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 2p3v_1_D DATA FIRST_RESID 4001 DATA SEQUENCE MDRLDFSIKL LRKVGHLLMI HWGRVDNVEK KTGFKDIVTE IDREAQRMIV DATA SEQUENCE DEIRKFFPDE NIMAEEGIFE KGDRLWIIDP IDGTINFVHG LPNFSISLAY DATA SEQUENCE VENGEVKLGV VHAPALNETL YAEEGSGAFF NGERIRVSEN ASLEECVGST DATA SEQUENCE GSYVDFTGKF IERMEKRTRR IRILGSAALN AAYVGAGRVD FFVTWRINPW DATA SEQUENCE DIAAGLIIVK EAGGMVTDFS GKEANAFSKN FIFSNGLIHD EVVKVVNEVV DATA SEQUENCE EEIG 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 4001 M HA 0.000 nan 4.480 nan 0.000 0.227 4001 M C 0.000 176.308 176.300 0.014 0.000 1.140 4001 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 4001 M CB 0.000 32.608 32.600 0.013 0.000 1.302 4002 D N 0.736 121.159 120.400 0.038 0.000 2.230 4002 D HA -0.192 4.731 4.640 0.473 0.000 0.189 4002 D C 1.575 177.974 176.300 0.164 0.000 1.006 4002 D CA 2.514 56.567 54.000 0.087 0.000 0.853 4002 D CB 0.149 41.011 40.800 0.104 0.000 0.959 4002 D HN 0.473 nan 8.370 nan 0.000 0.449 4003 R N -0.859 119.699 120.500 0.097 0.000 2.092 4003 R HA -0.035 4.588 4.340 0.473 0.000 0.231 4003 R C 2.394 178.781 176.300 0.145 0.000 1.119 4003 R CA 0.833 56.977 56.100 0.073 0.000 0.970 4003 R CB -0.346 29.762 30.300 -0.320 0.000 0.864 4003 R HN 0.245 nan 8.270 nan 0.000 0.440 4004 L N 0.885 122.131 121.223 0.039 0.000 2.072 4004 L HA -0.107 4.517 4.340 0.473 0.000 0.205 4004 L C 1.688 178.512 176.870 -0.077 0.000 1.079 4004 L CA 1.927 56.758 54.840 -0.015 0.000 0.752 4004 L CB -0.334 41.700 42.059 -0.042 0.000 0.906 4004 L HN 0.027 nan 8.230 nan 0.000 0.436 4005 D N -1.311 119.057 120.400 -0.053 0.000 2.144 4005 D HA -0.282 4.642 4.640 0.473 0.000 0.200 4005 D C 2.037 178.308 176.300 -0.048 0.000 0.978 4005 D CA 1.299 55.240 54.000 -0.099 0.000 0.833 4005 D CB -0.228 40.532 40.800 -0.067 0.000 0.961 4005 D HN 0.420 nan 8.370 nan 0.000 0.470 4006 F N 0.362 120.265 119.950 -0.079 0.000 2.186 4006 F HA -0.082 4.728 4.527 0.471 0.000 0.299 4006 F C 2.203 177.969 175.800 -0.056 0.000 1.090 4006 F CA 1.257 59.208 58.000 -0.081 0.000 1.307 4006 F CB -0.158 38.853 39.000 0.018 0.000 1.019 4006 F HN -0.119 nan 8.300 nan 0.000 0.489 4007 S N 1.198 116.879 115.700 -0.032 0.000 2.371 4007 S HA -0.095 4.659 4.470 0.473 0.000 0.224 4007 S C 2.074 176.537 174.600 -0.228 0.000 1.029 4007 S CA 1.408 59.543 58.200 -0.109 0.000 0.978 4007 S CB -0.457 62.826 63.200 0.138 0.000 0.833 4007 S HN 0.405 nan 8.310 nan 0.000 0.466 4008 I N 1.734 122.160 120.570 -0.239 0.000 2.127 4008 I HA -0.267 4.186 4.170 0.473 0.000 0.241 4008 I C 2.421 178.344 176.117 -0.323 0.000 1.075 4008 I CA 1.377 62.496 61.300 -0.303 0.000 1.334 4008 I CB -0.363 37.392 38.000 -0.408 0.000 1.040 4008 I HN 0.237 nan 8.210 nan 0.000 0.405 4009 K N 0.241 120.457 120.400 -0.306 0.000 2.063 4009 K HA -0.224 4.380 4.320 0.473 0.000 0.208 4009 K C 2.094 178.489 176.600 -0.341 0.000 1.048 4009 K CA 1.321 57.434 56.287 -0.290 0.000 0.928 4009 K CB -0.385 31.965 32.500 -0.249 0.000 0.713 4009 K HN 0.136 nan 8.250 nan 0.000 0.442 4010 L N 1.575 122.518 121.223 -0.466 0.000 2.046 4010 L HA -0.143 4.481 4.340 0.473 0.000 0.208 4010 L C 1.880 178.564 176.870 -0.310 0.000 1.077 4010 L CA 1.573 56.136 54.840 -0.462 0.000 0.747 4010 L CB -0.392 41.237 42.059 -0.716 0.000 0.896 4010 L HN 0.151 nan 8.230 nan 0.000 0.432 4011 L N -1.161 119.882 121.223 -0.300 0.000 2.093 4011 L HA -0.154 4.470 4.340 0.473 0.000 0.208 4011 L C 2.694 179.336 176.870 -0.382 0.000 1.085 4011 L CA 1.005 55.696 54.840 -0.248 0.000 0.755 4011 L CB -0.533 41.416 42.059 -0.183 0.000 0.904 4011 L HN 0.254 nan 8.230 nan 0.000 0.435 4012 R N 0.138 120.301 120.500 -0.561 0.000 2.115 4012 R HA -0.170 4.454 4.340 0.473 0.000 0.230 4012 R C 2.293 178.353 176.300 -0.401 0.000 1.111 4012 R CA 1.120 56.835 56.100 -0.642 0.000 0.976 4012 R CB -0.106 29.909 30.300 -0.475 0.000 0.870 4012 R HN 0.290 nan 8.270 nan 0.000 0.445 4013 K N 0.643 120.900 120.400 -0.238 0.000 1.984 4013 K HA -0.087 4.516 4.320 0.473 0.000 0.209 4013 K C 1.892 178.451 176.600 -0.070 0.000 1.046 4013 K CA 1.283 57.521 56.287 -0.083 0.000 0.934 4013 K CB 0.061 32.513 32.500 -0.079 0.000 0.717 4013 K HN -0.043 nan 8.250 nan 0.000 0.438 4014 V N 1.137 120.997 119.914 -0.091 0.000 2.490 4014 V HA -0.178 4.225 4.120 0.473 0.000 0.250 4014 V C 2.377 178.459 176.094 -0.020 0.000 1.061 4014 V CA 1.986 64.265 62.300 -0.035 0.000 1.064 4014 V CB -1.008 30.788 31.823 -0.044 0.000 0.670 4014 V HN 0.626 nan 8.190 nan 0.000 0.461 4015 G N -0.515 108.232 108.800 -0.088 0.000 2.469 4015 G HA2 -0.284 3.959 3.960 0.473 0.000 0.220 4015 G HA3 -0.284 3.959 3.960 0.473 0.000 0.220 4015 G C 1.330 176.210 174.900 -0.034 0.000 1.136 4015 G CA 1.023 46.092 45.100 -0.053 0.000 0.759 4015 G HN 0.608 nan 8.290 nan 0.000 0.562 4016 H N -0.474 118.661 119.070 0.109 0.000 2.462 4016 H HA 0.049 4.889 4.556 0.473 0.000 0.292 4016 H C 2.456 177.856 175.328 0.120 0.000 1.049 4016 H CA 0.994 57.106 56.048 0.107 0.000 1.334 4016 H CB -0.265 29.539 29.762 0.070 0.000 1.404 4016 H HN 0.368 nan 8.280 nan 0.000 0.544 4017 L N 0.682 122.028 121.223 0.204 0.000 2.056 4017 L HA -0.107 4.517 4.340 0.473 0.000 0.207 4017 L C 2.187 179.214 176.870 0.260 0.000 1.078 4017 L CA 1.119 56.075 54.840 0.194 0.000 0.749 4017 L CB -0.488 41.659 42.059 0.146 0.000 0.901 4017 L HN 0.089 nan 8.230 nan 0.000 0.433 4018 L N -1.408 119.961 121.223 0.244 0.000 2.046 4018 L HA -0.211 4.412 4.340 0.473 0.000 0.208 4018 L C 2.594 179.773 176.870 0.515 0.000 1.077 4018 L CA 0.957 56.000 54.840 0.337 0.000 0.747 4018 L CB -0.684 41.527 42.059 0.254 0.000 0.896 4018 L HN 0.325 nan 8.230 nan 0.000 0.432 4019 M N -0.207 119.640 119.600 0.411 0.000 2.149 4019 M HA -0.211 4.552 4.480 0.473 0.000 0.261 4019 M C 2.373 178.860 176.300 0.311 0.000 1.064 4019 M CA 1.752 57.307 55.300 0.426 0.000 1.102 4019 M CB -0.939 31.866 32.600 0.342 0.000 1.369 4019 M HN 0.233 nan 8.290 nan 0.000 0.408 4020 I N -0.654 120.008 120.570 0.153 0.000 2.194 4020 I HA -0.342 4.111 4.170 0.473 0.000 0.246 4020 I C 1.986 177.961 176.117 -0.237 0.000 1.093 4020 I CA 1.359 62.594 61.300 -0.107 0.000 1.355 4020 I CB -0.580 37.229 38.000 -0.319 0.000 1.046 4020 I HN 0.389 nan 8.210 nan 0.000 0.413 4021 H N -2.239 116.973 119.070 0.237 0.000 2.652 4021 H HA 0.020 4.859 4.556 0.473 0.000 0.274 4021 H C 0.136 175.465 175.328 0.002 0.000 1.021 4021 H CA -0.533 55.613 56.048 0.163 0.000 1.187 4021 H CB -0.141 29.767 29.762 0.243 0.000 1.505 4021 H HN 0.306 nan 8.280 nan 0.000 0.530 4022 W N 3.153 124.400 121.300 -0.088 0.000 2.417 4022 W HA 0.210 5.154 4.660 0.473 0.000 0.332 4022 W C 1.192 177.469 176.519 -0.403 0.000 1.413 4022 W CA 1.357 58.398 57.345 -0.506 0.000 1.299 4022 W CB -0.168 29.254 29.460 -0.063 0.000 1.304 4022 W HN 0.469 nan 8.180 nan 0.000 0.565 4023 G N 4.736 113.074 108.800 -0.770 0.000 2.196 4023 G HA2 -0.307 3.937 3.960 0.473 0.000 0.268 4023 G HA3 -0.307 3.937 3.960 0.473 0.000 0.268 4023 G C 0.698 175.364 174.900 -0.390 0.000 0.975 4023 G CA 0.154 44.862 45.100 -0.654 0.000 0.648 4023 G HN 0.489 nan 8.290 nan 0.000 0.538 4024 R N 0.081 120.416 120.500 -0.275 0.000 3.256 4024 R HA 0.510 5.134 4.340 0.473 0.000 0.263 4024 R C 0.122 176.391 176.300 -0.052 0.000 1.388 4024 R CA -0.122 55.903 56.100 -0.126 0.000 1.580 4024 R CB 0.668 30.943 30.300 -0.042 0.000 1.255 4024 R HN 0.386 nan 8.270 nan 0.000 0.640 4025 V N 1.361 121.218 119.914 -0.095 0.000 3.098 4025 V HA -0.029 4.375 4.120 0.473 0.000 0.416 4025 V C -0.062 175.976 176.094 -0.093 0.000 1.449 4025 V CA -0.992 61.286 62.300 -0.036 0.000 1.486 4025 V CB 0.423 32.255 31.823 0.015 0.000 1.277 4025 V HN 0.479 nan 8.190 nan 0.000 0.623 4026 D N 0.163 120.500 120.400 -0.105 0.000 2.351 4026 D HA -0.194 4.730 4.640 0.473 0.000 0.232 4026 D C 1.196 177.424 176.300 -0.121 0.000 1.275 4026 D CA 0.625 54.550 54.000 -0.124 0.000 0.882 4026 D CB 0.550 41.294 40.800 -0.094 0.000 1.221 4026 D HN 0.190 nan 8.370 nan 0.000 0.485 4027 N N -0.758 117.866 118.700 -0.127 0.000 2.272 4027 N HA -0.196 4.827 4.740 0.473 0.000 0.185 4027 N C 1.609 177.076 175.510 -0.072 0.000 1.014 4027 N CA 1.866 54.846 53.050 -0.117 0.000 0.870 4027 N CB -0.189 38.235 38.487 -0.104 0.000 0.975 4027 N HN 0.429 nan 8.380 nan 0.000 0.433 4028 V N -2.603 117.280 119.914 -0.052 0.000 2.626 4028 V HA 0.051 4.455 4.120 0.473 0.000 0.252 4028 V C 0.902 176.989 176.094 -0.012 0.000 1.067 4028 V CA 1.491 63.774 62.300 -0.028 0.000 1.081 4028 V CB -0.327 31.482 31.823 -0.022 0.000 0.686 4028 V HN 0.149 nan 8.190 nan 0.000 0.468 4029 E N 0.110 120.305 120.200 -0.009 0.000 2.651 4029 E HA 0.197 4.830 4.350 0.473 0.000 0.208 4029 E C 1.328 177.957 176.600 0.049 0.000 0.997 4029 E CA 0.101 56.514 56.400 0.022 0.000 1.020 4029 E CB 1.000 30.717 29.700 0.029 0.000 1.052 4029 E HN 0.780 nan 8.360 nan 0.000 0.465 4030 K N 0.884 121.284 120.400 -0.000 0.000 2.370 4030 K HA 0.120 4.724 4.320 0.473 0.000 0.194 4030 K C 1.578 178.189 176.600 0.018 0.000 1.070 4030 K CA 0.220 56.483 56.287 -0.040 0.000 0.998 4030 K CB 0.510 32.855 32.500 -0.257 0.000 0.911 4030 K HN -0.184 nan 8.250 nan 0.000 0.533 4031 K N 1.155 121.561 120.400 0.010 0.000 2.387 4031 