 0.507 4093 A N -0.097 122.695 122.820 -0.047 0.000 1.929 4093 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 4093 A C 2.044 179.670 177.584 0.069 0.000 1.176 4093 A CA 1.151 53.203 52.037 0.025 0.000 0.628 4093 A CB -0.221 18.795 19.000 0.026 0.000 0.816 4093 A HN 0.196 nan 8.150 nan 0.000 0.444 4094 Q N -0.668 119.155 119.800 0.037 0.000 2.089 4094 Q HA -0.049 4.291 4.340 -0.000 0.000 0.195 4094 Q C 2.291 178.310 176.000 0.032 0.000 0.963 4094 Q CA 1.469 57.293 55.803 0.035 0.000 0.834 4094 Q CB -0.856 27.892 28.738 0.017 0.000 0.906 4094 Q HN 0.586 nan 8.270 nan 0.000 0.452 4095 S N 0.318 116.029 115.700 0.018 0.000 2.571 4095 S HA -0.165 4.305 4.470 -0.000 0.000 0.245 4095 S C 1.581 176.206 174.600 0.042 0.000 0.976 4095 S CA 0.793 59.000 58.200 0.011 0.000 0.954 4095 S CB -0.160 63.034 63.200 -0.009 0.000 0.756 4095 S HN 0.397 nan 8.310 nan 0.000 0.535 4096 H N 0.384 119.435 119.070 -0.031 0.000 2.439 4096 H HA 0.256 4.812 4.556 -0.000 0.000 0.299 4096 H C 2.183 177.487 175.328 -0.039 0.000 1.033 4096 H CA 0.320 56.347 56.048 -0.036 0.000 1.348 4096 H CB 0.040 29.801 29.762 -0.002 0.000 1.449 4096 H HN 0.354 nan 8.280 nan 0.000 0.544 4097 R N 0.146 120.670 120.500 0.040 0.000 2.200 4097 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 4097 R C 2.003 178.265 176.300 -0.063 0.000 1.127 4097 R CA 0.926 57.015 56.100 -0.018 0.000 0.989 4097 R CB 0.098 30.409 30.300 0.019 0.000 0.869 4097 R HN 0.205 nan 8.270 nan 0.000 0.459 4098 L N -0.484 120.705 121.223 -0.056 0.000 2.357 4098 L HA 0.005 4.345 4.340 -0.000 0.000 0.211 4098 L C 1.874 178.701 176.870 -0.072 0.000 1.075 4098 L CA 1.589 56.399 54.840 -0.050 0.000 0.830 4098 L CB 0.209 42.251 42.059 -0.028 0.000 0.996 4098 L HN 0.090 nan 8.230 nan 0.000 0.467 4099 T N -4.201 110.291 114.554 -0.103 0.000 3.054 4099 T HA 0.231 4.581 4.350 -0.000 0.000 0.255 4099 T C 0.840 175.442 174.700 -0.163 0.000 1.035 4099 T CA 0.005 62.041 62.100 -0.107 0.000 0.941 4099 T CB 0.328 69.147 68.868 -0.082 0.000 1.026 4099 T HN 0.083 nan 8.240 nan 0.000 0.533 4100 L N 0.631 121.715 121.223 -0.230 0.000 3.888 4100 L HA 0.392 4.732 4.340 -0.000 0.000 0.369 4100 L C 0.296 177.029 176.870 -0.228 0.000 1.200 4100 L CA 0.401 55.069 54.840 -0.286 0.000 1.268 4100 L CB -0.272 41.451 42.059 -0.560 0.000 1.573 4100 L HN 0.578 nan 8.230 nan 0.000 0.632 4101 E N 2.477 122.574 120.200 -0.172 0.000 2.359 4101 E HA -0.254 4.096 4.350 -0.000 0.000 0.157 4101 E C -1.073 175.466 176.600 -0.100 0.000 1.718 4101 E CA 0.794 57.129 56.400 -0.108 0.000 0.620 4101 E CB -0.558 29.096 29.700 -0.077 0.000 1.057 4101 E HN 0.310 nan 8.360 nan 0.000 0.322 4102 D N 2.873 123.220 120.400 -0.087 0.000 2.115 4102 D HA 0.157 4.797 4.640 -0.000 0.000 0.161 4102 D C -2.757 173.603 176.300 0.099 0.000 1.181 4102 D CA -0.815 53.171 54.000 -0.024 0.000 0.868 4102 D CB 1.184 41.958 40.800 -0.043 0.000 2.440 4102 D HN 0.049 nan 8.370 nan 0.000 0.502 4103 P HA -0.025 nan 4.420 nan 0.000 0.266 4103 P C 0.180 177.625 177.300 0.243 0.000 1.186 4103 P CA -0.390 62.779 63.100 0.115 0.000 0.767 4103 P CB 0.446 32.068 31.700 -0.130 0.000 0.820 4104 V N 0.461 120.518 119.914 0.239 0.000 2.763 4104 V HA 0.201 4.321 4.120 -0.000 0.000 0.306 4104 V C 0.507 176.676 176.094 0.126 0.000 1.059 4104 V CA -0.143 62.174 62.300 0.028 0.000 1.138 4104 V CB -0.310 31.530 31.823 0.030 0.000 0.940 4104 V HN 0.711 nan 8.190 nan 0.000 0.489 4105 T N 1.550 116.131 114.554 0.046 0.000 2.889 4105 T HA 0.395 4.745 4.350 -0.000 0.000 0.291 4105 T C 0.988 175.682 174.700 -0.011 0.000 0.995 4105 T CA -0.073 62.066 62.100 0.064 0.000 1.092 4105 T CB 1.441 70.338 68.868 0.047 0.000 0.954 4105 T HN 0.639 nan 8.240 nan 0.000 0.506 4106 V N 2.240 122.126 119.914 -0.046 0.000 2.469 4106 V HA -0.158 3.962 4.120 -0.000 0.000 0.251 4106 V C 2.757 178.646 176.094 -0.341 0.000 1.064 4106 V CA 2.339 64.548 62.300 -0.151 0.000 1.066 4106 V CB -1.092 30.683 31.823 -0.081 0.000 0.667 4106 V HN 1.092 nan 8.190 nan 0.000 0.461 4107 E N -0.441 119.551 120.200 -0.347 0.000 2.077 4107 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 4107 E C 2.182 178.532 176.600 -0.416 0.000 0.989 4107 E CA 1.700 57.749 56.400 -0.585 0.000 0.800 4107 E CB -0.297 29.266 29.700 -0.228 0.000 0.746 4107 E HN 0.744 nan 8.360 nan 0.000 0.452 4108 Y N 0.806 120.916 120.300 -0.317 0.000 2.220 4108 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 4108 Y C 2.128 177.873 175.900 -0.259 0.000 1.129 4108 Y CA 1.276 59.211 58.100 -0.276 0.000 1.161 4108 Y CB -0.156 38.152 38.460 -0.253 0.000 0.997 4108 Y HN 0.087 nan 8.280 nan 0.000 0.522 4109 L N -0.255 120.774 121.223 -0.324 0.000 2.042 4109 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 4109 L C 2.027 178.692 176.870 -0.341 0.000 1.076 4109 L CA 2.489 57.131 54.840 -0.329 0.000 0.749 4109 L CB -0.917 41.028 42.059 -0.191 0.000 0.893 4109 L HN 0.352 nan 8.230 nan 0.000 0.432 4110 T N -0.620 113.694 114.554 -0.399 0.000 2.674 4110 T HA -0.243 4.107 4.350 -0.000 0.000 0.265 4110 T C 1.891 176.279 174.700 -0.520 0.000 1.039 4110 T CA 1.706 63.556 62.100 -0.417 0.000 1.150 4110 T CB -0.201 68.349 68.868 -0.531 0.000 0.864 4110 T HN 0.340 nan 8.240 nan 0.000 0.427 4111 R N -0.391 119.667 120.500 -0.736 0.000 2.127 4111 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 4111 R C 2.239 178.272 176.300 -0.445 0.000 1.134 4111 R CA 1.349 56.971 56.100 -0.797 0.000 0.975 