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 3ddo_1_D DATA FIRST_RESID 4003 DATA SEQUENCE KSDVFHLGLT KNDLQGAQLA IVPGDPERVE KIAALMDKPV KLASHREFTS DATA SEQUENCE WRAELDGKAV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPMEFPAVA DFACTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRRFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEIPNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 4003 K HA 0.000 nan 4.320 nan 0.000 0.191 4003 K C 0.000 176.585 176.600 -0.026 0.000 0.988 4003 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 4003 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 4004 S N 0.700 116.381 115.700 -0.033 0.000 2.543 4004 S HA 0.260 4.727 4.470 -0.004 0.000 0.273 4004 S C -0.878 173.710 174.600 -0.019 0.000 1.152 4004 S CA -0.573 57.605 58.200 -0.037 0.000 0.910 4004 S CB 1.227 64.375 63.200 -0.088 0.000 1.105 4004 S HN 0.589 nan 8.310 nan 0.000 0.465 4005 D N 1.583 121.980 120.400 -0.005 0.000 2.348 4005 D HA 0.132 4.769 4.640 -0.004 0.000 0.211 4005 D C 0.835 177.148 176.300 0.022 0.000 0.998 4005 D CA 1.046 55.052 54.000 0.009 0.000 0.873 4005 D CB 0.422 41.229 40.800 0.012 0.000 0.925 4005 D HN 0.487 nan 8.370 nan 0.000 0.524 4006 V N -2.991 116.932 119.914 0.015 0.000 3.102 4006 V HA 0.395 4.513 4.120 -0.004 0.000 0.312 4006 V C 0.650 176.766 176.094 0.037 0.000 1.135 4006 V CA -1.023 61.304 62.300 0.045 0.000 1.022 4006 V CB 1.707 33.553 31.823 0.039 0.000 1.056 4006 V HN -0.160 nan 8.190 nan 0.000 0.436 4007 F N 0.790 120.688 119.950 -0.085 0.000 2.293 4007 F HA 0.133 4.658 4.527 -0.004 0.000 0.297 4007 F C 1.835 177.434 175.800 -0.334 0.000 1.089 4007 F CA 2.279 60.150 58.000 -0.216 0.000 1.377 4007 F CB 0.014 38.847 39.000 -0.277 0.000 1.051 4007 F HN 0.832 nan 8.300 nan 0.000 0.511 4008 H N -1.473 117.520 119.070 -0.128 0.000 2.545 4008 H HA 0.251 4.805 4.556 -0.004 0.000 0.283 4008 H C 1.992 177.212 175.328 -0.180 0.000 0.997 4008 H CA 0.855 56.785 56.048 -0.196 0.000 1.269 4008 H CB -0.056 29.624 29.762 -0.137 0.000 1.451 4008 H HN 0.104 nan 8.280 nan 0.000 0.508 4009 L N -0.305 120.887 121.223 -0.051 0.000 2.313 4009 L HA 0.146 4.483 4.340 -0.004 0.000 0.214 4009 L C 1.136 178.061 176.870 0.093 0.000 1.119 4009 L CA 0.714 55.560 54.840 0.010 0.000 0.809 4009 L CB -0.222 41.816 42.059 -0.035 0.000 0.933 4009 L HN 0.540 nan 8.230 nan 0.000 0.449 4010 G N 1.207 109.967 108.800 -0.066 0.000 2.225 4010 G HA2 -0.262 3.695 3.960 -0.004 0.000 0.264 4010 G HA3 -0.262 3.695 3.960 -0.004 0.000 0.264 4010 G C -0.148 174.776 174.900 0.040 0.000 1.060 4010 G CA 0.071 45.132 45.100 -0.065 0.000 0.833 4010 G HN 0.241 nan 8.290 nan 0.000 0.498 4011 L N -0.180 121.052 121.223 0.016 0.000 2.323 4011 L HA 0.867 5.204 4.340 -0.004 0.000 0.265 4011 L C 0.729 177.603 176.870 0.008 0.000 1.012 4011 L CA -0.533 54.320 54.840 0.022 0.000 0.820 4011 L CB 2.412 44.490 42.059 0.032 0.000 1.334 4011 L HN 0.376 nan 8.230 nan 0.000 0.427 4012 T N -3.270 111.288 114.554 0.006 0.000 2.930 4012 T HA 0.383 4.730 4.350 -0.004 0.000 0.290 4012 T C 0.598 175.301 174.700 0.005 0.000 1.052 4012 T CA -0.886 61.217 62.100 0.004 0.000 1.017 4012 T CB 2.018 70.886 68.868 -0.000 0.000 1.137 4012 T HN 0.530 nan 8.240 nan 0.000 0.511 4013 K N 0.473 120.877 120.400 0.006 0.000 2.103 4013 K HA -0.146 4.172 4.320 -0.004 0.000 0.207 4013 K C 2.222 178.823 176.600 0.001 0.000 1.048 4013 K CA 1.398 57.688 56.287 0.005 0.000 0.930 4013 K CB -0.271 32.233 32.500 0.005 0.000 0.716 4013 K HN 0.639 nan 8.250 nan 0.000 0.444 4014 N N 1.174 119.874 118.700 -0.001 0.000 2.149 4014 N HA -0.191 4.547 4.740 -0.004 0.000 0.188 4014 N C 1.018 176.525 175.510 -0.005 0.000 1.019 4014 N CA 1.219 54.267 53.050 -0.004 0.000 0.857 4014 N CB 0.032 38.516 38.487 -0.005 0.000 0.997 4014 N HN 0.142 nan 8.380 nan 0.000 0.426 4015 D N 0.647 121.044 120.400 -0.005 0.000 2.221 4015 D HA -0.121 4.516 4.640 -0.004 0.000 0.204 4015 D C 1.762 178.060 176.300 -0.003 0.000 0.982 4015 D CA 0.578 54.574 54.000 -0.007 0.000 0.857 4015 D CB -0.052 40.746 40.800 -0.004 0.000 0.934 4015 D HN 0.278 nan 8.370 nan 0.000 0.475 4016 L N 0.464 121.687 121.223 -0.001 0.000 2.313 4016 L HA -0.002 4.336 4.340 -0.004 0.000 0.214 4016 L C 0.787 177.655 176.870 -0.004 0.000 1.119 4016 L CA 0.546 55.386 54.840 -0.001 0.000 0.809 4016 L CB -0.292 41.764 42.059 -0.004 0.000 0.933 4016 L HN -0.059 nan 8.230 nan 0.000 0.449 4017 Q N -0.018 119.779 119.800 -0.005 0.000 2.435 4017 Q HA -0.280 4.058 4.340 -0.004 0.000 0.286 4017 Q C 1.258 177.254 176.000 -0.007 0.000 1.229 4017 Q CA 0.956 56.756 55.803 -0.005 0.000 0.884 4017 Q CB -2.190 26.546 28.738 -0.004 0.000 1.245 4017 Q HN 0.677 nan 8.270 nan 0.000 0.488 4018 G N -2.006 106.789 108.800 -0.008 0.000 2.176 4018 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.253 4018 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.253 4018 G C 0.369 175.258 174.900 -0.018 0.000 0.979 4018 G CA 0.359 45.452 45.100 -0.011 0.000 0.641 4018 G HN 1.253 nan 8.290 nan 0.000 0.530 4019 A N -0.263 122.545 122.820 -0.021 0.000 2.565 4019 A HA 0.519 4.837 4.320 -0.004 0.000 0.237 4019 A C 1.049 178.601 177.584 -0.053 0.000 1.053 4019 A CA 1.539 53.555 52.037 -0.034 0.000 0.755 4019 A CB 0.162 19.143 19.000 -0.030 0.000 0.980 4019 A HN 0.622 nan 8.150 nan 0.000 0.506 4020 Q N 0.686 120.443 119.800 -0.072 0.000 2.140 4020 Q HA 0.330 4.668 4.340 -0.004 0.000 0.227 4020 Q C -0.562 175.337 176.000 -0.168 0.000 0.798 4020 Q CA -0.034 55.709 55.803 -0.101 0.000 0.987 4020 Q CB 0.757 29.454 28.738 -0.068 0.000 1.161 4020 Q HN 0.721 nan 8.270 nan 0.000 0.480 4021 L N 0.708 121.836 121.223 -0.160 0.000 2.385 4021 L HA 0.826 5.164 4.340 -0.004 0.000 0.273 4021 L C -1.664 175.087 176.870 -0.200 0.000 0.990 4021 L CA -0.668 54.050 54.840 -0.203 0.000 0.821 4021 L CB 1.625 43.612 42.059 -0.120 0.000 1.279 4021 L HN -0.070 nan 8.230 nan 0.000 0.412 4022 A N 5.746 128.394 122.820 -0.287 0.000 2.355 4022 A HA 0.721 5.039 4.320 -0.004 0.000 0.317 4022 A C -0.926 176.629 177.584 -0.048 0.000 1.094 4022 A CA -0.573 51.374 52.037 -0.150 0.000 0.764 4022 A CB 1.056 19.967 19.000 -0.149 0.000 1.230 4022 A HN 0.685 nan 8.150 nan 0.000 0.448 4023 I N 2.474 123.047 120.570 0.006 0.000 2.331 4023 I HA 0.372 4.540 4.170 -0.004 0.000 0.292 4023 I C -0.225 175.936 176.117 0.073 0.000 0.998 4023 I CA -0.608 60.713 61.300 0.035 0.000 1.267 4023 I CB 1.785 39.793 38.000 0.012 0.000 1.386 4023 I HN 0.459 nan 8.210 nan 0.000 0.476 4024 V N 5.603 125.574 119.914 0.096 0.000 2.276 4024 V HA 0.504 4.622 4.120 -0.004 0.000 0.268 4024 V C -2.537 173.603 176.094 0.076 0.000 1.032 4024 V CA -1.884 60.484 62.300 0.114 0.000 0.810 4024 V CB 0.407 32.333 31.823 0.172 0.000 1.060 4024 V HN 0.465 nan 8.190 nan 0.000 0.446 4025 P HA 0.312 nan 4.420 nan 0.000 0.276 4025 P C 0.994 178.317 177.300 0.037 0.000 1.252 4025 P CA 0.280 63.400 63.100 0.034 0.000 0.802 4025 P CB 1.887 33.594 31.700 0.013 0.000 1.035 4026 G N -0.008 108.804 108.800 0.020 0.000 2.408 4026 G HA2 -0.084 3.873 3.960 -0.004 0.000 0.215 4026 G HA3 -0.084 3.873 3.960 -0.004 0.000 0.215 4026 G C 0.287 175.183 174.900 -0.007 0.000 1.156 4026 G CA 0.446 45.553 45.100 0.010 0.000 0.793 4026 G HN 0.534 nan 8.290 nan 0.000 0.535 4027 D N 0.159 120.552 120.400 -0.012 0.000 2.280 4027 D HA 0.308 4.945 4.640 -0.004 0.000 0.243 4027 D C -1.402 174.888 176.300 -0.017 0.000 1.129 4027 D CA -2.513 51.472 54.000 -0.025 0.000 0.848 4027 D CB 1.950 42.732 40.800 -0.029 0.000 1.107 4027 D HN -0.084 nan 8.370 nan 0.000 0.471 4028 P HA -0.140 nan 4.420 nan 0.000 0.217 4028 P C 0.505 177.805 177.300 -0.000 0.000 1.148 4028 P CA 1.210 64.312 63.100 0.003 0.000 0.828 4028 P CB 0.246 31.941 31.700 -0.009 0.000 0.783 4029 E N -0.995 119.193 120.200 -0.019 0.000 2.347 4029 E HA -0.106 4.242 4.350 -0.004 0.000 0.196 4029 E C 2.055 178.619 176.600 -0.059 0.000 1.008 4029 E CA 0.347 56.729 56.400 -0.029 0.000 0.852 4029 E CB -0.313 29.369 29.700 -0.028 0.000 0.783 4029 E HN 0.187 nan 8.360 nan 0.000 0.505 4030 R N 0.540 121.005 120.500 -0.058 0.000 2.276 4030 R HA -0.003 4.335 4.340 -0.004 0.000 0.196 4030 R C 1.790 178.015 176.300 -0.126 0.000 0.961 4030 R CA 0.171 56.224 56.100 -0.078 0.000 1.024 4030 R CB 0.239 30.509 30.300 -0.049 0.000 0.940 4030 R HN -0.003 nan 8.270 nan 0.000 0.480 4031 V N 1.014 120.853 119.914 -0.125 0.000 2.261 4031 V HA -0.269 3.849 4.120 -0.004 0.000 0.246 4031 V C 2.206 178.013 176.094 -0.478 0.000 1.047 4031 V CA 2.299 64.490 62.300 -0.182 0.000 1.015 4031 V CB -0.503 31.297 31.823 -0.039 0.000 0.642 4031 V HN 0.474 nan 8.190 nan 0.000 0.446 4032 E N 0.205 120.001 120.200 -0.674 0.000 2.118 4032 E HA -0.268 4.079 4.350 -0.004 0.000 0.195 4032 E C 2.225 178.447 176.600 -0.630 0.000 0.992 4032 E CA 1.461 57.202 56.400 -1.099 0.000 0.804 4032 E CB -0.046 29.201 29.700 -0.756 0.000 0.741 4032 E HN 0.604 nan 8.360 nan 0.000 0.458 4033 K N 0.063 120.250 120.400 -0.355 0.000 2.057 4033 K HA -0.108 4.210 4.320 -0.004 0.000 0.206 4033 K C 2.203 178.686 176.600 -0.195 0.000 1.050 