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 2rj3_1_F 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 TQQEIPNXET 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 0.000 174.574 174.600 -0.044 0.000 1.055 4004 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 4004 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 4005 D N 1.750 122.137 120.400 -0.021 0.000 2.333 4005 D HA 0.192 4.831 4.640 -0.001 0.000 0.208 4005 D C 0.596 176.904 176.300 0.013 0.000 0.984 4005 D CA 1.050 55.049 54.000 -0.002 0.000 0.873 4005 D CB 0.897 41.700 40.800 0.005 0.000 0.935 4005 D HN 0.476 nan 8.370 nan 0.000 0.521 4006 V N -2.225 117.692 119.914 0.005 0.000 2.960 4006 V HA 0.364 4.483 4.120 -0.001 0.000 0.315 4006 V C 0.931 177.034 176.094 0.016 0.000 1.087 4006 V CA -0.969 61.353 62.300 0.037 0.000 0.982 4006 V CB 1.650 33.495 31.823 0.037 0.000 1.039 4006 V HN -0.157 nan 8.190 nan 0.000 0.437 4007 F N 1.060 120.949 119.950 -0.101 0.000 2.234 4007 F HA 0.041 4.567 4.527 -0.001 0.000 0.299 4007 F C 1.851 177.421 175.800 -0.383 0.000 1.087 4007 F CA 2.349 60.201 58.000 -0.247 0.000 1.340 4007 F CB 0.058 38.876 39.000 -0.303 0.000 1.031 4007 F HN 0.832 nan 8.300 nan 0.000 0.500 4008 H N -1.866 117.184 119.070 -0.035 0.000 2.695 4008 H HA 0.266 4.822 4.556 -0.001 0.000 0.267 4008 H C 1.816 177.089 175.328 -0.092 0.000 0.973 4008 H CA 0.645 56.645 56.048 -0.081 0.000 1.223 4008 H CB 0.104 29.826 29.762 -0.066 0.000 1.442 4008 H HN 0.110 nan 8.280 nan 0.000 0.478 4009 L N -0.409 120.809 121.223 -0.010 0.000 2.446 4009 L HA 0.235 4.574 4.340 -0.001 0.000 0.219 4009 L C 1.036 177.977 176.870 0.118 0.000 1.116 4009 L CA 0.558 55.429 54.840 0.051 0.000 0.844 4009 L CB -0.035 42.020 42.059 -0.007 0.000 0.970 4009 L HN 0.472 nan 8.230 nan 0.000 0.457 4010 G N 1.609 110.380 108.800 -0.048 0.000 2.272 4010 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.280 4010 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.280 4010 G C -0.237 174.686 174.900 0.039 0.000 1.067 4010 G CA 0.090 45.151 45.100 -0.065 0.000 0.902 4010 G HN 0.251 nan 8.290 nan 0.000 0.500 4011 L N 0.201 121.431 121.223 0.012 0.000 2.381 4011 L HA 0.733 5.073 4.340 -0.001 0.000 0.268 4011 L C 0.785 177.657 176.870 0.002 0.000 0.997 4011 L CA -0.650 54.201 54.840 0.017 0.000 0.818 4011 L CB 2.376 44.453 42.059 0.031 0.000 1.310 4011 L HN 0.337 nan 8.230 nan 0.000 0.416 4012 T N -2.657 111.897 114.554 0.000 0.000 2.934 4012 T HA 0.245 4.595 4.350 -0.001 0.000 0.283 4012 T C 0.776 175.478 174.700 0.002 0.000 1.005 4012 T CA -0.791 61.308 62.100 -0.001 0.000 1.041 4012 T CB 2.001 70.866 68.868 -0.006 0.000 1.042 4012 T HN 0.676 nan 8.240 nan 0.000 0.505 4013 K N 0.653 121.055 120.400 0.004 0.000 2.152 4013 K HA -0.206 4.113 4.320 -0.001 0.000 0.206 4013 K C 1.938 178.538 176.600 0.000 0.000 1.048 4013 K CA 1.599 57.888 56.287 0.004 0.000 0.933 4013 K CB -0.285 32.219 32.500 0.006 0.000 0.721 4013 K HN 0.643 nan 8.250 nan 0.000 0.447 4014 N N 1.239 119.938 118.700 -0.002 0.000 2.309 4014 N HA -0.136 4.603 4.740 -0.001 0.000 0.182 4014 N C 0.994 176.499 