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 1vsy_1_R 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 -0.252 0.000 1.063 4017 I CA 0.000 61.221 61.300 -0.132 0.000 1.566 4017 I CB 0.000 37.941 38.000 -0.098 0.000 1.214 4018 F N 1.974 121.982 119.950 0.097 0.000 2.767 4018 F HA 0.207 4.734 4.527 0.000 0.000 0.323 4018 F C 2.200 178.121 175.800 0.203 0.000 1.091 4018 F CA -0.049 58.022 58.000 0.119 0.000 1.192 4018 F CB 0.431 39.509 39.000 0.129 0.000 1.056 4018 F HN 0.452 nan 8.300 nan 0.000 0.571 4019 Q N 0.561 120.589 119.800 0.379 0.000 2.389 4019 Q HA -0.168 4.172 4.340 0.000 0.000 0.213 4019 Q C 2.324 178.522 176.000 0.331 0.000 0.989 4019 Q CA 1.329 57.376 55.803 0.407 0.000 0.891 4019 Q CB -0.266 28.573 28.738 0.169 0.000 0.923 4019 Q HN 0.329 nan 8.270 nan 0.000 0.455 4020 V N 1.744 121.783 119.914 0.208 0.000 2.231 4020 V HA -0.295 3.825 4.120 0.000 0.000 0.248 4020 V C 2.241 178.408 176.094 0.122 0.000 1.054 4020 V CA 2.247 64.631 62.300 0.139 0.000 1.015 4020 V CB -0.682 31.197 31.823 0.093 0.000 0.638 4020 V HN 0.435 nan 8.190 nan 0.000 0.444 4021 E N -0.587 119.657 120.200 0.073 0.000 2.160 4021 E HA -0.252 4.098 4.350 0.000 0.000 0.195 4021 E C 2.106 178.665 176.600 -0.068 0.000 0.991 4021 E CA 1.744 58.121 56.400 -0.038 0.000 0.810 4021 E CB -0.576 29.044 29.700 -0.133 0.000 0.742 4021 E HN 0.753 nan 8.360 nan 0.000 0.466 4022 Y N 1.617 121.954 120.300 0.062 0.000 2.145 4022 Y HA -0.162 4.388 4.550 0.000 0.000 0.286 4022 Y C 2.806 178.729 175.900 0.039 0.000 1.145 4022 Y CA 1.157 59.282 58.100 0.042 0.000 1.148 4022 Y CB -0.584 37.900 38.460 0.040 0.000 0.981 4022 Y HN 0.077 nan 8.280 nan 0.000 0.507 4023 A N -0.021 122.923 122.820 0.207 0.000 1.877 4023 A HA -0.201 4.119 4.320 0.000 0.000 0.216 4023 A C 2.101 179.744 177.584 0.099 0.000 1.186 4023 A CA 1.587 53.705 52.037 0.134 0.000 0.620 4023 A CB -1.086 17.986 19.000 0.121 0.000 0.822 4023 A HN 0.411 nan 8.150 nan 0.000 0.443 4024 L N 0.074 121.347 121.223 0.082 0.000 2.351 4024 L HA -0.163 4.177 4.340 0.000 0.000 0.220 4024 L C 2.009 178.902 176.870 0.039 0.000 1.127 4024 L CA 1.905 56.777 54.840 0.054 0.000 0.786 4024 L CB -0.777 41.305 42.059 0.038 0.000 0.914 4024 L HN 0.408 nan 8.230 nan 0.000 0.443 4025 E N -0.399 119.829 120.200 0.047 0.000 2.072 4025 E HA -0.100 4.250 4.350 0.000 0.000 0.190 4025 E C 2.177 178.802 176.600 0.041 0.000 0.982 4025 E CA 1.209 57.632 56.400 0.039 0.000 0.803 4025 E CB -0.230 29.504 29.700 0.057 0.000 0.755 4025 E HN 0.584 nan 8.360 nan 0.000 0.453 4026 A N 1.271 124.126 122.820 0.058 0.000 1.940 4026 A HA -0.148 4.172 4.320 0.000 0.000 0.219 4026 A C 2.584 180.191 177.584 0.039 0.000 1.176 4026 A CA 1.285 53.353 52.037 0.051 0.000 0.631 4026 A CB -0.766 18.273 19.000 0.065 0.000 0.814 4026 A HN 0.106 nan 8.150 nan 0.000 0.446 4027 V N 0.564 120.503 119.914 0.042 0.000 2.218 4027 V HA -0.433 3.687 4.120 0.000 0.000 0.251 4027 V C 2.491 178.583 176.094 -0.002 0.000 1.057 4027 V CA 2.692 65.007 62.300 0.024 0.000 1.022 4027 V CB -0.852 30.984 31.823 0.022 0.000 0.645 4027 V HN 0.633 nan 8.190 nan 0.000 0.451 4028 K N -0.033 120.365 120.400 -0.003 0.000 2.071 4028 K HA -0.304 4.016 4.320 0.000 0.000 0.217 4028 K C 2.218 178.807 176.600 -0.020 0.000 1.054 4028 K CA 2.267 58.545 56.287 -0.014 0.000 0.937 4028 K CB -0.551 31.945 32.500 -0.007 0.000 0.719 4028 K HN 0.509 nan 8.250 nan 0.000 0.454 4029 R N 1.738 122.233 120.500 -0.008 0.000 2.235 4029 R HA -0.031 4.309 4.340 0.000 0.000 0.213 4029 R C 0.718 177.003 176.300 -0.025 0.000 1.059 4029 R CA 1.045 57.138 56.100 -0.011 0.000 0.997 4029 R CB -0.315 29.986 30.300 0.002 0.000 0.884 4029 R HN 0.127 nan 8.270 nan 0.000 0.462 4030 G N 0.897 109.677 108.800 -0.034 0.000 2.528 4030 G HA2 0.207 4.167 3.960 0.000 0.000 0.289 4030 G HA3 0.207 4.167 3.960 0.000 0.000 0.289 4030 G C -0.645 174.194 174.900 -0.103 0.000 1.192 4030 G CA -0.047 45.018 45.100 -0.059 0.000 0.921 4030 G HN 0.344 nan 8.290 nan 0.000 0.512 4031 T N -2.300 112.170 114.554 -0.140 0.000 2.588 4031 T HA -0.111 4.239 4.350 0.000 0.000 0.236 4031 T C 0.608 175.196 174.700 -0.187 0.000 1.027 4031 T CA -0.218 61.776 62.100 -0.178 0.000 1.167 4031 T CB -0.737 67.974 68.868 -0.261 0.000 1.014 4031 T HN 0.776 nan 8.240 nan 0.000 0.476 4032 C N 4.404 123.617 119.300 -0.145 0.000 2.637 4032 C HA 0.663 5.123 4.460 0.000 0.000 0.418 4032 C C 0.679 175.575 174.990 -0.156 0.000 1.319 4032 C CA 0.122 59.058 59.018 -0.137 0.000 1.949 4032 C CB -1.675 25.998 27.740 -0.111 0.000 2.639 4032 C HN 1.239 nan 8.230 nan 0.000 0.594 4033 A N 5.530 128.257 122.820 -0.156 0.000 2.356 4033 A HA 0.788 5.108 4.320 0.000 0.000 0.310 4033 A C -0.789 176.707 177.584 -0.146 0.000 1.075 4033 A CA -0.437 51.506 52.037 -0.155 0.000 0.746 4033 A CB 1.478 20.379 19.000 -0.166 0.000 1.221 4033 A HN 1.201 nan 8.150 nan 0.000 0.443 4034 V N 0.751 120.585 119.914 -0.134 0.000 3.167 4034 V HA 0.987 5.107 4.120 0.000 0.000 0.310 4034 V C 0.152 176.175 176.094 -0.117 0.000 1.207 4034 V CA 0.346 62.563 62.300 -0.137 0.000 1.059 4034 V CB 2.618 34.362 31.823 -0.131 0.000 1.079 4034 V HN 1.766 nan 8.190 nan 0.000 0.446 4035 G N 0.610 109.338 108.800 -0.119 0.000 2.703 4035 G HA2 0.604 4.564 3.960 0.000 0.000 0.294 4035 G HA3 0.604 4.564 3.960 0.000 0.000 0.294 4035 G C -2.242 172.605 174.900 -0.089 0.000 1.451 4035 G CA -0.302 44.742 45.100 -0.093 0.000 0.869 4035 G HN 0.885 nan 8.290 nan 0.000 0.516 4036 V N 1.401 121.282 119.914 -0.055 0.000 2.653 4036 V HA 0.370 4.490 4.120 0.000 0.000 0.298 4036 V C 0.145 176.245 176.094 0.009 0.000 1.097 4036 V CA -1.018 61.259 62.300 -0.038 0.000 0.908 4036 V CB 1.613 33.454 31.823 0.029 0.000 1.024 4036 V HN 0.844 nan 8.190 nan 0.000 0.435 4037 K N 1.843 122.236 120.400 -0.012 0.000 2.276 4037 K HA 0.652 4.972 4.320 0.000 0.000 0.259 4037 K C 0.515 177.229 176.600 0.191 0.000 1.001 4037 K CA 0.560 56.879 56.287 0.052 0.000 0.927 4037 K CB 1.121 33.638 32.500 0.028 0.000 0.969 4037 K HN 0.926 nan 8.250 nan 0.000 0.490 4038 G N 0.380 109.270 108.800 0.151 0.000 2.866 4038 G HA2 0.155 4.115 3.960 0.000 0.000 0.289 4038 G HA3 0.155 4.115 3.960 0.000 0.000 0.289 4038 G C -0.329 174.653 174.900 0.137 0.000 1.396 4038 G CA -0.541 44.657 45.100 0.162 0.000 0.848 4038 G HN 0.621 nan 8.290 nan 0.000 0.515 4039 K N -0.542 119.925 120.400 0.112 0.000 2.147 4039 K HA -0.073 4.247 4.320 0.000 0.000 0.205 4039 K C 0.256 176.935 176.600 0.131 0.000 1.049 4039 K CA 1.716 58.061 56.287 0.097 0.000 0.936 4039 K CB 0.005 32.545 32.500 0.066 0.000 0.722 4039 K HN 0.543 nan 8.250 nan 0.000 0.446 4040 N N -0.192 118.608 118.700 0.167 0.000 2.884 4040 N HA 0.116 4.856 4.740 0.000 0.000 0.211 4040 N C -1.387 174.325 175.510 0.336 0.000 1.442 4040 N CA -0.485 52.721 53.050 0.260 0.000 0.757 4040 N CB -0.731 37.859 38.487 0.172 0.000 1.461 4040 N HN 0.220 nan 8.380 nan 0.000 0.557 4041 C N -2.117 117.429 119.300 0.409 0.000 3.045 4041 C HA 0.836 5.296 4.460 0.000 0.000 0.338 4041 C C -1.186 173.926 174.990 0.203 0.000 1.267 4041 C CA -0.839 58.429 59.018 0.417 0.000 1.177 4041 C CB 0.944 28.822 27.740 0.229 0.000 1.380 4041 C HN 0.227 nan 8.230 nan 0.000 0.469 4042 V N 0.137 120.143 119.914 0.154 0.000 3.114 4042 V HA 0.930 5.050 4.120 0.000 0.000 0.308 4042 V C -0.740 175.382 176.094 0.046 0.000 1.168 4042 V CA -0.558 61.760 62.300 0.029 0.000 1.015 4042 V CB 1.911 33.668 31.823 -0.110 0.000 1.050 4042 V HN 1.112 nan 8.190 nan 0.000 0.433 4043 V N 2.968 122.891 119.914 0.015 0.000 2.971 4043 V HA 0.615 4.735 4.120 0.000 0.000 0.309 4043 V C -0.568 175.513 176.094 -0.022 0.000 1.130 4043 V CA -0.496 61.806 62.300 0.003 0.000 0.964 4043 V CB 1.916 33.741 31.823 0.003 0.000 1.029 4043 V HN 0.703 nan 8.190 nan 0.000 0.427 4044 L N 1.770 122.975 121.223 -0.029 0.000 2.343 4044 L HA 1.086 5.426 4.340 0.000 0.000 0.264 4044 L C 0.424 177.258 176.870 -0.059 0.000 1.050 4044 L CA -0.729 54.084 54.840 -0.045 0.000 0.956 4044 L CB 2.107 44.145 42.059 -0.035 0.000 1.576 4044 L HN 0.897 nan 8.230 nan 0.000 0.521 4045 G N -0.387 108.370 108.800 -0.072 0.000 2.433 4045 G HA2 0.503 4.463 3.960 0.000 0.000 0.306 4045 G HA3 0.503 4.463 3.960 0.000 0.000 0.306 4045 G C -1.464 173.376 174.900 -0.101 0.000 1.627 4045 G CA -0.209 44.840 45.100 -0.084 0.000 0.893 4045 G HN 1.050 nan 8.290 nan 0.000 0.648 4046 C N 0.146 119.383 119.300 -0.105 0.000 2.925 4046 C HA 0.897 5.357 4.460 0.000 0.000 0.364 4046 C C -1.136 173.777 174.990 -0.129 0.000 1.118 4046 C CA -0.687 58.252 59.018 -0.132 0.000 1.075 4046 C CB 1.090 28.728 27.740 -0.170 0.000 1.398 4046 C HN 1.984 nan 8.230 nan 0.000 0.543 4047 E N 0.937 121.055 120.200 -0.137 0.000 1.872 4047 E HA 0.560 4.910 4.350 0.000 0.000 0.238 4047 E C -1.425 175.112 176.600 -0.104 0.000 1.762 4047 E CA -0.386 55.939 56.400 -0.125 0.000 1.053 4047 E CB 0.261 29.908 29.700 -0.088 0.000 1.469 4047 E HN 1.056 nan 8.360 nan 0.000 0.556 4048 R N -0.248 120.204 120.500 -0.081 0.000 3.288 4048 R HA 0.558 4.898 4.340 0.000 0.000 0.245 4048 R C -0.635 175.638 176.300 -0.045 0.000 1.436 4048 R CA -0.787 55.275 56.100 -0.063 0.000 1.036 4048 R CB 0.823 31.086 30.300 -0.061 0.000 1.500 4048 R HN 0.363 nan 8.270 nan 0.000 0.493 4049 R N 1.053 121.532 120.500 -0.035 0.000 2.808 4049 R HA 0.022 4.362 4.340 0.000 0.000 0.248 4049 R C 0.297 176.584 176.300 -0.021 0.000 1.539 4049 R CA 1.002 57.086 56.100 -0.026 0.000 1.071 4049 R CB -0.858 29.429 30.300 -0.021 0.000 1.172 4049 R HN 0.696 nan 8.270 nan 0.000 0.579 4050 S N 1.085 116.772 115.700 -0.022 0.000 3.420 4050 S HA -0.330 4.140 4.470 0.000 0.000 0.537 4050 S C 0.303 174.895 174.600 -0.013 0.000 0.928 4050 S CA 2.198 60.388 58.200 -0.017 0.000 3.390 4050 S CB -0.728 62.464 63.200 -0.014 0.000 2.342 4050 S HN 0.727 nan 8.310 nan 0.000 0.516 4051 T N 0.700 115.248 114.554 -0.010 0.000 3.435 4051 T HA 0.405 4.755 4.350 0.000 0.000 0.344 4051 T C -0.648 174.048 174.700 -0.006 0.000 1.211 4051 T CA -0.600 61.496 62.100 -0.007 0.000 1.104 4051 T CB 1.092 69.957 68.868 -0.005 0.000 1.196 4051 T HN 0.357 nan 8.240 nan 0.000 0.471 4052 L N 4.125 125.346 121.223 -0.005 0.000 2.650 4052 L HA 0.133 4.473 4.340 0.000 0.000 0.239 4052 L C 1.267 178.135 176.870 -0.002 0.000 1.412 4052 L CA -0.155 54.683 54.840 -0.004 0.000 1.219 4052 L CB -0.814 41.244 42.059 -0.003 0.000 1.534 4052 L HN 0.690 nan 8.230 nan 0.000 0.430 4053 K N -0.332 120.066 120.400 -0.003 0.000 10.341 4053 K HA -0.286 4.034 4.320 0.000 0.000 0.518 4053 K C 1.047 177.646 176.600 -0.001 0.000 0.380 4053 K CA 1.829 58.115 56.287 -0.002 0.000 1.946 4053 K CB -0.952 31.547 32.500 -0.001 0.000 0.755 4053 K HN 0.326 nan 8.250 nan 0.000 1.155 4054 L N 2.568 123.791 121.223 -0.000 0.000 2.667 4054 L HA 0.119 4.459 4.340 0.000 0.000 0.232 4054 L C 0.905 177.776 176.870 0.001 0.000 1.138 4054 L CA 0.557 55.397 54.840 0.000 0.000 0.921 4054 L CB -0.310 41.749 42.059 0.001 0.000 1.180 4054 L HN 0.330 nan 8.230 nan 0.000 0.487 4055 Q N -1.800 118.001 119.800 0.000 0.000 2.260 4055 Q HA 0.225 4.565 4.340 0.000 0.000 0.242 4055 Q C -0.594 175.407 176.000 0.002 0.000 0.932 4055 Q CA -0.788 55.016 55.803 0.001 0.000 0.891 4055 Q CB 1.103 29.841 28.738 0.001 0.000 1.222 4055 Q HN -0.072 nan 8.270 nan 0.000 0.453 4056 D N 1.668 122.070 120.400 0.003 0.000 2.371 4056 D HA 0.006 4.646 4.640 0.000 0.000 0.256 4056 D C 0.757 177.059 176.300 0.003 0.000 1.193 4056 D CA 0.234 54.236 54.000 0.003 0.000 0.881 4056 D CB 1.459 42.262 40.800 0.004 0.000 1.143 4056 D HN 0.727 nan 8.370 nan 0.000 0.473 4057 T N 1.317 115.873 114.554 0.002 0.000 2.851 4057 T HA -0.159 4.191 4.350 0.000 0.000 0.262 4057 T C 1.531 176.232 174.700 0.002 0.000 1.043 4057 T CA 0.384 62.485 62.100 0.001 0.000 1.140 4057 T CB 0.057 68.925 68.868 0.000 0.000 0.872 4057 T HN 0.389 nan 8.240 nan 0.000 0.446 4058 R N 2.404 122.905 120.500 0.003 0.000 2.356 4058 R HA 0.275 4.615 4.340 0.000 0.000 0.234 4058 R C 1.409 177.712 176.300 0.005 0.000 0.929 4058 R CA 0.217 56.319 56.100 0.004 0.000 1.084 4058 R CB -0.934 29.369 30.300 0.004 0.000 1.105 4058 R HN 0.737 nan 8.270 nan 0.000 0.515 4059 I N -3.900 116.674 120.570 0.006 0.000 4.338 4059 I HA 0.366 4.536 4.170 0.000 0.000 0.329 4059 I C -0.409 175.714 176.117 0.011 0.000 1.378 4059 I CA -0.419 60.886 61.300 0.008 0.000 1.170 4059 I CB 1.036 39.041 38.000 0.008 0.000 1.206 4059 I HN -0.183 nan 8.210 nan 0.000 0.432 4060 T N 0.794 115.355 114.554 0.012 0.000 3.399 4060 T HA 0.313 4.663 4.350 0.000 0.000 0.305 4060 T C -2.229 172.482 174.700 0.018 0.000 0.983 4060 T CA -0.322 61.789 62.100 0.018 0.000 0.967 4060 T CB 0.035 68.916 68.868 0.021 0.000 1.186 4060 T HN 0.063 nan 8.240 nan 0.000 0.504 4061 P HA 0.126 nan 4.420 nan 0.000 0.238 4061 P C 0.162 177.472 177.300 0.016 0.000 1.649 4061 P CA 0.188 63.293 63.100 0.009 0.000 0.960 4061 P CB -0.916 30.786 31.700 0.003 0.000 1.911 4062 S N -0.471 115.247 115.700 0.030 0.000 2.738 4062 S HA 0.166 4.636 4.470 0.000 0.000 0.227 4062 S C 1.147 175.792 174.600 0.075 0.000 1.311 4062 S CA -0.757 57.471 58.200 0.046 0.000 1.249 4062 S CB -0.029 63.200 63.200 0.049 0.000 1.030 4062 S HN 0.183 nan 8.310 nan 0.000 0.512 4063 K N 0.741 121.168 120.400 0.043 0.000 1.965 4063 K HA 0.006 4.326 4.320 0.000 0.000 0.214 4063 K C 0.487 177.134 176.600 0.078 0.000 1.046 4063 K CA 0.792 57.097 56.287 0.031 0.000 0.944 4063 K CB -0.676 31.813 32.500 -0.019 0.000 0.726 4063 K HN 0.361 nan 8.250 nan 0.000 0.441 4064 V N 2.227 122.170 119.914 0.048 0.000 2.509 4064 V HA 0.115 4.235 4.120 0.000 0.000 0.284 4064 V C -0.157 175.971 176.094 0.055 0.000 1.047 4064 V CA -0.429 61.906 62.300 0.058 0.000 0.952 4064 V CB 1.560 33.396 31.823 0.022 0.000 0.988 4064 V HN 0.247 nan 8.190 nan 0.000 0.469 4065 S N 4.068 119.800 115.700 0.054 0.000 2.437 4065 S HA 0.388 4.858 4.470 0.000 0.000 0.305 4065 S C -0.193 174.410 174.600 0.004 0.000 1.109 4065 S CA -0.688 57.524 58.200 0.021 0.000 1.099 4065 S CB 0.965 64.161 63.200 -0.006 0.000 1.004 4065 S HN 0.648 nan 8.310 nan 0.000 0.475 4066 K N 3.341 123.745 120.400 0.006 0.000 2.379 4066 K HA 0.236 4.556 4.320 0.000 0.000 0.284 4066 K C 0.415 177.014 176.600 -0.001 0.000 1.044 4066 K CA -0.187 56.105 56.287 0.009 0.000 0.974 4066 K CB 0.286 32.797 32.500 0.019 0.000 0.962 4066 K HN 0.515 nan 8.250 nan 0.000 0.474 4067 I N 1.336 121.901 120.570 -0.007 0.000 2.947 4067 I HA 0.038 4.208 4.170 0.000 0.000 0.263 4067 I C 0.869 176.998 176.117 0.020 0.000 1.130 4067 I CA 0.684 61.976 61.300 -0.013 0.000 1.448 4067 I CB -0.245 37.728 38.000 -0.045 0.000 1.222 4067 I HN 0.654 nan 8.210 nan 0.000 0.453 4068 D N -0.274 120.156 120.400 0.049 0.000 2.801 4068 D HA 0.208 4.848 4.640 0.000 0.000 0.277 4068 D C 0.959 177.363 176.300 0.173 0.000 1.125 4068 D CA 0.223 54.307 54.000 0.140 0.000 1.102 4068 D CB 1.652 42.620 40.800 0.280 0.000 1.400 4068 D HN -0.066 nan 8.370 nan 0.000 0.601 4069 S N -0.674 115.163 115.700 0.227 0.000 2.555 4069 S HA -0.123 4.347 4.470 0.000 0.000 0.230 4069 S C 1.130 175.871 174.600 0.234 0.000 0.978 4069 S CA 0.965 59.262 58.200 0.161 0.000 0.934 4069 S CB -0.421 62.827 63.200 0.080 0.000 0.766 4069 S HN 0.588 nan 8.310 nan 0.000 0.533 4070 H N -1.176 117.927 119.070 0.055 0.000 3.230 4070 H HA 0.564 5.120 4.556 0.000 0.000 0.259 4070 H C -0.558 174.829 175.328 0.099 0.000 1.195 4070 H CA -0.608 55.494 56.048 0.090 0.000 1.112 4070 H CB -0.409 29.413 29.762 0.100 0.000 1.638 4070 H HN 0.254 nan 8.280 nan 0.000 0.624 4071 V N 2.205 122.025 119.914 -0.156 0.000 2.686 4071 V HA 0.492 4.612 4.120 0.000 0.000 0.306 4071 V C -0.069 175.978 176.094 -0.078 0.000 1.065 4071 V CA -0.678 61.492 62.300 -0.216 0.000 0.894 4071 V CB 2.187 33.780 31.823 -0.384 0.000 1.004 4071 V HN 0.324 nan 8.190 nan 0.000 0.424 4072 V N 3.052 122.934 119.914 -0.054 0.000 3.158 4072 V HA 0.894 5.014 4.120 0.000 0.000 0.315 4072 V C -0.915 175.163 176.094 -0.026 0.000 1.148 4072 V CA -1.082 61.204 62.300 -0.023 0.000 1.042 4072 V CB 2.281 34.105 31.823 0.001 0.000 1.101 4072 V HN 0.856 nan 8.190 nan 0.000 0.448 4073 L N 2.001 123.219 121.223 -0.007 0.000 2.710 4073 