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 1y60_1_E DATA FIRST_RESID 4002 DATA SEQUENCE AKITKVQVGE ALVGDGNEVA HIDLIIGPRG SPAETAFCNG LVNNKHGFTS DATA SEQUENCE LLAVIAPNLP CKPNTLMFNK VTINDARQAV QMFGPAQHGV AMAVQDAVAE DATA SEQUENCE GIIPADEADD LYVLVGVFIH WEAADDAKIQ KYNYEATKLS IQRAVNGEPK DATA SEQUENCE ASVVTEQRKS ATHPFAAN 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 4002 A HA 0.000 nan 4.320 nan 0.000 0.244 4002 A C 0.000 177.584 177.584 -0.000 0.000 1.274 4002 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 4002 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 4003 K N 0.463 120.862 120.400 -0.001 0.000 2.141 4003 K HA 0.281 4.600 4.320 -0.001 0.000 0.202 4003 K C 0.020 176.622 176.600 0.003 0.000 1.045 4003 K CA 0.955 57.242 56.287 0.000 0.000 0.971 4003 K CB -0.053 32.446 32.500 -0.002 0.000 0.795 4003 K HN 0.661 nan 8.250 nan 0.000 0.459 4004 I N 3.314 123.886 120.570 0.003 0.000 2.257 4004 I HA 0.058 4.228 4.170 -0.001 0.000 0.290 4004 I C 0.436 176.560 176.117 0.012 0.000 1.137 4004 I CA -0.350 60.955 61.300 0.008 0.000 1.255 4004 I CB 1.128 39.132 38.000 0.008 0.000 1.485 4004 I HN 0.258 nan 8.210 nan 0.000 0.534 4005 T N 0.808 115.370 114.554 0.013 0.000 3.107 4005 T HA 0.161 4.510 4.350 -0.001 0.000 0.249 4005 T C 0.496 175.208 174.700 0.019 0.000 1.096 4005 T CA -0.137 61.972 62.100 0.015 0.000 1.012 4005 T CB -0.076 68.798 68.868 0.011 0.000 0.977 4005 T HN 0.575 nan 8.240 nan 0.000 0.527 4006 K N -0.118 120.294 120.400 0.021 0.000 2.522 4006 K HA 0.642 4.961 4.320 -0.001 0.000 0.275 4006 K C -1.349 175.269 176.600 0.029 0.000 1.006 4006 K CA -1.062 55.239 56.287 0.024 0.000 0.890 4006 K CB 1.525 34.035 32.500 0.018 0.000 1.475 4006 K HN -0.127 nan 8.250 nan 0.000 0.441 4007 V N 2.339 122.272 119.914 0.032 0.000 2.585 4007 V HA 0.050 4.170 4.120 -0.001 0.000 0.296 4007 V C -0.180 175.935 176.094 0.035 0.000 1.035 4007 V CA 0.254 62.577 62.300 0.039 0.000 1.084 4007 V CB 0.638 32.483 31.823 0.037 0.000 0.953 4007 V HN 0.591 nan 8.190 nan 0.000 0.483 4008 Q N 3.143 122.967 119.800 0.040 0.000 2.423 4008 Q HA 0.630 4.970 4.340 -0.001 0.000 0.278 4008 Q C -1.269 174.756 176.000 0.043 0.000 1.097 4008 Q CA -0.666 55.158 55.803 0.034 0.000 0.809 4008 Q CB 2.760 31.514 28.738 0.027 0.000 1.391 4008 Q HN 0.495 nan 8.270 nan 0.000 0.428 4009 V N 0.352 120.289 119.914 0.038 0.000 2.495 4009 V HA 0.839 4.958 4.120 -0.001 0.000 0.298 4009 V C 0.145 176.262 176.094 0.038 0.000 1.031 4009 V CA -0.607 61.720 62.300 0.045 0.000 0.871 4009 V CB 1.827 33.676 31.823 0.043 0.000 0.988 4009 V HN 0.844 nan 8.190 nan 0.000 0.432 4010 G N 2.490 111.315 108.800 0.042 0.000 2.533 4010 G HA2 0.767 4.727 3.960 -0.001 0.000 0.304 4010 G HA3 0.767 4.727 3.960 -0.001 0.000 0.304 4010 G C -1.446 173.479 174.900 0.041 0.000 1.263 4010 G CA -0.297 44.823 45.100 0.032 0.000 0.964 4010 G HN 0.592 nan 8.290 nan 0.000 0.479 4011 E N -0.640 119.584 120.200 0.040 0.000 2.390 4011 E HA 0.638 4.988 4.350 -0.001 0.000 0.280 4011 E C -1.652 174.983 176.600 0.058 0.000 0.992 4011 E CA -0.778 55.664 56.400 0.069 0.000 0.790 4011 E CB 2.202 31.952 29.700 0.084 0.000 1.248 4011 E HN 1.303 nan 8.360 nan 0.000 0.447 4012 A N 3.232 126.108 122.820 0.094 0.000 2.583 4012 A HA 0.523 4.843 4.320 -0.001 0.000 0.298 4012 A C -2.036 175.500 177.584 -0.080 0.000 1.055 4012 A CA -0.656 51.375 52.037 -0.010 0.000 0.714 4012 A CB 0.937 19.922 19.000 -0.025 0.000 1.277 4012 A HN 0.489 nan 8.150 nan 0.000 0.406 4013 L N 2.616 123.663 121.223 -0.295 0.000 2.333 4013 L HA 0.878 5.217 4.340 -0.001 0.000 0.280 4013 L C -1.533 175.182 176.870 -0.259 0.000 1.004 4013 L CA -0.698 53.878 54.840 -0.440 0.000 0.820 4013 L CB 1.597 43.190 42.059 -0.778 0.000 1.247 4013 L HN 0.579 nan 8.230 nan 0.000 0.416 4014 V N 4.561 124.355 119.914 -0.201 0.000 2.760 4014 V HA 0.959 5.079 4.120 -0.001 0.000 0.309 4014 V C 0.334 176.164 176.094 -0.441 0.000 1.077 4014 V CA 0.242 62.407 62.300 -0.224 0.000 0.910 4014 V CB 1.346 33.112 31.823 -0.095 0.000 1.008 4014 V HN 1.131 nan 8.190 nan 0.000 0.424 4015 G N 4.163 112.554 108.800 -0.681 0.000 2.483 4015 G HA2 0.268 4.228 3.960 -0.001 0.000 0.521 4015 G HA3 0.268 4.228 3.960 -0.001 0.000 0.521 4015 G C -1.267 173.246 174.900 -0.646 0.000 1.278 4015 G CA 0.199 44.467 45.100 -1.387 0.000 0.965 4015 G HN 1.410 nan 8.290 nan 0.000 0.504 4016 D N -2.371 117.745 120.400 -0.472 0.000 2.779 4016 D HA 0.755 5.395 4.640 -0.001 0.000 0.331 4016 D C 0.821 177.119 176.300 -0.004 0.000 1.331 4016 D CA 0.889 54.797 54.000 -0.154 0.000 0.866 4016 D CB 0.653 41.388 40.800 -0.109 0.000 1.409 4016 D HN 2.331 nan 8.370 nan 0.000 0.486 4017 G N -0.276 108.521 108.800 -0.005 0.000 2.645 4017 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.246 4017 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.246 4017 G C 0.280 175.174 174.900 -0.009 0.000 1.322 4017 G CA 0.254 45.355 45.100 0.003 0.000 0.898 4017 G HN 0.635 nan 8.290 nan 0.000 0.573 4018 N N 0.681 119.353 118.700 -0.046 0.000 2.494 4018 N HA 0.020 4.760 4.740 -0.001 0.000 0.182 4018 N C 1.723 177.248 175.510 0.026 0.000 1.076 4018 N CA 1.376 54.365 53.050 -0.102 0.000 0.908 4018 N CB 0.076 38.451 38.487 -0.187 0.000 0.967 4018 N HN 0.601 nan 8.380 nan 0.000 0.449 4019 E N 0.122 120.385 120.200 0.104 0.000 2.479 4019 E HA 0.062 4.411 4.350 -0.001 0.000 0.193 4019 E C 0.197 176.995 176.600 0.331 0.000 1.049 4019 E CA -0.213 56.295 56.400 0.179 0.000 0.870 4019 E CB 0.338 30.130 29.700 0.152 0.000 0.944 4019 E HN -0.048 nan 8.360 nan 0.000 0.492 4020 V N 1.151 121.210 119.914 0.242 0.000 2.752 4020 V HA 0.117 4.237 4.120 -0.001 0.000 0.306 4020 V C 0.030 176.288 176.094 0.273 0.000 1.099 4020 V CA 0.241 62.626 62.300 0.140 0.000 1.240 4020 V CB 0.352 32.212 31.823 0.061 0.000 0.887 4020 V HN 0.252 nan 8.190 nan 0.000 0.499 4021 A N 5.921 128.850 122.820 0.181 0.000 2.324 4021 A HA 0.694 5.014 4.320 -0.001 0.000 0.330 4021 A C -0.558 177.144 177.584 0.196 0.000 1.165 4021 A CA -0.482 51.703 52.037 0.247 0.000 0.813 4021 A CB 0.720 19.849 19.000 