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 1y1q_1_D DATA FIRST_RESID 4004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQXXXXXAET MKQTESHAVK IVVEAARRLL 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 4004 S HA 0.000 nan 4.470 nan 0.000 0.327 4004 S C 0.000 174.522 174.600 -0.130 0.000 1.055 4004 S CA 0.000 58.149 58.200 -0.085 0.000 1.107 4004 S CB 0.000 63.141 63.200 -0.098 0.000 0.593 4005 D N 1.650 121.971 120.400 -0.132 0.000 2.339 4005 D HA 0.166 4.806 4.640 0.000 0.000 0.217 4005 D C 0.792 176.932 176.300 -0.266 0.000 1.050 4005 D CA 0.864 54.761 54.000 -0.173 0.000 0.856 4005 D CB 0.595 41.327 40.800 -0.113 0.000 0.922 4005 D HN 0.498 nan 8.370 nan 0.000 0.518 4006 V N -2.402 117.359 119.914 -0.255 0.000 2.914 4006 V HA 0.423 4.543 4.120 0.000 0.000 0.314 4006 V C 0.686 176.604 176.094 -0.293 0.000 1.084 4006 V CA -0.960 61.169 62.300 -0.286 0.000 0.963 4006 V CB 1.327 33.086 31.823 -0.106 0.000 1.025 4006 V HN -0.180 nan 8.190 nan 0.000 0.432 4007 F N 0.193 120.097 119.950 -0.078 0.000 2.771 4007 F HA 0.119 4.646 4.527 -0.000 0.000 0.299 4007 F C 1.895 177.459 175.800 -0.393 0.000 1.177 4007 F CA 1.107 58.979 58.000 -0.214 0.000 1.450 4007 F CB -0.098 38.758 39.000 -0.240 0.000 1.114 4007 F HN 0.699 nan 8.300 nan 0.000 0.587 4008 H N -1.914 117.208 119.070 0.087 0.000 2.089 4008 H HA 0.229 4.785 4.556 0.000 0.000 0.206 4008 H C 2.160 177.524 175.328 0.060 0.000 0.872 4008 H CA 0.255 56.349 56.048 0.077 0.000 0.979 4008 H CB -0.197 29.582 29.762 0.028 0.000 1.266 4008 H HN 0.121 nan 8.280 nan 0.000 0.389 4009 L N 0.677 121.955 121.223 0.092 0.000 2.191 4009 L HA 0.009 4.349 4.340 0.000 0.000 0.212 4009 L C 1.418 178.421 176.870 0.221 0.000 1.103 4009 L CA 1.131 56.039 54.840 0.113 0.000 0.769 4009 L CB -0.409 41.648 42.059 -0.002 0.000 0.908 4009 L HN 0.496 nan 8.230 nan 0.000 0.438 4010 G N 0.729 109.568 108.800 0.065 0.000 2.198 4010 G HA2 -0.267 3.693 3.960 0.000 0.000 0.257 4010 G HA3 -0.267 3.693 3.960 0.000 0.000 0.257 4010 G C -0.078 174.869 174.900 0.079 0.000 1.042 4010 G CA 0.074 45.191 45.100 0.028 0.000 0.791 4010 G HN 0.250 nan 8.290 nan 0.000 0.502 4011 L N 0.000 121.242 121.223 0.031 0.000 2.319 4011 L HA 0.847 5.187 4.340 0.000 0.000 0.267 4011 L C 0.827 177.683 176.870 -0.022 0.000 1.011 4011 L CA -0.567 54.281 54.840 0.014 0.000 0.818 4011 L CB 2.276 44.347 42.059 0.020 0.000 1.316 4011 L HN 0.336 nan 8.230 nan 0.000 0.432 4012 T N -3.154 111.387 114.554 -0.023 0.000 2.940 4012 T HA 0.384 4.734 4.350 0.000 0.000 0.288 4012 T C 0.576 175.259 174.700 -0.029 0.000 1.045 4012 T CA -0.913 61.166 62.100 -0.035 0.000 1.018 4012 T CB 1.937 70.785 68.868 -0.033 0.000 1.151 4012 T HN 0.494 nan 8.240 nan 0.000 0.529 4013 K N 0.261 120.643 120.400 -0.030 0.000 2.147 4013 K HA -0.083 4.237 4.320 0.000 0.000 0.205 4013 K C 2.031 178.617 176.600 -0.023 0.000 1.049 4013 K CA 1.077 57.349 56.287 -0.025 0.000 0.936 4013 K CB -0.263 32.223 32.500 -0.024 0.000 0.722 4013 K HN 0.492 nan 8.250 nan 0.000 0.446 4014 N N 1.442 120.128 118.700 -0.024 0.000 2.289 4014 N HA -0.146 4.594 4.740 0.000 0.000 0.184 4014 N C 0.896 176.392 175.510 -0.023 0.000 1.016 4014 N CA 1.229 54.265 53.050 -0.022 0.000 0.872 4014 N CB -0.048 38.426 38.487 -0.023 0.000 0.973 4014 N HN 0.109 nan 8.380 nan 0.000 0.433 4015 D N -0.340 120.046 120.400 -0.024 0.000 2.264 4015 D HA -0.052 4.588 4.640 0.000 0.000 0.208 4015 D C 1.553 177.839 176.300 -0.023 0.000 0.966 4015 D CA 0.526 54.510 54.000 -0.026 0.000 0.864 4015 D CB 0.056 40.843 40.800 -0.022 0.000 0.933 4015 D HN 0.394 nan 8.370 nan 0.000 0.499 4016 L N -0.184 121.027 121.223 -0.020 0.000 2.446 4016 L HA 0.072 4.412 4.340 0.000 0.000 0.219 4016 L C 0.284 177.143 176.870 -0.019 0.000 1.116 4016 L CA 0.153 54.982 54.840 -0.018 0.000 0.844 4016 L CB -0.283 41.763 42.059 -0.021 0.000 0.970 4016 L HN -0.051 nan 8.230 nan 0.000 0.457 4017 Q N 0.398 120.187 119.800 -0.020 0.000 2.439 4017 Q HA -0.250 4.090 4.340 0.000 0.000 0.325 4017 Q C 1.033 177.023 176.000 -0.018 0.000 1.372 4017 Q CA 0.371 56.164 55.803 -0.018 0.000 0.909 4017 Q CB -2.008 26.721 28.738 -0.016 0.000 1.167 4017 Q HN 0.716 nan 8.270 nan 0.000 0.418 4018 G N -1.598 107.190 108.800 -0.019 0.000 2.155 4018 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 4018 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 4018 G C 0.334 175.218 174.900 -0.026 0.000 0.983 4018 G CA 0.391 45.479 45.100 -0.020 0.000 0.676 4018 G HN 1.189 nan 8.290 nan 0.000 0.528 4019 A N -0.758 122.044 122.820 -0.031 0.000 2.462 4019 A HA 0.630 4.950 4.320 0.000 0.000 0.243 4019 A C 1.013 178.561 177.584 -0.061 0.000 1.076 4019 A CA 1.200 53.211 52.037 -0.043 0.000 0.773 4019 A CB 0.337 19.311 19.000 -0.042 0.000 1.010 4019 A HN 0.567 nan 8.150 nan 0.000 0.493 4020 Q N 0.345 120.098 119.800 -0.077 0.000 2.140 4020 Q HA 0.328 4.668 4.340 0.000 0.000 0.227 4020 Q C -0.629 175.273 176.000 -0.163 0.000 0.798 4020 Q CA -0.007 55.737 55.803 -0.099 0.000 0.987 4020 Q CB 0.809 29.508 28.738 -0.064 0.000 1.161 4020 Q HN 0.717 nan 8.270 nan 0.000 0.480 4021 L N 0.560 121.686 121.223 -0.162 0.000 2.386 4021 L HA 0.852 5.192 4.340 0.000 0.000 0.271 4021 L C -1.794 174.948 176.870 -0.213 0.000 0.993 4021 L CA -0.658 54.057 54.840 -0.207 0.000 0.819 4021 L CB 1.752 43.737 42.059 -0.124 0.000 1.294 4021 L HN -0.077 nan 8.230 nan 0.000 0.414 4022 A N 5.596 128.232 122.820 -0.306 0.000 2.393 4022 A HA 0.715 5.035 4.320 0.000 0.000 0.306 4022 A C -1.102 176.423 177.584 -0.098 0.000 1.050 4022 A CA -0.529 51.389 52.037 -0.197 0.000 0.724 4022 A CB 1.209 20.056 19.000 -0.255 0.000 1.248 4022 A HN 0.669 nan 8.150 nan 0.000 0.424 4023 I N 2.577 123.135 120.570 -0.021 0.000 2.331 4023 I HA 0.380 4.550 4.170 0.000 0.000 0.292 4023 I C -0.252 175.898 176.117 0.055 0.000 0.998 4023 I CA -0.717 60.592 61.300 0.015 0.000 1.267 4023 I CB 1.801 39.803 38.000 0.004 0.000 1.386 4023 I HN 0.479 nan 8.210 nan 0.000 0.476 4024 V N 6.113 126.078 119.914 0.086 0.000 2.284 4024 V HA 0.571 4.691 4.120 0.000 0.000 0.274 4024 V C -2.590 173.549 176.094 0.075 0.000 1.023 4024 V CA -1.816 60.549 62.300 0.108 0.000 0.808 4024 V CB 0.599 32.525 31.823 0.172 0.000 1.035 4024 V HN 0.469 nan 8.190 nan 0.000 0.445 4025 P HA 0.409 nan 4.420 nan 0.000 0.280 4025 P C 0.724 178.051 177.300 0.045 0.000 1.272 4025 P CA -0.007 63.115 63.100 0.035 0.000 0.819 4025 P CB 2.289 33.997 31.700 0.013 0.000 1.122 4026 G N -0.439 108.378 108.800 0.030 0.000 2.437 4026 G HA2 -0.051 3.909 3.960 0.000 0.000 0.212 4026 G HA3 -0.051 3.909 3.960 0.000 0.000 0.212 4026 G C 0.266 175.175 174.900 0.016 0.000 1.174 4026 G CA 0.423 45.540 45.100 0.029 0.000 0.811 4026 G HN 0.498 nan 8.290 nan 0.000 0.537 4027 D N 0.715 121.117 120.400 0.003 0.000 2.339 4027 D HA 0.265 4.905 4.640 0.000 0.000 0.256 4027 D C -1.354 174.941 176.300 -0.008 0.000 1.214 4027 D CA -2.249 51.745 54.000 -0.010 0.000 0.877 4027 D CB 1.794 42.583 40.800 -0.018 0.000 1.111 4027 D HN -0.065 nan 8.370 nan 0.000 0.478 4028 P HA -0.155 nan 4.420 nan 0.000 0.217 4028 P C 0.767 178.060 177.300 -0.012 0.000 1.151 4028 P CA 1.147 64.254 63.100 0.011 0.000 0.849 4028 P CB 0.266 31.971 31.700 0.009 0.000 0.787 4029 E N -1.013 119.170 120.200 -0.028 0.000 2.265 4029 E HA -0.138 4.212 4.350 0.000 0.000 0.196 4029 E C 1.677 178.225 176.600 -0.086 0.000 0.996 4029 E CA 0.544 56.914 56.400 -0.049 0.000 0.832 4029 E CB -0.121 29.554 29.700 -0.041 0.000 0.756 4029 E HN 0.180 nan 8.360 nan 0.000 0.491 4030 R N 0.276 120.730 120.500 -0.077 0.000 2.299 4030 R HA 0.026 4.366 4.340 0.000 0.000 0.197 4030 R C 2.057 178.271 176.300 -0.143 0.000 0.971 4030 R CA 0.184 56.225 56.100 -0.097 0.000 1.030 4030 R CB -0.351 29.912 30.300 -0.061 0.000 0.932 4030 R HN 0.090 nan 8.270 nan 0.000 0.477 4031 V N 1.268 121.087 119.914 -0.158 0.000 2.216 4031 V HA -0.275 3.845 4.120 0.000 0.000 0.243 4031 V C 2.466 178.258 176.094 -0.503 0.000 1.044 4031 V CA 2.206 64.371 62.300 -0.225 0.000 0.995 4031 V CB -0.579 31.168 31.823 -0.127 0.000 0.633 4031 V HN 0.343 nan 8.190 nan 0.000 0.446 4032 E N 0.427 120.131 120.200 -0.827 0.000 2.147 4032 E HA -0.303 4.047 4.350 0.000 0.000 0.199 4032 E C 2.145 178.356 176.600 -0.648 0.000 1.005 4032 E CA 1.788 57.445 56.400 -1.238 0.000 0.810 4032 E CB -0.145 28.951 29.700 -1.006 0.000 0.736 4032 E HN 0.594 nan 8.360 nan 0.000 0.460 4033 K N -0.105 120.066 120.400 -0.382 0.000 2.283 4033 K HA -0.084 4.236 4.320 0.000 0.000 0.202 4033 K C 2.039 178.524 176.600 -0.192 0.000 1.048 4033 K CA 0.743 56.888 56.287 -0.238 0.000 0.948 4033 K CB 0.115 32.517 32.500 -0.164 0.000 0.742 4033 K HN 0.280 nan 8.250 nan 0.000 0.458 4034 I N 0.911 121.361 120.570 -0.200 0.000 2.277 4034 I HA -0.107 4.063 4.170 0.000 0.000 0.243 4034 I C 2.506 178.551 176.117 -0.119 0.000 1.094 4034 I CA 0.955 62.178 61.300 -0.127 0.000 1.393 4034 I CB -1.391 36.552 38.000 -0.095 0.000 1.078 4034 I HN 0.020 nan 8.210 nan 0.000 0.417 4035 A N 1.271 123.987 122.820 -0.173 0.000 1.940 4035 A HA -0.148 4.172 4.320 0.000 0.000 0.219 4035 A C 2.519 180.062 177.584 -0.067 0.000 1.176 4035 A CA 1.975 53.962 52.037 -0.084 0.000 0.631 4035 A CB -0.840 18.126 19.000 -0.055 0.000 0.814 4035 A HN 0.411 nan 8.150 nan 0.000 0.446 4036 A N -1.101 121.627 122.820 -0.153 0.000 2.084 4036 A HA -0.062 4.258 4.320 0.000 0.000 0.221 4036 A C 1.806 179.363 177.584 -0.045 0.000 1.161 4036 A CA 1.701 53.682 52.037 -0.093 0.000 0.653 4036 A CB -0.413 18.508 19.000 -0.131 0.000 0.802 4036 A HN 0.419 nan 8.150 nan 0.000 0.457 4037 L N -1.429 119.766 121.223 -0.047 0.000 2.558 4037 L HA 0.242 4.583 4.340 0.000 0.000 0.225 4037 L C 1.108 177.972 176.870 -0.010 0.000 1.128 4037 L CA 0.685 55.509 54.840 -0.027 0.000 0.868 4037 L CB -0.281 41.759 42.059 -0.032 0.000 1.006 4037 L HN 0.391 nan 8.230 nan 0.000 0.454 4038 M N -1.868 117.733 119.600 0.001 0.000 2.792 4038 M HA 0.290 4.770 4.480 0.000 0.000 0.294 4038 M C -0.402 175.914 176.300 0.027 0.000 1.215 4038 M CA -0.905 54.403 55.300 0.013 0.000 0.883 4038 M CB 0.886 33.498 32.600 0.019 0.000 1.620 4038 M HN -0.211 nan 8.290 nan 0.000 0.511 4039 D N 0.970 121.386 120.400 0.026 0.000 2.329 4039 D HA 0.147 4.787 4.640 0.000 0.000 0.246 4039 D C -0.359 175.968 176.300 0.044 0.000 1.111 4039 D CA -0.026 53.992 54.000 0.030 0.000 0.941 4039 D CB 0.604 41.416 40.800 0.019 0.000 1.169 4039 D HN 0.441 nan 8.370 nan 0.000 0.441 4040 K N -0.313 120.113 120.400 0.044 0.000 3.356 4040 K HA -0.152 4.168 4.320 0.000 0.000 0.270 4040 K C -2.230 174.417 176.600 0.077 0.000 0.901 4040 K CA 0.153 56.468 56.287 0.048 0.000 0.688 4040 K CB -1.405 31.111 32.500 0.027 0.000 1.460 4040 K HN 0.352 nan 8.250 nan 0.000 0.458 4041 P HA 0.137 nan 4.420 nan 0.000 0.282 4041 P C -0.174 177.290 177.300 0.272 0.000 1.262 4041 P CA -0.207 63.047 63.100 0.256 0.000 0.773 4041 P CB 1.356 33.228 31.700 0.286 0.000 0.879 4042 V N 0.255 120.234 119.914 0.108 0.000 3.007 4042 V HA 0.609 4.729 4.120 0.000 0.000 0.311 4042 V C -0.266 175.207 176.094 -1.036 0.000 1.120 4042 V CA -1.586 60.503 62.300 -0.351 0.000 0.980 4042 V CB 1.961 33.652 31.823 -0.220 0.000 1.033 4042 V HN 0.354 nan 8.190 nan 0.000 0.429 4043 K N 2.376 121.762 120.400 -1.690 0.000 2.326 4043 K HA 0.492 4.812 4.320 0.000 0.000 0.275 4043 K C -0.230 175.895 176.600 -0.791 0.000 1.018 4043 K CA 0.201 55.373 56.287 -1.858 0.000 0.962 4043 K CB 0.891 32.717 32.500 -1.124 0.000 0.953 4043 K HN 0.817 nan 8.250 nan 0.000 0.475 4044 L N 1.461 122.354 121.223 -0.550 0.000 2.670 4044 L HA 0.507 4.847 4.340 0.000 0.000 0.177 4044 L C 0.261 177.044 176.870 -0.145 0.000 1.181 4044 L CA 0.192 54.891 54.840 -0.236 0.000 0.856 4044 L CB 0.112 42.107 42.059 -0.108 0.000 1.205 4044 L HN 0.795 nan 8.230 nan 0.000 0.506 4045 A N -0.966 121.803 122.820 -0.085 0.000 2.610 4045 A HA 0.628 4.948 4.320 0.000 0.000 0.291 4045 A C -1.300 176.233 177.584 -0.085 0.000 1.086 4045 A CA -0.241 51.754 52.037 -0.070 0.000 0.677 4045 A CB 1.809 20.842 19.000 0.056 0.000 1.278 4045 A HN -0.033 nan 8.150 nan 0.000 0.414 4046 S N 0.577 116.088 115.700 -0.314 0.000 2.750 4046 S HA 0.654 5.124 4.470 0.000 0.000 0.276 4046 S C -1.820 172.446 174.600 -0.557 0.000 1.165 4046 S CA -0.494 57.557 58.200 -0.249 0.000 1.047 4046 S CB 0.395 63.530 63.200 -0.107 0.000 1.056 4046 S HN 0.726 nan 8.310 nan 0.000 0.481 4047 H N 4.455 123.619 119.070 0.157 0.000 3.018 4047 H HA 0.522 5.078 4.556 0.000 0.000 0.334 4047 H C 0.404 175.813 175.328 0.136 0.000 0.983 4047 H CA -0.542 55.601 56.048 0.159 0.000 1.363 4047 H CB 1.221 31.111 29.762 0.213 0.000 1.668 4047 H HN 0.686 nan 8.280 nan 0.000 0.513 4048 R N 1.084 121.657 120.500 0.122 0.000 3.878 4048 R HA -0.246 4.094 4.340 0.000 0.000 0.446 4048 R C 0.791 176.977 176.300 -0.191 0.000 0.241 4048 R CA 1.281 57.350 56.100 -0.052 0.000 1.411 4048 R CB -0.969 29.270 30.300 -0.100 0.000 1.019 4048 R HN 0.668 nan 8.270 nan 0.000 0.555 4049 E N 1.051 120.961 120.200 -0.483 0.000 2.516 4049 E HA 0.077 4.427 4.350 0.000 0.000 0.199 4049 E C 0.138 176.536 176.600 -0.335 0.000 1.069 4049 E CA 0.573 56.715 56.400 -0.429 0.000 0.876 4049 E CB -0.219 29.190 29.700 -0.486 0.000 0.843 4049 E HN 0.317 nan 8.360 nan 0.000 0.530 4050 F N 1.519 121.517 119.950 0.080 0.000 2.384 4050 F HA 0.212 4.739 4.527 -0.000 0.000 0.359 4050 F C 0.469 176.322 175.800 0.088 0.000 1.143 4050 F CA -0.902 57.155 58.000 0.095 0.000 1.216 4050 F CB 0.418 39.497 39.000 0.132 0.000 1.512 4050 F HN -0.235 nan 8.300 nan 0.000 0.573 4051 T N -0.554 114.137 114.554 0.227 0.000 2.770 4051 T HA 0.624 4.974 4.350 0.000 0.000 0.283 4051 T C -0.137 174.708 174.700 0.243 0.000 0.988 4051 T CA -0.735 61.478 62.100 0.189 0.000 0.957 4051 T CB 1.372 70.336 68.868 0.160 0.000 0.930 4051 T HN 0.389 nan 8.240 nan 0.000 0.443 4052 S N 2.648 118.488 115.700 0.233 0.000 2.578 4052 S HA 0.858 5.328 4.470 0.000 0.000 0.301 4052 S C -1.408 173.373 174.600 0.301 0.000 1.091 4052 S CA -0.958 57.387 58.200 0.242 0.000 1.032 4052 S CB 0.950 64.240 63.200 0.149 0.000 1.064 4052 S HN 0.833 nan 8.310 nan 0.000 0.508 4053 W N 0.284 121.595 121.300 0.019 0.000 3.083 4053 W HA 0.658 5.318 4.660 -0.000 0.000 0.333 4053 W C -0.185 176.334 176.519 0.001 0.000 1.217 4053 W CA -0.707 56.642 57.345 0.007 0.000 1.170 4053 W CB 1.959 31.422 29.460 0.004 0.000 1.437 4053 W HN 0.770 nan 8.180 nan 0.000 0.557 4054 R N 1.500 122.111 120.500 0.185 0.000 2.686 4054 R HA 0.884 5.224 4.340 0.000 0.000 0.286 4054 R C -0.727 175.653 176.300 0.133 0.000 0.969 4054 R CA -0.333 55.832 56.100 0.108 0.000 0.898 4054 R CB 1.852 32.168 30.300 0.026 0.000 1.183 4054 R HN 0.648 nan 8.270 nan 0.000 0.456 4055 A N 2.331 125.209 122.820 0.097 0.000 2.973 4055 A HA 0.610 4.930 4.320 0.000 0.000 0.267 4055 A C -1.467 176.144 177.584 0.044 0.000 1.210 4055 A CA -0.577 51.513 52.037 0.088 0.000 0.749 4055 A CB 1.648 20.704 19.000 0.094 0.000 1.373 4055 A HN 0.688 nan 8.150 nan 0.000 0.585 4056 E N -0.966 119.254 120.200 0.034 0.000 2.321 4056 E HA 0.558 4.908 4.350 0.000 0.000 0.278 4056 E C -2.451 174.156 176.600 0.011 0.000 0.902 4056 E CA -0.512 55.898 56.400 0.017 0.000 0.758 4056 E CB 1.930 31.638 29.700 0.015 0.000 1.213 4056 E HN 0.395 nan 8.360 nan 0.000 0.426 4057 L N 4.209 125.434 121.223 0.003 0.000 2.415 4057 L HA 0.348 4.688 4.340 0.000 0.000 0.268 4057 L C -1.257 175.611 176.870 -0.004 0.000 0.984 4057 L CA -0.037 54.802 54.840 -0.001 0.000 0.853 4057 L CB 1.436 43.492 42.059 -0.006 0.000 1.215 4057 L HN 0.660 nan 8.230 nan 0.000 0.419 4058 D N 3.637 124.035 120.400 -0.002 0.000 2.723 4058 D HA -0.176 4.464 4.640 0.000 0.000 0.236 4058 D C 1.179 177.477 176.300 -0.003 0.000 1.138 4058 D CA 1.522 55.520 54.000 -0.003 0.000 0.676 4058 D CB -1.243 39.554 40.800 -0.006 0.000 1.069 4058 D HN 1.088 nan 8.370 nan 0.000 0.430 4059 G N -0.905 107.894 108.800 -0.002 0.000 2.168 4059 G HA2 -0.366 3.594 3.960 0.000 0.000 0.257 4059 G HA3 -0.366 3.594 3.960 0.000 0.000 0.257 4059 G C 0.100 174.997 174.900 -0.005 0.000 0.997 4059 G CA 0.678 45.776 45.100 -0.002 0.000 0.708 4059 G HN 0.390 nan 8.290 nan 0.000 0.520 4060 K N 0.380 120.776 120.400 -0.006 0.000 2.307 4060 K HA 0.693 5.013 4.320 0.000 0.000 0.263 4060 K C 0.465 177.060 176.600 -0.009 0.000 0.973 4060 K CA -0.012 56.269 56.287 -0.010 0.000 0.846 4060 K CB 1.849 34.341 32.500 -0.013 0.000 1.100 4060 K HN 0.597 nan 8.250 nan 0.000 0.438 4061 A N 2.678 125.491 122.820 -0.011 0.000 2.511 4061 A HA 0.313 4.633 4.320 0.000 0.000 0.242 4061 A C -0.068 177.506 177.584 -0.016 0.000 1.069 4061 A CA -0.077 51.954 52.037 -0.010 0.000 0.763 4061 A CB 0.265 19.258 19.000 -0.013 0.000 1.001 4061 A HN 0.433 nan 8.150 nan 0.000 0.498 4062 V N 3.223 123.133 119.914 -0.007 0.000 2.925 4062 V HA 0.589 4.709 4.120 0.000 0.000 0.311 4062 V C -0.533 175.565 176.094 0.005 0.000 1.104 4062 V CA -0.332 61.959 62.300 -0.014 0.000 0.954 4062 V CB 1.935 33.752 31.823 -0.010 0.000 1.022 4062 V HN 1.034 nan 8.190 nan 0.000 0.427 4063 I N 3.202 123.768 120.570 -0.007 0.000 2.785 4063 I HA 0.889 5.059 4.170 0.000 0.000 0.302 4063 I C -1.119 175.022 176.117 0.040 0.000 1.069 4063 I CA -0.465 60.853 61.300 0.029 0.000 1.045 4063 I CB 2.385 40.393 38.000 0.013 0.000 1.236 4063 I HN 0.268 nan 8.210 nan 0.000 0.429 4064 V N 4.911 124.883 119.914 0.097 0.000 2.487 4064 V HA 0.578 4.698 4.120 0.000 0.000 0.298 4064 V C -0.684 175.489 176.094 0.131 0.000 1.028 4064 V CA -0.428 61.925 62.300 0.089 0.000 0.860 