L HA 0.692 5.032 4.340 0.000 0.000 0.262 4073 L C -0.463 176.445 176.870 0.062 0.000 0.940 4073 L CA 0.049 54.890 54.840 0.002 0.000 0.944 4073 L CB 1.852 43.889 42.059 -0.036 0.000 1.348 4073 L HN 1.169 nan 8.230 nan 0.000 0.425 4074 S N 3.117 118.866 115.700 0.081 0.000 2.704 4074 S HA 0.895 5.365 4.470 0.000 0.000 0.305 4074 S C -0.643 174.098 174.600 0.235 0.000 1.107 4074 S CA -0.616 57.681 58.200 0.162 0.000 0.993 4074 S CB 1.892 65.108 63.200 0.027 0.000 1.110 4074 S HN 0.679 nan 8.310 nan 0.000 0.534 4075 F N -1.891 118.019 119.950 -0.066 0.000 2.631 4075 F HA 0.808 5.335 4.527 0.000 0.000 0.308 4075 F C -1.062 174.703 175.800 -0.059 0.000 1.097 4075 F CA -0.989 56.971 58.000 -0.068 0.000 0.952 4075 F CB 1.383 40.342 39.000 -0.068 0.000 1.307 4075 F HN 0.497 nan 8.300 nan 0.000 0.450 4076 S N 1.342 116.986 115.700 -0.093 0.000 2.478 4076 S HA 0.921 5.391 4.470 0.000 0.000 0.312 4076 S C 0.059 174.648 174.600 -0.018 0.000 1.094 4076 S CA -0.149 57.949 58.200 -0.171 0.000 1.081 4076 S CB 1.051 64.181 63.200 -0.116 0.000 1.007 4076 S HN 1.421 nan 8.310 nan 0.000 0.475 4077 G N 1.613 110.392 108.800 -0.035 0.000 2.332 4077 G HA2 0.120 4.080 3.960 0.000 0.000 0.265 4077 G HA3 0.120 4.080 3.960 0.000 0.000 0.265 4077 G C -1.671 173.306 174.900 0.129 0.000 1.329 4077 G CA -1.198 43.953 45.100 0.085 0.000 0.949 4077 G HN 0.630 nan 8.290 nan 0.000 0.476 4078 L N 2.182 123.501 121.223 0.161 0.000 2.597 4078 L HA 0.128 4.468 4.340 0.000 0.000 0.271 4078 L C 1.777 178.797 176.870 0.251 0.000 1.157 4078 L CA -0.341 54.592 54.840 0.154 0.000 0.928 4078 L CB 0.034 42.164 42.059 0.118 0.000 1.216 4078 L HN 0.541 nan 8.230 nan 0.000 0.481 4079 N N 3.172 122.022 118.700 0.249 0.000 2.205 4079 N HA -0.178 4.562 4.740 0.000 0.000 0.186 4079 N C 1.607 177.217 175.510 0.167 0.000 1.015 4079 N CA 1.379 54.636 53.050 0.345 0.000 0.862 4079 N CB 0.140 38.758 38.487 0.220 0.000 0.986 4079 N HN 0.800 nan 8.380 nan 0.000 0.429 4080 A N 0.267 123.149 122.820 0.105 0.000 2.239 4080 A HA -0.065 4.255 4.320 0.000 0.000 0.209 4080 A C 1.511 179.119 177.584 0.040 0.000 1.171 4080 A CA 0.922 52.993 52.037 0.055 0.000 0.768 4080 A CB 0.120 19.149 19.000 0.048 0.000 0.790 4080 A HN 0.072 nan 8.150 nan 0.000 0.478 4081 D N -1.135 119.297 120.400 0.053 0.000 2.431 4081 D HA -0.028 4.612 4.640 0.000 0.000 0.227 4081 D C 2.385 178.675 176.300 -0.016 0.000 1.030 4081 D CA 1.182 55.232 54.000 0.083 0.000 0.897 4081 D CB 0.214 41.103 40.800 0.150 0.000 1.058 4081 D HN 0.439 nan 8.370 nan 0.000 0.500 4082 S N 0.759 116.344 115.700 -0.192 0.000 2.353 4082 S HA -0.184 4.286 4.470 0.000 0.000 0.222 4082 S C 1.983 176.335 174.600 -0.413 0.000 1.035 4082 S CA 0.715 58.575 58.200 -0.566 0.000 1.025 4082 S CB -0.410 61.841 63.200 -1.581 0.000 0.902 4082 S HN 0.158 nan 8.310 nan 0.000 0.440 4083 R N 0.537 120.872 120.500 -0.276 0.000 2.133 4083 R HA -0.090 4.250 4.340 0.000 0.000 0.247 4083 R C 2.037 178.259 176.300 -0.131 0.000 1.151 4083 R CA 1.715 57.709 56.100 -0.175 0.000 0.971 4083 R CB -0.816 29.432 30.300 -0.088 0.000 0.866 4083 R HN 0.422 nan 8.270 nan 0.000 0.447 4084 I N 0.525 121.042 120.570 -0.088 0.000 2.614 4084 I HA -0.174 3.996 4.170 0.000 0.000 0.258 4084 I C 2.080 178.115 176.117 -0.136 0.000 1.189 4084 I CA 1.113 62.389 61.300 -0.039 0.000 1.462 4084 I CB -0.225 37.827 38.000 0.085 0.000 1.092 4084 I HN 0.136 nan 8.210 nan 0.000 0.442 4085 L N -0.655 120.402 121.223 -0.276 0.000 2.130 4085 L HA -0.003 4.337 4.340 0.000 0.000 0.200 4085 L C 2.181 178.902 176.870 -0.247 0.000 1.075 4085 L CA 0.825 55.438 54.840 -0.378 0.000 0.768 4085 L CB -0.328 41.397 42.059 -0.557 0.000 0.933 4085 L HN 0.058 nan 8.230 nan 0.000 0.451 4086 I N 0.209 120.630 120.570 -0.248 0.000 2.953 4086 I HA -0.251 3.919 4.170 0.000 0.000 0.271 4086 I C 2.167 178.220 176.117 -0.107 0.000 1.286 4086 I CA 0.878 62.070 61.300 -0.181 0.000 1.449 4086 I CB -0.172 37.704 38.000 -0.207 0.000 1.086 4086 I HN 0.380 nan 8.210 nan 0.000 0.483 4087 E N 1.483 121.628 120.200 -0.091 0.000 2.121 4087 E HA -0.043 4.307 4.350 0.000 0.000 0.194 4087 E C 1.986 178.580 176.600 -0.010 0.000 0.940 4087 E CA 0.390 56.766 56.400 -0.042 0.000 0.884 4087 E CB 0.037 29.719 29.700 -0.029 0.000 0.874 4087 E HN 0.095 nan 8.360 nan 0.000 0.471 4088 K N 0.452 120.851 120.400 -0.002 0.000 2.228 4088 K HA -0.199 4.121 4.320 0.000 0.000 0.205 4088 K C 1.899 178.600 176.600 0.169 0.000 1.045 4088 K CA 1.167 57.501 56.287 0.078 0.000 0.931 4088 K CB -0.154 32.376 32.500 0.049 0.000 0.727 4088 K HN 0.237 nan 8.250 nan 0.000 0.458 4089 A N 1.148 124.016 122.820 0.081 0.000 1.871 4089 A HA -0.033 4.287 4.320 0.000 0.000 0.211 4089 A C 1.985 179.570 177.584 0.003 0.000 1.207 4089 A CA 0.468 52.554 52.037 0.083 0.000 0.620 4089 A CB -0.258 18.739 19.000 -0.005 0.000 0.860 4089 A HN 0.126 nan 8.150 nan 0.000 0.450 4090 R N -0.499 119.993 120.500 -0.014 0.000 2.226 4090 R HA -0.118 4.222 4.340 0.000 0.000 0.246 4090 R C 1.796 178.093 176.300 -0.005 0.000 1.161 4090 R CA 1.413 57.507 56.100 -0.011 0.000 0.997 4090 R CB -0.363 29.928 30.300 -0.014 0.000 0.870 4090 R HN 0.408 nan 8.270 nan 0.000 0.465 4091 V N -0.256 119.655 119.914 -0.006 0.000 2.341 4091 V HA -0.126 3.994 4.120 0.000 0.000 0.240 4091 V C 1.964 178.032 176.094 -0.042 0.000 1.035 4091 V CA 1.559 63.854 62.300 -0.009 0.000 1.033 4091 V CB -0.194 31.633 31.823 0.007 0.000 0.678 4091 V HN 0.197 nan 8.190 nan 0.000 0.464 4092 E N 0.933 121.063 120.200 -0.117 0.000 2.331 4092 E HA -0.178 4.172 4.350 0.000 0.000 0.199 4092 E C 1.924 178.462 176.600 -0.103 0.000 1.008 4092 E CA 1.374 57.624 56.400 -0.250 0.000 0.843 4092 E CB -0.299 28.899 29.700 -0.836 0.000 0.761 4092 E HN 0.544 nan 8.360 nan 0.000 0.507 4093 A N 0.024 122.813 122.820 -0.051 0.000 1.930 4093 A HA -0.166 4.154 4.320 0.000 0.000 0.217 4093 A C 2.067 179.693 177.584 0.070 0.000 1.175 4093 A CA 1.338 53.389 52.037 0.023 0.000 0.627 4093 A CB -0.288 18.726 19.000 0.023 0.000 0.815 4093 A HN 0.210 nan 8.150 nan 0.000 0.443 4094 Q N -0.732 119.091 119.800 0.038 0.000 2.089 4094 Q HA -0.047 4.293 4.340 0.000 0.000 0.195 4094 Q C 2.306 178.325 176.000 0.033 0.000 0.963 4094 Q CA 1.463 57.287 55.803 0.036 0.000 0.834 4094 Q CB -0.825 27.924 28.738 0.018 0.000 0.906 4094 Q HN 0.594 nan 8.270 nan 0.000 0.452 4095 S N 0.264 115.975 115.700 0.019 0.000 2.584 4095 S HA -0.156 4.314 4.470 0.000 0.000 0.240 4095 S C 1.589 176.211 174.600 0.037 0.000 0.975 4095 S CA 0.745 58.951 58.200 0.010 0.000 0.949 4095 S CB -0.140 63.054 63.200 -0.010 0.000 0.761 4095 S HN 0.396 nan 8.310 nan 0.000 0.536 4096 H N 0.464 119.516 119.070 -0.030 0.000 2.439 4096 H HA 0.255 4.811 4.556 0.000 0.000 0.299 4096 H C 2.181 177.486 175.328 -0.038 0.000 1.033 4096 H CA 0.352 56.380 56.048 -0.034 0.000 1.348 4096 H CB 0.034 29.798 29.762 0.002 0.000 1.449 4096 H HN 0.354 nan 8.280 nan 0.000 0.544 4097 R N 0.127 120.657 120.500 0.050 0.000 2.200 4097 R HA -0.117 4.223 4.340 0.000 0.000 0.234 4097 R C 2.037 178.301 176.300 -0.059 0.000 1.127 4097 R CA 0.991 57.086 56.100 -0.009 0.000 0.989 4097 R CB 0.079 30.394 30.300 0.025 0.000 0.869 4097 R HN 0.203 nan 8.270 nan 0.000 0.459 4098 L N -0.409 120.781 121.223 -0.055 0.000 2.298 4098 L HA -0.003 4.337 4.340 0.000 0.000 0.209 4098 L C 1.930 178.756 176.870 -0.073 0.000 1.084 4098 L CA 1.650 56.460 54.840 -0.050 0.000 0.816 4098 L CB 0.138 42.180 42.059 -0.028 0.000 0.967 4098 L HN 0.105 nan 8.230 nan 0.000 0.460 4099 T N -4.318 110.172 114.554 -0.106 0.000 3.054 4099 T HA 0.216 4.566 4.350 0.000 0.000 0.255 4099 T C 0.903 175.503 174.700 -0.167 0.000 1.035 4099 T CA 0.029 62.063 62.100 -0.111 0.000 0.941 4099 T CB 0.330 69.147 68.868 -0.086 0.000 1.026 4099 T HN 0.085 nan 8.240 nan 0.000 0.533 4100 L N 0.651 121.732 121.223 -0.236 0.000 3.689 4100 L HA 0.400 4.740 4.340 0.000 0.000 0.344 4100 L C 0.319 177.057 176.870 -0.219 0.000 1.221 4100 L CA 0.393 55.061 54.840 -0.286 0.000 1.171 4100 L CB -0.256 41.466 42.059 -0.562 0.000 1.540 4100 L HN 0.569 nan 8.230 nan 0.000 