4111 R CB -0.408 29.447 30.300 -0.740 0.000 0.865 4111 R HN 0.532 nan 8.270 nan 0.000 0.447 4112 Y N 0.094 120.042 120.300 -0.588 0.000 2.220 4112 Y HA -0.094 4.456 4.550 -0.000 0.000 0.291 4112 Y C 1.837 177.546 175.900 -0.317 0.000 1.129 4112 Y CA 1.386 59.201 58.100 -0.475 0.000 1.161 4112 Y CB -0.225 37.848 38.460 -0.646 0.000 0.997 4112 Y HN -0.136 nan 8.280 nan 0.000 0.522 4113 V N 0.826 120.477 119.914 -0.438 0.000 2.261 4113 V HA -0.332 3.788 4.120 -0.000 0.000 0.246 4113 V C 2.734 178.595 176.094 -0.389 0.000 1.047 4113 V CA 2.051 64.080 62.300 -0.452 0.000 1.015 4113 V CB -1.662 29.987 31.823 -0.290 0.000 0.642 4113 V HN 0.554 nan 8.190 nan 0.000 0.446 4114 A N 0.552 123.211 122.820 -0.267 0.000 1.902 4114 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 4114 A C 2.382 179.897 177.584 -0.114 0.000 1.181 4114 A CA 1.909 53.868 52.037 -0.131 0.000 0.623 4114 A CB -1.277 17.729 19.000 0.010 0.000 0.818 4114 A HN 0.568 nan 8.150 nan 0.000 0.443 4115 G N -1.233 107.467 108.800 -0.167 0.000 2.498 4115 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.219 4115 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.219 4115 G C 1.390 176.214 174.900 -0.128 0.000 1.119 4115 G CA 1.091 46.125 45.100 -0.110 0.000 0.766 4115 G HN 0.340 nan 8.290 nan 0.000 0.552 4116 V N 0.166 119.927 119.914 -0.255 0.000 2.500 4116 V HA -0.090 4.030 4.120 -0.000 0.000 0.243 4116 V C 2.831 178.943 176.094 0.028 0.000 1.039 4116 V CA 1.704 63.898 62.300 -0.176 0.000 1.053 4116 V CB 0.015 31.586 31.823 -0.420 0.000 0.695 4116 V HN 0.483 nan 8.190 nan 0.000 0.463 4117 Q N -0.590 119.175 119.800 -0.058 0.000 2.226 4117 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 4117 Q C 2.124 178.250 176.000 0.210 0.000 0.975 4117 Q CA 1.325 57.217 55.803 0.150 0.000 0.866 4117 Q CB -0.285 28.476 28.738 0.039 0.000 0.915 4117 Q HN 0.542 nan 8.270 nan 0.000 0.440 4118 Q N 1.643 121.515 119.800 0.119 0.000 2.083 4118 Q HA -0.117 4.223 4.340 -0.000 0.000 0.198 4118 Q C 1.802 177.877 176.000 0.125 0.000 0.969 4118 Q CA 1.158 57.024 55.803 0.106 0.000 0.838 4118 Q CB 0.009 28.788 28.738 0.068 0.000 0.900 4118 Q HN 0.272 nan 8.270 nan 0.000 0.436 4119 R N -0.839 119.751 120.500 0.150 0.000 2.323 4119 R HA -0.068 4.272 4.340 -0.000 0.000 0.198 4119 R C 0.073 176.465 176.300 0.153 0.000 0.988 4119 R CA 0.138 56.316 56.100 0.129 0.000 1.041 4119 R CB 0.186 30.554 30.300 0.114 0.000 0.926 4119 R HN 0.111 nan 8.270 nan 0.000 0.476 4120 Y N -0.023 120.305 120.300 0.047 0.000 2.928 4120 Y HA 0.102 4.652 4.550 0.000 0.000 0.390 4120 Y C 0.962 176.855 175.900 -0.011 0.000 1.101 4120 Y CA 0.115 58.218 58.100 0.005 0.000 1.777 4120 Y CB 0.521 38.973 38.460 -0.013 0.000 1.720 4120 Y HN 0.148 nan 8.280 nan 0.000 0.484 4121 T N -5.625 108.969 114.554 0.066 0.000 3.714 4121 T HA -0.065 4.285 4.350 -0.000 0.000 0.244 4121 T C 1.375 176.072 174.700 -0.004 0.000 0.900 4121 T CA 0.206 62.326 62.100 0.033 0.000 1.114 4121 T CB -0.205 68.695 68.868 0.053 0.000 1.072 4121 T HN 0.234 nan 8.240 nan 0.000 0.379 4122 Q N 2.564 122.366 119.800 0.004 0.000 2.515 4122 Q HA 0.304 4.644 4.340 -0.000 0.000 0.212 4122 Q C 0.241 176.228 176.000 -0.021 0.000 0.970 4122 Q CA 0.505 56.304 55.803 -0.008 0.000 0.941 4122 Q CB -0.292 28.448 28.738 0.003 0.000 0.998 4122 Q HN 0.625 nan 8.270 nan 0.000 0.518 4123 S N -2.161 113.515 115.700 -0.040 0.000 2.569 4123 S HA 0.684 5.154 4.470 -0.000 0.000 0.280 4123 S C 0.778 175.331 174.600 -0.078 0.000 1.111 4123 S CA -0.479 57.691 58.200 -0.051 0.000 0.887 4123 S CB 1.558 64.731 63.200 -0.046 0.000 1.095 4123 S HN 0.400 nan 8.310 nan 0.000 0.476 4124 G N 1.023 109.784 108.800 -0.065 0.000 2.693 4124 G HA2 0.023 3.983 3.960 -0.000 0.000 0.240 4124 G HA3 0.023 3.983 3.960 -0.000 0.000 0.240 4124 G C 1.151 176.010 174.900 -0.067 0.000 1.102 4124 G CA 0.770 45.828 45.100 -0.071 0.000 0.694 4124 G HN 2.603 nan 8.290 nan 0.000 0.531 4125 G N -1.596 107.162 108.800 -0.071 0.000 2.734 4125 G HA2 0.251 4.211 3.960 -0.000 0.000 0.277 4125 G HA3 0.251 4.211 3.960 -0.000 0.000 0.277 4125 G C -0.229 174.627 174.900 -0.073 0.000 1.099 4125 G CA 0.389 45.454 45.100 -0.058 0.000 1.218 4125 G HN 1.615 nan 8.290 nan 0.000 0.554 4126 V N 1.447 121.302 119.914 -0.098 0.000 3.074 4126 V HA 0.782 4.902 4.120 -0.000 0.000 0.314 4126 V C 0.786 176.835 176.094 -0.075 0.000 1.117 4126 V CA -0.805 61.427 62.300 -0.113 0.000 1.014 4126 V CB 2.096 33.796 31.823 -0.205 0.000 1.057 4126 V HN 1.040 nan 8.190 nan 0.000 0.438 4127 R N 2.618 123.083 120.500 -0.059 0.000 2.543 4127 R HA 0.456 4.796 4.340 -0.000 0.000 0.277 4127 R C -2.668 173.613 176.300 -0.032 0.000 1.074 4127 R CA -0.631 55.448 56.100 -0.035 0.000 1.076 4127 R CB 0.561 30.833 30.300 -0.046 0.000 0.993 4127 R HN 0.423 nan 8.270 nan 0.000 0.459 4128 P HA 0.220 nan 4.420 nan 0.000 0.281 4128 P C -1.060 176.185 177.300 -0.091 0.000 1.281 4128 P CA -0.564 62.538 63.100 0.003 0.000 0.811 4128 P CB 0.424 32.177 31.700 0.089 0.000 1.154 4129 F N -0.638 119.317 119.950 0.009 0.000 2.384 4129 F HA 0.402 4.929 4.527 0.000 0.000 0.338 4129 F C 1.767 177.569 175.800 0.003 0.000 1.103 4129 F CA 0.323 58.301 58.000 -0.037 0.000 1.157 4129 F CB 0.398 39.326 39.000 -0.121 0.000 1.167 4129 F HN 0.310 nan 8.300 nan 0.000 0.529 4130 G N 2.251 111.174 108.800 0.204 0.000 3.530 4130 G HA2 0.426 4.386 3.960 -0.000 0.000 0.269 4130 G HA3 0.426 4.386 3.960 -0.000 