4033 K CA 1.372 57.524 56.287 -0.224 0.000 0.935 4033 K CB -0.091 32.324 32.500 -0.142 0.000 0.715 4033 K HN 0.226 nan 8.250 nan 0.000 0.439 4034 I N 1.092 121.547 120.570 -0.191 0.000 2.252 4034 I HA -0.232 3.936 4.170 -0.004 0.000 0.245 4034 I C 2.472 178.504 176.117 -0.142 0.000 1.102 4034 I CA 0.979 62.199 61.300 -0.134 0.000 1.385 4034 I CB -0.334 37.608 38.000 -0.098 0.000 1.064 4034 I HN 0.119 nan 8.210 nan 0.000 0.414 4035 A N 0.697 123.385 122.820 -0.220 0.000 2.019 4035 A HA -0.130 4.188 4.320 -0.004 0.000 0.219 4035 A C 2.421 179.928 177.584 -0.128 0.000 1.164 4035 A CA 1.678 53.620 52.037 -0.159 0.000 0.644 4035 A CB -0.711 18.156 19.000 -0.220 0.000 0.805 4035 A HN 0.439 nan 8.150 nan 0.000 0.449 4036 A N -1.172 121.535 122.820 -0.188 0.000 2.168 4036 A HA 0.188 4.506 4.320 -0.004 0.000 0.215 4036 A C 1.630 179.173 177.584 -0.068 0.000 1.152 4036 A CA 0.973 52.938 52.037 -0.119 0.000 0.716 4036 A CB -0.328 18.588 19.000 -0.141 0.000 0.794 4036 A HN 0.367 nan 8.150 nan 0.000 0.465 4037 L N -1.044 120.137 121.223 -0.069 0.000 2.554 4037 L HA 0.221 4.559 4.340 -0.004 0.000 0.226 4037 L C 1.043 177.894 176.870 -0.031 0.000 1.137 4037 L CA 0.906 55.717 54.840 -0.048 0.000 0.863 4037 L CB -0.491 41.537 42.059 -0.052 0.000 0.985 4037 L HN 0.397 nan 8.230 nan 0.000 0.451 4038 M N -2.126 117.460 119.600 -0.022 0.000 2.826 4038 M HA 0.317 4.795 4.480 -0.004 0.000 0.288 4038 M C -0.699 175.607 176.300 0.011 0.000 1.141 4038 M CA -0.870 54.427 55.300 -0.004 0.000 0.816 4038 M CB 1.135 33.736 32.600 0.003 0.000 1.704 4038 M HN -0.251 nan 8.290 nan 0.000 0.497 4039 D N 1.575 121.986 120.400 0.018 0.000 2.175 4039 D HA 0.205 4.842 4.640 -0.004 0.000 0.248 4039 D C -0.466 175.860 176.300 0.043 0.000 1.047 4039 D CA -0.017 53.998 54.000 0.025 0.000 0.883 4039 D CB 1.048 41.858 40.800 0.015 0.000 1.180 4039 D HN 0.390 nan 8.370 nan 0.000 0.438 4040 K N -0.233 120.196 120.400 0.049 0.000 3.148 4040 K HA -0.119 4.199 4.320 -0.004 0.000 0.267 4040 K C -2.349 174.309 176.600 0.097 0.000 0.996 4040 K CA 0.195 56.518 56.287 0.060 0.000 0.737 4040 K CB -2.050 30.473 32.500 0.038 0.000 1.308 4040 K HN 0.449 nan 8.250 nan 0.000 0.470 4041 P HA 0.246 nan 4.420 nan 0.000 0.271 4041 P C -0.183 177.305 177.300 0.313 0.000 1.218 4041 P CA -0.260 63.010 63.100 0.284 0.000 0.780 4041 P CB 1.421 33.320 31.700 0.332 0.000 0.901 4042 V N 2.365 122.405 119.914 0.209 0.000 2.888 4042 V HA 0.317 4.435 4.120 -0.004 0.000 0.309 4042 V C -0.372 175.289 176.094 -0.721 0.000 1.114 4042 V CA -1.136 61.039 62.300 -0.210 0.000 0.940 4042 V CB 2.201 33.941 31.823 -0.137 0.000 1.021 4042 V HN 0.556 nan 8.190 nan 0.000 0.426 4043 K N 4.648 124.164 120.400 -1.473 0.000 2.350 4043 K HA 0.387 4.704 4.320 -0.004 0.000 0.279 4043 K C 0.165 176.359 176.600 -0.677 0.000 1.027 4043 K CA -0.166 55.125 56.287 -1.661 0.000 0.969 4043 K CB 1.043 32.689 32.500 -1.423 0.000 0.954 4043 K HN 0.763 nan 8.250 nan 0.000 0.474 4044 L N 2.426 123.382 121.223 -0.446 0.000 2.347 4044 L HA 0.352 4.689 4.340 -0.004 0.000 0.196 4044 L C 0.447 177.237 176.870 -0.133 0.000 1.072 4044 L CA 0.119 54.840 54.840 -0.198 0.000 0.817 4044 L CB 0.327 42.337 42.059 -0.082 0.000 1.029 4044 L HN 0.754 nan 8.230 nan 0.000 0.478 4045 A N -1.035 121.724 122.820 -0.101 0.000 2.601 4045 A HA 0.629 4.946 4.320 -0.004 0.000 0.291 4045 A C -1.241 176.291 177.584 -0.087 0.000 1.075 4045 A CA -0.287 51.707 52.037 -0.073 0.000 0.671 4045 A CB 1.741 20.791 19.000 0.083 0.000 1.277 4045 A HN -0.122 nan 8.150 nan 0.000 0.417 4046 S N 0.686 116.219 115.700 -0.278 0.000 2.750 4046 S HA 0.661 5.128 4.470 -0.004 0.000 0.276 4046 S C -1.683 172.640 174.600 -0.461 0.000 1.165 4046 S CA -0.490 57.590 58.200 -0.198 0.000 1.047 4046 S CB 0.384 63.520 63.200 -0.107 0.000 1.056 4046 S HN 0.723 nan 8.310 nan 0.000 0.481 4047 H N 3.584 122.726 119.070 0.120 0.000 2.759 4047 H HA 0.528 5.081 4.556 -0.004 0.000 0.354 4047 H C 0.546 175.963 175.328 0.147 0.000 1.074 4047 H CA -0.509 55.611 56.048 0.119 0.000 1.226 4047 H CB 1.558 31.395 29.762 0.124 0.000 1.648 4047 H HN 0.775 nan 8.280 nan 0.000 0.529 4048 R N 0.525 121.124 120.500 0.165 0.000 3.750 4048 R HA -0.229 4.109 4.340 -0.004 0.000 0.495 4048 R C 1.037 177.261 176.300 -0.127 0.000 0.241 4048 R CA 1.856 57.971 56.100 0.024 0.000 1.551 4048 R CB -0.735 29.602 30.300 0.062 0.000 0.956 4048 R HN 0.775 nan 8.270 nan 0.000 0.584 4049 E N 1.844 121.785 120.200 -0.431 0.000 2.445 4049 E HA 0.010 4.358 4.350 -0.004 0.000 0.189 4049 E C -0.313 176.007 176.600 -0.467 0.000 1.069 4049 E CA 0.601 56.720 56.400 -0.468 0.000 0.871 4049 E CB 0.094 29.483 29.700 -0.519 0.000 0.991 4049 E HN 0.295 nan 8.360 nan 0.000 0.481 4050 F N 1.576 121.569 119.950 0.072 0.000 2.293 4050 F HA 0.318 4.843 4.527 -0.004 0.000 0.370 4050 F C 0.163 176.017 175.800 0.090 0.000 1.090 4050 F CA -0.636 57.416 58.000 0.087 0.000 1.133 4050 F CB 1.507 40.574 39.000 0.113 0.000 1.360 4050 F HN -0.323 nan 8.300 nan 0.000 0.489 4051 T N 2.160 116.848 114.554 0.224 0.000 2.771 4051 T HA 0.562 4.910 4.350 -0.004 0.000 0.281 4051 T C -0.267 174.587 174.700 0.256 0.000 0.982 4051 T CA -0.731 61.490 62.100 0.202 0.000 0.978 4051 T CB 1.089 70.062 68.868 0.174 0.000 0.930 4051 T HN 0.520 nan 8.240 nan 0.000 0.447 4052 S N 2.202 118.052 115.700 0.249 0.000 2.526 4052 S HA 0.799 5.266 4.470 -0.004 0.000 0.293 4052 S C -1.616 173.150 174.600 0.276 0.000 1.092 4052 S CA -0.996 57.355 58.200 0.251 0.000 0.980 4052 S CB 1.314 64.609 63.200 0.159 0.000 1.048 4052 S HN 0.661 nan 8.310 nan 0.000 0.483 4053 W N 0.961 122.277 121.300 0.027 0.000 2.962 4053 W HA 0.685 5.343 4.660 -0.004 0.000 0.341 4053 W C 0.066 176.591 176.519 0.010 0.000 1.155 4053 W CA -0.791 56.563 57.345 0.014 0.000 1.165 4053 W CB 1.927 31.393 29.460 0.009 0.000 1.435 4053 W HN 0.803 nan 8.180 nan 0.000 0.546 4054 R N 1.481 122.106 120.500 0.209 0.000 2.740 4054 R HA 0.904 5.241 4.340 -0.004 0.000 0.282 4054 R C -0.832 175.560 176.300 0.155 0.000 0.969 4054 R CA -0.411 55.768 56.100 0.132 0.000 0.918 4054 R CB 1.661 31.992 30.300 0.052 0.000 1.175 4054 R HN 0.632 nan 8.270 nan 0.000 0.464 4055 A N 2.649 125.533 122.820 0.107 0.000 2.533 4055 A HA 0.512 4.830 4.320 -0.004 0.000 0.293 4055 A C -1.613 175.999 177.584 0.047 0.000 1.228 4055 A CA -0.798 51.293 52.037 0.090 0.000 0.689 4055 A CB 1.662 20.718 19.000 0.095 0.000 1.303 4055 A HN 0.727 nan 8.150 nan 0.000 0.444 4056 E N -0.451 119.771 120.200 0.035 0.000 2.187 4056 E HA 0.539 4.887 4.350 -0.004 0.000 0.268 4056 E C -1.758 174.848 176.600 0.010 0.000 0.896 4056 E CA -0.560 55.851 56.400 0.018 0.000 0.766 4056 E CB 2.384 32.094 29.700 0.016 0.000 1.142 4056 E HN 0.380 nan 8.360 nan 0.000 0.408 4057 L N 3.674 124.898 121.223 0.001 0.000 2.343 4057 L HA 0.334 4.672 4.340 -0.004 0.000 0.278 4057 L C -0.806 176.059 176.870 -0.008 0.000 0.996 4057 L CA -0.167 54.669 54.840 -0.006 0.000 0.831 4057 L CB 1.010 43.062 42.059 -0.011 0.000 1.232 4057 L HN 0.501 nan 8.230 nan 0.000 0.413 4058 D N 4.538 124.934 120.400 -0.008 0.000 2.737 4058 D HA -0.217 4.421 4.640 -0.004 0.000 0.233 4058 D C 1.129 177.426 176.300 -0.006 0.000 1.155 4058 D CA 1.519 55.514 54.000 -0.008 0.000 0.667 4058 D CB -0.977 39.817 40.800 -0.010 0.000 1.060 4058 D HN 1.203 nan 8.370 nan 0.000 0.427 4059 G N -0.876 107.922 108.800 -0.003 0.000 2.176 4059 G HA2 -0.358 3.600 3.960 -0.004 0.000 0.253 4059 G HA3 -0.358 3.600 3.960 -0.004 0.000 0.253 4059 G C 0.281 175.180 174.900 -0.002 0.000 0.979 4059 G CA 0.668 45.767 45.100 -0.002 0.000 0.641 4059 G HN 0.479 nan 8.290 nan 0.000 0.530 4060 K N 0.591 120.989 120.400 -0.004 0.000 2.221 4060 K HA 0.728 5.046 4.320 -0.004 0.000 0.258 4060 K C 0.536 177.133 176.600 -0.005 0.000 0.944 4060 K CA -0.080 56.203 56.287 -0.007 0.000 0.823 4060 K CB 1.843 34.336 32.500 -0.011 0.000 1.113 4060 K HN 0.521 nan 8.250 nan 0.000 0.431 4061 A N 2.224 125.042 122.820 -0.005 0.000 2.511 4061 A HA 0.333 4.650 4.320 -0.004 0.000 0.242 4061 A C -0.366 177.214 177.584 -0.008 0.000 1.069 4061 A CA -0.075 51.961 52.037 -0.001 0.000 0.763 4061 A CB 0.219 19.218 19.000 -0.002 0.000 1.001 4061 A HN 0.422 nan 8.150 nan 0.000 0.498 4062 V N 3.867 123.782 119.914 0.002 0.000 2.841 4062 V HA 0.364 4.482 4.120 -0.004 0.000 0.310 4062 V C -0.486 175.618 176.094 0.016 0.000 1.090 4062 V CA -0.690 61.606 62.300 -0.007 0.000 0.930 4062 V CB 1.940 33.758 31.823 -0.008 0.000 1.014 4062 V HN 0.762 nan 8.190 nan 0.000 0.425 4063 I N 3.542 124.115 120.570 0.004 0.000 2.437 4063 I HA 0.526 4.694 4.170 -0.004 0.000 0.298 4063 I C -0.306 175.844 176.117 0.054 0.000 0.984 4063 I CA -0.494 60.830 61.300 0.039 0.000 1.214 4063 I CB 1.899 39.913 38.000 0.023 0.000 1.365 4063 I HN 0.271 nan 8.210 nan 0.000 0.469 4064 V N 5.128 125.105 119.914 0.105 0.000 2.487 4064 V HA 0.439 4.557 4.120 -0.004 0.000 0.298 4064 V C -0.453 175.728 176.094 0.145 0.000 1.028 4064 V CA -0.492 61.867 62.300 0.098 0.000 0.860 4064 V CB 2.080 33.942 31.823 0.065 0.000 0.991 4064 V HN 0.905 nan 8.190 nan 0.000 0.427 4065 C N 