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 1wvi_1_D DATA FIRST_RESID 4002 DATA SEQUENCE TYKGYLIDLD GTIYKGKDRI PAGEDFVKRL QERQLPYILV TNNTTRTPEM DATA SEQUENCE VQEMLATSFN IKTPLETIYT ATLATIDYMN DMKRGKTAYV IGETGLKKAV DATA SEQUENCE AEAGYREDSE NPAYVVVGLD TNLTYEKLTL ATLAIQKGAV FIGTNPDLNI DATA SEQUENCE PTERGLLPGA GAILFLLEKA TRVKPIIIGK PEAVIMNKAL DRLGVKRHEA DATA SEQUENCE IMVGDNYLTD ITAGIKNDIA TLLVTTGFTK PEEVPALPIQ PDFVLSSLAE DATA SEQUENCE WDF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 4002 T C 0.000 174.578 174.700 -0.203 0.000 1.109 4002 T CA 0.000 62.016 62.100 -0.140 0.000 1.349 4002 T CB 0.000 68.857 68.868 -0.019 0.000 0.612 4003 Y N 2.397 122.800 120.300 0.172 0.000 2.316 4003 Y HA 0.390 4.940 4.550 -0.000 0.000 0.331 4003 Y C 1.628 177.605 175.900 0.128 0.000 1.083 4003 Y CA -0.566 57.591 58.100 0.096 0.000 1.206 4003 Y CB 1.088 39.562 38.460 0.023 0.000 1.195 4003 Y HN 0.422 nan 8.280 nan 0.000 0.497 4004 K N 1.960 122.468 120.400 0.180 0.000 2.354 4004 K HA 0.273 4.593 4.320 -0.000 0.000 0.194 4004 K C 0.509 177.220 176.600 0.185 0.000 1.045 4004 K CA 0.246 56.632 56.287 0.165 0.000 1.026 4004 K CB 0.814 33.356 32.500 0.070 0.000 0.866 4004 K HN 0.803 nan 8.250 nan 0.000 0.530 4005 G N 0.261 109.121 108.800 0.100 0.000 2.667 4005 G HA2 0.548 4.508 3.960 -0.000 0.000 0.298 4005 G HA3 0.548 4.508 3.960 -0.000 0.000 0.298 4005 G C -1.831 173.043 174.900 -0.042 0.000 1.377 4005 G CA -0.434 44.745 45.100 0.131 0.000 0.964 4005 G HN -0.090 nan 8.290 nan 0.000 0.493 4006 Y N 0.322 120.718 120.300 0.160 0.000 2.350 4006 Y HA 0.547 5.097 4.550 -0.000 0.000 0.338 4006 Y C 0.141 176.123 175.900 0.136 0.000 0.961 4006 Y CA -0.790 57.398 58.100 0.148 0.000 1.100 4006 Y CB 2.317 40.908 38.460 0.219 0.000 1.179 4006 Y HN 0.276 nan 8.280 nan 0.000 0.454 4007 L N 5.545 126.860 121.223 0.154 0.000 2.296 4007 L HA 0.641 4.980 4.340 -0.000 0.000 0.286 4007 L C -0.765 176.177 176.870 0.119 0.000 1.023 4007 L CA -0.523 54.386 54.840 0.116 0.000 0.812 4007 L CB 1.204 43.285 42.059 0.036 0.000 1.223 4007 L HN 0.543 nan 8.230 nan 0.000 0.421 4008 I N 1.646 122.301 120.570 0.141 0.000 2.533 4008 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 4008 I C -0.599 175.550 176.117 0.054 0.000 1.056 4008 I CA -0.719 60.637 61.300 0.094 0.000 1.057 4008 I CB 2.380 40.477 38.000 0.161 0.000 1.240 4008 I HN 0.468 nan 8.210 nan 0.000 0.423 4009 D N 4.333 124.727 120.400 -0.011 0.000 2.362 4009 D HA 0.283 4.922 4.640 -0.000 0.000 0.242 4009 D C 0.415 176.695 176.300 -0.034 0.000 1.132 4009 D CA 0.173 54.154 54.000 -0.032 0.000 0.907 4009 D CB 1.262 42.017 40.800 -0.076 0.000 1.195 4009 D HN 0.386 nan 8.370 nan 0.000 0.429 4010 L N 1.011 122.218 121.223 -0.028 0.000 2.140 4010 L HA 0.119 4.459 4.340 -0.000 0.000 0.201 4010 L C 0.640 177.340 176.870 -0.283 0.000 1.191 4010 L CA 0.045 54.884 54.840 -0.001 0.000 0.825 4010 L CB -0.376 41.762 42.059 0.132 0.000 0.970 4010 L HN 0.460 nan 8.230 nan 0.000 0.477 4011 D N -0.444 119.719 120.400 -0.394 0.000 2.450 4011 D HA 0.291 4.931 4.640 -0.000 0.000 0.247 4011 D C 0.773 176.778 176.300 -0.492 0.000 1.162 4011 D CA 1.396 54.926 54.000 -0.783 0.000 0.879 4011 D CB 0.940 41.492 40.800 -0.414 0.000 1.163 4011 D HN 0.550 nan 8.370 nan 0.000 0.472 4012 G N 2.398 110.871 108.800 -0.545 0.000 2.234 4012 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.235 4012 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.235 4012 G C 1.143 175.904 174.900 -0.232 0.000 0.997 4012 G CA 0.592 45.524 45.100 -0.280 0.000 0.623 4012 G HN 0.573 nan 8.290 nan 0.000 0.514 4013 T N 0.374 114.763 114.554 -0.275 0.000 3.111 4013 T HA 0.282 4.632 4.350 -0.000 0.000 0.236 4013 T C 2.144 176.735 174.700 -0.182 0.000 0.984 4013 T CA 1.137 63.114 62.100 -0.205 0.000 1.195 4013 T CB 0.016 68.775 68.868 -0.181 0.000 0.929 4013 T HN 0.829 nan 8.240 nan 0.000 0.431 4014 I N -0.334 120.145 120.570 -0.152 0.000 3.928 4014 I HA 0.462 4.631 4.170 -0.000 0.000 0.335 4014 I C -0.189 175.919 176.117 -0.015 0.000 1.325 4014 I CA -0.666 60.608 61.300 -0.044 0.000 1.107 4014 I CB -0.023 38.006 38.000 0.048 0.000 1.014 4014 I HN 0.353 nan 8.210 nan 0.000 0.400 4015 Y N -0.571 119.556 120.300 -0.288 0.000 2.889 4015 Y HA 0.528 5.078 4.550 -0.000 0.000 0.379 4015 Y C -1.782 173.971 175.900 -0.246 0.000 1.179 4015 Y CA -1.858 56.001 58.100 -0.401 0.000 1.178 4015 Y CB 0.510 38.343 38.460 -1.045 0.000 1.460 4015 Y HN 0.008 nan 8.280 nan 0.000 0.472 4016 K N 2.428 122.743 120.400 -0.141 0.000 2.637 4016 K HA 0.565 4.885 4.320 -0.000 0.000 0.248 4016 K C 0.435 177.065 176.600 0.051 0.000 0.971 4016 K CA 0.130 56.326 56.287 -0.151 0.000 0.858 4016 K CB 1.304 33.754 32.500 -0.083 0.000 1.170 4016 K HN 1.737 nan 8.250 nan 0.000 0.443 4017 G N 3.910 112.749 108.800 0.065 0.000 2.583 4017 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.292 4017 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.292 4017 G C 0.261 175.353 174.900 0.319 0.000 1.203 4017 G CA 0.530 45.730 45.100 0.167 0.000 0.987 4017 G HN 0.591 nan 8.290 nan 0.000 0.554 4018 K N 1.807 122.351 120.400 0.241 0.000 2.361 4018 K HA 0.255 4.575 4.320 -0.000 0.000 0.196 4018 K C 0.498 177.284 176.600 0.310 0.000 1.039 4018 K CA 0.835 57.277 56.287 0.259 0.000 1.001 4018 K CB 0.033 32.617 32.500 0.139 0.000 0.795 4018 K HN 0.503 nan 8.250 nan 0.000 0.495 4019 D N 1.587 122.140 120.400 0.255 0.000 2.339 4019 D HA 0.085 4.725 4.640 -0.000 0.000 0.245 4019 D C 0.278 176.755 176.300 0.295 0.000 1.115 4019 D CA -0.098 54.036 54.000 0.224 0.000 0.917 4019 D CB 0.757 41.635 40.800 0.129 0.000 1.192 4019 D HN 0.099 nan 8.370 nan 0.000 0.428 4020 R N 0.517 121.180 120.500 0.271 0.000 2.782 4020 R HA 0.755 5.095 4.340 -0.000 0.000 0.258 4020 R C -0.400 175.968 176.300 0.114 0.000 1.055 4020 R CA -0.918 55.324 56.100 0.238 0.000 1.065 4020 R CB 1.125 31.663 30.300 0.397 0.000 1.172 4020 R HN 0.312 nan 8.270 nan 0.000 0.510 4021 I N 1.794 122.405 120.570 0.069 0.000 2.495 4021 I HA 0.215 4.385 4.170 -0.000 0.000 0.277 4021 I C -1.668 174.481 176.117 0.053 0.000 1.045 4021 I CA -2.401 58.922 61.300 0.038 0.000 1.135 4021 I CB 2.247 40.241 38.000 -0.010 0.000 1.241 4021 I HN 0.480 nan 8.210 nan 0.000 0.469 4022 P HA -0.272 nan 4.420 nan 0.000 0.217 4022 P C 1.416 178.757 177.300 0.068 0.000 1.151 4022 P CA 1.625 64.767 63.100 0.071 0.000 0.849 4022 P CB 0.418 32.155 31.700 0.062 0.000 0.787 4023 A N 0.264 123.118 122.820 0.056 0.000 1.933 4023 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 4023 A C 2.642 180.279 177.584 0.088 0.000 1.175 4023 A CA 2.061 54.139 52.037 0.068 0.000 0.628 4023 A CB -1.850 17.174 19.000 0.041 0.000 0.814 4023 A HN 0.319 nan 8.150 nan 0.000 0.444 4024 G N -0.313 108.514 108.800 0.045 0.000 2.404 4024 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.215 4024 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.215 4024 G C 1.397 176.363 174.900 0.109 0.000 1.174 4024 G CA 0.948 46.072 45.100 0.040 0.000 0.780 4024 G HN 0.653 nan 8.290 nan 0.000 0.537 4025 E N 0.295 120.549 120.200 0.090 0.000 2.085 4025 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 4025 E C 2.088 178.740 176.600 0.086 0.000 0.994 4025 E CA 1.177 57.633 56.400 0.093 0.000 0.801 4025 E CB -0.138 29.622 29.700 0.100 0.000 0.743 4025 E HN 0.473 nan 8.360 nan 0.000 0.453 4026 D N 0.015 120.474 120.400 0.099 0.000 2.144 4026 D HA -0.179 4.461 4.640 -0.000 0.000 0.199 4026 D C 1.624 177.989 176.300 0.108 0.000 0.984 4026 D CA 0.675 54.728 54.000 0.088 0.000 0.834 4026 D CB -0.131 40.727 40.800 0.097 0.000 0.955 4026 D HN 0.109 nan 8.370 nan 0.000 0.465 4027 F N 0.173 120.127 119.950 0.006 0.000 2.095 4027 F HA -0.201 4.325 4.527 -0.000 0.000 0.298 4027 F C 2.105 177.859 175.800 -0.076 0.000 1.104 4027 F CA 1.241 59.252 58.000 0.017 0.000 1.232 4027 F CB -0.172 38.815 39.000 -0.022 0.000 0.987 4027 F HN -0.102 nan 8.300 nan 0.000 0.475 4028 V N 0.561 120.472 119.914 -0.006 0.000 2.307 4028 V HA -0.304 3.816 4.120 -0.000 0.000 0.245 4028 V C 2.259 178.173 176.094 -0.300 0.000 1.045 4028 V CA 2.194 64.338 62.300 -0.261 0.000 1.024 4028 V CB -0.714 31.024 31.823 -0.141 0.000 0.651 4028 V HN 0.275 nan 8.190 nan 0.000 0.449 4029 K N -0.125 120.189 120.400 -0.144 0.000 2.063 4029 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 4029 K C 2.400 178.889 176.600 -0.185 0.000 1.048 4029 K CA 1.476 57.690 56.287 -0.122 0.000 0.928 4029 K CB -0.281 32.190 32.500 -0.048 0.000 0.713 4029 K HN 0.368 nan 8.250 nan 0.000 0.442 4030 R N 0.804 121.178 120.500 -0.211 0.000 2.081 4030 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 4030 R C 2.407 178.378 176.300 -0.548 0.000 1.131 4030 R CA 1.141 57.067 56.100 -0.290 0.000 0.960 4030 R CB -0.409 29.796 30.300 -0.158 0.000 0.856 4030 R HN 0.172 nan 8.270 nan 0.000 0.436 4031 L N 0.666 121.480 121.223 -0.682 0.000 2.017 4031 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 4031 L C 2.559 179.181 176.870 -0.412 0.000 1.073 4031 L CA 1.546 55.939 54.840 -0.745 0.000 0.745 4031 L CB -0.400 41.180 42.059 -0.798 0.000 0.894 4031 L HN 0.259 nan 8.230 nan 0.000 0.432 4032 Q N -0.333 119.283 119.800 -0.306 0.000 2.084 