4064 V CB 1.237 33.100 31.823 0.066 0.000 0.991 4064 V HN 1.020 nan 8.190 nan 0.000 0.427 4065 C N 4.353 123.724 119.300 0.119 0.000 2.608 4065 C HA 0.729 5.189 4.460 0.000 0.000 0.325 4065 C C 0.471 175.555 174.990 0.156 0.000 1.147 4065 C CA -0.371 58.740 59.018 0.155 0.000 1.359 4065 C CB 1.461 29.292 27.740 0.152 0.000 1.912 4065 C HN 1.067 nan 8.230 nan 0.000 0.466 4066 S N 2.702 118.507 115.700 0.175 0.000 2.601 4066 S HA 0.442 4.912 4.470 0.000 0.000 0.271 4066 S C 0.760 175.501 174.600 0.235 0.000 1.305 4066 S CA 0.335 58.626 58.200 0.151 0.000 1.022 4066 S CB 1.346 64.608 63.200 0.102 0.000 0.940 4066 S HN 1.048 nan 8.310 nan 0.000 0.525 4067 T N -1.598 113.062 114.554 0.177 0.000 3.044 4067 T HA 0.538 4.888 4.350 0.000 0.000 0.260 4067 T C 1.134 175.916 174.700 0.136 0.000 1.019 4067 T CA 0.312 62.549 62.100 0.228 0.000 0.921 4067 T CB -0.858 68.095 68.868 0.142 0.000 1.053 4067 T HN 1.903 nan 8.240 nan 0.000 0.533 4068 G N 1.754 110.571 108.800 0.027 0.000 2.750 4068 G HA2 -0.143 3.817 3.960 0.000 0.000 0.228 4068 G HA3 -0.143 3.817 3.960 0.000 0.000 0.228 4068 G C -0.564 174.326 174.900 -0.017 0.000 1.367 4068 G CA -0.428 44.638 45.100 -0.056 0.000 0.871 4068 G HN 0.643 nan 8.290 nan 0.000 0.560 4069 I N 2.202 122.752 120.570 -0.033 0.000 2.342 4069 I HA 0.531 4.701 4.170 0.000 0.000 0.291 4069 I C 1.110 177.227 176.117 0.000 0.000 1.010 4069 I CA 0.779 62.073 61.300 -0.009 0.000 1.308 4069 I CB 0.547 38.538 38.000 -0.015 0.000 1.400 4069 I HN 2.025 nan 8.210 nan 0.000 0.488 4070 G N 3.992 112.800 108.800 0.013 0.000 2.699 4070 G HA2 -0.122 3.838 3.960 0.000 0.000 0.686 4070 G HA3 -0.122 3.838 3.960 0.000 0.000 0.686 4070 G C 0.560 175.467 174.900 0.012 0.000 1.301 4070 G CA -0.410 44.697 45.100 0.013 0.000 0.816 4070 G HN 0.929 nan 8.290 nan 0.000 0.595 4071 G N -0.029 108.774 108.800 0.005 0.000 2.422 4071 G HA2 0.154 4.114 3.960 0.000 0.000 0.218 4071 G HA3 0.154 4.114 3.960 0.000 0.000 0.218 4071 G C 0.082 174.982 174.900 0.001 0.000 1.140 4071 G CA 1.891 46.989 45.100 -0.004 0.000 0.775 4071 G HN 0.670 nan 8.290 nan 0.000 0.545 4072 P HA -0.062 nan 4.420 nan 0.000 0.215 4072 P C 2.319 179.643 177.300 0.040 0.000 1.153 4072 P CA 1.483 64.583 63.100 0.001 0.000 0.853 4072 P CB 0.019 31.715 31.700 -0.006 0.000 0.788 4073 S N -1.413 114.321 115.700 0.057 0.000 2.343 4073 S HA -0.136 4.334 4.470 0.000 0.000 0.219 4073 S C 1.929 176.651 174.600 0.202 0.000 1.033 4073 S CA 2.002 60.289 58.200 0.146 0.000 1.014 4073 S CB -1.362 61.875 63.200 0.062 0.000 0.915 4073 S HN 0.168 nan 8.310 nan 0.000 0.435 4074 T N 1.999 116.616 114.554 0.105 0.000 2.737 4074 T HA -0.152 4.198 4.350 0.000 0.000 0.269 4074 T C 2.176 176.857 174.700 -0.033 0.000 1.040 4074 T CA 1.757 63.885 62.100 0.047 0.000 1.142 4074 T CB -0.642 68.222 68.868 -0.007 0.000 0.861 4074 T HN 0.685 nan 8.240 nan 0.000 0.456 4075 S N 1.185 116.869 115.700 -0.027 0.000 2.399 4075 S HA -0.024 4.446 4.470 0.000 0.000 0.231 4075 S C 2.057 176.644 174.600 -0.022 0.000 1.022 4075 S CA 0.753 58.930 58.200 -0.039 0.000 0.983 4075 S CB -0.699 62.569 63.200 0.115 0.000 0.803 4075 S HN 0.518 nan 8.310 nan 0.000 0.480 4076 I N 2.128 122.682 120.570 -0.028 0.000 2.193 4076 I HA -0.090 4.080 4.170 0.000 0.000 0.240 4076 I C 3.133 179.114 176.117 -0.227 0.000 1.084 4076 I CA 1.079 62.305 61.300 -0.122 0.000 1.365 4076 I CB -0.763 37.099 38.000 -0.230 0.000 1.064 4076 I HN 0.418 nan 8.210 nan 0.000 0.410 4077 A N 0.558 123.212 122.820 -0.277 0.000 1.883 4077 A HA -0.167 4.153 4.320 0.000 0.000 0.217 4077 A C 2.427 179.958 177.584 -0.087 0.000 1.186 4077 A CA 1.900 53.782 52.037 -0.258 0.000 0.624 4077 A CB -1.021 17.940 19.000 -0.065 0.000 0.822 4077 A HN 0.243 nan 8.150 nan 0.000 0.444 4078 V N 0.143 119.971 119.914 -0.143 0.000 2.295 4078 V HA -0.246 3.874 4.120 0.000 0.000 0.246 4078 V C 2.653 178.653 176.094 -0.156 0.000 1.049 4078 V CA 2.468 64.579 62.300 -0.315 0.000 1.024 4078 V CB -0.775 30.683 31.823 -0.608 0.000 0.648 4078 V HN 0.747 nan 8.190 nan 0.000 0.447 4079 E N 0.935 121.069 120.200 -0.111 0.000 2.058 4079 E HA -0.256 4.094 4.350 0.000 0.000 0.194 4079 E C 2.084 178.703 176.600 0.031 0.000 0.997 4079 E CA 2.095 58.487 56.400 -0.012 0.000 0.801 4079 E CB -0.328 29.402 29.700 0.051 0.000 0.746 4079 E HN 0.688 nan 8.360 nan 0.000 0.450 4080 E N -0.230 119.975 120.200 0.010 0.000 2.152 4080 E HA -0.083 4.267 4.350 0.000 0.000 0.192 4080 E C 2.301 178.924 176.600 0.038 0.000 0.983 4080 E CA 0.812 57.220 56.400 0.014 0.000 0.818 4080 E CB -0.102 29.584 29.700 -0.023 0.000 0.758 4080 E HN 0.299 nan 8.360 nan 0.000 0.467 4081 L N 0.698 121.974 121.223 0.088 0.000 2.056 4081 L HA -0.165 4.175 4.340 0.000 0.000 0.207 4081 L C 2.627 179.593 176.870 0.159 0.000 1.078 4081 L CA 0.925 55.846 54.840 0.136 0.000 0.749 4081 L CB -0.489 41.729 42.059 0.265 0.000 0.901 4081 L HN 0.141 nan 8.230 nan 0.000 0.433 4082 A N -0.347 122.621 122.820 0.247 0.000 1.892 4082 A HA -0.299 4.021 4.320 0.000 0.000 0.218 4082 A C 2.204 179.845 177.584 0.096 0.000 1.188 4082 A CA 1.868 54.027 52.037 0.204 0.000 0.631 4082 A CB -0.592 18.506 19.000 0.164 0.000 0.822 4082 A HN 0.485 nan 8.150 nan 0.000 0.447 4083 Q N -0.678 119.162 119.800 0.067 0.000 2.135 4083 Q HA -0.123 4.217 4.340 0.000 0.000 0.204 4083 Q C 1.979 177.988 176.000 0.015 0.000 0.981 4083 Q CA 1.521 57.343 55.803 0.033 0.000 0.856 4083 Q CB -0.327 28.421 28.738 0.017 0.000 0.902 4083 Q HN 0.712 nan 8.270 nan 0.000 0.425 4084 L N -1.620 119.611 121.223 0.014 0.000 2.376 4084 L HA -0.003 4.337 4.340 0.000 0.000 0.219 4084 L C 1.452 178.320 176.870 -0.003 0.000 1.133 4084 L CA 0.885 55.723 54.840 -0.003 0.000 0.816 4084 L CB 0.069 42.124 42.059 -0.006 0.000 0.933 4084 L HN 0.475 nan 8.230 nan 0.000 0.449 4085 G N -0.778 108.027 108.800 0.008 0.000 2.485 4085 G HA2 -0.145 3.815 3.960 0.000 0.000 0.181 4085 G HA3 -0.145 3.815 3.960 0.000 0.000 0.181 4085 G C 0.029 174.914 174.900 -0.025 0.000 0.999 4085 G CA -0.654 44.443 45.100 -0.004 0.000 0.721 4085 G HN 0.056 nan 8.290 nan 0.000 0.486 4086 I N 1.541 122.082 120.570 -0.048 0.000 2.692 4086 I HA 0.392 4.562 4.170 0.000 0.000 0.284 4086 I C 1.524 177.577 176.117 -0.108 0.000 1.159 4086 I CA 0.196 61.388 61.300 -0.180 0.000 1.423 4086 I CB 0.889 38.633 38.000 -0.427 0.000 1.380 4086 I HN 0.028 nan 8.210 nan 0.000 0.580 4087 R N 2.392 122.804 120.500 -0.147 0.000 2.453 4087 R HA 0.254 4.594 4.340 0.000 0.000 0.233 4087 R C -0.330 175.972 176.300 0.003 0.000 0.895 4087 R CA 0.172 56.273 56.100 0.001 0.000 1.028 4087 R CB 0.351 30.657 30.300 0.009 0.000 1.255 4087 R HN 0.564 nan 8.270 nan 0.000 0.571 4088 T N 1.353 115.788 114.554 -0.198 0.000 2.824 4088 T HA 0.588 4.938 4.350 0.000 0.000 0.282 4088 T C -0.988 173.505 174.700 -0.346 0.000 0.993 4088 T CA -0.272 61.759 62.100 -0.115 0.000 0.967 4088 T CB 1.271 70.091 68.868 -0.081 0.000 0.960 4088 T HN -0.175 nan 8.240 nan 0.000 0.441 4089 F N 2.665 122.610 119.950 -0.010 0.000 2.477 4089 F HA 0.550 5.077 4.527 0.000 0.000 0.335 4089 F C -0.242 175.552 175.800 -0.011 0.000 1.130 4089 F CA -1.082 56.911 58.000 -0.011 0.000 0.948 4089 F CB 1.298 40.287 39.000 -0.019 0.000 1.154 4089 F HN 0.214 nan 8.300 nan 0.000 0.439 4090 L N 4.338 125.629 121.223 0.113 0.000 2.316 4090 L HA 0.526 4.866 4.340 0.000 0.000 0.280 4090 L C -0.100 176.813 176.870 0.072 0.000 1.006 4090 L CA -0.692 54.189 54.840 0.069 0.000 0.836 4090 L CB 1.809 43.880 42.059 0.020 0.000 1.221 4090 L HN 0.583 nan 8.230 nan 0.000 0.418 4091 R N 4.116 124.656 120.500 0.066 0.000 2.254 4091 R HA 0.485 4.825 4.340 0.000 0.000 0.318 4091 R C -0.913 175.405 176.300 0.030 0.000 1.031 4091 R CA -0.450 55.682 56.100 0.052 0.000 0.905 4091 R CB 1.208 31.535 30.300 0.044 0.000 1.050 4091 R HN 0.481 nan 8.270 nan 0.000 0.456 4092 I N 3.501 124.087 120.570 0.025 0.000 2.530 4092 I HA 0.708 4.878 4.170 0.000 0.000 0.297 4092 I C -0.626 175.498 176.117 0.012 0.000 1.011 4092 I CA -0.043 61.265 61.300 0.013 0.000 1.107 4092 I CB 1.641 39.644 38.000 0.005 0.000 1.285 4092 I HN 0.869 nan 8.210 nan 0.000 0.436 4093 G N 4.243 113.048 108.800 0.009 0.000 2.489 4093 G HA2 0.440 4.400 3.960 0.000 0.000 0.291 4093 G HA3 0.440 4.400 3.960 0.000 0.000 0.291 4093 G C -1.199 173.707 174.900 0.009 0.000 1.487 4093 G CA -0.431 44.674 45.100 0.009 0.000 0.795 4093 G HN 0.719 nan 8.290 nan 0.000 0.513 4094 T N -1.729 112.831 114.554 0.010 0.000 2.867 4094 T HA 0.788 5.138 4.350 0.000 0.000 0.282 4094 T C 0.054 174.763 174.700 0.015 0.000 1.000 4094 T CA -0.353 61.754 62.100 0.012 0.000 1.042 4094 T CB 2.181 71.055 68.868 0.010 0.000 0.973 4094 T HN 0.931 nan 8.240 nan 0.000 0.465 4095 T N 0.159 114.720 114.554 0.012 0.000 2.804 4095 T HA 0.753 