4.836 124.218 119.300 0.136 0.000 2.701 4065 C HA 0.711 5.168 4.460 -0.004 0.000 0.336 4065 C C 0.459 175.553 174.990 0.173 0.000 1.123 4065 C CA -0.345 58.777 59.018 0.174 0.000 1.326 4065 C CB 1.207 29.052 27.740 0.175 0.000 1.833 4065 C HN 1.058 nan 8.230 nan 0.000 0.473 4066 S N 3.181 118.992 115.700 0.184 0.000 2.592 4066 S HA 0.422 4.890 4.470 -0.004 0.000 0.271 4066 S C 0.900 175.636 174.600 0.227 0.000 1.326 4066 S CA 0.385 58.674 58.200 0.147 0.000 1.024 4066 S CB 1.357 64.608 63.200 0.085 0.000 0.921 4066 S HN 1.065 nan 8.310 nan 0.000 0.527 4067 T N -1.767 112.878 114.554 0.152 0.000 2.990 4067 T HA 0.527 4.874 4.350 -0.004 0.000 0.250 4067 T C 1.159 175.896 174.700 0.062 0.000 1.041 4067 T CA 0.315 62.532 62.100 0.195 0.000 1.010 4067 T CB -0.870 68.070 68.868 0.119 0.000 1.003 4067 T HN 1.951 nan 8.240 nan 0.000 0.499 4068 G N 1.457 110.228 108.800 -0.049 0.000 2.828 4068 G HA2 -0.110 3.847 3.960 -0.004 0.000 0.463 4068 G HA3 -0.110 3.847 3.960 -0.004 0.000 0.463 4068 G C -0.624 174.247 174.900 -0.049 0.000 1.394 4068 G CA -0.530 44.501 45.100 -0.115 0.000 0.862 4068 G HN 0.631 nan 8.290 nan 0.000 0.540 4069 I N 2.093 122.628 120.570 -0.057 0.000 2.395 4069 I HA 0.529 4.697 4.170 -0.004 0.000 0.289 4069 I C 1.108 177.214 176.117 -0.018 0.000 1.023 4069 I CA 1.109 62.390 61.300 -0.032 0.000 1.350 4069 I CB 0.703 38.678 38.000 -0.041 0.000 1.409 4069 I HN 1.987 nan 8.210 nan 0.000 0.507 4070 G N 3.863 112.661 108.800 -0.003 0.000 2.629 4070 G HA2 -0.081 3.876 3.960 -0.004 0.000 0.686 4070 G HA3 -0.081 3.876 3.960 -0.004 0.000 0.686 4070 G C 0.519 175.422 174.900 0.005 0.000 1.232 4070 G CA -0.472 44.629 45.100 0.001 0.000 0.803 4070 G HN 0.914 nan 8.290 nan 0.000 0.638 4071 G N 0.260 109.061 108.800 0.002 0.000 2.442 4071 G HA2 0.064 4.021 3.960 -0.004 0.000 0.219 4071 G HA3 0.064 4.021 3.960 -0.004 0.000 0.219 4071 G C 0.098 175.003 174.900 0.008 0.000 1.141 4071 G CA 2.154 47.254 45.100 0.000 0.000 0.763 4071 G HN 0.673 nan 8.290 nan 0.000 0.554 4072 P HA -0.067 nan 4.420 nan 0.000 0.215 4072 P C 2.315 179.643 177.300 0.047 0.000 1.157 4072 P CA 1.739 64.844 63.100 0.007 0.000 0.863 4072 P CB -0.090 31.608 31.700 -0.003 0.000 0.787 4073 S N -1.645 114.094 115.700 0.064 0.000 2.382 4073 S HA -0.134 4.333 4.470 -0.004 0.000 0.228 4073 S C 1.899 176.625 174.600 0.211 0.000 1.027 4073 S CA 1.952 60.248 58.200 0.160 0.000 0.991 4073 S CB -1.321 61.909 63.200 0.050 0.000 0.823 4073 S HN 0.132 nan 8.310 nan 0.000 0.469 4074 T N 1.704 116.319 114.554 0.102 0.000 2.720 4074 T HA -0.119 4.229 4.350 -0.004 0.000 0.268 4074 T C 2.201 176.898 174.700 -0.006 0.000 1.037 4074 T CA 1.728 63.862 62.100 0.057 0.000 1.144 4074 T CB -0.613 68.256 68.868 0.003 0.000 0.864 4074 T HN 0.723 nan 8.240 nan 0.000 0.444 4075 S N 1.240 116.941 115.700 0.002 0.000 2.399 4075 S HA -0.043 4.424 4.470 -0.004 0.000 0.231 4075 S C 2.065 176.665 174.600 -0.001 0.000 1.022 4075 S CA 0.799 59.001 58.200 0.002 0.000 0.983 4075 S CB -0.755 62.542 63.200 0.162 0.000 0.803 4075 S HN 0.506 nan 8.310 nan 0.000 0.480 4076 I N 2.126 122.687 120.570 -0.015 0.000 2.202 4076 I HA -0.099 4.068 4.170 -0.004 0.000 0.242 4076 I C 3.119 179.115 176.117 -0.202 0.000 1.091 4076 I CA 1.138 62.364 61.300 -0.124 0.000 1.368 4076 I CB -0.692 37.151 38.000 -0.263 0.000 1.058 4076 I HN 0.432 nan 8.210 nan 0.000 0.410 4077 A N 0.390 123.093 122.820 -0.195 0.000 1.877 4077 A HA -0.151 4.167 4.320 -0.004 0.000 0.216 4077 A C 2.416 179.962 177.584 -0.062 0.000 1.186 4077 A CA 1.788 53.717 52.037 -0.181 0.000 0.620 4077 A CB -0.977 18.050 19.000 0.045 0.000 0.822 4077 A HN 0.240 nan 8.150 nan 0.000 0.443 4078 V N 0.204 120.044 119.914 -0.122 0.000 2.295 4078 V HA -0.242 3.876 4.120 -0.004 0.000 0.246 4078 V C 2.625 178.629 176.094 -0.150 0.000 1.049 4078 V CA 2.435 64.559 62.300 -0.293 0.000 1.024 4078 V CB -0.759 30.700 31.823 -0.606 0.000 0.648 4078 V HN 0.770 nan 8.190 nan 0.000 0.447 4079 E N 0.952 121.093 120.200 -0.097 0.000 2.058 4079 E HA -0.247 4.101 4.350 -0.004 0.000 0.194 4079 E C 2.064 178.686 176.600 0.036 0.000 0.997 4079 E CA 2.004 58.398 56.400 -0.010 0.000 0.801 4079 E CB -0.289 29.437 29.700 0.043 0.000 0.746 4079 E HN 0.687 nan 8.360 nan 0.000 0.450 4080 E N -0.170 120.041 120.200 0.018 0.000 2.152 4080 E HA -0.073 4.275 4.350 -0.004 0.000 0.192 4080 E C 2.261 178.899 176.600 0.063 0.000 0.983 4080 E CA 0.815 57.236 56.400 0.034 0.000 0.818 4080 E CB -0.097 29.604 29.700 0.001 0.000 0.758 4080 E HN 0.301 nan 8.360 nan 0.000 0.467 4081 L N 0.743 122.029 121.223 0.105 0.000 2.083 4081 L HA -0.178 4.159 4.340 -0.004 0.000 0.209 4081 L C 2.591 179.574 176.870 0.189 0.000 1.083 4081 L CA 0.992 55.933 54.840 0.169 0.000 0.752 4081 L CB -0.447 41.799 42.059 0.312 0.000 0.899 4081 L HN 0.142 nan 8.230 nan 0.000 0.433 4082 A N -0.420 122.553 122.820 0.255 0.000 1.902 4082 A HA -0.258 4.060 4.320 -0.004 0.000 0.217 4082 A C 2.214 179.862 177.584 0.107 0.000 1.181 4082 A CA 1.566 53.728 52.037 0.209 0.000 0.623 4082 A CB -0.489 18.620 19.000 0.182 0.000 0.818 4082 A HN 0.478 nan 8.150 nan 0.000 0.443 4083 Q N -0.616 119.235 119.800 0.084 0.000 2.181 4083 Q HA -0.096 4.241 4.340 -0.004 0.000 0.205 4083 Q C 1.839 177.867 176.000 0.047 0.000 0.980 4083 Q CA 1.353 57.191 55.803 0.058 0.000 0.862 4083 Q CB -0.309 28.461 28.738 0.053 0.000 0.905 4083 Q HN 0.679 nan 8.270 nan 0.000 0.429 4084 L N -1.478 119.774 121.223 0.049 0.000 2.395 4084 L HA 0.044 4.382 4.340 -0.004 0.000 0.218 4084 L C 1.311 178.193 176.870 0.021 0.000 1.130 4084 L CA 0.731 55.590 54.840 0.032 0.000 0.826 4084 L CB 0.194 42.272 42.059 0.031 0.000 0.941 4084 L HN 0.460 nan 8.230 nan 0.000 0.451 4085 G N -0.905 107.910 108.800 0.025 0.000 2.227 4085 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.168 4085 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.168 4085 G C 0.181 175.068 174.900 -0.022 0.000 1.006 4085 G CA -0.729 44.375 45.100 0.007 0.000 0.684 4085 G HN 0.009 nan 8.290 nan 0.000 0.489 4086 I N 1.317 121.863 120.570 -0.040 0.000 2.556 4086 I HA 0.356 4.524 4.170 -0.004 0.000 0.284 4086 I C 1.266 177.286 176.117 -0.160 0.000 1.114 4086 I CA 0.138 61.324 61.300 -0.189 0.000 1.418 4086 I CB 1.096 38.869 38.000 -0.377 0.000 1.394 4086 I HN 0.076 nan 8.210 nan 0.000 0.552 4087 R N 2.878 123.255 120.500 -0.206 0.000 2.469 4087 R HA 0.200 4.538 4.340 -0.004 0.000 0.250 4087 R C -0.183 176.073 176.300 -0.074 0.000 0.909 4087 R CA 0.222 56.288 56.100 -0.058 0.000 1.050 4087 R CB 0.509 30.799 30.300 -0.017 0.000 1.256 4087 R HN 0.532 nan 8.270 nan 0.000 0.550 4088 T N 1.172 115.553 114.554 -0.290 0.000 2.848 4088 T HA 0.598 4.946 4.350 -0.004 0.000 0.285 4088 T C -0.985 173.461 174.700 -0.424 0.000 0.995 4088 T CA -0.293 61.696 62.100 -0.185 0.000 0.970 4088 T CB 1.372 70.178 68.868 -0.104 0.000 0.976 4088 T HN -0.159 nan 8.240 nan 0.000 0.441 4089 F N 2.438 122.384 119.950 -0.005 0.000 2.518 4089 F HA 0.579 5.104 4.527 -0.004 0.000 0.323 4089 F C -0.322 175.474 175.800 -0.007 0.000 1.129 4089 F CA -1.054 56.943 58.000 -0.006 0.000 0.920 4089 F CB 1.438 40.430 39.000 -0.013 0.000 1.160 4089 F HN 0.200 nan 8.300 nan 0.000 0.440 4090 L N 4.151 125.452 121.223 0.130 0.000 2.316 4090 L HA 0.515 4.852 4.340 -0.004 0.000 0.280 4090 L C -0.082 176.835 176.870 0.079 0.000 1.006 4090 L CA -0.693 54.194 54.840 0.078 0.000 0.836 4090 L CB 1.740 43.815 42.059 0.027 0.000 1.221 4090 L HN 0.596 nan 8.230 nan 0.000 0.418 4091 R N 3.214 123.756 120.500 0.070 0.000 2.340 4091 R HA 0.491 4.828 4.340 -0.004 0.000 0.300 4091 R C -0.912 175.408 176.300 0.033 0.000 1.069 4091 R CA -0.485 55.647 56.100 0.053 0.000 0.984 4091 R CB 1.105 31.429 30.300 0.041 0.000 1.003 4091 R HN 0.539 nan 8.270 nan 0.000 0.459 4092 I N 3.933 124.521 120.570 0.029 0.000 2.418 4092 I HA 0.578 4.745 4.170 -0.004 0.000 0.287 4092 I C -0.666 175.463 176.117 0.018 0.000 1.008 4092 I CA -0.100 61.211 61.300 0.018 0.000 1.104 4092 I CB 1.729 39.734 38.000 0.009 0.000 1.264 4092 I HN 0.733 nan 8.210 nan 0.000 0.438 4093 G N 4.118 112.929 108.800 0.020 0.000 2.818 4093 G HA2 0.724 4.681 3.960 -0.004 0.000 0.286 4093 G HA3 0.724 4.681 3.960 -0.004 0.000 0.286 4093 G C -1.103 173.811 174.900 0.024 0.000 1.364 4093 G CA -0.429 44.684 45.100 0.021 0.000 0.938 4093 G HN 0.641 nan 8.290 nan 0.000 0.490 4094 T N -2.714 111.857 114.554 0.027 0.000 2.918 4094 T HA 0.752 5.100 4.350 -0.004 0.000 0.286 4094 T C -0.374 174.350 174.700 0.040 0.000 1.026 4094 T CA -0.702 61.417 62.100 0.032 0.000 1.031 4094 T CB 2.071 70.957 68.868 0.031 0.000 1.046 4094 T HN 0.813 nan 8.240 nan 0.000 0.479 4095 T N -0.244 114.334 114.554 0.040 0.000 2.821 4095 T HA 0.665 5.013 4.350 -0.004 0.000 0.306 4095 T C -0.700 174.021 174.700 0.036 0.000 1.313 4095 T CA -0.448 61.676 62.100 0.040 0.000 1.012 4095 T CB 1.408 70.294 68.868 0.030 0.000 1.298 4095 T HN 1.157 nan 8.240 nan 0.000 0.502 4096 G N 1.414 110.235 108.800 0.035 0.000 2.370 4096 G HA2 0.660 4.618 3.960 -0.004 0.000 0.317 4096 G HA3 0.660 4.618 3.960 -0.004 0.000 0.317 