0.214 0.000 1.197 4021 A HN 1.145 nan 8.150 nan 0.000 0.484 4022 H N 1.979 121.143 119.070 0.158 0.000 3.018 4022 H HA 0.466 5.022 4.556 -0.000 0.000 0.334 4022 H C -1.477 173.887 175.328 0.059 0.000 0.983 4022 H CA -0.785 55.288 56.048 0.041 0.000 1.363 4022 H CB 0.740 30.457 29.762 -0.075 0.000 1.668 4022 H HN 0.479 nan 8.280 nan 0.000 0.513 4023 I N 4.130 124.860 120.570 0.267 0.000 2.377 4023 I HA 0.194 4.364 4.170 -0.001 0.000 0.293 4023 I C -0.487 175.674 176.117 0.075 0.000 0.987 4023 I CA -0.522 60.841 61.300 0.104 0.000 1.185 4023 I CB 1.565 39.597 38.000 0.053 0.000 1.341 4023 I HN 0.694 nan 8.210 nan 0.000 0.455 4024 D N 6.330 126.736 120.400 0.009 0.000 2.408 4024 D HA 0.652 5.292 4.640 -0.001 0.000 0.243 4024 D C -0.702 175.634 176.300 0.060 0.000 1.075 4024 D CA -0.137 53.881 54.000 0.031 0.000 0.832 4024 D CB 2.322 43.146 40.800 0.039 0.000 1.162 4024 D HN 0.358 nan 8.370 nan 0.000 0.515 4025 L N 2.476 123.744 121.223 0.076 0.000 2.409 4025 L HA 0.653 4.993 4.340 -0.001 0.000 0.262 4025 L C -1.681 175.254 176.870 0.108 0.000 0.992 4025 L CA -0.631 54.264 54.840 0.091 0.000 0.817 4025 L CB 1.648 43.737 42.059 0.049 0.000 1.350 4025 L HN 0.364 nan 8.230 nan 0.000 0.411 4026 I N 4.865 125.520 120.570 0.142 0.000 2.608 4026 I HA 0.527 4.696 4.170 -0.001 0.000 0.295 4026 I C -0.987 175.205 176.117 0.125 0.000 1.049 4026 I CA -0.597 60.778 61.300 0.125 0.000 1.063 4026 I CB 2.314 40.397 38.000 0.138 0.000 1.248 4026 I HN 0.538 nan 8.210 nan 0.000 0.424 4027 I N 3.755 124.382 120.570 0.096 0.000 2.686 4027 I HA 0.862 5.031 4.170 -0.001 0.000 0.295 4027 I C -0.808 175.359 176.117 0.085 0.000 1.114 4027 I CA -0.081 61.275 61.300 0.093 0.000 1.038 4027 I CB 2.194 40.230 38.000 0.060 0.000 1.238 4027 I HN 0.696 nan 8.210 nan 0.000 0.420 4028 G N 6.176 115.037 108.800 0.102 0.000 2.632 4028 G HA2 0.504 4.464 3.960 -0.001 0.000 0.292 4028 G HA3 0.504 4.464 3.960 -0.001 0.000 0.292 4028 G C -3.408 171.567 174.900 0.125 0.000 1.465 4028 G CA -0.789 44.367 45.100 0.093 0.000 0.824 4028 G HN 0.361 nan 8.290 nan 0.000 0.509 4029 P HA 0.319 nan 4.420 nan 0.000 0.279 4029 P C -0.200 177.201 177.300 0.168 0.000 1.276 4029 P CA -0.635 62.528 63.100 0.105 0.000 0.801 4029 P CB 1.337 33.069 31.700 0.054 0.000 1.127 4030 R N -0.377 120.231 120.500 0.180 0.000 2.640 4030 R HA 0.210 4.550 4.340 -0.001 0.000 0.270 4030 R C 1.284 177.639 176.300 0.090 0.000 1.024 4030 R CA 1.651 57.875 56.100 0.206 0.000 1.085 4030 R CB -0.866 29.521 30.300 0.146 0.000 0.963 4030 R HN 0.872 nan 8.270 nan 0.000 0.426 4031 G N 1.750 110.580 108.800 0.049 0.000 2.205 4031 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.261 4031 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.261 4031 G C -0.035 174.870 174.900 0.010 0.000 0.980 4031 G CA 0.464 45.577 45.100 0.021 0.000 0.632 4031 G HN 0.838 nan 8.290 nan 0.000 0.533 4032 S N -0.477 115.231 115.700 0.013 0.000 2.745 4032 S HA 0.761 5.231 4.470 -0.001 0.000 0.292 4032 S C -1.269 173.324 174.600 -0.011 0.000 1.133 4032 S CA -0.741 57.465 58.200 0.010 0.000 0.998 4032 S CB 2.504 65.723 63.200 0.031 0.000 1.087 4032 S HN -0.090 nan 8.310 nan 0.000 0.551 4033 P HA 0.094 nan 4.420 nan 0.000 0.225 4033 P C 1.285 178.581 177.300 -0.006 0.000 1.148 4033 P CA 1.286 64.381 63.100 -0.009 0.000 0.779 4033 P CB -0.198 31.502 31.700 0.000 0.000 0.780 4034 A N 0.032 122.861 122.820 0.014 0.000 1.930 4034 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 4034 A C 2.305 179.871 177.584 -0.031 0.000 1.175 4034 A CA 1.627 53.693 52.037 0.047 0.000 0.627 4034 A CB -1.098 17.966 19.000 0.106 0.000 0.815 4034 A HN 0.214 nan 8.150 nan 0.000 0.443 4035 E N -0.788 119.295 120.200 -0.195 0.000 2.106 4035 E HA -0.135 4.215 4.350 -0.001 0.000 0.192 4035 E C 1.876 178.308 176.600 -0.280 0.000 0.984 4035 E CA 1.503 57.540 56.400 -0.606 0.000 0.806 4035 E CB -0.118 29.208 29.700 -0.623 0.000 0.750 4035 E HN 0.521 nan 8.360 nan 0.000 0.458 4036 T N 0.400 114.876 114.554 -0.131 0.000 2.737 4036 T HA -0.084 4.265 4.350 -0.001 0.000 0.265 4036 T C 1.839 176.519 174.700 -0.033 0.000 1.038 4036 T CA 1.326 63.386 62.100 -0.066 0.000 1.144 4036 T CB -0.263 68.577 68.868 -0.046 0.000 0.866 4036 T HN 0.330 nan 8.240 nan 0.000 0.434 4037 A N 0.710 123.519 122.820 -0.018 0.000 1.969 4037 A HA 0.022 4.342 4.320 -0.001 0.000 0.218 4037 A C 1.983 179.573 177.584 0.010 0.000 1.169 4037 A CA 1.100 53.126 52.037 -0.018 0.000 0.635 4037 A CB -0.905 18.086 19.000 -0.015 0.000 0.810 4037 A HN 0.510 nan 8.150 nan 0.000 0.445 4038 F N 0.499 120.397 119.950 -0.086 0.000 2.069 4038 F HA -0.269 4.258 4.527 -0.001 0.000 0.298 4038 F C 2.447 178.226 175.800 -0.035 0.000 1.113 4038 F CA 2.063 60.043 58.000 -0.033 0.000 1.214 4038 F CB -0.598 38.362 39.000 -0.068 0.000 0.978 4038 F HN 0.299 nan 8.300 nan 0.000 0.474 4039 C N 0.866 120.226 119.300 0.100 0.000 2.453 4039 C HA -0.156 4.303 4.460 -0.001 0.000 0.277 4039 C C 2.531 177.481 174.990 -0.066 0.000 1.262 4039 C CA 1.215 60.245 59.018 0.020 0.000 1.718 4039 C CB -1.486 26.290 27.740 0.060 0.000 2.031 4039 C HN 0.544 nan 8.230 nan 0.000 0.480 4040 N N 0.938 119.603 118.700 -0.059 0.000 2.223 4040 N HA -0.062 4.677 4.740 -0.001 0.000 0.185 4040 N C 1.862 177.313 175.510 -0.098 0.000 1.016 4040 N CA 1.661 54.670 53.050 -0.068 0.000 0.863 4040 N CB -0.667 37.783 38.487 -0.061 0.000 0.983 4040 N HN 0.647 nan 8.380 nan 0.000 0.429 4041 G N 0.829 109.547 108.800 -0.136 0.000 2.394 4041 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.215 4041 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.215 4041 G C 1.580 176.390 174.900 -0.150 0.000 1.165 4041 G CA 0.217 45.221 45.100 -0.159 0.000 0.784 4041 G HN 0.224 nan 8.290 nan 0.000 0.535 4042 L N 1.534 122.620 121.223 -0.227 0.000 2.083 4042 L HA -0.039 4.301 4.340 -0.001 0.000 0.209 4042 L C 2.894 179.704 176.870 -0.100 0.000 1.083 4042 L CA 1.944 56.667 54.840 -0.195 0.000 0.752 4042 L CB -0.274 41.613 42.059 -0.287 0.000 0.899 4042 L HN 0.196 nan 8.230 nan 0.000 0.433 4043 V N -2.326 117.539 119.914 -0.082 0.000 3.217 4043 V HA 0.025 4.145 4.120 -0.001 0.000 0.264 4043 V C 0.907 176.981 176.094 -0.034 0.000 1.135 4043 V CA 0.906 63.178 62.300 -0.046 0.000 1.142 4043 V CB -1.078 30.724 31.823 -0.035 0.000 0.754 4043 V HN 0.585 nan 8.190 nan 0.000 0.484 4044 N N 2.309 120.985 118.700 -0.039 0.000 2.699 4044 N HA 0.311 5.051 4.740 -0.001 0.000 0.232 4044 N C -0.953 174.558 175.510 0.001 0.000 1.027 4044 N CA -0.282 52.754 53.050 -0.024 0.000 0.920 4044 N CB -0.189 38.274 38.487 -0.040 0.000 1.148 4044 N HN 0.693 nan 8.380 nan 0.000 0.509 4045 N N 1.681 120.393 118.700 0.020 0.000 2.417 4045 N HA 0.490 5.230 4.740 -0.001 0.000 0.300 4045 N C -0.842 174.713 175.510 0.076 0.000 1.102 4045 N CA -0.579 52.505 53.050 0.057 0.000 0.886 4045 N CB 1.311 39.824 38.487 0.044 0.000 1.203 4045 N HN 0.308 nan 8.380 nan 0.000 0.496 4046 K N -0.222 120.256 120.400 0.130 0.000 2.466 4046 K HA 0.282 4.602 4.320 -0.001 0.000 0.260 4046 K C -1.270 175.468 176.600 0.229 0.000 1.011 4046 K CA -0.886 55.492 56.287 0.152 0.000 0.871 4046 K CB 0.979 33.553 32.500 0.123 0.000 1.404 4046 K HN 0.437 nan 8.250 nan 0.000 0.450 4047 H N 0.259 119.404 119.070 0.126 0.000 3.004 4047 H HA 0.213 4.768 4.556 -0.001 0.000 0.316 4047 H C 1.135 176.588 175.328 0.208 0.000 1.014 4047 H CA 2.047 58.168 56.048 0.120 0.000 1.454 4047 H CB 0.062 29.873 29.762 0.083 0.000 1.472 4047 H HN 0.731 nan 8.280 nan 0.000 0.571 4048 G N 3.760 112.364 108.800 -0.327 0.000 2.234 4048 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.260 4048 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.260 4048 G C -0.046 174.537 174.900 -0.529 0.000 0.987 4048 G CA 0.339 45.191 45.100 -0.414 0.000 0.625 4048 G HN 0.543 nan 8.290 nan 0.000 0.532 4049 F N 1.441 121.387 119.950 -0.007 0.000 2.902 4049 F HA 0.552 5.079 4.527 -0.000 0.000 0.368 4049 F C 0.035 175.885 175.800 0.083 0.000 1.202 4049 F CA -0.595 57.442 58.000 0.062 0.000 1.109 4049 F CB 1.915 40.949 39.000 0.057 0.000 1.418 4049 F HN -0.023 nan 8.300 nan 0.000 0.527 4050 T N 1.544 116.225 114.554 0.213 0.000 2.829 4050 T HA 0.545 4.895 4.350 -0.001 0.000 0.280 4050 T C -0.251 174.581 174.700 0.219 0.000 0.999 4050 T CA -0.624 61.563 62.100 0.146 0.000 0.983 4050 T CB 1.517 70.400 68.868 0.025 0.000 0.968 4050 T HN 0.313 nan 8.240 nan 0.000 0.446 4051 S N 3.094 118.891 115.700 0.162 0.000 2.489 4051 S HA 0.749 5.219 4.470 -0.001 0.000 0.291 4051 S C -0.601 174.051 174.600 0.087 0.000 1.151 4051 S CA -0.760 57.572 58.200 0.219 0.000 1.082 4051 S CB 0.597 63.900 63.200 0.172 0.000 1.019 4051 S HN 0.460 nan 8.310 nan 0.000 0.492 4052 L N 1.926 123.245 121.223 0.159 0.000 2.359 4052 L HA 0.548 4.887 4.340 -0.001 0.000 0.256 4052 L C -0.847 176.103 176.870 0.134 0.000 1.026 4052 L CA -1.047 53.815 54.840 0.037 0.000 0.828 4052 L CB 1.264 43.209 42.059 -0.190 0.000 1.406 4052 L HN 0.424 nan 8.230 nan 0.000 0.413 4053 L N 1.621 122.902 121.223 0.096 0.000 2.456 4053 L HA 0.315 4.655 4.340 -0.001 0.000 0.272 4053 L C 0.557 177.539 176.870 0.187 0.000 1.189 4053 L CA -0.169 54.770 54.840 0.165 0.000 0.846 4053 L CB 0.853 43.012 42.059 0.166 0.000 1.111 4053 L HN 0.690 nan 8.230 nan 0.000 0.475 4054 A N 3.811 126.750 122.820 0.198 0.000 2.409 4054 A HA 0.549 4.869 4.320 -0.001 0.000 0.262 4054 A C -0.290 177.377 177.584 0.138 0.000 1.113 4054 A CA -0.411 51.728 52.037 0.169 0.000 0.790 4054 A CB 0.501 19.582 19.000 0.134 0.000 1.046 4054 A HN 0.569 nan 8.150 nan 0.000 0.496 4055 V N 1.397 121.392 119.914 0.135 0.000 2.789 4055 V HA 0.499 4.619 4.120 -0.001 0.000 0.311 4055 V C 0.771 176.938 176.094 0.120 0.000 1.073 4055 V CA -0.624 61.744 62.300 0.114 0.000 0.921 4055 V CB 1.325 33.213 31.823 0.108 0.000 1.009 4055 V HN 0.818 nan 8.190 nan 0.000 0.426 4056 I N 2.087 122.717 120.570 0.100 0.000 2.315 4056 I HA 0.253 4.423 4.170 -0.001 0.000 0.248 4056 I C 1.195 177.459 176.117 0.244 0.000 1.117 4056 I CA 2.047 63.420 61.300 0.122 0.000 1.404 4056 I CB 0.010 38.054 38.000 0.074 0.000 1.071 4056 I HN 0.978 nan 8.210 nan 0.000 0.419 4057 A N -0.700 122.210 122.820 0.150 0.000 2.601 4057 A HA 0.580 4.900 4.320 -0.001 0.000 0.291 4057 A C -2.747 174.885 177.584 0.081 0.000 1.075 4057 A CA -1.017 51.089 52.037 0.116 0.000 0.671 4057 A CB 0.440 19.494 19.000 0.090 0.000 1.277 4057 A HN -0.231 nan 8.150 nan 0.000 0.417 4058 P HA 0.182 nan 4.420 nan 0.000 0.265 4058 P C 0.044 177.370 177.300 0.043 0.000 1.193 4058 P CA 0.808 63.937 63.100 0.048 0.000 0.765 4058 P CB 0.227 31.948 31.700 0.034 0.000 0.823 4059 N N -0.060 118.665 118.700 0.041 0.000 2.909 4059 N HA -0.189 4.551 4.740 -0.001 0.000 0.242 4059 N C -0.454 175.079 175.510 0.039 0.000 0.975 4059 N CA 0.724 53.795 53.050 0.036 0.000 0.921 4059 N CB -1.215 37.288 38.487 0.028 0.000 1.112 4059 N HN 0.294 nan 8.380 nan 0.000 0.581 4060 L N 0.505 121.758 121.223 0.049 0.000 2.448 4060 L HA 0.402 4.742 4.340 -0.001 0.000 0.257 4060 L C -2.463 174.441 176.870 0.058 0.000 1.504 4060 L CA -1.116 53.753 54.840 0.049 0.000 0.852 4060 L CB 1.317 43.407 42.059 0.051 0.000 1.051 4060 L HN -0.174 nan 8.230 nan 0.000 0.518 4061 P HA 0.209 nan 4.420 nan 0.000 0.274 4061 P C -0.219 177.111 177.300 0.050 0.000 1.237 4061 P CA -0.325 62.815 63.100 0.067 0.000 0.793 4061 P CB 0.929 32.674 31.700 0.075 0.000 0.977 4062 C N 1.452 120.783 119.300 0.052 0.000 2.520 4062 C HA 0.610 5.070 4.460 -0.001 0.000 0.376 4062 C C -0.019 174.979 174.990 0.014 0.000 1.268 4062 C CA -0.589 58.447 59.018 0.030 0.000 2.414 4062 C CB -0.193 27.564 27.740 0.029 0.000 2.521 4062 C HN 0.378 nan 8.230 nan 0.000 0.618 4063 K N 2.714 123.108 120.400 -0.010 0.000 2.443 4063 K HA 0.572 4.891 4.320 -0.001 0.000 0.252 4063 K C -2.673 173.896 176.600 -0.051 0.000 0.933 4063 K CA -1.869 54.391 56.287 -0.045 0.000 0.792 4063 K CB 1.909 34.381 32.500 -0.048 0.000 1.185 4063 K HN 0.570 nan 8.250 nan 0.000 0.425 4064 P HA -0.065 nan 4.420 nan 0.000 0.266 4064 P C -0.379 176.844 177.300 -0.128 0.000 1.193 4064 P CA -0.118 62.894 63.100 -0.147 0.000 0.770 4064 P CB 0.428 32.033 31.700 -0.158 