4032 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 4032 Q C 2.119 178.047 176.000 -0.119 0.000 0.978 4032 Q CA 1.595 57.329 55.803 -0.115 0.000 0.844 4032 Q CB -0.092 28.607 28.738 -0.065 0.000 0.898 4032 Q HN 0.539 nan 8.270 nan 0.000 0.426 4033 E N 0.122 120.221 120.200 -0.169 0.000 2.077 4033 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 4033 E C 1.783 178.292 176.600 -0.151 0.000 0.989 4033 E CA 0.655 56.972 56.400 -0.138 0.000 0.800 4033 E CB 0.142 29.759 29.700 -0.138 0.000 0.746 4033 E HN 0.190 nan 8.360 nan 0.000 0.452 4034 R N 0.443 120.801 120.500 -0.238 0.000 2.299 4034 R HA 0.039 4.379 4.340 -0.000 0.000 0.197 4034 R C 0.295 176.514 176.300 -0.136 0.000 0.971 4034 R CA 0.230 56.202 56.100 -0.215 0.000 1.030 4034 R CB -0.252 29.832 30.300 -0.359 0.000 0.932 4034 R HN 0.282 nan 8.270 nan 0.000 0.477 4035 Q N 0.435 120.169 119.800 -0.111 0.000 2.475 4035 Q HA -0.159 4.181 4.340 -0.000 0.000 0.280 4035 Q C -0.866 175.128 176.000 -0.010 0.000 1.234 4035 Q CA 0.416 56.196 55.803 -0.038 0.000 0.873 4035 Q CB -1.856 26.867 28.738 -0.025 0.000 1.256 4035 Q HN 0.328 nan 8.270 nan 0.000 0.475 4036 L N 2.118 123.320 121.223 -0.036 0.000 2.290 4036 L HA 0.386 4.726 4.340 -0.000 0.000 0.284 4036 L C -1.416 175.564 176.870 0.182 0.000 1.078 4036 L CA -1.895 52.976 54.840 0.051 0.000 0.815 4036 L CB 0.372 42.421 42.059 -0.016 0.000 1.162 4036 L HN -0.063 nan 8.230 nan 0.000 0.435 4037 P HA 0.083 nan 4.420 nan 0.000 0.269 4037 P C -1.549 175.933 177.300 0.304 0.000 1.209 4037 P CA 0.192 63.389 63.100 0.161 0.000 0.776 4037 P CB 0.572 32.317 31.700 0.076 0.000 0.876 4038 Y N 0.111 120.462 120.300 0.086 0.000 2.592 4038 Y HA 0.733 5.283 4.550 -0.000 0.000 0.334 4038 Y C -1.821 174.129 175.900 0.083 0.000 1.136 4038 Y CA -1.578 56.597 58.100 0.125 0.000 1.042 4038 Y CB 0.703 39.240 38.460 0.129 0.000 1.325 4038 Y HN 0.096 nan 8.280 nan 0.000 0.457 4039 I N 3.350 123.991 120.570 0.118 0.000 2.569 4039 I HA 0.368 4.538 4.170 -0.000 0.000 0.290 4039 I C -1.411 174.810 176.117 0.173 0.000 1.088 4039 I CA -0.757 60.566 61.300 0.037 0.000 1.047 4039 I CB 2.097 40.094 38.000 -0.005 0.000 1.237 4039 I HN 0.508 nan 8.210 nan 0.000 0.421 4040 L N 6.938 128.268 121.223 0.178 0.000 2.281 4040 L HA 0.497 4.837 4.340 -0.000 0.000 0.285 4040 L C -0.250 176.707 176.870 0.146 0.000 1.074 4040 L CA -0.492 54.459 54.840 0.183 0.000 0.817 4040 L CB 0.810 42.985 42.059 0.192 0.000 1.168 4040 L HN 0.199 nan 8.230 nan 0.000 0.434 4041 V N 2.628 122.611 119.914 0.116 0.000 2.384 4041 V HA 0.612 4.732 4.120 -0.000 0.000 0.287 4041 V C 0.316 176.433 176.094 0.038 0.000 1.020 4041 V CA -0.445 61.913 62.300 0.096 0.000 0.850 4041 V CB 1.782 33.661 31.823 0.094 0.000 0.987 4041 V HN 0.876 nan 8.190 nan 0.000 0.436 4042 T N 2.454 117.014 114.554 0.011 0.000 2.900 4042 T HA 0.350 4.700 4.350 -0.000 0.000 0.295 4042 T C 0.551 175.218 174.700 -0.056 0.000 1.044 4042 T CA -0.521 61.568 62.100 -0.017 0.000 0.995 4042 T CB 1.481 70.353 68.868 0.007 0.000 1.072 4042 T HN 0.702 nan 8.240 nan 0.000 0.473 4043 N N 2.479 121.140 118.700 -0.065 0.000 2.398 4043 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 4043 N C 0.242 175.708 175.510 -0.073 0.000 1.122 4043 N CA -0.202 52.799 53.050 -0.082 0.000 0.866 4043 N CB 0.080 38.514 38.487 -0.088 0.000 0.970 4043 N HN 0.559 nan 8.380 nan 0.000 0.462 4044 N N 0.676 119.345 118.700 -0.052 0.000 2.447 4044 N HA -0.050 4.690 4.740 -0.000 0.000 0.263 4044 N C 0.861 176.343 175.510 -0.048 0.000 1.226 4044 N CA 0.440 53.468 53.050 -0.037 0.000 0.906 4044 N CB 0.737 39.221 38.487 -0.006 0.000 1.060 4044 N HN 0.009 nan 8.380 nan 0.000 0.468 4045 T N -1.412 113.114 114.554 -0.047 0.000 3.044 4045 T HA 0.042 4.391 4.350 -0.000 0.000 0.260 4045 T C 1.424 176.101 174.700 -0.038 0.000 1.019 4045 T CA 0.387 62.455 62.100 -0.054 0.000 0.921 4045 T CB -0.284 68.546 68.868 -0.064 0.000 1.053 4045 T HN 0.581 nan 8.240 nan 0.000 0.533 4046 T N -0.152 114.389 114.554 -0.023 0.000 2.983 4046 T HA 0.273 4.623 4.350 -0.000 0.000 0.250 4046 T C 0.993 175.689 174.700 -0.007 0.000 1.037 4046 T CA -0.212 61.880 62.100 -0.014 0.000 1.142 4046 T CB -0.134 68.732 68.868 -0.004 0.000 0.876 4046 T HN 0.260 nan 8.240 nan 0.000 0.455 4047 R N 2.752 123.252 120.500 0.000 0.000 2.349 4047 R HA 0.471 4.811 4.340 -0.000 0.000 0.299 4047 R C 0.407 176.707 176.300 0.001 0.000 1.027 4047 R CA -0.304 55.800 56.100 0.007 0.000 0.958 4047 R CB 1.254 31.568 30.300 0.023 0.000 1.047 4047 R HN 0.536 nan 8.270 nan 0.000 0.468 4048 T N 0.026 114.581 114.554 0.001 0.000 2.766 4048 T HA 0.132 4.482 4.350 -0.000 0.000 0.295 4048 T C -1.758 172.948 174.700 0.009 0.000 1.024 4048 T CA -1.523 60.577 62.100 -0.001 0.000 1.018 4048 T CB 0.908 69.777 68.868 0.001 0.000 1.002 4048 T HN 0.244 nan 8.240 nan 0.000 0.532 4049 P HA -0.069 nan 4.420 nan 0.000 0.215 4049 P C 1.309 178.625 177.300 0.027 0.000 1.153 4049 P CA 1.052 64.167 63.100 0.025 0.000 0.853 4049 P CB 0.024 31.742 31.700 0.031 0.000 0.788 4050 E N -0.950 119.262 120.200 0.020 0.000 2.058 4050 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 4050 E C 2.043 178.652 176.600 0.016 0.000 0.997 4050 E CA 1.440 57.850 56.400 0.017 0.000 0.801 4050 E CB -1.037 28.669 29.700 0.011 0.000 0.746 4050 E HN 0.253 nan 8.360 nan 0.000 0.450 4051 M N -0.081 119.527 119.600 0.013 0.000 2.080 4051 M HA -0.175 4.305 4.480 -0.000 0.000 0.260 4051 M C 2.207 178.519 176.300 0.020 0.000 1.068 4051 M CA 1.161 56.468 55.300 0.012 0.000 1.109 4051 M CB -0.364 32.242 32.600 0.011 0.000 1.342 4051 M HN 0.009 nan 8.290 nan 0.000 0.405 4052 V N 0.291 120.224 119.914 0.032 0.000 2.295 4052 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 4052 V C 2.385 178.509 176.094 0.051 0.000 1.049 4052 V CA 2.192 64.521 62.300 0.049 0.000 1.024 4052 V CB -0.949 30.911 31.823 0.061 0.000 0.648 4052 V HN 0.567 nan 8.190 nan 0.000 0.447 4053 Q N 0.038 119.865 119.800 0.045 0.000 2.061 4053 Q HA -0.304 4.036 4.340 -0.000 0.000 0.204 4053 Q C 2.347 178.365 176.000 0.031 0.000 0.984 4053 Q CA 2.385 58.216 55.803 0.046 0.000 0.846 4053 Q CB -0.169 28.592 28.738 0.038 0.000 0.902 4053 Q HN 0.775 nan 8.270 nan 0.000 0.421 4054 E N 0.031 120.239 120.200 0.014 0.000 2.077 4054 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 4054 E C 2.118 178.702 176.600 -0.026 0.000 0.989 4054 E CA 1.283 57.679 56.400 -0.005 0.000 0.800 4054 E CB -0.203 29.491 29.700 -0.010 0.000 0.746 4054 E HN 0.472 nan 8.360 nan 0.000 0.452 4055 M N 0.514 120.101 119.600 -0.021 0.000 2.080 4055 M HA -0.207 4.273 4.480 -0.000 0.000 0.260 4055 M C 2.033 178.299 176.300 -0.057 0.000 1.068 4055 M CA 1.472 56.738 55.300 -0.058 0.000 1.109 4055 M CB -0.099 32.495 32.600 -0.010 0.000 1.342 4055 M HN 0.219 nan 8.290 nan 0.000 0.405 4056 L N 0.174 121.427 121.223 0.050 0.000 2.012 4056 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 4056 L C 2.791 179.705 176.870 0.073 0.000 1.073 4056 L CA 1.449 56.374 54.840 0.141 0.000 0.748 4056 L CB -1.008 41.125 42.059 0.123 0.000 0.891 4056 L HN 0.438 nan 8.230 nan 0.000 0.431 4057 A N -0.832 122.000 122.820 0.020 0.000 1.897 4057 A HA -0.145 4.175 4.320 -0.000 0.000 0.215 4057 A C 2.343 179.895 177.584 -0.053 0.000 1.181 4057 A CA 2.059 54.096 52.037 0.000 0.000 0.620 4057 A CB -0.756 18.247 19.000 0.004 0.000 0.821 4057 A HN 0.351 nan 8.150 nan 0.000 0.443 4058 T N -0.140 114.357 114.554 -0.095 0.000 2.812 4058 T HA -0.035 4.315 4.350 -0.000 0.000 0.264 4058 T C 1.938 176.493 174.700 -0.241 0.000 1.042 4058 T CA 1.776 63.794 62.100 -0.136 0.000 1.140 4058 T CB -0.112 68.682 68.868 -0.124 0.000 0.870 4058 T HN 0.457 nan 8.240 nan 0.000 0.445 4059 S N 0.056 115.493 115.700 -0.438 0.000 2.511 4059 S HA 0.281 4.751 4.470 -0.000 0.000 0.214 4059 S C 0.359 174.329 174.600 -1.051 0.000 0.997 4059 S CA -0.122 57.584 58.200 -0.824 0.000 0.908 4059 S CB 0.172 62.635 63.200 -1.227 0.000 0.803 4059 S HN 0.424 nan 8.310 nan 0.000 0.504 4060 F N 1.314 121.215 119.950 -0.082 0.000 2.837 4060 F HA 0.430 4.957 4.527 -0.000 0.000 0.328 4060 F C 0.482 176.268 175.800 -0.023 0.000 1.173 4060 F CA -1.106 56.860 58.000 -0.057 0.000 1.160 4060 F CB -0.637 38.303 39.000 -0.100 0.000 1.115 4060 F HN -0.080 nan 8.300 nan 0.000 0.512 4061 N N 1.420 120.163 118.700 0.072 0.000 2.693 4061 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 4061 N C -0.354 175.201 175.510 0.075 0.000 1.119 4061 N CA 0.838 53.923 53.050 0.058 0.000 0.717 4061 N CB -1.058 37.463 38.487 0.058 0.000 1.071 4061 N HN 0.366 nan 8.380 nan 0.000 0.555 4062 I N 1.043 121.672 120.570 0.099 0.000 2.330 4062 I HA 0.174 4.344 4.170 -0.000 0.000 0.289 4062 I C 0.160 176.324 176.117 0.078 0.000 1.001 4062 I CA -0.376 60.980 61.300 0.094 0.000 1.193 4062 I CB 1.195 39.269 38.000 0.123 0.000 1.345 4062 I HN -0.245 nan 8.210 nan 0.000 0.461 4063 K N 4.813 125.252 120.400 0.066 0.000 2.367 4063 K HA 0.500 4.820 4.320 -0.000 0.000 0.263 4063 K C -0.531 176.121 176.600 0.087 0.000 1.000 4063 K CA -0.433 55.890 56.287 0.061 0.000 0.891 4063 K CB 2.140 34.664 32.500 0.040 0.000 1.117 4063 K HN 0.455 nan 8.250 nan 0.000 0.443 4064 T N 2.844 117.460 114.554 0.103 