4096 G C -0.097 174.818 174.900 0.025 0.000 1.162 4096 G CA -0.185 44.932 45.100 0.028 0.000 0.922 4096 G HN 0.953 nan 8.290 nan 0.000 0.454 4097 A N 2.203 125.025 122.820 0.002 0.000 2.322 4097 A HA 0.614 4.932 4.320 -0.004 0.000 0.269 4097 A C 1.051 178.618 177.584 -0.030 0.000 1.094 4097 A CA -0.542 51.477 52.037 -0.030 0.000 0.807 4097 A CB 0.403 19.377 19.000 -0.043 0.000 1.047 4097 A HN 1.268 nan 8.150 nan 0.000 0.487 4098 I N -2.439 118.092 120.570 -0.065 0.000 4.240 4098 I HA 0.251 4.419 4.170 -0.004 0.000 0.331 4098 I C -0.296 175.786 176.117 -0.059 0.000 1.381 4098 I CA -0.276 60.995 61.300 -0.047 0.000 1.136 4098 I CB 0.233 38.189 38.000 -0.075 0.000 1.137 4098 I HN 0.318 nan 8.210 nan 0.000 0.411 4099 Q N 2.207 121.956 119.800 -0.084 0.000 2.271 4099 Q HA 0.375 4.712 4.340 -0.004 0.000 0.258 4099 Q C -1.919 174.006 176.000 -0.126 0.000 0.936 4099 Q CA -1.924 53.820 55.803 -0.098 0.000 0.909 4099 Q CB 1.894 30.567 28.738 -0.109 0.000 1.253 4099 Q HN 0.006 nan 8.270 nan 0.000 0.440 4100 P HA -0.124 nan 4.420 nan 0.000 0.218 4100 P C 0.232 177.357 177.300 -0.292 0.000 1.148 4100 P CA 1.462 64.399 63.100 -0.273 0.000 0.822 4100 P CB 0.208 31.649 31.700 -0.432 0.000 0.784 4101 H N -2.117 116.920 119.070 -0.054 0.000 2.517 4101 H HA 0.248 4.802 4.556 -0.004 0.000 0.282 4101 H C 0.444 175.723 175.328 -0.082 0.000 1.023 4101 H CA -0.374 55.648 56.048 -0.044 0.000 1.169 4101 H CB -0.319 29.430 29.762 -0.021 0.000 1.454 4101 H HN 0.111 nan 8.280 nan 0.000 0.556 4102 I N 2.088 122.614 120.570 -0.073 0.000 2.312 4102 I HA 0.097 4.264 4.170 -0.004 0.000 0.290 4102 I C -0.308 175.804 176.117 -0.008 0.000 1.008 4102 I CA -0.616 60.605 61.300 -0.133 0.000 1.226 4102 I CB 0.723 38.557 38.000 -0.275 0.000 1.371 4102 I HN 0.255 nan 8.210 nan 0.000 0.468 4103 N N 5.074 123.814 118.700 0.065 0.000 2.489 4103 N HA 0.318 5.055 4.740 -0.004 0.000 0.284 4103 N C -0.407 175.123 175.510 0.035 0.000 1.158 4103 N CA -0.580 52.498 53.050 0.046 0.000 0.965 4103 N CB 1.959 40.479 38.487 0.056 0.000 1.195 4103 N HN 0.150 nan 8.380 nan 0.000 0.506 4104 V N 0.821 120.746 119.914 0.017 0.000 2.617 4104 V HA 0.224 4.342 4.120 -0.004 0.000 0.304 4104 V C 1.527 177.618 176.094 -0.005 0.000 1.040 4104 V CA 1.401 63.706 62.300 0.009 0.000 1.149 4104 V CB 0.124 31.950 31.823 0.005 0.000 0.914 4104 V HN 1.055 nan 8.190 nan 0.000 0.487 4105 G N 3.735 112.526 108.800 -0.014 0.000 2.232 4105 G HA2 -0.184 3.773 3.960 -0.004 0.000 0.226 4105 G HA3 -0.184 3.773 3.960 -0.004 0.000 0.226 4105 G C -0.032 174.831 174.900 -0.062 0.000 0.996 4105 G CA 0.016 45.080 45.100 -0.060 0.000 0.626 4105 G HN 0.674 nan 8.290 nan 0.000 0.509 4106 D N 0.253 120.657 120.400 0.008 0.000 2.368 4106 D HA 0.481 5.118 4.640 -0.004 0.000 0.240 4106 D C 0.554 176.895 176.300 0.069 0.000 1.169 4106 D CA 0.176 54.209 54.000 0.055 0.000 0.906 4106 D CB 1.578 42.486 40.800 0.181 0.000 1.187 4106 D HN 0.258 nan 8.370 nan 0.000 0.435 4107 V N 1.990 121.951 119.914 0.077 0.000 2.459 4107 V HA 0.369 4.487 4.120 -0.004 0.000 0.295 4107 V C -0.019 176.128 176.094 0.088 0.000 1.029 4107 V CA -0.770 61.579 62.300 0.082 0.000 0.874 4107 V CB 1.341 33.217 31.823 0.089 0.000 0.985 4107 V HN 0.273 nan 8.190 nan 0.000 0.438 4108 L N 5.037 126.307 121.223 0.079 0.000 2.313 4108 L HA 0.655 4.993 4.340 -0.004 0.000 0.283 4108 L C -0.712 176.183 176.870 0.042 0.000 1.013 4108 L CA -0.799 54.088 54.840 0.077 0.000 0.816 4108 L CB 1.914 44.010 42.059 0.062 0.000 1.236 4108 L HN 0.326 nan 8.230 nan 0.000 0.419 4109 V N 1.773 121.708 119.914 0.034 0.000 2.398 4109 V HA 0.334 4.451 4.120 -0.004 0.000 0.286 4109 V C 0.236 176.337 176.094 0.011 0.000 1.026 4109 V CA -0.375 61.933 62.300 0.013 0.000 0.868 4109 V CB 1.811 33.633 31.823 -0.002 0.000 0.982 4109 V HN 0.741 nan 8.190 nan 0.000 0.443 4110 T N 3.295 117.852 114.554 0.004 0.000 2.744 4110 T HA 0.234 4.582 4.350 -0.004 0.000 0.291 4110 T C 1.271 175.972 174.700 0.001 0.000 0.957 4110 T CA 0.143 62.242 62.100 -0.001 0.000 1.002 4110 T CB 1.305 70.168 68.868 -0.008 0.000 0.919 4110 T HN 0.963 nan 8.240 nan 0.000 0.468 4111 T N 0.666 115.221 114.554 0.003 0.000 2.937 4111 T HA 0.494 4.842 4.350 -0.004 0.000 0.260 4111 T C 0.725 175.430 174.700 0.008 0.000 1.051 4111 T CA 0.276 62.383 62.100 0.012 0.000 1.141 4111 T CB 0.177 69.057 68.868 0.020 0.000 0.879 4111 T HN 0.751 nan 8.240 nan 0.000 0.459 4112 A N -0.053 122.763 122.820 -0.007 0.000 2.601 4112 A HA 0.686 5.003 4.320 -0.004 0.000 0.291 4112 A C -1.091 176.472 177.584 -0.035 0.000 1.075 4112 A CA -0.846 51.183 52.037 -0.014 0.000 0.671 4112 A CB 1.236 20.226 19.000 -0.017 0.000 1.277 4112 A HN 0.205 nan 8.150 nan 0.000 0.417 4113 S N -0.392 115.285 115.700 -0.038 0.000 2.536 4113 S HA 0.598 5.066 4.470 -0.004 0.000 0.298 4113 S C -0.420 174.124 174.600 -0.093 0.000 1.083 4113 S CA -0.553 57.605 58.200 -0.071 0.000 0.995 4113 S CB 1.714 64.882 63.200 -0.052 0.000 1.058 4113 S HN 0.914 nan 8.310 nan 0.000 0.488 4114 V N 3.130 122.936 119.914 -0.179 0.000 2.521 4114 V HA 0.167 4.285 4.120 -0.004 0.000 0.286 4114 V C 0.571 176.578 176.094 -0.145 0.000 1.034 4114 V CA 0.083 62.240 62.300 -0.239 0.000 1.045 4114 V CB -0.084 31.393 31.823 -0.577 0.000 0.974 4114 V HN 0.693 nan 8.190 nan 0.000 0.480 4115 R N 5.338 125.804 120.500 -0.056 0.000 2.891 4115 R HA 0.341 4.679 4.340 -0.004 0.000 0.248 4115 R C -0.033 176.300 176.300 0.056 0.000 1.439 4115 R CA -0.139 55.969 56.100 0.014 0.000 1.288 4115 R CB 0.066 30.399 30.300 0.055 0.000 1.212 4115 R HN 0.665 nan 8.270 nan 0.000 0.605 4116 L N 2.248 123.507 121.223 0.060 0.000 2.912 4116 L HA 0.149 4.487 4.340 -0.004 0.000 0.240 4116 L C 0.198 177.150 176.870 0.138 0.000 1.262 4116 L CA -0.260 54.681 54.840 0.169 0.000 1.058 4116 L CB -0.635 41.560 42.059 0.226 0.000 1.383 4116 L HN 0.510 nan 8.230 nan 0.000 0.512 4117 D N -1.448 119.010 120.400 0.096 0.000 2.553 4117 D HA 0.317 4.955 4.640 -0.004 0.000 0.249 4117 D C 0.707 177.054 176.300 0.078 0.000 1.062 4117 D CA -0.391 53.651 54.000 0.070 0.000 1.085 4117 D CB 1.935 42.760 40.800 0.042 0.000 1.350 4117 D HN -0.066 nan 8.370 nan 0.000 0.575 4118 G N -1.123 107.705 108.800 0.046 0.000 2.724 4118 G HA2 0.239 4.196 3.960 -0.004 0.000 0.205 4118 G HA3 0.239 4.196 3.960 -0.004 0.000 0.205 4118 G C 1.254 176.138 174.900 -0.026 0.000 1.112 4118 G CA 0.574 45.699 45.100 0.042 0.000 0.793 4118 G HN 0.613 nan 8.290 nan 0.000 0.526 4119 A N 1.704 124.470 122.820 -0.089 0.000 2.015 4119 A HA 0.036 4.354 4.320 -0.004 0.000 0.219 4119 A C 2.649 180.304 177.584 0.118 0.000 1.163 4119 A CA 2.216 54.154 52.037 -0.166 0.000 0.646 4119 A CB -0.596 18.371 19.000 -0.056 0.000 0.806 4119 A HN 0.672 nan 8.150 nan 0.000 0.448 4120 S N 0.281 116.072 115.700 0.152 0.000 2.400 4120 S HA -0.117 4.351 4.470 -0.004 0.000 0.232 4120 S C 1.696 176.445 174.600 0.248 0.000 1.025 4120 S CA 1.474 59.811 58.200 0.227 0.000 0.993 4120 S CB -0.721 62.560 63.200 0.135 0.000 0.808 4120 S HN 0.452 nan 8.310 nan 0.000 0.478 4121 L N 0.749 122.094 121.223 0.203 0.000 2.465 4121 L HA 0.029 4.366 4.340 -0.004 0.000 0.224 4121 L C 2.265 179.230 176.870 0.158 0.000 1.145 4121 L CA 0.955 55.901 54.840 0.178 0.000 0.834 4121 L CB -0.648 41.516 42.059 0.174 0.000 0.944 4121 L HN 0.497 nan 8.230 nan 0.000 0.451 4122 H N -1.786 117.223 119.070 -0.101 0.000 2.547 4122 H HA 0.013 4.567 4.556 -0.004 0.000 0.266 4122 H C 1.204 176.133 175.328 -0.664 0.000 0.988 4122 H CA 0.521 56.352 56.048 -0.363 0.000 1.147 4122 H CB 0.427 29.917 29.762 -0.453 0.000 1.365 4122 H HN 0.340 nan 8.280 nan 0.000 0.589 4123 F N -0.328 119.646 119.950 0.040 0.000 2.667 4123 F HA 0.434 4.958 4.527 -0.004 0.000 0.288 4123 F C 0.819 176.531 175.800 -0.146 0.000 1.086 4123 F CA 0.032 57.996 58.000 -0.060 0.000 1.297 4123 F CB 1.019 39.969 39.000 -0.083 0.000 1.059 4123 F HN -0.041 nan 8.300 nan 0.000 0.624 4124 A N 0.405 123.243 122.820 0.030 0.000 2.589 4124 A HA 0.619 4.937 4.320 -0.004 0.000 0.296 4124 A C -2.817 174.787 177.584 0.034 0.000 1.062 4124 A CA -1.343 50.645 52.037 -0.083 0.000 0.686 4124 A CB 0.670 19.436 19.000 -0.390 0.000 1.282 4124 A HN -0.172 nan 8.150 nan 0.000 0.404 4125 P HA 0.145 nan 4.420 nan 0.000 0.272 4125 P C 0.826 178.206 177.300 0.132 0.000 1.240 4125 P CA -0.255 62.894 63.100 0.082 0.000 0.791 4125 P CB 0.492 32.234 31.700 0.071 0.000 0.978 4126 M N 1.121 120.787 119.600 0.110 0.000 2.267 4126 M HA -0.178 4.300 4.480 -0.004 0.000 0.263 4126 M C 1.492 177.867 176.300 0.125 0.000 1.063 4126 M CA 1.925 57.295 55.300 0.116 0.000 1.090 4126 M CB -1.223 31.431 32.600 0.090 0.000 1.392 4126 M HN 0.289 nan 8.290 nan 0.000 0.422 4127 E N -0.740 119.533 120.200 0.121 0.000 2.204 4127 E HA -0.089 4.259 4.350 -0.004 0.000 0.195 4127 E C 0.257 176.930 176.600 0.121 0.000 0.990 4127 E CA 0.620 57.082 56.400 0.103 0.000 0.821 4127 E CB -0.456 29.297 29.700 0.089 0.000 0.750 4127 E HN 0.513 nan 8.360 nan 0.000 0.477 4128 F N 2.355 122.326 119.950 0.035 0.000 2.495 4128 F HA 0.144 4.668 4.527 -0.004 0.000 0.365 4128 F C -1.949 173.869 