0.000 0.836 4065 N N 1.480 120.039 118.700 -0.235 0.000 2.292 4065 N HA 0.015 4.754 4.740 -0.001 0.000 0.258 4065 N C 0.049 175.577 175.510 0.029 0.000 1.261 4065 N CA 0.979 53.942 53.050 -0.145 0.000 0.845 4065 N CB -0.212 38.029 38.487 -0.410 0.000 1.064 4065 N HN 0.393 nan 8.380 nan 0.000 0.471 4066 T N 2.364 117.081 114.554 0.271 0.000 2.848 4066 T HA 0.369 4.719 4.350 -0.001 0.000 0.285 4066 T C -0.247 174.741 174.700 0.479 0.000 0.995 4066 T CA -0.591 61.719 62.100 0.351 0.000 0.970 4066 T CB 1.628 70.605 68.868 0.182 0.000 0.976 4066 T HN 0.256 nan 8.240 nan 0.000 0.441 4067 L N 3.964 125.494 121.223 0.511 0.000 2.295 4067 L HA 0.717 5.057 4.340 -0.001 0.000 0.285 4067 L C -0.800 176.249 176.870 0.298 0.000 1.035 4067 L CA -0.371 54.648 54.840 0.298 0.000 0.806 4067 L CB 0.948 43.057 42.059 0.084 0.000 1.214 4067 L HN 0.665 nan 8.230 nan 0.000 0.426 4068 M N 5.840 125.592 119.600 0.254 0.000 2.364 4068 M HA 0.549 5.028 4.480 -0.001 0.000 0.334 4068 M C -1.394 175.061 176.300 0.258 0.000 1.107 4068 M CA -0.469 54.905 55.300 0.124 0.000 0.988 4068 M CB 1.596 34.275 32.600 0.132 0.000 1.673 4068 M HN 0.575 nan 8.290 nan 0.000 0.441 4069 F N 0.730 120.756 119.950 0.127 0.000 2.591 4069 F HA 0.606 5.133 4.527 -0.000 0.000 0.309 4069 F C -0.631 175.239 175.800 0.116 0.000 1.098 4069 F CA -1.326 56.767 58.000 0.155 0.000 0.937 4069 F CB 0.773 39.860 39.000 0.145 0.000 1.250 4069 F HN 0.546 nan 8.300 nan 0.000 0.447 4070 N N 1.458 120.307 118.700 0.249 0.000 2.508 4070 N HA 0.317 5.057 4.740 -0.001 0.000 0.285 4070 N C -0.557 175.150 175.510 0.328 0.000 1.144 4070 N CA -0.666 52.449 53.050 0.109 0.000 0.978 4070 N CB 2.489 40.934 38.487 -0.070 0.000 1.180 4070 N HN 0.890 nan 8.380 nan 0.000 0.484 4071 K N -0.090 120.460 120.400 0.250 0.000 2.287 4071 K HA 0.190 4.510 4.320 -0.001 0.000 0.199 4071 K C 0.003 176.825 176.600 0.370 0.000 1.061 4071 K CA 0.227 56.736 56.287 0.370 0.000 0.976 4071 K CB 0.440 33.136 32.500 0.326 0.000 0.898 4071 K HN 0.289 nan 8.250 nan 0.000 0.492 4072 V N 2.836 122.834 119.914 0.140 0.000 2.432 4072 V HA 0.089 4.209 4.120 -0.001 0.000 0.275 4072 V C 0.018 175.983 176.094 -0.216 0.000 1.043 4072 V CA -0.610 61.708 62.300 0.030 0.000 0.925 4072 V CB 1.316 33.089 31.823 -0.083 0.000 0.985 4072 V HN 0.219 nan 8.190 nan 0.000 0.466 4073 T N 6.595 121.032 114.554 -0.195 0.000 2.891 4073 T HA 0.109 4.459 4.350 -0.001 0.000 0.296 4073 T C 0.129 174.586 174.700 -0.405 0.000 1.025 4073 T CA 0.629 62.438 62.100 -0.485 0.000 1.149 4073 T CB -0.200 68.599 68.868 -0.115 0.000 1.007 4073 T HN 0.383 nan 8.240 nan 0.000 0.528 4074 I N 4.520 124.787 120.570 -0.505 0.000 2.291 4074 I HA 0.174 4.343 4.170 -0.001 0.000 0.290 4074 I C 1.076 177.050 176.117 -0.237 0.000 1.050 4074 I CA -0.424 60.704 61.300 -0.287 0.000 1.245 4074 I CB 0.802 38.665 38.000 -0.227 0.000 1.405 4074 I HN 0.618 nan 8.210 nan 0.000 0.478 4075 N N 4.303 122.911 118.700 -0.152 0.000 2.356 4075 N HA 0.035 4.775 4.740 -0.001 0.000 0.178 4075 N C -0.283 175.204 175.510 -0.039 0.000 1.075 4075 N CA 0.330 53.317 53.050 -0.105 0.000 0.889 4075 N CB 0.427 38.864 38.487 -0.084 0.000 0.999 4075 N HN 0.697 nan 8.380 nan 0.000 0.464 4076 D N -2.001 118.382 120.400 -0.027 0.000 2.652 4076 D HA 0.479 5.119 4.640 -0.001 0.000 0.285 4076 D C 0.482 176.788 176.300 0.010 0.000 1.173 4076 D CA -0.728 53.274 54.000 0.003 0.000 0.981 4076 D CB 0.427 41.235 40.800 0.013 0.000 1.440 4076 D HN -0.142 nan 8.370 nan 0.000 0.485 4077 A N -0.278 122.554 122.820 0.020 0.000 1.972 4077 A HA -0.144 4.176 4.320 -0.001 0.000 0.219 4077 A C 2.078 179.678 177.584 0.027 0.000 1.169 4077 A CA 1.741 53.794 52.037 0.026 0.000 0.635 4077 A CB -0.754 18.260 19.000 0.024 0.000 0.810 4077 A HN 0.558 nan 8.150 nan 0.000 0.446 4078 R N -0.377 120.137 120.500 0.022 0.000 2.083 4078 R HA -0.201 4.139 4.340 -0.001 0.000 0.237 4078 R C 2.335 178.642 176.300 0.012 0.000 1.137 4078 R CA 2.021 58.133 56.100 0.020 0.000 0.951 4078 R CB -0.312 30.004 30.300 0.026 0.000 0.851 4078 R HN 0.702 nan 8.270 nan 0.000 0.434 4079 Q N -0.597 119.206 119.800 0.006 0.000 2.119 4079 Q HA -0.097 4.243 4.340 -0.001 0.000 0.201 4079 Q C 2.133 178.123 176.000 -0.017 0.000 0.972 4079 Q CA 1.416 57.207 55.803 -0.020 0.000 0.847 4079 Q CB -0.062 28.654 28.738 -0.038 0.000 0.903 4079 Q HN 0.428 nan 8.270 nan 0.000 0.433 4080 A N 0.413 123.251 122.820 0.030 0.000 1.902 4080 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 4080 A C 2.300 179.984 177.584 0.166 0.000 1.181 4080 A CA 1.391 53.504 52.037 0.126 0.000 0.623 4080 A CB -0.642 18.430 19.000 0.119 0.000 0.818 4080 A HN 0.215 nan 8.150 nan 0.000 0.443 4081 V N -0.088 119.880 119.914 0.091 0.000 2.515 4081 V HA -0.276 3.844 4.120 -0.001 0.000 0.250 4081 V C 2.580 178.696 176.094 0.037 0.000 1.058 4081 V CA 2.059 64.408 62.300 0.082 0.000 1.064 4081 V CB -0.885 30.966 31.823 0.047 0.000 0.675 4081 V HN 0.627 nan 8.190 nan 0.000 0.461 4082 Q N -0.914 118.880 119.800 -0.009 0.000 2.016 4082 Q HA -0.249 4.091 4.340 -0.001 0.000 0.200 4082 Q C 2.284 178.218 176.000 -0.109 0.000 0.978 4082 Q CA 1.981 57.755 55.803 -0.049 0.000 0.833 4082 Q CB -0.332 28.370 28.738 -0.061 0.000 0.895 4082 Q HN 0.537 nan 8.270 nan 0.000 0.427 4083 M N 0.144 119.625 119.600 -0.197 0.000 2.080 4083 M HA -0.135 4.344 4.480 -0.001 0.000 0.260 4083 M C 0.495 176.425 176.300 -0.616 0.000 1.068 4083 M CA 1.747 56.763 55.300 -0.474 0.000 1.109 4083 M CB -0.035 32.155 32.600 -0.683 0.000 1.342 4083 M HN 0.103 nan 8.290 nan 0.000 0.405 4084 F N -0.404 119.546 119.950 0.000 0.000 2.916 4084 F HA 0.468 4.994 4.527 -0.001 0.000 0.294 4084 F C 1.235 177.049 175.800 0.023 0.000 1.189 4084 F CA -0.044 57.966 58.000 0.016 0.000 1.369 4084 F CB -0.398 38.610 39.000 0.013 0.000 0.961 4084 F HN 0.248 nan 8.300 nan 0.000 0.508 4085 G N 0.603 109.458 108.800 0.091 0.000 2.673 4085 G HA2 0.111 4.070 3.960 -0.001 0.000 0.185 4085 G HA3 0.111 4.070 3.960 -0.001 0.000 0.185 4085 G C -1.422 173.516 174.900 0.064 0.000 1.731 4085 G CA -0.071 45.074 45.100 0.074 0.000 