0.000 2.900 4064 T HA 0.433 4.783 4.350 -0.000 0.000 0.295 4064 T C -2.700 172.050 174.700 0.083 0.000 1.044 4064 T CA -2.248 59.937 62.100 0.142 0.000 0.995 4064 T CB 1.363 70.369 68.868 0.231 0.000 1.072 4064 T HN 0.157 nan 8.240 nan 0.000 0.473 4065 P HA 0.098 nan 4.420 nan 0.000 0.267 4065 P C 0.764 178.071 177.300 0.010 0.000 1.200 4065 P CA -0.359 62.750 63.100 0.015 0.000 0.772 4065 P CB 0.450 32.140 31.700 -0.017 0.000 0.855 4066 L N 3.038 124.268 121.223 0.012 0.000 2.127 4066 L HA -0.197 4.142 4.340 -0.000 0.000 0.211 4066 L C 1.520 178.398 176.870 0.014 0.000 1.089 4066 L CA 2.012 56.863 54.840 0.019 0.000 0.757 4066 L CB -0.977 41.093 42.059 0.018 0.000 0.899 4066 L HN 0.308 nan 8.230 nan 0.000 0.434 4067 E N -1.238 118.957 120.200 -0.009 0.000 2.472 4067 E HA -0.113 4.236 4.350 -0.000 0.000 0.200 4067 E C 1.854 178.423 176.600 -0.052 0.000 1.046 4067 E CA 1.082 57.468 56.400 -0.022 0.000 0.871 4067 E CB -0.587 29.087 29.700 -0.043 0.000 0.806 4067 E HN 0.665 nan 8.360 nan 0.000 0.533 4068 T N -1.917 112.592 114.554 -0.075 0.000 3.129 4068 T HA 0.170 4.519 4.350 -0.000 0.000 0.251 4068 T C 0.696 175.396 174.700 0.000 0.000 1.117 4068 T CA -0.111 61.906 62.100 -0.139 0.000 1.034 4068 T CB -0.133 68.556 68.868 -0.298 0.000 0.968 4068 T HN -0.003 nan 8.240 nan 0.000 0.526 4069 I N 2.005 122.609 120.570 0.057 0.000 2.306 4069 I HA 0.348 4.518 4.170 -0.000 0.000 0.288 4069 I C -1.087 175.135 176.117 0.175 0.000 1.036 4069 I CA -1.111 60.253 61.300 0.107 0.000 1.221 4069 I CB 0.640 38.690 38.000 0.084 0.000 1.385 4069 I HN 0.097 nan 8.210 nan 0.000 0.472 4070 Y N 6.678 126.982 120.300 0.008 0.000 2.345 4070 Y HA 0.395 4.945 4.550 -0.000 0.000 0.331 4070 Y C 0.443 176.343 175.900 0.001 0.000 0.959 4070 Y CA -0.967 57.133 58.100 0.000 0.000 1.204 4070 Y CB 1.334 39.791 38.460 -0.006 0.000 1.135 4070 Y HN 0.629 nan 8.280 nan 0.000 0.477 4071 T N 0.689 115.054 114.554 -0.314 0.000 2.948 4071 T HA 0.645 4.995 4.350 -0.000 0.000 0.285 4071 T C 1.140 175.597 174.700 -0.405 0.000 1.019 4071 T CA -0.246 61.696 62.100 -0.264 0.000 1.013 4071 T CB 1.621 70.400 68.868 -0.149 0.000 1.117 4071 T HN 0.620 nan 8.240 nan 0.000 0.533 4072 A N 0.663 123.334 122.820 -0.248 0.000 2.015 4072 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 4072 A C 2.330 179.779 177.584 -0.224 0.000 1.163 4072 A CA 1.938 53.836 52.037 -0.231 0.000 0.646 4072 A CB -1.669 17.237 19.000 -0.156 0.000 0.806 4072 A HN 0.917 nan 8.150 nan 0.000 0.448 4073 T N 0.577 115.016 114.554 -0.192 0.000 2.708 4073 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 4073 T C 1.812 176.411 174.700 -0.170 0.000 1.037 4073 T CA 1.440 63.449 62.100 -0.151 0.000 1.146 4073 T CB -0.364 68.440 68.868 -0.107 0.000 0.865 4073 T HN 0.393 nan 8.240 nan 0.000 0.435 4074 L N 0.790 121.869 121.223 -0.241 0.000 2.017 4074 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 4074 L C 3.117 179.855 176.870 -0.219 0.000 1.073 4074 L CA 1.332 56.041 54.840 -0.219 0.000 0.745 4074 L CB -0.813 41.077 42.059 -0.282 0.000 0.894 4074 L HN 0.253 nan 8.230 nan 0.000 0.432 4075 A N -0.290 122.269 122.820 -0.435 0.000 1.908 4075 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 4075 A C 2.364 179.918 177.584 -0.050 0.000 1.181 4075 A CA 2.400 54.327 52.037 -0.183 0.000 0.627 4075 A CB -0.925 17.933 19.000 -0.237 0.000 0.818 4075 A HN 0.392 nan 8.150 nan 0.000 0.445 4076 T N 0.261 114.748 114.554 -0.112 0.000 2.746 4076 T HA -0.092 4.258 4.350 -0.000 0.000 0.267 4076 T C 1.791 176.454 174.700 -0.062 0.000 1.039 4076 T CA 1.551 63.600 62.100 -0.085 0.000 1.142 4076 T CB -0.391 68.399 68.868 -0.131 0.000 0.866 4076 T HN 0.433 nan 8.240 nan 0.000 0.444 4077 I N 1.129 121.655 120.570 -0.073 0.000 2.252 4077 I HA -0.155 4.015 4.170 -0.000 0.000 0.245 4077 I C 2.311 178.435 176.117 0.011 0.000 1.102 4077 I CA 1.094 62.361 61.300 -0.056 0.000 1.385 4077 I CB -0.348 37.650 38.000 -0.005 0.000 1.064 4077 I HN 0.134 nan 8.210 nan 0.000 0.414 4078 D N 0.197 120.633 120.400 0.060 0.000 2.123 4078 D HA -0.246 4.394 4.640 -0.000 0.000 0.196 4078 D C 1.921 178.276 176.300 0.092 0.000 0.992 4078 D CA 1.448 55.507 54.000 0.098 0.000 0.833 4078 D CB -0.373 40.523 40.800 0.161 0.000 0.954 4078 D HN 0.353 nan 8.370 nan 0.000 0.455 4079 Y N 1.013 121.296 120.300 -0.028 0.000 2.145 4079 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 4079 Y C 2.431 178.289 175.900 -0.070 0.000 1.145 4079 Y CA 1.494 59.572 58.100 -0.036 0.000 1.148 4079 Y CB -0.305 38.120 38.460 -0.057 0.000 0.981 4079 Y HN -0.132 nan 8.280 nan 0.000 0.507 4080 M N 0.086 119.591 119.600 -0.160 0.000 2.080 4080 M HA -0.288 4.192 4.480 -0.000 0.000 0.260 4080 M C 1.823 178.037 176.300 -0.143 0.000 1.068 4080 M CA 1.897 56.911 55.300 -0.477 0.000 1.109 4080 M CB -0.473 31.581 32.600 -0.910 0.000 1.342 4080 M HN 0.265 nan 8.290 nan 0.000 0.405 4081 N N 0.555 119.261 118.700 0.009 0.000 2.166 4081 N HA -0.146 4.594 4.740 -0.000 0.000 0.186 4081 N C 1.210 176.739 175.510 0.031 0.000 1.019 4081 N CA 1.343 54.452 53.050 0.099 0.000 0.856 4081 N CB -0.542 38.000 38.487 0.092 0.000 0.993 4081 N HN 0.345 nan 8.380 nan 0.000 0.426 4082 D N 0.516 120.892 120.400 -0.040 0.000 2.097 4082 D HA -0.058 4.581 4.640 -0.000 0.000 0.197 4082 D C 1.914 178.157 176.300 -0.095 0.000 0.984 4082 D CA 0.740 54.700 54.000 -0.066 0.000 0.826 4082 D CB -0.120 40.627 40.800 -0.089 0.000 0.973 4082 D HN 0.156 nan 8.370 nan 0.000 0.460 4083 M N 0.746 120.234 119.600 -0.186 0.000 2.374 4083 M HA -0.083 4.397 4.480 -0.000 0.000 0.264 4083 M C 0.277 176.593 176.300 0.027 0.000 1.067 4083 M CA 0.592 55.817 55.300 -0.125 0.000 1.103 4083 M CB -0.924 31.559 32.600 -0.194 0.000 1.402 4083 M HN 0.170 nan 8.290 nan 0.000 0.444 4084 K N 1.160 121.623 120.400 0.105 0.000 4.040 4084 K HA -0.215 4.105 4.320 -0.000 0.000 0.279 4084 K C -0.793 175.880 176.600 0.123 0.000 0.890 4084 K CA 0.751 57.121 56.287 0.138 0.000 0.782 4084 K CB -1.341 31.196 32.500 0.063 0.000 1.613 4084 K HN 0.205 nan 8.250 nan 0.000 0.440 4085 R N 0.622 121.233 120.500 0.185 0.000 2.944 4085 R HA 0.571 4.911 4.340 -0.000 0.000 0.233 4085 R C 0.594 176.948 176.300 0.091 0.000 1.346 4085 R CA 0.028 56.124 56.100 -0.008 0.000 1.082 4085 R CB 0.584 30.702 30.300 -0.303 0.000 1.434 4085 R HN 0.502 nan 8.270 nan 0.000 0.510 4086 G N 0.747 109.551 108.800 0.006 0.000 2.752 4086 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.226 4086 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.226 4086 G C -0.587 174.473 174.900 0.266 0.000 1.185 4086 G CA 0.058 45.209 45.100 0.085 0.000 0.854 4086 G HN 0.374 nan 8.290 nan 0.000 0.540 4087 K N 0.705 121.206 120.400 0.168 0.000 3.041 4087 K HA 0.271 4.591 4.320 -0.000 0.000 0.243 4087 K C 0.692 177.437 176.600 0.240 0.000 1.167 4087 K CA 0.164 56.516 56.287 0.108 0.000 1.235 4087 K CB 0.233 32.651 32.500 -0.137 0.000 1.205 4087 K HN 0.669 nan 8.250 nan 0.000 0.448 4088 T N -2.961 111.832 114.554 0.399 0.000 2.906 4088 T HA 0.866 5.216 4.350 -0.000 0.000 0.295 4088 T C -0.760 174.164 174.700 0.373 0.000 1.061 4088 T CA -1.134 61.154 62.100 0.314 0.000 1.000 4088 T CB 2.260 71.231 68.868 0.172 0.000 1.103 4088 T HN 0.026 nan 8.240 nan 0.000 0.486 4089 A N 1.258 124.244 122.820 0.277 0.000 2.594 4089 A HA 0.658 4.978 4.320 -0.000 0.000 0.296 4089 A C -2.116 175.583 177.584 0.192 0.000 1.061 4089 A CA -0.933 51.238 52.037 0.224 0.000 0.689 4089 A CB 1.304 20.374 19.000 0.117 0.000 1.280 4089 A HN 1.057 nan 8.150 nan 0.000 0.406 4090 Y N 1.781 122.119 120.300 0.063 0.000 2.331 4090 Y HA 0.617 5.167 4.550 -0.000 0.000 0.338 4090 Y C -0.932 174.981 175.900 0.021 0.000 0.992 4090 Y CA -0.802 57.316 58.100 0.030 0.000 1.121 4090 Y CB 1.570 40.033 38.460 0.005 0.000 1.184 4090 Y HN 0.547 nan 8.280 nan 0.000 0.469 4091 V N 8.050 127.568 119.914 -0.660 0.000 2.495 4091 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 4091 V C -0.285 175.468 176.094 -0.569 0.000 1.031 4091 V CA -0.942 61.084 62.300 -0.457 0.000 0.871 4091 V CB 1.759 33.438 31.823 -0.240 0.000 0.988 4091 V HN 0.678 nan 8.190 nan 0.000 0.432 4092 I N 3.866 124.246 120.570 -0.317 0.000 2.362 4092 I HA 0.821 4.991 4.170 -0.000 0.000 0.289 4092 I C 0.611 176.661 176.117 -0.112 0.000 0.994 4092 I CA 0.177 61.361 61.300 -0.194 0.000 1.158 4092 I CB 1.555 39.510 38.000 -0.074 0.000 1.315 4092 I HN 0.882 nan 8.210 nan 0.000 0.451 4093 G N 5.253 113.997 108.800 -0.092 0.000 2.317 4093 G HA2 0.137 4.096 3.960 -0.000 0.000 0.293 4093 G HA3 0.137 4.096 3.960 -0.000 0.000 0.293 4093 G C -1.422 173.448 174.900 -0.050 0.000 1.287 4093 G CA -0.736 44.327 45.100 -0.062 0.000 0.850 4093 G HN 0.334 nan 8.290 nan 0.000 0.515 4094 E N -0.185 119.992 120.200 -0.038 0.000 2.392 4094 E HA 0.292 4.642 4.350 -0.000 0.000 0.256 4094 E C 1.507 178.088 176.600 -0.032 0.000 1.145 4094 E CA 0.240 56.624 56.400 -0.028 0.000 0.929 4094 E CB 1.191 30.879 29.700 -0.020 0.000 0.998 4094 E HN 0.559 nan 8.360 nan 0.000 0.442 4095 T N 1.077 115.617 114.554 -0.022 0.000 2.737 4095 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 4095 T C 1.688 176.375 174.700 -0.021 0.000 1.040 4095 T CA 2.115 64.203 62.100 -0.020 