5.103 4.350 0.000 0.000 0.290 4095 T C -0.475 174.227 174.700 0.004 0.000 1.099 4095 T CA -0.459 61.646 62.100 0.008 0.000 1.011 4095 T CB 1.372 70.242 68.868 0.002 0.000 1.291 4095 T HN 1.098 nan 8.240 nan 0.000 0.523 4096 G N 0.598 109.397 108.800 -0.002 0.000 2.470 4096 G HA2 0.678 4.638 3.960 0.000 0.000 0.320 4096 G HA3 0.678 4.638 3.960 0.000 0.000 0.320 4096 G C -0.567 174.331 174.900 -0.004 0.000 1.245 4096 G CA -0.316 44.781 45.100 -0.004 0.000 0.935 4096 G HN 0.906 nan 8.290 nan 0.000 0.476 4097 A N 1.789 124.597 122.820 -0.020 0.000 2.316 4097 A HA 0.619 4.939 4.320 0.000 0.000 0.284 4097 A C 0.968 178.535 177.584 -0.027 0.000 1.115 4097 A CA -0.631 51.377 52.037 -0.048 0.000 0.812 4097 A CB 0.422 19.373 19.000 -0.083 0.000 1.064 4097 A HN 1.285 nan 8.150 nan 0.000 0.489 4098 I N -1.942 118.598 120.570 -0.050 0.000 4.081 4098 I HA 0.348 4.518 4.170 0.000 0.000 0.333 4098 I C 0.228 176.338 176.117 -0.012 0.000 1.413 4098 I CA -0.111 61.181 61.300 -0.013 0.000 1.110 4098 I CB 0.213 38.190 38.000 -0.038 0.000 1.082 4098 I HN 0.480 nan 8.210 nan 0.000 0.402 4099 Q N 2.040 121.814 119.800 -0.043 0.000 2.293 4099 Q HA 0.479 4.819 4.340 0.000 0.000 0.261 4099 Q C -2.040 173.953 176.000 -0.012 0.000 0.960 4099 Q CA -2.019 53.778 55.803 -0.010 0.000 0.882 4099 Q CB 2.271 30.989 28.738 -0.032 0.000 1.275 4099 Q HN -0.071 nan 8.270 nan 0.000 0.445 4100 P HA -0.164 nan 4.420 nan 0.000 0.218 4100 P C 0.303 177.643 177.300 0.066 0.000 1.148 4100 P CA 1.243 64.374 63.100 0.051 0.000 0.822 4100 P CB 0.177 31.913 31.700 0.060 0.000 0.784 4101 H N -1.754 117.282 119.070 -0.057 0.000 2.539 4101 H HA 0.171 4.727 4.556 0.000 0.000 0.267 4101 H C 0.370 175.646 175.328 -0.086 0.000 0.982 4101 H CA -0.010 56.009 56.048 -0.048 0.000 1.146 4101 H CB -0.608 29.133 29.762 -0.036 0.000 1.382 4101 H HN 0.145 nan 8.280 nan 0.000 0.577 4102 I N 3.603 123.849 120.570 -0.539 0.000 2.291 4102 I HA 0.070 4.240 4.170 0.000 0.000 0.290 4102 I C -0.407 175.617 176.117 -0.155 0.000 1.050 4102 I CA -0.474 60.512 61.300 -0.523 0.000 1.245 4102 I CB 0.532 38.147 38.000 -0.641 0.000 1.405 4102 I HN 0.106 nan 8.210 nan 0.000 0.478 4103 N N 5.501 124.185 118.700 -0.027 0.000 2.476 4103 N HA 0.317 5.057 4.740 0.000 0.000 0.275 4103 N C -0.291 175.229 175.510 0.017 0.000 1.190 4103 N CA -0.614 52.439 53.050 0.005 0.000 0.977 4103 N CB 1.518 40.021 38.487 0.027 0.000 1.200 4103 N HN 0.115 nan 8.380 nan 0.000 0.515 4104 V N 0.453 120.375 119.914 0.013 0.000 2.694 4104 V HA 0.214 4.335 4.120 0.000 0.000 0.306 4104 V C 1.593 177.703 176.094 0.026 0.000 1.054 4104 V CA 1.291 63.601 62.300 0.018 0.000 1.161 4104 V CB 0.062 31.895 31.823 0.016 0.000 0.916 4104 V HN 1.061 nan 8.190 nan 0.000 0.490 4105 G N 3.252 112.071 108.800 0.032 0.000 2.217 4105 G HA2 -0.194 3.766 3.960 0.000 0.000 0.246 4105 G HA3 -0.194 3.766 3.960 0.000 0.000 0.246 4105 G C -0.022 174.897 174.900 0.032 0.000 0.990 4105 G CA 0.098 45.222 45.100 0.040 0.000 0.627 4105 G HN 0.686 nan 8.290 nan 0.000 0.522 4106 D N -0.036 120.386 120.400 0.036 0.000 2.357 4106 D HA 0.497 5.137 4.640 0.000 0.000 0.242 4106 D C 0.384 176.705 176.300 0.035 0.000 1.153 4106 D CA 0.081 54.104 54.000 0.039 0.000 0.918 4106 D CB 1.670 42.557 40.800 0.146 0.000 1.181 4106 D HN 0.170 nan 8.370 nan 0.000 0.435 4107 V N 2.361 122.274 119.914 -0.001 0.000 2.417 4107 V HA 0.322 4.442 4.120 0.000 0.000 0.291 4107 V C -0.167 175.940 176.094 0.021 0.000 1.024 4107 V CA -0.689 61.612 62.300 0.002 0.000 0.861 4107 V CB 1.239 33.046 31.823 -0.027 0.000 0.985 4107 V HN 0.270 nan 8.190 nan 0.000 0.436 4108 L N 5.765 127.011 121.223 0.038 0.000 2.296 4108 L HA 0.683 5.023 4.340 0.000 0.000 0.286 4108 L C -0.696 176.187 176.870 0.021 0.000 1.023 4108 L CA -0.814 54.055 54.840 0.048 0.000 0.812 4108 L CB 1.834 43.914 42.059 0.035 0.000 1.223 4108 L HN 0.290 nan 8.230 nan 0.000 0.421 4109 V N 1.725 121.651 119.914 0.021 0.000 2.409 4109 V HA 0.280 4.400 4.120 0.000 0.000 0.291 4109 V C 0.176 176.277 176.094 0.010 0.000 1.020 4109 V CA -0.409 61.895 62.300 0.007 0.000 0.848 4109 V CB 1.965 33.785 31.823 -0.004 0.000 0.990 4109 V HN 0.758 nan 8.190 nan 0.000 0.430 4110 T N 3.477 118.033 114.554 0.003 0.000 2.729 4110 T HA 0.169 4.519 4.350 0.000 0.000 0.296 4110 T C 1.376 176.079 174.700 0.007 0.000 0.928 4110 T CA 0.260 62.360 62.100 -0.001 0.000 1.045 4110 T CB 1.065 69.927 68.868 -0.010 0.000 0.902 4110 T HN 0.964 nan 8.240 nan 0.000 0.500 4111 T N 1.121 115.682 114.554 0.011 0.000 2.851 4111 T HA 0.413 4.763 4.350 0.000 0.000 0.262 4111 T C 0.808 175.518 174.700 0.017 0.000 1.043 4111 T CA 0.348 62.463 62.100 0.025 0.000 1.140 4111 T CB 0.133 69.021 68.868 0.033 0.000 0.872 4111 T HN 0.717 nan 8.240 nan 0.000 0.446 4112 A N -0.069 122.750 122.820 -0.002 0.000 2.602 4112 A HA 0.728 5.048 4.320 0.000 0.000 0.290 4112 A C -1.029 176.534 177.584 -0.034 0.000 1.114 4112 A CA -0.860 51.171 52.037 -0.010 0.000 0.683 4112 A CB 1.482 20.475 19.000 -0.013 0.000 1.281 4112 A HN 0.264 nan 8.150 nan 0.000 0.416 4113 S N -0.686 114.990 115.700 -0.039 0.000 2.568 4113 S HA 0.606 5.076 4.470 0.000 0.000 0.293 4113 S C -0.668 173.875 174.600 -0.096 0.000 1.089 4113 S CA -0.552 57.604 58.200 -0.074 0.000 0.945 4113 S CB 1.752 64.918 63.200 -0.056 0.000 1.077 4113 S HN 0.848 nan 8.310 nan 0.000 0.485 4114 V N 2.808 122.614 119.914 -0.181 0.000 2.470 4114 V HA 0.222 4.342 4.120 0.000 0.000 0.276 4114 V C 0.524 176.538 176.094 -0.133 0.000 1.040 4114 V CA -0.171 61.989 62.300 -0.233 0.000 1.008 4114 V CB 0.171 31.660 31.823 -0.556 0.000 0.990 4114 V HN 0.702 nan 8.190 nan 0.000 0.477 4115 R N 5.503 125.977 120.500 -0.044 0.000 3.268 4115 R HA 0.291 4.631 4.340 0.000 0.000 0.217 4115 R C -0.159 176.183 176.300 0.069 0.000 1.568 4115 R CA -0.078 56.036 56.100 0.023 0.000 1.322 4115 R CB -0.113 30.224 30.300 0.061 0.000 1.280 4115 R HN 0.655 nan 8.270 nan 0.000 0.667 4116 L N 2.200 123.469 121.223 0.076 0.000 3.036 4116 L HA 0.168 4.508 4.340 0.000 0.000 0.237 4116 L C 0.183 177.148 176.870 0.159 0.000 1.319 4116 L CA -0.346 54.607 54.840 0.189 0.000 1.112 4116 L CB -0.824 41.386 42.059 0.251 0.000 1.480 4116 L HN 0.484 nan 8.230 nan 0.000 0.506 4117 D N -1.343 119.127 120.400 0.117 0.000 2.727 4117 D HA 0.394 5.034 4.640 0.000 0.000 0.264 4117 D C 0.614 176.976 176.300 0.103 0.000 1.101 4117 D CA -0.215 53.840 54.000 0.093 0.000 1.122 4117 D CB 1.755 42.589 40.800 0.057 0.000 1.390 4117 D HN -0.061 nan 8.370 nan 0.000 0.606 4118 G N -1.070 107.776 108.800 0.077 0.000 2.834 4118 G HA2 0.258 4.218 3.960 0.000 0.000 0.198 4118 G HA3 0.258 4.218 3.960 0.000 0.000 0.198 4118 G C 1.300 176.233 174.900 0.054 0.000 1.070 4118 G CA 0.628 45.781 45.100 0.088 0.000 0.771 4118 G HN 0.617 nan 8.290 nan 0.000 0.601 4119 A N 1.030 123.813 122.820 -0.062 0.000 2.024 4119 A HA -0.007 4.313 4.320 0.000 0.000 0.220 4119 A C 2.485 180.166 177.584 0.163 0.000 1.164 4119 A CA 2.300 54.242 52.037 -0.158 0.000 0.643 4119 A CB -0.618 18.341 19.000 -0.068 0.000 0.806 4119 A HN 0.435 nan 8.150 nan 0.000 0.451 4120 S N -0.374 115.428 115.700 0.170 0.000 2.383 4120 S HA -0.108 4.362 4.470 0.000 0.000 0.229 4120 S C 1.731 176.493 174.600 0.270 0.000 1.030 4120 S CA 1.463 59.795 58.200 0.221 0.000 1.002 4120 S CB -0.462 62.816 63.200 0.130 0.000 0.829 4120 S HN 0.543 nan 8.310 nan 0.000 0.467 4121 L N 0.454 121.819 121.223 0.237 0.000 2.465 4121 L HA 0.035 4.375 4.340 0.000 0.000 0.224 4121 L C 1.866 178.819 176.870 0.140 0.000 1.145 4121 L CA 0.782 55.731 54.840 0.182 0.000 0.834 4121 L CB -0.551 41.603 42.059 0.157 0.000 0.944 4121 L HN 0.471 nan 8.230 nan 0.000 0.451 4122 H N -1.527 117.498 119.070 -0.075 0.000 2.547 4122 H HA 0.024 4.581 4.556 0.000 0.000 0.266 4122 H C 1.173 176.080 175.328 -0.702 0.000 0.988 4122 H CA 0.629 56.460 56.048 -0.362 0.000 1.147 4122 H CB 0.407 29.898 29.762 -0.452 0.000 1.365 4122 H HN 0.361 nan 8.280 nan 0.000 0.589 4123 F N -0.466 119.508 119.950 0.040 0.000 2.699 4123 F HA 0.441 4.968 4.527 0.000 0.000 0.295 4123 F C 0.768 176.478 175.800 -0.151 0.000 1.052 4123 F CA -0.006 57.958 58.000 -0.060 0.000 1.239 4123 F CB 1.050 39.999 39.000 -0.084 0.000 1.018 4123 F HN -0.043 nan 8.300 nan 0.000 0.627 4124 A N 0.598 123.432 122.820 0.024 0.000 2.577 4124 A HA 0.595 4.915 4.320 0.000 0.000 0.297 4124 A C -2.800 174.801 177.584 0.027 0.000 1.060 4124 A CA -1.356 50.620 52.037 -0.101 0.000 0.697 4124 A CB 0.584 19.309 19.000 -0.460 0.000 1.281 4124 A HN -0.159 nan 8.150 nan 0.000 0.402 4125 P HA 0.047 nan 4.420 nan 0.000 0.270 4125 P C 0.812 178.198 177.300 0.142 0.000 1.227 4125 P CA -0.102 63.051 63.100 0.089 0.000 0.788 4125 P CB 0.436 32.186 31.700 0.084 0.000 0.926 4126 M N 1.457 121.126 119.600 