0.788 4085 G HN -0.080 nan 8.290 nan 0.000 0.793 4086 P HA -0.031 nan 4.420 nan 0.000 0.215 4086 P C 1.960 179.292 177.300 0.053 0.000 1.153 4086 P CA 2.438 65.561 63.100 0.039 0.000 0.853 4086 P CB -0.097 31.600 31.700 -0.006 0.000 0.788 4087 A N 0.194 123.011 122.820 -0.004 0.000 1.873 4087 A HA -0.221 4.099 4.320 -0.001 0.000 0.215 4087 A C 2.561 180.144 177.584 -0.001 0.000 1.186 4087 A CA 1.836 53.860 52.037 -0.021 0.000 0.616 4087 A CB -1.599 17.339 19.000 -0.103 0.000 0.823 4087 A HN 0.216 nan 8.150 nan 0.000 0.442 4088 Q N -1.169 118.629 119.800 -0.003 0.000 2.061 4088 Q HA -0.314 4.025 4.340 -0.001 0.000 0.204 4088 Q C 2.022 178.087 176.000 0.109 0.000 0.984 4088 Q CA 2.287 58.127 55.803 0.062 0.000 0.846 4088 Q CB -0.336 28.493 28.738 0.151 0.000 0.902 4088 Q HN 0.838 nan 8.270 nan 0.000 0.421 4089 H N -0.742 118.358 119.070 0.050 0.000 2.319 4089 H HA -0.076 4.480 4.556 -0.001 0.000 0.299 4089 H C 1.778 177.155 175.328 0.082 0.000 1.092 4089 H CA 2.252 58.334 56.048 0.056 0.000 1.302 4089 H CB -0.622 29.160 29.762 0.033 0.000 1.373 4089 H HN 0.412 nan 8.280 nan 0.000 0.497 4090 G N -0.255 108.594 108.800 0.081 0.000 2.446 4090 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 4090 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 4090 G C 1.893 176.858 174.900 0.109 0.000 1.168 4090 G CA 1.275 46.447 45.100 0.120 0.000 0.771 4090 G HN 0.387 nan 8.290 nan 0.000 0.551 4091 V N 1.584 121.524 119.914 0.043 0.000 2.295 4091 V HA -0.150 3.970 4.120 -0.001 0.000 0.246 4091 V C 3.350 179.445 176.094 0.002 0.000 1.049 4091 V CA 2.156 64.459 62.300 0.005 0.000 1.024 4091 V CB -0.937 30.883 31.823 -0.005 0.000 0.648 4091 V HN 0.488 nan 8.190 nan 0.000 0.447 4092 A N -0.793 122.031 122.820 0.005 0.000 1.902 4092 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 4092 A C 2.216 179.788 177.584 -0.021 0.000 1.181 4092 A CA 1.967 54.004 52.037 0.000 0.000 0.623 4092 A CB -0.463 18.546 19.000 0.015 0.000 0.818 4092 A HN 0.405 nan 8.150 nan 0.000 0.443 4093 M N -0.480 119.086 119.600 -0.057 0.000 2.229 4093 M HA -0.066 4.413 4.480 -0.001 0.000 0.264 4093 M C 2.475 178.878 176.300 0.172 0.000 1.063 4093 M CA 1.394 56.704 55.300 0.017 0.000 1.114 4093 M CB -1.439 31.122 32.600 -0.065 0.000 1.387 4093 M HN 0.499 nan 8.290 nan 0.000 0.420 4094 A N -0.249 122.623 122.820 0.088 0.000 1.902 4094 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 4094 A C 2.418 179.939 177.584 -0.105 0.000 1.181 4094 A CA 1.713 53.611 52.037 -0.231 0.000 0.623 4094 A CB -0.940 17.804 19.000 -0.427 0.000 0.818 4094 A HN 0.282 nan 8.150 nan 0.000 0.443 4095 V N -0.426 119.458 119.914 -0.050 0.000 2.295 4095 V HA -0.275 3.845 4.120 -0.001 0.000 0.246 4095 V C 2.751 178.838 176.094 -0.013 0.000 1.049 4095 V CA 2.381 64.663 62.300 -0.029 0.000 1.024 4095 V CB -0.716 31.103 31.823 -0.006 0.000 0.648 4095 V HN 0.626 nan 8.190 nan 0.000 0.447 4096 Q N -0.132 119.671 119.800 0.005 0.000 2.119 4096 Q HA -0.177 4.163 4.340 -0.001 0.000 0.201 4096 Q C 1.832 177.846 176.000 0.023 0.000 0.972 4096 Q CA 1.670 57.480 55.803 0.011 0.000 0.847 4096 Q CB -0.381 28.366 28.738 0.014 0.000 0.903 4096 Q HN 0.620 nan 8.270 nan 0.000 0.433 4097 D N -0.732 119.698 120.400 0.050 0.000 2.178 4097 D HA -0.070 4.570 4.640 -0.001 0.000 0.202 4097 D C 1.484 177.801 176.300 0.028 0.000 0.974 4097 D CA 1.199 55.240 54.000 0.068 0.000 0.841 4097 D CB -0.207 40.692 40.800 0.166 0.000 0.953 4097 D HN 0.346 nan 8.370 nan 0.000 0.478 4098 A N 0.357 123.175 122.820 -0.003 0.000 1.933 4098 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 4098 A C 2.450 180.028 177.584 -0.010 0.000 1.175 4098 A CA 1.049 53.075 52.037 -0.018 0.000 0.628 4098 A CB -0.571 18.406 19.000 -0.038 0.000 0.814 4098 A HN 0.147 nan 8.150 nan 0.000 0.444 4099 V N -0.247 119.662 119.914 -0.008 0.000 2.323 4099 V HA -0.193 3.927 4.120 -0.001 0.000 0.244 4099 V C 3.058 179.151 176.094 -0.002 0.000 1.041 4099 V CA 1.773 64.067 62.300 -0.009 0.000 1.025 4099 V CB -1.222 30.593 31.823 -0.013 0.000 0.656 4099 V HN 0.595 nan 8.190 nan 0.000 0.451 4100 A N -0.121 122.702 122.820 0.005 0.000 1.908 4100 A HA -0.260 4.060 4.320 -0.001 0.000 0.218 4100 A C 2.049 179.638 177.584 0.009 0.000 1.181 4100 A CA 1.996 54.038 52.037 0.009 0.000 0.627 4100 A CB -0.470 18.540 19.000 0.018 0.000 0.818 4100 A HN 0.652 nan 8.150 nan 0.000 0.445 4101 E N -1.648 118.558 120.200 0.010 0.000 2.502 4101 E HA 0.272 4.621 4.350 -0.001 0.000 0.194 4101 E C 1.132 177.733 176.600 0.003 0.000 1.062 4101 E CA 0.271 56.677 56.400 0.009 0.000 0.867 4101 E CB -0.113 29.595 29.700 0.014 0.000 0.888 4101 E HN 0.764 nan 8.360 nan 0.000 0.510 4102 G N 1.129 109.928 108.800 -0.001 0.000 2.159 4102 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.256 4102 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.256 4102 G C 0.890 175.786 174.900 -0.006 0.000 0.977 4102 G CA 0.413 45.510 45.100 -0.004 0.000 0.652 4102 G HN 0.326 nan 8.290 nan 0.000 0.531 4103 I N -0.030 120.535 120.570 -0.008 0.000 2.252 4103 I HA 0.100 4.270 4.170 -0.001 0.000 0.245 4103 I C 1.359 177.468 176.117 -0.012 0.000 1.102 4103 I CA 1.134 62.427 61.300 -0.011 0.000 1.385 4103 I CB -0.038 37.953 38.000 -0.016 0.000 1.064 4103 I HN 0.185 nan 8.210 nan 0.000 0.414 4104 I N 1.986 122.547 120.570 -0.014 0.000 2.359 4104 I HA 0.251 4.420 4.170 -0.001 0.000 0.284 4104 I C -2.318 173.789 176.117 -0.017 0.000 1.018 4104 I CA -2.052 59.237 61.300 -0.017 0.000 1.173 4104 I CB 1.170 39.157 38.000 -0.022 0.000 1.326 4104 I HN -0.253 nan 8.210 nan 0.000 0.462 4105 P HA -0.051 nan 4.420 nan 0.000 0.264 4105 P C 0.525 177.813 177.300 -0.019 0.000 1.183 4105 P CA 0.176 63.268 63.100 -0.014 0.000 0.763 4105 P CB 0.876 32.568 31.700 -0.013 0.000 0.807 4106 A N 4.227 127.038 122.820 -0.016 0.000 1.940 4106 A HA -0.202 4.118 4.320 -0.001 0.000 0.219 4106 A C 1.562 179.133 177.584 -0.022 0.000 1.176 4106 A CA 1.971 53.997 52.037 -0.018 0.000 0.631 4106 A CB -1.022 17.970 19.000 -0.013 0.000 0.814 4106 A HN 0.646 nan 8.150 nan 0.000 0.446 4107 D N -0.891 