K HA 0.034 4.638 4.320 0.473 0.000 0.198 4031 K C -0.248 176.381 176.600 0.048 0.000 1.022 4031 K CA 0.645 56.947 56.287 0.024 0.000 1.128 4031 K CB 0.610 33.109 32.500 -0.002 0.000 0.853 4031 K HN 0.172 nan 8.250 nan 0.000 0.523 4032 T N -2.701 111.894 114.554 0.068 0.000 3.533 4032 T HA 0.298 4.931 4.350 0.473 0.000 0.275 4032 T C 0.178 174.925 174.700 0.079 0.000 1.000 4032 T CA -0.177 61.959 62.100 0.060 0.000 1.015 4032 T CB 0.728 69.620 68.868 0.040 0.000 1.153 4032 T HN 0.159 nan 8.240 nan 0.000 0.504 4033 G N 2.124 110.995 108.800 0.118 0.000 2.636 4033 G HA2 -0.180 4.064 3.960 0.473 0.000 0.261 4033 G HA3 -0.180 4.064 3.960 0.473 0.000 0.261 4033 G C -0.032 174.935 174.900 0.111 0.000 1.018 4033 G CA -0.077 45.078 45.100 0.092 0.000 1.308 4033 G HN 0.884 nan 8.290 nan 0.000 0.514 4034 F N 0.026 119.972 119.950 -0.007 0.000 2.473 4034 F HA 0.331 5.142 4.527 0.473 0.000 0.294 4034 F C 1.945 177.747 175.800 0.003 0.000 1.103 4034 F CA 0.735 58.728 58.000 -0.011 0.000 1.442 4034 F CB -0.173 38.811 39.000 -0.027 0.000 1.097 4034 F HN 0.317 nan 8.300 nan 0.000 0.547 4035 K N 0.391 120.233 120.400 -0.929 0.000 2.439 4035 K HA -0.088 4.515 4.320 0.473 0.000 0.197 4035 K C 0.993 177.430 176.600 -0.272 0.000 1.041 4035 K CA 1.090 56.970 56.287 -0.679 0.000 0.970 4035 K CB -0.223 31.885 32.500 -0.653 0.000 0.773 4035 K HN 0.256 nan 8.250 nan 0.000 0.479 4036 D N 0.982 121.274 120.400 -0.181 0.000 2.216 4036 D HA -0.030 4.894 4.640 0.473 0.000 0.208 4036 D C 1.697 177.963 176.300 -0.056 0.000 0.960 4036 D CA 0.471 54.417 54.000 -0.089 0.000 0.861 4036 D CB 0.129 40.896 40.800 -0.055 0.000 0.985 4036 D HN 0.120 nan 8.370 nan 0.000 0.493 4037 I N 0.601 121.151 120.570 -0.033 0.000 2.394 4037 I HA -0.193 4.260 4.170 0.473 0.000 0.251 4037 I C 1.580 177.687 176.117 -0.018 0.000 1.136 4037 I CA 0.831 62.119 61.300 -0.019 0.000 1.425 4037 I CB 0.283 38.294 38.000 0.018 0.000 1.079 4037 I HN -0.198 nan 8.210 nan 0.000 0.425 4038 V N 0.401 120.319 119.914 0.007 0.000 2.970 4038 V HA -0.168 4.235 4.120 0.473 0.000 0.260 4038 V C 2.211 178.298 176.094 -0.013 0.000 1.100 4038 V CA 1.947 64.278 62.300 0.052 0.000 1.122 4038 V CB -0.875 31.001 31.823 0.088 0.000 0.721 4038 V HN 0.448 nan 8.190 nan 0.000 0.483 4039 T N -0.330 114.200 114.554 -0.040 0.000 3.043 4039 T HA -0.030 4.604 4.350 0.473 0.000 0.263 4039 T C 1.702 176.378 174.700 -0.041 0.000 1.094 4039 T CA 0.791 62.865 62.100 -0.043 0.000 1.127 4039 T CB 0.013 68.853 68.868 -0.047 0.000 0.905 4039 T HN 0.616 nan 8.240 nan 0.000 0.490 4040 E N 0.921 121.093 120.200 -0.047 0.000 2.076 4040 E HA -0.005 4.628 4.350 0.473 0.000 0.190 4040 E C 2.004 178.569 176.600 -0.059 0.000 0.979 4040 E CA 0.624 56.994 56.400 -0.051 0.000 0.807 4040 E CB -0.036 29.626 29.700 -0.062 0.000 0.761 4040 E HN 0.326 nan 8.360 nan 0.000 0.454 4041 I N 2.201 122.724 120.570 -0.077 0.000 2.179 4041 I HA -0.255 4.199 4.170 0.473 0.000 0.242 4041 I C 2.299 178.382 176.117 -0.057 0.000 1.088 4041 I CA 1.387 62.648 61.300 -0.066 0.000 1.357 4041 I CB -1.203 36.777 38.000 -0.032 0.000 1.051 4041 I HN 0.153 nan 8.210 nan 0.000 0.409 4042 D N 1.242 121.599 120.400 -0.072 0.000 2.092 4042 D HA -0.207 4.716 4.640 0.473 0.000 0.193 4042 D C 2.329 178.604 176.300 -0.043 0.000 0.994 4042 D CA 1.433 55.390 54.000 -0.071 0.000 0.828 4042 D CB 0.086 40.847 40.800 -0.064 0.000 0.963 4042 D HN 0.264 nan 8.370 nan 0.000 0.450 4043 R N 0.190 120.670 120.500 -0.033 0.000 2.096 4043 R HA -0.095 4.529 4.340 0.473 0.000 0.235 4043 R C 2.370 178.661 176.300 -0.015 0.000 1.127 4043 R CA 0.881 56.968 56.100 -0.022 0.000 0.968 4043 R CB -0.045 30.244 30.300 -0.019 0.000 0.861 4043 R HN 0.217 nan 8.270 nan 0.000 0.440 4044 E N 0.405 120.597 120.200 -0.013 0.000 2.072 4044 E HA -0.122 4.512 4.350 0.473 0.000 0.191 4044 E C 1.893 178.496 176.600 0.005 0.000 0.985 4044 E CA 1.336 57.737 56.400 0.001 0.000 0.801 4044 E CB -0.041 29.666 29.700 0.012 0.000 0.750 4044 E HN 0.319 nan 8.360 nan 0.000 0.452 4045 A N 0.999 123.818 122.820 -0.002 0.000 1.898 4045 A HA -0.212 4.392 4.320 0.473 0.000 0.216 4045 A C 2.168 179.744 177.584 -0.013 0.000 1.181 4045 A CA 1.731 53.765 52.037 -0.005 0.000 0.620 4045 A CB -0.585 18.403 19.000 -0.020 0.000 0.819 4045 A HN 0.294 nan 8.150 nan 0.000 0.442 4046 Q N -0.550 119.240 119.800 -0.017 0.000 2.124 4046 Q HA -0.216 4.408 4.340 0.473 0.000 0.202 4046 Q C 2.347 178.340 176.000 -0.011 0.000 0.977 4046 Q CA 1.635 57.428 55.803 -0.015 0.000 0.850 4046 Q CB -0.160 28.568 28.738 -0.017 0.000 0.901 4046 Q HN 0.668 nan 8.270 nan 0.000 0.429 4047 R N -0.240 120.255 120.500 -0.008 0.000 2.073 4047 R HA -0.127 4.496 4.340 0.473 0.000 0.234 4047 R C 2.335 178.633 176.300 -0.003 0.000 1.134 4047 R CA 1.732 57.829 56.100 -0.005 0.000 0.952 4047 R CB -0.146 30.153 30.300 -0.002 0.000 0.850 4047 R HN 0.363 nan 8.270 nan 0.000 0.433 4048 M N 0.082 119.681 119.600 -0.001 0.000 2.086 4048 M HA -0.187 4.577 4.480 0.473 0.000 0.261 4048 M C 2.295 178.590 176.300 -0.008 0.000 1.067 4048 M CA 1.676 56.976 55.300 0.000 0.000 1.116 4048 M CB -0.319 32.281 32.600 0.001 0.000 1.348 4048 M HN 0.185 nan 8.290 nan 0.000 0.407 4049 I N -0.539 120.018 120.570 -0.021 0.000 2.179 4049 I HA -0.248 4.205 4.170 0.473 0.000 0.242 4049 I C 2.407 178.513 176.117 -0.019 0.000 1.088 4049 I CA 1.044 62.324 61.300 -0.035 0.000 1.357 4049 I CB -0.541 37.441 38.000 -0.031 0.000 1.051 4049 I HN 0.055 nan 8.210 nan 0.000 0.409 4050 V N 1.117 121.021 119.914 -0.016 0.000 2.287 4050 V HA -0.318 4.086 4.120 0.473 0.000 0.248 4050 V C 2.111 178.196 176.094 -0.016 0.000 1.053 4050 V CA 2.204 64.491 62.300 -0.022 0.000 1.027 4050 V CB -0.689 31.125 31.823 -0.016 0.000 0.646 4050 V HN 0.408 nan 8.190 nan 0.000 0.447 4051 D N -0.510 119.889 120.400 -0.002 0.000 2.117 4051 D HA -0.142 4.782 4.640 0.473 0.000 0.197 4051 D C 2.291 178.610 176.300 0.033 0.000 0.987 4051 D CA 1.033 55.034 54.000 0.001 0.000 0.829 4051 D CB -0.252 40.550 40.800 0.003 0.000 0.961 4051 D HN 0.401 nan 8.370 nan 0.000 0.460 4052 E N 0.292 120.551 120.200 0.098 0.000 2.072 4052 E HA -0.082 4.552 4.350 0.473 0.000 0.191 4052 E C 2.486 179.306 176.600 0.367 0.000 0.985 4052 E CA 0.249 56.816 56.400 0.278 0.000 0.801 4052 E CB -0.163 29.706 29.700 0.281 0.000 0.750 4052 E HN 0.393 nan 8.360 nan 0.000 0.452 4053 I N 0.830 121.514 120.570 0.190 0.000 2.142 4053 I HA -0.282 4.171 4.170 0.473 0.000 0.240 4053 I C 2.563 178.633 176.117 -0.078 0.000 1.078 4053 I CA 1.139 62.417 61.300 -0.037 0.000 1.343 4053 I CB -0.221 37.544 38.000 -0.393 0.000 1.046 4053 I HN 0.015 nan 8.210 nan 0.000 0.405 4054 R N 0.489 120.947 120.500 -0.069 0.000 2.105 4054 R HA -0.178 4.446 4.340 0.473 0.000 0.239 4054 R C 2.295 178.513 176.300 -0.138 0.000 1.135 4054 R CA 0.925 56.978 56.100 -0.077 0.000 0.967 4054 R CB -0.340 29.925 30.300 -0.058 0.000 0.861 4054 R HN 0.235 nan 8.270 nan 0.000 0.442 4055 K N 0.102 120.399 120.400 -0.172 0.000 2.217 4055 K HA -0.079 4.525 4.320 0.473 0.000 0.202 4055 K C 1.157 177.333 176.600 -0.707 0.000 1.051 4055 K CA 1.296 57.355 56.287 -0.380 0.000 0.952 4055 K CB 0.186 32.465 32.500 -0.368 0.000 0.736 4055 K HN 0.118 nan 8.250 nan 0.000 0.453 4056 F N -1.404 118.277 119.950 -0.447 0.000 2.712 4056 F HA 0.199 5.009 4.527 0.472 0.000 0.297 4056 F C 0.176 175.293 175.800 -1.137 0.000 1.114 4056 F CA -0.183 57.302 58.000 -0.858 0.000 1.305 4056 F CB 0.582 38.808 39.000 -1.291 0.000 1.086 4056 F HN -0.206 nan 8.300 nan 0.000 0.599 4057 F N 1.124 120.975 119.950 -0.165 0.000 2.710 4057 F HA 0.342 5.154 4.527 0.475 0.000 0.345 4057 F C -1.772 173.976 175.800 -0.086 0.000 1.362 4057 F CA -2.766 55.170 58.000 -0.105 0.000 1.175 4057 F CB 0.021 38.966 39.000 -0.092 0.000 1.561 4057 F HN -0.266 nan 8.300 nan 0.000 0.593 4058 P HA -0.207 nan 4.420 nan 0.000 0.211 4058 P C 0.219 177.539 177.300 0.034 0.000 1.181 4058 P CA 1.691 64.781 63.100 -0.016 0.000 0.929 4058 P CB 0.389 32.055 31.700 -0.057 0.000 0.789 4059 D N 1.087 121.521 120.400 0.057 0.000 3.038 4059 D HA 0.137 5.060 4.640 0.473 0.000 0.243 4059 D C 0.269 176.635 176.300 0.111 0.000 1.245 4059 D CA 0.430 54.470 54.000 0.066 0.000 0.871 4059 D CB 0.010 40.839 40.800 0.049 0.000 1.089 4059 D HN 0.440 nan 8.370 nan 0.000 0.464 4060 E N 0.445 120.735 120.200 0.150 0.000 2.256 4060 E HA 0.264 4.898 4.350 0.473 0.000 0.267 4060 E C -0.093 176.627 176.600 0.200 0.000 0.892 4060 E CA -0.897 55.639 56.400 0.226 0.000 0.775 4060 E CB 1.856 31.790 29.700 0.390 0.000 1.207 4060 E HN 0.000 nan 8.360 nan 0.000 0.420 4061 N N 1.603 120.418 118.700 0.192 0.000 2.482 4061 N HA 0.270 5.294 4.740 0.473 0.000 0.260 4061 N C -0.446 175.179 175.510 0.193 0.000 1.236 4061 N CA 0.363 53.493 53.050 0.133 0.000 0.938 4061 N CB 0.887 39.412 38.487 0.064 0.000 1.128 4061 N HN 0.391 nan 8.380 nan 0.000 0.448 4062 I N 1.654 122.284 120.570 0.101 0.000 2.517 4062 I HA 0.166 4.620 4.170 0.473 0.000 0.280 4062 I C -0.092 176.026 176.117 0.003 0.000 1.061 4062 I CA -0.150 61.209 61.300 0.098 0.000 1.091 4062 I CB 1.543 39.577 38.000 0.056 0.000 1.205 4062 I HN 0.289 nan 8.210 nan 0.000 0.459 4063 M N 6.522 126.094 119.600 -0.046 0.000 3.117 