175.510 -0.007 0.000 1.018 4014 N CA 1.334 54.381 53.050 -0.005 0.000 0.876 4014 N CB -0.067 38.416 38.487 -0.006 0.000 0.972 4014 N HN 0.198 nan 8.380 nan 0.000 0.434 4015 D N -0.092 120.303 120.400 -0.007 0.000 2.178 4015 D HA -0.082 4.558 4.640 -0.001 0.000 0.201 4015 D C 1.692 177.988 176.300 -0.007 0.000 0.980 4015 D CA 0.621 54.615 54.000 -0.010 0.000 0.842 4015 D CB -0.008 40.787 40.800 -0.008 0.000 0.948 4015 D HN 0.387 nan 8.370 nan 0.000 0.472 4016 L N -0.142 121.080 121.223 -0.002 0.000 2.313 4016 L HA -0.022 4.318 4.340 -0.001 0.000 0.214 4016 L C 0.470 177.338 176.870 -0.005 0.000 1.119 4016 L CA 0.398 55.237 54.840 -0.002 0.000 0.809 4016 L CB -0.279 41.778 42.059 -0.004 0.000 0.933 4016 L HN -0.009 nan 8.230 nan 0.000 0.449 4017 Q N -0.045 119.752 119.800 -0.006 0.000 2.468 4017 Q HA -0.245 4.094 4.340 -0.001 0.000 0.289 4017 Q C 1.117 177.113 176.000 -0.007 0.000 1.299 4017 Q CA 0.886 56.686 55.803 -0.006 0.000 0.838 4017 Q CB -2.017 26.718 28.738 -0.004 0.000 1.195 4017 Q HN 0.787 nan 8.270 nan 0.000 0.456 4018 G N -1.882 106.913 108.800 -0.009 0.000 2.176 4018 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.253 4018 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.253 4018 G C 0.362 175.250 174.900 -0.019 0.000 0.979 4018 G CA 0.339 45.432 45.100 -0.012 0.000 0.641 4018 G HN 1.276 nan 8.290 nan 0.000 0.530 4019 A N -0.232 122.575 122.820 -0.021 0.000 2.540 4019 A HA 0.539 4.859 4.320 -0.001 0.000 0.239 4019 A C 1.063 178.614 177.584 -0.055 0.000 1.061 4019 A CA 1.542 53.558 52.037 -0.034 0.000 0.758 4019 A CB 0.189 19.171 19.000 -0.030 0.000 0.991 4019 A HN 0.598 nan 8.150 nan 0.000 0.502 4020 Q N 0.824 120.581 119.800 -0.073 0.000 2.157 4020 Q HA 0.306 4.645 4.340 -0.001 0.000 0.235 4020 Q C -0.379 175.522 176.000 -0.166 0.000 0.803 4020 Q CA -0.045 55.699 55.803 -0.099 0.000 0.967 4020 Q CB 0.745 29.445 28.738 -0.064 0.000 1.150 4020 Q HN 0.747 nan 8.270 nan 0.000 0.482 4021 L N 0.731 121.859 121.223 -0.158 0.000 2.346 4021 L HA 0.821 5.161 4.340 -0.001 0.000 0.276 4021 L C -1.600 175.148 176.870 -0.203 0.000 1.006 4021 L CA -0.646 54.073 54.840 -0.202 0.000 0.817 4021 L CB 1.581 43.569 42.059 -0.118 0.000 1.272 4021 L HN -0.082 nan 8.230 nan 0.000 0.421 4022 A N 5.611 128.256 122.820 -0.293 0.000 2.365 4022 A HA 0.744 5.064 4.320 -0.001 0.000 0.318 4022 A C -0.979 176.572 177.584 -0.055 0.000 1.091 4022 A CA -0.603 51.338 52.037 -0.159 0.000 0.763 4022 A CB 1.140 20.038 19.000 -0.170 0.000 1.248 4022 A HN 0.680 nan 8.150 nan 0.000 0.442 4023 I N 2.159 122.734 120.570 0.008 0.000 2.336 4023 I HA 0.401 4.570 4.170 -0.001 0.000 0.292 4023 I C -0.270 175.895 176.117 0.080 0.000 0.991 4023 I CA -0.729 60.595 61.300 0.039 0.000 1.227 4023 I CB 1.883 39.894 38.000 0.018 0.000 1.366 4023 I HN 0.434 nan 8.210 nan 0.000 0.466 4024 V N 5.165 125.142 119.914 0.105 0.000 2.276 4024 V HA 0.483 4.602 4.120 -0.001 0.000 0.268 4024 V C -2.538 173.608 176.094 0.087 0.000 1.032 4024 V CA -1.902 60.473 62.300 0.125 0.000 0.810 4024 V CB 0.252 32.186 31.823 0.185 0.000 1.060 4024 V HN 0.468 nan 8.190 nan 