119.498 120.400 -0.019 0.000 2.336 4107 D HA -0.014 4.626 4.640 -0.001 0.000 0.229 4107 D C 0.939 177.224 176.300 -0.026 0.000 1.061 4107 D CA 0.677 54.664 54.000 -0.020 0.000 0.875 4107 D CB -0.159 40.632 40.800 -0.014 0.000 0.904 4107 D HN 0.648 nan 8.370 nan 0.000 0.525 4108 E N -0.574 119.607 120.200 -0.031 0.000 2.508 4108 E HA 0.250 4.599 4.350 -0.001 0.000 0.217 4108 E C 1.808 178.371 176.600 -0.061 0.000 0.896 4108 E CA 0.234 56.610 56.400 -0.039 0.000 1.118 4108 E CB 0.555 30.238 29.700 -0.029 0.000 1.133 4108 E HN 0.236 nan 8.360 nan 0.000 0.526 4109 A N 1.679 124.463 122.820 -0.060 0.000 2.032 4109 A HA -0.209 4.111 4.320 -0.001 0.000 0.221 4109 A C 1.523 179.037 177.584 -0.117 0.000 1.165 4109 A CA 1.519 53.508 52.037 -0.079 0.000 0.645 4109 A CB -0.232 18.734 19.000 -0.057 0.000 0.807 4109 A HN 0.089 nan 8.150 nan 0.000 0.453 4110 D N -0.291 120.046 120.400 -0.105 0.000 2.340 4110 D HA 0.016 4.656 4.640 -0.001 0.000 0.220 4110 D C -0.174 176.022 176.300 -0.173 0.000 1.039 4110 D CA 0.446 54.369 54.000 -0.128 0.000 0.866 4110 D CB 0.129 40.880 40.800 -0.081 0.000 0.913 4110 D HN 0.423 nan 8.370 nan 0.000 0.523 4111 D N 0.459 120.757 120.400 -0.171 0.000 2.673 4111 D HA 0.194 4.834 4.640 -0.001 0.000 0.278 4111 D C 0.282 176.463 176.300 -0.198 0.000 1.393 4111 D CA -0.020 53.879 54.000 -0.169 0.000 0.805 4111 D CB 1.509 42.267 40.800 -0.070 0.000 1.110 4111 D HN 0.113 nan 8.370 nan 0.000 0.476 4112 L N -0.073 120.958 121.223 -0.320 0.000 2.301 4112 L HA 0.515 4.855 4.340 -0.001 0.000 0.264 4112 L C -1.165 175.392 176.870 -0.523 0.000 1.016 4112 L CA -1.002 53.690 54.840 -0.246 0.000 0.821 4112 L CB 1.896 43.883 42.059 -0.119 0.000 1.346 4112 L HN -0.151 nan 8.230 nan 0.000 0.429 4113 Y N 0.069 120.302 120.300 -0.111 0.000 2.477 4113 Y HA 0.625 5.175 4.550 -0.000 0.000 0.347 4113 Y C -0.523 175.371 175.900 -0.010 0.000 0.981 4113 Y CA -0.859 57.144 58.100 -0.162 0.000 1.033 4113 Y CB 2.334 40.663 38.460 -0.218 0.000 1.245 4113 Y HN 0.038 nan 8.280 nan 0.000 0.455 4114 V N 4.658 124.687 119.914 0.192 0.000 2.540 4114 V HA 0.509 4.629 4.120 -0.001 0.000 0.302 4114 V C -0.714 175.568 176.094 0.313 0.000 1.035 4114 V CA -0.960 61.459 62.300 0.199 0.000 0.873 4114 V CB 1.898 33.790 31.823 0.116 0.000 0.992 4114 V HN 0.552 nan 8.190 nan 0.000 0.428 4115 L N 4.853 126.254 121.223 0.296 0.000 2.325 4115 L HA 0.730 5.070 4.340 -0.001 0.000 0.281 4115 L C -0.921 176.124 176.870 0.292 0.000 1.004 4115 L CA -0.756 54.331 54.840 0.411 0.000 0.823 4115 L CB 1.946 44.258 42.059 0.421 0.000 1.236 4115 L HN 0.364 nan 8.230 nan 0.000 0.415 4116 V N 1.820 121.794 119.914 0.099 0.000 2.409 4116 V HA 0.524 4.644 4.120 -0.001 0.000 0.290 4116 V C 0.496 175.990 176.094 -1.002 0.000 1.017 4116 V CA -0.556 61.596 62.300 -0.247 0.000 0.841 4116 V CB 1.627 33.376 31.823 -0.124 0.000 1.003 4116 V HN 0.860 nan 8.190 nan 0.000 0.426 4117 G N 3.659 111.911 108.800 -0.914 0.000 2.325 4117 G HA2 0.568 4.528 3.960 -0.001 0.000 0.298 4117 G HA3 0.568 4.528 3.960 -0.001 0.000 0.298 4117 G C -0.732 173.959 174.900 -0.348 0.000 1.134 4117 G CA -0.277 44.246 45.100 -0.961 0.000 0.876 4117 G HN 0.539 nan 8.290 nan 0.000 0.452 4118 V N 2.762 122.517 119.914 -0.264 0.000 2.555 4118 V HA 0.526 4.646 4.120 -0.001 0.000 0.302 4118 V C -0.787 175.338 176.094 0.052 0.000 1.038 4118 V CA -0.843 61.405 62.300 -0.087 0.000 0.887 4118 V CB 1.694 33.422 31.823 -0.158 0.000 0.991 4118 V HN 0.683 nan 8.190 nan 0.000 0.434 4119 F N 5.732 125.677 119.950 -0.008 0.000 2.444 4119 F HA 0.767 5.294 4.527 -0.001 0.000 0.342 4119 F C -0.506 175.326 175.800 0.054 0.000 1.121 4119 F CA -0.545 57.482 58.000 0.045 0.000 0.997 4119 F CB 0.973 40.035 39.000 0.103 0.000 1.130 4119 F HN 0.339 nan 8.300 nan 0.000 0.454 4120 I N 6.629 126.753 120.570 -0.744 0.000 2.503 4120 I HA 0.131 4.301 4.170 -0.001 0.000 0.282 4120 I C -0.501 175.179 176.117 -0.729 0.000 1.059 4120 I CA -0.738 60.222 61.300 -0.566 0.000 1.081 4120 I CB 1.173 39.013 38.000 -0.267 0.000 1.210 4120 I HN 0.613 nan 8.210 nan 0.000 0.450 4121 H N 6.864 125.449 119.070 -0.808 0.000 2.948 4121 H HA -0.064 4.491 4.556 -0.000 0.000 0.351 4121 H C 0.617 175.833 175.328 -0.186 0.000 1.079 4121 H CA 0.626 56.430 56.048 -0.407 0.000 1.407 4121 H CB 1.079 30.767 29.762 -0.124 0.000 1.373 4121 H HN 0.803 nan 8.280 nan 0.000 0.605 4122 W N 4.683 125.694 121.300 -0.481 0.000 2.721 4122 W HA -0.019 4.641 4.660 -0.000 0.000 0.245 4122 W C 0.073 176.617 176.519 0.042 0.000 1.276 4122 W CA 0.317 57.545 57.345 -0.197 0.000 1.342 4122 W CB -0.199 29.126 29.460 -0.225 0.000 1.135 4122 W HN 0.623 nan 8.180 nan 0.000 0.654 4123 E N 0.676 120.698 120.200 -0.296 0.000 2.481 4123 E HA 0.233 4.583 4.350 -0.001 0.000 0.198 4123 E C 0.970 177.464 176.600 -0.176 0.000 1.027 4123 E CA -0.206 55.938 56.400 -0.428 0.000 0.900 4123 E CB 0.477 29.803 29.700 -0.624 0.000 0.993 4123 E HN 0.095 nan 8.360 nan 0.000 0.482 4124 A N 0.916 123.694 122.820 -0.071 0.000 2.531 4124 A HA 0.303 4.623 4.320 -0.001 0.000 0.236 4124 A C 0.875 178.424 177.584 -0.058 0.000 1.062 4124 A CA 0.953 52.957 52.037 -0.054 0.000 0.760 4124 A CB 0.402 19.377 19.000 -0.041 0.000 0.995 4124 A HN 0.282 nan 8.150 nan 0.000 0.501 4125 A N 1.138 123.927 122.820 -0.052 0.000 2.010 4125 A HA 0.295 4.615 4.320 -0.001 0.000 0.193 4125 A C 0.500 178.058 177.584 -0.043 0.000 1.659 4125 A CA 0.563 52.572 52.037 -0.046 0.000 1.175 4125 A CB 0.104 19.073 19.000 -0.051 0.000 1.301 4125 A HN 0.696 nan 8.150 nan 0.000 0.448 4126 D N 1.169 121.541 120.400 -0.048 0.000 2.393 4126 D HA 0.233 4.873 4.640 -0.001 0.000 0.232 4126 D C -0.059 176.197 176.300 -0.074 0.000 1.192 4126 D CA -0.175 53.790 54.000 -0.059 0.000 0.882 4126 D CB 0.572 41.333 40.800 -0.065 0.000 1.038 4126 D HN 0.141 nan 8.370 nan 0.000 0.499 4127 D N 3.038 123.401 120.400 -0.062 0.000 2.158 4127 D HA -0.197 4.443 4.640 -0.001 0.000 0.197 4127 D C 1.761 178.012 176.300 -0.082 0.000 0.995 4127 D CA 1.374 55.338 54.000 -0.061 0.000 0.846 4127 D CB -0.007 40.764 40.800 -0.047 0.000 