4063 M HA 0.511 5.275 4.480 0.473 0.000 0.292 4063 M C 0.222 176.426 176.300 -0.159 0.000 1.357 4063 M CA -0.328 54.861 55.300 -0.184 0.000 1.463 4063 M CB 0.328 32.713 32.600 -0.358 0.000 1.105 4063 M HN 0.672 nan 8.290 nan 0.000 0.553 4064 A N 2.408 125.169 122.820 -0.098 0.000 2.466 4064 A HA 0.042 4.646 4.320 0.473 0.000 0.238 4064 A C 1.068 178.588 177.584 -0.106 0.000 1.074 4064 A CA 0.031 52.029 52.037 -0.065 0.000 0.774 4064 A CB 0.285 19.263 19.000 -0.037 0.000 1.015 4064 A HN 0.921 nan 8.150 nan 0.000 0.498 4065 E N 0.312 120.475 120.200 -0.060 0.000 2.021 4065 E HA -0.193 4.440 4.350 0.473 0.000 0.200 4065 E C 0.186 176.761 176.600 -0.041 0.000 1.015 4065 E CA 1.570 57.942 56.400 -0.047 0.000 0.824 4065 E CB -0.016 29.683 29.700 -0.002 0.000 0.762 4065 E HN 0.670 nan 8.360 nan 0.000 0.454 4066 E N 0.320 120.509 120.200 -0.019 0.000 2.320 4066 E HA 0.181 4.815 4.350 0.473 0.000 0.234 4066 E C 0.133 176.728 176.600 -0.007 0.000 1.290 4066 E CA 0.015 56.415 56.400 0.000 0.000 1.545 4066 E CB 0.679 30.381 29.700 0.003 0.000 1.379 4066 E HN 0.314 nan 8.360 nan 0.000 0.437 4067 G N 0.470 109.250 108.800 -0.034 0.000 3.247 4067 G HA2 0.613 4.857 3.960 0.473 0.000 0.163 4067 G HA3 0.613 4.857 3.960 0.473 0.000 0.163 4067 G C 0.176 175.068 174.900 -0.014 0.000 1.206 4067 G CA -0.535 44.546 45.100 -0.031 0.000 0.918 4067 G HN 0.207 nan 8.290 nan 0.000 0.625 4068 I N -3.123 117.426 120.570 -0.035 0.000 2.982 4068 I HA 0.641 5.094 4.170 0.473 0.000 0.312 4068 I C -0.947 175.131 176.117 -0.065 0.000 1.041 4068 I CA -0.980 60.339 61.300 0.032 0.000 1.053 4068 I CB 2.125 40.148 38.000 0.037 0.000 1.248 4068 I HN 0.166 nan 8.210 nan 0.000 0.471 4069 F N 2.052 121.944 119.950 -0.096 0.000 2.640 4069 F HA 0.348 5.153 4.527 0.463 0.000 0.331 4069 F C 0.718 176.437 175.800 -0.135 0.000 1.200 4069 F CA -0.358 57.550 58.000 -0.153 0.000 1.278 4069 F CB -0.448 38.469 39.000 -0.137 0.000 1.571 4069 F HN 0.481 nan 8.300 nan 0.000 0.576 4070 E N 1.234 121.406 120.200 -0.048 0.000 2.409 4070 E HA 0.243 4.877 4.350 0.473 0.000 0.257 4070 E C -0.337 176.226 176.600 -0.063 0.000 1.150 4070 E CA -0.169 56.210 56.400 -0.035 0.000 0.942 4070 E CB 0.660 30.338 29.700 -0.037 0.000 0.979 4070 E HN 0.172 nan 8.360 nan 0.000 0.447 4071 K N -0.184 120.195 120.400 -0.036 0.000 2.464 4071 K HA 0.793 5.397 4.320 0.473 0.000 0.253 4071 K C -0.447 176.137 176.600 -0.026 0.000 0.933 4071 K CA -0.861 55.399 56.287 -0.044 0.000 0.801 4071 K CB 2.319 34.805 32.500 -0.022 0.000 1.271 4071 K HN 0.674 nan 8.250 nan 0.000 0.430 4072 G N 0.830 109.609 108.800 -0.034 0.000 2.320 4072 G HA2 0.167 4.410 3.960 0.473 0.000 0.296 4072 G HA3 0.167 4.410 3.960 0.473 0.000 0.296 4072 G C -0.935 173.946 174.900 -0.032 0.000 1.306 4072 G CA -0.679 44.411 45.100 -0.017 0.000 0.836 4072 G HN 0.451 nan 8.290 nan 0.000 0.517 4073 D N 0.037 120.427 120.400 -0.016 0.000 2.077 4073 D HA 0.022 4.946 4.640 0.473 0.000 0.197 4073 D C 1.057 177.316 176.300 -0.069 0.000 0.983 4073 D CA 0.900 54.882 54.000 -0.031 0.000 0.841 4073 D CB 0.012 40.812 40.800 -0.001 0.000 0.992 4073 D HN 0.317 nan 8.370 nan 0.000 0.450 4074 R N 0.351 120.846 120.500 -0.007 0.000 2.221 4074 R HA 0.550 5.173 4.340 0.473 0.000 0.327 4074 R C -1.041 175.286 176.300 0.045 0.000 1.033 4074 R CA -0.591 55.517 56.100 0.014 0.000 0.887 4074 R CB 1.256 31.693 30.300 0.228 0.000 1.057 4074 R HN 0.097 nan 8.270 nan 0.000 0.455 4075 L N 3.141 124.283 121.223 -0.135 0.000 2.431 4075 L HA 0.493 5.117 4.340 0.473 0.000 0.266 4075 L C -1.876 174.959 176.870 -0.058 0.000 0.978 4075 L CA -0.507 54.317 54.840 -0.026 0.000 0.822 4075 L CB 1.597 43.589 42.059 -0.113 0.000 1.310 4075 L HN 0.514 nan 8.230 nan 0.000 0.409 4076 W N 6.093 127.436 121.300 0.072 0.000 2.376 4076 W HA 0.638 5.583 4.660 0.475 0.000 0.312 4076 W C -0.506 176.016 176.519 0.006 0.000 1.060 4076 W CA -0.299 57.106 57.345 0.100 0.000 1.221 4076 W CB 1.259 30.787 29.460 0.113 0.000 1.281 4076 W HN 0.244 nan 8.180 nan 0.000 0.456 4077 I N 5.712 126.381 120.570 0.166 0.000 2.307 4077 I HA 0.343 4.796 4.170 0.473 0.000 0.289 4077 I C -0.070 176.113 176.117 0.111 0.000 1.021 4077 I CA -0.576 60.770 61.300 0.078 0.000 1.224 4077 I CB 0.388 38.416 38.000 0.046 0.000 1.376 4077 I HN 0.227 nan 8.210 nan 0.000 0.470 4078 I N 5.505 126.121 120.570 0.078 0.000 2.648 4078 I HA 0.403 4.857 4.170 0.473 0.000 0.304 4078 I C -0.587 175.548 176.117 0.030 0.000 1.009 4078 I CA -0.473 60.867 61.300 0.067 0.000 1.114 4078 I CB 2.031 40.068 38.000 0.061 0.000 1.293 4078 I HN 0.449 nan 8.210 nan 0.000 0.449 4079 D N 5.801 126.215 120.400 0.023 0.000 2.323 4079 D HA 0.295 5.219 4.640 0.473 0.000 0.242 4079 D C -2.227 174.069 176.300 -0.007 0.000 1.347 4079 D CA -1.774 52.231 54.000 0.008 0.000 0.988 4079 D CB 2.238 43.046 40.800 0.015 0.000 1.314 4079 D HN 0.037 nan 8.370 nan 0.000 0.564 4080 P HA 0.023 nan 4.420 nan 0.000 0.214 4080 P C 0.012 177.274 177.300 -0.062 0.000 1.163 4080 P CA 1.168 64.244 63.100 -0.041 0.000 0.883 4080 P CB 0.331 32.000 31.700 -0.052 0.000 0.788 4081 I N -1.401 119.127 120.570 -0.071 0.000 2.497 4081 I HA 0.275 4.729 4.170 0.473 0.000 0.284 4081 I C -0.842 175.263 176.117 -0.020 0.000 1.060 4081 I CA -0.811 60.438 61.300 -0.084 0.000 1.071 4081 I CB 2.037 39.894 38.000 -0.237 0.000 1.216 4081 I HN -0.228 nan 8.210 nan 0.000 0.442 4082 D N 4.908 125.318 120.400 0.016 0.000 2.303 4082 D HA 0.607 5.530 4.640 0.473 0.000 0.236 4082 D C 0.617 176.960 176.300 0.072 0.000 1.068 4082 D CA 0.255 54.271 54.000 0.027 0.000 0.830 4082 D CB 1.428 42.224 40.800 -0.008 0.000 1.109 4082 D HN 0.818 nan 8.370 nan 0.000 0.496 4083 G N 2.596 111.450 108.800 0.089 0.000 2.215 4083 G HA2 -0.244 3.999 3.960 0.473 0.000 0.198 4083 G HA3 -0.244 3.999 3.960 0.473 0.000 0.198 4083 G C 1.040 176.050 174.900 0.185 0.000 1.047 4083 G CA 0.174 45.356 45.100 0.136 0.000 0.747 4083 G HN 0.535 nan 8.290 nan 0.000 0.495 4084 T N 0.883 115.521 114.554 0.140 0.000 2.737 4084 T HA -0.133 4.501 4.350 0.473 0.000 0.269 4084 T C 2.589 177.439 174.700 0.250 0.000 1.040 4084 T CA 1.438 63.639 62.100 0.169 0.000 1.142 4084 T CB -0.048 68.886 68.868 0.109 0.000 0.861 4084 T HN 0.395 nan 8.240 nan 0.000 0.456 4085 I N 2.055 122.753 120.570 0.214 0.000 2.179 4085 I HA -0.120 4.334 4.170 0.473 0.000 0.242 4085 I C 2.197 178.491 176.117 0.294 0.000 1.088 4085 I CA 1.250 62.702 61.300 0.254 0.000 1.357 4085 I CB -1.310 36.786 38.000 0.160 0.000 1.051 4085 I HN 0.221 nan 8.210 nan 0.000 0.409 4086 N N 0.970 119.813 118.700 0.239 0.000 2.084 4086 N HA -0.210 4.814 4.740 0.473 0.000 0.190 4086 N C 1.837 177.534 175.510 0.313 0.000 1.030 4086 N CA 1.079 54.289 53.050 0.266 0.000 0.849 4086 N CB -0.787 37.863 38.487 0.271 0.000 1.012 4086 N HN 0.262 nan 8.380 nan 0.000 0.423 4087 F N 1.965 121.965 119.950 0.084 0.000 2.065 4087 F HA -0.214 4.597 4.527 0.474 0.000 0.298 4087 F C 2.164 177.996 175.800 0.053 0.000 1.112 4087 F CA 1.192 59.115 58.000 -0.127 0.000 1.212 4087 F CB -0.547 38.232 39.000 -0.368 0.000 0.975 4087 F HN -0.191 nan 8.300 nan 0.000 0.476 4088 V N 0.046 120.007 119.914 0.077 0.000 2.407 4088 V HA -0.322 4.081 4.120 0.473 0.000 0.248 4088 V C 2.280 178.261 176.094 -0.187 0.000 1.055 4088 V CA 2.267 64.537 62.300 -0.051 0.000 1.049 4088 V CB -0.928 30.990 31.823 0.159 0.000 0.662 4088 V HN 0.459 nan 8.190 nan 0.000 0.455 4089 H N -0.517 118.523 119.070 -0.049 0.000 2.551 4089 H HA 0.168 5.008 4.556 0.472 0.000 0.266 4089 H C 1.977 177.223 175.328 -0.137 0.000 0.977 4089 H CA 0.878 56.882 56.048 -0.074 0.000 1.163 4089 H CB 0.473 30.230 29.762 -0.008 0.000 1.381 4089 H HN 0.562 nan 8.280 nan 0.000 0.581 4090 G N 0.844 109.580 108.800 -0.108 0.000 2.176 4090 G HA2 -0.233 4.010 3.960 0.473 0.000 0.232 4090 G HA3 -0.233 4.010 3.960 0.473 0.000 0.232 4090 G C 0.256 175.222 174.900 0.110 0.000 0.986 4090 G CA -0.111 44.773 45.100 -0.360 0.000 0.643 4090 G HN 0.213 nan 8.290 nan 0.000 0.522 4091 L N 1.570 123.021 121.223 0.379 0.000 2.426 4091 L HA 0.243 4.867 4.340 0.473 0.000 0.271 4091 L C -0.056 177.302 176.870 0.814 0.000 1.169 4091 L CA -1.224 53.897 54.840 0.469 0.000 0.836 4091 L CB 1.053 43.289 42.059 0.295 0.000 1.112 4091 L HN -0.004 nan 8.230 nan 0.000 0.465 4092 P HA -0.092 nan 4.420 nan 0.000 0.227 4092 P C 0.029 177.388 177.300 0.098 0.000 1.161 4092 P CA 0.739 64.038 63.100 0.332 0.000 0.788 4092 P CB 0.206 32.050 31.700 0.240 0.000 0.822 4093 N N 1.228 120.035 118.700 0.179 0.000 2.819 4093 N HA 0.138 5.162 4.740 0.473 0.000 0.284 4093 N C -0.450 175.140 175.510 0.132 0.000 1.196 4093 N CA 0.232 53.307 53.050 0.041 0.000 1.114 4093 N CB -0.570 37.933 38.487 0.026 0.000 1.437 4093 N HN 0.235 nan 8.380 nan 0.000 0.518 4094 F N -1.308 118.577 119.950 -0.109 0.000 2.631 4094 F HA 0.679 5.489 4.527 0.472 0.000 0.308 4094 F C -0.455 175.239 175.800 -0.177 0.000 1.097 4094 F CA -1.197 56.748 58.000 -0.092 0.000 0.952 4094 F CB 0.987 40.002 39.000 0.025 0.000 1.307 4094 F HN 0.008 nan 8.300 nan 0.000 0.450 4095 S N 1.284 116.916 115.700 -0.114 0.000 2.671 4095 S HA 0.842 5.596 4.470 0.473 0.000 0.277 4095 S C -1.482 173.063 174.600 -0.091 0.000 1.165 4095 S CA -0.957 