0.000 0.269 4130 G C -0.897 174.094 174.900 0.153 0.000 1.314 4130 G CA -0.084 45.104 45.100 0.146 0.000 1.441 4130 G HN 0.494 nan 8.290 nan 0.000 0.595 4131 V N -3.428 116.580 119.914 0.156 0.000 2.841 4131 V HA 0.789 4.909 4.120 -0.000 0.000 0.310 4131 V C -0.353 175.789 176.094 0.080 0.000 1.090 4131 V CA -1.052 61.329 62.300 0.135 0.000 0.930 4131 V CB 1.653 33.540 31.823 0.108 0.000 1.014 4131 V HN 0.001 nan 8.190 nan 0.000 0.425 4132 S N 2.021 117.761 115.700 0.067 0.000 2.593 4132 S HA 0.897 5.367 4.470 -0.000 0.000 0.297 4132 S C 0.064 174.691 174.600 0.045 0.000 1.112 4132 S CA -0.082 58.136 58.200 0.030 0.000 1.043 4132 S CB 1.747 64.947 63.200 -0.001 0.000 1.054 4132 S HN 1.365 nan 8.310 nan 0.000 0.516 4133 T N 0.599 115.162 114.554 0.016 0.000 2.906 4133 T HA 0.758 5.108 4.350 -0.000 0.000 0.295 4133 T C -1.259 173.441 174.700 0.000 0.000 1.061 4133 T CA -0.743 61.374 62.100 0.029 0.000 1.000 4133 T CB 0.752 69.611 68.868 -0.014 0.000 1.103 4133 T HN 0.232 nan 8.240 nan 0.000 0.486 4134 L N 2.163 123.387 121.223 0.001 0.000 2.346 4134 L HA 0.702 5.042 4.340 -0.000 0.000 0.276 4134 L C -0.582 176.290 176.870 0.004 0.000 1.006 4134 L CA -0.664 54.168 54.840 -0.013 0.000 0.817 4134 L CB 1.797 43.824 42.059 -0.055 0.000 1.272 4134 L HN 0.696 nan 8.230 nan 0.000 0.421 4135 I N 2.655 123.242 120.570 0.029 0.000 2.468 4135 I HA 0.731 4.901 4.170 -0.000 0.000 0.285 4135 I C -0.440 175.697 176.117 0.032 0.000 1.039 4135 I CA -0.318 60.989 61.300 0.012 0.000 1.074 4135 I CB 1.822 39.815 38.000 -0.012 0.000 1.228 4135 I HN 0.700 nan 8.210 nan 0.000 0.436 4136 A N 4.383 127.195 122.820 -0.013 0.000 2.437 4136 A HA 1.060 5.380 4.320 -0.000 0.000 0.292 4136 A C -0.187 177.352 177.584 -0.076 0.000 1.173 4136 A CA -0.312 51.705 52.037 -0.033 0.000 0.785 4136 A CB 1.888 20.862 19.000 -0.043 0.000 1.351 4136 A HN 1.038 nan 8.150 nan 0.000 0.431 4137 G N -1.654 107.063 108.800 -0.139 0.000 2.347 4137 G HA2 0.445 4.405 3.960 -0.000 0.000 0.477 4137 G HA3 0.445 4.405 3.960 -0.000 0.000 0.477 4137 G C -1.372 173.400 174.900 -0.214 0.000 1.349 4137 G CA -0.902 44.128 45.100 -0.117 0.000 1.000 4137 G HN 0.912 nan 8.290 nan 0.000 0.605 4138 F N 1.459 121.437 119.950 0.046 0.000 2.436 4138 F HA 0.414 4.941 4.527 0.000 0.000 0.340 4138 F C 0.911 176.805 175.800 0.157 0.000 1.113 4138 F CA -0.734 57.323 58.000 0.096 0.000 1.022 4138 F CB 1.342 40.404 39.000 0.103 0.000 1.128 4138 F HN 0.354 nan 8.300 nan 0.000 0.466 4139 D N 3.874 124.443 120.400 0.281 0.000 2.341 4139 D HA -0.005 4.635 4.640 -0.000 0.000 0.235 4139 D C -2.214 174.259 176.300 0.289 0.000 1.265 4139 D CA -0.258 53.898 54.000 0.260 0.000 0.888 4139 D CB 0.171 41.074 40.800 0.171 0.000 1.192 4139 D HN 0.188 nan 8.370 nan 0.000 0.462 4140 P HA 0.083 nan 4.420 nan 0.000 0.276 4140 P C 0.376 177.719 177.300 0.072 0.000 1.235 4140 P CA -0.007 63.145 63.100 0.086 0.000 0.772 4140 P CB 1.435 33.144 31.700 0.015 0.000 0.871 4141 R N -0.264 120.265 120.500 0.048 0.000 1.195 4141 R HA -0.203 4.137 4.340 -0.000 0.000 0.014 4141 R C 0.537 176.875 176.300 0.062 0.000 0.961 4141 R CA 1.991 58.114 56.100 0.038 0.000 1.984 4141 R CB -2.402 27.914 30.300 0.027 0.000 0.125 4141 R HN 0.595 nan 8.270 nan 0.000 0.732 4142 D N 2.161 122.613 120.400 0.086 0.000 2.795 4142 D HA -0.107 4.533 4.640 -0.000 0.000 0.221 4142 D C 0.260 176.657 176.300 0.162 0.000 1.108 4142 D CA 1.424 55.492 54.000 0.113 0.000 0.832 4142 D CB 0.335 41.209 40.800 0.124 0.000 1.183 4142 D HN 0.405 nan 8.370 nan 0.000 0.503 4143 D N 2.135 122.632 120.400 0.162 0.000 2.538 4143 D HA 0.028 4.668 4.640 -0.000 0.000 0.231 4143 D C -0.165 176.352 176.300 0.362 0.000 1.229 4143 D CA -0.324 53.804 54.000 0.215 0.000 0.828 4143 D CB -0.261 40.581 40.800 0.069 0.000 1.035 4143 D HN 0.407 nan 8.370 nan 0.000 0.495 4144 E N 1.859 122.239 120.200 0.299 0.000 2.081 4144 E HA 0.254 4.604 4.350 -0.000 0.000 0.281 4144 E C -2.400 174.272 176.600 0.119 0.000 0.986 4144 E CA -2.201 54.324 56.400 0.208 0.000 0.796 4144 E CB 1.330 31.107 29.700 0.128 0.000 1.085 4144 E HN 0.012 nan 8.360 nan 0.000 0.398 4145 P HA -0.049 nan 4.420 nan 0.000 0.265 4145 P C -0.966 176.211 177.300 -0.205 0.000 1.187 4145 P CA 0.511 63.362 63.100 -0.416 0.000 0.766 4145 P CB 0.499 32.057 31.700 -0.237 0.000 0.820 4146 K N 2.481 122.739 120.400 -0.236 0.000 2.427 4146 K HA 0.587 4.907 4.320 -0.000 0.000 0.252 4146 K C -1.060 175.539 176.600 -0.003 0.000 0.931 4146 K CA -0.717 55.555 56.287 -0.025 0.000 0.793 4146 K CB 2.467 35.047 32.500 0.134 0.000 1.211 4146 K HN 0.406 nan 8.250 nan 0.000 0.426 4147 L N 3.076 124.299 121.223 0.000 0.000 2.436 4147 L HA 0.514 4.854 4.340 -0.000 0.000 0.268 4147 L C -1.761 175.099 176.870 -0.017 0.000 0.974 4147 L CA -0.792 54.066 54.840 0.030 0.000 0.826 4147 L CB 1.394 43.436 42.059 -0.028 0.000 1.291 4147 L HN 0.593 nan 8.230 nan 0.000 0.406 4148 Y N 2.115 122.453 120.300 0.064 0.000 2.634 4148 Y HA 0.558 5.108 4.550 -0.000 0.000 0.340 4148 Y C -0.603 175.353 175.900 0.093 0.000 1.058 4148 Y CA -0.618 57.563 58.100 0.135 0.000 1.081 4148 Y CB 2.051 40.575 38.460 0.106 0.000 1.295 4148 Y HN 0.419 nan 8.280 nan 0.000 0.487 4149 Q N 1.397 121.379 119.800 0.304 0.000 2.315 4149 Q HA 0.539 4.879 4.340 -0.000 0.000 0.273 4149 Q C -1.674 174.430 176.000 0.173 0.000 1.053 4149 Q CA -0.706 55.174 55.803 0.128 0.000 0.817 4149 Q CB 2.458 31.158 28.738 -0.062 0.000 1.326 