175.800 0.031 0.000 1.090 4128 F CA -2.601 55.420 58.000 0.035 0.000 1.235 4128 F CB 0.588 39.615 39.000 0.044 0.000 1.119 4128 F HN -0.112 nan 8.300 nan 0.000 0.562 4129 P HA 0.164 nan 4.420 nan 0.000 0.281 4129 P C -1.317 175.996 177.300 0.022 0.000 1.252 4129 P CA -0.447 62.567 63.100 -0.142 0.000 0.778 4129 P CB 1.333 32.888 31.700 -0.242 0.000 0.895 4130 A N 3.958 126.824 122.820 0.076 0.000 3.037 4130 A HA 0.281 4.599 4.320 -0.004 0.000 0.272 4130 A C 0.209 177.818 177.584 0.042 0.000 1.723 4130 A CA -0.313 51.781 52.037 0.095 0.000 1.413 4130 A CB -0.923 18.114 19.000 0.061 0.000 1.112 4130 A HN 0.468 nan 8.150 nan 0.000 0.606 4131 V N 2.012 121.951 119.914 0.043 0.000 2.547 4131 V HA 0.718 4.835 4.120 -0.004 0.000 0.299 4131 V C 0.610 176.731 176.094 0.044 0.000 1.040 4131 V CA -0.240 62.071 62.300 0.019 0.000 0.913 4131 V CB 1.460 33.270 31.823 -0.020 0.000 0.992 4131 V HN 0.943 nan 8.190 nan 0.000 0.449 4132 A N 4.215 127.058 122.820 0.038 0.000 2.332 4132 A HA 0.387 4.705 4.320 -0.004 0.000 0.258 4132 A C 0.060 177.686 177.584 0.070 0.000 1.087 4132 A CA -0.174 51.891 52.037 0.046 0.000 0.802 4132 A CB 0.142 19.160 19.000 0.030 0.000 1.042 4132 A HN 1.031 nan 8.150 nan 0.000 0.489 4133 D N 0.113 120.558 120.400 0.075 0.000 2.424 4133 D HA 0.102 4.740 4.640 -0.004 0.000 0.244 4133 D C 0.685 177.051 176.300 0.110 0.000 1.134 4133 D CA 0.032 54.092 54.000 0.100 0.000 0.881 4133 D CB 0.151 41.003 40.800 0.086 0.000 1.191 4133 D HN 0.390 nan 8.370 nan 0.000 0.445 4134 F N 4.085 124.044 119.950 0.015 0.000 2.134 4134 F HA -0.114 4.411 4.527 -0.004 0.000 0.299 4134 F C 2.013 177.818 175.800 0.009 0.000 1.097 4134 F CA 1.757 59.762 58.000 0.009 0.000 1.264 4134 F CB -0.299 38.705 39.000 0.006 0.000 1.001 4134 F HN 0.486 nan 8.300 nan 0.000 0.479 4135 A N -0.603 122.220 122.820 0.004 0.000 1.902 4135 A HA -0.191 4.127 4.320 -0.004 0.000 0.217 4135 A C 2.332 179.835 177.584 -0.136 0.000 1.181 4135 A CA 1.718 53.696 52.037 -0.097 0.000 0.623 4135 A CB -1.646 17.372 19.000 0.031 0.000 0.818 4135 A HN 0.568 nan 8.150 nan 0.000 0.443 4136 C N -1.147 118.112 119.300 -0.069 0.000 2.446 4136 C HA -0.061 4.396 4.460 -0.004 0.000 0.277 4136 C C 3.033 177.966 174.990 -0.095 0.000 1.275 4136 C CA 1.503 60.487 59.018 -0.056 0.000 1.727 4136 C CB -1.457 26.281 27.740 -0.005 0.000 2.010 4136 C HN 0.641 nan 8.230 nan 0.000 0.486 4137 T N 0.494 114.974 114.554 -0.124 0.000 2.746 4137 T HA -0.151 4.196 4.350 -0.004 0.000 0.267 4137 T C 1.810 176.386 174.700 -0.206 0.000 1.039 4137 T CA 2.079 64.098 62.100 -0.134 0.000 1.142 4137 T CB -0.488 68.316 68.868 -0.106 0.000 0.866 4137 T HN 0.579 nan 8.240 nan 0.000 0.444 4138 T N 1.995 116.330 114.554 -0.365 0.000 2.746 4138 T HA -0.033 4.315 4.350 -0.004 0.000 0.267 4138 T C 2.410 176.992 174.700 -0.196 0.000 1.039 4138 T CA 1.192 63.074 62.100 -0.363 0.000 1.142 4138 T CB -0.539 67.988 68.868 -0.569 0.000 0.866 4138 T HN 0.436 nan 8.240 nan 0.000 0.444 4139 A N 1.022 123.746 122.820 -0.160 0.000 1.933 4139 A HA 0.016 4.333 4.320 -0.004 0.000 0.218 4139 A C 2.286 179.822 177.584 -0.080 0.000 1.175 4139 A CA 1.194 53.171 52.037 -0.099 0.000 0.628 4139 A CB -0.791 18.163 19.000 -0.076 0.000 0.814 4139 A HN 0.476 nan 8.150 nan 0.000 0.444 4140 L N -0.763 120.413 121.223 -0.078 0.000 2.056 4140 L HA -0.137 4.200 4.340 -0.004 0.000 0.207 4140 L C 2.516 179.352 176.870 -0.056 0.000 1.078 4140 L CA 0.950 55.756 54.840 -0.057 0.000 0.749 4140 L CB -0.501 41.531 42.059 -0.044 0.000 0.901 4140 L HN 0.236 nan 8.230 nan 0.000 0.433 4141 V N -0.203 119.669 119.914 -0.070 0.000 2.358 4141 V HA -0.263 3.855 4.120 -0.004 0.000 0.246 4141 V C 2.347 178.407 176.094 -0.056 0.000 1.047 4141 V CA 1.791 64.055 62.300 -0.060 0.000 1.035 4141 V CB -0.435 31.347 31.823 -0.069 0.000 0.658 4141 V HN 0.445 nan 8.190 nan 0.000 0.452 4142 E N 0.201 120.362 120.200 -0.065 0.000 2.106 4142 E HA -0.154 4.193 4.350 -0.004 0.000 0.192 4142 E C 2.312 178.883 176.600 -0.048 0.000 0.984 4142 E CA 1.211 57.579 56.400 -0.053 0.000 0.806 4142 E CB -0.328 29.338 29.700 -0.057 0.000 0.750 4142 E HN 0.596 nan 8.360 nan 0.000 0.458 4143 A N 1.401 124.190 122.820 -0.052 0.000 1.933 4143 A HA -0.099 4.218 4.320 -0.004 0.000 0.218 4143 A C 2.371 179.922 177.584 -0.055 0.000 1.175 4143 A CA 1.558 53.564 52.037 -0.053 0.000 0.628 4143 A CB -0.554 18.414 19.000 -0.054 0.000 0.814 4143 A HN 0.291 nan 8.150 nan 0.000 0.444 4144 A N -0.193 122.599 122.820 -0.047 0.000 1.972 4144 A HA -0.144 4.173 4.320 -0.004 0.000 0.219 4144 A C 2.086 179.651 177.584 -0.031 0.000 1.169 4144 A CA 1.786 53.800 52.037 -0.037 0.000 0.635 4144 A CB -0.365 18.621 19.000 -0.023 0.000 0.810 4144 A HN 0.551 nan 8.150 nan 0.000 0.446 4145 K N -0.219 120.161 120.400 -0.033 0.000 2.155 4145 K HA -0.024 4.293 4.320 -0.004 0.000 0.203 4145 K C 2.278 178.862 176.600 -0.028 0.000 1.052 4145 K CA 1.319 57.590 56.287 -0.027 0.000 0.948 4145 K CB -0.105 32.378 32.500 -0.027 0.000 0.728 4145 K HN 0.408 nan 8.250 nan 0.000 0.448 4146 S N 0.927 116.605 115.700 -0.036 0.000 2.368 4146 S HA -0.045 4.423 4.470 -0.004 0.000 0.224 4146 S C 1.806 176.378 174.600 -0.045 0.000 1.029 4146 S CA 0.815 58.992 58.200 -0.038 0.000 0.988 4146 S CB -0.041 63.135 63.200 -0.041 0.000 0.838 4146 S HN 0.144 nan 8.310 nan 0.000 0.462 4147 I N 0.804 121.334 120.570 -0.066 0.000 2.500 4147 I HA 0.101 4.269 4.170 -0.004 0.000 0.252 4147 I C 1.378 177.459 176.117 -0.061 0.000 1.142 4147 I CA 0.890 62.128 61.300 -0.103 0.000 1.451 4147 I CB -1.887 35.993 38.000 -0.199 0.000 1.093 4147 I HN 0.398 nan 8.210 nan 0.000 0.430 4148 G N 1.539 110.329 108.800 -0.017 0.000 3.292 4148 G HA2 0.222 4.179 3.960 -0.004 0.000 0.636 4148 G HA3 0.222 4.179 3.960 -0.004 0.000 0.636 4148 G C -0.363 174.628 174.900 0.152 0.000 1.069 4148 G CA -0.155 44.969 45.100 0.041 0.000 0.890 4148 G HN 0.790 nan 8.290 nan 0.000 0.427 4149 A N 1.789 124.685 122.820 0.127 0.000 2.604 4149 A HA 0.924 5.242 4.320 -0.004 0.000 0.295 4149 A C -0.006 177.595 177.584 0.029 0.000 1.067 4149 A CA 0.071 52.220 52.037 0.187 0.000 0.683 4149 A CB 1.293 20.461 19.000 0.279 0.000 1.281 4149 A HN 1.513 nan 8.150 nan 0.000 0.407 4150 T N 2.657 117.198 114.554 -0.022 0.000 2.727 4150 T HA 0.523 4.871 4.350 -0.004 0.000 0.295 4150 T C -0.097 174.503 174.700 -0.167 0.000 0.915 4150 T CA 0.461 62.501 62.100 -0.100 0.000 1.066 4150 T CB 0.073 68.894 68.868 -0.078 0.000 0.891 4150 T HN 0.605 nan 8.240 nan 0.000 0.516 4151 T N 4.532 118.929 114.554 -0.261 0.000 2.841 4151 T HA 0.411 4.758 4.350 -0.004 0.000 0.283 4151 T C -0.585 173.856 174.700 -0.432 0.000 1.000 4151 T CA -0.814 61.149 62.100 -0.228 0.000 0.977 4151 T CB 0.940 69.749 68.868 -0.098 0.000 0.979 4151 T HN 0.530 nan 8.240 nan 0.000 0.446 4152 H N 0.898 119.973 119.070 0.009 0.000 2.538 4152 H HA 0.600 5.154 4.556 -0.004 0.000 0.353 4152 H C -0.963 174.366 175.328 0.001 0.000 1.109 4152 H CA -0.607 55.444 56.048 0.006 0.000 1.192 4152 H CB 1.931 31.697 29.762 0.007 0.000 1.555 4152 H HN 0.270 nan 8.280 nan 0.000 0.518 4153 V N 2.012 121.991 119.914 0.108 0.000 2.487 4153 V HA 0.701 4.818 4.120 -0.004 0.000 0.298 4153 V C 0.486 176.610 176.094 0.051 0.000 1.028 4153 V CA -0.249 62.084 62.300 0.055 0.000 0.860 4153 V CB 1.375 33.215 31.823 0.027 0.000 0.991 4153 V HN 1.103 nan 8.190 nan 0.000 0.427 4154 G N 3.175 111.993 108.800 0.031 0.000 2.356 4154 G HA2 0.413 4.370 3.960 -0.004 0.000 0.281 4154 G HA3 0.413 4.370 3.960 -0.004 0.000 0.281 4154 G C -1.509 173.387 174.900 -0.006 0.000 1.246 4154 G CA -0.423 44.687 45.100 0.016 0.000 0.889 4154 G HN 0.494 nan 8.290 nan 0.000 0.486 4155 V N 0.754 120.654 119.914 -0.023 0.000 2.567 4155 V HA 0.654 4.771 4.120 -0.004 0.000 0.289 4155 V C 0.264 176.304 176.094 -0.089 0.000 1.049 4155 V CA -0.072 62.197 62.300 -0.052 0.000 0.969 4155 V CB 1.373 33.164 31.823 -0.055 0.000 0.995 4155 V HN 0.770 nan 8.190 nan 0.000 0.471 4156 T N 3.511 118.000 114.554 -0.109 0.000 2.863 4156 T HA 0.654 5.002 4.350 -0.004 0.000 0.285 4156 T C -0.117 174.456 174.700 -0.212 0.000 1.009 4156 T CA -0.294 61.722 62.100 -0.141 0.000 0.989 4156 T CB 1.649 70.468 68.868 -0.082 0.000 1.004 4156 T HN 0.905 nan 8.240 nan 0.000 0.455 4157 A N 2.182 124.819 122.820 -0.305 0.000 2.276 4157 A HA 0.627 4.945 4.320 -0.004 0.000 0.300 4157 A C 0.332 177.849 177.584 -0.112 0.000 1.235 4157 A CA -0.445 51.373 52.037 -0.366 0.000 0.867 4157 A CB 0.418 19.011 19.000 -0.679 0.000 1.137 4157 A HN 0.628 nan 8.150 nan 0.000 0.527 4158 S N 2.041 117.688 115.700 -0.088 0.000 2.520 4158 S HA 0.509 4.977 4.470 -0.004 0.000 0.324 4158 S C -0.140 174.463 174.600 0.005 0.000 1.069 4158 S CA -0.336 57.853 58.200 -0.019 0.000 1.121 4158 S CB 0.367 63.552 63.200 -0.025 0.000 0.971 4158 S HN 0.923 nan 8.310 nan 0.000 0.463 4159 S N 3.263 118.967 115.700 0.007 0.000 2.475 4159 S HA 0.341 4.809 4.470 -0.004 0.000 0.298 4159 S C 0.452 175.030 174.600 -0.037 0.000 1.119 4159 S CA -0.630 57.550 58.200 -0.034 0.000 1.085 4159 S CB 1.091 64.202 63.200 -0.148 0.000 1.028 4159 S HN 