0.115 0.000 2.267 4126 M HA -0.174 4.306 4.480 0.000 0.000 0.263 4126 M C 1.425 177.802 176.300 0.128 0.000 1.063 4126 M CA 1.909 57.281 55.300 0.120 0.000 1.090 4126 M CB -1.205 31.450 32.600 0.092 0.000 1.392 4126 M HN 0.296 nan 8.290 nan 0.000 0.422 4127 E N -0.999 119.276 120.200 0.125 0.000 2.338 4127 E HA -0.064 4.286 4.350 0.000 0.000 0.197 4127 E C 0.192 176.860 176.600 0.112 0.000 1.007 4127 E CA 0.407 56.866 56.400 0.099 0.000 0.849 4127 E CB -0.518 29.231 29.700 0.082 0.000 0.774 4127 E HN 0.459 nan 8.360 nan 0.000 0.506 4128 F N 2.930 122.900 119.950 0.034 0.000 2.456 4128 F HA 0.183 4.710 4.527 0.000 0.000 0.358 4128 F C -1.998 173.819 175.800 0.029 0.000 1.095 4128 F CA -2.946 55.074 58.000 0.034 0.000 1.216 4128 F CB 0.667 39.693 39.000 0.044 0.000 1.125 4128 F HN -0.133 nan 8.300 nan 0.000 0.549 4129 P HA 0.163 nan 4.420 nan 0.000 0.282 4129 P C -1.240 176.107 177.300 0.078 0.000 1.262 4129 P CA -0.385 62.668 63.100 -0.079 0.000 0.773 4129 P CB 1.296 32.881 31.700 -0.192 0.000 0.879 4130 A N 4.400 127.282 122.820 0.104 0.000 3.037 4130 A HA 0.248 4.568 4.320 0.000 0.000 0.272 4130 A C 0.350 177.965 177.584 0.052 0.000 1.723 4130 A CA -0.379 51.722 52.037 0.107 0.000 1.413 4130 A CB -0.930 18.108 19.000 0.064 0.000 1.112 4130 A HN 0.492 nan 8.150 nan 0.000 0.606 4131 V N 1.803 121.750 119.914 0.055 0.000 2.567 4131 V HA 0.688 4.808 4.120 0.000 0.000 0.289 4131 V C 0.645 176.770 176.094 0.051 0.000 1.049 4131 V CA -0.144 62.174 62.300 0.031 0.000 0.969 4131 V CB 1.350 33.173 31.823 0.001 0.000 0.995 4131 V HN 0.899 nan 8.190 nan 0.000 0.471 4132 A N 4.231 127.078 122.820 0.046 0.000 2.322 4132 A HA 0.442 4.762 4.320 0.000 0.000 0.269 4132 A C -0.006 177.624 177.584 0.077 0.000 1.094 4132 A CA -0.264 51.805 52.037 0.052 0.000 0.807 4132 A CB 0.302 19.324 19.000 0.037 0.000 1.047 4132 A HN 1.050 nan 8.150 nan 0.000 0.487 4133 D N 0.210 120.656 120.400 0.078 0.000 2.414 4133 D HA 0.125 4.765 4.640 0.000 0.000 0.242 4133 D C 0.660 177.028 176.300 0.114 0.000 1.129 4133 D CA -0.129 53.932 54.000 0.102 0.000 0.885 4133 D CB 0.199 41.051 40.800 0.086 0.000 1.198 4133 D HN 0.370 nan 8.370 nan 0.000 0.437 4134 F N 3.997 123.957 119.950 0.017 0.000 2.102 4134 F HA -0.076 4.451 4.527 0.000 0.000 0.298 4134 F C 2.040 177.846 175.800 0.011 0.000 1.105 4134 F CA 1.750 59.757 58.000 0.011 0.000 1.239 4134 F CB -0.583 38.421 39.000 0.008 0.000 0.991 4134 F HN 0.503 nan 8.300 nan 0.000 0.474 4135 A N -0.276 122.480 122.820 -0.106 0.000 1.865 4135 A HA -0.243 4.077 4.320 0.000 0.000 0.217 4135 A C 2.410 179.874 177.584 -0.200 0.000 1.191 4135 A CA 1.950 53.869 52.037 -0.198 0.000 0.623 4135 A CB -1.694 17.292 19.000 -0.024 0.000 0.826 4135 A HN 0.580 nan 8.150 nan 0.000 0.444 4136 C N -0.963 118.279 119.300 -0.098 0.000 2.401 4136 C HA -0.114 4.346 4.460 0.000 0.000 0.276 4136 C C 3.039 177.966 174.990 -0.105 0.000 1.233 4136 C CA 1.632 60.608 59.018 -0.071 0.000 1.753 4136 C CB -1.641 26.091 27.740 -0.013 0.000 2.029 4136 C HN 0.667 nan 8.230 nan 0.000 0.478 4137 T N 0.685 115.157 114.554 -0.137 0.000 2.821 4137 T HA -0.155 4.195 4.350 0.000 0.000 0.267 4137 T C 1.904 176.481 174.700 -0.205 0.000 1.046 4137 T CA 2.108 64.128 62.100 -0.134 0.000 1.139 4137 T CB -0.549 68.266 68.868 -0.087 0.000 0.871 4137 T HN 0.841 nan 8.240 nan 0.000 0.454 4138 T N 0.701 115.029 114.554 -0.377 0.000 2.904 4138 T HA 0.158 4.508 4.350 0.000 0.000 0.267 4138 T C 2.274 176.854 174.700 -0.200 0.000 1.059 4138 T CA 0.908 62.794 62.100 -0.356 0.000 1.137 4138 T CB -0.467 68.054 68.868 -0.578 0.000 0.879 4138 T HN 0.306 nan 8.240 nan 0.000 0.467 4139 A N 1.700 124.417 122.820 -0.173 0.000 1.898 4139 A HA 0.196 4.516 4.320 0.000 0.000 0.216 4139 A C 2.416 179.952 177.584 -0.079 0.000 1.181 4139 A CA 1.285 53.258 52.037 -0.105 0.000 0.620 4139 A CB -0.858 18.091 19.000 -0.085 0.000 0.819 4139 A HN 0.536 nan 8.150 nan 0.000 0.442 4140 L N -0.839 120.337 121.223 -0.078 0.000 2.056 4140 L HA -0.121 4.219 4.340 0.000 0.000 0.207 4140 L C 2.507 179.344 176.870 -0.055 0.000 1.078 4140 L CA 0.858 55.665 54.840 -0.054 0.000 0.749 4140 L CB -0.554 41.479 42.059 -0.043 0.000 0.901 4140 L HN 0.221 nan 8.230 nan 0.000 0.433 4141 V N -0.081 119.792 119.914 -0.068 0.000 2.343 4141 V HA -0.278 3.842 4.120 0.000 0.000 0.247 4141 V C 2.387 178.447 176.094 -0.056 0.000 1.051 4141 V CA 1.835 64.099 62.300 -0.059 0.000 1.036 4141 V CB -0.338 31.449 31.823 -0.061 0.000 0.654 4141 V HN 0.446 nan 8.190 nan 0.000 0.451 4142 E N -0.194 119.968 120.200 -0.063 0.000 2.107 4142 E HA -0.110 4.240 4.350 0.000 0.000 0.191 4142 E C 2.293 178.866 176.600 -0.045 0.000 0.982 4142 E CA 1.103 57.472 56.400 -0.052 0.000 0.809 4142 E CB -0.293 29.374 29.700 -0.055 0.000 0.756 4142 E HN 0.591 nan 8.360 nan 0.000 0.459 4143 A N 1.273 124.067 122.820 -0.045 0.000 1.969 4143 A HA -0.083 4.237 4.320 0.000 0.000 0.218 4143 A C 2.323 179.885 177.584 -0.037 0.000 1.169 4143 A CA 1.505 53.520 52.037 -0.036 0.000 0.635 4143 A CB -0.467 18.514 19.000 -0.031 0.000 0.810 4143 A HN 0.289 nan 8.150 nan 0.000 0.445 4144 A N 0.853 123.647 122.820 -0.042 0.000 1.930 4144 A HA -0.119 4.201 4.320 0.000 0.000 0.217 4144 A C 2.005 179.553 177.584 -0.060 0.000 1.175 4144 A CA 2.083 54.091 52.037 -0.049 0.000 0.627 4144 A CB -0.349 18.620 19.000 -0.052 0.000 0.815 4144 A HN 0.612 nan 8.150 nan 0.000 0.443 4145 K N 0.706 121.073 120.400 -0.054 0.000 2.228 4145 K HA -0.028 4.292 4.320 0.000 0.000 0.202 4145 K C 1.649 178.219 176.600 -0.049 0.000 1.051 4145 K CA 1.722 57.977 56.287 -0.054 0.000 0.960 4145 K CB -0.995 31.478 32.500 -0.045 0.000 0.743 4145 K HN 0.418 nan 8.250 nan 0.000 0.458 4146 S N 0.431 116.105 115.700 -0.042 0.000 2.474 4146 S HA -0.003 4.467 4.470 0.000 0.000 0.235 4146 S C 1.795 176.370 174.600 -0.041 0.000 0.997 4146 S CA 0.710 58.888 58.200 -0.036 0.000 0.949 4146 S CB -0.482 62.700 63.200 -0.030 0.000 0.766 4146 S HN 0.347 nan 8.310 nan 0.000 0.517 4147 I N 0.976 121.514 120.570 -0.054 0.000 3.956 4147 I HA 0.219 4.389 4.170 0.000 0.000 0.333 4147 I C 1.607 177.663 176.117 -0.103 0.000 1.302 4147 I CA 0.436 61.693 61.300 -0.072 0.000 1.122 4147 I CB -0.142 37.813 38.000 -0.074 0.000 1.013 4147 I HN 0.554 nan 8.210 nan 0.000 0.405 4148 G N 1.945 110.694 108.800 -0.086 0.000 2.153 4148 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 4148 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 4148 G C 0.459 175.291 174.900 -0.113 0.000 0.994 4148 G CA 0.258 45.305 45.100 -0.089 0.000 0.698 4148 G HN 0.548 nan 8.290 nan 0.000 0.521 4149 A N -0.248 122.497 122.820 -0.124 0.000 2.386 4149 A HA 0.645 4.965 4.320 0.000 0.000 0.248 4149 A C 0.842 178.354 177.584 -0.121 0.000 1.082 4149 A CA 0.997 52.954 52.037 -0.133 0.000 0.789 4149 A CB 0.389 19.319 19.000 -0.117 0.000 1.025 4149 A HN 0.806 nan 8.150 nan 0.000 0.490 4150 T N 3.017 117.493 114.554 -0.129 0.000 2.782 4150 T HA 0.412 4.762 4.350 0.000 0.000 0.298 4150 T C 0.233 174.771 174.700 -0.271 0.000 0.944 4150 T CA 0.151 62.147 62.100 -0.173 0.000 1.001 4150 T CB -0.137 68.649 68.868 -0.137 0.000 0.932 4150 T HN 0.685 nan 8.240 nan 0.000 0.524 4151 T N 3.490 117.867 114.554 -0.295 0.000 2.943 4151 T HA 0.430 4.780 4.350 0.000 0.000 0.284 4151 T C -0.406 173.997 174.700 -0.495 0.000 1.015 4151 T CA -0.823 61.095 62.100 -0.304 0.000 1.042 4151 T CB 0.847 69.631 68.868 -0.141 0.000 1.055 4151 T HN 0.505 nan 8.240 nan 0.000 0.500 4152 H N 0.492 119.550 119.070 -0.020 0.000 2.924 4152 H HA 0.406 4.962 4.556 0.000 0.000 0.333 4152 H C -1.235 174.090 175.328 -0.004 0.000 0.979 4152 H CA -0.425 55.618 56.048 -0.008 0.000 1.326 4152 H CB 1.318 31.052 29.762 -0.046 0.000 1.600 4152 H HN 0.262 nan 8.280 nan 0.000 0.520 4153 V N 3.145 123.126 119.914 0.111 0.000 2.347 4153 V HA 0.714 4.834 4.120 0.000 0.000 0.280 4153 V C 0.684 176.819 176.094 0.068 0.000 1.021 4153 V CA -0.141 62.198 62.300 0.065 0.000 0.847 4153 V CB 1.132 32.981 31.823 0.043 0.000 0.990 4153 V HN 1.005 nan 8.190 nan 0.000 0.444 4154 G N 3.328 112.155 108.800 0.046 0.000 2.500 4154 G HA2 0.487 4.447 3.960 0.000 0.000 0.299 4154 G HA3 0.487 4.447 3.960 0.000 0.000 0.299 4154 G C -1.342 173.557 174.900 -0.000 0.000 1.242 4154 G CA -0.494 44.623 45.100 0.029 0.000 0.859 4154 G HN 0.409 nan 8.290 nan 0.000 0.481 4155 V N 0.914 120.817 119.914 -0.019 0.000 2.546 4155 V HA 0.605 4.725 4.120 0.000 0.000 0.284 4155 V C 0.286 176.321 176.094 -0.097 0.000 1.050 4155 V CA -0.052 62.215 62.300 -0.055 0.000 0.981 4155 V CB 1.163 32.949 31.823 -0.062 0.000 0.990 4155 V HN 0.731 nan 8.190 nan 0.000 0.474 4156 T N 3.453 117.935 114.554 -0.119 0.000 2.912 4156 T HA 0.695 5.045 4.350 0.000 0.000 0.288 4156 T C -0.143 174.418 174.700 -0.232 