0.000 1.142 4095 T CB -0.339 68.522 68.868 -0.011 0.000 0.861 4095 T HN 0.580 nan 8.240 nan 0.000 0.456 4096 G N 1.253 110.041 108.800 -0.019 0.000 2.446 4096 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 4096 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 4096 G C 1.501 176.385 174.900 -0.027 0.000 1.168 4096 G CA 1.163 46.252 45.100 -0.019 0.000 0.771 4096 G HN 0.540 nan 8.290 nan 0.000 0.551 4097 L N 0.578 121.778 121.223 -0.037 0.000 2.017 4097 L HA 0.089 4.429 4.340 -0.000 0.000 0.208 4097 L C 2.684 179.523 176.870 -0.051 0.000 1.073 4097 L CA 2.047 56.857 54.840 -0.050 0.000 0.745 4097 L CB -0.556 41.466 42.059 -0.061 0.000 0.894 4097 L HN 0.141 nan 8.230 nan 0.000 0.432 4098 K N -0.438 119.930 120.400 -0.054 0.000 2.097 4098 K HA -0.232 4.088 4.320 -0.000 0.000 0.206 4098 K C 2.205 178.789 176.600 -0.026 0.000 1.049 4098 K CA 1.716 57.970 56.287 -0.056 0.000 0.933 4098 K CB -0.181 32.280 32.500 -0.066 0.000 0.717 4098 K HN 0.343 nan 8.250 nan 0.000 0.442 4099 K N 0.902 121.291 120.400 -0.018 0.000 2.001 4099 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 4099 K C 2.165 178.767 176.600 0.003 0.000 1.048 4099 K CA 1.223 57.508 56.287 -0.004 0.000 0.932 4099 K CB -0.130 32.367 32.500 -0.005 0.000 0.715 4099 K HN 0.093 nan 8.250 nan 0.000 0.437 4100 A N 0.801 123.619 122.820 -0.004 0.000 1.908 4100 A HA -0.136 4.183 4.320 -0.000 0.000 0.218 4100 A C 2.240 179.837 177.584 0.022 0.000 1.181 4100 A CA 1.834 53.872 52.037 0.002 0.000 0.627 4100 A CB -0.701 18.291 19.000 -0.015 0.000 0.818 4100 A HN 0.206 nan 8.150 nan 0.000 0.445 4101 V N -0.404 119.519 119.914 0.015 0.000 2.358 4101 V HA -0.201 3.918 4.120 -0.000 0.000 0.246 4101 V C 3.039 179.216 176.094 0.138 0.000 1.047 4101 V CA 1.846 64.178 62.300 0.054 0.000 1.035 4101 V CB -1.170 30.642 31.823 -0.020 0.000 0.658 4101 V HN 0.625 nan 8.190 nan 0.000 0.452 4102 A N -0.305 122.564 122.820 0.081 0.000 1.902 4102 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 4102 A C 2.137 179.755 177.584 0.057 0.000 1.181 4102 A CA 1.806 53.891 52.037 0.079 0.000 0.623 4102 A CB -0.468 18.558 19.000 0.045 0.000 0.818 4102 A HN 0.614 nan 8.150 nan 0.000 0.443 4103 E N -0.367 119.858 120.200 0.041 0.000 2.268 4103 E HA 0.004 4.354 4.350 -0.000 0.000 0.195 4103 E C 1.802 178.417 176.600 0.024 0.000 0.995 4103 E CA 0.578 56.993 56.400 0.024 0.000 0.836 4103 E CB -0.179 29.531 29.700 0.017 0.000 0.763 4103 E HN 0.611 nan 8.360 nan 0.000 0.491 4104 A N 0.197 123.054 122.820 0.062 0.000 2.238 4104 A HA 0.244 4.564 4.320 -0.000 0.000 0.208 4104 A C 1.615 179.178 177.584 -0.034 0.000 1.177 4104 A CA 0.814 52.893 52.037 0.070 0.000 0.804 4104 A CB -0.146 18.956 19.000 0.170 0.000 0.823 4104 A HN 0.323 nan 8.150 nan 0.000 0.482 4105 G N -2.552 106.201 108.800 -0.078 0.000 2.168 4105 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.197 4105 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.197 4105 G C -0.215 174.456 174.900 -0.380 0.000 0.997 4105 G CA -0.016 44.935 45.100 -0.247 0.000 0.658 4105 G HN 0.411 nan 8.290 nan 0.000 0.513 4106 Y N 1.870 122.179 120.300 0.016 0.000 2.491 4106 Y HA 0.544 5.094 4.550 -0.000 0.000 0.334 4106 Y C 1.031 176.953 175.900 0.035 0.000 0.969 4106 Y CA -0.881 57.242 58.100 0.038 0.000 1.241 4106 Y CB 0.619 39.099 38.460 0.033 0.000 1.105 4106 Y HN 0.432 nan 8.280 nan 0.000 0.503 4107 R N 1.108 121.685 120.500 0.128 0.000 2.594 4107 R HA 0.235 4.575 4.340 -0.000 0.000 0.272 4107 R C -0.603 175.773 176.300 0.125 0.000 1.074 4107 R CA -0.726 55.433 56.100 0.098 0.000 1.105 4107 R CB 0.748 31.085 30.300 0.060 0.000 1.008 4107 R HN 0.347 nan 8.270 nan 0.000 0.472 4108 E N 1.862 122.124 120.200 0.103 0.000 2.366 4108 E HA -0.008 4.342 4.350 -0.000 0.000 0.266 4108 E C -0.841 175.840 176.600 0.135 0.000 1.015 4108 E CA 0.343 56.817 56.400 0.123 0.000 0.906 4108 E CB 0.722 30.482 29.700 0.101 0.000 0.979 4108 E HN 0.538 nan 8.360 nan 0.000 0.443 4109 D N 1.427 121.930 120.400 0.171 0.000 2.476 4109 D HA 0.057 4.697 4.640 -0.000 0.000 0.251 4109 D C 0.202 176.584 176.300 0.137 0.000 1.291 4109 D CA -0.512 53.563 54.000 0.125 0.000 0.939 4109 D CB 0.800 41.659 40.800 0.098 0.000 1.221 4109 D HN 0.191 nan 8.370 nan 0.000 0.567 4110 S N 2.421 118.159 115.700 0.064 0.000 2.593 4110 S HA 0.069 4.539 4.470 -0.000 0.000 0.217 4110 S C 0.960 175.444 174.600 -0.192 0.000 0.966 4110 S CA -0.006 58.096 58.200 -0.163 0.000 0.914 4110 S CB 0.466 63.523 63.200 -0.239 0.000 0.776 4110 S HN 0.376 nan 8.310 nan 0.000 0.523 4111 E N 2.515 122.667 120.200 -0.080 0.000 2.134 4111 E HA 0.171 4.521 4.350 -0.000 0.000 0.194 4111 E C -0.088 176.479 176.600 -0.056 0.000 0.937 4111 E CA 0.664 57.019 56.400 -0.074 0.000 0.874 4111 E CB -0.347 29.327 29.700 -0.043 0.000 0.853 4111 E HN 0.555 nan 8.360 nan 0.000 0.471 4112 N N 1.545 120.232 118.700 -0.023 0.000 2.642 4112 N HA 0.172 4.912 4.740 -0.000 0.000 0.308 4112 N C -2.658 172.857 175.510 0.008 0.000 1.914 4112 N CA -0.767 52.274 53.050 -0.016 0.000 0.893 4112 N CB 1.298 39.776 38.487 -0.015 0.000 1.322 4112 N HN 0.042 nan 8.380 nan 0.000 0.490 4113 P HA 0.054 nan 4.420 nan 0.000 0.269 4113 P C 0.335 177.654 177.300 0.030 0.000 1.215 4113 P CA -0.095 63.052 63.100 0.077 0.000 0.780 4113 P CB 1.451 33.237 31.700 0.144 0.000 0.898 4114 A N 2.072 124.905 122.820 0.021 0.000 2.016 4114 A HA 0.011 4.330 4.320 -0.000 0.000 0.217 4114 A C 0.353 177.744 177.584 -0.322 0.000 1.162 4114 A CA 1.168 53.102 52.037 -0.170 0.000 0.662 4114 A CB -0.669 18.202 19.000 -0.215 0.000 0.812 4114 A HN 0.604 nan 8.150 nan 0.000 0.450 4115 Y N -2.545 117.786 120.300 0.051 0.000 2.512 4115 Y HA 0.572 5.121 4.550 -0.000 0.000 0.348 4115 Y C -0.500 175.434 175.900 0.056 0.000 0.990 4115 Y CA -1.060 57.060 58.100 0.033 0.000 1.033 4115 Y CB 2.132 40.560 38.460 -0.053 0.000 1.259 4115 Y HN -0.204 nan 8.280 nan 0.000 0.461 4116 V N 3.643 123.710 119.914 0.255 0.000 2.409 4116 V HA 0.446 4.566 4.120 -0.000 0.000 0.290 4116 V C -0.972 175.248 176.094 0.210 0.000 1.017 4116 V CA -0.769 61.647 62.300 0.193 0.000 0.841 4116 V CB 1.463 33.345 31.823 0.099 0.000 1.003 4116 V HN 0.551 nan 8.190 nan 0.000 0.426 4117 V N 6.011 125.986 119.914 0.102 0.000 2.435 4117 V HA 0.614 4.734 4.120 -0.000 0.000 0.290 4117 V C -0.303 175.807 176.094 0.027 0.000 1.030 4117 V CA -0.567 61.763 62.300 0.050 0.000 0.881 4117 V CB 1.976 33.765 31.823 -0.058 0.000 0.983 4117 V HN 0.557 nan 8.190 nan 0.000 0.445 4118 V N 3.757 123.712 119.914 0.068 0.000 2.577 4118 V HA 0.912 5.032 4.120 -0.000 0.000 0.303 4118 V C 0.448 176.541 176.094 -0.002 0.000 1.042 4118 V CA -0.049 62.281 62.300 0.049 0.000 0.872 4118 V CB 1.577 33.497 31.823 0.161 0.000 0.998 4118 V HN 1.009 nan 8.190 nan 0.000 0.423 4119 G N 2.527 111.311 108.800 -0.027 0.000 3.105 4119 G HA2 0.644 4.604 3.960 -0.000 0.000 0.277 4119 G HA3 0.644 4.604 3.960 -0.000 0.000 0.277 4119 G C -1.093 173.792 174.900 -0.026 0.000 1.375 4119 G CA -1.002 44.074 45.100 -0.040 0.000 0.962 4119 G HN 0.654 nan 8.290 nan 0.000 0.541 4120 L N 0.714 121.921 121.223 -0.027 0.000 2.490 4120 L HA 0.280 4.620 4.340 -0.000 0.000 0.274 4120 L C -0.896 175.965 176.870 -0.015 0.000 1.201 4120 L CA 0.106 54.937 54.840 -0.015 0.000 0.869 4120 L CB 0.932 42.982 42.059 -0.016 0.000 1.123 4120 L HN 0.474 nan 8.230 nan 0.000 0.484 4121 D N 2.404 122.801 120.400 -0.005 0.000 2.402 4121 D HA 0.107 4.746 4.640 -0.000 0.000 0.252 4121 D C 0.829 177.133 176.300 0.006 0.000 1.294 4121 D CA -0.342 53.655 54.000 -0.005 0.000 0.948 4121 D CB 1.482 42.277 40.800 -0.008 0.000 1.202 4121 D HN 0.595 nan 8.370 nan 0.000 0.561 4122 T N 0.550 115.108 114.554 0.006 0.000 3.163 4122 T HA -0.002 4.348 4.350 -0.000 0.000 0.260 4122 T C 0.665 175.375 174.700 0.016 0.000 1.156 4122 T CA 0.388 62.495 62.100 0.012 0.000 1.072 4122 T CB -0.339 68.535 68.868 0.010 0.000 0.937 4122 T HN 0.266 nan 8.240 nan 0.000 0.528 4123 N N 0.305 119.014 118.700 0.015 0.000 2.338 4123 N HA 0.361 5.101 4.740 -0.000 0.000 0.251 4123 N C -0.380 175.147 175.510 0.028 0.000 1.199 4123 N CA -0.314 52.749 53.050 0.021 0.000 0.879 4123 N CB 0.353 38.850 38.487 0.017 0.000 1.159 4123 N HN 0.330 nan 8.380 nan 0.000 0.514 4124 L N 1.730 122.971 121.223 0.030 0.000 2.559 4124 L HA 0.048 4.388 4.340 -0.000 0.000 0.282 4124 L C 0.382 177.285 176.870 0.055 0.000 1.232 4124 L CA 0.912 55.776 54.840 0.039 0.000 0.885 4124 L CB 0.281 42.364 42.059 0.040 0.000 1.131 4124 L HN 0.320 nan 8.230 nan 0.000 0.498 4125 T N 0.251 114.845 114.554 0.065 0.000 2.883 4125 T HA 0.177 4.527 4.350 -0.000 0.000 0.296 4125 T C 0.529 175.296 174.700 0.112 0.000 1.117 4125 T CA -0.692 61.463 62.100 0.093 0.000 1.006 4125 T CB 1.031 69.951 68.868 0.087 0.000 1.191 4125 T HN 0.494 nan 8.240 nan 0.000 0.508 4126 Y N 1.012 121.326 120.300 0.024 0.000 2.181 4126 Y HA -0.077 4.473 4.550 -0.000 0.000 0.288 4126 Y C 2.493 178.402 175.900 0.016 0.000 1.146 4126 Y CA 2.413 60.524 58.100 0.018 0.000 1.164 4126 Y CB -0.143 38.324 38.460 0.012 0.000 0.982 4126 Y HN 0.895 nan 8.280 nan 0.000 0.515 4127 E N 0.662 120.931 120.200 0.116 0.000 2.085 4127 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 