0.000 0.446 4025 P HA 0.289 nan 4.420 nan 0.000 0.276 4025 P C 1.027 178.353 177.300 0.045 0.000 1.244 4025 P CA 0.240 63.365 63.100 0.042 0.000 0.801 4025 P CB 1.872 33.586 31.700 0.022 0.000 1.006 4026 G N 0.346 109.161 108.800 0.026 0.000 2.464 4026 G HA2 -0.085 3.874 3.960 -0.001 0.000 0.217 4026 G HA3 -0.085 3.874 3.960 -0.001 0.000 0.217 4026 G C 0.267 175.163 174.900 -0.006 0.000 1.138 4026 G CA 0.419 45.528 45.100 0.014 0.000 0.793 4026 G HN 0.509 nan 8.290 nan 0.000 0.539 4027 D N 0.144 120.539 120.400 -0.008 0.000 2.317 4027 D HA 0.275 4.914 4.640 -0.001 0.000 0.234 4027 D C -1.144 175.149 176.300 -0.011 0.000 1.112 4027 D CA -2.560 51.428 54.000 -0.021 0.000 0.840 4027 D CB 2.206 42.991 40.800 -0.024 0.000 1.078 4027 D HN -0.035 nan 8.370 nan 0.000 0.486 4028 P HA -0.146 nan 4.420 nan 0.000 0.218 4028 P C 0.816 178.121 177.300 0.009 0.000 1.148 4028 P CA 0.945 64.051 63.100 0.011 0.000 0.822 4028 P CB 0.476 32.175 31.700 -0.003 0.000 0.784 4029 E N -0.732 119.460 120.200 -0.013 0.000 2.347 4029 E HA -0.085 4.265 4.350 -0.001 0.000 0.196 4029 E C 1.710 178.277 176.600 -0.055 0.000 1.008 4029 E CA 0.375 56.761 56.400 -0.024 0.000 0.852 4029 E CB 0.059 29.744 29.700 -0.026 0.000 0.783 4029 E HN 0.129 nan 8.360 nan 0.000 0.505 4030 R N -0.165 120.303 120.500 -0.054 0.000 2.280 4030 R HA 0.054 4.393 4.340 -0.001 0.000 0.195 4030 R C 2.126 178.358 176.300 -0.113 0.000 0.935 4030 R CA 0.151 56.206 56.100 -0.075 0.000 1.033 4030 R CB -0.602 29.671 30.300 -0.046 0.000 0.964 4030 R HN 0.048 nan 8.270 nan 0.000 0.489 4031 V N 1.492 121.345 119.914 -0.102 0.000 2.282 4031 V HA -0.283 3.837 4.120 -0.001 0.000 0.249 4031 V C 2.421 178.268 176.094 -0.413 0.000 1.057 4031 V CA 2.252 64.469 62.300 -0.138 0.000 1.032 4031 V CB -0.439 31.389 31.823 0.007 0.000 0.645 4031 V HN 0.358 nan 8.190 nan 0.000 0.447 4032 E N 0.087 119.933 120.200 -0.589 0.000 2.085 4032 E HA -0.294 4.056 4.350 -0.001 0.000 0.194 4032 E C 2.210 178.446 176.600 -0.607 0.000 0.994 4032 E CA 1.565 57.370 56.400 -0.991 0.000 0.801 4032 E CB -0.030 29.270 29.700 -0.667 0.000 0.743 4032 E HN 0.524 nan 8.360 nan 0.000 0.453 4033 K N 0.272 120.470 120.400 -0.337 0.000 2.103 4033 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 4033 K C 1.972 178.458 176.600 -0.189 0.000 1.048 4033 K CA 1.343 57.500 56.287 -0.216 0.000 0.930 4033 K CB -0.134 32.285 32.500 -0.135 0.000 0.716 4033 K HN 0.227 nan 8.250 nan 0.000 0.444 4034 I N 0.157 120.615 120.570 -0.186 0.000 2.252 4034 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 4034 I C 2.241 178.278 176.117 -0.133 0.000 1.102 4034 I CA 1.149 62.373 61.300 -0.127 0.000 1.385 4034 I CB -0.302 37.645 38.000 -0.088 0.000 1.064 4034 I HN 0.132 nan 8.210 nan 0.000 0.414 4035 A N 0.688 123.381 122.820 -0.211 0.000 1.969 4035 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 4035 A C 2.480 179.987 177.584 -0.128 0.000 1.169 4035 A CA 1.526 53.475 52.037 -0.148 0.000 0.635 4035 A CB -0.719 18.168 19.000 -0.188 0.000 0.810 4035 A HN 0.419 nan 8.150 nan 0.000 0.445 4036 A N -0.472 122.227 122.820 -0.203 0.000 2.125 