0.631 4101 E N 2.506 122.606 120.200 -0.166 0.000 2.359 4101 E HA -0.254 4.096 4.350 0.000 0.000 0.157 4101 E C -1.097 175.448 176.600 -0.091 0.000 1.718 4101 E CA 0.775 57.114 56.400 -0.102 0.000 0.620 4101 E CB -0.555 29.101 29.700 -0.073 0.000 1.057 4101 E HN 0.308 nan 8.360 nan 0.000 0.322 4102 D N 3.011 123.368 120.400 -0.072 0.000 2.115 4102 D HA 0.149 4.789 4.640 0.000 0.000 0.161 4102 D C -2.766 173.605 176.300 0.118 0.000 1.181 4102 D CA -0.777 53.218 54.000 -0.007 0.000 0.868 4102 D CB 1.135 41.922 40.800 -0.022 0.000 2.440 4102 D HN 0.055 nan 8.370 nan 0.000 0.502 4103 P HA -0.018 nan 4.420 nan 0.000 0.266 4103 P C 0.205 177.648 177.300 0.237 0.000 1.186 4103 P CA -0.403 62.773 63.100 0.127 0.000 0.767 4103 P CB 0.449 32.082 31.700 -0.112 0.000 0.820 4104 V N 0.626 120.673 119.914 0.222 0.000 2.788 4104 V HA 0.180 4.300 4.120 0.000 0.000 0.307 4104 V C 0.519 176.679 176.094 0.110 0.000 1.069 4104 V CA -0.114 62.187 62.300 0.002 0.000 1.173 4104 V CB -0.364 31.469 31.823 0.018 0.000 0.925 4104 V HN 0.714 nan 8.190 nan 0.000 0.492 4105 T N 1.614 116.187 114.554 0.032 0.000 2.897 4105 T HA 0.387 4.737 4.350 0.000 0.000 0.294 4105 T C 0.987 175.679 174.700 -0.013 0.000 1.004 4105 T CA -0.051 62.084 62.100 0.057 0.000 1.106 4105 T CB 1.436 70.330 68.868 0.043 0.000 0.949 4105 T HN 0.654 nan 8.240 nan 0.000 0.520 4106 V N 2.300 122.189 119.914 -0.042 0.000 2.469 4106 V HA -0.158 3.962 4.120 0.000 0.000 0.251 4106 V C 2.753 178.651 176.094 -0.327 0.000 1.064 4106 V CA 2.360 64.576 62.300 -0.140 0.000 1.066 4106 V CB -1.096 30.690 31.823 -0.062 0.000 0.667 4106 V HN 1.091 nan 8.190 nan 0.000 0.461 4107 E N -0.458 119.547 120.200 -0.326 0.000 2.077 4107 E HA -0.279 4.071 4.350 0.000 0.000 0.193 4107 E C 2.184 178.538 176.600 -0.410 0.000 0.989 4107 E CA 1.681 57.742 56.400 -0.565 0.000 0.800 4107 E CB -0.303 29.271 29.700 -0.210 0.000 0.746 4107 E HN 0.743 nan 8.360 nan 0.000 0.452 4108 Y N 0.797 120.908 120.300 -0.315 0.000 2.220 4108 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 4108 Y C 2.123 177.868 175.900 -0.259 0.000 1.129 4108 Y CA 1.260 59.195 58.100 -0.275 0.000 1.161 4108 Y CB -0.148 38.161 38.460 -0.252 0.000 0.997 4108 Y HN 0.089 nan 8.280 nan 0.000 0.522 4109 L N -0.236 120.799 121.223 -0.315 0.000 2.042 4109 L HA -0.254 4.086 4.340 0.000 0.000 0.210 4109 L C 2.022 178.687 176.870 -0.342 0.000 1.076 4109 L CA 2.489 57.134 54.840 -0.325 0.000 0.749 4109 L CB -0.915 41.030 42.059 -0.190 0.000 0.893 4109 L HN 0.354 nan 8.230 nan 0.000 0.432 4110 T N -0.623 113.689 114.554 -0.403 0.000 2.674 4110 T HA -0.244 4.106 4.350 0.000 0.000 0.265 4110 T C 1.892 176.272 174.700 -0.534 0.000 1.039 4110 T CA 1.725 63.569 62.100 -0.428 0.000 1.150 4110 T CB -0.200 68.338 68.868 -0.551 0.000 0.864 4110 T HN 0.342 nan 8.240 nan 0.000 0.427 4111 R N -0.394 119.659 120.500 -0.745 0.000 2.127 4111 R HA -0.148 4.193 4.340 0.000 0.000 0.238 4111 R C 2.256 178.282 176.300 -0.456 0.000 1.134 4111 R CA 1.370 56.979 56.100 -0.818 0.000 0.975 4111 R CB -0.439 29.413 30.300 -0.747 0.000 0.865 4111 R HN 0.525 nan 8.270 nan 0.000 0.447 4112 Y N 0.242 120.186 120.300 -0.593 0.000 2.220 4112 Y HA -0.125 4.425 4.550 0.000 0.000 0.291 4112 Y C 1.864 177.570 175.900 -0.323 0.000 1.129 4112 Y CA 1.516 59.326 58.100 -0.483 0.000 1.161 4112 Y CB -0.276 37.789 38.460 -0.658 0.000 0.997 4112 Y HN -0.131 nan 8.280 nan 0.000 0.522 4113 V N 0.809 120.457 119.914 -0.444 0.000 2.255 4113 V HA -0.344 3.776 4.120 0.000 0.000 0.247 4113 V C 2.737 178.595 176.094 -0.394 0.000 1.051 4113 V CA 2.088 64.114 62.300 -0.457 0.000 1.018 4113 V CB -1.690 29.955 31.823 -0.296 0.000 0.641 4113 V HN 0.558 nan 8.190 nan 0.000 0.445 4114 A N 0.542 123.199 122.820 -0.271 0.000 1.902 4114 A HA -0.113 4.207 4.320 0.000 0.000 0.217 4114 A C 2.377 179.892 177.584 -0.116 0.000 1.181 4114 A CA 1.928 53.886 52.037 -0.133 0.000 0.623 4114 A CB -1.281 17.725 19.000 0.011 0.000 0.818 4114 A HN 0.575 nan 8.150 nan 0.000 0.443 4115 G N -1.254 107.443 108.800 -0.170 0.000 2.498 4115 G HA2 -0.003 3.957 3.960 0.000 0.000 0.219 4115 G HA3 -0.003 3.957 3.960 0.000 0.000 0.219 4115 G C 1.380 176.203 174.900 -0.128 0.000 1.119 4115 G CA 1.082 46.115 45.100 -0.111 0.000 0.766 4115 G HN 0.337 nan 8.290 nan 0.000 0.552 4116 V N 0.157 119.919 119.914 -0.254 0.000 2.500 4116 V HA -0.093 4.027 4.120 0.000 0.000 0.243 4116 V C 2.835 178.942 176.094 0.022 0.000 1.039 4116 V CA 1.687 63.880 62.300 -0.179 0.000 1.053 4116 V CB 0.009 31.577 31.823 -0.425 0.000 0.695 4116 V HN 0.474 nan 8.190 nan 0.000 0.463 4117 Q N -0.559 119.204 119.800 -0.062 0.000 2.234 4117 Q HA -0.273 4.067 4.340 0.000 0.000 0.206 4117 Q C 2.134 178.257 176.000 0.206 0.000 0.980 4117 Q CA 1.351 57.244 55.803 0.150 0.000 0.869 4117 Q CB -0.293 28.470 28.738 0.043 0.000 0.912 4117 Q HN 0.544 nan 8.270 nan 0.000 0.436 4118 Q N 1.648 121.518 119.800 0.117 0.000 2.079 4118 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 4118 Q C 1.811 177.887 176.000 0.127 0.000 0.974 4118 Q CA 1.187 57.053 55.803 0.106 0.000 0.840 4118 Q CB -0.009 28.770 28.738 0.068 0.000 0.898 4118 Q HN 0.271 nan 8.270 nan 0.000 0.430 4119 R N -0.826 119.766 120.500 0.152 0.000 2.323 4119 R HA -0.074 4.266 4.340 0.000 0.000 0.198 4119 R C 0.074 176.473 176.300 0.165 0.000 0.988 4119 R CA 0.151 56.332 56.100 0.136 0.000 1.041 4119 R CB 0.174 30.547 30.300 0.121 0.000 0.926 4119 R HN 0.116 nan 8.270 nan 0.000 0.476 4120 Y N -0.069 120.258 120.300 0.046 0.000 2.933 4120 Y HA 0.105 4.655 4.550 0.000 0.000 0.380 4120 Y C 0.946 176.838 175.900 -0.013 0.000 1.056 4120 Y CA 0.090 58.191 58.100 0.003 0.000 1.704 4120 Y CB 0.525 38.974 38.460 -0.018 0.000 1.558 4120 Y HN 0.146 nan 8.280 nan 0.000 0.501 4121 T N -5.676 108.917 114.554 0.065 0.000 3.714 4121 T HA -0.066 4.284 4.350 0.000 0.000 0.244 4121 T C 1.371 176.068 174.700 -0.005 0.000 0.900 4121 T CA 0.202 62.321 62.100 0.031 0.000 1.114 4121 T CB -0.206 68.694 68.868 0.053 0.000 1.072 4121 T HN 0.231 nan 8.240 nan 0.000 0.379 4122 Q N 2.577 122.379 119.800 0.004 0.000 2.515 4122 Q HA 0.303 4.644 4.340 0.000 0.000 0.212 4122 Q C 0.227 176.214 176.000 -0.021 0.000 0.970 4122 Q CA 0.511 56.309 55.803 -0.008 0.000 0.941 4122 Q CB -0.304 28.436 28.738 0.003 0.000 0.998 4122 Q HN 0.626 nan 8.270 nan 0.000 0.518 4123 S N -2.170 113.506 115.700 -0.040 0.000 2.569 4123 S HA 0.682 5.152 4.470 0.000 0.000 0.280 4123 S C 0.775 175.328 174.600 -0.079 0.000 1.111 4123 S CA -0.487 57.682 58.200 -0.052 0.000 0.887 4123 S CB 1.552 64.725 63.200 -0.045 0.000 1.095 4123 S HN 0.392 nan 8.310 nan 0.000 0.476 4124 G N 1.009 109.769 108.800 -0.067 0.000 2.693 4124 G HA2 0.021 3.982 3.960 0.000 0.000 0.240 4124 G HA3 0.021 3.982 3.960 0.000 0.000 0.240 4124 G C 1.149 176.008 174.900 -0.069 0.000 1.102 4124 G CA 0.790 45.846 45.100 -0.073 0.000 0.694 4124 G HN 2.603 nan 8.290 nan 0.000 0.531 4125 G N -1.611 107.144 108.800 -0.074 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 -0.232 174.621 174.900 -0.077 0.000 1.099 4125 G CA 0.378 45.441 45.100 -0.061 0.000 1.218 4125 G HN 1.610 nan 8.290 nan 0.000 0.554 4126 V N 1.376 121.228 119.914 -0.105 0.000 3.074 4126 V HA 0.781 4.901 4.120 0.000 0.000 0.314 4126 V C 0.815 176.859 176.094 -0.083 0.000 1.117 4126 V CA -0.808 61.419 62.300 -0.122 0.000 1.014 4126 V CB 2.075 33.766 31.823 -0.221 0.000 1.057 4126 V HN 1.036 nan 8.190 nan 0.000 0.438 4127 R N 2.746 123.206 120.500 -0.066 0.000 2.543 4127 R HA 0.435 4.775 4.340 0.000 0.000 0.277 4127 R C -2.662 173.620 176.300 -0.031 0.000 1.074 4127 R CA -0.594 55.483 56.100 -0.038 0.000 1.076 4127 R CB 0.472 30.744 30.300 -0.047 0.000 0.993 4127 R HN 0.427 nan 8.270 nan 0.000 0.459 4128 P HA 0.215 nan 4.420 nan 0.000 0.281 4128 P C -1.049 176.205 177.300 -0.077 0.000 1.281 4128 P CA -0.567 62.539 63.100 0.011 0.000 0.811 4128 P CB 0.424 32.179 31.700 0.091 0.000 1.154 4129 F N -0.548 119.411 119.950 0.014 0.000 2.399 4129 F HA 0.395 4.922 4.527 0.000 0.000 0.342 4129 F C 1.778 177.580 175.800 0.003 0.000 1.106 