4149 Q HN 0.875 nan 8.270 nan 0.000 0.423 4150 T N 0.260 114.868 114.554 0.089 0.000 2.932 4150 T HA 0.769 5.119 4.350 -0.000 0.000 0.289 4150 T C -0.576 174.151 174.700 0.046 0.000 1.039 4150 T CA -0.705 61.444 62.100 0.082 0.000 1.024 4150 T CB 1.922 70.802 68.868 0.020 0.000 1.090 4150 T HN 0.672 nan 8.240 nan 0.000 0.496 4151 E N 0.281 120.514 120.200 0.055 0.000 2.390 4151 E HA 0.397 4.747 4.350 -0.000 0.000 0.277 4151 E C -2.725 173.911 176.600 0.061 0.000 0.939 4151 E CA -2.410 54.020 56.400 0.050 0.000 0.769 4151 E CB 1.545 31.278 29.700 0.054 0.000 1.251 4151 E HN 0.215 nan 8.360 nan 0.000 0.450 4152 P HA -0.264 nan 4.420 nan 0.000 0.219 4152 P C 1.296 178.660 177.300 0.106 0.000 1.145 4152 P CA 1.680 64.847 63.100 0.111 0.000 0.813 4152 P CB 0.180 31.950 31.700 0.116 0.000 0.771 4153 S N -1.642 114.108 115.700 0.083 0.000 2.345 4153 S HA 0.041 4.511 4.470 -0.000 0.000 0.220 4153 S C 1.573 176.219 174.600 0.077 0.000 1.031 4153 S CA 1.770 60.014 58.200 0.075 0.000 0.996 4153 S CB -0.721 62.516 63.200 0.061 0.000 0.882 4153 S HN 0.283 nan 8.310 nan 0.000 0.445 4154 G N -0.291 108.555 108.800 0.078 0.000 2.456 4154 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.208 4154 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.208 4154 G C -0.390 174.582 174.900 0.120 0.000 1.004 4154 G CA -0.234 44.916 45.100 0.084 0.000 0.791 4154 G HN 0.394 nan 8.290 nan 0.000 0.537 4155 I N 2.176 122.812 120.570 0.109 0.000 2.342 4155 I HA 0.544 4.714 4.170 -0.000 0.000 0.291 4155 I C 0.195 176.422 176.117 0.184 0.000 1.010 4155 I CA -1.408 59.953 61.300 0.101 0.000 1.308 4155 I CB 0.612 38.650 38.000 0.064 0.000 1.400 4155 I HN 0.266 nan 8.210 nan 0.000 0.488 4156 Y N 4.232 124.585 120.300 0.088 0.000 2.393 4156 Y HA 0.883 5.433 4.550 -0.000 0.000 0.341 4156 Y C -0.430 175.584 175.900 0.191 0.000 0.988 4156 Y CA -1.282 56.906 58.100 0.147 0.000 1.078 4156 Y CB 1.304 39.839 38.460 0.126 0.000 1.203 4156 Y HN 0.533 nan 8.280 nan 0.000 0.453 4157 S N 1.214 117.108 115.700 0.324 0.000 2.549 4157 S HA 0.715 5.185 4.470 -0.000 0.000 0.280 4157 S C -0.931 173.749 174.600 0.132 0.000 1.109 4157 S CA -0.882 57.412 58.200 0.157 0.000 0.905 4157 S CB 1.344 64.670 63.200 0.210 0.000 1.081 4157 S HN 1.045 nan 8.310 nan 0.000 0.477 4158 S N 0.654 116.207 115.700 -0.246 0.000 2.508 4158 S HA 0.751 5.221 4.470 -0.000 0.000 0.284 4158 S C -1.425 172.959 174.600 -0.361 0.000 1.192 4158 S CA -0.661 57.228 58.200 -0.518 0.000 1.070 4158 S CB -0.042 62.732 63.200 -0.711 0.000 1.004 4158 S HN 0.757 nan 8.310 nan 0.000 0.493 4159 W N 0.827 121.947 121.300 -0.301 0.000 2.915 4159 W HA 0.518 5.178 4.660 -0.000 0.000 0.337 4159 W C 1.090 177.473 176.519 -0.226 0.000 1.102 4159 W CA -0.819 56.398 57.345 -0.214 0.000 1.224 4159 W CB 1.846 31.203 29.460 -0.172 0.000 1.416 4159 W HN 0.653 nan 8.180 nan 0.000 0.503 4160 S N 1.365 117.045 115.700 -0.033 0.000 2.447 4160 S HA 0.318 4.788 4.470 -0.000 0.000 0.233 4160 S C 0.349 174.720 174.600 -0.381 0.000 1.006 4160 S CA 1.250 59.347 58.200 -0.171 0.000 0.957 4160 S CB -0.083 63.024 63.200 -0.155 0.000 0.773 4160 S HN 0.532 nan 8.310 nan 0.000 0.507 4161 A N 0.034 122.744 122.820 -0.185 0.000 2.550 4161 A HA 0.666 4.986 4.320 -0.000 0.000 0.295 4161 A C -1.345 176.205 177.584 -0.057 0.000 1.001 4161 A CA -0.732 51.189 52.037 -0.193 0.000 0.660 4161 A CB 0.954 19.705 19.000 -0.416 0.000 1.308 4161 A HN 0.115 nan 8.150 nan 0.000 0.426 4162 Q N -0.363 119.312 119.800 -0.208 0.000 2.756 4162 Q HA 0.760 5.100 4.340 -0.000 0.000 0.295 4162 Q C -1.194 174.596 176.000 -0.350 0.000 0.903 4162 Q CA 0.361 55.898 55.803 -0.444 0.000 0.768 4162 Q CB 1.687 29.796 28.738 -1.050 0.000 1.472 4162 Q HN 1.731 nan 8.270 nan 0.000 0.416 4163 T N 1.227 115.554 114.554 -0.377 0.000 2.923 4163 T HA 0.791 5.141 4.350 -0.000 0.000 0.311 4163 T C -1.926 172.613 174.700 -0.269 0.000 1.183 4163 T CA -0.353 61.589 62.100 -0.263 0.000 1.020 4163 T CB 1.133 69.894 68.868 -0.178 0.000 1.165 4163 T HN 0.602 nan 8.240 nan 0.000 0.482 4164 I N 2.551 122.997 120.570 -0.206 0.000 2.802 4164 I HA 0.872 5.042 4.170 -0.000 0.000 0.298 4164 I C 0.212 176.255 176.117 -0.124 0.000 1.176 4164 I CA 0.782 61.986 61.300 -0.160 0.000 1.025 4164 I CB 1.752 39.660 38.000 -0.153 0.000 1.243 4164 I HN 1.086 nan 8.210 nan 0.000 0.424 4165 G N 5.770 114.513 108.800 -0.096 0.000 2.240 4165 G HA2 0.107 4.067 3.960 -0.000 0.000 0.199 4165 G HA3 0.107 4.067 3.960 -0.000 0.000 0.199 4165 G C -1.304 173.554 174.900 -0.070 0.000 1.342 4165 G CA -0.418 44.629 45.100 -0.088 0.000 1.145 4165 G HN 0.855 nan 8.290 nan 0.000 0.477 4166 R N 0.387 120.844 120.500 -0.072 0.000 2.265 4166 R HA 0.637 4.977 4.340 -0.000 0.000 0.319 4166 R C 0.292 176.560 176.300 -0.054 0.000 1.006 4166 R CA 0.318 56.385 56.100 -0.055 0.000 0.880 4166 R CB 0.078 30.348 30.300 -0.051 0.000 1.077 4166 R HN 0.815 nan 8.270 nan 0.000 0.454 4167 N N 1.135 119.810 118.700 -0.041 0.000 2.735 4167 N HA -0.279 4.461 4.740 -0.000 0.000 0.248 4167 N C 0.432 175.915 175.510 -0.045 0.000 1.083 4167 N CA 0.960 53.988 53.050 -0.035 0.000 0.703 4167 N CB -0.692 37.775 38.487 -0.034 0.000 1.005 4167 N HN 0.880 nan 8.380 nan 0.000 0.550 4168 S N -0.584 115.084 115.700 -0.053 0.000 2.428 4168 S HA -0.112 4.358 4.470 -0.000 0.000 0.230 4168 S C 1.590 176.159 174.600 -0.051 0.000 1.014 4168 S CA 0.889 59.048 58.200 -0.070 0.000 0.957 4168 S CB 