4036 A HA 0.059 4.379 4.320 -0.001 0.000 0.219 4036 A C 1.823 179.366 177.584 -0.069 0.000 1.156 4036 A CA 1.173 53.131 52.037 -0.130 0.000 0.671 4036 A CB -0.454 18.454 19.000 -0.154 0.000 0.794 4036 A HN 0.480 nan 8.150 nan 0.000 0.459 4037 L N -1.423 119.760 121.223 -0.066 0.000 2.592 4037 L HA 0.227 4.566 4.340 -0.001 0.000 0.227 4037 L C 0.746 177.600 176.870 -0.027 0.000 1.127 4037 L CA -0.123 54.691 54.840 -0.044 0.000 0.884 4037 L CB -0.217 41.813 42.059 -0.048 0.000 1.065 4037 L HN 0.401 nan 8.230 nan 0.000 0.457 4038 M N -1.483 118.107 119.600 -0.017 0.000 2.852 4038 M HA 0.340 4.819 4.480 -0.001 0.000 0.301 4038 M C -0.889 175.420 176.300 0.016 0.000 1.229 4038 M CA -0.872 54.428 55.300 0.000 0.000 0.832 4038 M CB 1.580 34.184 32.600 0.007 0.000 1.726 4038 M HN -0.179 nan 8.290 nan 0.000 0.497 4039 D N 1.326 121.738 120.400 0.021 0.000 2.255 4039 D HA 0.203 4.842 4.640 -0.001 0.000 0.249 4039 D C -0.535 175.792 176.300 0.045 0.000 1.078 4039 D CA -0.002 54.014 54.000 0.027 0.000 0.896 4039 D CB 0.821 41.632 40.800 0.017 0.000 1.194 4039 D HN 0.444 nan 8.370 nan 0.000 0.429 4040 K N -0.113 120.318 120.400 0.051 0.000 3.244 4040 K HA -0.120 4.200 4.320 -0.001 0.000 0.270 4040 K C -2.391 174.271 176.600 0.105 0.000 1.016 4040 K CA 0.047 56.371 56.287 0.062 0.000 0.754 4040 K CB -1.236 31.288 32.500 0.040 0.000 1.326 4040 K HN 0.382 nan 8.250 nan 0.000 0.465 4041 P HA 0.146 nan 4.420 nan 0.000 0.276 4041 P C -0.398 177.114 177.300 0.352 0.000 1.243 4041 P CA -0.107 63.187 63.100 0.323 0.000 0.768 4041 P CB 1.268 33.166 31.700 0.330 0.000 0.856 4042 V N 4.538 124.563 119.914 0.184 0.000 2.531 4042 V HA 0.263 4.382 4.120 -0.001 0.000 0.301 4042 V C 0.503 176.168 176.094 -0.715 0.000 1.034 4042 V CA -0.914 61.261 62.300 -0.208 0.000 0.865 4042 V CB 2.017 33.769 31.823 -0.118 0.000 0.995 4042 V HN 0.477 nan 8.190 nan 0.000 0.424 4043 K N 3.667 123.224 120.400 -1.405 0.000 2.416 4043 K HA 0.343 4.662 4.320 -0.001 0.000 0.283 4043 K C 0.144 176.329 176.600 -0.691 0.000 1.037 4043 K CA -0.070 55.237 56.287 -1.633 0.000 0.995 4043 K CB 0.701 32.414 32.500 -1.312 0.000 0.938 4043 K HN 0.615 nan 8.250 nan 0.000 0.475 4044 L N 2.816 123.743 121.223 -0.494 0.000 2.296 4044 L HA 0.329 4.668 4.340 -0.001 0.000 0.193 4044 L C 0.427 177.208 176.870 -0.147 0.000 1.123 4044 L CA 0.253 54.960 54.840 -0.222 0.000 0.805 4044 L CB 0.130 42.126 42.059 -0.106 0.000 1.004 4044 L HN 0.723 nan 8.230 nan 0.000 0.478 4045 A N -1.252 121.513 122.820 -0.092 0.000 2.587 4045 A HA 0.663 4.982 4.320 -0.001 0.000 0.293 4045 A C -1.128 176.426 177.584 -0.049 0.000 1.087 4045 A CA -0.284 51.726 52.037 -0.045 0.000 0.692 4045 A CB 1.859 20.926 19.000 0.112 0.000 1.291 4045 A HN -0.063 nan 8.150 nan 0.000 0.407 4046 S N 0.770 116.344 115.700 -0.210 0.000 2.775 4046 S HA 0.598 5.067 4.470 -0.001 0.000 0.277 4046 S C -1.658 172.715 174.600 -0.379 0.000 1.156 4046 S CA -0.460 57.645 58.200 -0.158 0.000 1.081 4046 S CB 0.095 63.233 63.200 -0.103 0.000 1.054 4046 S HN 0.663 nan 8.310 nan 0.000 0.482 4047 H N 3.679 122.825 119.070 0.127 0.000 2.840 