4129 F CA 0.384 58.363 58.000 -0.035 0.000 1.196 4129 F CB 0.353 39.281 39.000 -0.121 0.000 1.163 4129 F HN 0.314 nan 8.300 nan 0.000 0.547 4130 G N 2.302 111.226 108.800 0.206 0.000 3.639 4130 G HA2 0.434 4.394 3.960 0.000 0.000 0.279 4130 G HA3 0.434 4.394 3.960 0.000 0.000 0.279 4130 G C -0.942 174.051 174.900 0.154 0.000 1.312 4130 G CA -0.102 45.086 45.100 0.146 0.000 1.355 4130 G HN 0.508 nan 8.290 nan 0.000 0.595 4131 V N -3.406 116.602 119.914 0.156 0.000 2.808 4131 V HA 0.785 4.905 4.120 0.000 0.000 0.308 4131 V C -0.375 175.767 176.094 0.079 0.000 1.099 4131 V CA -1.044 61.336 62.300 0.134 0.000 0.920 4131 V CB 1.637 33.521 31.823 0.102 0.000 1.014 4131 V HN 0.003 nan 8.190 nan 0.000 0.425 4132 S N 2.118 117.859 115.700 0.068 0.000 2.549 4132 S HA 0.890 5.360 4.470 0.000 0.000 0.297 4132 S C 0.077 174.705 174.600 0.046 0.000 1.115 4132 S CA -0.075 58.143 58.200 0.030 0.000 1.059 4132 S CB 1.719 64.919 63.200 -0.001 0.000 1.046 4132 S HN 1.368 nan 8.310 nan 0.000 0.506 4133 T N 0.758 115.322 114.554 0.016 0.000 2.906 4133 T HA 0.758 5.108 4.350 0.000 0.000 0.295 4133 T C -1.225 173.475 174.700 -0.000 0.000 1.061 4133 T CA -0.744 61.373 62.100 0.028 0.000 1.000 4133 T CB 0.741 69.600 68.868 -0.016 0.000 1.103 4133 T HN 0.231 nan 8.240 nan 0.000 0.486 4134 L N 2.285 123.508 121.223 0.000 0.000 2.346 4134 L HA 0.709 5.049 4.340 0.000 0.000 0.276 4134 L C -0.576 176.298 176.870 0.005 0.000 1.006 4134 L CA -0.657 54.175 54.840 -0.012 0.000 0.817 4134 L CB 1.798 43.824 42.059 -0.055 0.000 1.272 4134 L HN 0.700 nan 8.230 nan 0.000 0.421 4135 I N 2.566 123.154 120.570 0.030 0.000 2.512 4135 I HA 0.743 4.913 4.170 0.000 0.000 0.287 4135 I C -0.478 175.661 176.117 0.037 0.000 1.069 4135 I CA -0.316 60.993 61.300 0.015 0.000 1.056 4135 I CB 1.865 39.859 38.000 -0.011 0.000 1.229 4135 I HN 0.701 nan 8.210 nan 0.000 0.429 4136 A N 4.327 127.142 122.820 -0.009 0.000 2.486 4136 A HA 1.061 5.381 4.320 0.000 0.000 0.289 4136 A C -0.223 177.320 177.584 -0.068 0.000 1.176 4136 A CA -0.308 51.712 52.037 -0.028 0.000 0.757 4136 A CB 1.898 20.874 19.000 -0.039 0.000 1.337 4136 A HN 1.072 nan 8.150 nan 0.000 0.423 4137 G N -1.671 107.052 108.800 -0.129 0.000 2.347 4137 G HA2 0.447 4.407 3.960 0.000 0.000 0.477 4137 G HA3 0.447 4.407 3.960 0.000 0.000 0.477 4137 G C -1.351 173.432 174.900 -0.195 0.000 1.349 4137 G CA -0.892 44.147 45.100 -0.102 0.000 1.000 4137 G HN 0.938 nan 8.290 nan 0.000 0.605 4138 F N 1.501 121.485 119.950 0.056 0.000 2.420 4138 F HA 0.408 4.935 4.527 0.000 0.000 0.342 4138 F C 0.937 176.834 175.800 0.162 0.000 1.113 4138 F CA -0.727 57.334 58.000 0.101 0.000 1.059 4138 F CB 1.288 40.351 39.000 0.105 0.000 1.128 4138 F HN 0.354 nan 8.300 nan 0.000 0.475 4139 D N 3.931 124.501 120.400 0.283 0.000 2.341 4139 D HA -0.011 4.629 4.640 0.000 0.000 0.233 4139 D C -2.212 174.259 176.300 0.284 0.000 1.270 4139 D CA -0.254 53.902 54.000 0.260 0.000 0.883 4139 D CB 0.158 41.061 40.800 0.171 0.000 1.207 4139 D HN 0.187 nan 8.370 nan 0.000 0.471 4140 P HA 0.081 nan 4.420 nan 0.000 0.276 4140 P C 0.391 177.733 177.300 0.070 0.000 1.235 4140 P CA -0.005 63.144 63.100 0.081 0.000 0.772 4140 P CB 1.384 33.091 31.700 0.012 0.000 0.871 4141 R N -0.283 120.244 120.500 0.045 0.000 1.195 4141 R HA -0.206 4.134 4.340 0.000 0.000 0.014 4141 R C 0.541 176.878 176.300 0.061 0.000 0.961 4141 R CA 1.998 58.120 56.100 0.036 0.000 1.984 4141 R CB -2.402 27.914 30.300 0.026 0.000 0.125 4141 R HN 0.595 nan 8.270 nan 0.000 0.732 4142 D N 2.155 122.606 120.400 0.086 0.000 2.749 4142 D HA -0.107 4.533 4.640 0.000 0.000 0.222 4142 D C 0.263 176.661 176.300 0.163 0.000 1.131 4142 D CA 1.433 55.501 54.000 0.113 0.000 0.845 4142 D CB 0.333 41.208 40.800 0.124 0.000 1.196 4142 D HN 0.408 nan 8.370 nan 0.000 0.503 4143 D N 2.117 122.616 120.400 0.165 0.000 2.538 4143 D HA 0.027 4.667 4.640 0.000 0.000 0.231 4143 D C -0.161 176.358 176.300 0.364 0.000 1.229 4143 D CA -0.327 53.806 54.000 0.221 0.000 0.828 4143 D CB -0.260 40.586 40.800 0.075 0.000 1.035 4143 D HN 0.406 nan 8.370 nan 0.000 0.495 4144 E N 1.892 122.268 120.200 0.294 0.000 2.089 4144 E HA 0.249 4.599 4.350 0.000 0.000 0.284 4144 E C -2.390 174.278 176.600 0.114 0.000 1.023 4144 E CA -2.197 54.325 56.400 0.203 0.000 0.819 4144 E CB 1.304 31.079 29.700 0.125 0.000 1.076 4144 E HN 0.010 nan 8.360 nan 0.000 0.396 4145 P HA -0.061 nan 4.420 nan 0.000 0.265 4145 P C -0.959 176.213 177.300 -0.212 0.000 1.187 4145 P CA 0.560 63.402 63.100 -0.430 0.000 0.766 4145 P CB 0.483 32.036 31.700 -0.245 0.000 0.820 4146 K N 2.561 122.818 120.400 -0.238 0.000 2.427 4146 K HA 0.587 4.907 4.320 0.000 0.000 0.252 4146 K C -1.042 175.554 176.600 -0.007 0.000 0.931 4146 K CA -0.726 55.544 56.287 -0.029 0.000 0.793 4146 K CB 2.480 35.060 32.500 0.133 0.000 1.211 4146 K HN 0.407 nan 8.250 nan 0.000 0.426 4147 L N 3.114 124.328 121.223 -0.014 0.000 2.436 4147 L HA 0.509 4.849 4.340 0.000 0.000 0.268 4147 L C -1.750 175.100 176.870 -0.034 0.000 0.974 4147 L CA -0.773 54.078 54.840 0.018 0.000 0.826 4147 L CB 1.354 43.393 42.059 -0.033 0.000 1.291 4147 L HN 0.594 nan 8.230 nan 0.000 0.406 4148 Y N 2.099 122.438 120.300 0.064 0.000 2.634 4148 Y HA 0.569 5.119 4.550 0.000 0.000 0.340 4148 Y C -0.606 175.349 175.900 0.091 0.000 1.058 4148 Y CA -0.618 57.563 58.100 0.136 0.000 1.081 4148 Y CB 2.002 40.528 38.460 0.110 0.000 1.295 4148 Y HN 0.422 nan 8.280 nan 0.000 0.487 4149 Q N 1.329 121.313 119.800 0.308 0.000 2.315 4149 Q HA 0.521 4.861 4.340 0.000 0.000 0.273 4149 Q C -1.691 174.414 176.000 0.174 0.000 1.053 4149 Q CA -0.695 55.185 55.803 0.128 0.000 0.817 4149 Q CB 2.440 31.142 28.738 -0.059 0.000 1.326 4149 Q HN 0.876 nan 8.270 nan 0.000 0.423 4150 T N 0.265 114.873 114.554 0.089 0.000 2.932 4150 T HA 0.776 5.126 4.350 0.000 0.000 0.289 4150 T C -0.554 174.173 174.700 0.045 0.000 1.039 4150 T CA -0.694 61.455 62.100 0.080 0.000 1.024 4150 T CB 1.923 70.802 68.868 0.018 0.000 1.090 4150 T HN 0.672 nan 8.240 nan 0.000 0.496 4151 E N 0.172 120.405 120.200 0.054 0.000 2.390 4151 E HA 0.392 4.742 4.350 0.000 0.000 0.277 4151 E C -2.726 173.910 176.600 0.060 0.000 0.939 4151 E CA -2.391 54.038 56.400 0.049 0.000 0.769 4151 E CB 1.499 31.232 29.700 0.054 0.000 1.251 4151 E HN 0.215 nan 8.360 nan 0.000 0.450 4152 P HA -0.280 nan 4.420 nan 0.000 0.219 4152 P C 1.335 178.699 177.300 0.107 0.000 1.145 4152 P CA 1.797 64.964 63.100 0.112 0.000 0.813 4152 P CB 0.175 31.944 31.700 0.115 0.000 0.771 4153 S N -1.745 114.005 115.700 0.083 0.000 2.338 4153 S HA 0.031 4.501 4.470 0.000 0.000 0.218 4153 S C 1.566 176.213 174.600 0.077 0.000 1.032 4153 S CA 1.807 60.052 58.200 0.075 0.000 0.999 4153 S CB -0.749 62.487 63.200 0.061 0.000 0.905 4153 S HN 0.289 nan 8.310 nan 0.000 0.439 4154 G N -0.303 108.544 108.800 0.078 0.000 2.407 4154 G HA2 -0.015 3.945 3.960 0.000 0.000 0.210 4154 G HA3 -0.015 3.945 3.960 0.000 0.000 0.210 4154 G C -0.379 174.593 174.900 0.120 0.000 1.015 4154 G CA -0.237 44.914 45.100 0.084 0.000 0.807 4154 G HN 0.397 nan 8.290 nan 0.000 0.539 4155 I N 2.161 122.796 120.570 0.109 0.000 2.342 4155 I HA 0.541 4.711 4.170 0.000 0.000 0.291 4155 I C 0.215 176.444 176.117 0.186 0.000 1.010 4155 I CA -1.342 60.020 61.300 0.102 0.000 1.308 4155 I CB 0.597 38.637 38.000 0.067 0.000 1.400 4155 I HN 0.268 nan 8.210 nan 0.000 0.488 4156 Y N 4.269 124.622 120.300 0.087 0.000 2.393 4156 Y HA 0.879 5.429 4.550 0.000 0.000 0.341 4156 Y C -0.447 175.570 175.900 0.196 0.000 0.988 4156 Y CA -1.296 56.892 58.100 0.146 0.000 1.078 4156 Y CB 1.302 39.834 38.460 0.119 0.000 1.203 4156 Y HN 0.531 nan 8.280 nan 0.000 0.453 4157 S N 1.247 117.147 115.700 0.332 0.000 2.549 4157 S HA 0.714 5.184 4.470 0.000 0.000 0.280 4157 S C -0.922 173.774 174.600 0.160 0.000 1.109 4157 S CA -0.870 57.434 58.200 0.173 0.000 0.905 4157 S CB 1.337 64.674 63.200 0.228 0.000 1.081 4157 S HN 1.049 nan 8.310 nan 0.000 0.477 4158 S N 0.720 116.286 115.700 -0.223 0.000 2.508 4158 S HA 0.749 5.219 4.470 0.000 0.000 0.284 4158 S C -1.415 172.975 