4127 E C 1.965 178.544 176.600 -0.035 0.000 0.994 4127 E CA 2.019 58.438 56.400 0.031 0.000 0.801 4127 E CB -0.200 29.542 29.700 0.069 0.000 0.743 4127 E HN 0.479 nan 8.360 nan 0.000 0.453 4128 K N -0.575 119.840 120.400 0.025 0.000 2.057 4128 K HA -0.105 4.214 4.320 -0.000 0.000 0.207 4128 K C 1.958 178.578 176.600 0.034 0.000 1.049 4128 K CA 1.061 57.408 56.287 0.101 0.000 0.931 4128 K CB -0.145 32.435 32.500 0.132 0.000 0.714 4128 K HN 0.113 nan 8.250 nan 0.000 0.440 4129 L N 1.019 122.195 121.223 -0.079 0.000 2.046 4129 L HA -0.152 4.187 4.340 -0.000 0.000 0.208 4129 L C 2.214 178.936 176.870 -0.247 0.000 1.077 4129 L CA 1.846 56.594 54.840 -0.154 0.000 0.747 4129 L CB -1.137 40.791 42.059 -0.218 0.000 0.896 4129 L HN 0.180 nan 8.230 nan 0.000 0.432 4130 T N -0.529 113.810 114.554 -0.359 0.000 2.708 4130 T HA -0.151 4.199 4.350 -0.000 0.000 0.266 4130 T C 1.902 176.459 174.700 -0.239 0.000 1.037 4130 T CA 0.887 62.789 62.100 -0.330 0.000 1.146 4130 T CB -0.201 68.478 68.868 -0.316 0.000 0.865 4130 T HN 0.023 nan 8.240 nan 0.000 0.435 4131 L N 1.274 122.348 121.223 -0.249 0.000 2.012 4131 L HA -0.007 4.333 4.340 -0.000 0.000 0.210 4131 L C 2.802 179.439 176.870 -0.389 0.000 1.073 4131 L CA 1.796 56.401 54.840 -0.390 0.000 0.748 4131 L CB -1.546 40.126 42.059 -0.645 0.000 0.891 4131 L HN 0.260 nan 8.230 nan 0.000 0.431 4132 A N -1.786 120.901 122.820 -0.221 0.000 1.902 4132 A HA -0.201 4.118 4.320 -0.000 0.000 0.217 4132 A C 2.326 179.788 177.584 -0.204 0.000 1.181 4132 A CA 2.220 54.196 52.037 -0.102 0.000 0.623 4132 A CB -0.973 18.033 19.000 0.009 0.000 0.818 4132 A HN 0.441 nan 8.150 nan 0.000 0.443 4133 T N 0.347 114.775 114.554 -0.210 0.000 2.684 4133 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 4133 T C 1.760 176.359 174.700 -0.168 0.000 1.036 4133 T CA 1.611 63.590 62.100 -0.202 0.000 1.148 4133 T CB -0.337 68.427 68.868 -0.174 0.000 0.863 4133 T HN 0.196 nan 8.240 nan 0.000 0.436 4134 L N 1.134 122.260 121.223 -0.161 0.000 2.046 4134 L HA 0.039 4.379 4.340 -0.000 0.000 0.208 4134 L C 2.808 179.604 176.870 -0.123 0.000 1.077 4134 L CA 1.631 56.393 54.840 -0.130 0.000 0.747 4134 L CB -1.464 40.516 42.059 -0.132 0.000 0.896 4134 L HN 0.253 nan 8.230 nan 0.000 0.432 4135 A N -0.630 122.102 122.820 -0.147 0.000 1.902 4135 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 4135 A C 2.342 179.870 177.584 -0.094 0.000 1.181 4135 A CA 1.701 53.670 52.037 -0.113 0.000 0.623 4135 A CB -0.671 18.264 19.000 -0.109 0.000 0.818 4135 A HN 0.377 nan 8.150 nan 0.000 0.443 4136 I N -0.557 119.931 120.570 -0.136 0.000 2.179 4136 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 4136 I C 2.761 178.829 176.117 -0.082 0.000 1.088 4136 I CA 1.589 62.807 61.300 -0.137 0.000 1.357 4136 I CB -0.471 37.358 38.000 -0.286 0.000 1.051 4136 I HN 0.436 nan 8.210 nan 0.000 0.409 4137 Q N 0.697 120.444 119.800 -0.087 0.000 2.181 4137 Q HA -0.223 4.117 4.340 -0.000 0.000 0.205 4137 Q C 1.869 177.843 176.000 -0.042 0.000 0.980 4137 Q CA 1.330 57.100 55.803 -0.056 0.000 0.862 4137 Q CB -0.108 28.596 28.738 -0.057 0.000 0.905 4137 Q HN 0.472 nan 8.270 nan 0.000 0.429 4138 K N -1.056 119.315 120.400 -0.050 0.000 2.525 4138 K HA 0.024 4.344 4.320 -0.000 0.000 0.192 4138 K C 0.874 177.455 176.600 -0.033 0.000 1.029 4138 K CA 0.593 56.856 56.287 -0.040 0.000 1.029 4138 K CB 0.515 32.988 32.500 -0.045 0.000 0.814 4138 K HN 0.374 nan 8.250 nan 0.000 0.503 4139 G N 0.544 109.326 108.800 -0.030 0.000 2.205 4139 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.180 4139 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.180 4139 G C 0.180 175.063 174.900 -0.029 0.000 1.004 4139 G CA -0.207 44.879 45.100 -0.024 0.000 0.670 4139 G HN 0.398 nan 8.290 nan 0.000 0.496 4140 A N 0.267 123.069 122.820 -0.029 0.000 2.483 4140 A HA 0.562 4.882 4.320 -0.000 0.000 0.238 4140 A C 0.885 178.482 177.584 0.023 0.000 1.070 4140 A CA 0.568 52.590 52.037 -0.025 0.000 0.770 4140 A CB 0.570 19.571 19.000 0.001 0.000 1.008 4140 A HN 1.185 nan 8.150 nan 0.000 0.497 4141 V N 3.443 123.362 119.914 0.008 0.000 2.439 4141 V HA 0.053 4.173 4.120 -0.000 0.000 0.271 4141 V C 0.233 176.497 176.094 0.282 0.000 1.040 4141 V CA 0.292 62.666 62.300 0.123 0.000 1.002 4141 V CB -0.325 31.558 31.823 0.101 0.000 1.000 4141 V HN 0.684 nan 8.190 nan 0.000 0.477 4142 F N 6.975 126.967 119.950 0.069 0.000 2.438 4142 F HA 0.512 5.039 4.527 -0.000 0.000 0.360 4142 F C -0.002 175.820 175.800 0.037 0.000 1.118 4142 F CA -0.633 57.395 58.000 0.046 0.000 1.164 4142 F CB 0.289 39.294 39.000 0.009 0.000 1.131 4142 F HN 0.350 nan 8.300 nan 0.000 0.527 4143 I N 5.440 126.175 120.570 0.276 0.000 2.474 4143 I HA 0.420 4.589 4.170 -0.000 0.000 0.294 4143 I C 0.243 176.294 176.117 -0.109 0.000 1.005 4143 I CA -0.826 60.457 61.300 -0.029 0.000 1.113 4143 I CB 1.953 39.974 38.000 0.035 0.000 1.289 4143 I HN 0.588 nan 8.210 nan 0.000 0.436 4144 G N 1.845 110.484 108.800 -0.268 0.000 2.415 4144 G HA2 0.418 4.377 3.960 -0.000 0.000 0.327 4144 G HA3 0.418 4.377 3.960 -0.000 0.000 0.327 4144 G C 0.741 175.532 174.900 -0.181 0.000 1.182 4144 G CA -0.227 44.742 45.100 -0.218 0.000 0.924 4144 G HN 0.719 nan 8.290 nan 0.000 0.470 4145 T N -0.525 113.950 114.554 -0.132 0.000 2.812 4145 T HA 0.003 4.353 4.350 -0.000 0.000 0.264 4145 T C 0.785 175.401 174.700 -0.140 0.000 1.042 4145 T CA 0.970 62.990 62.100 -0.134 0.000 1.140 4145 T CB -0.404 68.400 68.868 -0.108 0.000 0.870 4145 T HN 0.771 nan 8.240 nan 0.000 0.445 4146 N N 0.208 118.832 118.700 -0.128 0.000 2.484 4146 N HA 0.432 5.172 4.740 -0.000 0.000 0.269 4146 N C -2.846 172.595 175.510 -0.116 0.000 1.237 4146 N CA -1.863 51.114 53.050 -0.121 0.000 0.838 4146 N CB 1.675 40.101 38.487 -0.102 0.000 1.593 4146 N HN -0.191 nan 8.380 nan 0.000 0.485 4147 P HA 0.069 nan 4.420 nan 0.000 0.245 4147 P C -0.897 176.379 177.300 -0.039 0.000 1.203 4147 P CA 0.321 63.368 63.100 -0.089 0.000 0.792 4147 P CB -0.138 31.509 31.700 -0.088 0.000 0.997 4148 D N 1.055 121.422 120.400 -0.055 0.000 2.662 4148 D HA -0.073 4.567 4.640 -0.000 0.000 0.233 4148 D C 1.437 177.732 176.300 -0.009 0.000 1.129 4148 D CA 0.193 54.163 54.000 -0.050 0.000 0.851 4148 D CB 0.561 41.313 40.800 -0.080 0.000 1.152 4148 D HN -0.076 nan 8.370 nan 0.000 0.507 4149 L N 1.818 123.048 121.223 0.012 0.000 2.240 4149 L HA 0.059 4.399 4.340 -0.000 0.000 0.211 4149 L C 0.646 177.528 176.870 0.019 0.000 1.106 4149 L CA 1.376 56.243 54.840 0.045 0.000 0.793 4149 L CB -0.964 41.125 42.059 0.050 0.000 0.927 4149 L HN 0.423 nan 8.230 nan 0.000 0.446 4150 N N -0.855 117.838 118.700 -0.012 0.000 2.405 4150 N HA 0.409 5.149 4.740 -0.000 0.000 0.285 4150 N C -1.108 174.379 175.510 -0.038 0.000 1.262 4150 N CA -0.468 52.573 53.050 -0.015 0.000 0.773 4150 N CB 3.168 41.649 38.487 -0.010 0.000 1.490 4150 N HN -0.176 nan 8.380 nan 0.000 0.486 4151 I N 1.888 122.444 120.570 -0.025 0.000 2.439 4151 I HA 0.359 4.529 4.170 -0.000 0.000 0.285 4151 I C -2.566 173.541 176.117 -0.017 0.000 1.021 4151 I CA -2.226 59.056 61.300 -0.030 0.000 1.091 4151 I CB 2.008 39.997 38.000 -0.017 0.000 1.242 4151 I HN 0.248 nan 8.210 nan 0.000 0.439 4152 P HA 0.267 nan 4.420 nan 0.000 0.282 4152 P C -0.829 176.477 177.300 0.009 0.000 1.274 4152 P CA -0.011 63.089 63.100 0.000 0.000 0.770 4152 P CB 0.805 32.505 31.700 0.000 0.000 0.867 4153 T N -0.802 113.762 114.554 0.017 0.000 2.888 4153 T HA 0.281 4.631 4.350 -0.000 0.000 0.288 4153 T C 1.053 175.769 174.700 0.026 0.000 1.063 4153 T CA -0.525 61.588 62.100 0.022 0.000 1.010 4153 T CB 1.581 70.461 68.868 0.019 0.000 1.214 4153 T HN 0.143 nan 8.240 nan 0.000 0.533 4154 E N -0.146 120.071 120.200 0.028 0.000 2.333 4154 E HA -0.052 4.298 4.350 -0.000 0.000 0.198 4154 E C 2.045 178.660 176.600 0.024 0.000 1.007 4154 E CA 1.034 57.450 56.400 0.028 0.000 0.845 4154 E CB -0.099 29.618 29.700 0.029 0.000 0.766 4154 E HN 0.612 nan 8.360 nan 0.000 0.507 4155 R N -1.112 119.402 120.500 0.022 0.000 2.240 4155 R HA 0.146 4.486 4.340 -0.000 0.000 0.203 4155 R C 0.400 176.713 176.300 0.020 0.000 1.011 4155 R CA 0.803 56.914 56.100 0.020 0.000 1.007 4155 R CB 0.208 30.519 30.300 0.018 0.000 0.911 4155 R HN 0.214 nan 8.270 nan 0.000 0.468 4156 G N -0.234 108.580 108.800 0.022 0.000 2.316 4156 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.349 4156 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.349 4156 G C -1.372 173.543 174.900 0.025 0.000 1.274 4156 G CA -0.858 44.257 45.100 0.024 0.000 1.018 4156 G HN 0.039 nan 8.290 nan 0.000 0.486 4157 L N 1.154 122.393 121.223 0.027 0.000 2.401 4157 L HA 0.356 4.695 4.340 -0.000 0.000 0.283 4157 L C 0.029 176.911 176.870 0.020 0.000 1.151 4157 L CA -0.459 54.397 54.840 0.026 0.000 0.942 4157 L CB -0.082 41.998 42.059 0.035 0.000 1.283 4157 L HN 0.338 nan 8.230 nan 0.000 0.442 4158 L N 5.706 126.938 121.223 0.015 0.000 2.431 4158 L HA 0.484 4.824 4.340 -0.000 0.000 0.260 4158 L C -2.001 174.878 176.870 0.015 0.000 1.098 4158 L CA -1.878 52.972 54.840 0.016 0.000 0.800 4158 L CB 0.001 42.068 42.059 0.015 0.000 1.210 4158 L HN 0.250 nan 8.230 nan 0.000 0.465 4159 P HA 0.149 nan 4.420 nan 0.000 0.267 4159 P C -0.270 