0.717 nan 8.310 nan 0.000 0.489 4160 D N 2.140 122.528 120.400 -0.020 0.000 2.371 4160 D HA 0.085 4.723 4.640 -0.004 0.000 0.221 4160 D C 0.749 177.035 176.300 -0.023 0.000 0.986 4160 D CA 0.840 54.836 54.000 -0.007 0.000 0.899 4160 D CB 0.157 40.972 40.800 0.024 0.000 0.902 4160 D HN 0.710 nan 8.370 nan 0.000 0.530 4161 T N -4.004 110.502 114.554 -0.081 0.000 2.906 4161 T HA 0.288 4.636 4.350 -0.004 0.000 0.295 4161 T C 0.473 175.111 174.700 -0.104 0.000 1.061 4161 T CA -0.882 61.183 62.100 -0.057 0.000 1.000 4161 T CB 1.245 70.072 68.868 -0.067 0.000 1.103 4161 T HN -0.141 nan 8.240 nan 0.000 0.486 4162 F N 0.177 119.996 119.950 -0.220 0.000 2.416 4162 F HA 0.215 4.740 4.527 -0.004 0.000 0.296 4162 F C 0.945 176.419 175.800 -0.543 0.000 1.099 4162 F CA 0.667 58.421 58.000 -0.411 0.000 1.427 4162 F CB -0.083 38.607 39.000 -0.517 0.000 1.079 4162 F HN 0.699 nan 8.300 nan 0.000 0.536 4163 Y N 0.572 120.825 120.300 -0.078 0.000 2.344 4163 Y HA 0.152 4.700 4.550 -0.004 0.000 0.261 4163 Y C -0.466 175.258 175.900 -0.293 0.000 1.080 4163 Y CA 0.393 58.404 58.100 -0.148 0.000 1.151 4163 Y CB -1.793 36.668 38.460 0.002 0.000 1.059 4163 Y HN -0.245 nan 8.280 nan 0.000 0.490 4164 P HA -0.082 nan 4.420 nan 0.000 0.219 4164 P C 1.406 178.420 177.300 -0.477 0.000 1.150 4164 P CA 2.099 65.063 63.100 -0.226 0.000 0.814 4164 P CB -0.159 31.477 31.700 -0.106 0.000 0.787 4165 G N 0.099 108.500 108.800 -0.666 0.000 2.509 4165 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.218 4165 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.218 4165 G C 1.334 175.739 174.900 -0.826 0.000 1.124 4165 G CA 0.239 44.640 45.100 -1.166 0.000 0.776 4165 G HN 0.376 nan 8.290 nan 0.000 0.547 4166 Q N -0.446 118.878 119.800 -0.792 0.000 2.201 4166 Q HA 0.211 4.549 4.340 -0.004 0.000 0.217 4166 Q C 0.029 175.682 176.000 -0.579 0.000 0.860 4166 Q CA -0.276 54.824 55.803 -1.172 0.000 0.984 4166 Q CB 0.406 28.346 28.738 -1.330 0.000 1.095 4166 Q HN 0.587 nan 8.270 nan 0.000 0.477 4167 E N 1.718 121.700 120.200 -0.364 0.000 2.269 4167 E HA -0.242 4.106 4.350 -0.004 0.000 0.223 4167 E C -0.917 175.498 176.600 -0.308 0.000 1.244 4167 E CA 0.130 56.373 56.400 -0.263 0.000 0.713 4167 E CB -0.325 29.370 29.700 -0.008 0.000 1.178 4167 E HN 0.352 nan 8.360 nan 0.000 0.370 4168 R N 0.149 120.456 120.500 -0.323 0.000 2.308 4168 R HA 0.163 4.500 4.340 -0.004 0.000 0.305 4168 R C 0.239 176.394 176.300 -0.241 0.000 1.053 4168 R CA -0.111 55.889 56.100 -0.166 0.000 0.957 4168 R CB 0.446 30.716 30.300 -0.050 0.000 1.022 4168 R HN 0.218 nan 8.270 nan 0.000 0.461 4169 Y N 0.195 120.525 120.300 0.050 0.000 2.449 4169 Y HA -0.001 4.547 4.550 -0.002 0.000 0.254 4169 Y C 0.610 176.535 175.900 0.042 0.000 1.140 4169 Y CA -0.260 57.864 58.100 0.041 0.000 1.272 4169 Y CB 0.474 38.949 38.460 0.024 0.000 1.114 4169 Y HN 0.533 nan 8.280 nan 0.000 0.525 4170 D N 1.284 121.794 120.400 0.184 0.000 2.688 4170 D HA 0.066 4.703 4.640 -0.004 0.000 0.228 4170 D C 0.208 176.564 176.300 0.093 0.000 1.116 4170 D CA 0.222 54.304 54.000 0.137 0.000 1.023 4170 D CB -0.371 40.515 40.800 0.143 0.000 1.100 4170 D HN 0.232 nan 8.370 nan 0.000 0.487 4171 T N -3.572 111.007 114.554 0.042 0.000 2.804 4171 T HA 0.194 4.542 4.350 -0.004 0.000 0.290 4171 T C 0.786 175.486 174.700 0.000 0.000 1.099 4171 T CA -0.914 61.161 62.100 -0.042 0.000 1.011 4171 T CB 1.063 69.885 68.868 -0.077 0.000 1.291 4171 T HN 0.023 nan 8.240 nan 0.000 0.523 4172 Y N 1.774 122.004 120.300 -0.116 0.000 2.114 4172 Y HA -0.159 4.389 4.550 -0.003 0.000 0.282 4172 Y C 2.722 178.601 175.900 -0.035 0.000 1.165 4172 Y CA 2.902 60.958 58.100 -0.072 0.000 1.148 4172 Y CB -0.581 37.827 38.460 -0.086 0.000 0.972 4172 Y HN 0.759 nan 8.280 nan 0.000 0.504 4173 S N -1.416 114.198 115.700 -0.142 0.000 2.458 4173 S HA 0.197 4.665 4.470 -0.004 0.000 0.223 4173 S C 1.889 176.433 174.600 -0.093 0.000 1.019 4173 S CA 0.542 58.625 58.200 -0.194 0.000 0.937 4173 S CB -0.454 62.728 63.200 -0.030 0.000 0.788 4173 S HN 1.009 nan 8.310 nan 0.000 0.511 4174 G N 1.755 110.545 108.800 -0.017 0.000 2.155 4174 G HA2 -0.333 3.624 3.960 -0.004 0.000 0.257 4174 G HA3 -0.333 3.624 3.960 -0.004 0.000 0.257 4174 G C 0.028 175.026 174.900 0.162 0.000 0.983 4174 G CA 0.497 45.642 45.100 0.075 0.000 0.676 4174 G HN 0.886 nan 8.290 nan 0.000 0.528 4175 R N -0.528 120.029 120.500 0.095 0.000 2.589 4175 R HA 0.691 5.028 4.340 -0.004 0.000 0.293 4175 R C -0.930 175.402 176.300 0.054 0.000 0.963 4175 R CA -0.656 55.513 56.100 0.115 0.000 0.905 4175 R CB 1.798 32.137 30.300 0.065 0.000 1.144 4175 R HN 0.131 nan 8.270 nan 0.000 0.459 4176 V N 4.636 124.599 119.914 0.081 0.000 2.487 4176 V HA 0.226 4.344 4.120 -0.004 0.000 0.298 4176 V C 0.059 176.214 176.094 0.101 0.000 1.028 4176 V CA -0.912 61.391 62.300 0.006 0.000 0.860 4176 V CB 1.656 33.375 31.823 -0.172 0.000 0.991 4176 V HN 0.697 nan 8.190 nan 0.000 0.427 4177 V N 5.960 125.947 119.914 0.123 0.000 2.901 4177 V HA 0.043 4.161 4.120 -0.004 0.000 0.307 4177 V C 1.879 178.036 176.094 0.106 0.000 1.084 4177 V CA 0.762 63.135 62.300 0.121 0.000 1.184 4177 V CB 0.855 32.764 31.823 0.144 0.000 0.941 4177 V HN 0.980 nan 8.190 nan 0.000 0.493 4178 R N 3.668 124.202 120.500 0.055 0.000 2.134 4178 R HA -0.244 4.094 4.340 -0.004 0.000 0.248 4178 R C 2.299 178.579 176.300 -0.033 0.000 1.143 4178 R CA 2.640 58.752 56.100 0.019 0.000 0.957 4178 R CB -0.395 29.906 30.300 0.001 0.000 0.867 4178 R HN 0.844 nan 8.270 nan 0.000 0.441 4179 R N -0.797 119.639 120.500 -0.106 0.000 2.139 4179 R HA -0.171 4.166 4.340 -0.004 0.000 0.243 4179 R C 1.217 177.266 176.300 -0.418 0.000 1.145 4179 R CA 1.903 57.816 56.100 -0.310 0.000 0.976 4179 R CB -0.140 29.872 30.300 -0.479 0.000 0.866 4179 R HN 0.279 nan 8.270 nan 0.000 0.449 4180 F N 0.389 120.356 119.950 0.029 0.000 2.704 4180 F HA 0.294 4.818 4.527 -0.004 0.000 0.304 4180 F C 0.391 176.197 175.800 0.010 0.000 1.094 4180 F CA -0.162 57.855 58.000 0.029 0.000 1.275 4180 F CB 0.336 39.354 39.000 0.030 0.000 1.073 4180 F HN -0.297 nan 8.300 nan 0.000 0.586 4181 K N 0.693 121.182 120.400 0.148 0.000 2.416 4181 K HA 0.280 4.597 4.320 -0.004 0.000 0.283 4181 K C 1.221 177.866 176.600 0.075 0.000 1.037 4181 K CA 0.865 57.239 56.287 0.145 0.000 0.995 4181 K CB 0.181 32.756 32.500 0.125 0.000 0.938 4181 K HN 0.375 nan 8.250 nan 0.000 0.475 4182 G N 1.780 110.637 108.800 0.095 0.000 2.184 4182 G HA2 -0.356 3.601 3.960 -0.004 0.000 0.264 4182 G HA3 -0.356 3.601 3.960 -0.004 0.000 0.264 4182 G C 0.996 175.858 174.900 -0.063 0.000 0.975 4182 G CA 0.845 45.956 45.100 0.018 0.000 0.642 4182 G HN 0.670 nan 8.290 nan 0.000 0.536 4183 S N -0.539 115.133 115.700 -0.046 0.000 2.387 4183 S HA 0.050 4.518 4.470 -0.004 0.000 0.226 4183 S C 2.270 176.685 174.600 -0.308 0.000 1.026 4183 S CA 1.662 59.706 58.200 -0.261 0.000 0.972 4183 S CB -0.282 62.927 63.200 0.015 0.000 0.814 4183 S HN 0.700 nan 8.310 nan 0.000 0.477 4184 M N 1.647 121.287 119.600 0.066 0.000 2.086 4184 M HA -0.124 4.353 4.480 -0.004 0.000 0.261 4184 M C 2.389 178.722 176.300 0.055 0.000 1.067 4184 M CA 2.139 57.563 55.300 0.207 0.000 1.116 4184 M CB -0.291 32.479 32.600 0.282 0.000 1.348 4184 M HN 0.518 nan 8.290 nan 0.000 0.407 4185 E N 0.020 120.219 120.200 -0.001 0.000 2.110 4185 E HA -0.250 4.098 4.350 -0.004 0.000 0.193 4185 E C 1.649 178.205 176.600 -0.074 0.000 0.988 4185 E CA 1.750 58.136 56.400 -0.023 0.000 0.804 4185 E CB -0.032 29.655 29.700 -0.022 0.000 0.745 4185 E HN 0.657 nan 8.360 nan 0.000 0.458 4186 E N -0.301 119.780 120.200 -0.197 0.000 2.051 4186 E HA -0.186 4.162 4.350 -0.004 0.000 0.192 4186 E C 1.820 178.332 176.600 -0.146 0.000 0.991 4186 E CA 1.535 57.774 56.400 -0.268 0.000 0.799 4186 E CB -0.242 29.150 29.700 -0.514 0.000 0.748 4186 E HN 0.471 nan 8.360 nan 0.000 0.449 4187 W N 1.312 122.614 121.300 0.003 0.000 2.363 4187 W HA -0.166 4.492 4.660 -0.002 0.000 0.296 4187 W C 2.463 178.944 176.519 -0.064 0.000 1.212 4187 W CA 0.239 57.558 57.345 -0.043 0.000 1.260 4187 W CB -0.159 29.239 29.460 -0.103 0.000 1.131 4187 W HN 0.105 nan 8.180 nan 0.000 0.530 4188 Q N 0.414 120.295 119.800 0.135 0.000 2.096 4188 Q HA -0.203 4.135 4.340 -0.004 0.000 0.204 4188 Q C 2.485 178.511 176.000 0.043 0.000 0.982 4188 Q CA 1.855 57.690 55.803 0.054 0.000 0.850 4188 Q CB -0.598 28.154 28.738 0.023 0.000 0.901 4188 Q HN 0.337 nan 8.270 nan 0.000 0.422 4189 A N 0.346 123.187 122.820 0.034 0.000 2.015 4189 A HA -0.091 4.226 4.320 -0.004 0.000 0.219 4189 A C 1.790 179.400 177.584 0.043 0.000 1.163 4189 A CA 1.002 53.053 52.037 0.024 0.000 0.646 4189 A CB -0.274 18.727 19.000 0.002 0.000 0.806 4189 A HN 0.301 nan 8.150 nan 0.000 0.448 4190 M N -1.136 118.512 119.600 0.080 0.000 2.563 4190 M HA 0.188 4.666 4.480 -0.004 0.000 0.231 4190 M C 1.267 177.612 176.300 0.075 0.000 1.136 4190 M CA 0.702 56.060 55.300 0.097 0.000 1.026 4190 M CB 0.231 32.936 32.600 0.175 0.000 1.597 4190 M HN 0.577 nan 8.290 nan 0.000 0.495 4191 G N 0.803 109.635 108.800 0.055 0.000 2.143 4191 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.249 