57.101 58.200 -0.237 0.000 0.822 4095 S CB 1.843 64.891 63.200 -0.253 0.000 1.150 4095 S HN 0.796 nan 8.310 nan 0.000 0.479 4096 I N 2.266 122.780 120.570 -0.093 0.000 2.418 4096 I HA 0.506 4.960 4.170 0.473 0.000 0.287 4096 I C -0.311 175.794 176.117 -0.019 0.000 1.008 4096 I CA -0.537 60.745 61.300 -0.029 0.000 1.104 4096 I CB 2.097 40.098 38.000 0.002 0.000 1.264 4096 I HN 0.845 nan 8.210 nan 0.000 0.438 4097 S N 7.323 123.018 115.700 -0.010 0.000 2.503 4097 S HA 0.843 5.597 4.470 0.473 0.000 0.301 4097 S C -0.907 173.716 174.600 0.038 0.000 1.087 4097 S CA -0.772 57.430 58.200 0.004 0.000 1.042 4097 S CB 2.416 65.608 63.200 -0.013 0.000 1.043 4097 S HN 0.629 nan 8.310 nan 0.000 0.489 4098 L N 2.186 123.445 121.223 0.061 0.000 2.470 4098 L HA 0.838 5.461 4.340 0.473 0.000 0.268 4098 L C -1.009 175.926 176.870 0.108 0.000 0.964 4098 L CA -0.481 54.429 54.840 0.116 0.000 0.839 4098 L CB 1.684 43.840 42.059 0.162 0.000 1.276 4098 L HN 1.066 nan 8.230 nan 0.000 0.403 4099 A N 3.641 126.520 122.820 0.100 0.000 2.371 4099 A HA 0.631 5.235 4.320 0.473 0.000 0.311 4099 A C -2.109 175.461 177.584 -0.024 0.000 1.068 4099 A CA -0.404 51.654 52.037 0.035 0.000 0.744 4099 A CB 1.296 20.308 19.000 0.019 0.000 1.239 4099 A HN 0.667 nan 8.150 nan 0.000 0.435 4100 Y N 2.534 122.645 120.300 -0.315 0.000 2.328 4100 Y HA 0.588 5.426 4.550 0.480 0.000 0.337 4100 Y C -1.026 174.637 175.900 -0.395 0.000 0.966 4100 Y CA -0.972 56.751 58.100 -0.629 0.000 1.136 4100 Y CB 1.467 39.275 38.460 -1.086 0.000 1.170 4100 Y HN 0.465 nan 8.280 nan 0.000 0.470 4101 V N 6.400 125.753 119.914 -0.936 0.000 2.513 4101 V HA 0.464 4.868 4.120 0.473 0.000 0.299 4101 V C -0.764 174.807 176.094 -0.872 0.000 1.035 4101 V CA -0.949 60.925 62.300 -0.711 0.000 0.889 4101 V CB 1.664 33.282 31.823 -0.341 0.000 0.988 4101 V HN 0.790 nan 8.190 nan 0.000 0.440 4102 E N 3.187 123.019 120.200 -0.613 0.000 2.263 4102 E HA 0.418 5.052 4.350 0.473 0.000 0.268 4102 E C -0.047 176.428 176.600 -0.207 0.000 0.884 4102 E CA -0.403 55.748 56.400 -0.415 0.000 0.766 4102 E CB 1.093 30.565 29.700 -0.380 0.000 1.196 4102 E HN 0.797 nan 8.360 nan 0.000 0.416 4103 N N 2.769 121.387 118.700 -0.136 0.000 2.850 4103 N HA -0.260 4.764 4.740 0.473 0.000 0.249 4103 N C 0.602 176.069 175.510 -0.071 0.000 1.060 4103 N CA 0.417 53.420 53.050 -0.078 0.000 0.825 4103 N CB -0.820 37.632 38.487 -0.058 0.000 1.132 4103 N HN 0.860 nan 8.380 nan 0.000 0.564 4104 G N 0.116 108.858 108.800 -0.097 0.000 2.175 4104 G HA2 -0.319 3.925 3.960 0.473 0.000 0.244 4104 G HA3 -0.319 3.925 3.960 0.473 0.000 0.244 4104 G C -0.274 174.586 174.900 -0.067 0.000 0.982 4104 G CA 0.682 45.742 45.100 -0.066 0.000 0.641 4104 G HN 0.751 nan 8.290 nan 0.000 0.527 4105 E N -0.365 119.776 120.200 -0.100 0.000 2.187 4105 E HA 0.636 5.270 4.350 0.473 0.000 0.268 4105 E C 0.012 176.529 176.600 -0.139 0.000 0.896 4105 E CA -1.006 55.341 56.400 -0.088 0.000 0.766 4105 E CB 2.788 32.450 29.700 -0.063 0.000 1.142 4105 E HN 0.698 nan 8.360 nan 0.000 0.408 4106 V N 4.396 124.246 119.914 -0.107 0.000 2.458 4106 V HA -0.014 4.390 4.120 0.473 0.000 0.287 4106 V C 0.453 176.482 176.094 -0.108 0.000 1.009 4106 V CA 0.535 62.761 62.300 -0.125 0.000 1.091 4106 V CB 0.243 32.029 31.823 -0.062 0.000 0.960 4106 V HN 0.810 nan 8.190 nan 0.000 0.476 4107 K N 5.066 125.373 120.400 -0.154 0.000 2.323 4107 K HA 0.251 4.855 4.320 0.473 0.000 0.197 4107 K C -0.210 176.391 176.600 0.001 0.000 1.043 4107 K CA 0.640 56.886 56.287 -0.068 0.000 0.997 4107 K CB 0.212 32.675 32.500 -0.062 0.000 0.807 4107 K HN 0.737 nan 8.250 nan 0.000 0.497 4108 L N -4.127 117.096 121.223 -0.001 0.000 2.582 4108 L HA 0.695 5.318 4.340 0.473 0.000 0.257 4108 L C -0.949 175.944 176.870 0.039 0.000 0.974 4108 L CA -0.879 53.986 54.840 0.041 0.000 0.851 4108 L CB 1.799 43.884 42.059 0.042 0.000 1.424 4108 L HN -0.099 nan 8.230 nan 0.000 0.412 4109 G N 0.559 109.408 108.800 0.081 0.000 2.719 4109 G HA2 0.707 4.951 3.960 0.473 0.000 0.298 4109 G HA3 0.707 4.951 3.960 0.473 0.000 0.298 4109 G C -1.957 173.017 174.900 0.123 0.000 1.411 4109 G CA -0.783 44.364 45.100 0.079 0.000 0.991 4109 G HN 0.717 nan 8.290 nan 0.000 0.509 4110 V N 1.162 121.134 119.914 0.097 0.000 2.686 4110 V HA 0.639 5.043 4.120 0.473 0.000 0.306 4110 V C -0.628 175.499 176.094 0.055 0.000 1.065 4110 V CA -0.738 61.627 62.300 0.109 0.000 0.894 4110 V CB 1.989 33.853 31.823 0.067 0.000 1.004 4110 V HN 0.648 nan 8.190 nan 0.000 0.424 4111 V N 3.670 123.607 119.914 0.037 0.000 2.443 4111 V HA 0.468 4.872 4.120 0.473 0.000 0.293 4111 V C -1.081 175.005 176.094 -0.013 0.000 1.021 4111 V CA -0.577 61.704 62.300 -0.032 0.000 0.848 4111 V CB 1.704 33.459 31.823 -0.113 0.000 0.998 4111 V HN 0.966 nan 8.190 nan 0.000 0.424 4112 H N 3.880 122.865 119.070 -0.141 0.000 2.646 4112 H HA 0.742 5.582 4.556 0.472 0.000 0.328 4112 H C -0.089 175.087 175.328 -0.253 0.000 0.998 4112 H CA -0.142 55.806 56.048 -0.167 0.000 1.225 4112 H CB 1.595 31.271 29.762 -0.143 0.000 1.457 4112 H HN 0.800 nan 8.280 nan 0.000 0.505 4113 A N 6.947 129.321 122.820 -0.742 0.000 2.294 4113 A HA 0.345 4.949 4.320 0.473 0.000 0.316 4113 A C -1.937 175.034 177.584 -1.021 0.000 1.359 4113 A CA -1.460 50.092 52.037 -0.808 0.000 0.956 4113 A CB 0.428 19.096 19.000 -0.553 0.000 1.155 4113 A HN 0.703 nan 8.150 nan 0.000 0.544 4114 P HA -0.173 nan 4.420 nan 0.000 0.215 4114 P C 1.671 178.678 177.300 -0.489 0.000 1.157 4114 P CA 2.123 64.835 63.100 -0.647 0.000 0.863 4114 P CB 0.274 31.770 31.700 -0.340 0.000 0.787 4115 A N -1.282 121.102 122.820 -0.728 0.000 2.121 4115 A HA -0.078 4.526 4.320 0.473 0.000 0.218 4115 A C 1.891 179.279 177.584 -0.327 0.000 1.154 4115 A CA 1.271 52.938 52.037 -0.617 0.000 0.679 4115 A CB -1.307 16.959 19.000 -1.224 0.000 0.795 4115 A HN 0.171 nan 8.150 nan 0.000 0.458 4116 L N -2.665 118.365 121.223 -0.320 0.000 2.731 4116 L HA 0.205 4.829 4.340 0.473 0.000 0.240 4116 L C -0.055 176.779 176.870 -0.061 0.000 1.120 4116 L CA -0.008 54.750 54.840 -0.137 0.000 0.913 4116 L CB -0.186 41.809 42.059 -0.107 0.000 1.213 4116 L HN 0.393 nan 8.230 nan 0.000 0.515 4117 N N 1.306 119.940 118.700 -0.111 0.000 2.756 4117 N HA -0.181 4.843 4.740 0.473 0.000 0.248 4117 N C -0.585 174.995 175.510 0.116 0.000 1.062 4117 N CA 0.514 53.578 53.050 0.023 0.000 0.696 4117 N CB -0.882 37.653 38.487 0.079 0.000 0.946 4117 N HN 0.457 nan 8.380 nan 0.000 0.548 4118 E N 0.198 120.411 120.200 0.021 0.000 2.145 4118 E HA 0.299 4.933 4.350 0.473 0.000 0.262 4118 E C -0.775 175.847 176.600 0.036 0.000 0.883 4118 E CA -0.466 56.022 56.400 0.147 0.000 0.748 4118 E CB 1.379 31.123 29.700 0.073 0.000 1.140 4118 E HN 0.051 nan 8.360 nan 0.000 0.417 4119 T N 4.131 118.791 114.554 0.177 0.000 2.842 4119 T HA 0.353 4.987 4.350 0.473 0.000 0.308 4119 T C -0.516 174.237 174.700 0.088 0.000 1.041 4119 T CA -0.586 61.648 62.100 0.223 0.000 0.964 4119 T CB 0.102 69.157 68.868 0.311 0.000 0.972 4119 T HN 0.153 nan 8.240 nan 0.000 0.460 4120 L N 5.038 126.206 121.223 -0.092 0.000 2.309 4120 L HA 0.743 5.367 4.340 0.473 0.000 0.282 4120 L C -0.438 176.462 176.870 0.050 0.000 1.036 4120 L CA -0.760 53.954 54.840 -0.211 0.000 0.806 4120 L CB 0.585 42.430 42.059 -0.357 0.000 1.220 4120 L HN 0.690 nan 8.230 nan 0.000 0.429 4121 Y N 0.909 121.236 120.300 0.046 0.000 2.713 4121 Y HA 0.930 5.763 4.550 0.472 0.000 0.335 4121 Y C -1.100 174.895 175.900 0.159 0.000 1.222 4121 Y CA -1.461 56.686 58.100 0.078 0.000 1.061 4121 Y CB 1.346 39.844 38.460 0.063 0.000 1.314 4121 Y HN 0.723 nan 8.280 nan 0.000 0.453 4122 A N 0.715 123.736 122.820 0.335 0.000 2.605 4122 A HA 0.666 5.269 4.320 0.473 0.000 0.294 4122 A C -1.913 175.811 177.584 0.234 0.000 1.062 4122 A CA -0.876 51.329 52.037 0.279 0.000 0.682 4122 A CB 1.855 20.933 19.000 0.130 0.000 1.278 4122 A HN 0.753 nan 8.150 nan 0.000 0.410 4123 E N 1.141 121.475 120.200 0.222 0.000 2.187 4123 E HA 0.277 4.911 4.350 0.473 0.000 0.268 4123 E C -0.768 175.896 176.600 0.108 0.000 0.896 4123 E CA -0.845 55.643 56.400 0.147 0.000 0.766 4123 E CB 1.778 31.566 29.700 0.146 0.000 1.142 4123 E HN 0.649 nan 8.360 nan 0.000 0.408 4124 E N 1.131 121.372 120.200 0.068 0.000 2.652 4124 E HA -0.116 4.517 4.350 0.473 0.000 0.255 4124 E C 0.727 177.360 176.600 0.054 0.000 0.952 4124 E CA 1.460 57.888 56.400 0.047 0.000 0.947 4124 E CB 0.480 30.194 29.700 0.023 0.000 0.912 4124 E HN 0.858 nan 8.360 nan 0.000 0.489 4125 G N 3.741 112.570 108.800 0.049 0.000 2.179 4125 G HA2 -0.290 3.953 3.960 0.473 0.000 0.260 4125 G HA3 -0.290 3.953 3.960 0.473 0.000 0.260 4125 G C 0.815 175.758 174.900 0.071 0.000 0.977 4125 G CA 0.600 45.730 45.100 0.049 0.000 0.641 4125 G HN 0.494 nan 8.290 nan 0.000 0.533 4126 S N 0.218 115.981 115.700 0.104 0.000 2.629 4126 S HA 0.530 5.284 4.470 0.473 0.000 0.236 4126 S C 1.247 175.949 174.600 0.170 0.000 1.010 4126 S CA 1.073 59.371 58.200 0.163 0.000 0.981 4126 S CB 0.671 64.005 63.200 0.224 0.000 0.919 4126 S HN 2.239 nan 8.310 nan 0.000 0.514 4127 G N 1.655 110.495 108.800 0.068 0.000 2.855 4127 G HA2 0.115 4.359 3.960 0.473 0.000 0.352 4127 G HA3 0.115 4.359 3.960 0.473 0.000 0.352 4127 G C -0.301 174.554 174.900 -0.074 0.000 1.415 4127 G CA -0.615 44.453 45.100 -0.053 0.000 0.871 4127 G HN 0.817 nan 8.290 nan 0.000 0.543 4128 A N -0.544 122.133 122.820 -0.238 0.000 2.320 4128 A HA 0.958 5.562 4.320 0.473 0.000 0.334 4128 A C -0.568 176.690 177.584 -0.542 0.000 1.147 4128 A CA -0.295 51.614 52.037 -0.215 0.000 0.820 4128 A CB 0.954 19.881 19.000 -0.122 0.000 1.218 4128 A HN 1.290 nan 8.150 nan 0.000 0.482 4129 F N -0.656 119.066 119.950 -0.379 0.000 2.640 4129 F HA 0.659 5.469 4.527 0.472 0.000 0.324 4129 F C -0.570 174.955 175.800 -0.458 0.000 1.077 4129 F CA -0.687 57.035 58.000 -0.465 0.000 0.965 4129 F CB 2.079 40.663 39.000 -0.693 0.000 1.351 4129 F HN 0.531 nan 8.300 nan 0.000 0.487 4130 F N 2.156 122.024 119.950 -0.138 0.000 2.941 4130 F HA 0.270 5.081 4.527 0.474 0.000 0.359 4130 F C -0.255 175.582 175.800 0.062 0.000 1.231 4130 F CA -0.834 57.130 58.000 -0.061 0.000 1.089 4130 F CB 0.576 39.551 39.000 -0.042 0.000 1.407 4130 F HN 0.547 nan 8.300 nan 0.000 0.538 4131 N N 3.928 122.967 118.700 0.565 0.000 2.721 4131 N HA -0.224 4.800 4.740 0.473 0.000 0.249 4131 N C 0.797 176.484 175.510 0.296 0.000 1.072 4131 N CA 1.696 54.996 53.050 0.417 0.000 0.710 4131 N CB -1.176 37.509 38.487 0.330 0.000 0.993 4131 N HN 1.221 nan 8.380 nan 0.000 0.547 4132 G N -1.277 107.738 108.800 0.358 0.000 2.254 4132 G HA2 -0.295 3.949 3.960 0.473 0.000 0.225 4132 G HA3 -0.295 3.949 3.960 0.473 0.000 0.225 4132 G C -0.176 174.946 174.900 0.371 0.000 1.003 4132 G CA 0.358 45.624 45.100 0.276 0.000 0.622 4132 G HN 0.711 nan 8.290 nan 0.000 0.507 4133 E N 1.346 121.728 120.200 0.304 0.000 2.248 4133 E HA 0.735 5.369 4.350 0.473 0.000 0.272 4133 E C -0.007 176.686 176.600 0.156 0.000 1.008 4133 E CA -1.195 55.336 56.400 0.219 0.000 0.856 4133 E CB 1.192 30.932 29.700 0.066 0.000 1.120 4133 E HN 0.164 nan 8.360 nan 0.000 0.397 4134 R N 1.697 122.168 120.500 -0.048 0.000 2.543 4134 R HA 0.347 4.971 4.340 0.473 0.000 0.277 4134 R C 0.272 176.469 176.300 -0.173 0.000 1.074 4134 R CA -0.207 55.687 56.100 -0.343 0.000 1.076 4134 R CB -0.285 29.827 30.300 -0.314 0.000 0.993 4134 R HN 0.665 nan 8.270 nan 0.000 0.459 4135 I N -1.435 119.019 120.570 -0.194 0.000 2.785 4135 I HA 0.651 5.104 4.170 0.473 0.000 0.302 4135 I C -0.346 175.722 176.117 -0.082 0.000 1.069 4135 I CA -1.244 60.014 61.300 -0.069 0.000 1.045 4135 I CB 2.411 40.423 38.000 0.020 0.000 1.236 4135 I HN 0.325 nan 8.210 nan 0.000 0.429 4136 R N 2.620 123.100 120.500 -0.033 0.000 2.707 4136 R HA 0.581 5.204 4.340 0.473 0.000 0.272 4136 R C -0.942 175.368 176.300 0.016 0.000 1.011 4136 R CA -1.037 55.051 56.100 -0.019 0.000 0.893 4136 R CB 2.556 32.839 30.300 -0.028 0.000 1.233 4136 R HN 0.687 nan 8.270 nan 0.000 0.464 4137 V N 0.076 120.012 119.914 0.036 0.000 2.999 4137 V HA 0.141 4.544 4.120 0.473 0.000 0.307 4137 V C 0.921 177.049 176.094 0.057 0.000 1.084 4137 V CA -0.515 61.825 62.300 0.066 0.000 1.155 4137 V CB 0.959 32.836 31.823 0.091 0.000 0.975 4137 V HN 0.944 nan 8.190 nan 0.000 0.490 4138 S N 1.969 117.712 115.700 0.071 0.000 2.611 4138 S HA 0.121 4.875 4.470 0.473 0.000 0.252 4138 S C 0.393 175.029 174.600 0.059 0.000 1.369 4138 S CA 0.443 58.679 58.200 0.061 0.000 0.975 4138 S CB 0.287 63.533 63.200 0.075 0.000 0.937 4138 S HN 0.889 nan 8.310 nan 0.000 0.584 4139 E N -0.266 119.964 120.200 0.049 0.000 2.624 4139 E HA 0.171 4.804 4.350 0.473 0.000 0.210 4139 E C -0.841 175.788 176.600 0.049 0.000 0.997 4139 E CA -0.216 56.211 56.400 0.044 0.000 0.999 4139 E CB 0.008 29.726 29.700 0.029 0.000 1.040 4139 E HN 0.626 nan 8.360 nan 0.000 0.469 4140 N N 0.907 119.646 118.700 0.064 0.000 2.431 4140 N HA 0.068 5.092 4.740 0.473 0.000 0.265 4140 N C 0.627 176.179 175.510 0.069 0.000 1.184 4140 N CA -0.153 52.937 53.050 0.068 0.000 0.943 4140 N CB 1.221 39.761 38.487 0.087 0.000 1.080 4140 N HN 0.105 nan 8.380 nan 0.000 0.477 4141 A N 1.888 124.739 122.820 0.051 0.000 2.081 4141 A HA 0.043 4.646 4.320 0.473 0.000 0.214 4141 A C 0.819 178.423 177.584 0.034 0.000 1.158 4141 A CA 0.399 52.461 52.037 0.041 0.000 0.724 4141 A CB 0.043 19.060 19.000 0.029 0.000 0.826 4141 A HN 0.591 nan 8.150 nan 0.000 0.463 4142 S N -1.610 114.113 115.700 0.037 0.000 2.532 4142 S HA 0.611 5.364 4.470 0.473 0.000 0.301 4142 S C 0.701 175.325 174.600 0.041 0.000 1.083 4142 S CA -0.659 57.557 58.200 0.026 0.000 1.025 4142 S CB 1.269 64.480 63.200 0.018 0.000 1.056 4142 S HN 0.167 nan 8.310 nan 0.000 0.494 4143 L N 1.258 122.493 121.223 0.019 0.000 2.079 4143 L HA -0.153 4.470 4.340 0.473 0.000 0.210 4143 L C 2.644 179.559 176.870 0.075 0.000 1.081 4143 L CA 2.085 56.949 54.840 0.040 0.000 0.752 4143 L CB -0.593 41.450 42.059 -0.026 0.000 0.896 4143 L HN 0.949 nan 8.230 nan 0.000 0.433 4144 E N -0.126 120.098 120.200 0.042 0.000 2.463 4144 E HA -0.212 4.422 4.350 0.473 0.000 0.201 4144 E C 0.982 177.612 176.600 0.051 0.000 1.045 4144 E CA 0.939 57.363 56.400 0.040 0.000 0.872 4144 E CB -0.098 29.614 29.700 0.020 0.000 0.797 4144 E HN 0.593 nan 8.360 nan 0.000 0.538 4145 E N -0.181 120.057 120.200 0.064 0.000 2.526 4145 E HA 0.174 4.807 4.350 0.473 0.000 0.208 4145 E C -0.389 176.264 176.600 0.088 0.000 0.997 4145 E CA -0.440 55.997 56.400 0.062 0.000 0.961 4145 E CB 0.677 30.408 29.700 0.051 0.000 1.030 4145 E HN 0.156 nan 8.360 nan 0.000 0.483 4146 C N 0.895 120.274 119.300 0.132 0.000 2.365 4146 C HA 0.471 5.214 4.460 0.473 0.000 0.349 4146 C C 0.399 175.477 174.990 0.146 0.000 1.191 4146 C CA -0.717 58.413 59.018 0.187 0.000 2.114 4146 C CB 1.252 29.212 27.740 0.366 0.000 2.367 4146 C HN 0.053 nan 8.230 nan 0.000 0.530 4147 V N 2.870 122.829 119.914 0.074 0.000 2.313 4147 V HA 0.580 4.984 4.120 0.473 0.000 0.278 4147 V C 0.757 176.723 176.094 -0.214 0.000 1.017 4147 V CA 0.195 62.484 62.300 -0.017 0.000 0.823 4147 V CB 0.900 32.716 31.823 -0.012 0.000 1.010 4147 V HN 1.121 nan 8.190 nan 0.000 0.443 4148 G N 3.540 112.091 108.800 -0.416 0.000 2.511 4148 G HA2 0.768 5.012 3.960 0.473 0.000 0.316 4148 G HA3 0.768 5.012 3.960 0.473 0.000 0.316 4148 G C -0.315 174.332 174.900 -0.422 0.000 1.210 4148 G CA -0.076 44.303 45.100 -1.200 0.000 0.969 4148 G HN 0.897 nan 8.290 nan 0.000 0.492 4149 S N -1.981 113.549 115.700 -0.283 0.000 2.570 4149 S HA 0.812 5.566 4.470 0.473 0.000 0.270 4149 S C -0.717 174.049 174.600 0.276 0.000 1.149 4149 S CA -0.242 58.004 58.200 0.076 0.000 0.837 4149 S CB 2.038 65.275 63.200 0.062 0.000 1.124 4149 S HN 1.209 nan 8.310 nan 0.000 0.465 4150 T N -0.342 114.349 114.554 0.229 0.000 2.711 4150 T HA 0.737 5.371 4.350 0.473 0.000 0.302 4150 T C 0.137 174.959 174.700 0.203 0.000 1.373 4150 T CA 0.019 62.210 62.100 0.152 0.000 1.000 4150 T CB 0.876 69.529 68.868 -0.358 0.000 1.483 4150 T HN 1.387 nan 8.240 nan 0.000 0.499 4151 G N 0.187 109.029 108.800 0.070 0.000 2.671 4151 G HA2 0.524 4.767 3.960 0.473 0.000 0.275 4151 G HA3 0.524 4.767 3.960 0.473 0.000 0.275 4151 G C -0.678 173.790 174.900 -0.720 0.000 1.368 4151 G CA -0.362 44.503 45.100 -0.392 0.000 1.044 4151 G HN 0.725 nan 8.290 nan 0.000 0.543 4152 S N -0.083 115.173 115.700 -0.739 0.000 2.543 4152 S HA 0.533 5.287 4.470 0.473 0.000 0.299 4152 S C -1.433 172.900 174.600 -0.445 0.000 1.125 4152 S CA -0.596 57.353 58.200 -0.419 0.000 1.098 4152 S CB -0.697 62.395 63.200 -0.180 0.000 1.063 4152 S HN 0.326 nan 8.310 nan 0.000 0.493 4153 Y N 2.976 123.358 120.300 0.135 0.000 2.326 4153 Y HA 0.411 5.246 4.550 0.476 0.000 0.331 4153 Y C 0.409 176.369 175.900 0.100 0.000 0.962 4153 Y CA -1.326 56.875 58.100 0.169 0.000 1.167 4153 Y CB 0.830 39.419 38.460 0.215 0.000 1.148 4153 Y HN 0.161 nan 8.280 nan 0.000 0.463 4154 V N 3.854 123.917 119.914 0.248 0.000 2.843 4154 V HA -0.180 4.224 4.120 0.473 0.000 0.305 4154 V C 0.592 176.748 176.094 0.103 0.000 1.120 4154 V CA 0.910 63.305 62.300 0.158 0.000 1.254 4154 V CB 0.200 32.124 31.823 0.168 0.000 0.901 4154 V HN 1.029 nan 8.190 nan 0.000 0.503 4155 D N 0.994 121.425 120.400 0.052 0.000 2.758 4155 D HA -0.275 4.648 4.640 0.473 0.000 0.191 4155 D C 0.557 176.803 176.300 -0.090 0.000 1.036 4155 D CA 2.214 56.215 54.000 0.002 0.000 1.030 4155 D CB -0.823 40.010 40.800 0.055 0.000 1.109 4155 D HN 0.657 nan 8.370 nan 0.000 0.430 4156 F N 0.238 119.995 119.950 -0.322 0.000 2.532 4156 F HA 0.092 4.905 4.527 0.475 0.000 0.278 4156 F C 2.399 178.127 175.800 -0.120 0.000 0.975 4156 F CA 1.454 59.203 58.000 -0.419 0.000 1.292 4156 F CB -0.195 38.181 39.000 -1.041 0.000 1.112 4156 F HN -0.130 nan 8.300 nan 0.000 0.703 4157 T N 0.422 115.080 114.554 0.174 0.000 2.665 4157 T HA -0.169 4.465 4.350 0.473 0.000 0.268 4157 T C 2.067 176.798 174.700 0.051 0.000 1.035 4157 T CA 1.758 63.937 62.100 0.131 0.000 1.151 4157 T CB -1.255 67.665 68.868 0.087 0.000 0.862 4157 T HN 0.468 nan 8.240 nan 0.000 0.438 4158 G N 1.879 110.685 108.800 0.009 0.000 2.545 4158 G HA2 -0.274 3.970 3.960 0.473 0.000 0.217 4158 G HA3 -0.274 3.970 3.960 0.473 0.000 0.217 4158 G C 1.557 176.434 174.900 -0.037 0.000 1.218 4158 G CA 1.085 46.183 45.100 -0.004 0.000 0.787 4158 G HN 0.474 nan 8.290 nan 0.000 0.571 4159 K N -0.460 119.878 120.400 -0.103 0.000 2.063 4159 K HA -0.099 4.505 4.320 0.473 0.000 0.208 4159 K C 2.225 