0.000 1.030 4156 T CA -0.330 61.676 62.100 -0.156 0.000 1.020 4156 T CB 1.751 70.562 68.868 -0.096 0.000 1.056 4156 T HN 0.901 nan 8.240 nan 0.000 0.480 4157 A N 1.735 124.363 122.820 -0.321 0.000 2.260 4157 A HA 0.644 4.964 4.320 0.000 0.000 0.314 4157 A C 0.210 177.718 177.584 -0.127 0.000 1.257 4157 A CA -0.530 51.276 52.037 -0.386 0.000 0.871 4157 A CB 0.607 19.168 19.000 -0.732 0.000 1.166 4157 A HN 0.623 nan 8.150 nan 0.000 0.522 4158 S N 2.277 117.922 115.700 -0.091 0.000 2.474 4158 S HA 0.480 4.950 4.470 0.000 0.000 0.320 4158 S C 0.100 174.705 174.600 0.009 0.000 1.067 4158 S CA -0.295 57.894 58.200 -0.019 0.000 1.127 4158 S CB 0.138 63.322 63.200 -0.028 0.000 0.971 4158 S HN 0.989 nan 8.310 nan 0.000 0.472 4159 S N 3.142 118.850 115.700 0.015 0.000 2.617 4159 S HA 0.358 4.828 4.470 0.000 0.000 0.283 4159 S C 0.438 175.024 174.600 -0.024 0.000 1.189 4159 S CA -0.548 57.636 58.200 -0.027 0.000 1.036 4159 S CB 1.083 64.191 63.200 -0.153 0.000 1.014 4159 S HN 0.699 nan 8.310 nan 0.000 0.522 4160 D N 1.448 121.845 120.400 -0.003 0.000 2.340 4160 D HA 0.165 4.805 4.640 0.000 0.000 0.220 4160 D C 0.314 176.620 176.300 0.011 0.000 1.039 4160 D CA 0.591 54.602 54.000 0.019 0.000 0.866 4160 D CB 0.255 41.086 40.800 0.052 0.000 0.913 4160 D HN 0.701 nan 8.370 nan 0.000 0.523 4161 T N -3.648 110.883 114.554 -0.038 0.000 2.909 4161 T HA 0.261 4.611 4.350 0.000 0.000 0.299 4161 T C 0.386 175.054 174.700 -0.053 0.000 1.073 4161 T CA -0.842 61.256 62.100 -0.004 0.000 0.999 4161 T CB 1.154 70.014 68.868 -0.013 0.000 1.098 4161 T HN -0.139 nan 8.240 nan 0.000 0.477 4162 F N 0.499 120.367 119.950 -0.137 0.000 2.512 4162 F HA 0.203 4.730 4.527 0.000 0.000 0.296 4162 F C 0.693 176.175 175.800 -0.530 0.000 1.110 4162 F CA 0.739 58.534 58.000 -0.342 0.000 1.446 4162 F CB -0.069 38.698 39.000 -0.388 0.000 1.092 4162 F HN 0.682 nan 8.300 nan 0.000 0.554 4163 Y N 0.441 120.739 120.300 -0.005 0.000 2.610 4163 Y HA 0.206 4.756 4.550 -0.000 0.000 0.234 4163 Y C -0.448 175.307 175.900 -0.243 0.000 1.050 4163 Y CA 0.248 58.292 58.100 -0.094 0.000 1.381 4163 Y CB -1.972 36.508 38.460 0.034 0.000 1.187 4163 Y HN -0.276 nan 8.280 nan 0.000 0.495 4164 P HA -0.170 nan 4.420 nan 0.000 0.215 4164 P C 1.519 178.574 177.300 -0.409 0.000 1.157 4164 P CA 2.447 65.453 63.100 -0.157 0.000 0.874 4164 P CB -0.274 31.408 31.700 -0.029 0.000 0.790 4165 G N -0.473 107.963 108.800 -0.607 0.000 2.498 4165 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 4165 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 4165 G C 1.367 175.740 174.900 -0.879 0.000 1.119 4165 G CA 0.293 44.664 45.100 -1.214 0.000 0.766 4165 G HN 0.402 nan 8.290 nan 0.000 0.552 4166 Q N -0.613 118.736 119.800 -0.751 0.000 2.175 4166 Q HA 0.209 4.549 4.340 0.000 0.000 0.225 4166 Q C -0.082 175.592 176.000 -0.543 0.000 0.837 4166 Q CA -0.317 54.845 55.803 -1.069 0.000 1.032 4166 Q CB 0.445 28.455 28.738 -1.214 0.000 1.137 4166 Q HN 0.582 nan 8.270 nan 0.000 0.483 4167 E N 1.969 121.957 120.200 -0.353 0.000 2.183 4167 E HA -0.234 4.116 4.350 0.000 0.000 0.196 4167 E C -0.975 175.461 176.600 -0.273 0.000 1.364 4167 E CA 0.141 56.390 56.400 -0.252 0.000 0.700 4167 E CB -0.116 29.573 29.700 -0.017 0.000 1.106 4167 E HN 0.256 nan 8.360 nan 0.000 0.347 4168 R N 0.769 121.096 120.500 -0.289 0.000 2.265 4168 R HA 0.181 4.521 4.340 0.000 0.000 0.319 4168 R C -0.012 176.194 176.300 -0.157 0.000 1.006 4168 R CA -0.281 55.753 56.100 -0.110 0.000 0.880 4168 R CB 0.565 30.865 30.300 -0.001 0.000 1.077 4168 R HN 0.251 nan 8.270 nan 0.000 0.454 4169 Y N -0.129 120.215 120.300 0.073 0.000 2.444 4169 Y HA 0.042 4.592 4.550 0.000 0.000 0.249 4169 Y C 0.384 176.324 175.900 0.066 0.000 1.134 4169 Y CA -0.363 57.775 58.100 0.062 0.000 1.261 4169 Y CB 0.397 38.881 38.460 0.039 0.000 1.143 4169 Y HN 0.541 nan 8.280 nan 0.000 0.523 4170 D N 0.387 120.921 120.400 0.224 0.000 2.934 4170 D HA 0.088 4.728 4.640 0.000 0.000 0.237 4170 D C 0.386 176.774 176.300 0.146 0.000 1.158 4170 D CA -0.011 54.091 54.000 0.169 0.000 0.971 4170 D CB -0.521 40.379 40.800 0.167 0.000 1.123 4170 D HN 0.146 nan 8.370 nan 0.000 0.467 4171 T N -4.521 110.091 114.554 0.097 0.000 2.883 4171 T HA 0.234 4.584 4.350 0.000 0.000 0.284 4171 T C 0.778 175.497 174.700 0.031 0.000 1.041 4171 T CA -1.022 61.088 62.100 0.016 0.000 1.007 4171 T CB 0.795 69.642 68.868 -0.035 0.000 1.220 4171 T HN 0.080 nan 8.240 nan 0.000 0.552 4172 Y N 1.409 121.655 120.300 -0.089 0.000 2.151 4172 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 4172 Y C 2.599 178.485 175.900 -0.023 0.000 1.166 4172 Y CA 2.612 60.678 58.100 -0.057 0.000 1.163 4172 Y CB -0.367 38.045 38.460 -0.079 0.000 0.974 4172 Y HN 0.728 nan 8.280 nan 0.000 0.511 4173 S N -1.403 114.242 115.700 -0.091 0.000 2.486 4173 S HA 0.227 4.698 4.470 0.000 0.000 0.220 4173 S C 1.920 176.481 174.600 -0.064 0.000 1.011 4173 S CA 0.486 58.601 58.200 -0.142 0.000 0.921 4173 S CB -0.240 62.984 63.200 0.040 0.000 0.785 4173 S HN 0.955 nan 8.310 nan 0.000 0.517 4174 G N 2.254 111.056 108.800 0.004 0.000 2.220 4174 G HA2 -0.364 3.596 3.960 0.000 0.000 0.269 4174 G HA3 -0.364 3.596 3.960 0.000 0.000 0.269 4174 G C 0.146 175.150 174.900 0.173 0.000 0.977 4174 G CA 0.590 45.742 45.100 0.087 0.000 0.634 4174 G HN 1.007 nan 8.290 nan 0.000 0.539 4175 R N -0.902 119.661 120.500 0.105 0.000 2.668 4175 R HA 0.766 5.106 4.340 0.000 0.000 0.279 4175 R C -1.047 175.281 176.300 0.047 0.000 0.976 4175 R CA -0.797 55.377 56.100 0.123 0.000 0.978 4175 R CB 2.086 32.436 30.300 0.083 0.000 1.133 4175 R HN 0.273 nan 8.270 nan 0.000 0.484 4176 V N 3.174 123.118 119.914 0.049 0.000 2.525 4176 V HA 0.182 4.302 4.120 0.000 0.000 0.299 4176 V C -0.039 176.104 176.094 0.081 0.000 1.034 4176 V CA -1.068 61.221 62.300 -0.019 0.000 0.863 4176 V CB 1.604 33.283 31.823 -0.240 0.000 0.999 4176 V HN 0.722 nan 8.190 nan 0.000 0.423 4177 V N 6.147 126.126 119.914 0.107 0.000 2.843 4177 V HA -0.015 4.105 4.120 0.000 0.000 0.305 4177 V C 1.935 178.071 176.094 0.071 0.000 1.120 4177 V CA 1.002 63.358 62.300 0.094 0.000 1.254 4177 V CB 0.723 32.608 31.823 0.103 0.000 0.901 4177 V HN 0.991 nan 8.190 nan 0.000 0.503 4178 R N 4.201 124.719 120.500 0.031 0.000 2.159 4178 R HA -0.266 4.074 4.340 0.000 0.000 0.249 4178 R C 2.323 178.593 176.300 -0.050 0.000 1.136 4178 R CA 2.747 58.848 56.100 0.003 0.000 0.951 4178 R CB -0.442 29.851 30.300 -0.012 0.000 0.876 4178 R HN 0.868 nan 8.270 nan 0.000 0.440 4179 R N -0.588 119.829 120.500 -0.138 0.000 2.153 4179 R HA -0.197 4.143 4.340 0.000 0.000 0.252 4179 R C 1.531 177.596 176.300 -0.392 0.000 1.158 4179 R CA 2.249 58.156 56.100 -0.322 0.000 0.975 4179 R CB -0.295 29.688 30.300 -0.528 0.000 0.871 4179 R HN 0.370 nan 8.270 nan 0.000 0.450 4180 F N 0.446 120.411 119.950 0.024 0.000 2.695 4180 F HA 0.244 4.771 4.527 0.000 0.000 0.303 4180 F C 0.322 176.118 175.800 -0.008 0.000 1.091 4180 F CA -0.446 57.565 58.000 0.018 0.000 1.300 4180 F CB 0.478 39.496 39.000 0.030 0.000 1.071 4180 F HN -0.283 nan 8.300 nan 0.000 0.578 4181 K N 0.879 121.357 120.400 0.130 0.000 2.416 4181 K HA 0.245 4.565 4.320 0.000 0.000 0.283 4181 K C 1.151 177.794 176.600 0.073 0.000 1.037 4181 K CA 0.678 57.043 56.287 0.131 0.000 0.995 4181 K CB 0.496 33.061 32.500 0.109 0.000 0.938 4181 K HN 0.345 nan 8.250 nan 0.000 0.475 4182 G N 1.998 110.856 108.800 0.097 0.000 2.166 4182 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 4182 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 4182 G C 0.955 175.810 174.900 -0.076 0.000 0.986 4182 G CA 0.880 45.993 45.100 0.022 0.000 0.683 4182 G HN 0.691 nan 8.290 nan 0.000 0.527 4183 S N -0.850 114.806 115.700 -0.074 0.000 2.387 4183 S HA 0.031 4.501 4.470 0.000 0.000 0.226 4183 S C 2.281 176.602 174.600 -0.465 0.000 1.026 4183 S CA 1.574 59.581 58.200 -0.322 0.000 0.972 4183 S CB -0.265 62.922 63.200 -0.022 0.000 0.814 4183 S HN 0.804 nan 8.310 nan 0.000 0.477 4184 M N 1.714 121.299 119.600 -0.025 0.000 2.117 4184 M HA -0.104 4.376 4.480 0.000 0.000 0.262 4184 M C 2.299 178.627 176.300 0.047 0.000 1.065 4184 M CA 2.189 57.586 55.300 0.161 0.000 1.114 4184 M CB -0.303 32.458 32.600 0.267 0.000 1.361 4184 M HN 0.507 nan 8.290 nan 0.000 0.408 4185 E N -0.052 120.144 120.200 -0.008 0.000 2.204 4185 E HA -0.217 4.133 4.350 0.000 0.000 0.194 4185 E C 1.642 178.213 176.600 -0.048 0.000 0.989 4185 E CA 1.472 57.867 56.400 -0.008 0.000 0.824 4185 E CB -0.010 29.685 29.700 -0.009 0.000 0.756 4185 E HN 0.676 nan 8.360 nan 0.000 0.477 4186 E N -0.446 119.649 120.200 -0.175 0.000 2.107 4186 E HA -0.152 4.198 4.350 0.000 0.000 0.191 4186 E C 1.710 178.287 176.600 -0.039 0.000 0.982 4186 E CA 0.984 57.261 56.400 -0.205 0.000 0.809 4186 E