4191 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.249 4191 G C 0.064 174.967 174.900 0.005 0.000 0.981 4191 G CA -0.224 44.891 45.100 0.026 0.000 0.665 4191 G HN 0.323 nan 8.290 nan 0.000 0.528 4192 V N 1.596 121.517 119.914 0.012 0.000 2.585 4192 V HA 0.206 4.324 4.120 -0.004 0.000 0.296 4192 V C 1.855 177.893 176.094 -0.094 0.000 1.035 4192 V CA 1.043 63.309 62.300 -0.057 0.000 1.084 4192 V CB 1.247 33.016 31.823 -0.091 0.000 0.953 4192 V HN 0.401 nan 8.190 nan 0.000 0.483 4193 M N 3.261 122.796 119.600 -0.109 0.000 2.334 4193 M HA 0.094 4.572 4.480 -0.004 0.000 0.266 4193 M C 0.629 176.848 176.300 -0.135 0.000 1.082 4193 M CA 1.011 56.246 55.300 -0.109 0.000 1.141 4193 M CB -0.001 32.555 32.600 -0.074 0.000 1.380 4193 M HN 0.965 nan 8.290 nan 0.000 0.440 4194 N N -1.842 116.747 118.700 -0.186 0.000 3.348 4194 N HA 0.129 4.867 4.740 -0.004 0.000 0.233 4194 N C -2.018 173.342 175.510 -0.250 0.000 1.440 4194 N CA -0.666 52.282 53.050 -0.170 0.000 0.887 4194 N CB 1.085 39.532 38.487 -0.067 0.000 1.410 4194 N HN -0.105 nan 8.380 nan 0.000 0.502 4195 Y N -0.160 120.089 120.300 -0.083 0.000 2.409 4195 Y HA 0.517 5.064 4.550 -0.005 0.000 0.339 4195 Y C 0.406 176.250 175.900 -0.093 0.000 1.033 4195 Y CA -0.088 57.945 58.100 -0.112 0.000 1.094 4195 Y CB 1.609 39.983 38.460 -0.144 0.000 1.210 4195 Y HN 0.812 nan 8.280 nan 0.000 0.456 4196 E N -0.167 120.094 120.200 0.101 0.000 2.408 4196 E HA 0.515 4.862 4.350 -0.004 0.000 0.266 4196 E C -1.061 175.557 176.600 0.031 0.000 1.025 4196 E CA -0.748 55.683 56.400 0.051 0.000 0.881 4196 E CB 1.133 30.852 29.700 0.033 0.000 1.660 4196 E HN 0.461 nan 8.360 nan 0.000 0.458 4197 M N -0.561 119.053 119.600 0.024 0.000 2.340 4197 M HA 0.344 4.821 4.480 -0.004 0.000 0.345 4197 M C -0.155 176.150 176.300 0.008 0.000 1.008 4197 M CA 0.196 55.504 55.300 0.014 0.000 0.987 4197 M CB 0.689 33.303 32.600 0.024 0.000 1.598 4197 M HN 0.502 nan 8.290 nan 0.000 0.569 4198 E N -0.591 119.612 120.200 0.005 0.000 2.536 4198 E HA 0.070 4.418 4.350 -0.004 0.000 0.220 4198 E C 1.810 178.403 176.600 -0.012 0.000 0.876 4198 E CA 0.540 56.939 56.400 -0.002 0.000 1.190 4198 E CB 0.424 30.125 29.700 0.003 0.000 1.191 4198 E HN 0.307 nan 8.360 nan 0.000 0.557 4199 S N 0.719 116.413 115.700 -0.010 0.000 2.383 4199 S HA -0.046 4.422 4.470 -0.004 0.000 0.227 4199 S C 2.220 176.809 174.600 -0.019 0.000 1.026 4199 S CA 0.864 59.055 58.200 -0.016 0.000 0.981 4199 S CB -0.228 62.964 63.200 -0.013 0.000 0.818 4199 S HN 0.215 nan 8.310 nan 0.000 0.472 4200 A N 1.871 124.684 122.820 -0.012 0.000 1.908 4200 A HA -0.055 4.262 4.320 -0.004 0.000 0.218 4200 A C 2.437 180.022 177.584 0.001 0.000 1.181 4200 A CA 2.213 54.251 52.037 0.001 0.000 0.627 4200 A CB -1.713 17.294 19.000 0.011 0.000 0.818 4200 A HN 0.573 nan 8.150 nan 0.000 0.445 4201 T N -0.021 114.525 114.554 -0.012 0.000 2.701 4201 T HA -0.120 4.227 4.350 -0.004 0.000 0.263 4201 T C 1.879 176.498 174.700 -0.134 0.000 1.040 4201 T CA 1.494 63.572 62.100 -0.038 0.000 1.147 4201 T CB -0.428 68.426 68.868 -0.023 0.000 0.865 4201 T HN 0.354 nan 8.240 nan 0.000 0.426 4202 L N 1.058 122.209 121.223 -0.121 0.000 1.989 4202 L HA -0.016 4.321 4.340 -0.004 0.000 0.211 4202 L C 2.175 178.951 176.870 -0.156 0.000 1.071 4202 L CA 1.727 56.462 54.840 -0.175 0.000 0.749 4202 L CB -0.696 41.297 42.059 -0.111 0.000 0.890 4202 L HN 0.246 nan 8.230 nan 0.000 0.431 4203 L N -1.351 119.829 121.223 -0.072 0.000 2.093 4203 L HA -0.158 4.180 4.340 -0.004 0.000 0.208 4203 L C 2.345 179.217 176.870 0.003 0.000 1.085 4203 L CA 1.573 56.400 54.840 -0.022 0.000 0.755 4203 L CB -1.100 40.966 42.059 0.012 0.000 0.904 4203 L HN 0.302 nan 8.230 nan 0.000 0.435 4204 T N 0.635 115.189 114.554 0.001 0.000 2.737 4204 T HA -0.197 4.150 4.350 -0.004 0.000 0.265 4204 T C 1.877 176.504 174.700 -0.121 0.000 1.038 4204 T CA 1.823 63.952 62.100 0.048 0.000 1.144 4204 T CB -0.227 68.693 68.868 0.086 0.000 0.866 4204 T HN 0.431 nan 8.240 nan 0.000 0.434 4205 M N 0.283 119.674 119.600 -0.349 0.000 2.213 4205 M HA -0.026 4.451 4.480 -0.004 0.000 0.263 4205 M C 2.208 178.265 176.300 -0.406 0.000 1.062 4205 M CA 1.515 56.386 55.300 -0.716 0.000 1.105 4205 M CB -1.091 30.629 32.600 -1.466 0.000 1.385 4205 M HN 0.183 nan 8.290 nan 0.000 0.417 4206 C N 1.308 120.451 119.300 -0.262 0.000 2.500 4206 C HA 0.188 4.645 4.460 -0.004 0.000 0.279 4206 C C 3.274 178.255 174.990 -0.015 0.000 1.288 4206 C CA 0.932 59.872 59.018 -0.131 0.000 1.710 4206 C CB -1.115 26.574 27.740 -0.084 0.000 2.052 4206 C HN 0.761 nan 8.230 nan 0.000 0.488 4207 A N 1.059 123.908 122.820 0.049 0.000 2.070 4207 A HA -0.121 4.197 4.320 -0.004 0.000 0.220 4207 A C 2.136 179.836 177.584 0.194 0.000 1.159 4207 A CA 2.063 54.202 52.037 0.171 0.000 0.656 4207 A CB -0.561 18.613 19.000 0.291 0.000 0.800 4207 A HN 0.713 nan 8.150 nan 0.000 0.453 4208 S N -1.915 113.786 115.700 0.002 0.000 2.556 4208 S HA 0.157 4.624 4.470 -0.004 0.000 0.216 4208 S C 0.949 175.513 174.600 -0.060 0.000 0.970 4208 S CA 0.260 58.362 58.200 -0.163 0.000 0.912 4208 S CB 0.077 62.973 63.200 -0.507 0.000 0.790 4208 S HN 0.635 nan 8.310 nan 0.000 0.504 4209 Q N 0.195 119.984 119.800 -0.019 0.000 2.086 4209 Q HA 0.348 4.686 4.340 -0.004 0.000 0.220 4209 Q C 0.661 176.680 176.000 0.032 0.000 0.792 4209 Q CA 0.076 55.882 55.803 0.005 0.000 1.062 4209 Q CB 1.115 29.845 28.738 -0.013 0.000 1.198 4209 Q HN 0.626 nan 8.270 nan 0.000 0.466 4210 G N 1.394 110.224 108.800 0.049 0.000 2.143 4210 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.248 4210 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.248 4210 G C -0.074 174.870 174.900 0.074 0.000 0.991 4210 G CA 0.160 45.297 45.100 0.062 0.000 0.689 4210 G HN 0.252 nan 8.290 nan 0.000 0.522 4211 L N -0.367 120.905 121.223 0.081 0.000 2.344 4211 L HA 0.661 4.999 4.340 -0.004 0.000 0.272 4211 L C 0.976 177.927 176.870 0.135 0.000 1.035 4211 L CA -1.133 53.787 54.840 0.134 0.000 0.807 4211 L CB 1.259 43.428 42.059 0.182 0.000 1.237 4211 L HN 0.047 nan 8.230 nan 0.000 0.442 4212 R N 1.642 122.237 120.500 0.158 0.000 2.312 4212 R HA 0.768 5.105 4.340 -0.004 0.000 0.311 4212 R C -0.769 175.639 176.300 0.179 0.000 1.004 4212 R CA -0.515 55.663 56.100 0.130 0.000 0.902 4212 R CB 1.633 31.985 30.300 0.086 0.000 1.073 4212 R HN 0.714 nan 8.270 nan 0.000 0.457 4213 A N 1.446 124.343 122.820 0.129 0.000 2.475 4213 A HA 0.825 5.142 4.320 -0.004 0.000 0.301 4213 A C -0.734 176.893 177.584 0.072 0.000 1.059 4213 A CA -0.646 51.466 52.037 0.126 0.000 0.710 4213 A CB 2.217 21.267 19.000 0.083 0.000 1.288 4213 A HN 0.766 nan 8.150 nan 0.000 0.408 4214 G N -0.429 108.409 108.800 0.063 0.000 2.680 4214 G HA2 0.704 4.661 3.960 -0.004 0.000 0.290 4214 G HA3 0.704 4.661 3.960 -0.004 0.000 0.290 4214 G C -1.182 173.735 174.900 0.030 0.000 1.355 4214 G CA -0.482 44.636 45.100 0.031 0.000 0.903 4214 G HN 1.332 nan 8.290 nan 0.000 0.474 4215 M N 1.268 120.877 119.600 0.015 0.000 2.271 4215 M HA 0.699 5.177 4.480 -0.004 0.000 0.285 4215 M C -1.924 174.382 176.300 0.009 0.000 1.059 4215 M CA -0.685 54.624 55.300 0.014 0.000 0.940 4215 M CB 2.105 34.711 32.600 0.010 0.000 1.636 4215 M HN 0.746 nan 8.290 nan 0.000 0.460 4216 V N 4.154 124.075 119.914 0.012 0.000 2.876 4216 V HA 1.053 5.170 4.120 -0.004 0.000 0.312 4216 V C -1.554 174.551 176.094 0.020 0.000 1.085 4216 V CA 0.136 62.444 62.300 0.013 0.000 0.945 4216 V CB 1.978 33.806 31.823 0.007 0.000 1.017 4216 V HN 1.204 nan 8.190 nan 0.000 0.428 4217 A N 3.673 126.509 122.820 0.027 0.000 2.539 4217 A HA 0.911 5.229 4.320 -0.004 0.000 0.296 4217 A C -0.241 177.369 177.584 0.042 0.000 1.073 4217 A CA -0.173 51.883 52.037 0.031 0.000 0.700 4217 A CB 1.867 20.883 19.000 0.027 0.000 1.296 4217 A HN 1.588 nan 8.150 nan 0.000 0.405 4218 G N 0.036 108.862 108.800 0.043 0.000 2.332 4218 G HA2 0.522 4.479 3.960 -0.004 0.000 0.310 4218 G HA3 0.522 4.479 3.960 -0.004 0.000 0.310 4218 G C -0.543 174.380 174.900 0.038 0.000 1.123 4218 G CA -0.333 44.795 45.100 0.048 0.000 0.873 4218 G HN 0.882 nan 8.290 nan 0.000 0.460 4219 V N 4.086 124.023 119.914 0.038 0.000 2.427 4219 V HA 0.099 4.217 4.120 -0.004 0.000 0.268 4219 V C 1.373 177.481 176.094 0.023 0.000 1.046 4219 V CA 0.006 62.324 62.300 0.030 0.000 0.970 4219 V CB 0.643 32.486 31.823 0.032 0.000 1.001 4219 V HN 0.773 nan 8.190 nan 0.000 0.476 4220 I N 3.311 123.896 120.570 0.025 0.000 4.057 4220 I HA 0.512 4.680 4.170 -0.004 0.000 0.334 4220 I C 0.240 176.371 176.117 0.023 0.000 1.308 4220 I CA 0.329 61.643 61.300 0.023 0.000 1.125 4220 I CB 0.995 39.011 38.000 0.027 0.000 1.034 4220 I HN 0.432 nan 8.210 nan 0.000 0.401 4221 V N 1.151 121.078 119.914 0.023 0.000 3.204 4221 V HA 0.462 4.579 4.120 -0.004 0.000 0.298 4221 V C -1.913 174.189 176.094 0.013 0.000 1.328 4221 V CA -0.633 61.679 62.300 0.020 0.000 1.035 4221 V CB 2.409 34.249 31.823 0.027 0.000 1.095 4221 V HN 0.375 nan 8.190 nan 0.000 0.442 4222 N N 3.820 122.525 118.700 0.008 0.000 2.442 4222 N HA 0.412 5.150 4.740 -0.004 0.000 0.274 4222 N C 