177.042 177.300 0.020 0.000 1.209 4159 P CA 0.098 63.213 63.100 0.025 0.000 0.763 4159 P CB 0.471 32.191 31.700 0.033 0.000 0.816 4160 G N 1.970 110.781 108.800 0.019 0.000 2.531 4160 G HA2 0.426 4.386 3.960 -0.000 0.000 0.313 4160 G HA3 0.426 4.386 3.960 -0.000 0.000 0.313 4160 G C 1.050 175.959 174.900 0.015 0.000 1.238 4160 G CA -0.138 44.966 45.100 0.006 0.000 0.994 4160 G HN 0.417 nan 8.290 nan 0.000 0.493 4161 A N -0.522 122.296 122.820 -0.003 0.000 1.908 4161 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 4161 A C 2.587 180.173 177.584 0.003 0.000 1.181 4161 A CA 2.532 54.565 52.037 -0.007 0.000 0.627 4161 A CB -1.170 17.810 19.000 -0.035 0.000 0.818 4161 A HN 1.157 nan 8.150 nan 0.000 0.445 4162 G N -0.681 108.122 108.800 0.004 0.000 2.442 4162 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.219 4162 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.219 4162 G C 1.686 176.676 174.900 0.150 0.000 1.141 4162 G CA 1.488 46.605 45.100 0.030 0.000 0.763 4162 G HN 0.837 nan 8.290 nan 0.000 0.554 4163 A N 0.676 123.583 122.820 0.146 0.000 1.898 4163 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 4163 A C 2.386 180.069 177.584 0.165 0.000 1.181 4163 A CA 1.140 53.286 52.037 0.182 0.000 0.620 4163 A CB -0.282 18.781 19.000 0.105 0.000 0.819 4163 A HN 0.375 nan 8.150 nan 0.000 0.442 4164 I N -0.282 120.351 120.570 0.104 0.000 2.226 4164 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 4164 I C 2.349 178.534 176.117 0.113 0.000 1.100 4164 I CA 1.029 62.385 61.300 0.093 0.000 1.374 4164 I CB -0.400 37.638 38.000 0.063 0.000 1.057 4164 I HN 0.281 nan 8.210 nan 0.000 0.413 4165 L N -0.323 120.947 121.223 0.078 0.000 2.042 4165 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 4165 L C 2.550 179.434 176.870 0.023 0.000 1.076 4165 L CA 1.539 56.409 54.840 0.050 0.000 0.749 4165 L CB -0.601 41.360 42.059 -0.163 0.000 0.893 4165 L HN 0.133 nan 8.230 nan 0.000 0.432 4166 F N -0.639 119.354 119.950 0.073 0.000 2.171 4166 F HA -0.230 4.297 4.527 -0.000 0.000 0.300 4166 F C 2.205 178.050 175.800 0.075 0.000 1.090 4166 F CA 1.038 59.076 58.000 0.063 0.000 1.293 4166 F CB -0.464 38.556 39.000 0.033 0.000 1.013 4166 F HN 0.019 nan 8.300 nan 0.000 0.486 4167 L N 0.331 121.700 121.223 0.242 0.000 2.012 4167 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 4167 L C 1.988 178.930 176.870 0.120 0.000 1.073 4167 L CA 1.933 56.867 54.840 0.155 0.000 0.748 4167 L CB -1.388 40.738 42.059 0.111 0.000 0.891 4167 L HN 0.185 nan 8.230 nan 0.000 0.431 4168 L N -0.230 121.063 121.223 0.116 0.000 2.093 4168 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 4168 L C 2.645 179.586 176.870 0.119 0.000 1.085 4168 L CA 1.563 56.434 54.840 0.052 0.000 0.755 4168 L CB -0.502 41.550 42.059 -0.011 0.000 0.904 4168 L HN 0.444 nan 8.230 nan 0.000 0.435 4169 E N 0.333 120.675 120.200 0.236 0.000 2.051 4169 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 4169 E C 2.129 178.824 176.600 0.159 0.000 0.991 4169 E CA 1.088 57.624 56.400 0.226 0.000 0.799 4169 E CB 0.211 29.982 29.700 0.117 0.000 0.748 4169 E HN 0.218 nan 8.360 nan 0.000 0.449 4170 K N 0.173 120.672 120.400 0.165 0.000 2.057 4170 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 4170 K C 2.018 178.665 176.600 0.079 0.000 1.049 4170 K CA 1.148 57.511 56.287 0.126 0.000 0.931 4170 K CB -0.401 32.177 32.500 0.129 0.000 0.714 4170 K HN 0.224 nan 8.250 nan 0.000 0.440 4171 A N 0.836 123.691 122.820 0.060 0.000 2.014 4171 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 4171 A C 2.077 179.663 177.584 0.003 0.000 1.163 4171 A CA 2.104 54.154 52.037 0.022 0.000 0.652 4171 A CB -0.434 18.562 19.000 -0.007 0.000 0.808 4171 A HN 0.483 nan 8.150 nan 0.000 0.449 4172 T N -5.698 108.859 114.554 0.006 0.000 2.990 4172 T HA 0.256 4.606 4.350 -0.000 0.000 0.250 4172 T C 0.824 175.543 174.700 0.031 0.000 1.041 4172 T CA 0.525 62.620 62.100 -0.007 0.000 1.010 4172 T CB 0.035 68.869 68.868 -0.057 0.000 1.003 4172 T HN 0.470 nan 8.240 nan 0.000 0.499 4173 R N -0.346 120.190 120.500 0.060 0.000 3.963 4173 R HA -0.111 4.229 4.340 -0.000 0.000 0.394 4173 R C -0.075 176.274 176.300 0.081 0.000 1.131 4173 R CA 0.744 56.885 56.100 0.067 0.000 1.059 4173 R CB -2.732 27.596 30.300 0.045 0.000 1.614 4173 R HN 0.650 nan 8.270 nan 0.000 0.546 4174 V N -1.104 118.881 119.914 0.120 0.000 2.417 4174 V HA 0.528 4.648 4.120 -0.000 0.000 0.291 4174 V C 0.266 176.473 176.094 0.188 0.000 1.024 4174 V CA -1.011 61.379 62.300 0.150 0.000 0.861 4174 V CB 1.885 33.813 31.823 0.175 0.000 0.985 4174 V HN -0.003 nan 8.190 nan 0.000 0.436 4175 K N 7.051 127.489 120.400 0.064 0.000 2.339 4175 K HA 0.397 4.717 4.320 -0.000 0.000 0.286 4175 K C -2.364 174.110 176.600 -0.210 0.000 1.050 4175 K CA -1.376 54.872 56.287 -0.065 0.000 0.956 4175 K CB 1.404 33.864 32.500 -0.067 0.000 0.990 4175 K HN 0.700 nan 8.250 nan 0.000 0.475 4176 P HA 0.101 nan 4.420 nan 0.000 0.275 4176 P C -0.260 176.733 177.300 -0.512 0.000 1.228 4176 P CA -0.640 61.869 63.100 -0.986 0.000 0.786 4176 P CB 0.631 31.257 31.700 -1.790 0.000 0.927 4177 I N 3.061 123.408 120.570 -0.372 0.000 2.379 4177 I HA 0.242 4.412 4.170 -0.000 0.000 0.290 4177 I C -0.449 175.456 176.117 -0.354 0.000 1.063 4177 I CA -0.679 60.451 61.300 -0.283 0.000 1.351 4177 I CB -0.556 37.333 38.000 -0.185 0.000 1.410 4177 I HN 0.169 nan 8.210 nan 0.000 0.505 4178 I N 8.426 128.802 120.570 -0.324 0.000 2.331 4178 I HA 0.203 4.373 4.170 -0.000 0.000 0.292 4178 I C 0.853 176.801 176.117 -0.281 0.000 0.998 4178 I CA -0.594 60.528 61.300 -0.297 0.000 1.267 4178 I CB 1.348 39.192 38.000 -0.260 0.000 1.386 4178 I HN 0.594 nan 8.210 nan 0.000 0.476 4179 I N 4.191 124.597 120.570 -0.273 0.000 2.296 4179 I HA 0.053 4.223 4.170 -0.000 0.000 0.242 4179 I C 1.750 177.764 176.117 -0.172 0.000 1.087 4179 I CA 0.734 61.883 61.300 -0.252 0.000 1.393 4179 I CB -1.225 36.630 38.000 -0.241 0.000 1.093 4179 I HN 0.618 nan 8.210 nan 0.000 0.421 4180 G N 1.327 110.034 108.800 -0.155 0.000 2.716 4180 G HA2 0.026 3.986 3.960 -0.000 0.000 0.251 4180 G HA3 0.026 3.986 3.960 -0.000 0.000 0.251 4180 G C 0.049 174.886 174.900 -0.105 0.000 1.224 4180 G CA -0.407 44.619 45.100 -0.124 0.000 0.891 4180 G HN 0.266 nan 8.290 nan 0.000 0.561 4181 K N 1.130 121.477 120.400 -0.088 0.000 2.485 4181 K HA 0.066 4.386 4.320 -0.000 0.000 0.277 4181 K C -1.642 174.902 176.600 -0.093 0.000 0.990 4181 K CA -0.651 55.587 56.287 -0.083 0.000 0.994 4181 K CB 1.000 33.454 32.500 -0.077 0.000 0.906 4181 K HN 0.286 nan 8.250 nan 0.000 0.488 4182 P HA 0.055 nan 4.420 nan 0.000 0.254 4182 P C -0.696 176.556 177.300 -0.079 0.000 1.494 4182 P CA 0.148 63.195 63.100 -0.088 0.000 0.961 4182 P CB 0.461 32.101 31.700 -0.100 0.000 1.493 4183 E N 0.192 120.340 120.200 -0.086 0.000 2.392 4183 E HA 0.223 4.572 4.350 -0.000 0.000 0.256 4183 E C 1.524 178.081 176.600 -0.071 0.000 1.145 4183 E CA -0.149 56.199 56.400 -0.088 0.000 0.929 4183 E CB 0.591 30.219 29.700 -0.120 0.000 0.998 4183 E HN -0.034 nan 8.360 nan 0.000 0.442 4184 A N 1.670 124.451 122.820 -0.065 0.000 1.877 4184 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 4184 A C 2.233 179.800 177.584 -0.028 0.000 1.186 4184 A CA 1.753 53.766 52.037 -0.040 0.000 0.620 4184 A CB -0.748 18.234 19.000 -0.030 0.000 0.822 4184 A HN 0.373 nan 8.150 nan 0.000 0.443 4185 V N -0.012 119.869 119.914 -0.054 0.000 2.282 4185 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 4185 V C 2.400 178.513 176.094 0.031 0.000 1.057 4185 V CA 2.160 64.446 62.300 -0.023 0.000 1.032 4185 V CB -0.683 31.069 31.823 -0.119 0.000 0.645 4185 V HN 0.652 nan 8.190 nan 0.000 0.447 4186 I N -0.892 119.684 120.570 0.009 0.000 2.315 4186 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 4186 I C 2.386 178.577 176.117 0.124 0.000 1.117 4186 I CA 1.381 62.734 61.300 0.090 0.000 1.404 4186 I CB 0.009 38.013 38.000 0.006 0.000 1.071 4186 I HN 0.227 nan 8.210 nan 0.000 0.419 4187 M N 0.107 119.735 119.600 0.046 0.000 2.156 4187 M HA -0.155 4.324 4.480 -0.000 0.000 0.264 4187 M C 1.893 178.208 176.300 0.024 0.000 1.067 4187 M CA 1.704 57.023 55.300 0.030 0.000 1.131 4187 M CB -1.822 30.777 32.600 -0.001 0.000 1.368 4187 M HN 0.337 nan 8.290 nan 0.000 0.416 4188 N N 0.089 118.804 118.700 0.026 0.000 2.084 4188 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 4188 N C 1.707 177.220 175.510 0.004 0.000 1.030 4188 N CA 0.915 53.975 53.050 0.018 0.000 0.849 4188 N CB 0.039 38.545 38.487 0.030 0.000 1.012 4188 N HN 0.231 nan 8.380 nan 0.000 0.423 4189 K N 1.053 121.471 120.400 0.031 0.000 2.057 4189 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 4189 K C 2.090 178.547 176.600 -0.238 0.000 1.050 4189 K CA 0.788 57.051 56.287 -0.040 0.000 0.935 4189 K CB -0.411 32.165 32.500 0.126 0.000 0.715 4189 K HN 0.156 nan 8.250 nan 0.000 0.439 4190 A N 1.957 124.684 122.820 -0.155 0.000 1.902 4190 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 4190 A C 2.214 179.714 177.584 -0.140 0.000 1.181 4190 A CA 1.096 53.007 52.037 -0.210 0.000 0.623 4190 A CB -0.648 18.371 19.000 0.031 0.000 0.818 4190 A HN 0.232 nan 8.150 nan 0.000 0.443 4191 L N -0.654 120.526 121.223 -0.072 