178.722 176.600 -0.172 0.000 1.048 4159 K CA 1.359 57.556 56.287 -0.150 0.000 0.928 4159 K CB -0.385 31.990 32.500 -0.208 0.000 0.713 4159 K HN 0.332 nan 8.250 nan 0.000 0.442 4160 F N 1.796 121.509 119.950 -0.395 0.000 2.069 4160 F HA -0.233 4.578 4.527 0.473 0.000 0.298 4160 F C 1.963 177.679 175.800 -0.139 0.000 1.113 4160 F CA 1.300 59.094 58.000 -0.343 0.000 1.214 4160 F CB -0.197 38.562 39.000 -0.402 0.000 0.978 4160 F HN -0.163 nan 8.300 nan 0.000 0.474 4161 I N 0.842 121.513 120.570 0.168 0.000 2.208 4161 I HA -0.260 4.194 4.170 0.473 0.000 0.245 4161 I C 2.403 178.489 176.117 -0.052 0.000 1.097 4161 I CA 1.319 62.676 61.300 0.094 0.000 1.363 4161 I CB -0.847 37.221 38.000 0.114 0.000 1.051 4161 I HN 0.171 nan 8.210 nan 0.000 0.413 4162 E N 0.576 120.737 120.200 -0.066 0.000 2.033 4162 E HA -0.246 4.387 4.350 0.473 0.000 0.199 4162 E C 2.422 178.947 176.600 -0.125 0.000 1.011 4162 E CA 1.604 57.954 56.400 -0.083 0.000 0.815 4162 E CB -0.321 29.331 29.700 -0.080 0.000 0.755 4162 E HN 0.520 nan 8.360 nan 0.000 0.451 4163 R N -0.439 119.948 120.500 -0.188 0.000 2.115 4163 R HA -0.018 4.605 4.340 0.473 0.000 0.226 4163 R C 2.304 178.452 176.300 -0.253 0.000 1.100 4163 R CA 1.100 57.072 56.100 -0.213 0.000 0.980 4163 R CB -0.249 29.903 30.300 -0.247 0.000 0.875 4163 R HN 0.098 nan 8.270 nan 0.000 0.445 4164 M N 1.448 120.827 119.600 -0.367 0.000 2.236 4164 M HA -0.086 4.677 4.480 0.473 0.000 0.266 4164 M C 2.140 178.353 176.300 -0.145 0.000 1.070 4164 M CA 1.462 56.554 55.300 -0.346 0.000 1.137 4164 M CB -0.155 32.055 32.600 -0.650 0.000 1.378 4164 M HN 0.114 nan 8.290 nan 0.000 0.426 4165 E N 0.804 120.941 120.200 -0.106 0.000 2.136 4165 E HA -0.318 4.316 4.350 0.473 0.000 0.202 4165 E C 0.981 177.561 176.600 -0.032 0.000 1.019 4165 E CA 2.156 58.533 56.400 -0.039 0.000 0.819 4165 E CB -0.302 29.381 29.700 -0.029 0.000 0.739 4165 E HN 0.609 nan 8.360 nan 0.000 0.458 4166 K N -0.327 120.043 120.400 -0.051 0.000 2.437 4166 K HA 0.162 4.765 4.320 0.473 0.000 0.198 4166 K C 1.301 177.877 176.600 -0.039 0.000 1.024 4166 K CA 0.163 56.426 56.287 -0.039 0.000 1.148 4166 K CB 0.506 32.980 32.500 -0.044 0.000 0.860 4166 K HN 0.068 nan 8.250 nan 0.000 0.515 4167 R N -0.632 119.843 120.500 -0.042 0.000 2.507 4167 R HA 0.139 4.763 4.340 0.473 0.000 0.230 4167 R C 0.077 176.376 176.300 -0.002 0.000 0.897 4167 R CA 0.147 56.224 56.100 -0.038 0.000 1.006 4167 R CB 0.847 31.102 30.300 -0.075 0.000 1.341 4167 R HN 0.199 nan 8.270 nan 0.000 0.604 4168 T N -0.078 114.491 114.554 0.025 0.000 2.932 4168 T HA 0.295 4.928 4.350 0.473 0.000 0.289 4168 T C 0.859 175.599 174.700 0.068 0.000 1.039 4168 T CA -0.628 61.523 62.100 0.085 0.000 1.024 4168 T CB 2.778 71.758 68.868 0.186 0.000 1.090 4168 T HN 0.070 nan 8.240 nan 0.000 0.496 4169 R N 1.056 121.604 120.500 0.079 0.000 2.081 4169 R HA 0.109 4.732 4.340 0.473 0.000 0.235 4169 R C 0.192 176.520 176.300 0.047 0.000 1.131 4169 R CA 1.194 57.327 56.100 0.054 0.000 0.960 4169 R CB 0.159 30.491 30.300 0.055 0.000 0.856 4169 R HN 0.455 nan 8.270 nan 0.000 0.436 4170 R N -0.918 119.616 120.500 0.056 0.000 2.725 4170 R HA 0.370 4.994 4.340 0.473 0.000 0.254 4170 R C -1.955 174.372 176.300 0.046 0.000 1.076 4170 R CA -0.395 55.731 56.100 0.044 0.000 0.940 4170 R CB 0.938 31.256 30.300 0.029 0.000 1.260 4170 R HN 0.076 nan 8.270 nan 0.000 0.466 4171 I N 3.229 123.836 120.570 0.060 0.000 2.603 4171 I HA 0.644 5.097 4.170 0.473 0.000 0.300 4171 I C -0.093 176.060 176.117 0.059 0.000 1.017 4171 I CA -1.051 60.298 61.300 0.081 0.000 1.098 4171 I CB 1.774 39.884 38.000 0.184 0.000 1.279 4171 I HN 0.288 nan 8.210 nan 0.000 0.437 4172 R N 5.492 126.018 120.500 0.042 0.000 2.807 4172 R HA 0.688 5.312 4.340 0.473 0.000 0.276 4172 R C -1.126 175.194 176.300 0.032 0.000 0.979 4172 R CA -0.820 55.298 56.100 0.029 0.000 0.928 4172 R CB 2.274 32.580 30.300 0.010 0.000 1.191 4172 R HN 0.562 nan 8.270 nan 0.000 0.471 4173 I N 3.527 124.108 120.570 0.018 0.000 2.583 4173 I HA 0.156 4.610 4.170 0.473 0.000 0.276 4173 I C 1.069 177.178 176.117 -0.013 0.000 1.089 4173 I CA -0.054 61.248 61.300 0.002 0.000 1.103 4173 I CB 1.213 39.210 38.000 -0.005 0.000 1.209 4173 I HN 0.374 nan 8.210 nan 0.000 0.484 4174 L N 3.790 124.992 121.223 -0.035 0.000 2.202 4174 L HA 0.270 4.893 4.340 0.473 0.000 0.205 4174 L C 1.616 178.465 176.870 -0.034 0.000 1.083 4174 L CA 1.007 55.825 54.840 -0.037 0.000 0.790 4174 L CB -0.128 41.889 42.059 -0.069 0.000 0.942 4174 L HN 0.889 nan 8.230 nan 0.000 0.452 4175 G N -0.215 108.552 108.800 -0.054 0.000 2.143 4175 G HA2 -0.214 4.030 3.960 0.473 0.000 0.175 4175 G HA3 -0.214 4.030 3.960 0.473 0.000 0.175 4175 G C 0.217 175.105 174.900 -0.019 0.000 1.004 4175 G CA 0.068 45.155 45.100 -0.021 0.000 0.671 4175 G HN 0.226 nan 8.290 nan 0.000 0.512 4176 S N -0.347 115.293 115.700 -0.101 0.000 2.571 4176 S HA 0.706 5.460 4.470 0.473 0.000 0.238 4176 S C 1.367 175.841 174.600 -0.211 0.000 1.153 4176 S CA 0.718 58.847 58.200 -0.118 0.000 1.141 4176 S CB 0.564 63.670 63.200 -0.156 0.000 1.133 4176 S HN 1.690 nan 8.310 nan 0.000 0.464 4177 A N 4.389 127.175 122.820 -0.057 0.000 1.903 4177 A HA -0.064 4.540 4.320 0.473 0.000 0.219 4177 A C 2.315 179.786 177.584 -0.187 0.000 1.191 4177 A CA 2.441 54.494 52.037 0.026 0.000 0.638 4177 A CB -1.239 17.869 19.000 0.179 0.000 0.823 4177 A HN 1.276 nan 8.150 nan 0.000 0.451 4178 A N -1.079 121.632 122.820 -0.183 0.000 1.873 4178 A HA 0.059 4.663 4.320 0.473 0.000 0.215 4178 A C 2.136 179.509 177.584 -0.351 0.000 1.186 4178 A CA 1.673 53.574 52.037 -0.227 0.000 0.616 4178 A CB -0.610 18.303 19.000 -0.145 0.000 0.823 4178 A HN 0.739 nan 8.150 nan 0.000 0.442 4179 L N 0.617 121.588 121.223 -0.419 0.000 2.046 4179 L HA -0.147 4.477 4.340 0.473 0.000 0.208 4179 L C 1.876 178.218 176.870 -0.881 0.000 1.077 4179 L CA 2.441 56.905 54.840 -0.626 0.000 0.747 4179 L CB -1.052 40.623 42.059 -0.639 0.000 0.896 4179 L HN 0.552 nan 8.230 nan 0.000 0.432 4180 N N -1.305 116.896 118.700 -0.830 0.000 2.188 4180 N HA -0.145 4.879 4.740 0.473 0.000 0.184 4180 N C 1.778 176.766 175.510 -0.869 0.000 1.018 4180 N CA 0.942 53.403 53.050 -0.982 0.000 0.858 4180 N CB -0.068 37.601 38.487 -1.364 0.000 0.989 4180 N HN 0.506 nan 8.380 nan 0.000 0.426 4181 A N 0.528 122.889 122.820 -0.766 0.000 1.929 4181 A HA 0.103 4.707 4.320 0.473 0.000 0.216 4181 A C 2.241 179.661 177.584 -0.272 0.000 1.176 4181 A CA 1.362 53.039 52.037 -0.601 0.000 0.628 4181 A CB -0.751 17.689 19.000 -0.934 0.000 0.816 4181 A HN 0.401 nan 8.150 nan 0.000 0.444 4182 A N -1.183 121.480 122.820 -0.262 0.000 1.902 4182 A HA -0.108 4.496 4.320 0.473 0.000 0.217 4182 A C 1.999 179.595 177.584 0.021 0.000 1.181 4182 A CA 1.470 53.434 52.037 -0.123 0.000 0.623 4182 A CB -0.816 18.072 19.000 -0.187 0.000 0.818 4182 A HN 0.521 nan 8.150 nan 0.000 0.443 4183 Y N -0.083 120.101 120.300 -0.194 0.000 2.465 4183 Y HA -0.104 4.730 4.550 0.473 0.000 0.289 4183 Y C 2.455 178.323 175.900 -0.054 0.000 1.150 4183 Y CA 0.471 58.494 58.100 -0.128 0.000 1.293 4183 Y CB -0.783 37.581 38.460 -0.161 0.000 0.977 4183 Y HN 0.140 nan 8.280 nan 0.000 0.556 4184 V N -1.364 118.625 119.914 0.126 0.000 2.591 4184 V HA -0.106 4.298 4.120 0.473 0.000 0.249 4184 V C 2.422 178.601 176.094 0.141 0.000 1.053 4184 V CA 1.633 64.028 62.300 0.158 0.000 1.068 4184 V CB -0.949 31.025 31.823 0.251 0.000 0.689 4184 V HN 0.429 nan 8.190 nan 0.000 0.462 4185 G N -0.540 108.328 108.800 0.113 0.000 2.511 4185 G HA2 0.015 4.259 3.960 0.473 0.000 0.217 4185 G HA3 0.015 4.259 3.960 0.473 0.000 0.217 4185 G C 1.521 176.455 174.900 0.056 0.000 1.133 4185 G CA 0.808 45.957 45.100 0.081 0.000 0.792 4185 G HN 0.564 nan 8.290 nan 0.000 0.539 4186 A N -0.377 122.486 122.820 0.072 0.000 2.132 4186 A HA 0.471 5.075 4.320 0.473 0.000 0.213 4186 A C 2.011 179.628 177.584 0.056 0.000 1.154 4186 A CA 1.338 53.428 52.037 0.089 0.000 0.753 4186 A CB -0.282 18.803 19.000 0.141 0.000 0.826 4186 A HN 1.477 nan 8.150 nan 0.000 0.469 4187 G N -0.747 108.084 108.800 0.052 0.000 2.132 4187 G HA2 -0.270 3.973 3.960 0.473 0.000 0.234 4187 G HA3 -0.270 3.973 3.960 0.473 0.000 0.234 4187 G C 0.940 175.844 174.900 0.008 0.000 0.989 4187 G CA 0.579 45.703 45.100 0.039 0.000 0.676 4187 G HN 0.523 nan 8.290 nan 0.000 0.522 4188 R N -0.680 119.804 120.500 -0.026 0.000 2.100 4188 R HA 0.300 4.923 4.340 0.473 0.000 0.220 4188 R C 1.307 177.588 176.300 -0.032 0.000 1.091 4188 R CA 1.516 57.560 56.100 -0.093 0.000 0.986 4188 R CB 0.191 30.306 30.300 -0.308 0.000 0.888 4188 R HN 0.820 nan 8.270 nan 0.000 0.444 4189 V N -1.735 118.193 119.914 0.022 0.000 2.769 4189 V HA 0.303 4.707 4.120 0.473 0.000 0.312 4189 V C -0.055 176.087 176.094 0.081 0.000 1.061 4189 V CA -0.929 61.386 62.300 0.024 0.000 0.931 4189 V CB 2.353 34.180 31.823 0.006 0.000 1.010 4189 V HN -0.040 nan 8.190 nan 0.000 0.433 4190 D N 2.250 122.707 120.400 0.094 0.000 2.323 4190 D HA 0.175 5.099 4.640 0.473 0.000 0.209 4190 D C 0.102 176.658 176.300 0.427 0.000 0.973 4190 D CA 1.607 55.751 54.000 0.239 0.000 0.874 4190 D CB 0.399 41.370 40.800 0.285 0.000 0.930 4190 D HN 0.711 nan 8.370 nan 0.000 0.521 4191 F N -1.263 118.822 