CB -0.150 29.289 29.700 -0.435 0.000 0.756 4186 E HN 0.479 nan 8.360 nan 0.000 0.459 4187 W N 1.564 122.871 121.300 0.011 0.000 2.358 4187 W HA -0.176 4.484 4.660 0.000 0.000 0.303 4187 W C 2.467 178.955 176.519 -0.052 0.000 1.208 4187 W CA 0.231 57.554 57.345 -0.037 0.000 1.274 4187 W CB -0.043 29.353 29.460 -0.108 0.000 1.138 4187 W HN 0.101 nan 8.180 nan 0.000 0.515 4188 Q N 0.433 120.342 119.800 0.181 0.000 2.020 4188 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 4188 Q C 2.484 178.527 176.000 0.073 0.000 0.982 4188 Q CA 1.745 57.603 55.803 0.093 0.000 0.838 4188 Q CB -0.770 28.007 28.738 0.064 0.000 0.899 4188 Q HN 0.287 nan 8.270 nan 0.000 0.423 4189 A N 0.675 123.530 122.820 0.058 0.000 2.024 4189 A HA -0.144 4.176 4.320 0.000 0.000 0.220 4189 A C 1.865 179.482 177.584 0.055 0.000 1.164 4189 A CA 1.313 53.373 52.037 0.039 0.000 0.643 4189 A CB -0.400 18.610 19.000 0.017 0.000 0.806 4189 A HN 0.323 nan 8.150 nan 0.000 0.451 4190 M N -1.561 118.099 119.600 0.101 0.000 2.495 4190 M HA 0.194 4.674 4.480 0.000 0.000 0.237 4190 M C 1.298 177.647 176.300 0.081 0.000 1.131 4190 M CA 0.697 56.064 55.300 0.111 0.000 1.032 4190 M CB 0.344 33.066 32.600 0.202 0.000 1.513 4190 M HN 0.605 nan 8.290 nan 0.000 0.488 4191 G N 0.792 109.631 108.800 0.066 0.000 2.159 4191 G HA2 -0.206 3.754 3.960 0.000 0.000 0.256 4191 G HA3 -0.206 3.754 3.960 0.000 0.000 0.256 4191 G C 0.072 174.988 174.900 0.026 0.000 0.977 4191 G CA -0.175 44.950 45.100 0.042 0.000 0.652 4191 G HN 0.315 nan 8.290 nan 0.000 0.531 4192 V N 1.940 121.864 119.914 0.017 0.000 2.599 4192 V HA 0.199 4.319 4.120 0.000 0.000 0.300 4192 V C 1.889 177.931 176.094 -0.086 0.000 1.034 4192 V CA 1.071 63.331 62.300 -0.067 0.000 1.115 4192 V CB 1.120 32.858 31.823 -0.142 0.000 0.934 4192 V HN 0.402 nan 8.190 nan 0.000 0.485 4193 M N 3.164 122.702 119.600 -0.103 0.000 2.193 4193 M HA 0.053 4.533 4.480 0.000 0.000 0.265 4193 M C 0.864 177.075 176.300 -0.148 0.000 1.071 4193 M CA 1.313 56.544 55.300 -0.115 0.000 1.140 4193 M CB -0.111 32.430 32.600 -0.098 0.000 1.369 4193 M HN 0.962 nan 8.290 nan 0.000 0.423 4194 N N -1.937 116.653 118.700 -0.183 0.000 3.364 4194 N HA 0.199 4.939 4.740 0.000 0.000 0.294 4194 N C -1.843 173.506 175.510 -0.268 0.000 1.562 4194 N CA -0.645 52.297 53.050 -0.179 0.000 0.862 4194 N CB 1.380 39.817 38.487 -0.083 0.000 1.691 4194 N HN -0.077 nan 8.380 nan 0.000 0.572 4195 Y N -0.553 119.685 120.300 -0.103 0.000 2.446 4195 Y HA 0.499 5.049 4.550 0.000 0.000 0.345 4195 Y C -0.060 175.767 175.900 -0.122 0.000 0.984 4195 Y CA -0.236 57.784 58.100 -0.133 0.000 1.058 4195 Y CB 1.795 40.158 38.460 -0.162 0.000 1.220 4195 Y HN 0.835 nan 8.280 nan 0.000 0.455 4196 E N 0.043 120.293 120.200 0.083 0.000 2.425 4196 E HA 0.521 4.871 4.350 0.000 0.000 0.272 4196 E C -1.393 175.213 176.600 0.010 0.000 1.061 4196 E CA -0.788 55.624 56.400 0.021 0.000 0.877 4196 E CB 1.236 30.941 29.700 0.008 0.000 1.590 4196 E HN 0.447 nan 8.360 nan 0.000 0.462 4197 M N -0.163 119.443 119.600 0.009 0.000 2.603 4197 M HA 0.379 4.859 4.480 0.000 0.000 0.380 4197 M C -0.420 175.885 176.300 0.008 0.000 1.158 4197 M CA 0.113 55.418 55.300 0.008 0.000 0.921 4197 M CB 0.640 33.253 32.600 0.021 0.000 1.417 4197 M HN 0.567 nan 8.290 nan 0.000 0.523 4198 E N -0.803 119.398 120.200 0.002 0.000 2.633 4198 E HA 0.057 4.407 4.350 0.000 0.000 0.214 4198 E C 1.656 178.244 176.600 -0.019 0.000 0.898 4198 E CA 0.414 56.811 56.400 -0.005 0.000 1.422 4198 E CB 0.490 30.192 29.700 0.003 0.000 1.398 4198 E HN 0.317 nan 8.360 nan 0.000 0.752 4199 S N 0.514 116.205 115.700 -0.016 0.000 2.423 4199 S HA -0.028 4.442 4.470 0.000 0.000 0.231 4199 S C 2.128 176.712 174.600 -0.027 0.000 1.014 4199 S CA 0.810 58.996 58.200 -0.023 0.000 0.965 4199 S CB -0.084 63.104 63.200 -0.020 0.000 0.785 4199 S HN 0.232 nan 8.310 nan 0.000 0.495 4200 A N 2.021 124.829 122.820 -0.020 0.000 1.873 4200 A HA -0.015 4.305 4.320 0.000 0.000 0.215 4200 A C 2.434 180.008 177.584 -0.017 0.000 1.186 4200 A CA 2.039 54.072 52.037 -0.007 0.000 0.616 4200 A CB -1.620 17.385 19.000 0.008 0.000 0.823 4200 A HN 0.549 nan 8.150 nan 0.000 0.442 4201 T N 0.197 114.730 114.554 -0.035 0.000 2.668 4201 T HA -0.127 4.223 4.350 0.000 0.000 0.262 4201 T C 1.881 176.472 174.700 -0.182 0.000 1.045 4201 T CA 1.481 63.529 62.100 -0.086 0.000 1.152 4201 T CB -0.528 68.296 68.868 -0.072 0.000 0.864 4201 T HN 0.307 nan 8.240 nan 0.000 0.419 4202 L N 1.017 122.149 121.223 -0.153 0.000 1.997 4202 L HA -0.104 4.236 4.340 0.000 0.000 0.216 4202 L C 2.094 178.860 176.870 -0.174 0.000 1.074 4202 L CA 1.790 56.514 54.840 -0.193 0.000 0.763 4202 L CB -0.960 41.031 42.059 -0.114 0.000 0.890 4202 L HN 0.126 nan 8.230 nan 0.000 0.434 4203 L N -0.841 120.329 121.223 -0.087 0.000 2.093 4203 L HA -0.133 4.208 4.340 0.000 0.000 0.208 4203 L C 2.459 179.321 176.870 -0.013 0.000 1.085 4203 L CA 2.090 56.910 54.840 -0.034 0.000 0.755 4203 L CB -1.565 40.495 42.059 0.002 0.000 0.904 4203 L HN 0.347 nan 8.230 nan 0.000 0.435 4204 T N -1.388 113.148 114.554 -0.030 0.000 2.896 4204 T HA -0.108 4.242 4.350 0.000 0.000 0.263 4204 T C 1.994 176.606 174.700 -0.146 0.000 1.050 4204 T CA 0.934 63.038 62.100 0.008 0.000 1.140 4204 T CB -0.066 68.829 68.868 0.045 0.000 0.877 4204 T HN 0.164 nan 8.240 nan 0.000 0.457 4205 M N 0.677 120.064 119.600 -0.355 0.000 2.065 4205 M HA -0.138 4.342 4.480 0.000 0.000 0.259 4205 M C 2.652 178.745 176.300 -0.345 0.000 1.071 4205 M CA 1.569 56.481 55.300 -0.646 0.000 1.109 4205 M CB -0.701 31.381 32.600 -0.862 0.000 1.313 4205 M HN 0.355 nan 8.290 nan 0.000 0.408 4206 C N -0.034 119.111 119.300 -0.258 0.000 2.462 4206 C HA -0.052 4.408 4.460 0.000 0.000 0.278 4206 C C 3.009 177.990 174.990 -0.015 0.000 1.253 4206 C CA 0.874 59.815 59.018 -0.128 0.000 1.713 4206 C CB -1.409 26.275 27.740 -0.094 0.000 2.049 4206 C HN 0.668 nan 8.230 nan 0.000 0.477 4207 A N 0.960 123.804 122.820 0.039 0.000 2.024 4207 A HA -0.145 4.175 4.320 0.000 0.000 0.220 4207 A C 2.120 179.822 177.584 0.197 0.000 1.164 4207 A CA 2.228 54.361 52.037 0.161 0.000 0.643 4207 A CB -0.587 18.574 19.000 0.268 0.000 0.806 4207 A HN 0.743 nan 8.150 nan 0.000 0.451 4208 S N -2.167 113.536 115.700 0.006 0.000 2.557 4208 S HA 0.246 4.716 4.470 0.000 0.000 0.223 4208 S C 0.714 175.276 174.600 -0.062 0.000 0.969 4208 S CA 0.053 58.157 58.200 -0.160 0.000 0.927 4208 S CB 0.103 62.935 63.200 -0.614 0.000 0.806 4208 S HN 0.614 nan 8.310 nan 0.000 0.489 4209 Q N 0.436 120.229 119.800 -0.012 0.000 2.055 4209 Q HA 0.344 4.684 4.340 0.000 0.000 0.226 4209 Q C 0.528 176.549 176.000 0.035 0.000 0.805 4209 Q CA -0.014 55.797 55.803 0.013 0.000 1.072 4209 Q CB 1.078 29.819 28.738 0.005 0.000 1.219 4209 Q HN 0.609 nan 8.270 nan 0.000 0.451 4210 G N 1.575 110.406 108.800 0.052 0.000 2.221 4210 G HA2 -0.265 3.695 3.960 0.000 0.000 0.265 4210 G HA3 -0.265 3.695 3.960 0.000 0.000 0.265 4210 G C -0.190 174.755 174.900 0.074 0.000 1.041 4210 G CA 0.267 45.405 45.100 0.064 0.000 0.807 4210 G HN 0.261 nan 8.290 nan 0.000 0.502 4211 L N -1.168 120.103 121.223 0.080 0.000 2.319 4211 L HA 0.711 5.051 4.340 0.000 0.000 0.267 4211 L C 0.765 177.713 176.870 0.130 0.000 1.011 4211 L CA -1.281 53.635 54.840 0.127 0.000 0.818 4211 L CB 1.640 43.788 42.059 0.149 0.000 1.316 4211 L HN 0.068 nan 8.230 nan 0.000 0.432 4212 R N 1.213 121.811 120.500 0.163 0.000 2.346 4212 R HA 0.807 5.147 4.340 0.000 0.000 0.311 4212 R C -0.876 175.532 176.300 0.181 0.000 0.983 4212 R CA -0.534 55.646 56.100 0.133 0.000 0.880 4212 R CB 1.856 32.209 30.300 0.089 0.000 1.100 4212 R HN 0.720 nan 8.270 nan 0.000 0.453 4213 A N 1.339 124.236 122.820 0.128 0.000 2.539 4213 A HA 0.864 5.184 4.320 0.000 0.000 0.296 4213 A C -0.903 176.725 177.584 0.073 0.000 1.073 4213 A CA -0.631 51.483 52.037 0.129 0.000 0.700 4213 A CB 2.332 21.386 19.000 0.089 0.000 1.296 4213 A HN 0.773 nan 8.150 nan 0.000 0.405 4214 G N -0.350 108.488 108.800 0.064 0.000 2.684 4214 G HA2 0.676 4.636 3.960 0.000 0.000 0.290 4214 G HA3 0.676 4.636 3.960 0.000 0.000 0.290 4214 G C -1.273 173.644 174.900 0.030 0.000 1.425 4214 G CA -0.292 44.827 45.100 0.033 0.000 0.822 4214 G HN 1.189 nan 8.290 nan 0.000 0.482 4215 M N 0.885 120.494 119.600 0.015 0.000 2.421 4215 M HA 0.700 5.180 4.480 0.000 0.000 0.287 4215 M C -2.005 174.298 176.300 0.005 0.000 1.183 4215 M CA -0.891 54.417 55.300 0.013 0.000 0.916 4215 M CB 2.373 34.979 32.600 0.010 0.000 1.701 4215 M HN 0.752 nan 8.290 nan 0.000 0.470 4216 V N 3.649 123.567 119.914 0.006 0.000 2.841 4216 V HA 1.035 5.155 4.120 0.000 0.000 0.310 4216 V C -1.670 174.428 176.094 0.007 0.000 1.090 4216 V CA 0.018 62.320 62.300 0.003 0.000 0.930 4216 V CB 1.977 33.799 31.823 -0.001 0.000 1.014 