0.132 63.280 63.200 -0.087 0.000 0.784 4168 S HN 0.446 nan 8.310 nan 0.000 0.499 4169 K N 0.859 121.241 120.400 -0.030 0.000 2.097 4169 K HA -0.033 4.287 4.320 -0.000 0.000 0.205 4169 K C 1.920 178.526 176.600 0.011 0.000 1.050 4169 K CA 1.537 57.818 56.287 -0.010 0.000 0.938 4169 K CB -0.435 32.063 32.500 -0.003 0.000 0.718 4169 K HN 0.426 nan 8.250 nan 0.000 0.442 4170 T N 0.428 114.988 114.554 0.010 0.000 2.833 4170 T HA -0.102 4.248 4.350 -0.000 0.000 0.269 4170 T C 1.727 176.467 174.700 0.068 0.000 1.054 4170 T CA 1.399 63.521 62.100 0.036 0.000 1.135 4170 T CB -0.003 68.878 68.868 0.021 0.000 0.869 4170 T HN 0.008 nan 8.240 nan 0.000 0.466 4171 V N 0.819 120.747 119.914 0.023 0.000 2.379 4171 V HA 0.030 4.150 4.120 -0.000 0.000 0.243 4171 V C 2.466 178.602 176.094 0.070 0.000 1.035 4171 V CA 1.119 63.428 62.300 0.015 0.000 1.035 4171 V CB -0.578 31.199 31.823 -0.077 0.000 0.673 4171 V HN 0.252 nan 8.190 nan 0.000 0.457 4172 R N 0.340 120.853 120.500 0.021 0.000 2.127 4172 R HA -0.243 4.097 4.340 -0.000 0.000 0.238 4172 R C 2.325 178.679 176.300 0.089 0.000 1.134 4172 R CA 1.925 58.042 56.100 0.029 0.000 0.975 4172 R CB -0.089 30.203 30.300 -0.014 0.000 0.865 4172 R HN 0.644 nan 8.270 nan 0.000 0.447 4173 E N -0.078 120.178 120.200 0.094 0.000 2.046 4173 E HA -0.193 4.157 4.350 -0.000 0.000 0.190 4173 E C 1.603 178.279 176.600 0.127 0.000 0.982 4173 E CA 1.400 57.856 56.400 0.094 0.000 0.800 4173 E CB -0.514 29.230 29.700 0.073 0.000 0.756 4173 E HN 0.362 nan 8.360 nan 0.000 0.449 4174 F N 0.779 120.737 119.950 0.013 0.000 2.043 4174 F HA -0.229 4.298 4.527 -0.000 0.000 0.297 4174 F C 1.930 177.751 175.800 0.036 0.000 1.121 4174 F CA 1.900 59.912 58.000 0.020 0.000 1.199 4174 F CB -0.237 38.770 39.000 0.011 0.000 0.968 4174 F HN 0.070 nan 8.300 nan 0.000 0.478 4175 L N 0.229 121.738 121.223 0.477 0.000 2.012 4175 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 4175 L C 2.456 179.445 176.870 0.199 0.000 1.073 4175 L CA 1.856 56.911 54.840 0.359 0.000 0.748 4175 L CB -0.857 41.328 42.059 0.209 0.000 0.891 4175 L HN 0.207 nan 8.230 nan 0.000 0.431 4176 E N 0.134 120.419 120.200 0.143 0.000 2.114 4176 E HA -0.249 4.101 4.350 -0.000 0.000 0.199 4176 E C 1.573 178.218 176.600 0.075 0.000 1.008 4176 E CA 1.328 57.796 56.400 0.113 0.000 0.810 4176 E CB 0.072 29.826 29.700 0.091 0.000 0.739 4176 E HN 0.377 nan 8.360 nan 0.000 0.456 4177 K N -0.023 120.384 120.400 0.011 0.000 2.469 4177 K HA 0.096 4.416 4.320 -0.000 0.000 0.201 4177 K C 0.656 177.198 176.600 -0.097 0.000 1.028 4177 K CA -0.026 56.230 56.287 -0.051 0.000 1.170 4177 K CB 0.416 32.858 32.500 -0.096 0.000 0.874 4177 K HN 0.032 nan 8.250 nan 0.000 0.507 4178 N N -0.603 118.082 118.700 -0.025 0.000 2.129 4178 N HA -0.003 4.737 4.740 -0.000 0.000 0.222 4178 N C -1.006 174.578 175.510 0.123 0.000 1.303 4178 N CA -0.002 53.043 53.050 -0.008 0.000 0.897 4178 N CB 0.817 39.266 38.487 -0.064 0.000 1.093 4178 N HN 0.084 nan 8.380 nan 0.000 0.501 4179 Y N 2.334 122.660 120.300 0.043 0.000 2.360 4179 Y HA 0.314 4.864 4.550 0.000 0.000 0.337 4179 Y C -1.065 174.853 175.900 0.031 0.000 1.039 4179 Y CA -0.785 57.346 58.100 0.052 0.000 1.109 4179 Y CB 0.859 39.364 38.460 0.075 0.000 1.201 4179 Y HN 0.008 nan 8.280 nan 0.000 0.458 4180 D N 3.523 123.792 120.400 -0.218 0.000 2.738 4180 D HA 0.305 4.945 4.640 -0.000 0.000 0.237 4180 D C 0.044 176.229 176.300 -0.192 0.000 1.123 4180 D CA -0.887 53.058 54.000 -0.091 0.000 0.856 4180 D CB 1.591 42.355 40.800 -0.060 0.000 1.552 4180 D HN 0.587 nan 8.370 nan 0.000 0.480 4181 R N 0.785 121.287 120.500 0.004 0.000 2.096 4181 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 4181 R C 1.965 178.246 176.300 -0.032 0.000 1.127 4181 R CA 1.511 57.628 56.100 0.028 0.000 0.968 4181 R CB -0.180 30.165 30.300 0.075 0.000 0.861 4181 R HN 0.592 nan 8.270 nan 0.000 0.440 4182 K N 0.523 120.901 120.400 -0.035 0.000 2.059 4182 K HA -0.142 4.178 4.320 -0.000 0.000 0.212 4182 K C 0.411 176.980 176.600 -0.052 0.000 1.050 4182 K CA 1.293 57.559 56.287 -0.034 0.000 0.927 4182 K CB -0.065 32.418 32.500 -0.029 0.000 0.714 4182 K HN 0.020 nan 8.250 nan 0.000 0.447 4183 E N 1.599 121.743 120.200 -0.093 0.000 2.331 4183 E HA 0.342 4.692 4.350 -0.000 0.000 0.243 4183 E C -2.639 173.849 176.600 -0.187 0.000 0.925 4183 E CA -2.295 54.044 56.400 -0.102 0.000 0.760 4183 E CB 2.019 31.673 29.700 -0.077 0.000 1.254 4183 E HN 0.131 nan 8.360 nan 0.000 0.419 4184 P HA 0.294 nan 4.420 nan 0.000 0.284 4184 P C -2.564 174.674 177.300 -0.102 0.000 1.253 4184 P CA -1.936 61.029 63.100 -0.226 0.000 0.800 4184 P CB 0.182 31.846 31.700 -0.060 0.000 0.961 4185 P HA -0.090 nan 4.420 nan 0.000 0.243 4185 P C 0.615 177.940 177.300 0.041 0.000 1.134 4185 P CA 0.815 63.919 63.100 0.006 0.000 1.109 4185 P CB -0.429 31.309 31.700 0.063 0.000 1.140 4186 A N 3.235 126.072 122.820 0.028 0.000 1.873 4186 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 4186 A C 1.081 178.699 177.584 0.056 0.000 1.186 4186 A CA 1.246 53.309 52.037 0.043 0.000 0.616 4186 A CB -1.067 17.950 19.000 0.028 0.000 0.823 4186 A HN 0.367 nan 8.150 nan 0.000 0.442 4187 T N 0.782 115.366 114.554 0.050 0.000 2.928 4187 T HA 0.258 4.608 4.350 -0.000 0.000 0.305 4187 T C 1.620 176.364 174.700 0.075 0.000 1.035 4187 T CA 0.282 62.415 62.100 0.056 0.000 1.145 4187 T CB 1.222 70.120 68.868 0.049 0.000 0.963 4187 T HN 0.178 nan 8.240 nan 0.000 