0.941 4127 D HN 0.573 nan 8.370 nan 0.000 0.456 4128 A N 0.851 123.613 122.820 -0.097 0.000 1.933 4128 A HA -0.210 4.110 4.320 -0.001 0.000 0.218 4128 A C 2.092 179.556 177.584 -0.200 0.000 1.175 4128 A CA 1.473 53.438 52.037 -0.119 0.000 0.628 4128 A CB -0.302 18.634 19.000 -0.107 0.000 0.814 4128 A HN 0.162 nan 8.150 nan 0.000 0.444 4129 K N -0.584 119.655 120.400 -0.268 0.000 2.062 4129 K HA 0.063 4.382 4.320 -0.001 0.000 0.205 4129 K C 1.813 178.126 176.600 -0.479 0.000 1.051 4129 K CA 1.207 57.154 56.287 -0.567 0.000 0.941 4129 K CB -0.301 31.901 32.500 -0.495 0.000 0.719 4129 K HN 0.503 nan 8.250 nan 0.000 0.440 4130 I N 1.398 121.856 120.570 -0.187 0.000 2.163 4130 I HA -0.355 3.815 4.170 -0.001 0.000 0.243 4130 I C 2.840 178.939 176.117 -0.030 0.000 1.085 4130 I CA 1.440 62.708 61.300 -0.054 0.000 1.347 4130 I CB -0.258 37.719 38.000 -0.039 0.000 1.044 4130 I HN 0.291 nan 8.210 nan 0.000 0.408 4131 Q N 1.286 121.057 119.800 -0.048 0.000 2.050 4131 Q HA -0.283 4.056 4.340 -0.001 0.000 0.202 4131 Q C 2.287 178.310 176.000 0.038 0.000 0.980 4131 Q CA 1.940 57.751 55.803 0.013 0.000 0.840 4131 Q CB -0.032 28.716 28.738 0.017 0.000 0.898 4131 Q HN 0.348 nan 8.270 nan 0.000 0.424 4132 K N -0.651 119.712 120.400 -0.060 0.000 2.025 4132 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 4132 K C 1.912 178.615 176.600 0.172 0.000 1.049 4132 K CA 1.415 57.700 56.287 -0.005 0.000 0.933 4132 K CB -0.274 32.140 32.500 -0.143 0.000 0.714 4132 K HN 0.379 nan 8.250 nan 0.000 0.438 4133 Y N 0.751 121.099 120.300 0.080 0.000 2.181 4133 Y HA -0.170 4.380 4.550 -0.001 0.000 0.288 4133 Y C 2.321 178.263 175.900 0.069 0.000 1.146 4133 Y CA 0.434 58.574 58.100 0.066 0.000 1.164 4133 Y CB -0.080 38.408 38.460 0.047 0.000 0.982 4133 Y HN 0.222 nan 8.280 nan 0.000 0.515 4134 N N -0.203 118.633 118.700 0.228 0.000 2.244 4134 N HA -0.204 4.535 4.740 -0.001 0.000 0.183 4134 N C 1.642 177.217 175.510 0.108 0.000 1.016 4134 N CA 1.176 54.308 53.050 0.136 0.000 0.866 4134 N CB -0.475 38.064 38.487 0.087 0.000 0.980 4134 N HN 0.421 nan 8.380 nan 0.000 0.430 4135 Y N 2.109 122.433 120.300 0.040 0.000 2.145 4135 Y HA -0.133 4.417 4.550 -0.000 0.000 0.286 4135 Y C 2.163 178.080 175.900 0.028 0.000 1.145 4135 Y CA 1.627 59.735 58.100 0.015 0.000 1.148 4135 Y CB -0.170 38.292 38.460 0.003 0.000 0.981 4135 Y HN 0.046 nan 8.280 nan 0.000 0.507 4136 E N 0.005 120.274 120.200 0.116 0.000 2.072 4136 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 4136 E C 2.344 178.914 176.600 -0.050 0.000 0.985 4136 E CA 0.934 57.351 56.400 0.029 0.000 0.801 4136 E CB -0.300 29.506 29.700 0.177 0.000 0.750 4136 E HN 0.584 nan 8.360 nan 0.000 0.452 4137 A N 0.678 123.499 122.820 0.001 0.000 1.930 4137 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 4137 A C 2.335 179.892 177.584 -0.045 0.000 1.175 4137 A CA 1.661 53.689 52.037 -0.014 0.000 0.627 4137 A CB -0.708 18.309 19.000 0.029 0.000 0.815 4137 A HN 0.156 nan 8.150 nan 0.000 0.443 4138 T N -0.475 114.034 114.554 -0.075 0.000 2.777 4138 T HA -0.116 4.233 4.350 -0.001 0.000 0.266 4138 T C 1.997 176.612 174.700 -0.141 0.000 1.040 4138 T CA 1.656 63.699 62.100 -0.095 0.000 1.141 4138 T CB -0.129 68.676 68.868 -0.104 0.000 0.868 4138 T HN 0.534 nan 8.240 nan 0.000 0.444 4139 K N 0.478 120.730 120.400 -0.247 0.000 2.097 4139 K HA 0.083 4.402 4.320 -0.001 0.000 0.205 4139 K C 2.248 178.769 176.600 -0.131 0.000 1.050 4139 K CA 0.765 56.905 56.287 -0.245 0.000 0.938 4139 K CB -0.222 32.036 32.500 -0.404 0.000 0.718 4139 K HN 0.262 nan 8.250 nan 0.000 0.442 4140 L N 0.407 121.567 121.223 -0.104 0.000 2.056 4140 L HA -0.176 4.163 4.340 -0.001 0.000 0.207 4140 L C 2.178 179.022 176.870 -0.043 0.000 1.078 4140 L CA 1.195 55.998 54.840 -0.061 0.000 0.749 4140 L CB -0.169 41.859 42.059 -0.051 0.000 0.901 4140 L HN 0.197 nan 8.230 nan 0.000 0.433 4141 S N -0.030 115.647 115.700 -0.038 0.000 2.382 4141 S HA -0.139 4.331 4.470 -0.001 0.000 0.228 4141 S C 1.852 176.444 174.600 -0.014 0.000 1.027 4141 S CA 1.150 59.342 58.200 -0.014 0.000 0.991 4141 S CB -0.193 63.007 63.200 0.000 0.000 0.823 4141 S HN 0.317 nan 8.310 nan 0.000 0.469 4142 I N 1.254 121.805 120.570 -0.031 0.000 2.202 4142 I HA -0.204 3.965 4.170 -0.001 0.000 0.242 4142 I C 2.775 178.880 176.117 -0.021 0.000 1.091 4142 I CA 1.230 62.516 61.300 -0.025 0.000 1.368 4142 I CB -0.351 37.623 38.000 -0.043 0.000 1.058 4142 I HN 0.253 nan 8.210 nan 0.000 0.410 4143 Q N 1.391 121.173 119.800 -0.031 0.000 2.096 4143 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 4143 Q C 2.200 178.192 176.000 -0.014 0.000 0.982 4143 Q CA 1.843 57.632 55.803 -0.024 0.000 0.850 4143 Q CB -0.122 28.598 28.738 -0.029 0.000 0.901 4143 Q HN 0.315 nan 8.270 nan 0.000 0.422 4144 R N -0.545 119.947 120.500 -0.013 0.000 2.062 4144 R HA -0.019 4.321 4.340 -0.001 0.000 0.231 4144 R C 2.357 178.657 176.300 0.001 0.000 1.136 4144 R CA 1.242 57.339 56.100 -0.006 0.000 0.948 4144 R CB -0.648 29.649 30.300 -0.005 0.000 0.845 4144 R HN 0.349 nan 8.270 nan 0.000 0.430 4145 A N 0.706 123.529 122.820 0.005 0.000 1.908 4145 A HA -0.145 4.175 4.320 -0.001 0.000 0.218 4145 A C 2.340 179.930 177.584 0.011 0.000 1.181 4145 A CA 1.529 53.574 52.037 0.013 0.000 0.627 4145 A CB -0.733 18.279 19.000 0.021 0.000 0.818 4145 A HN 0.153 nan 8.150 nan 0.000 0.445 4146 V N 0.887 120.804 119.914 0.005 0.000 2.568 4146 V HA -0.201 3.919 4.120 -0.001 0.000 0.253 4146 V C 1.448 177.544 176.094 0.003 0.000 1.072 4146 V CA 2.058 64.360 62.300 0.003 0.000 1.084 4146 V CB -0.721 31.100 31.823 -0.003 0.000 0.676 4146 V HN 0.584 nan 8.190 nan 0.000 0.469 4147 N N -0.356 118.345 118.700 0.002 0.000 2.230 4147 N HA 0.158 4.898 4.740 -0.001 0.000 0.202 4147 N C 1.367 176.879 175.510 0.004 0.000 1.119 4147 N CA 0.850 53.901 53.050 0.002 0.000 0.851 4147 N CB 0.876 39.363 38.487 -0.001 0.000 0.990 4147 N HN 0.483 nan 8.380 nan 0.000 0.497 4148 G N 1.249 110.053 108.800 0.007 0.000 2.249 4148 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.273 4148 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.273 