0.000 2.083 4191 L HA -0.196 4.144 4.340 -0.000 0.000 0.209 4191 L C 2.212 179.042 176.870 -0.067 0.000 1.083 4191 L CA 2.176 56.986 54.840 -0.050 0.000 0.752 4191 L CB -0.484 41.560 42.059 -0.025 0.000 0.899 4191 L HN 0.470 nan 8.230 nan 0.000 0.433 4192 D N -0.187 120.161 120.400 -0.086 0.000 2.097 4192 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 4192 D C 2.169 178.404 176.300 -0.109 0.000 0.989 4192 D CA 1.091 55.041 54.000 -0.083 0.000 0.827 4192 D CB 0.142 40.895 40.800 -0.079 0.000 0.966 4192 D HN 0.331 nan 8.370 nan 0.000 0.456 4193 R N -0.017 120.375 120.500 -0.179 0.000 2.148 4193 R HA -0.104 4.236 4.340 -0.000 0.000 0.227 4193 R C 2.279 178.503 176.300 -0.126 0.000 1.103 4193 R CA 0.218 56.209 56.100 -0.182 0.000 0.983 4193 R CB -0.218 29.907 30.300 -0.293 0.000 0.874 4193 R HN 0.151 nan 8.270 nan 0.000 0.451 4194 L N 0.256 121.418 121.223 -0.103 0.000 2.191 4194 L HA -0.002 4.338 4.340 -0.000 0.000 0.212 4194 L C 1.115 177.962 176.870 -0.038 0.000 1.103 4194 L CA 1.949 56.755 54.840 -0.056 0.000 0.769 4194 L CB -0.481 41.562 42.059 -0.027 0.000 0.908 4194 L HN 0.455 nan 8.230 nan 0.000 0.438 4195 G N -1.161 107.613 108.800 -0.044 0.000 2.176 4195 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.252 4195 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.252 4195 G C 0.153 175.043 174.900 -0.018 0.000 1.024 4195 G CA 0.352 45.434 45.100 -0.030 0.000 0.755 4195 G HN 0.353 nan 8.290 nan 0.000 0.507 4196 V N -0.425 119.477 119.914 -0.021 0.000 3.074 4196 V HA 0.560 4.679 4.120 -0.000 0.000 0.314 4196 V C 0.619 176.687 176.094 -0.043 0.000 1.117 4196 V CA -1.152 61.131 62.300 -0.028 0.000 1.014 4196 V CB 1.979 33.790 31.823 -0.021 0.000 1.057 4196 V HN 0.295 nan 8.190 nan 0.000 0.438 4197 K N 1.081 121.434 120.400 -0.079 0.000 2.202 4197 K HA 0.297 4.617 4.320 -0.000 0.000 0.264 4197 K C 1.098 177.640 176.600 -0.097 0.000 1.010 4197 K CA -0.333 55.910 56.287 -0.072 0.000 0.940 4197 K CB 0.864 33.319 32.500 -0.075 0.000 0.983 4197 K HN 0.506 nan 8.250 nan 0.000 0.475 4198 R N 1.713 122.215 120.500 0.004 0.000 2.113 4198 R HA -0.211 4.129 4.340 -0.000 0.000 0.244 4198 R C 2.142 178.469 176.300 0.045 0.000 1.142 4198 R CA 2.060 58.179 56.100 0.033 0.000 0.953 4198 R CB -0.254 30.090 30.300 0.073 0.000 0.860 4198 R HN 0.760 nan 8.270 nan 0.000 0.438 4199 H N -0.959 118.145 119.070 0.056 0.000 2.563 4199 H HA 0.022 4.578 4.556 -0.000 0.000 0.272 4199 H C 0.415 175.814 175.328 0.119 0.000 1.005 4199 H CA 0.906 57.004 56.048 0.082 0.000 1.171 4199 H CB 0.090 29.885 29.762 0.056 0.000 1.351 4199 H HN 0.466 nan 8.280 nan 0.000 0.602 4200 E N 0.529 120.506 120.200 -0.372 0.000 2.481 4200 E HA 0.340 4.690 4.350 -0.000 0.000 0.198 4200 E C 0.527 177.157 176.600 0.050 0.000 1.027 4200 E CA 0.005 56.290 56.400 -0.192 0.000 0.900 4200 E CB 0.765 30.296 29.700 -0.283 0.000 0.993 4200 E HN 0.477 nan 8.360 nan 0.000 0.482 4201 A N 1.415 124.253 122.820 0.030 0.000 2.269 4201 A HA 0.747 5.067 4.320 -0.000 0.000 0.327 4201 A C -0.590 176.931 177.584 -0.105 0.000 1.112 4201 A CA -0.539 51.479 52.037 -0.032 0.000 0.865 4201 A CB 0.952 19.924 19.000 -0.046 0.000 1.227 4201 A HN 0.206 nan 8.150 nan 0.000 0.498 4202 I N 0.207 120.591 120.570 -0.311 0.000 2.692 4202 I HA 0.490 4.659 4.170 -0.000 0.000 0.293 4202 I C -1.314 174.642 176.117 -0.269 0.000 1.200 4202 I CA -0.831 60.215 61.300 -0.423 0.000 1.036 4202 I CB 1.980 39.437 38.000 -0.904 0.000 1.258 4202 I HN 0.751 nan 8.210 nan 0.000 0.421 4203 M N 8.319 127.810 119.600 -0.183 0.000 2.157 4203 M HA 0.501 4.981 4.480 -0.000 0.000 0.354 4203 M C -1.765 174.453 176.300 -0.137 0.000 1.170 4203 M CA -0.225 55.006 55.300 -0.114 0.000 1.060 4203 M CB 1.129 33.676 32.600 -0.088 0.000 1.615 4203 M HN 0.283 nan 8.290 nan 0.000 0.460 4204 V N 5.563 125.410 119.914 -0.112 0.000 2.384 4204 V HA 0.972 5.092 4.120 -0.000 0.000 0.287 4204 V C 0.424 176.431 176.094 -0.146 0.000 1.020 4204 V CA -0.243 61.952 62.300 -0.174 0.000 0.850 4204 V CB 0.748 32.434 31.823 -0.228 0.000 0.987 4204 V HN 1.010 nan 8.190 nan 0.000 0.436 4205 G N 2.804 111.517 108.800 -0.145 0.000 2.600 4205 G HA2 0.501 4.461 3.960 -0.000 0.000 0.293 4205 G HA3 0.501 4.461 3.960 -0.000 0.000 0.293 4205 G C -0.343 174.503 174.900 -0.089 0.000 1.408 4205 G CA 0.174 45.206 45.100 -0.114 0.000 0.782 4205 G HN 0.559 nan 8.290 nan 0.000 0.482 4206 D N -1.534 118.830 120.400 -0.060 0.000 2.454 4206 D HA 0.021 4.661 4.640 -0.000 0.000 0.214 4206 D C -0.088 176.260 176.300 0.079 0.000 1.088 4206 D CA -0.144 53.848 54.000 -0.014 0.000 0.855 4206 D CB 0.563 41.340 40.800 -0.037 0.000 1.025 4206 D HN 0.176 nan 8.370 nan 0.000 0.502 4207 N N 0.495 119.240 118.700 0.075 0.000 2.457 4207 N HA -0.001 4.739 4.740 -0.000 0.000 0.250 4207 N C 0.119 175.716 175.510 0.145 0.000 0.982 4207 N CA -0.445 52.712 53.050 0.177 0.000 0.941 4207 N CB 1.076 39.573 38.487 0.016 0.000 1.120 4207 N HN -0.036 nan 8.380 nan 0.000 0.505 4208 Y N 4.385 124.767 120.300 0.137 0.000 2.097 4208 Y HA -0.234 4.316 4.550 -0.000 0.000 0.282 4208 Y C 1.906 177.837 175.900 0.053 0.000 1.152 4208 Y CA 1.735 59.879 58.100 0.072 0.000 1.136 4208 Y CB -0.057 38.443 38.460 0.068 0.000 0.975 4208 Y HN 0.602 nan 8.280 nan 0.000 0.498 4209 L N -0.106 121.181 121.223 0.106 0.000 2.083 4209 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 4209 L C 2.444 179.244 176.870 -0.116 0.000 1.083 4209 L CA 2.702 57.532 54.840 -0.016 0.000 0.752 4209 L CB -1.178 40.940 42.059 0.097 0.000 0.899 4209 L HN 0.538 nan 8.230 nan 0.000 0.433 4210 T N -5.175 109.313 114.554 -0.109 0.000 3.010 4210 T HA 0.006 4.356 4.350 -0.000 0.000 0.252 4210 T C 1.510 176.135 174.700 -0.125 0.000 1.047 4210 T CA 0.733 62.759 62.100 -0.123 0.000 1.140 4210 T CB -0.299 68.488 68.868 -0.134 0.000 0.885 4210 T HN 0.307 nan 8.240 nan 0.000 0.464 4211 D N 1.299 121.626 120.400 -0.122 0.000 2.290 4211 D HA 0.157 4.797 4.640 -0.000 0.000 0.224 4211 D C 2.226 178.437 176.300 -0.148 0.000 0.967 4211 D CA 0.451 54.382 54.000 -0.114 0.000 0.893 4211 D CB 0.079 40.827 40.800 -0.087 0.000 1.037 4211 D HN 0.274 nan 8.370 nan 0.000 0.477 4212 I N 1.551 121.997 120.570 -0.206 0.000 2.286 4212 I HA -0.134 4.036 4.170 -0.000 0.000 0.245 4212 I C 2.285 178.204 176.117 -0.329 0.000 1.104 4212 I CA 1.096 62.240 61.300 -0.259 0.000 1.397 4212 I CB -1.550 36.268 38.000 -0.304 0.000 1.072 4212 I HN -0.067 nan 8.210 nan 0.000 0.417 4213 T N 1.566 115.852 114.554 -0.446 0.000 2.833 4213 T HA -0.078 4.272 4.350 -0.000 0.000 0.269 4213 T C 2.059 176.651 174.700 -0.181 0.000 1.054 4213 T CA 1.380 63.282 62.100 -0.331 0.000 1.135 4213 T CB -0.214 68.474 68.868 -0.300 0.000 0.869 4213 T HN 0.450 nan 8.240 nan 0.000 0.466 4214 A N 1.203 123.928 122.820 -0.158 0.000 1.940 4214 A HA 0.088 4.408 4.320 -0.000 0.000 0.219 4214 A C 2.513 180.046 177.584 -0.086 0.000 1.176 4214 A CA 1.890 53.864 52.037 -0.105 0.000 0.631 4214 A CB -1.206 17.739 19.000 -0.092 0.000 0.814 4214 A HN 0.517 nan 8.150 nan 0.000 0.446 4215 G N -0.003 108.738 108.800 -0.099 0.000 2.424 4215 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.214 4215 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.214 4215 G C 1.526 176.390 174.900 -0.059 0.000 1.202 4215 G CA 0.928 45.984 45.100 -0.073 0.000 0.793 4215 G HN 0.432 nan 8.290 nan 0.000 0.534 4216 I N 0.611 121.137 120.570 -0.074 0.000 2.113 4216 I HA -0.248 3.921 4.170 -0.000 0.000 0.242 4216 I C 2.770 178.864 176.117 -0.038 0.000 1.064 4216 I CA 1.597 62.867 61.300 -0.050 0.000 1.320 4216 I CB -0.225 37.739 38.000 -0.059 0.000 1.028 4216 I HN 0.094 nan 8.210 nan 0.000 0.406 4217 K N 0.727 121.096 120.400 -0.052 0.000 2.152 4217 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 4217 K C 1.056 177.640 176.600 -0.027 0.000 1.048 4217 K CA 1.337 57.601 56.287 -0.038 0.000 0.933 4217 K CB -0.085 32.384 32.500 -0.051 0.000 0.721 4217 K HN 0.410 nan 8.250 nan 0.000 0.447 4218 N N 1.367 120.050 118.700 -0.029 0.000 2.238 4218 N HA -0.052 4.688 4.740 -0.000 0.000 0.222 4218 N C -0.769 174.739 175.510 -0.003 0.000 1.133 4218 N CA 0.151 53.192 53.050 -0.016 0.000 0.854 4218 N CB 0.483 38.958 38.487 -0.020 0.000 1.041 4218 N HN 0.124 nan 8.380 nan 0.000 0.510 4219 D N 1.060 121.460 120.400 -0.001 0.000 2.705 4219 D HA -0.172 4.468 4.640 -0.000 0.000 0.240 4219 D C -0.939 175.376 176.300 0.026 0.000 1.137 4219 D CA 0.645 54.654 54.000 0.015 0.000 0.677 4219 D CB -1.307 39.507 40.800 0.023 0.000 1.049 4219 D HN 0.373 nan 8.370 nan 0.000 0.427 4220 I N 0.040 120.616 120.570 0.009 0.000 2.582 4220 I HA 0.580 4.750 4.170 -0.000 0.000 0.292 4220 I C 0.897 177.011 176.117 -0.006 0.000 1.066 4220 I CA -1.091 60.214 61.300 0.009 0.000 1.053 4220 I CB 1.839 39.829 38.000 -0.017 0.000 1.241 4220 I HN 0.194 nan 8.210 nan 0.000 0.421 4221 A N 3.882 126.710 122.820 0.014 0.000 2.507 4221 A HA 0.476 4.796 4.320 -0.000 0.000 0.235 4221 A C 0.240 177.771 177.584 -0.087 0.000 1.070 4221 A CA 0.284 52.317 52.037 -0.007 0.000 0.768 4221 A CB -0.009 19.015 19.000 0.041 0.000 1.011 4221 A HN 0.766 nan 8.150 nan 0.000 0.502 4222 T N -0.386 114.131 114.554 -0.061 0.000 2.893 4222 T HA 0.600 4.950 4.350 -0.000 