0.545 4188 V N 3.281 123.241 119.914 0.076 0.000 2.219 4188 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 4188 V C 2.460 178.617 176.094 0.106 0.000 1.053 4188 V CA 2.159 64.513 62.300 0.089 0.000 1.009 4188 V CB -0.860 31.009 31.823 0.077 0.000 0.636 4188 V HN 0.993 nan 8.190 nan 0.000 0.445 4189 E N 0.910 121.178 120.200 0.112 0.000 2.065 4189 E HA -0.342 4.008 4.350 -0.000 0.000 0.201 4189 E C 2.256 178.968 176.600 0.187 0.000 1.016 4189 E CA 2.196 58.695 56.400 0.165 0.000 0.818 4189 E CB -0.200 29.568 29.700 0.115 0.000 0.749 4189 E HN 0.901 nan 8.360 nan 0.000 0.453 4190 E N -0.174 120.099 120.200 0.123 0.000 2.274 4190 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 4190 E C 2.194 178.870 176.600 0.126 0.000 0.996 4190 E CA 0.988 57.457 56.400 0.115 0.000 0.840 4190 E CB -0.510 29.233 29.700 0.071 0.000 0.772 4190 E HN 0.274 nan 8.360 nan 0.000 0.491 4191 C N 0.287 119.658 119.300 0.119 0.000 2.432 4191 C HA 0.011 4.471 4.460 -0.000 0.000 0.280 4191 C C 2.447 177.501 174.990 0.107 0.000 1.353 4191 C CA 0.585 59.672 59.018 0.116 0.000 1.766 4191 C CB -0.724 27.084 27.740 0.112 0.000 1.924 4191 C HN 0.449 nan 8.230 nan 0.000 0.509 4192 V N 0.727 120.705 119.914 0.108 0.000 2.407 4192 V HA -0.129 3.991 4.120 -0.000 0.000 0.245 4192 V C 2.515 178.680 176.094 0.120 0.000 1.041 4192 V CA 1.967 64.295 62.300 0.048 0.000 1.040 4192 V CB -0.779 30.995 31.823 -0.083 0.000 0.671 4192 V HN 0.558 nan 8.190 nan 0.000 0.455 4193 K N -0.061 120.496 120.400 0.262 0.000 2.127 4193 K HA -0.298 4.022 4.320 -0.000 0.000 0.212 4193 K C 2.054 178.752 176.600 0.164 0.000 1.050 4193 K CA 2.240 58.686 56.287 0.265 0.000 0.929 4193 K CB -0.244 32.363 32.500 0.178 0.000 0.715 4193 K HN 0.369 nan 8.250 nan 0.000 0.457 4194 L N 0.472 121.776 121.223 0.135 0.000 2.127 4194 L HA -0.031 4.309 4.340 -0.000 0.000 0.203 4194 L C 1.832 178.741 176.870 0.065 0.000 1.080 4194 L CA 1.960 56.878 54.840 0.130 0.000 0.768 4194 L CB -0.765 41.393 42.059 0.165 0.000 0.924 4194 L HN 0.168 nan 8.230 nan 0.000 0.444 4195 T N -1.000 113.576 114.554 0.037 0.000 2.881 4195 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 4195 T C 1.956 176.612 174.700 -0.074 0.000 1.068 4195 T CA 1.403 63.487 62.100 -0.027 0.000 1.131 4195 T CB -0.602 68.248 68.868 -0.030 0.000 0.871 4195 T HN 0.225 nan 8.240 nan 0.000 0.479 4196 V N 1.799 121.687 119.914 -0.043 0.000 2.229 4196 V HA -0.182 3.938 4.120 -0.000 0.000 0.243 4196 V C 2.600 178.641 176.094 -0.087 0.000 1.042 4196 V CA 1.554 63.824 62.300 -0.051 0.000 1.000 4196 V CB -0.735 31.097 31.823 0.016 0.000 0.637 4196 V HN 0.314 nan 8.190 nan 0.000 0.446 4197 R N 1.458 121.923 120.500 -0.059 0.000 2.165 4197 R HA -0.221 4.119 4.340 -0.000 0.000 0.254 4197 R C 2.422 178.498 176.300 -0.373 0.000 1.153 4197 R CA 2.036 58.071 56.100 -0.107 0.000 0.971 4197 R CB -0.763 29.558 30.300 0.034 0.000 0.878 4197 R HN 0.733 nan 8.270 nan 0.000 0.449 4198 S N -0.267 115.129 115.700 -0.507 0.000 2.522 4198 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 4198 S C 1.730 176.075 174.600 -0.424 0.000 0.986 4198 S CA 0.584 58.313 58.200 -0.784 0.000 0.929 4198 S CB 0.075 62.927 63.200 -0.580 0.000 0.769 4198 S HN 0.247 nan 8.310 nan 0.000 0.529 4199 L N -0.060 121.005 121.223 -0.263 0.000 2.537 4199 L HA 0.367 4.707 4.340 -0.000 0.000 0.224 4199 L C 1.996 178.785 176.870 -0.136 0.000 1.065 4199 L CA 0.134 54.869 54.840 -0.175 0.000 0.860 4199 L CB -0.182 41.796 42.059 -0.134 0.000 1.086 4199 L HN 0.252 nan 8.230 nan 0.000 0.482 4200 L N 0.071 121.217 121.223 -0.129 0.000 2.261 4200 L HA -0.197 4.143 4.340 -0.000 0.000 0.216 4200 L C 2.446 179.275 176.870 -0.069 0.000 1.114 4200 L CA 0.893 55.685 54.840 -0.080 0.000 0.777 4200 L CB -0.348 41.678 42.059 -0.054 0.000 0.910 4200 L HN 0.318 nan 8.230 nan 0.000 0.440 4201 E N -0.425 119.713 120.200 -0.103 0.000 2.106 4201 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 4201 E C 2.075 178.648 176.600 -0.045 0.000 0.984 4201 E CA 1.151 57.516 56.400 -0.058 0.000 0.806 4201 E CB 0.007 29.665 29.700 -0.069 0.000 0.750 4201 E HN 0.363 nan 8.360 nan 0.000 0.458 4202 V N 1.018 120.893 119.914 -0.066 0.000 3.645 4202 V HA -0.023 4.097 4.120 -0.000 0.000 0.275 4202 V C 1.600 177.663 176.094 -0.051 0.000 1.356 4202 V CA 0.353 62.621 62.300 -0.054 0.000 1.051 4202 V CB 0.337 32.121 31.823 -0.064 0.000 0.828 4202 V HN 0.003 nan 8.190 nan 0.000 0.441 4203 V N -0.367 119.514 119.914 -0.055 0.000 3.691 4203 V HA -0.032 4.088 4.120 -0.000 0.000 0.225 4203 V C 0.829 176.901 176.094 -0.037 0.000 0.773 4203 V CA 1.098 63.368 62.300 -0.049 0.000 1.024 4203 V CB -0.291 31.503 31.823 -0.048 0.000 1.029 4203 V HN 0.462 nan 8.190 nan 0.000 0.382 4204 Q N -2.212 117.570 119.800 -0.031 0.000 1.748 4204 Q HA 0.199 4.539 4.340 -0.000 0.000 0.172 4204 Q C 0.266 176.255 176.000 -0.019 0.000 0.810 4204 Q CA 0.695 56.484 55.803 -0.023 0.000 0.831 4204 Q CB 0.837 29.561 28.738 -0.024 0.000 1.249 4204 Q HN 1.033 nan 8.270 nan 0.000 0.375 4205 T N -2.813 111.729 114.554 -0.018 0.000 3.694 4205 T HA 0.326 4.676 4.350 -0.000 0.000 0.309 4205 T C 0.288 174.980 174.700 -0.012 0.000 0.869 4205 T CA 1.181 63.273 62.100 -0.014 0.000 1.060 4205 T CB 0.263 69.123 68.868 -0.013 0.000 1.119 4205 T HN 0.550 nan 8.240 nan 0.000 0.576 4206 G N 0.803 109.592 108.800 -0.017 0.000 2.250 4206 G HA2 0.351 4.311 3.960 -0.000 0.000 0.196 4206 G HA3 0.351 4.311 