4216 V HN 1.100 nan 8.190 nan 0.000 0.425 4217 A N 3.773 126.598 122.820 0.009 0.000 2.572 4217 A HA 0.915 5.235 4.320 0.000 0.000 0.295 4217 A C -0.267 177.327 177.584 0.016 0.000 1.072 4217 A CA -0.156 51.887 52.037 0.011 0.000 0.691 4217 A CB 1.829 20.834 19.000 0.008 0.000 1.291 4217 A HN 1.666 nan 8.150 nan 0.000 0.404 4218 G N -0.055 108.756 108.800 0.018 0.000 2.348 4218 G HA2 0.536 4.496 3.960 0.000 0.000 0.312 4218 G HA3 0.536 4.496 3.960 0.000 0.000 0.312 4218 G C -0.631 174.282 174.900 0.021 0.000 1.126 4218 G CA -0.380 44.735 45.100 0.025 0.000 0.865 4218 G HN 0.941 nan 8.290 nan 0.000 0.474 4219 V N 3.419 123.347 119.914 0.024 0.000 2.408 4219 V HA 0.166 4.286 4.120 0.000 0.000 0.267 4219 V C 1.178 177.282 176.094 0.017 0.000 1.047 4219 V CA -0.187 62.123 62.300 0.016 0.000 0.937 4219 V CB 0.887 32.717 31.823 0.013 0.000 0.999 4219 V HN 0.771 nan 8.190 nan 0.000 0.472 4220 I N 3.227 123.805 120.570 0.014 0.000 3.974 4220 I HA 0.641 4.811 4.170 0.000 0.000 0.334 4220 I C -0.056 176.069 176.117 0.014 0.000 1.437 4220 I CA 0.008 61.316 61.300 0.015 0.000 1.113 4220 I CB 1.059 39.068 38.000 0.014 0.000 1.063 4220 I HN 0.408 nan 8.210 nan 0.000 0.400 4221 V N 1.316 121.236 119.914 0.011 0.000 2.901 4221 V HA 0.304 4.424 4.120 0.000 0.000 0.257 4221 V C -2.001 174.096 176.094 0.004 0.000 1.709 4221 V CA -0.594 61.712 62.300 0.010 0.000 0.926 4221 V CB 2.008 33.840 31.823 0.015 0.000 1.291 4221 V HN 0.419 nan 8.190 nan 0.000 0.460 4222 N N 5.606 124.308 118.700 0.005 0.000 2.476 4222 N HA 0.456 5.196 4.740 0.000 0.000 0.257 4222 N C 0.998 176.515 175.510 0.010 0.000 0.970 4222 N CA -0.482 52.569 53.050 0.001 0.000 0.938 4222 N CB 1.897 40.380 38.487 -0.006 0.000 1.144 4222 N HN 0.739 nan 8.380 nan 0.000 0.500 4223 R N 0.533 121.042 120.500 0.015 0.000 2.112 4223 R HA -0.190 4.150 4.340 0.000 0.000 0.242 4223 R C 1.826 178.144 176.300 0.030 0.000 1.137 4223 R CA 2.479 58.595 56.100 0.025 0.000 0.944 4223 R CB -0.888 29.436 30.300 0.040 0.000 0.857 4223 R HN 0.715 nan 8.270 nan 0.000 0.435 4224 T N -0.220 114.352 114.554 0.031 0.000 2.714 4224 T HA -0.252 4.098 4.350 0.000 0.000 0.268 4224 T C 1.119 175.835 174.700 0.025 0.000 1.036 4224 T CA 1.569 63.687 62.100 0.030 0.000 1.148 4224 T CB -0.252 68.632 68.868 0.026 0.000 0.856 4224 T HN 0.428 nan 8.240 nan 0.000 0.462 4232 E N 0.702 120.897 120.200 -0.008 0.000 2.472 4232 E HA -0.067 4.283 4.350 0.000 0.000 0.200 4232 E C 1.251 177.843 176.600 -0.014 0.000 1.046 4232 E CA 1.588 57.979 56.400 -0.014 0.000 0.871 4232 E CB -0.105 29.587 29.700 -0.012 0.000 0.806 4232 E HN 0.585 nan 8.360 nan 0.000 0.533 4233 T N 0.500 115.051 114.554 -0.004 0.000 2.896 4233 T HA -0.041 4.309 4.350 0.000 0.000 0.263 4233 T C 1.710 176.410 174.700 -0.000 0.000 1.050 4233 T CA 1.028 63.130 62.100 0.003 0.000 1.140 4233 T CB -0.050 68.825 68.868 0.011 0.000 0.877 4233 T HN 0.219 nan 8.240 nan 0.000 0.457 4234 M N 0.696 120.294 119.600 -0.003 0.000 2.159 4234 M HA -0.063 4.417 4.480 0.000 0.000 0.263 4234 M C 2.310 178.595 176.300 -0.024 0.000 1.063 4234 M CA 1.343 56.640 55.300 -0.005 0.000 1.110 4234 M CB -0.277 32.321 32.600 -0.003 0.000 1.374 4234 M HN 0.032 nan 8.290 nan 0.000 0.411 4235 K N 0.365 120.745 120.400 -0.033 0.000 2.015 4235 K HA -0.216 4.104 4.320 0.000 0.000 0.216 4235 K C 2.114 178.657 176.600 -0.095 0.000 1.052 4235 K CA 1.693 57.947 56.287 -0.055 0.000 0.937 4235 K CB -0.108 32.362 32.500 -0.050 0.000 0.719 4235 K HN 0.238 nan 8.250 nan 0.000 0.446 4236 Q N -0.424 119.313 119.800 -0.105 0.000 2.167 4236 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 4236 Q C 2.092 177.961 176.000 -0.218 0.000 0.970 4236 Q CA 1.699 57.371 55.803 -0.218 0.000 0.855 4236 Q CB -0.153 28.512 28.738 -0.123 0.000 0.911 4236 Q HN 0.441 nan 8.270 nan 0.000 0.438 4237 T N 0.943 115.472 114.554 -0.042 0.000 2.788 4237 T HA -0.149 4.201 4.350 0.000 0.000 0.268 4237 T C 1.684 176.386 174.700 0.003 0.000 1.044 4237 T CA 1.287 63.408 62.100 0.036 0.000 1.139 4237 T CB -0.031 68.858 68.868 0.035 0.000 0.867 4237 T HN 0.370 nan 8.240 nan 0.000 0.454 4238 E N 0.437 120.613 120.200 -0.040 0.000 2.158 4238 E HA -0.075 4.275 4.350 0.000 0.000 0.191 4238 E C 2.373 178.932 176.600 -0.067 0.000 0.982 4238 E CA 0.678 57.054 56.400 -0.039 0.000 0.823 4238 E CB -0.079 29.595 29.700 -0.043 0.000 0.766 4238 E HN 0.356 nan 8.360 nan 0.000 0.468 4239 S N -0.470 115.144 115.700 -0.143 0.000 2.402 4239 S HA -0.152 4.318 4.470 0.000 0.000 0.229 4239 S C 1.790 176.302 174.600 -0.148 0.000 1.021 4239 S CA 0.911 59.000 58.200 -0.186 0.000 0.974 4239 S CB -0.191 62.836 63.200 -0.289 0.000 0.800 4239 S HN 0.417 nan 8.310 nan 0.000 0.484 4240 H N 0.774 119.831 119.070 -0.022 0.000 2.403 4240 H HA 0.284 4.840 4.556 0.000 0.000 0.298 4240 H C 2.505 177.819 175.328 -0.023 0.000 1.059 4240 H CA 1.100 57.135 56.048 -0.022 0.000 1.363 4240 H CB -0.933 28.817 29.762 -0.021 0.000 1.410 4240 H HN 0.504 nan 8.280 nan 0.000 0.528 4241 A N 0.845 123.722 122.820 0.094 0.000 1.877 4241 A HA -0.123 4.197 4.320 0.000 0.000 0.216 4241 A C 2.769 180.366 177.584 0.020 0.000 1.186 4241 A CA 1.782 53.845 52.037 0.044 0.000 0.620 4241 A CB -0.937 18.078 19.000 0.025 0.000 0.822 4241 A HN 0.204 nan 8.150 nan 0.000 0.443 4242 V N -0.084 119.831 119.914 0.003 0.000 2.392 4242 V HA -0.269 3.851 4.120 0.000 0.000 0.249 4242 V C 2.528 178.620 176.094 -0.004 0.000 1.059 4242 V CA 2.474 64.767 62.300 -0.012 0.000 1.051 4242 V CB -0.658 31.144 31.823 -0.035 0.000 0.658 4242 V HN 0.593 nan 8.190 nan 0.000 0.455 4243 K N -0.107 120.301 120.400 0.015 0.000 2.057 4243 K HA -0.127 4.193 4.320 0.000 0.000 0.207 4243 K C 1.945 178.555 176.600 0.016 0.000 1.049 4243 K CA 1.382 57.684 56.287 0.025 0.000 0.931 4243 K CB -0.228 32.315 32.500 0.071 0.000 0.714 4243 K HN 0.259 nan 8.250 nan 0.000 0.440 4244 I N 0.287 120.869 120.570 0.021 0.000 2.163 4244 I HA -0.229 3.941 4.170 0.000 0.000 0.243 4244 I C 2.298 178.411 176.117 -0.006 0.000 1.085 4244 I CA 1.146 62.449 61.300 0.004 0.000 1.347 4244 I CB -1.091 36.911 38.000 0.003 0.000 1.044 4244 I HN 0.062 nan 8.210 nan 0.000 0.408 4245 V N 0.407 120.319 119.914 -0.004 0.000 2.453 4245 V HA -0.164 3.956 4.120 0.000 0.000 0.247 4245 V C 2.509 178.596 176.094 -0.012 0.000 1.048 4245 V CA 1.252 63.547 62.300 -0.008 0.000 1.049 4245 V CB 0.094 31.914 31.823 -0.005 0.000 0.672 4245 V HN 0.173 nan 8.190 nan 0.000 0.457 4246 V N 0.210 120.117 119.914 -0.011 0.000 2.427 4246 V HA -0.164 3.956 4.120 0.000 0.000 0.248 4246 V C 2.513 178.599 176.094 -0.014 0.000 1.051 4246 V CA 2.140 64.432 62.300 -0.013 0.000 1.048 4246 V CB -0.573 31.242 31.823 -0.013 0.000 0.666 4246 V HN 0.677 nan 8.190 nan 0.000 0.456 4247 E N 1.080 121.273 120.200 -0.013 0.000 2.107 4247 E HA -0.117 4.233 4.350 0.000 0.000 0.191 4247 E C 2.099 178.686 176.600 -0.021 0.000 0.982 4247 E CA 1.543 57.934 56.400 -0.015 0.000 0.809 4247 E CB -0.437 29.255 29.700 -0.014 0.000 0.756 4247 E HN 0.478 nan 8.360 nan 0.000 0.459 4248 A N 0.844 123.650 122.820 -0.024 0.000 1.933 4248 A HA -0.009 4.311 4.320 0.000 0.000 0.218 4248 A C 2.435 180.001 177.584 -0.031 0.000 1.175 4248 A CA 1.887 53.904 52.037 -0.032 0.000 0.628 4248 A CB -0.962 18.019 19.000 -0.033 0.000 0.814 4248 A HN 0.385 nan 8.150 nan 0.000 0.444 4249 A N 0.163 122.967 122.820 -0.026 0.000 1.908 4249 A HA -0.197 4.123 4.320 0.000 0.000 0.218 4249 A C 2.209 179.777 177.584 -0.027 0.000 1.181 4249 A CA 1.526 53.546 52.037 -0.028 0.000 0.627 4249 A CB -0.509 18.476 19.000 -0.025 0.000 0.818 4249 A HN 0.577 nan 8.150 nan 0.000 0.445 4250 R N -0.596 119.890 120.500 -0.022 0.000 2.105 4250 R HA -0.155 4.185 4.340 0.000 0.000 0.239 4250 R C 2.240 178.527 176.300 -0.021 0.000 1.135 4250 R CA 1.720 57.809 56.100 -0.019 0.000 0.967 4250 R CB -0.326 29.964 30.300 -0.016 0.000 0.861 4250 R HN 0.517 nan 8.270 nan 0.000 0.442 4251 R N 0.420 120.905 120.500 -0.025 0.000 2.189 4251 R HA 0.024 4.364 4.340 0.000 0.000 0.218 4251 R C 1.357 177.641 176.300 -0.028 0.000 1.074 4251 R CA 0.685 56.768 56.100 -0.027 0.000 0.991 4251 R CB 0.039 30.317 30.300 -0.036 0.000 0.883 4251 R HN 0.179 nan 8.270 nan 0.000 0.457 4252 L N 0.960 122.165 121.223 -0.030 0.000 2.791 4252 L HA 0.250 4.590 4.340 0.000 0.000 0.239 4252 L C 0.087 176.940 176.870 -0.028 0.000 1.203 4252 L CA -0.278 54.545 54.840 -0.029 0.000 1.002 4252 L CB 0.032 42.070 42.059 -0.034 0.000 1.295 4252 L HN 0.055 nan 8.230 nan 0.000 0.504 4253 L N 0.000 121.208 121.223 -0.024 0.000 2.949 4253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 4253 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 4253 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 4253 L HN 0.000 nan 8.230 nan 0.000 0.502