174.600 -0.350 0.000 1.192 4158 S CA -0.658 57.237 58.200 -0.508 0.000 1.070 4158 S CB -0.058 62.712 63.200 -0.717 0.000 1.004 4158 S HN 0.757 nan 8.310 nan 0.000 0.493 4159 W N 0.825 121.945 121.300 -0.301 0.000 2.915 4159 W HA 0.520 5.180 4.660 0.000 0.000 0.337 4159 W C 1.102 177.485 176.519 -0.227 0.000 1.102 4159 W CA -0.831 56.386 57.345 -0.213 0.000 1.224 4159 W CB 1.811 31.168 29.460 -0.171 0.000 1.416 4159 W HN 0.653 nan 8.180 nan 0.000 0.503 4160 S N 1.334 117.015 115.700 -0.032 0.000 2.447 4160 S HA 0.307 4.777 4.470 0.000 0.000 0.233 4160 S C 0.376 174.747 174.600 -0.381 0.000 1.006 4160 S CA 1.300 59.398 58.200 -0.169 0.000 0.957 4160 S CB -0.074 63.039 63.200 -0.146 0.000 0.773 4160 S HN 0.534 nan 8.310 nan 0.000 0.507 4161 A N -0.039 122.669 122.820 -0.186 0.000 2.549 4161 A HA 0.679 4.999 4.320 0.000 0.000 0.291 4161 A C -1.378 176.172 177.584 -0.056 0.000 1.034 4161 A CA -0.722 51.200 52.037 -0.192 0.000 0.655 4161 A CB 0.983 19.736 19.000 -0.411 0.000 1.299 4161 A HN 0.117 nan 8.150 nan 0.000 0.427 4162 Q N -0.452 119.227 119.800 -0.202 0.000 2.829 4162 Q HA 0.735 5.075 4.340 0.000 0.000 0.296 4162 Q C -1.223 174.573 176.000 -0.340 0.000 0.893 4162 Q CA 0.376 55.921 55.803 -0.429 0.000 0.772 4162 Q CB 1.627 29.747 28.738 -1.030 0.000 1.489 4162 Q HN 1.733 nan 8.270 nan 0.000 0.420 4163 T N 1.283 115.617 114.554 -0.367 0.000 2.923 4163 T HA 0.796 5.146 4.350 0.000 0.000 0.311 4163 T C -1.909 172.631 174.700 -0.266 0.000 1.183 4163 T CA -0.356 61.588 62.100 -0.259 0.000 1.020 4163 T CB 1.142 69.904 68.868 -0.176 0.000 1.165 4163 T HN 0.600 nan 8.240 nan 0.000 0.482 4164 I N 2.503 122.950 120.570 -0.205 0.000 2.865 4164 I HA 0.879 5.049 4.170 0.000 0.000 0.302 4164 I C 0.238 176.281 176.117 -0.123 0.000 1.140 4164 I CA 0.767 61.971 61.300 -0.160 0.000 1.021 4164 I CB 1.750 39.659 38.000 -0.152 0.000 1.233 4164 I HN 1.084 nan 8.210 nan 0.000 0.427 4165 G N 5.701 114.445 108.800 -0.094 0.000 2.240 4165 G HA2 0.101 4.061 3.960 0.000 0.000 0.199 4165 G HA3 0.101 4.061 3.960 0.000 0.000 0.199 4165 G C -1.292 173.567 174.900 -0.069 0.000 1.342 4165 G CA -0.415 44.633 45.100 -0.086 0.000 1.145 4165 G HN 0.858 nan 8.290 nan 0.000 0.477 4166 R N 0.391 120.848 120.500 -0.071 0.000 2.265 4166 R HA 0.637 4.977 4.340 0.000 0.000 0.319 4166 R C 0.289 176.558 176.300 -0.053 0.000 1.006 4166 R CA 0.317 56.385 56.100 -0.054 0.000 0.880 4166 R CB 0.051 30.321 30.300 -0.050 0.000 1.077 4166 R HN 0.818 nan 8.270 nan 0.000 0.454 4167 N N 1.137 119.813 118.700 -0.040 0.000 2.735 4167 N HA -0.280 4.460 4.740 0.000 0.000 0.248 4167 N C 0.447 175.930 175.510 -0.044 0.000 1.083 4167 N CA 0.966 53.995 53.050 -0.035 0.000 0.703 4167 N CB -0.719 37.748 38.487 -0.033 0.000 1.005 4167 N HN 0.881 nan 8.380 nan 0.000 0.550 4168 S N -0.532 115.136 115.700 -0.053 0.000 2.428 4168 S HA -0.119 4.351 4.470 0.000 0.000 0.230 4168 S C 1.591 176.161 174.600 -0.051 0.000 1.014 4168 S CA 0.922 59.081 58.200 -0.069 0.000 0.957 4168 S CB 0.120 63.268 63.200 -0.086 0.000 0.784 4168 S HN 0.452 nan 8.310 nan 0.000 0.499 4169 K N 0.830 121.212 120.400 -0.030 0.000 2.148 4169 K HA -0.032 4.288 4.320 0.000 0.000 0.204 4169 K C 1.891 178.497 176.600 0.011 0.000 1.050 4169 K CA 1.524 57.806 56.287 -0.009 0.000 0.942 4169 K CB -0.421 32.078 32.500 -0.003 0.000 0.724 4169 K HN 0.428 nan 8.250 nan 0.000 0.446 4170 T N 0.373 114.933 114.554 0.010 0.000 2.833 4170 T HA -0.094 4.256 4.350 0.000 0.000 0.269 4170 T C 1.715 176.455 174.700 0.067 0.000 1.054 4170 T CA 1.349 63.471 62.100 0.036 0.000 1.135 4170 T CB 0.023 68.903 68.868 0.021 0.000 0.869 4170 T HN 0.006 nan 8.240 nan 0.000 0.466 4171 V N 0.829 120.756 119.914 0.022 0.000 2.379 4171 V HA 0.038 4.158 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 1.089 63.397 62.300 0.014 0.000 1.035 4171 V CB -0.571 31.206 31.823 -0.076 0.000 0.673 4171 V HN 0.250 nan 8.190 nan 0.000 0.457 4172 R N 0.365 120.878 120.500 0.022 0.000 2.127 4172 R HA -0.245 4.095 4.340 0.000 0.000 0.238 4172 R C 2.326 178.680 176.300 0.090 0.000 1.134 4172 R CA 1.940 58.057 56.100 0.030 0.000 0.975 4172 R CB -0.088 30.203 30.300 -0.014 0.000 0.865 4172 R HN 0.643 nan 8.270 nan 0.000 0.447 4173 E N -0.087 120.170 120.200 0.095 0.000 2.046 4173 E HA -0.193 4.157 4.350 0.000 0.000 0.190 4173 E C 1.606 178.281 176.600 0.125 0.000 0.982 4173 E CA 1.385 57.841 56.400 0.093 0.000 0.800 4173 E CB -0.507 29.237 29.700 0.072 0.000 0.756 4173 E HN 0.370 nan 8.360 nan 0.000 0.449 4174 F N 0.748 120.706 119.950 0.013 0.000 2.065 4174 F HA -0.211 4.316 4.527 0.000 0.000 0.298 4174 F C 1.917 177.738 175.800 0.035 0.000 1.112 4174 F CA 1.844 59.856 58.000 0.020 0.000 1.212 4174 F CB -0.221 38.786 39.000 0.011 0.000 0.975 4174 F HN 0.066 nan 8.300 nan 0.000 0.476 4175 L N 0.249 121.758 121.223 0.476 0.000 2.012 4175 L HA -0.248 4.092 4.340 0.000 0.000 0.210 4175 L C 2.454 179.442 176.870 0.196 0.000 1.073 4175 L CA 1.846 56.901 54.840 0.358 0.000 0.748 4175 L CB -0.853 41.331 42.059 0.208 0.000 0.891 4175 L HN 0.202 nan 8.230 nan 0.000 0.431 4176 E N 0.131 120.415 120.200 0.141 0.000 2.097 4176 E HA -0.249 4.101 4.350 0.000 0.000 0.196 4176 E C 1.582 178.226 176.600 0.073 0.000 1.000 4176 E CA 1.318 57.785 56.400 0.111 0.000 0.804 4176 E CB 0.072 29.826 29.700 0.090 0.000 0.740 4176 E HN 0.378 nan 8.360 nan 0.000 0.454 4177 K N -0.031 120.374 120.400 0.009 0.000 2.437 4177 K HA 0.093 4.413 4.320 0.000 0.000 0.198 4177 K C 0.673 177.214 176.600 -0.097 0.000 1.024 4177 K CA -0.020 56.235 56.287 -0.053 0.000 1.148 4177 K CB 0.414 32.856 32.500 -0.097 0.000 0.860 4177 K HN 0.030 nan 8.250 nan 0.000 0.515 4178 N N -0.618 118.065 118.700 -0.027 0.000 2.166 4178 N HA -0.001 4.739 4.740 0.000 0.000 0.222 4178 N C -1.003 174.581 175.510 0.123 0.000 1.282 4178 N CA -0.001 53.043 53.050 -0.010 0.000 0.890 4178 N CB 0.820 39.265 38.487 -0.069 0.000 1.114 4178 N HN 0.082 nan 8.380 nan 0.000 0.494 4179 Y N 2.269 122.594 120.300 0.041 0.000 2.387 4179 Y HA 0.327 4.877 4.550 0.000 0.000 0.336 4179 Y C -1.092 174.826 175.900 0.030 0.000 1.067 4179 Y CA -0.766 57.365 58.100 0.051 0.000 1.114 4179 Y CB 0.898 39.402 38.460 0.074 0.000 1.208 4179 Y HN 0.007 nan 8.280 nan 0.000 0.458 4180 D N 3.450 123.718 120.400 -0.219 0.000 2.819 4180 D HA 0.299 4.939 4.640 0.000 0.000 0.232 4180 D C -0.021 176.159 176.300 -0.201 0.000 1.160 4180 D CA -0.882 53.063 54.000 -0.093 0.000 0.858 4180 D CB 1.581 42.344 40.800 -0.062 0.000 1.610 4180 D HN 0.594 nan 8.370 nan 0.000 0.481 4181 R N 0.812 121.310 120.500 -0.003 0.000 2.096 4181 R HA -0.100 4.240 4.340 0.000 0.000 0.235 4181 R C 1.973 178.251 176.300 -0.037 0.000 1.127 4181 R CA 1.484 57.597 56.100 0.022 0.000 0.968 4181 R CB -0.177 30.167 30.300 0.073 0.000 0.861 4181 R HN 0.590 nan 8.270 nan 0.000 0.440 4182 K N 0.564 120.941 120.400 -0.039 0.000 2.034 4182 K HA -0.144 4.176 4.320 0.000 0.000 0.214 4182 K C 0.411 176.978 176.600 -0.055 0.000 1.051 4182 K CA 1.303 57.568 56.287 -0.037 0.000 0.931 4182 K CB -0.077 32.404 32.500 -0.031 0.000 0.715 4182 K HN 0.020 nan 8.250 nan 0.000 0.446 4183 E N 1.643 121.785 120.200 -0.096 0.000 2.331 4183 E HA 0.344 4.694 4.350 0.000 0.000 0.243 4183 E C -2.628 173.857 176.600 -0.192 0.000 0.925 4183 E CA -2.306 54.031 56.400 -0.105 0.000 0.760 4183 E CB 1.995 31.648 29.700 -0.078 0.000 1.254 4183 E HN 0.139 nan 8.360 nan 0.000 0.419 4184 P HA 0.289 nan 4.420 nan 0.000 0.284 4184 P C -2.560 174.678 177.300 -0.104 0.000 1.253 4184 P CA -1.925 61.036 63.100 -0.231 0.000 0.800 4184 P CB 0.179 31.840 31.700 -0.066 0.000 0.961 4185 P HA -0.093 nan 4.420 nan 0.000 0.235 4185 P C 0.605 177.930 177.300 0.042 0.000 1.080 4185 P CA 0.821 63.926 63.100 0.007 0.000 1.096 4185 P CB -0.436 31.304 31.700 0.066 0.000 1.085 4186 A N 3.200 126.037 122.820 0.028 0.000 1.873 4186 A HA -0.059 4.261 4.320 0.000 0.000 0.215 4186 A C 1.084 178.701 177.584 0.056 0.000 1.186 4186 A CA 1.228 53.291 52.037 0.043 0.000 0.616 4186 A CB -1.032 17.985 19.000 0.028 0.000 0.823 4186 A HN 0.366 nan 8.150 nan 0.000 