4047 H HA 0.504 5.059 4.556 -0.001 0.000 0.340 4047 H C 0.590 176.032 175.328 0.189 0.000 1.004 4047 H CA -0.404 55.726 56.048 0.137 0.000 1.288 4047 H CB 1.484 31.327 29.762 0.135 0.000 1.607 4047 H HN 0.755 nan 8.280 nan 0.000 0.522 4048 R N 0.520 121.144 120.500 0.207 0.000 3.853 4048 R HA -0.230 4.109 4.340 -0.001 0.000 0.440 4048 R C 1.166 177.417 176.300 -0.082 0.000 0.241 4048 R CA 1.925 58.069 56.100 0.074 0.000 1.395 4048 R CB -0.747 29.635 30.300 0.136 0.000 0.984 4048 R HN 0.735 nan 8.270 nan 0.000 0.570 4049 E N 2.020 122.000 120.200 -0.368 0.000 2.476 4049 E HA 0.002 4.351 4.350 -0.001 0.000 0.191 4049 E C -0.120 176.214 176.600 -0.444 0.000 1.064 4049 E CA 0.667 56.802 56.400 -0.443 0.000 0.866 4049 E CB 0.099 29.485 29.700 -0.522 0.000 0.952 4049 E HN 0.372 nan 8.360 nan 0.000 0.492 4050 F N 1.804 121.804 119.950 0.084 0.000 2.309 4050 F HA 0.282 4.809 4.527 -0.001 0.000 0.366 4050 F C 0.170 176.031 175.800 0.101 0.000 1.104 4050 F CA -0.661 57.399 58.000 0.099 0.000 1.179 4050 F CB 1.277 40.351 39.000 0.124 0.000 1.437 4050 F HN -0.313 nan 8.300 nan 0.000 0.528 4051 T N 1.963 116.649 114.554 0.221 0.000 2.767 4051 T HA 0.413 4.763 4.350 -0.001 0.000 0.288 4051 T C -0.109 174.740 174.700 0.249 0.000 0.963 4051 T CA -0.690 61.530 62.100 0.199 0.000 1.019 4051 T CB 0.914 69.883 68.868 0.168 0.000 0.923 4051 T HN 0.518 nan 8.240 nan 0.000 0.468 4052 S N 2.502 118.341 115.700 0.233 0.000 2.500 4052 S HA 0.751 5.220 4.470 -0.001 0.000 0.301 4052 S C -1.466 173.277 174.600 0.239 0.000 1.092 4052 S CA -1.008 57.330 58.200 0.229 0.000 1.030 4052 S CB 1.149 64.440 63.200 0.151 0.000 1.031 4052 S HN 0.662 nan 8.310 nan 0.000 0.483 4053 W N 1.268 122.588 121.300 0.033 0.000 2.864 4053 W HA 0.633 5.293 4.660 -0.000 0.000 0.343 4053 W C 0.246 176.773 176.519 0.014 0.000 1.109 4053 W CA -0.787 56.569 57.345 0.019 0.000 1.192 4053 W CB 1.787 31.255 29.460 0.013 0.000 1.426 4053 W HN 0.653 nan 8.180 nan 0.000 0.529 4054 R N 1.668 122.280 120.500 0.185 0.000 2.664 4054 R HA 0.893 5.232 4.340 -0.001 0.000 0.286 4054 R C -0.705 175.692 176.300 0.161 0.000 0.967 4054 R CA -0.303 55.871 56.100 0.124 0.000 0.933 4054 R CB 1.599 31.923 30.300 0.041 0.000 1.146 4054 R HN 0.668 nan 8.270 nan 0.000 0.468 4055 A N 2.244 125.131 122.820 0.111 0.000 2.535 4055 A HA 0.502 4.821 4.320 -0.001 0.000 0.296 4055 A C -1.616 175.998 177.584 0.051 0.000 1.248 4055 A CA -0.657 51.438 52.037 0.096 0.000 0.686 4055 A CB 1.764 20.823 19.000 0.098 0.000 1.315 4055 A HN 0.701 nan 8.150 nan 0.000 0.460 4056 E N -0.206 120.017 120.200 0.038 0.000 2.275 4056 E HA 0.637 4.986 4.350 -0.001 0.000 0.270 4056 E C -2.090 174.517 176.600 0.012 0.000 0.882 4056 E CA -0.344 56.068 56.400 0.021 0.000 0.758 4056 E CB 1.576 31.287 29.700 0.019 0.000 1.195 4056 E HN 0.523 nan 8.360 nan 0.000 0.419 4057 L N 4.398 125.623 121.223 0.003 0.000 2.372 4057 L HA 0.348 4.688 4.340 -0.001 0.000 0.274 4057 L C -0.827 176.040 176.870 -0.005 0.000 0.988 4057 L CA -0.644 54.194 54.840 -0.003 0.000 0.833 4057 L CB 1.620 43.674 42.059 -0.009 0.000 1.236 4057 L HN 0.736 nan 