0.578 176.090 175.510 0.004 0.000 1.002 4222 N CA -0.610 52.440 53.050 0.000 0.000 0.910 4222 N CB 1.956 40.437 38.487 -0.010 0.000 1.244 4222 N HN 0.628 nan 8.380 nan 0.000 0.492 4223 R N 0.905 121.412 120.500 0.011 0.000 2.241 4223 R HA -0.060 4.277 4.340 -0.004 0.000 0.224 4223 R C 1.361 177.671 176.300 0.016 0.000 1.101 4223 R CA 1.339 57.453 56.100 0.023 0.000 0.995 4223 R CB -0.560 29.771 30.300 0.052 0.000 0.870 4223 R HN 0.716 nan 8.270 nan 0.000 0.463 4224 T N -3.070 111.483 114.554 -0.002 0.000 3.037 4224 T HA 0.081 4.429 4.350 -0.004 0.000 0.251 4224 T C 0.780 175.470 174.700 -0.016 0.000 1.079 4224 T CA -0.097 61.995 62.100 -0.014 0.000 1.067 4224 T CB 0.361 69.204 68.868 -0.041 0.000 0.948 4224 T HN 0.136 nan 8.240 nan 0.000 0.496 4225 Q N 1.282 121.075 119.800 -0.012 0.000 2.222 4225 Q HA 0.356 4.694 4.340 -0.004 0.000 0.252 4225 Q C 1.092 177.093 176.000 0.002 0.000 0.926 4225 Q CA -0.675 55.123 55.803 -0.008 0.000 0.899 4225 Q CB 1.461 30.194 28.738 -0.008 0.000 1.250 4225 Q HN 0.518 nan 8.270 nan 0.000 0.441 4226 Q N 0.482 120.284 119.800 0.003 0.000 2.269 4226 Q HA 0.046 4.383 4.340 -0.004 0.000 0.201 4226 Q C -0.383 175.624 176.000 0.011 0.000 0.946 4226 Q CA 0.683 56.491 55.803 0.008 0.000 0.877 4226 Q CB 0.219 28.962 28.738 0.007 0.000 0.963 4226 Q HN 0.535 nan 8.270 nan 0.000 0.472 4227 E N 1.656 121.862 120.200 0.009 0.000 2.223 4227 E HA 0.309 4.657 4.350 -0.004 0.000 0.282 4227 E C -0.881 175.726 176.600 0.012 0.000 1.046 4227 E CA -0.203 56.203 56.400 0.011 0.000 0.857 4227 E CB 1.115 30.821 29.700 0.009 0.000 1.055 4227 E HN 0.246 nan 8.360 nan 0.000 0.409 4228 I N 5.667 126.246 120.570 0.016 0.000 2.312 4228 I HA 0.218 4.386 4.170 -0.004 0.000 0.290 4228 I C -1.873 174.254 176.117 0.016 0.000 1.008 4228 I CA -2.183 59.128 61.300 0.019 0.000 1.226 4228 I CB 0.868 38.883 38.000 0.025 0.000 1.371 4228 I HN 0.285 nan 8.210 nan 0.000 0.468 4229 P HA 0.038 nan 4.420 nan 0.000 0.271 4229 P C -0.906 176.402 177.300 0.013 0.000 1.238 4229 P CA -0.254 62.853 63.100 0.012 0.000 0.794 4229 P CB 0.261 31.967 31.700 0.010 0.000 0.959 4230 N N -0.484 118.222 118.700 0.010 0.000 2.478 4230 N HA 0.327 5.065 4.740 -0.004 0.000 0.275 4230 N C -0.294 175.221 175.510 0.008 0.000 1.221 4230 N CA -0.934 52.122 53.050 0.010 0.000 0.979 4230 N CB -0.053 38.439 38.487 0.007 0.000 1.202 4230 N HN 0.321 nan 8.380 nan 0.000 0.564 4231 A N -1.204 121.621 122.820 0.007 0.000 2.305 4231 A HA -0.003 4.315 4.320 -0.004 0.000 0.236 4231 A C 1.119 178.705 177.584 0.002 0.000 1.392 4231 A CA 0.102 52.142 52.037 0.005 0.000 1.205 4231 A CB -1.189 17.812 19.000 0.003 0.000 0.881 4231 A HN 0.826 nan 8.150 nan 0.000 0.558 4232 E N -1.496 118.706 120.200 0.003 0.000 3.100 4232 E HA -0.039 4.309 4.350 -0.004 0.000 0.191 4232 E C 1.425 178.026 176.600 0.002 0.000 1.097 4232 E CA 0.732 57.133 56.400 0.002 0.000 1.339 4232 E CB 0.018 29.719 29.700 0.002 0.000 1.330 4232 E HN 0.368 nan 8.360 nan 0.000 0.511 4233 T N 1.803 116.358 114.554 0.001 0.000 2.803 4233 T HA -0.121 4.226 4.350 -0.004 0.000 0.269 4233 T C 1.852 176.552 174.700 0.000 0.000 1.052 4233 T CA 1.570 63.669 62.100 -0.001 0.000 1.136 4233 T CB -0.137 68.729 68.868 -0.002 0.000 0.864 4233 T HN 0.202 nan 8.240 nan 0.000 0.467 4234 M N 0.489 120.091 119.600 0.004 0.000 2.229 4234 M HA -0.041 4.437 4.480 -0.004 0.000 0.264 4234 M C 2.175 178.480 176.300 0.008 0.000 1.063 4234 M CA 1.110 56.415 55.300 0.008 0.000 1.114 4234 M CB -0.217 32.389 32.600 0.011 0.000 1.387 4234 M HN 0.021 nan 8.290 nan 0.000 0.420 4235 K N 0.481 120.884 120.400 0.005 0.000 2.062 4235 K HA -0.141 4.177 4.320 -0.004 0.000 0.205 4235 K C 1.783 178.390 176.600 0.011 0.000 1.051 4235 K CA 1.258 57.548 56.287 0.005 0.000 0.941 4235 K CB -0.803 31.697 32.500 -0.000 0.000 0.719 4235 K HN 0.489 nan 8.250 nan 0.000 0.440 4236 Q N 0.939 120.745 119.800 0.011 0.000 2.061 4236 Q HA -0.143 4.195 4.340 -0.004 0.000 0.204 4236 Q C 1.568 177.589 176.000 0.036 0.000 0.984 4236 Q CA 2.158 57.974 55.803 0.020 0.000 0.846 4236 Q CB -0.133 28.610 28.738 0.008 0.000 0.902 4236 Q HN 0.272 nan 8.270 nan 0.000 0.421 4237 T N 0.860 115.424 114.554 0.017 0.000 2.684 4237 T HA -0.225 4.122 4.350 -0.004 0.000 0.267 4237 T C 1.517 176.255 174.700 0.063 0.000 1.036 4237 T CA 1.561 63.675 62.100 0.023 0.000 1.148 4237 T CB -0.311 68.561 68.868 0.006 0.000 0.863 4237 T HN 0.463 nan 8.240 nan 0.000 0.436 4238 E N 0.796 121.020 120.200 0.040 0.000 2.049 4238 E HA -0.174 4.174 4.350 -0.004 0.000 0.198 4238 E C 2.361 178.984 176.600 0.040 0.000 1.007 4238 E CA 1.580 57.999 56.400 0.033 0.000 0.809 4238 E CB -0.116 29.592 29.700 0.013 0.000 0.749 4238 E HN 0.404 nan 8.360 nan 0.000 0.450 4239 S N -0.495 115.229 115.700 0.040 0.000 2.383 4239 S HA -0.218 4.250 4.470 -0.004 0.000 0.229 4239 S C 1.682 176.310 174.600 0.048 0.000 1.030 4239 S CA 1.469 59.687 58.200 0.030 0.000 1.002 4239 S CB -0.504 62.712 63.200 0.027 0.000 0.829 4239 S HN 0.404 nan 8.310 nan 0.000 0.467 4240 H N 1.678 120.739 119.070 -0.014 0.000 2.270 4240 H HA 0.038 4.592 4.556 -0.004 0.000 0.299 4240 H C 2.265 177.585 175.328 -0.013 0.000 1.077 4240 H CA 1.743 57.784 56.048 -0.012 0.000 1.294 4240 H CB -0.560 29.197 29.762 -0.008 0.000 1.371 4240 H HN 0.348 nan 8.280 nan 0.000 0.491 4241 A N -0.255 122.636 122.820 0.119 0.000 1.978 4241 A HA -0.135 4.183 4.320 -0.004 0.000 0.220 4241 A C 2.638 180.220 177.584 -0.004 0.000 1.170 4241 A CA 1.657 53.723 52.037 0.049 0.000 0.636 4241 A CB -0.850 18.184 19.000 0.056 0.000 0.810 4241 A HN 0.333 nan 8.150 nan 0.000 0.448 4242 V N 0.066 119.975 119.914 -0.009 0.000 2.358 4242 V HA -0.258 3.860 4.120 -0.004 0.000 0.246 4242 V C 2.418 178.481 176.094 -0.051 0.000 1.047 4242 V CA 2.260 64.543 62.300 -0.028 0.000 1.035 4242 V CB -0.606 31.200 31.823 -0.030 0.000 0.658 4242 V HN 0.556 nan 8.190 nan 0.000 0.452 4243 K N -0.200 120.155 120.400 -0.076 0.000 2.063 4243 K HA -0.155 4.162 4.320 -0.004 0.000 0.208 4243 K C 2.028 178.568 176.600 -0.100 0.000 1.048 4243 K CA 1.667 57.893 56.287 -0.101 0.000 0.928 4243 K CB -0.324 32.081 32.500 -0.157 0.000 0.713 4243 K HN 0.397 nan 8.250 nan 0.000 0.442 4244 I N 0.294 120.800 120.570 -0.107 0.000 2.252 4244 I HA -0.244 3.924 4.170 -0.004 0.000 0.245 4244 I C 2.353 178.438 176.117 -0.054 0.000 1.102 4244 I CA 0.789 62.039 61.300 -0.083 0.000 1.385 4244 I CB -0.170 37.788 38.000 -0.069 0.000 1.064 4244 I HN -0.016 nan 8.210 nan 0.000 0.414 4245 V N 0.293 120.183 119.914 -0.040 0.000 2.427 4245 V HA -0.192 3.925 4.120 -0.004 0.000 0.248 4245 V C 2.328 178.402 176.094 -0.033 0.000 1.051 4245 V CA 1.599 63.882 62.300 -0.029 0.000 1.048 4245 V CB 0.181 31.995 31.823 -0.016 0.000 0.666 4245 V HN 0.208 nan 8.190 nan 0.000 0.456 4246 V N 0.051 119.942 119.914 -0.039 0.000 2.358 4246 V HA -0.184 3.934 4.120 -0.004 0.000 0.246 4246 V C 2.504 178.574 176.094 -0.039 0.000 1.047 4246 V CA 2.179 64.456 62.300 -0.038 0.000 1.035 4246 V CB -0.621 31.177 31.823 -0.041 0.000 0.658 4246 V HN 0.675 nan 8.190 nan 0.000 0.452 4247 E N 0.972 121.144 120.200 -0.047 0.000 2.110 4247 E HA -0.173 4.175 4.350 -0.004 0.000 0.193 4247 E C 2.082 178.656 176.600 -0.043 0.000 0.988 4247 E CA 1.658 58.030 56.400 -0.047 0.000 0.804 4247 E CB -0.436 29.230 29.700 -0.057 0.000 0.745 4247 E HN 0.508 nan 8.360 nan 0.000 0.458 4248 A N 0.851 123.645 122.820 -0.043 0.000 1.902 4248 A HA -0.019 4.298 4.320 -0.004 0.000 0.217 4248 A C 2.476 180.037 177.584 -0.038 0.000 1.181 4248 A CA 1.977 53.988 52.037 -0.043 0.000 0.623 4248 A CB -1.089 17.886 19.000 -0.042 0.000 0.818 4248 A HN 0.396 nan 8.150 nan 0.000 0.443 4249 A N 0.131 122.931 122.820 -0.034 0.000 1.948 4249 A HA -0.231 4.087 4.320 -0.004 0.000 0.220 4249 A C 2.175 179.740 177.584 -0.032 0.000 1.177 4249 A CA 1.693 53.711 52.037 -0.033 0.000 0.636 4249 A CB -0.541 18.441 19.000 -0.031 0.000 0.815 4249 A HN 0.590 nan 8.150 nan 0.000 0.449 4250 R N -0.774 119.708 120.500 -0.030 0.000 2.159 4250 R HA -0.113 4.224 4.340 -0.004 0.000 0.237 4250 R C 1.950 178.234 176.300 -0.026 0.000 1.131 4250 R CA 1.544 57.628 56.100 -0.027 0.000 0.982 4250 R CB -0.254 30.030 30.300 -0.026 0.000 0.868 4250 R HN 0.502 nan 8.270 nan 0.000 0.453 4251 R N 0.072 120.554 120.500 -0.030 0.000 2.310 4251 R HA 0.117 4.455 4.340 -0.004 0.000 0.202 4251 R C 1.203 177.488 176.300 -0.026 0.000 0.933 4251 R CA 0.376 56.458 56.100 -0.029 0.000 1.054 4251 R CB 0.329 30.607 30.300 -0.036 0.000 0.985 4251 R HN 0.184 nan 8.270 nan 0.000 0.489 4252 L N 0.312 121.518 121.223 -0.028 0.000 2.766 4252 L HA 0.253 4.590 4.340 -0.004 0.000 0.242 4252 L C 0.279 177.134 176.870 -0.025 0.000 1.136 4252 L CA -0.188 54.636 54.840 -0.026 0.000 0.933 4252 L CB 0.331 42.372 42.059 -0.031 0.000 1.241 4252 L HN 0.031 nan 8.230 nan 0.000 0.522 4253 L N 0.000 121.208 121.223 -0.024 0.000 2.949 4253 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 4253 L CA 0.000 54.825 54.840 -0.024 0.000 0.813 4253 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 4253 L HN 0.000 nan 8.230 nan 0.000 0.502