119.950 0.224 0.000 2.744 4191 F HA 0.536 5.346 4.527 0.472 0.000 0.311 4191 F C -1.945 174.095 175.800 0.400 0.000 1.144 4191 F CA -1.819 56.358 58.000 0.295 0.000 0.938 4191 F CB 1.118 40.257 39.000 0.231 0.000 1.292 4191 F HN -0.239 nan 8.300 nan 0.000 0.444 4192 F N 2.253 122.447 119.950 0.406 0.000 2.581 4192 F HA 0.790 5.601 4.527 0.473 0.000 0.311 4192 F C -1.961 174.126 175.800 0.478 0.000 1.113 4192 F CA -1.091 57.075 58.000 0.276 0.000 0.935 4192 F CB 2.093 41.156 39.000 0.104 0.000 1.232 4192 F HN 0.524 nan 8.300 nan 0.000 0.445 4193 V N 4.252 124.103 119.914 -0.105 0.000 2.407 4193 V HA 0.400 4.803 4.120 0.473 0.000 0.291 4193 V C -0.325 175.574 176.094 -0.325 0.000 1.018 4193 V CA -0.534 61.744 62.300 -0.037 0.000 0.842 4193 V CB 1.736 33.691 31.823 0.221 0.000 0.996 4193 V HN 0.842 nan 8.190 nan 0.000 0.426 4194 T N 0.694 115.089 114.554 -0.266 0.000 2.929 4194 T HA 0.626 5.260 4.350 0.473 0.000 0.284 4194 T C -1.097 173.385 174.700 -0.363 0.000 1.014 4194 T CA -0.617 61.339 62.100 -0.240 0.000 1.051 4194 T CB 1.981 70.783 68.868 -0.110 0.000 1.028 4194 T HN 0.601 nan 8.240 nan 0.000 0.485 4195 W N 3.315 123.939 121.300 -1.126 0.000 2.499 4195 W HA 0.518 5.465 4.660 0.479 0.000 0.320 4195 W C -0.210 175.773 176.519 -0.893 0.000 1.010 4195 W CA -1.167 55.433 57.345 -1.242 0.000 1.267 4195 W CB 0.464 28.861 29.460 -1.772 0.000 1.316 4195 W HN 0.927 nan 8.180 nan 0.000 0.431 4196 R N 5.186 125.142 120.500 -0.906 0.000 2.992 4196 R HA -0.219 4.404 4.340 0.473 0.000 0.263 4196 R C -0.585 175.479 176.300 -0.394 0.000 0.902 4196 R CA 1.211 56.878 56.100 -0.722 0.000 0.667 4196 R CB -2.309 27.392 30.300 -0.999 0.000 1.504 4196 R HN 0.642 nan 8.270 nan 0.000 0.489 4197 I N -1.721 118.713 120.570 -0.227 0.000 2.730 4197 I HA 0.406 4.860 4.170 0.473 0.000 0.298 4197 I C -0.105 175.986 176.117 -0.044 0.000 1.089 4197 I CA -1.621 59.634 61.300 -0.075 0.000 1.041 4197 I CB 2.153 40.156 38.000 0.005 0.000 1.235 4197 I HN 0.144 nan 8.210 nan 0.000 0.423 4198 N N 4.400 123.072 118.700 -0.047 0.000 2.468 4198 N HA 0.261 5.284 4.740 0.473 0.000 0.265 4198 N C -2.206 173.125 175.510 -0.299 0.000 1.199 4198 N CA -1.364 51.598 53.050 -0.147 0.000 0.928 4198 N CB 0.271 38.771 38.487 0.022 0.000 1.059 4198 N HN 0.396 nan 8.380 nan 0.000 0.467 4199 P HA -0.213 nan 4.420 nan 0.000 0.218 4199 P C 0.486 177.497 177.300 -0.481 0.000 1.154 4199 P CA 1.688 64.428 63.100 -0.600 0.000 0.872 4199 P CB -0.058 31.146 31.700 -0.828 0.000 0.790 4200 W N -0.247 121.023 121.300 -0.049 0.000 2.321 4200 W HA -0.170 4.753 4.660 0.439 0.000 0.306 4200 W C 1.785 178.263 176.519 -0.069 0.000 1.217 4200 W CA 0.557 57.857 57.345 -0.074 0.000 1.257 4200 W CB -1.493 27.908 29.460 -0.097 0.000 1.145 4200 W HN -0.074 nan 8.180 nan 0.000 0.509 4201 D N -0.187 120.275 120.400 0.102 0.000 2.378 4201 D HA -0.031 4.892 4.640 0.473 0.000 0.227 4201 D C 1.246 177.537 176.300 -0.015 0.000 1.012 4201 D CA 0.921 54.950 54.000 0.048 0.000 0.905 4201 D CB 0.011 40.839 40.800 0.048 0.000 0.895 4201 D HN 0.125 nan 8.370 nan 0.000 0.532 4202 I N -0.969 119.557 120.570 -0.074 0.000 4.338 4202 I HA 0.223 4.677 4.170 0.473 0.000 0.329 4202 I C 1.696 177.771 176.117 -0.070 0.000 1.378 4202 I CA -0.033 61.206 61.300 -0.102 0.000 1.170 4202 I CB 0.286 38.163 38.000 -0.205 0.000 1.206 4202 I HN -0.156 nan 8.210 nan 0.000 0.432 4203 A N 0.692 123.484 122.820 -0.046 0.000 1.908 4203 A HA -0.111 4.493 4.320 0.473 0.000 0.218 4203 A C 2.446 180.037 177.584 0.011 0.000 1.181 4203 A CA 1.892 53.920 52.037 -0.015 0.000 0.627 4203 A CB -0.777 18.247 19.000 0.040 0.000 0.818 4203 A HN 0.406 nan 8.150 nan 0.000 0.445 4204 A N -0.542 122.288 122.820 0.016 0.000 1.902 4204 A HA 0.138 4.741 4.320 0.473 0.000 0.217 4204 A C 2.415 180.014 177.584 0.026 0.000 1.181 4204 A CA 1.898 53.949 52.037 0.023 0.000 0.623 4204 A CB -1.362 17.649 19.000 0.018 0.000 0.818 4204 A HN 0.727 nan 8.150 nan 0.000 0.443 4205 G N -0.271 108.535 108.800 0.010 0.000 2.418 4205 G HA2 -0.173 4.070 3.960 0.473 0.000 0.217 4205 G HA3 -0.173 4.070 3.960 0.473 0.000 0.217 4205 G C 1.576 176.583 174.900 0.179 0.000 1.158 4205 G CA 1.012 46.124 45.100 0.020 0.000 0.771 4205 G HN 0.472 nan 8.290 nan 0.000 0.545 4206 L N -0.039 121.321 121.223 0.228 0.000 2.013 4206 L HA -0.073 4.550 4.340 0.473 0.000 0.212 4206 L C 2.594 179.530 176.870 0.110 0.000 1.073 4206 L CA 1.454 56.416 54.840 0.203 0.000 0.753 4206 L CB -0.189 41.894 42.059 0.040 0.000 0.890 4206 L HN 0.236 nan 8.230 nan 0.000 0.432 4207 I N -0.518 120.094 120.570 0.071 0.000 2.546 4207 I HA -0.234 4.219 4.170 0.473 0.000 0.255 4207 I C 2.044 178.201 176.117 0.066 0.000 1.163 4207 I CA 1.405 62.738 61.300 0.054 0.000 1.457 4207 I CB -0.152 37.873 38.000 0.042 0.000 1.092 4207 I HN 0.225 nan 8.210 nan 0.000 0.434 4208 I N -1.075 119.539 120.570 0.074 0.000 2.233 4208 I HA -0.218 4.235 4.170 0.473 0.000 0.243 4208 I C 2.382 178.541 176.117 0.070 0.000 1.093 4208 I CA 0.953 62.287 61.300 0.056 0.000 1.380 4208 I CB -0.415 37.602 38.000 0.028 0.000 1.067 4208 I HN -0.005 nan 8.210 nan 0.000 0.413 4209 V N 1.173 121.165 119.914 0.129 0.000 2.343 4209 V HA -0.269 4.135 4.120 0.473 0.000 0.247 4209 V C 2.433 178.591 176.094 0.107 0.000 1.051 4209 V CA 1.786 64.185 62.300 0.165 0.000 1.036 4209 V CB -0.709 31.312 31.823 0.329 0.000 0.654 4209 V HN 0.387 nan 8.190 nan 0.000 0.451 4210 K N -0.384 120.066 120.400 0.084 0.000 2.057 4210 K HA -0.132 4.471 4.320 0.473 0.000 0.206 4210 K C 2.077 178.694 176.600 0.029 0.000 1.050 4210 K CA 1.085 57.398 56.287 0.044 0.000 0.935 4210 K CB -0.214 32.302 32.500 0.026 0.000 0.715 4210 K HN 0.387 nan 8.250 nan 0.000 0.439 4211 E N 0.539 120.757 120.200 0.029 0.000 2.338 4211 E HA -0.079 4.554 4.350 0.473 0.000 0.197 4211 E C 1.584 178.175 176.600 -0.014 0.000 1.007 4211 E CA 0.521 56.927 56.400 0.011 0.000 0.849 4211 E CB 0.071 29.784 29.700 0.023 0.000 0.774 4211 E HN 0.275 nan 8.360 nan 0.000 0.506 4212 A N -0.131 122.688 122.820 -0.002 0.000 2.251 4212 A HA 0.298 4.902 4.320 0.473 0.000 0.209 4212 A C 1.612 179.198 177.584 0.004 0.000 1.187 4212 A CA 0.947 52.976 52.037 -0.014 0.000 0.823 4212 A CB -0.031 18.974 19.000 0.009 0.000 0.846 4212 A HN 0.242 nan 8.150 nan 0.000 0.486 4213 G N -1.997 106.812 108.800 0.014 0.000 2.141 4213 G HA2 -0.013 4.231 3.960 0.473 0.000 0.231 4213 G HA3 -0.013 4.231 3.960 0.473 0.000 0.231 4213 G C 0.695 175.618 174.900 0.038 0.000 0.984 4213 G CA 0.302 45.413 45.100 0.018 0.000 0.660 4213 G HN 1.260 nan 8.290 nan 0.000 0.525 4214 G N -1.090 107.747 108.800 0.060 0.000 2.525 4214 G HA2 0.688 4.932 3.960 0.473 0.000 0.287 4214 G HA3 0.688 4.932 3.960 0.473 0.000 0.287 4214 G C -0.115 174.821 174.900 0.060 0.000 1.350 4214 G CA -0.188 44.969 45.100 0.094 0.000 1.039 4214 G HN 0.721 nan 8.290 nan 0.000 0.513 4215 M N -0.188 119.460 119.600 0.079 0.000 2.327 4215 M HA 0.533 5.297 4.480 0.473 0.000 0.298 4215 M C -1.631 174.655 176.300 -0.024 0.000 1.065 4215 M CA -0.619 54.647 55.300 -0.057 0.000 0.916 4215 M CB 2.345 34.816 32.600 -0.215 0.000 1.630 4215 M HN 0.215 nan 8.290 nan 0.000 0.442 4216 V N 3.033 122.873 119.914 -0.122 0.000 2.447 4216 V HA 0.622 5.026 4.120 0.473 0.000 0.292 4216 V C -0.253 175.779 176.094 -0.104 0.000 1.021 4216 V CA -0.569 61.628 62.300 -0.172 0.000 0.850 4216 V CB 1.285 32.878 31.823 -0.383 0.000 1.005 4216 V HN 0.935 nan 8.190 nan 0.000 0.426 4217 T N -0.075 114.509 114.554 0.049 0.000 2.864 4217 T HA 0.672 5.305 4.350 0.473 0.000 0.289 4217 T C -0.720 174.051 174.700 0.118 0.000 1.082 4217 T CA -0.748 61.406 62.100 0.089 0.000 1.009 4217 T CB 2.290 71.238 68.868 0.133 0.000 1.234 4217 T HN 0.634 nan 8.240 nan 0.000 0.526 4218 D N 0.030 120.445 120.400 0.024 0.000 2.411 4218 D HA 0.166 5.090 4.640 0.473 0.000 0.251 4218 D C 0.954 177.330 176.300 0.126 0.000 1.201 4218 D CA -1.217 52.710 54.000 -0.122 0.000 0.996 4218 D CB 0.137 40.806 40.800 -0.218 0.000 1.101 4218 D HN 0.595 nan 8.370 nan 0.000 0.504 4219 F N -0.644 119.237 119.950 -0.115 0.000 2.449 4219 F HA -0.211 4.602 4.527 0.477 0.000 0.299 4219 F C 2.392 178.190 175.800 -0.003 0.000 1.092 4219 F CA 0.756 58.741 58.000 -0.026 0.000 1.446 4219 F CB 0.114 39.112 39.000 -0.003 0.000 1.084 4219 F HN 0.356 nan 8.300 nan 0.000 0.567 4220 S N -0.929 114.868 115.700 0.162 0.000 2.458 4220 S HA 0.252 5.005 4.470 0.473 0.000 0.223 4220 S C 1.646 176.294 174.600 0.080 0.000 1.019 4220 S CA 0.648 58.902 58.200 0.090 0.000 0.937 4220 S CB 0.695 63.924 63.200 0.048 0.000 0.788 4220 S HN 0.447 nan 8.310 nan 0.000 0.511 4221 G N 0.695 109.558 108.800 0.106 0.000 2.192 4221 G HA2 -0.145 4.098 3.960 0.473 0.000 0.193 4221 G HA3 -0.145 4.098 3.960 0.473 0.000 0.193 4221 G C -0.157 174.780 174.900 0.062 0.000 0.999 4221 G CA -0.227 44.944 45.100 0.118 0.000 0.659 4221 G HN 0.541 nan 8.290 nan 0.000 0.503 4222 K N 0.658 121.082 120.400 0.039 0.000 2.098 4222 K HA 0.462 5.066 4.320 0.473 0.000 0.258 4222 K C 0.225 176.829 176.600 0.007 0.000 0.973 4222 K CA -0.908 55.387 56.287 0.013 0.000 0.898 4222 K CB 1.025 33.530 32.500 0.008 0.000 1.057 4222 K HN 0.052 nan 8.250 nan 0.000 0.447 4223 E N 1.159 121.356 120.200 -0.005 