8.230 nan 0.000 0.410 4058 D N 3.488 123.885 120.400 -0.004 0.000 2.686 4058 D HA -0.195 4.444 4.640 -0.001 0.000 0.235 4058 D C 1.030 177.327 176.300 -0.004 0.000 1.160 4058 D CA 1.382 55.379 54.000 -0.005 0.000 0.645 4058 D CB -0.760 40.035 40.800 -0.008 0.000 1.039 4058 D HN 1.097 nan 8.370 nan 0.000 0.423 4059 G N -0.520 108.279 108.800 -0.002 0.000 2.176 4059 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.252 4059 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.252 4059 G C 0.039 174.937 174.900 -0.003 0.000 1.024 4059 G CA 0.531 45.631 45.100 -0.001 0.000 0.755 4059 G HN 0.345 nan 8.290 nan 0.000 0.507 4060 K N -0.321 120.077 120.400 -0.003 0.000 2.482 4060 K HA 0.728 5.048 4.320 -0.001 0.000 0.251 4060 K C 0.241 176.838 176.600 -0.004 0.000 0.936 4060 K CA -0.081 56.202 56.287 -0.006 0.000 0.791 4060 K CB 2.000 34.494 32.500 -0.011 0.000 1.213 4060 K HN 0.705 nan 8.250 nan 0.000 0.428 4061 A N 2.093 124.910 122.820 -0.005 0.000 2.440 4061 A HA 0.463 4.782 4.320 -0.001 0.000 0.251 4061 A C 0.128 177.707 177.584 -0.008 0.000 1.089 4061 A CA -0.286 51.749 52.037 -0.002 0.000 0.779 4061 A CB -0.020 18.978 19.000 -0.004 0.000 1.022 4061 A HN 0.450 nan 8.150 nan 0.000 0.492 4062 V N 0.894 120.809 119.914 0.002 0.000 2.841 4062 V HA 0.665 4.785 4.120 -0.001 0.000 0.310 4062 V C -0.677 175.429 176.094 0.019 0.000 1.090 4062 V CA -1.019 61.279 62.300 -0.004 0.000 0.930 4062 V CB 1.740 33.560 31.823 -0.005 0.000 1.014 4062 V HN 0.633 nan 8.190 nan 0.000 0.425 4063 I N 3.587 124.162 120.570 0.007 0.000 2.377 4063 I HA 0.550 4.720 4.170 -0.001 0.000 0.293 4063 I C -0.198 175.955 176.117 0.060 0.000 0.987 4063 I CA -0.625 60.700 61.300 0.042 0.000 1.185 4063 I CB 1.871 39.885 38.000 0.023 0.000 1.341 4063 I HN 0.543 nan 8.210 nan 0.000 0.455 4064 V N 5.524 125.506 119.914 0.113 0.000 2.370 4064 V HA 0.451 4.570 4.120 -0.001 0.000 0.283 4064 V C -0.199 175.990 176.094 0.159 0.000 1.023 4064 V CA -0.490 61.877 62.300 0.113 0.000 0.857 4064 V CB 1.865 33.740 31.823 0.086 0.000 0.985 4064 V HN 0.901 nan 8.190 nan 0.000 0.443 4065 C N 5.155 124.544 119.300 0.148 0.000 2.551 4065 C HA 0.692 5.152 4.460 -0.001 0.000 0.332 4065 C C 0.528 175.631 174.990 0.187 0.000 1.139 4065 C CA -0.320 58.809 59.018 0.185 0.000 1.328 4065 C CB 1.005 28.855 27.740 0.184 0.000 1.903 4065 C HN 1.070 nan 8.230 nan 0.000 0.459 4066 S N 3.402 119.217 115.700 0.193 0.000 2.603 4066 S HA 0.426 4.895 4.470 -0.001 0.000 0.268 4066 S C 0.898 175.644 174.600 0.243 0.000 1.317 4066 S CA 0.415 58.709 58.200 0.156 0.000 1.012 4066 S CB 1.301 64.553 63.200 0.086 0.000 0.926 4066 S HN 1.092 nan 8.310 nan 0.000 0.539 4067 T N -2.175 112.477 114.554 0.163 0.000 2.971 4067 T HA 0.539 4.888 4.350 -0.001 0.000 0.252 4067 T C 1.127 175.851 174.700 0.041 0.000 1.022 4067 T CA 0.313 62.545 62.100 0.220 0.000 0.980 4067 T CB -0.780 68.178 68.868 0.150 0.000 1.044 4067 T HN 1.962 nan 8.240 nan 0.000 0.501 4068 G N 1.600 110.356 108.800 -0.074 0.000 2.829 4068 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.628 4068 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.628 