4148 G C -0.221 174.683 174.900 0.007 0.000 1.036 4148 G CA 0.242 45.347 45.100 0.009 0.000 0.824 4148 G HN 0.311 nan 8.290 nan 0.000 0.504 4149 E N 0.448 120.651 120.200 0.005 0.000 2.222 4149 E HA 0.436 4.786 4.350 -0.001 0.000 0.272 4149 E C -2.378 174.224 176.600 0.003 0.000 0.982 4149 E CA -1.945 54.456 56.400 0.002 0.000 0.842 4149 E CB 1.928 31.627 29.700 -0.002 0.000 1.144 4149 E HN 0.230 nan 8.360 nan 0.000 0.397 4150 P HA 0.119 nan 4.420 nan 0.000 0.280 4150 P C -0.321 176.981 177.300 0.003 0.000 1.244 4150 P CA -0.420 62.680 63.100 -0.000 0.000 0.784 4150 P CB 0.807 32.505 31.700 -0.003 0.000 0.913 4151 K N 1.957 122.358 120.400 0.002 0.000 2.380 4151 K HA 0.116 4.436 4.320 -0.001 0.000 0.267 4151 K C 1.621 178.223 176.600 0.004 0.000 0.990 4151 K CA 0.081 56.370 56.287 0.003 0.000 0.946 4151 K CB 0.201 32.702 32.500 0.002 0.000 0.937 4151 K HN 0.498 nan 8.250 nan 0.000 0.491 4152 A N 1.951 124.774 122.820 0.005 0.000 1.908 4152 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 4152 A C 2.165 179.752 177.584 0.004 0.000 1.181 4152 A CA 2.528 54.569 52.037 0.005 0.000 0.627 4152 A CB -0.731 18.272 19.000 0.006 0.000 0.818 4152 A HN 0.798 nan 8.150 nan 0.000 0.445 4153 S N -0.371 115.331 115.700 0.003 0.000 2.400 4153 S HA -0.131 4.339 4.470 -0.001 0.000 0.232 4153 S C 1.715 176.316 174.600 0.001 0.000 1.025 4153 S CA 1.469 59.670 58.200 0.002 0.000 0.993 4153 S CB -0.941 62.260 63.200 0.001 0.000 0.808 4153 S HN 0.272 nan 8.310 nan 0.000 0.478 4154 V N 1.747 121.661 119.914 0.000 0.000 2.358 4154 V HA -0.107 4.013 4.120 -0.001 0.000 0.246 4154 V C 2.656 178.749 176.094 -0.002 0.000 1.047 4154 V CA 1.542 63.840 62.300 -0.002 0.000 1.035 4154 V CB -0.756 31.065 31.823 -0.003 0.000 0.658 4154 V HN 0.470 nan 8.190 nan 0.000 0.452 4155 V N -0.163 119.752 119.914 0.000 0.000 2.358 4155 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 4155 V C 2.558 178.654 176.094 0.002 0.000 1.047 4155 V CA 2.473 64.774 62.300 0.001 0.000 1.035 4155 V CB -1.207 30.618 31.823 0.005 0.000 0.658 4155 V HN 0.593 nan 8.190 nan 0.000 0.452 4156 T N -0.230 114.326 114.554 0.003 0.000 2.684 4156 T HA -0.243 4.107 4.350 -0.001 0.000 0.267 4156 T C 1.835 176.537 174.700 0.002 0.000 1.036 4156 T CA 1.855 63.957 62.100 0.003 0.000 1.148 4156 T CB -0.292 68.578 68.868 0.003 0.000 0.863 4156 T HN 0.581 nan 8.240 nan 0.000 0.436 4157 E N 1.058 121.259 120.200 0.000 0.000 2.118 4157 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 4157 E C 2.101 178.700 176.600 -0.002 0.000 0.992 4157 E CA 1.102 57.501 56.400 -0.001 0.000 0.804 4157 E CB -0.074 29.625 29.700 -0.002 0.000 0.741 4157 E HN 0.708 nan 8.360 nan 0.000 0.458 4158 Q N 0.406 120.204 119.800 -0.003 0.000 2.188 4158 Q HA 0.118 4.457 4.340 -0.001 0.000 0.212 4158 Q C 1.498 177.496 176.000 -0.003 0.000 0.846 4158 Q CA -0.286 55.514 55.803 -0.005 0.000 0.989 4158 Q CB 0.185 28.918 28.738 -0.008 0.000 1.114 4158 Q HN 0.140 nan 8.270 nan 0.000 0.488 4159 R N 0.943 121.444 120.500 0.001 0.000 2.096 4159 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 4159 R C 1.300 177.603 176.300 0.006 0.000 1.127 4159 R CA 0.847 56.950 56.100 0.005 0.000 0.968 4159 R CB -0.298 30.007 30.300 0.008 0.000 0.861 4159 R HN 0.007 nan 8.270 nan 0.000 0.440 4160 K N 1.186 121.588 120.400 0.004 0.000 2.365 4160 K HA -0.001 4.318 4.320 -0.001 0.000 0.199 4160 K C 1.833 178.434 176.600 0.002 0.000 1.045 4160 K CA 1.370 57.659 56.287 0.004 0.000 0.962 4160 K CB 0.240 32.741 32.500 0.003 0.000 0.759 4160 K HN 0.438 nan 8.250 nan 0.000 0.469 4161 S N -0.551 115.148 115.700 -0.002 0.000 2.524 4161 S HA 0.269 4.739 4.470 -0.001 0.000 0.215 4161 S C 0.840 175.435 174.600 -0.009 0.000 0.986 4161 S CA -0.449 57.748 58.200 -0.006 0.000 0.911 4161 S CB 0.247 63.442 63.200 -0.009 0.000 0.805 4161 S HN 0.149 nan 8.310 nan 0.000 0.501 4162 A N 1.583 124.399 122.820 -0.007 0.000 2.371 4162 A HA 0.596 4.916 4.320 -0.001 0.000 0.257 4162 A C 0.063 177.644 177.584 -0.005 0.000 1.089 4162 A CA -0.178 51.851 52.037 -0.014 0.000 0.794 4162 A CB 0.227 19.220 19.000 -0.012 0.000 1.029 4162 A HN 0.290 nan 8.150 nan 0.000 0.488 4163 T N 1.664 116.206 114.554 -0.021 0.000 2.864 4163 T HA 0.310 4.659 4.350 -0.001 0.000 0.299 4163 T C -0.592 174.100 174.700 -0.014 0.000 1.011 4163 T CA -0.067 62.029 62.100 -0.007 0.000 0.975 4163 T CB 0.262 69.117 68.868 -0.022 0.000 0.962 4163 T HN 0.727 nan 8.240 nan 0.000 0.448 4164 H N 5.915 124.948 119.070 -0.062 0.000 2.742 4164 H HA 0.215 4.771 4.556 -0.001 0.000 0.302 4164 H C -1.071 174.181 175.328 -0.127 0.000 1.069 4164 H CA -2.037 53.956 56.048 -0.092 0.000 1.446 4164 H CB 1.196 30.938 29.762 -0.034 0.000 1.462 4164 H HN 0.303 nan 8.280 nan 0.000 0.499 4165 P HA -0.203 nan 4.420 nan 0.000 0.221 4165 P C 0.308 177.607 177.300 -0.002 0.000 1.145 4165 P CA 1.402 64.377 63.100 -0.208 0.000 0.795 4165 P CB 0.152 31.504 31.700 -0.580 0.000 0.775 4166 F N -0.980 119.193 119.950 0.371 0.000 2.682 4166 F HA 0.396 4.923 4.527 -0.001 0.000 0.308 4166 F C 1.554 177.320 175.800 -0.056 0.000 1.093 4166 F CA -1.006 57.068 58.000 0.123 0.000 1.244 4166 F CB 0.243 39.315 39.000 0.120 0.000 1.052 4166 F HN -0.141 nan 8.300 nan 0.000 0.573 4167 A N 0.673 123.534 122.820 0.070 0.000 2.346 4167 A HA 0.526 4.845 4.320 -0.001 0.000 0.252 4167 A C 1.448 179.049 177.584 0.029 0.000 1.089 4167 A CA 0.438 52.455 52.037 -0.033 0.000 0.797 4167 A CB 0.360 19.359 19.000 -0.003 0.000 1.047 4167 A HN 0.328 nan 8.150 nan 0.000 0.494 4168 A N 0.440 123.264 122.820 0.007 0.000 2.014 4168 A HA 0.181 4.500 4.320 -0.001 0.000 0.218 4168 A C 0.986 178.583 177.584 0.022 0.000 1.163 4168 A CA 1.504 53.551 52.037 0.017 0.000 0.652 4168 A CB -0.363 18.640 19.000 0.006 0.000 0.808 4168 A HN 0.871 nan 8.150 nan 0.000 0.449 4169 N N 0.000 118.712 118.700 0.019 0.000 1.763 4169 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 4169 N CA 0.000 53.062 53.050 0.020 0.000 0.885 4169 N CB 0.000 38.496 38.487 0.015 0.000 1.341 4169 N HN 0.000 nan 8.380 nan 0.000 0.667