0.442 4187 T N 0.780 115.364 114.554 0.050 0.000 2.928 4187 T HA 0.258 4.608 4.350 0.000 0.000 0.305 4187 T C 1.621 176.366 174.700 0.075 0.000 1.035 4187 T CA 0.279 62.413 62.100 0.056 0.000 1.145 4187 T CB 1.240 70.138 68.868 0.049 0.000 0.963 4187 T HN 0.171 nan 8.240 nan 0.000 0.545 4188 V N 3.268 123.228 119.914 0.076 0.000 2.219 4188 V HA -0.241 3.879 4.120 0.000 0.000 0.248 4188 V C 2.463 178.621 176.094 0.107 0.000 1.053 4188 V CA 2.155 64.509 62.300 0.089 0.000 1.009 4188 V CB -0.845 31.024 31.823 0.077 0.000 0.636 4188 V HN 0.991 nan 8.190 nan 0.000 0.445 4189 E N 0.906 121.174 120.200 0.112 0.000 2.065 4189 E HA -0.338 4.012 4.350 0.000 0.000 0.201 4189 E C 2.257 178.969 176.600 0.186 0.000 1.016 4189 E CA 2.159 58.658 56.400 0.165 0.000 0.818 4189 E CB -0.194 29.574 29.700 0.113 0.000 0.749 4189 E HN 0.900 nan 8.360 nan 0.000 0.453 4190 E N -0.179 120.094 120.200 0.122 0.000 2.274 4190 E HA -0.151 4.199 4.350 0.000 0.000 0.194 4190 E C 2.194 178.869 176.600 0.126 0.000 0.996 4190 E CA 0.964 57.433 56.400 0.114 0.000 0.840 4190 E CB -0.503 29.240 29.700 0.070 0.000 0.772 4190 E HN 0.266 nan 8.360 nan 0.000 0.491 4191 C N 0.309 119.680 119.300 0.119 0.000 2.435 4191 C HA -0.007 4.453 4.460 0.000 0.000 0.279 4191 C C 2.475 177.530 174.990 0.108 0.000 1.321 4191 C CA 0.644 59.732 59.018 0.117 0.000 1.752 4191 C CB -0.726 27.082 27.740 0.113 0.000 1.959 4191 C HN 0.451 nan 8.230 nan 0.000 0.500 4192 V N 0.799 120.779 119.914 0.109 0.000 2.407 4192 V HA -0.146 3.974 4.120 0.000 0.000 0.245 4192 V C 2.513 178.682 176.094 0.124 0.000 1.041 4192 V CA 2.023 64.355 62.300 0.053 0.000 1.040 4192 V CB -0.801 30.979 31.823 -0.071 0.000 0.671 4192 V HN 0.566 nan 8.190 nan 0.000 0.455 4193 K N -0.099 120.461 120.400 0.266 0.000 2.127 4193 K HA -0.299 4.021 4.320 0.000 0.000 0.212 4193 K C 2.059 178.758 176.600 0.165 0.000 1.050 4193 K CA 2.242 58.688 56.287 0.266 0.000 0.929 4193 K CB -0.251 32.355 32.500 0.177 0.000 0.715 4193 K HN 0.369 nan 8.250 nan 0.000 0.457 4194 L N 0.517 121.822 121.223 0.136 0.000 2.127 4194 L HA -0.039 4.301 4.340 0.000 0.000 0.203 4194 L C 1.858 178.768 176.870 0.068 0.000 1.080 4194 L CA 2.003 56.922 54.840 0.132 0.000 0.768 4194 L CB -0.817 41.342 42.059 0.166 0.000 0.924 4194 L HN 0.181 nan 8.230 nan 0.000 0.444 4195 T N -0.994 113.583 114.554 0.038 0.000 2.881 4195 T HA -0.118 4.232 4.350 0.000 0.000 0.270 4195 T C 1.958 176.614 174.700 -0.073 0.000 1.068 4195 T CA 1.420 63.505 62.100 -0.026 0.000 1.131 4195 T CB -0.636 68.214 68.868 -0.030 0.000 0.871 4195 T HN 0.228 nan 8.240 nan 0.000 0.479 4196 V N 1.791 121.680 119.914 -0.042 0.000 2.229 4196 V HA -0.183 3.937 4.120 0.000 0.000 0.243 4196 V C 2.605 178.647 176.094 -0.087 0.000 1.042 4196 V CA 1.560 63.831 62.300 -0.050 0.000 1.000 4196 V CB -0.741 31.092 31.823 0.016 0.000 0.637 4196 V HN 0.317 nan 8.190 nan 0.000 0.446 4197 R N 1.466 121.932 120.500 -0.057 0.000 2.165 4197 R HA -0.223 4.117 4.340 0.000 0.000 0.254 4197 R C 2.432 178.506 176.300 -0.376 0.000 1.153 4197 R CA 2.051 58.088 56.100 -0.106 0.000 0.971 4197 R CB -0.772 29.551 30.300 0.037 0.000 0.878 4197 R HN 0.732 nan 8.270 nan 0.000 0.449 4198 S N -0.239 115.153 115.700 -0.514 0.000 2.522 4198 S HA 0.025 4.495 4.470 0.000 0.000 0.227 4198 S C 1.736 176.079 174.600 -0.429 0.000 0.986 4198 S CA 0.589 58.309 58.200 -0.799 0.000 0.929 4198 S CB 0.066 62.910 63.200 -0.593 0.000 0.769 4198 S HN 0.247 nan 8.310 nan 0.000 0.529 4199 L N -0.041 121.022 121.223 -0.266 0.000 2.470 4199 L HA 0.363 4.703 4.340 0.000 0.000 0.219 4199 L C 2.014 178.801 176.870 -0.138 0.000 1.071 4199 L CA 0.137 54.871 54.840 -0.177 0.000 0.850 4199 L CB -0.199 41.778 42.059 -0.135 0.000 1.040 4199 L HN 0.253 nan 8.230 nan 0.000 0.475 4200 L N 0.081 121.225 121.223 -0.131 0.000 2.261 4200 L HA -0.197 4.143 4.340 0.000 0.000 0.216 4200 L C 2.447 179.274 176.870 -0.071 0.000 1.114 4200 L CA 0.887 55.678 54.840 -0.081 0.000 0.777 4200 L CB -0.343 41.683 42.059 -0.055 0.000 0.910 4200 L HN 0.320 nan 8.230 nan 0.000 0.440 4201 E N -0.445 119.692 120.200 -0.104 0.000 2.106 4201 E HA -0.122 4.228 4.350 0.000 0.000 0.192 4201 E C 2.076 178.649 176.600 -0.045 0.000 0.984 4201 E CA 1.140 57.505 56.400 -0.059 0.000 0.806 4201 E CB 0.023 29.681 29.700 -0.071 0.000 0.750 4201 E HN 0.363 nan 8.360 nan 0.000 0.458 4202 V N 0.995 120.869 119.914 -0.066 0.000 3.645 4202 V HA -0.025 4.095 4.120 0.000 0.000 0.275 4202 V C 1.615 177.678 176.094 -0.051 0.000 1.356 4202 V CA 0.369 62.637 62.300 -0.054 0.000 1.051 4202 V CB 0.339 32.124 31.823 -0.064 0.000 0.828 4202 V HN 0.004 nan 8.190 nan 0.000 0.441 4203 V N -0.345 119.536 119.914 -0.056 0.000 3.691 4203 V HA -0.045 4.075 4.120 0.000 0.000 0.225 4203 V C 0.834 176.906 176.094 -0.037 0.000 0.773 4203 V CA 1.142 63.412 62.300 -0.050 0.000 1.024 4203 V CB -0.303 31.491 31.823 -0.049 0.000 1.029 4203 V HN 0.467 nan 8.190 nan 0.000 0.382 4204 Q N -2.229 117.552 119.800 -0.031 0.000 1.748 4204 Q HA 0.199 4.539 4.340 0.000 0.000 0.172 4204 Q C 0.271 176.260 176.000 -0.019 0.000 0.810 4204 Q CA 0.694 56.483 55.803 -0.023 0.000 0.831 4204 Q CB 0.823 29.547 28.738 -0.024 0.000 1.249 4204 Q HN 1.033 nan 8.270 nan 0.000 0.375 4205 T N -2.823 111.720 114.554 -0.019 0.000 3.694 4205 T HA 0.334 4.684 4.350 0.000 0.000 0.309 4205 T C 0.297 174.990 174.700 -0.013 0.000 0.869 4205 T CA 1.191 63.283 62.100 -0.014 0.000 1.060 4205 T CB 0.266 69.125 68.868 -0.014 0.000 1.119 4205 T HN 0.546 nan 8.240 nan 0.000 0.576 4206 G N 0.810 109.599 108.800 -0.018 0.000 2.250 4206 G HA2 0.348 4.308 3.960 0.000 0.000 0.196 4206 G HA3 0.348 4.308 3.960 0.000 0.000 0.196 4206 G C 0.975 175.863 174.900 -0.019 0.000 1.308 4206 G CA 0.619 45.710 45.100 -0.016 0.000 1.207 4206 G HN 1.061 nan 8.290 nan 0.000 0.505 4207 A N 0.152 122.966 122.820 -0.010 0.000 1.958 4207 A HA -0.062 4.258 4.320 0.000 0.000 0.221 4207 A C 2.022 179.596 177.584 -0.017 0.000 1.178 4207 A CA 2.589 54.619 52.037 -0.011 0.000 0.642 4207 A CB -0.636 18.366 19.000 0.003 0.000 0.816 4207 A HN 0.691 nan 8.150 nan 0.000 0.453 4208 K N -0.634 119.758 120.400 -0.014 0.000 2.574 4208 K HA -0.028 4.292 4.320 0.000 0.000 0.193 4208 K C 1.243 177.829 176.600 -0.022 0.000 1.035 4208 K CA 0.746 57.024 56.287 -0.015 0.000 0.982 4208 K CB -0.071 32.423 32.500 -0.011 0.000 0.795 4208 K HN 0.395 nan 8.250 nan 0.000 0.491 4209 N N 0.127 118.809 118.700 -0.029 0.000 2.511 4209 N HA 0.201 4.941 4.740 0.000 0.000 0.190 4209 N C -0.136 175.346 175.510 -0.048 0.000 1.037 4209 N CA 0.581 53.609 53.050 -0.037 0.000 0.895 4209 N CB 0.776 39.240 38.487 -0.038 0.000 1.149 4209 N HN -0.043 nan 8.380 nan 0.000 0.437 4210 I N 0.949 121.487 120.570 -0.053 0.000 2.582 4210 I HA 0.263 4.433 4.170 0.000 0.000 0.292 4210 I C -0.566 175.513 176.117 -0.063 0.000 1.066 4210 I CA -0.702 60.559 61.300 -0.065 0.000 1.053 4210 I CB 2.416 40.368 38.000 -0.080 0.000 1.241 4210 I HN -0.068 nan 8.210 nan 0.000 0.421 4211 E N 5.457 125.619 120.200 -0.064 0.000 2.390 4211 E HA 0.707 5.057 4.350 0.000 0.000 0.249 4211 E C -0.824 175.734 176.600 -0.070 0.000 0.981 4211 E CA -0.765 55.598 56.400 -0.063 0.000 0.860 4211 E CB 3.078 32.749 29.700 -0.048 0.000 1.278 4211 E HN 0.588 nan 8.360 nan 0.000 0.416 4212 I N -2.997 117.531 120.570 -0.071 0.000 3.006 4212 I HA 0.577 4.747 4.170 0.000 0.000 0.306 4212 I C -0.875 175.210 176.117 -0.053 0.000 1.250 4212 I CA -0.585 60.672 61.300 -0.070 0.000 0.996 4212 I CB 2.542 40.484 38.000 -0.097 0.000 1.261 4212 I HN 0.210 nan 8.210 nan 0.000 0.442 4213 T N 2.787 117.319 114.554 -0.037 0.000 2.924 4213 T HA 0.752 5.102 4.350 0.000 0.000 0.291 4213 T C -0.942 173.754 174.700 -0.006 0.000 1.045 4213 T CA -0.696 61.394 62.100 -0.016 0.000 1.015 4213 T CB 2.269 71.136 68.868 -0.001 0.000 1.103 4213 T HN 0.499 nan 8.240 nan 0.000 0.496 4214 V N 1.897 121.820 119.914 0.015 0.000 2.567 4214 V HA 0.541 4.661 4.120 0.000 0.000 0.298 4214 V C -0.782 175.360 176.094 0.080 0.000 1.047 4214 V CA -0.803 61.522 62.300 0.041 0.000 0.880 4214 V CB 1.823 