3.960 -0.000 0.000 0.196 4206 G C 0.967 175.856 174.900 -0.018 0.000 1.308 4206 G CA 0.614 45.705 45.100 -0.015 0.000 1.207 4206 G HN 1.053 nan 8.290 nan 0.000 0.505 4207 A N 0.137 122.952 122.820 -0.009 0.000 1.958 4207 A HA -0.070 4.250 4.320 -0.000 0.000 0.221 4207 A C 2.020 179.594 177.584 -0.016 0.000 1.178 4207 A CA 2.599 54.630 52.037 -0.010 0.000 0.642 4207 A CB -0.639 18.363 19.000 0.004 0.000 0.816 4207 A HN 0.698 nan 8.150 nan 0.000 0.453 4208 K N -0.643 119.749 120.400 -0.013 0.000 2.574 4208 K HA -0.027 4.293 4.320 -0.000 0.000 0.193 4208 K C 1.231 177.818 176.600 -0.022 0.000 1.035 4208 K CA 0.738 57.017 56.287 -0.014 0.000 0.982 4208 K CB -0.070 32.424 32.500 -0.010 0.000 0.795 4208 K HN 0.398 nan 8.250 nan 0.000 0.491 4209 N N 0.095 118.779 118.700 -0.028 0.000 2.511 4209 N HA 0.204 4.944 4.740 -0.000 0.000 0.190 4209 N C -0.166 175.316 175.510 -0.046 0.000 1.037 4209 N CA 0.566 53.595 53.050 -0.036 0.000 0.895 4209 N CB 0.803 39.267 38.487 -0.037 0.000 1.149 4209 N HN -0.044 nan 8.380 nan 0.000 0.437 4210 I N 0.968 121.507 120.570 -0.052 0.000 2.582 4210 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 4210 I C -0.603 175.477 176.117 -0.062 0.000 1.066 4210 I CA -0.703 60.559 61.300 -0.063 0.000 1.053 4210 I CB 2.428 40.381 38.000 -0.078 0.000 1.241 4210 I HN -0.076 nan 8.210 nan 0.000 0.421 4211 E N 5.515 125.678 120.200 -0.062 0.000 2.303 4211 E HA 0.705 5.055 4.350 -0.000 0.000 0.254 4211 E C -0.817 175.742 176.600 -0.068 0.000 0.979 4211 E CA -0.765 55.598 56.400 -0.061 0.000 0.843 4211 E CB 3.097 32.770 29.700 -0.046 0.000 1.245 4211 E HN 0.591 nan 8.360 nan 0.000 0.413 4212 I N -2.988 117.540 120.570 -0.069 0.000 2.994 4212 I HA 0.586 4.756 4.170 -0.000 0.000 0.306 4212 I C -0.864 175.222 176.117 -0.051 0.000 1.195 4212 I CA -0.590 60.669 61.300 -0.069 0.000 1.001 4212 I CB 2.553 40.496 38.000 -0.095 0.000 1.244 4212 I HN 0.210 nan 8.210 nan 0.000 0.437 4213 T N 2.749 117.281 114.554 -0.036 0.000 2.924 4213 T HA 0.746 5.096 4.350 -0.000 0.000 0.291 4213 T C -0.952 173.745 174.700 -0.006 0.000 1.045 4213 T CA -0.686 61.404 62.100 -0.016 0.000 1.015 4213 T CB 2.276 71.143 68.868 -0.001 0.000 1.103 4213 T HN 0.499 nan 8.240 nan 0.000 0.496 4214 V N 1.918 121.841 119.914 0.015 0.000 2.567 4214 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 4214 V C -0.765 175.377 176.094 0.079 0.000 1.047 4214 V CA -0.802 61.523 62.300 0.040 0.000 0.880 4214 V CB 1.794 33.635 31.823 0.029 0.000 1.009 4214 V HN 0.732 nan 8.190 nan 0.000 0.429 4215 V N 6.301 126.292 119.914 0.129 0.000 2.417 4215 V HA 0.698 4.818 4.120 -0.000 0.000 0.291 4215 V C -0.367 175.955 176.094 0.381 0.000 1.024 4215 V CA -0.238 62.187 62.300 0.208 0.000 0.861 4215 V CB 1.566 33.519 31.823 0.215 0.000 0.985 4215 V HN 0.892 nan 8.190 nan 0.000 0.436 4216 K N 5.893 126.418 120.400 0.208 0.000 2.295 4216 K HA 0.616 4.936 4.320 -0.000 0.000 0.239 4216 K C -2.792 173.507 176.600 -0.503 0.000 0.991 4216 K CA -2.123 54.154 56.287 -0.018 0.000 0.845 4216 K CB 1.672 34.156 32.500 -0.027 0.000 1.197 4216 K HN 0.400 nan 8.250 nan 0.000 0.441 4217 P HA -0.120 nan 4.420 nan 0.000 0.264 4217 P C -1.165 175.896 177.300 -0.399 0.000 1.173 4217 P CA 0.806 63.242 63.100 -1.107 0.000 0.761 4217 P CB 0.114 31.402 31.700 -0.687 0.000 0.794 4218 D N 1.468 121.744 120.400 -0.207 0.000 2.848 4218 D HA -0.135 4.505 4.640 -0.000 0.000 0.245 4218 D C -0.409 175.880 176.300 -0.019 0.000 1.122 4218 D CA 1.435 55.395 54.000 -0.067 0.000 0.769 4218 D CB -2.251 38.502 40.800 -0.078 0.000 1.025 4218 D HN 0.378 nan 8.370 nan 0.000 0.423 4219 S N -0.792 114.948 115.700 0.066 0.000 3.614 4219 S HA -0.250 4.220 4.470 -0.000 0.000 0.360 4219 S C 0.085 174.717 174.600 0.053 0.000 1.023 4219 S CA 0.825 59.082 58.200 0.095 0.000 1.114 4219 S CB -0.521 62.706 63.200 0.045 0.000 0.907 4219 S HN 0.625 nan 8.310 nan 0.000 0.470 4220 D N 1.211 121.635 120.400 0.040 0.000 2.551 4220 D HA 0.400 5.040 4.640 -0.000 0.000 0.294 4220 D C -0.202 176.129 176.300 0.050 0.000 1.201 4220 D CA -0.427 53.587 54.000 0.023 0.000 0.941 4220 D CB -0.125 40.666 40.800 -0.016 0.000 0.995 4220 D HN 0.507 nan 8.370 nan 0.000 0.502 4221 I N 2.220 122.827 120.570 0.062 0.000 2.297 4221 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 4221 I C 0.121 176.264 176.117 0.043 0.000 1.033 4221 I CA -0.988 60.351 61.300 0.065 0.000 1.253 4221 I CB 1.465 39.507 38.000 0.070 0.000 1.396 4221 I HN 0.059 nan 8.210 nan 0.000 0.476 4222 V N 3.835 123.772 119.914 0.039 0.000 2.289 4222 V HA 0.690 4.810 4.120 -0.000 0.000 0.272 4222 V C 0.474 176.578 176.094 0.016 0.000 1.026 4222 V CA -0.780 61.535 62.300 0.025 0.000 0.807 4222 V CB 0.840 32.678 31.823 0.024 0.000 1.044 4222 V HN 0.719 nan 8.190 nan 0.000 0.443 4223 A N 5.710 128.537 122.820 0.011 0.000 2.445 4223 A HA 0.650 4.970 4.320 -0.000 0.000 0.242 4223 A C 0.106 177.684 177.584 -0.011 0.000 1.075 4223 A CA -0.248 51.789 52.037 -0.000 0.000 0.777 4223 A CB 0.283 19.284 19.000 0.002 0.000 1.013 4223 A HN 0.920 nan 8.150 nan 0.000 0.493 4224 L N 2.175 123.381 121.223 -0.029 0.000 2.357 4224 L HA 0.360 4.700 4.340 -0.000 0.000 0.273 4224 L C 1.102 177.952 176.870 -0.032 0.000 1.080 4224 L CA -0.387 54.429 54.840 -0.041 0.000 0.803 4224 L CB 1.523 43.529 42.059 -0.089 0.000 1.174 4224 L HN 0.995 nan 8.230 nan 0.000 0.443 4225 S N 0.569 116.256 115.700 -0.022 0.000 2.690 4225 S HA 0.277 4.747 