4068 G C -0.586 174.283 174.900 -0.051 0.000 1.412 4068 G CA -0.556 44.468 45.100 -0.128 0.000 0.864 4068 G HN 0.643 nan 8.290 nan 0.000 0.544 4069 I N 2.102 122.638 120.570 -0.056 0.000 2.471 4069 I HA 0.500 4.670 4.170 -0.001 0.000 0.286 4069 I C 1.150 177.259 176.117 -0.013 0.000 1.079 4069 I CA 1.306 62.590 61.300 -0.027 0.000 1.398 4069 I CB 0.592 38.571 38.000 -0.035 0.000 1.403 4069 I HN 1.987 nan 8.210 nan 0.000 0.530 4070 G N 3.897 112.699 108.800 0.004 0.000 2.650 4070 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.686 4070 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.686 4070 G C 0.527 175.436 174.900 0.016 0.000 1.205 4070 G CA -0.497 44.609 45.100 0.009 0.000 0.781 4070 G HN 0.933 nan 8.290 nan 0.000 0.648 4071 G N 0.651 109.459 108.800 0.014 0.000 2.440 4071 G HA2 0.031 3.990 3.960 -0.001 0.000 0.218 4071 G HA3 0.031 3.990 3.960 -0.001 0.000 0.218 4071 G C 0.151 175.066 174.900 0.024 0.000 1.154 4071 G CA 2.166 47.276 45.100 0.018 0.000 0.767 4071 G HN 0.694 nan 8.290 nan 0.000 0.552 4072 P HA -0.136 nan 4.420 nan 0.000 0.214 4072 P C 2.470 179.801 177.300 0.051 0.000 1.163 4072 P CA 2.494 65.596 63.100 0.004 0.000 0.889 4072 P CB -0.271 31.421 31.700 -0.013 0.000 0.790 4073 S N -2.132 113.617 115.700 0.081 0.000 2.406 4073 S HA -0.106 4.363 4.470 -0.001 0.000 0.228 4073 S C 1.928 176.690 174.600 0.270 0.000 1.020 4073 S CA 1.684 60.010 58.200 0.209 0.000 0.965 4073 S CB -1.943 61.316 63.200 0.099 0.000 0.798 4073 S HN 0.089 nan 8.310 nan 0.000 0.488 4074 T N 3.181 117.819 114.554 0.138 0.000 2.684 4074 T HA -0.130 4.220 4.350 -0.001 0.000 0.267 4074 T C 2.334 177.052 174.700 0.030 0.000 1.036 4074 T CA 1.958 64.113 62.100 0.091 0.000 1.148 4074 T CB -0.774 68.113 68.868 0.031 0.000 0.863 4074 T HN 0.802 nan 8.240 nan 0.000 0.436 4075 S N 1.091 116.813 115.700 0.036 0.000 2.399 4075 S HA -0.023 4.446 4.470 -0.001 0.000 0.231 4075 S C 2.060 176.677 174.600 0.027 0.000 1.022 4075 S CA 0.735 58.964 58.200 0.047 0.000 0.983 4075 S CB -0.723 62.601 63.200 0.206 0.000 0.803 4075 S HN 0.485 nan 8.310 nan 0.000 0.480 4076 I N 2.126 122.697 120.570 0.001 0.000 2.163 4076 I HA -0.096 4.073 4.170 -0.001 0.000 0.240 4076 I C 3.113 179.118 176.117 -0.186 0.000 1.081 4076 I CA 1.100 62.335 61.300 -0.109 0.000 1.353 4076 I CB -0.708 37.153 38.000 -0.232 0.000 1.054 4076 I HN 0.415 nan 8.210 nan 0.000 0.407 4077 A N 0.401 123.102 122.820 -0.198 0.000 1.883 4077 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 4077 A C 2.414 179.981 177.584 -0.029 0.000 1.186 4077 A CA 2.063 53.998 52.037 -0.170 0.000 0.624 4077 A CB -1.067 17.976 19.000 0.072 0.000 0.822 4077 A HN 0.250 nan 8.150 nan 0.000 0.444 4078 V N 0.101 119.972 119.914 -0.070 0.000 2.261 4078 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 4078 V C 2.627 178.660 176.094 -0.102 0.000 1.047 4078 V CA 2.471 64.640 62.300 -0.218 0.000 1.015 4078 V CB -0.827 30.651 31.823 -0.575 0.000 0.642 4078 V HN 0.761 nan 8.190 nan 0.000 0.446 4079 E N 0.968 121.121 120.200 -0.079 0.000 2.049 4079 E HA -0.272 4.078 4.350 -0.001 