33.664 31.823 0.030 0.000 1.009 4214 V HN 0.732 nan 8.190 nan 0.000 0.429 4215 V N 6.309 126.301 119.914 0.131 0.000 2.417 4215 V HA 0.700 4.820 4.120 0.000 0.000 0.291 4215 V C -0.394 175.931 176.094 0.385 0.000 1.024 4215 V CA -0.249 62.178 62.300 0.212 0.000 0.861 4215 V CB 1.557 33.512 31.823 0.221 0.000 0.985 4215 V HN 0.896 nan 8.190 nan 0.000 0.436 4216 K N 5.950 126.475 120.400 0.207 0.000 2.281 4216 K HA 0.619 4.939 4.320 0.000 0.000 0.242 4216 K C -2.799 173.490 176.600 -0.518 0.000 0.971 4216 K CA -2.129 54.142 56.287 -0.026 0.000 0.834 4216 K CB 1.683 34.166 32.500 -0.028 0.000 1.181 4216 K HN 0.397 nan 8.250 nan 0.000 0.435 4217 P HA -0.129 nan 4.420 nan 0.000 0.264 4217 P C -1.159 175.898 177.300 -0.405 0.000 1.173 4217 P CA 0.823 63.256 63.100 -1.111 0.000 0.761 4217 P CB 0.112 31.401 31.700 -0.686 0.000 0.794 4218 D N 1.478 121.748 120.400 -0.216 0.000 2.848 4218 D HA -0.135 4.505 4.640 0.000 0.000 0.245 4218 D C -0.390 175.894 176.300 -0.026 0.000 1.122 4218 D CA 1.439 55.395 54.000 -0.075 0.000 0.769 4218 D CB -2.232 38.518 40.800 -0.083 0.000 1.025 4218 D HN 0.380 nan 8.370 nan 0.000 0.423 4219 S N -0.767 114.968 115.700 0.059 0.000 3.614 4219 S HA -0.254 4.216 4.470 0.000 0.000 0.360 4219 S C 0.109 174.738 174.600 0.049 0.000 1.023 4219 S CA 0.839 59.093 58.200 0.090 0.000 1.114 4219 S CB -0.520 62.704 63.200 0.041 0.000 0.907 4219 S HN 0.629 nan 8.310 nan 0.000 0.470 4220 D N 1.214 121.635 120.400 0.035 0.000 2.590 4220 D HA 0.402 5.042 4.640 0.000 0.000 0.280 4220 D C -0.194 176.136 176.300 0.049 0.000 1.197 4220 D CA -0.430 53.583 54.000 0.020 0.000 0.967 4220 D CB -0.136 40.653 40.800 -0.019 0.000 0.987 4220 D HN 0.507 nan 8.370 nan 0.000 0.508 4221 I N 2.243 122.849 120.570 0.061 0.000 2.297 4221 I HA 0.172 4.342 4.170 0.000 0.000 0.291 4221 I C 0.107 176.250 176.117 0.043 0.000 1.033 4221 I CA -0.999 60.340 61.300 0.065 0.000 1.253 4221 I CB 1.483 39.526 38.000 0.070 0.000 1.396 4221 I HN 0.060 nan 8.210 nan 0.000 0.476 4222 V N 3.812 123.749 119.914 0.038 0.000 2.289 4222 V HA 0.688 4.808 4.120 0.000 0.000 0.272 4222 V C 0.462 176.566 176.094 0.016 0.000 1.026 4222 V CA -0.783 61.532 62.300 0.025 0.000 0.807 4222 V CB 0.856 32.693 31.823 0.023 0.000 1.044 4222 V HN 0.721 nan 8.190 nan 0.000 0.443 4223 A N 5.742 128.569 122.820 0.011 0.000 2.462 4223 A HA 0.644 4.964 4.320 0.000 0.000 0.243 4223 A C 0.119 177.697 177.584 -0.011 0.000 1.076 4223 A CA -0.249 51.787 52.037 -0.001 0.000 0.773 4223 A CB 0.267 19.267 19.000 0.001 0.000 1.010 4223 A HN 0.922 nan 8.150 nan 0.000 0.493 4224 L N 2.337 123.542 121.223 -0.030 0.000 2.375 4224 L HA 0.339 4.679 4.340 0.000 0.000 0.271 4224 L C 1.141 177.991 176.870 -0.034 0.000 1.107 4224 L CA -0.371 54.443 54.840 -0.043 0.000 0.806 4224 L CB 1.456 43.461 42.059 -0.091 0.000 1.146 4224 L HN 0.997 nan 8.230 nan 0.000 0.447 4225 S N 0.705 116.392 115.700 -0.023 0.000 2.666 4225 S HA 0.263 4.733 4.470 0.000 0.000 0.279 4225 S C 1.011 175.602 174.600 -0.015 0.000 1.149 4225 S CA -0.497 57.695 58.200 -0.013 0.000 1.020 4225 S CB 1.370 64.569 63.200 -0.001 0.000 1.127 4225 S HN 0.544 nan 8.310 nan 0.000 0.537 4226 S N 0.589 116.285 115.700 -0.006 0.000 2.371 4226 S HA -0.026 4.444 4.470 0.000 0.000 0.224 4226 S C 1.671 176.276 174.600 0.010 0.000 1.029 4226 S CA 1.271 59.470 58.200 -0.003 0.000 0.978 4226 S CB -0.610 62.590 63.200 -0.000 0.000 0.833 4226 S HN 0.733 nan 8.310 nan 0.000 0.466 4227 E N 1.268 121.478 120.200 0.016 0.000 2.274 4227 E HA -0.030 4.320 4.350 0.000 0.000 0.194 4227 E C 1.761 178.393 176.600 0.053 0.000 0.996 4227 E CA 0.679 57.097 56.400 0.030 0.000 0.840 4227 E CB -0.075 29.641 29.700 0.026 0.000 0.772 4227 E HN 0.588 nan 8.360 nan 0.000 0.491 4228 E N -0.367 119.862 120.200 0.049 0.000 2.385 4228 E HA 0.059 4.409 4.350 0.000 0.000 0.194 4228 E C 1.539 178.198 176.600 0.100 0.000 1.013 4228 E CA 0.224 56.678 56.400 0.090 0.000 0.866 4228 E CB 0.219 29.946 29.700 0.045 0.000 0.832 4228 E HN 0.260 nan 8.360 nan 0.000 0.500 4229 I N 1.058 121.644 120.570 0.025 0.000 3.059 4229 I HA -0.083 4.087 4.170 0.000 0.000 0.270 4229 I C 0.703 176.872 176.117 0.086 0.000 1.238 4229 I CA 0.625 61.922 61.300 -0.006 0.000 1.478 4229 I CB 0.085 38.058 38.000 -0.045 0.000 1.097 4229 I HN 0.028 nan 8.210 nan 0.000 0.455 4230 N N 0.222 118.977 118.700 0.092 0.000 2.203 4230 N HA 0.050 4.790 4.740 0.000 0.000 0.207 4230 N C 0.762 176.330 175.510 0.097 0.000 1.130 4230 N CA 0.069 53.170 53.050 0.085 0.000 0.861 4230 N CB 0.428 38.943 38.487 0.046 0.000 1.005 4230 N HN 0.267 nan 8.380 nan 0.000 0.507 4231 Q N -1.178 118.713 119.800 0.152 0.000 2.246 4231 Q HA 0.185 4.525 4.340 0.000 0.000 0.202 4231 Q C 0.158 176.193 176.000 0.058 0.000 0.883 4231 Q CA 0.279 56.139 55.803 0.097 0.000 0.952 4231 Q CB 0.378 29.173 28.738 0.095 0.000 1.078 4231 Q HN 0.495 nan 8.270 nan 0.000 0.493 4232 Y N -1.235 119.068 120.300 0.004 0.000 2.886 4232 Y HA -0.077 4.473 4.550 0.000 0.000 0.244 4232 Y C 2.203 178.105 175.900 0.004 0.000 1.017 4232 Y CA 0.348 58.452 58.100 0.005 0.000 1.389 4232 Y CB 0.101 38.564 38.460 0.004 0.000 1.477 4232 Y HN 0.010 nan 8.280 nan 0.000 0.466 4233 V N -1.223 118.795 119.914 0.173 0.000 2.324 4233 V HA -0.224 3.896 4.120 0.000 0.000 0.250 4233 V C 1.391 177.517 176.094 0.053 0.000 1.060 4233 V CA 2.155 64.508 62.300 0.088 0.000 1.042 4233 V CB -1.854 30.003 31.823 0.056 0.000 0.650 4233 V HN 0.533 nan 8.190 nan 0.000 0.450 4234 T N -1.793 112.789 114.554 0.047 0.000 3.341 4234 T HA 0.322 4.672 4.350 0.000 0.000 0.234 4234 T C 0.746 175.448 174.700 0.005 0.000 0.890 4234 T CA 0.444 62.558 62.100 0.023 0.000 0.952 4234 T CB 0.084 68.964 68.868 0.020 0.000 1.146 4234 T HN 0.714 nan 8.240 nan 0.000 0.591 4235 Q N -0.325 119.473 119.800 -0.004 0.000 1.842 4235 Q HA 0.298 4.638 4.340 0.000 0.000 0.180 4235 Q C 0.566 176.551 176.000 -0.025 0.000 0.751 4235 Q CA -0.028 55.752 55.803 -0.037 0.000 0.861 4235 Q CB 0.541 29.218 28.738 -0.101 0.000 1.223 4235 Q HN 0.611 nan 8.270 nan 0.000 0.401 4236 I N 0.397 120.971 120.570 0.008 0.000 2.726 4236 I HA -0.012 4.158 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 0.527 61.842 61.300 0.025 0.000 1.447 4236 I CB 0.279 38.310 38.000 0.051 0.000 1.250 4236 I HN 0.117 nan 8.210 nan 0.000 0.453 4237 E N 0.858 121.072 120.200 0.023 0.000 2.520 4237 E HA -0.158 4.192 4.350 0.000 0.000 0.201 4237 E C 1.581 178.189 176.600 0.013 0.000 1.122 4237 E CA 0.230 56.642 56.400 0.020 0.000 0.896 4237 E CB 0.141 29.852 29.700 0.020 0.000 0.891 4237 E HN 0.517 nan 8.360 nan 0.000 0.533 4238 Q N 0.291 120.096 119.800 0.008 0.000 2.063 4238 Q HA -0.090 4.250 4.340 0.000 0.000 0.194 4238 Q C 1.698 177.701 176.000 0.004 0.000 0.974 4238 Q CA 0.733 56.538 55.803 0.003 0.000 0.827 4238 Q CB 0.137 28.872 28.738 -0.005 0.000 0.902 4238 Q HN 0.276 nan 8.270 nan 0.000 0.462 4239 E N 1.191 121.393 120.200 0.004 0.000 2.209 4239 E HA -0.217 4.133 4.350 0.000 0.000 0.196 4239 E C 1.808 178.416 176.600 0.013 0.000 0.993 4239 E CA 0.824 57.228 56.400 0.006 0.000 0.819 4239 E CB -0.031 29.673 29.700 0.007 0.000 0.745 4239 E HN 0.172 nan 8.360 nan 0.000 0.477 4240 K N 1.349 121.760 120.400 0.018 0.000 1.971 4240 K HA -0.291 4.029 4.320 0.000 0.000 0.221 4240 K C 2.092 178.702 176.600 0.016 0.000 1.050 4240 K CA 1.985 58.286 56.287 0.022 0.000 0.967 4240 K CB -0.082 32.433 32.500 0.026 0.000 0.733 4240 K HN -0.002 nan 8.250 nan 0.000 0.445 4241 Q N 0.734 120.542 119.800 0.013 0.000 2.443 4241 Q HA -0.092 4.248 4.340 0.000 0.000 0.213 4241 Q C -0.317 175.687 176.000 0.008 0.000 0.982 4241 Q CA 0.881 56.690 55.803 0.011 0.000 0.894 4241 Q CB 0.055 28.798 28.738 0.009 0.000 0.947 4241 Q HN 0.366 nan 8.270 nan 0.000 0.480 4242 E N 1.352 121.556 120.200 0.007 0.000 2.059 4242 E HA 0.005 4.355 4.350 0.000 0.000 0.262 4242 E C -0.373 176.230 176.600 0.005 0.000 1.230 4242 E CA -0.007 56.395 56.400 0.005 0.000 0.951 4242 E CB 0.305 30.007 29.700 0.003 0.000 1.038 4242 E HN 0.094 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