4.470 -0.000 0.000 0.285 4225 S C 0.991 175.583 174.600 -0.014 0.000 1.135 4225 S CA -0.513 57.680 58.200 -0.012 0.000 1.020 4225 S CB 1.382 64.582 63.200 -0.000 0.000 1.159 4225 S HN 0.539 nan 8.310 nan 0.000 0.534 4226 S N 0.597 116.294 115.700 -0.005 0.000 2.371 4226 S HA -0.025 4.445 4.470 -0.000 0.000 0.224 4226 S C 1.649 176.256 174.600 0.011 0.000 1.029 4226 S CA 1.269 59.468 58.200 -0.002 0.000 0.978 4226 S CB -0.601 62.599 63.200 0.000 0.000 0.833 4226 S HN 0.731 nan 8.310 nan 0.000 0.466 4227 E N 1.252 121.462 120.200 0.017 0.000 2.274 4227 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 4227 E C 1.743 178.376 176.600 0.054 0.000 0.996 4227 E CA 0.656 57.074 56.400 0.031 0.000 0.840 4227 E CB -0.068 29.648 29.700 0.027 0.000 0.772 4227 E HN 0.588 nan 8.360 nan 0.000 0.491 4228 E N -0.384 119.846 120.200 0.050 0.000 2.385 4228 E HA 0.066 4.416 4.350 -0.000 0.000 0.194 4228 E C 1.529 178.192 176.600 0.105 0.000 1.013 4228 E CA 0.202 56.657 56.400 0.092 0.000 0.866 4228 E CB 0.231 29.959 29.700 0.048 0.000 0.832 4228 E HN 0.259 nan 8.360 nan 0.000 0.500 4229 I N 1.082 121.670 120.570 0.029 0.000 3.059 4229 I HA -0.085 4.085 4.170 -0.000 0.000 0.270 4229 I C 0.699 176.869 176.117 0.089 0.000 1.238 4229 I CA 0.637 61.936 61.300 -0.001 0.000 1.478 4229 I CB 0.083 38.058 38.000 -0.042 0.000 1.097 4229 I HN 0.029 nan 8.210 nan 0.000 0.455 4230 N N 0.215 118.971 118.700 0.094 0.000 2.203 4230 N HA 0.052 4.792 4.740 -0.000 0.000 0.207 4230 N C 0.743 176.311 175.510 0.096 0.000 1.130 4230 N CA 0.069 53.171 53.050 0.086 0.000 0.861 4230 N CB 0.436 38.952 38.487 0.047 0.000 1.005 4230 N HN 0.266 nan 8.380 nan 0.000 0.507 4231 Q N -1.180 118.710 119.800 0.150 0.000 2.246 4231 Q HA 0.191 4.531 4.340 -0.000 0.000 0.202 4231 Q C 0.144 176.174 176.000 0.050 0.000 0.883 4231 Q CA 0.258 56.117 55.803 0.092 0.000 0.952 4231 Q CB 0.388 29.180 28.738 0.091 0.000 1.078 4231 Q HN 0.489 nan 8.270 nan 0.000 0.493 4232 Y N -1.238 119.064 120.300 0.005 0.000 2.886 4232 Y HA -0.077 4.473 4.550 0.000 0.000 0.244 4232 Y C 2.197 178.099 175.900 0.004 0.000 1.017 4232 Y CA 0.356 58.459 58.100 0.006 0.000 1.389 4232 Y CB 0.100 38.562 38.460 0.004 0.000 1.477 4232 Y HN 0.010 nan 8.280 nan 0.000 0.466 4233 V N -1.226 118.792 119.914 0.174 0.000 2.282 4233 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 4233 V C 1.388 177.514 176.094 0.053 0.000 1.057 4233 V CA 2.160 64.513 62.300 0.088 0.000 1.032 4233 V CB -1.871 29.986 31.823 0.057 0.000 0.645 4233 V HN 0.532 nan 8.190 nan 0.000 0.447 4234 T N -1.752 112.830 114.554 0.046 0.000 3.467 4234 T HA 0.315 4.665 4.350 -0.000 0.000 0.232 4234 T C 0.753 175.455 174.700 0.004 0.000 0.876 4234 T CA 0.463 62.576 62.100 0.022 0.000 0.939 4234 T CB 0.069 68.949 68.868 0.020 0.000 1.165 4234 T HN 0.716 nan 8.240 nan 0.000 0.615 4235 Q N -0.339 119.458 119.800 -0.005 0.000 1.921 4235 Q HA 0.300 4.640 4.340 -0.000 0.000 0.192 4235 Q C 0.578 176.562 176.000 -0.025 0.000 0.755 4235 Q CA -0.031 55.749 55.803 -0.038 0.000 0.904 4235 Q CB 0.543 29.220 28.738 -0.102 0.000 1.222 4235 Q HN 0.608 nan 8.270 nan 0.000 0.417 4236 I N 0.409 120.984 120.570 0.007 0.000 2.726 4236 I HA -0.014 4.156 4.170 -0.000 0.000 0.243 4236 I C 1.164 177.295 176.117 0.023 0.000 1.082 4236 I CA 0.526 61.841 61.300 0.025 0.000 1.447 4236 I CB 0.271 38.301 38.000 0.051 0.000 1.250 4236 I HN 0.120 nan 8.210 nan 0.000 0.453 4237 E N 0.862 121.076 120.200 0.023 0.000 2.520 4237 E HA -0.164 4.186 4.350 -0.000 0.000 0.201 4237 E C 1.583 178.191 176.600 0.013 0.000 1.122 4237 E CA 0.246 56.658 56.400 0.020 0.000 0.896 4237 E CB 0.130 29.842 29.700 0.020 0.000 0.891 4237 E HN 0.519 nan 8.360 nan 0.000 0.533 4238 Q N 0.283 120.087 119.800 0.008 0.000 2.063 4238 Q HA -0.088 4.252 4.340 -0.000 0.000 0.194 4238 Q C 1.702 177.705 176.000 0.004 0.000 0.974 4238 Q CA 0.715 56.520 55.803 0.003 0.000 0.827 4238 Q CB 0.140 28.875 28.738 -0.005 0.000 0.902 4238 Q HN 0.275 nan 8.270 nan 0.000 0.462 4239 E N 1.188 121.391 120.200 0.004 0.000 2.209 4239 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 4239 E C 1.807 178.415 176.600 0.013 0.000 0.993 4239 E CA 0.824 57.228 56.400 0.006 0.000 0.819 4239 E CB -0.027 29.677 29.700 0.007 0.000 0.745 4239 E HN 0.170 nan 8.360 nan 0.000 0.477 4240 K N 1.346 121.757 120.400 0.018 0.000 1.969 4240 K HA -0.292 4.028 4.320 -0.000 0.000 0.223 4240 K C 2.092 178.702 176.600 0.016 0.000 1.048 4240 K CA 1.988 58.288 56.287 0.022 0.000 0.983 4240 K CB -0.083 32.433 32.500 0.026 0.000 0.738 4240 K HN -0.005 nan 8.250 nan 0.000 0.446 4241 Q N 0.734 120.542 119.800 0.013 0.000 2.443 4241 Q HA -0.094 4.246 4.340 -0.000 0.000 0.213 4241 Q C -0.319 175.686 176.000 0.008 0.000 0.982 4241 Q CA 0.892 56.702 55.803 0.011 0.000 0.894 4241 Q CB 0.051 28.794 28.738 0.009 0.000 0.947 4241 Q HN 0.366 nan 8.270 nan 0.000 0.480 4242 E N 1.343 121.548 120.200 0.007 0.000 2.059 4242 E HA 0.007 4.357 4.350 -0.000 0.000 0.262 4242 E C -0.376 176.227 176.600 0.005 0.000 1.230 4242 E CA -0.007 56.396 56.400 0.005 0.000 0.951 4242 E CB 0.315 30.017 29.700 0.003 0.000 1.038 4242 E HN 0.093 nan 8.360 nan 0.000 0.425 4243 Q N 0.000 119.802 119.800 0.004 0.000 2.315 4243 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 4243 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 4243 Q CB 0.000 28.741 28.738 0.004 0.000 1.108 4243 Q HN 0.000 nan 8.270 nan 0.000 0.481