0.000 0.293 4222 T C -0.742 173.959 174.700 0.001 0.000 1.027 4222 T CA -0.592 61.469 62.100 -0.066 0.000 0.988 4222 T CB 1.227 70.062 68.868 -0.055 0.000 1.043 4222 T HN 0.857 nan 8.240 nan 0.000 0.461 4223 L N 4.025 125.210 121.223 -0.063 0.000 2.372 4223 L HA 0.569 4.908 4.340 -0.000 0.000 0.273 4223 L C -1.169 175.658 176.870 -0.072 0.000 0.989 4223 L CA -1.139 53.672 54.840 -0.048 0.000 0.841 4223 L CB 1.333 43.202 42.059 -0.316 0.000 1.225 4223 L HN 0.684 nan 8.230 nan 0.000 0.414 4224 L N 6.716 127.942 121.223 0.005 0.000 2.282 4224 L HA 0.516 4.856 4.340 -0.000 0.000 0.288 4224 L C -1.058 175.802 176.870 -0.017 0.000 1.033 4224 L CA -0.370 54.472 54.840 0.003 0.000 0.807 4224 L CB 1.817 43.918 42.059 0.070 0.000 1.209 4224 L HN 0.362 nan 8.230 nan 0.000 0.423 4225 V N 4.131 124.011 119.914 -0.057 0.000 2.370 4225 V HA 0.182 4.302 4.120 -0.000 0.000 0.283 4225 V C 1.497 177.568 176.094 -0.039 0.000 1.023 4225 V CA -0.239 62.020 62.300 -0.068 0.000 0.857 4225 V CB 1.092 32.837 31.823 -0.131 0.000 0.985 4225 V HN 0.879 nan 8.190 nan 0.000 0.443 4226 T N 0.131 114.670 114.554 -0.024 0.000 3.139 4226 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 4226 T C 0.904 175.585 174.700 -0.032 0.000 1.164 4226 T CA 1.090 63.175 62.100 -0.024 0.000 1.075 4226 T CB -0.354 68.501 68.868 -0.021 0.000 0.904 4226 T HN 0.696 nan 8.240 nan 0.000 0.540 4227 T N 0.114 114.643 114.554 -0.040 0.000 2.729 4227 T HA 0.509 4.859 4.350 -0.000 0.000 0.298 4227 T C 1.195 175.875 174.700 -0.034 0.000 1.013 4227 T CA 0.631 62.706 62.100 -0.042 0.000 0.957 4227 T CB 0.078 68.910 68.868 -0.058 0.000 1.130 4227 T HN 0.998 nan 8.240 nan 0.000 0.526 4228 G N 0.908 109.689 108.800 -0.032 0.000 2.598 4228 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.269 4228 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.269 4228 G C 0.406 175.339 174.900 0.055 0.000 1.289 4228 G CA 0.515 45.614 45.100 -0.001 0.000 0.926 4228 G HN 0.928 nan 8.290 nan 0.000 0.567 4229 F N 1.723 121.640 119.950 -0.056 0.000 2.041 4229 F HA -0.110 4.417 4.527 -0.000 0.000 0.296 4229 F C 2.375 178.163 175.800 -0.019 0.000 1.147 4229 F CA 2.656 60.636 58.000 -0.034 0.000 1.214 4229 F CB -1.080 37.903 39.000 -0.029 0.000 0.947 4229 F HN 0.522 nan 8.300 nan 0.000 0.511 4230 T N 3.677 118.182 114.554 -0.081 0.000 2.754 4230 T HA 0.087 4.437 4.350 -0.000 0.000 0.282 4230 T C 0.044 174.657 174.700 -0.145 0.000 0.923 4230 T CA -0.254 61.733 62.100 -0.187 0.000 1.164 4230 T CB -0.240 68.645 68.868 0.028 0.000 0.873 4230 T HN 0.131 nan 8.240 nan 0.000 0.537 4231 K N 5.037 125.316 120.400 -0.201 0.000 2.319 4231 K HA 0.086 4.406 4.320 -0.000 0.000 0.265 4231 K C -1.154 175.388 176.600 -0.096 0.000 1.000 4231 K CA -1.655 54.553 56.287 -0.131 0.000 0.943 4231 K CB 0.473 32.889 32.500 -0.139 0.000 0.950 4231 K HN 0.257 nan 8.250 nan 0.000 0.485 4232 P HA -0.163 nan 4.420 nan 0.000 0.220 4232 P C 0.041 177.308 177.300 -0.056 0.000 1.148 4232 P CA 1.432 64.502 63.100 -0.050 0.000 0.803 4232 P CB 0.319 31.998 31.700 -0.035 0.000 0.782 4233 E N 0.318 120.479 120.200 -0.064 0.000 2.285 4233 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 4233 E C 1.854 178.407 176.600 -0.078 0.000 0.997 4233 E CA 0.741 57.104 56.400 -0.062 0.000 0.845 4233 E CB -0.574 29.091 29.700 -0.059 0.000 0.782 4233 E HN 0.464 nan 8.360 nan 0.000 0.491 4234 E N 0.406 120.546 120.200 -0.101 0.000 2.358 4234 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 4234 E C 2.099 178.615 176.600 -0.140 0.000 1.010 4234 E CA 0.866 57.191 56.400 -0.126 0.000 0.856 4234 E CB -0.003 29.602 29.700 -0.158 0.000 0.795 4234 E HN 0.298 nan 8.360 nan 0.000 0.504 4235 V N -0.703 119.141 119.914 -0.115 0.000 2.343 4235 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 4235 V C -0.814 175.212 176.094 -0.113 0.000 1.051 4235 V CA 1.238 63.467 62.300 -0.119 0.000 1.036 4235 V CB -1.798 29.986 31.823 -0.065 0.000 0.654 4235 V HN 0.091 nan 8.190 nan 0.000 0.451 4236 P HA -0.020 nan 4.420 nan 0.000 0.218 4236 P C 1.590 178.839 177.300 -0.085 0.000 1.148 4236 P CA 2.172 65.230 63.100 -0.070 0.000 0.822 4236 P CB -0.250 31.419 31.700 -0.053 0.000 0.784 4237 A N -1.276 121.480 122.820 -0.106 0.000 2.208 4237 A HA 0.066 4.386 4.320 -0.000 0.000 0.209 4237 A C 0.883 178.375 177.584 -0.154 0.000 1.161 4237 A CA -0.005 51.967 52.037 -0.109 0.000 0.782 4237 A CB -1.080 17.861 19.000 -0.099 0.000 0.816 4237 A HN 0.105 nan 8.150 nan 0.000 0.477 4238 L N 0.935 122.019 121.223 -0.230 0.000 2.525 4238 L HA 0.048 4.388 4.340 -0.000 0.000 0.278 4238 L C -0.675 176.078 176.870 -0.195 0.000 1.218 4238 L CA -1.148 53.466 54.840 -0.377 0.000 0.878 4238 L CB 0.266 41.976 42.059 -0.582 0.000 1.127 4238 L HN 0.216 nan 8.230 nan 0.000 0.492 4239 P HA -0.083 nan 4.420 nan 0.000 0.217 4239 P C 0.179 177.499 177.300 0.033 0.000 1.150 4239 P CA 1.343 64.437 63.100 -0.009 0.000 0.832 4239 P CB 0.444 32.173 31.700 0.048 0.000 0.787 4240 I N 0.365 120.997 120.570 0.103 0.000 2.478 4240 I HA 0.259 4.429 4.170 -0.000 0.000 0.287 4240 I C 0.234 176.437 176.117 0.144 0.000 1.042 4240 I CA -1.302 60.071 61.300 0.121 0.000 1.067 4240 I CB 1.643 39.734 38.000 0.151 0.000 1.233 4240 I HN -0.098 nan 8.210 nan 0.000 0.431 4241 Q N 6.605 126.443 119.800 0.063 0.000 2.352 4241 Q HA 0.326 4.666 4.340 -0.000 0.000 0.260 4241 Q C -2.020 174.023 176.000 0.072 0.000 0.976 4241 Q CA -1.252 54.582 55.803 0.052 0.000 0.881 4241 Q CB 0.888 29.629 28.738 0.005 0.000 1.235 4241 Q HN 0.375 nan 8.270 nan 0.000 0.419 4242 P HA 0.045 nan 4.420 nan 0.000 0.273 4242 P C -0.052 177.221 177.300 -0.046 0.000 1.250 4242 P CA -0.253 62.878 63.100 0.052 0.000 0.793 4242 P CB 0.930 32.682 31.700 0.087 0.000 1.011 4243 D N -0.755 119.571 120.400 -0.124 0.000 2.178 4243 D HA -0.031 4.609 4.640 -0.000 0.000 0.202 4243 D C 0.153 176.056 176.300 -0.662 0.000 0.974 4243 D CA 1.668 55.434 54.000 -0.391 0.000 0.841 4243 D CB 0.001 40.544 40.800 -0.429 0.000 0.953 4243 D HN 0.295 nan 8.370 nan 0.000 0.478 4244 F N -0.487 119.513 119.950 0.083 0.000 2.591 4244 F HA 0.354 4.881 4.527 -0.000 0.000 0.309 4244 F C -0.353 175.487 175.800 0.066 0.000 1.098 4244 F CA -1.044 57.024 58.000 0.114 0.000 0.937 4244 F CB 2.103 41.234 39.000 0.218 0.000 1.250 4244 F HN -0.447 nan 8.300 nan 0.000 0.447 4245 V N 4.291 124.362 119.914 0.261 0.000 2.577 4245 V HA 0.615 4.735 4.120 -0.000 0.000 0.303 4245 V C -0.642 175.531 176.094 0.133 0.000 1.042 4245 V CA -0.678 61.709 62.300 0.144 0.000 0.872 4245 V CB 1.952 33.828 31.823 0.087 0.000 0.998 4245 V HN 0.595 nan 8.190 nan 0.000 0.423 4246 L N 3.021 124.295 121.223 0.085 0.000 2.388 4246 L HA 0.484 4.824 4.340 -0.000 0.000 0.264 4246 L C 1.126 178.008 176.870 0.021 0.000 0.998 4246 L CA -0.479 54.400 54.840 0.065 0.000 0.817 4246 L CB 2.656 44.760 42.059 0.075 0.000 1.338 4246 L HN 0.723 nan 8.230 nan 0.000 0.414 4247 S N -0.812 114.899 115.700 0.019 0.000 2.470 4247 S HA 0.050 4.520 4.470 -0.000 0.000 0.225 4247 S C 0.587 175.182 174.600 -0.008 0.000 1.006 4247 S CA 0.224 58.425 58.200 0.002 0.000 0.934 4247 S CB 0.242 63.446 63.200 0.007 0.000 0.778 4247 S HN 0.548 nan 8.310 nan 0.000 0.517 4248 S N -0.215 115.484 115.700 -0.003 0.000 2.533 4248 S HA 0.514 4.984 4.470 -0.000 0.000 0.271 4248 S C 0.269 174.863 174.600 -0.010 0.000 1.143 4248 S CA -0.833 57.361 58.200 -0.011 0.000 0.891 4248 S CB 0.899 64.105 63.200 0.011 0.000 1.105 4248 S HN 0.081 nan 8.310 nan 0.000 0.468 4249 L N 3.205 124.392 121.223 -0.060 0.000 2.265 4249 L HA 0.014 4.354 4.340 -0.000 0.000 0.215 4249 L C 2.738 179.692 176.870 0.139 0.000 1.117 4249 L CA 2.089 56.879 54.840 -0.084 0.000 0.782 4249 L CB -2.090 39.788 42.059 -0.300 0.000 0.914 4249 L HN 0.900 nan 8.230 nan 0.000 0.441 4250 A N -0.138 122.750 122.820 0.112 0.000 2.024 4250 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 4250 A C 2.108 179.762 177.584 0.116 0.000 1.164 4250 A CA 1.240 53.355 52.037 0.130 0.000 0.643 4250 A CB -0.351 18.698 19.000 0.083 0.000 0.806 4250 A HN 0.515 nan 8.150 nan 0.000 0.451 4251 E N -1.479 118.782 120.200 0.101 0.000 2.418 4251 E HA -0.092 4.257 4.350 -0.000 0.000 0.197 4251 E C 0.465 177.116 176.600 0.084 0.000 1.026 4251 E CA -0.233 56.212 56.400 0.075 0.000 0.862 4251 E CB -0.028 29.712 29.700 0.067 0.000 0.799 4251 E HN 0.785 nan 8.360 nan 0.000 0.518 4252 W N 2.538 123.792 121.300 -0.078 0.000 2.266 4252 W HA 0.090 4.749 4.660 -0.000 0.000 0.317 4252 W C -0.634 175.725 176.519 -0.267 0.000 1.310 4252 W CA -0.069 57.169 57.345 -0.177 0.000 1.207 4252 W CB 0.682 30.060 29.460 -0.136 0.000 1.199 4252 W HN -0.106 nan 8.180 nan 0.000 0.544 4253 D N 5.387 125.207 120.400 -0.966 0.000 2.425 4253 D HA 0.295 4.935 4.640 -0.000 0.000 0.240 4253 D C -0.681 175.079 176.300 -0.900 0.000 1.080 4253 D CA -0.382 53.208 54.000 -0.684 0.000 0.836 4253 D CB 0.573 41.125 40.800 -0.413 0.000 1.125 4253 D HN 0.059 nan 8.370 nan 0.000 0.525 4254 F N 0.000 119.762 119.950 -0.314 0.000 2.286 4254 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 4254 F CA 0.000 57.941 58.000 -0.099 0.000 1.383 4254 F CB 0.000 39.016 39.000 0.027 0.000 1.145 4254 F HN 0.000 nan 8.300 nan 0.000 0.574