0.000 2.760 4223 E HA -0.127 4.507 4.350 0.473 0.000 0.268 4223 E C -0.537 176.073 176.600 0.016 0.000 0.935 4223 E CA 0.345 56.742 56.400 -0.006 0.000 0.960 4223 E CB 0.467 30.165 29.700 -0.002 0.000 0.931 4223 E HN 0.613 nan 8.360 nan 0.000 0.483 4224 A N 4.433 127.267 122.820 0.024 0.000 2.362 4224 A HA 0.368 4.971 4.320 0.473 0.000 0.276 4224 A C 0.191 177.820 177.584 0.075 0.000 1.153 4224 A CA -0.470 51.619 52.037 0.086 0.000 0.813 4224 A CB 0.030 19.135 19.000 0.175 0.000 1.081 4224 A HN 0.670 nan 8.150 nan 0.000 0.507 4225 N N 0.457 119.203 118.700 0.077 0.000 2.972 4225 N HA 0.526 5.549 4.740 0.473 0.000 0.262 4225 N C 0.499 175.950 175.510 -0.097 0.000 1.478 4225 N CA -0.157 52.897 53.050 0.007 0.000 0.841 4225 N CB 0.726 39.246 38.487 0.055 0.000 1.512 4225 N HN 0.457 nan 8.380 nan 0.000 0.548 4226 A N -0.643 122.005 122.820 -0.288 0.000 2.093 4226 A HA -0.086 4.518 4.320 0.473 0.000 0.222 4226 A C 0.777 178.049 177.584 -0.519 0.000 1.162 4226 A CA 1.302 53.042 52.037 -0.494 0.000 0.655 4226 A CB -1.226 17.492 19.000 -0.471 0.000 0.805 4226 A HN 0.538 nan 8.150 nan 0.000 0.461 4227 F N 0.333 120.243 119.950 -0.067 0.000 2.797 4227 F HA 0.161 4.704 4.527 0.025 0.000 0.302 4227 F C 1.147 176.852 175.800 -0.159 0.000 1.130 4227 F CA -0.054 57.895 58.000 -0.086 0.000 1.387 4227 F CB -0.318 38.647 39.000 -0.059 0.000 1.107 4227 F HN -0.070 nan 8.300 nan 0.000 0.577 4228 S N 0.448 116.081 115.700 -0.111 0.000 2.610 4228 S HA 0.320 5.074 4.470 0.473 0.000 0.273 4228 S C 1.009 175.316 174.600 -0.487 0.000 1.274 4228 S CA -0.617 57.365 58.200 -0.363 0.000 1.023 4228 S CB 1.438 64.302 63.200 -0.560 0.000 0.962 4228 S HN 0.211 nan 8.310 nan 0.000 0.523 4229 K N 0.638 120.632 120.400 -0.676 0.000 2.504 4229 K HA 0.332 4.936 4.320 0.473 0.000 0.203 4229 K C -0.270 175.843 176.600 -0.811 0.000 1.350 4229 K CA 0.268 56.204 56.287 -0.585 0.000 0.953 4229 K CB 0.093 32.319 32.500 -0.456 0.000 1.243 4229 K HN 0.270 nan 8.250 nan 0.000 0.534 4230 N N 0.393 118.411 118.700 -1.138 0.000 2.284 4230 N HA 0.457 5.481 4.740 0.473 0.000 0.300 4230 N C -1.286 173.394 175.510 -1.383 0.000 1.047 4230 N CA -0.424 51.818 53.050 -1.348 0.000 0.821 4230 N CB 1.530 38.809 38.487 -2.013 0.000 1.337 4230 N HN -0.065 nan 8.380 nan 0.000 0.482 4231 F N 0.587 120.245 119.950 -0.486 0.000 2.611 4231 F HA 0.643 5.449 4.527 0.465 0.000 0.324 4231 F C 0.149 176.043 175.800 0.157 0.000 1.061 4231 F CA -0.815 57.103 58.000 -0.136 0.000 0.954 4231 F CB 1.917 40.865 39.000 -0.086 0.000 1.301 4231 F HN 0.117 nan 8.300 nan 0.000 0.482 4232 I N 2.042 122.807 120.570 0.324 0.000 2.534 4232 I HA 0.291 4.744 4.170 0.473 0.000 0.286 4232 I C -1.585 174.694 176.117 0.270 0.000 1.094 4232 I CA -0.392 61.114 61.300 0.342 0.000 1.055 4232 I CB 1.588 39.698 38.000 0.184 0.000 1.225 4232 I HN 0.305 nan 8.210 nan 0.000 0.435 4233 F N 4.548 124.711 119.950 0.355 0.000 2.427 4233 F HA 0.659 5.470 4.527 0.474 0.000 0.346 4233 F C 0.614 176.657 175.800 0.406 0.000 1.120 4233 F CA -0.456 57.767 58.000 0.371 0.000 1.033 4233 F CB 1.947 41.162 39.000 0.359 0.000 1.126 4233 F HN 0.462 nan 8.300 nan 0.000 0.462 4234 S N 0.829 116.844 115.700 0.525 0.000 2.656 4234 S HA 0.331 5.084 4.470 0.473 0.000 0.273 4234 S C 0.025 174.824 174.600 0.332 0.000 1.168 4234 S CA -0.866 57.611 58.200 0.462 0.000 0.817 4234 S CB 1.271 64.740 63.200 0.450 0.000 1.146 4234 S HN 0.502 nan 8.310 nan 0.000 0.475 4235 N N 0.336 119.199 118.700 0.272 0.000 2.515 4235 N HA 0.237 5.261 4.740 0.473 0.000 0.185 4235 N C 1.379 176.975 175.510 0.143 0.000 1.109 4235 N CA 1.000 54.159 53.050 0.183 0.000 0.903 4235 N CB -0.563 38.016 38.487 0.154 0.000 0.969 4235 N HN 1.775 nan 8.380 nan 0.000 0.450 4236 G N -0.809 108.097 108.800 0.175 0.000 2.157 4236 G HA2 -0.251 3.993 3.960 0.473 0.000 0.248 4236 G HA3 -0.251 3.993 3.960 0.473 0.000 0.248 4236 G C 0.413 175.370 174.900 0.096 0.000 0.979 4236 G CA 0.528 45.695 45.100 0.112 0.000 0.650 4236 G HN 0.305 nan 8.290 nan 0.000 0.529 4237 L N -0.255 121.031 121.223 0.105 0.000 2.515 4237 L HA 0.437 5.061 4.340 0.473 0.000 0.223 4237 L C 1.705 178.613 176.870 0.063 0.000 1.079 4237 L CA 1.482 56.366 54.840 0.073 0.000 0.857 4237 L CB 0.337 42.437 42.059 0.068 0.000 1.050 4237 L HN 0.509 nan 8.230 nan 0.000 0.476 4238 I N -5.887 114.726 120.570 0.071 0.000 3.817 4238 I HA 0.305 4.759 4.170 0.473 0.000 0.322 4238 I C 1.556 177.651 176.117 -0.037 0.000 1.512 4238 I CA -0.262 61.041 61.300 0.004 0.000 1.066 4238 I CB -0.919 37.064 38.000 -0.029 0.000 1.336 4238 I HN -0.045 nan 8.210 nan 0.000 0.539 4239 H N 1.784 120.834 119.070 -0.032 0.000 2.319 4239 H HA -0.136 4.703 4.556 0.472 0.000 0.299 4239 H C 1.410 176.702 175.328 -0.060 0.000 1.092 4239 H CA 2.698 58.727 56.048 -0.031 0.000 1.302 4239 H CB 0.308 30.076 29.762 0.010 0.000 1.373 4239 H HN 0.334 nan 8.280 nan 0.000 0.497 4240 D N 0.129 120.567 120.400 0.064 0.000 2.117 4240 D HA -0.125 4.799 4.640 0.473 0.000 0.197 4240 D C 2.101 178.353 176.300 -0.080 0.000 0.987 4240 D CA 1.287 55.290 54.000 0.005 0.000 0.829 4240 D CB -0.306 40.506 40.800 0.019 0.000 0.961 4240 D HN 0.482 nan 8.370 nan 0.000 0.460 4241 E N 0.213 120.350 120.200 -0.104 0.000 2.118 4241 E HA -0.119 4.514 4.350 0.473 0.000 0.195 4241 E C 2.260 178.727 176.600 -0.221 0.000 0.992 4241 E CA 0.424 56.737 56.400 -0.144 0.000 0.804 4241 E CB -0.204 29.411 29.700 -0.142 0.000 0.741 4241 E HN 0.102 nan 8.360 nan 0.000 0.458 4242 V N -0.032 119.691 119.914 -0.317 0.000 2.270 4242 V HA -0.218 4.186 4.120 0.473 0.000 0.245 4242 V C 2.215 178.144 176.094 -0.273 0.000 1.043 4242 V CA 1.353 63.411 62.300 -0.403 0.000 1.014 4242 V CB -0.427 31.036 31.823 -0.599 0.000 0.645 4242 V HN 0.142 nan 8.190 nan 0.000 0.447 4243 V N 0.369 120.139 119.914 -0.240 0.000 2.324 4243 V HA -0.349 4.055 4.120 0.473 0.000 0.250 4243 V C 2.440 178.449 176.094 -0.143 0.000 1.060 4243 V CA 2.509 64.710 62.300 -0.164 0.000 1.042 4243 V CB -0.795 30.991 31.823 -0.062 0.000 0.650 4243 V HN 0.596 nan 8.190 nan 0.000 0.450 4244 K N 0.076 120.400 120.400 -0.127 0.000 2.026 4244 K HA -0.167 4.437 4.320 0.473 0.000 0.208 4244 K C 2.052 178.572 176.600 -0.133 0.000 1.048 4244 K CA 1.937 58.159 56.287 -0.108 0.000 0.929 4244 K CB -0.192 32.251 32.500 -0.095 0.000 0.713 4244 K HN 0.365 nan 8.250 nan 0.000 0.439 4245 V N 0.981 120.791 119.914 -0.173 0.000 2.427 4245 V HA -0.185 4.219 4.120 0.473 0.000 0.248 4245 V C 2.377 178.344 176.094 -0.212 0.000 1.051 4245 V CA 1.287 63.466 62.300 -0.202 0.000 1.048 4245 V CB -0.051 31.618 31.823 -0.257 0.000 0.666 4245 V HN 0.154 nan 8.190 nan 0.000 0.456 4246 V N 0.553 120.343 119.914 -0.207 0.000 2.358 4246 V HA -0.212 4.191 4.120 0.473 0.000 0.246 4246 V C 2.290 178.263 176.094 -0.201 0.000 1.047 4246 V CA 1.924 64.093 62.300 -0.218 0.000 1.035 4246 V CB -0.818 30.742 31.823 -0.438 0.000 0.658 4246 V HN 0.568 nan 8.190 nan 0.000 0.452 4247 N N 0.087 118.687 118.700 -0.166 0.000 2.309 4247 N HA -0.149 4.874 4.740 0.473 0.000 0.182 4247 N C 1.803 177.279 175.510 -0.056 0.000 1.018 4247 N CA 1.152 54.155 53.050 -0.079 0.000 0.876 4247 N CB -0.066 38.389 38.487 -0.052 0.000 0.972 4247 N HN 0.637 nan 8.380 nan 0.000 0.434 4248 E N 0.187 120.332 120.200 -0.091 0.000 2.107 4248 E HA -0.060 4.574 4.350 0.473 0.000 0.191 4248 E C 1.978 178.525 176.600 -0.089 0.000 0.982 4248 E CA 0.569 56.919 56.400 -0.084 0.000 0.809 4248 E CB 0.195 29.831 29.700 -0.106 0.000 0.756 4248 E HN 0.078 nan 8.360 nan 0.000 0.459 4249 V N 1.046 120.883 119.914 -0.128 0.000 2.270 4249 V HA -0.236 4.168 4.120 0.473 0.000 0.245 4249 V C 2.388 178.442 176.094 -0.068 0.000 1.043 4249 V CA 1.383 63.583 62.300 -0.167 0.000 1.014 4249 V CB -0.513 31.120 31.823 -0.317 0.000 0.645 4249 V HN 0.126 nan 8.190 nan 0.000 0.447 4250 V N -0.050 119.881 119.914 0.029 0.000 2.439 4250 V HA -0.273 4.131 4.120 0.473 0.000 0.253 4250 V C 2.598 178.752 176.094 0.100 0.000 1.074 4250 V CA 1.998 64.393 62.300 0.158 0.000 1.076 4250 V CB -0.714 31.235 31.823 0.210 0.000 0.664 4250 V HN 0.573 nan 8.190 nan 0.000 0.461 4251 E N -0.132 120.092 120.200 0.039 0.000 2.072 4251 E HA -0.211 4.423 4.350 0.473 0.000 0.190 4251 E C 2.256 178.867 176.600 0.017 0.000 0.982 4251 E CA 1.188 57.604 56.400 0.027 0.000 0.803 4251 E CB -0.182 29.520 29.700 0.002 0.000 0.755 4251 E HN 0.774 nan 8.360 nan 0.000 0.453 4252 E N 0.673 120.868 120.200 -0.009 0.000 2.160 4252 E HA -0.168 4.466 4.350 0.473 0.000 0.195 4252 E C 2.117 178.720 176.600 0.004 0.000 0.991 4252 E CA 0.683 57.072 56.400 -0.018 0.000 0.810 4252 E CB -0.022 29.645 29.700 -0.054 0.000 0.742 4252 E HN 0.180 nan 8.360 nan 0.000 0.466 4253 I N 0.330 120.915 120.570 0.026 0.000 2.086 4253 I HA -0.073 4.381 4.170 0.473 0.000 0.233 4253 I C 1.580 177.745 176.117 0.079 0.000 1.060 4253 I CA 1.224 62.563 61.300 0.064 0.000 1.326 4253 I CB -0.351 37.730 38.000 0.135 0.000 1.067 4253 I HN 0.112 nan 8.210 nan 0.000 0.398 4254 G N 0.000 108.858 108.800 0.096 0.000 5.446 4254 G HA2 0.000 4.244 3.960 0.473 0.000 0.244 4254 G HA3 0.000 4.244 3.960 0.473 0.000 0.244 4254 G CA 0.000 45.149 45.100 0.082 0.000 0.502 4254 G HN 0.000 nan 8.290 nan 0.000 0.925