0.000 0.198 4079 E C 2.078 178.705 176.600 0.046 0.000 1.007 4079 E CA 2.219 58.620 56.400 0.002 0.000 0.809 4079 E CB -0.340 29.388 29.700 0.047 0.000 0.749 4079 E HN 0.682 nan 8.360 nan 0.000 0.450 4080 E N -0.335 119.883 120.200 0.029 0.000 2.152 4080 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 4080 E C 2.270 178.910 176.600 0.067 0.000 0.983 4080 E CA 0.841 57.265 56.400 0.041 0.000 0.818 4080 E CB -0.103 29.602 29.700 0.008 0.000 0.758 4080 E HN 0.304 nan 8.360 nan 0.000 0.467 4081 L N 0.532 121.822 121.223 0.110 0.000 2.093 4081 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 4081 L C 2.532 179.514 176.870 0.187 0.000 1.085 4081 L CA 0.881 55.820 54.840 0.165 0.000 0.755 4081 L CB -0.365 41.864 42.059 0.283 0.000 0.904 4081 L HN 0.146 nan 8.230 nan 0.000 0.435 4082 A N -0.550 122.427 122.820 0.262 0.000 1.898 4082 A HA -0.240 4.080 4.320 -0.001 0.000 0.216 4082 A C 2.195 179.846 177.584 0.111 0.000 1.181 4082 A CA 1.372 53.543 52.037 0.223 0.000 0.620 4082 A CB -0.425 18.703 19.000 0.212 0.000 0.819 4082 A HN 0.450 nan 8.150 nan 0.000 0.442 4083 Q N -0.642 119.210 119.800 0.087 0.000 2.226 4083 Q HA -0.049 4.290 4.340 -0.001 0.000 0.204 4083 Q C 1.555 177.583 176.000 0.047 0.000 0.975 4083 Q CA 1.142 56.981 55.803 0.059 0.000 0.866 4083 Q CB -0.246 28.524 28.738 0.053 0.000 0.915 4083 Q HN 0.681 nan 8.270 nan 0.000 0.440 4084 L N -1.571 119.681 121.223 0.048 0.000 2.591 4084 L HA 0.165 4.504 4.340 -0.001 0.000 0.228 4084 L C 1.135 178.016 176.870 0.019 0.000 1.133 4084 L CA 0.480 55.338 54.840 0.030 0.000 0.880 4084 L CB 0.363 42.439 42.059 0.029 0.000 1.033 4084 L HN 0.389 nan 8.230 nan 0.000 0.450 4085 G N -0.332 108.483 108.800 0.024 0.000 2.205 4085 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.180 4085 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.180 4085 G C 0.209 175.095 174.900 -0.022 0.000 1.004 4085 G CA -0.728 44.375 45.100 0.006 0.000 0.670 4085 G HN 0.050 nan 8.290 nan 0.000 0.496 4086 I N 0.636 121.180 120.570 -0.043 0.000 2.556 4086 I HA 0.385 4.554 4.170 -0.001 0.000 0.284 4086 I C 1.344 177.371 176.117 -0.151 0.000 1.114 4086 I CA 0.353 61.539 61.300 -0.190 0.000 1.418 4086 I CB 1.272 39.048 38.000 -0.374 0.000 1.394 4086 I HN 0.086 nan 8.210 nan 0.000 0.552 4087 R N 2.226 122.610 120.500 -0.193 0.000 2.509 4087 R HA 0.190 4.529 4.340 -0.001 0.000 0.297 4087 R C -0.465 175.805 176.300 -0.049 0.000 0.951 4087 R CA 0.257 56.339 56.100 -0.030 0.000 1.103 4087 R CB 0.650 30.954 30.300 0.007 0.000 1.283 4087 R HN 0.596 nan 8.270 nan 0.000 0.534 4088 T N 0.208 114.580 114.554 -0.305 0.000 2.879 4088 T HA 0.538 4.888 4.350 -0.001 0.000 0.290 4088 T C -1.218 173.229 174.700 -0.421 0.000 0.993 4088 T CA -0.410 61.582 62.100 -0.180 0.000 0.975 4088 T CB 1.340 70.148 68.868 -0.099 0.000 0.981 4088 T HN -0.149 nan 8.240 nan 0.000 0.439 4089 F N 2.463 122.411 119.950 -0.003 0.000 2.518 4089 F HA 0.585 5.112 4.527 -0.001 0.000 0.323 4089 F C -0.365 175.432 175.800 -0.004 0.000 1.129 4089 F CA -1.116 56.882 58.000 -0.002 0.000 0.920 4089 F CB 1.399 40.394 39.000 -0.008 0.000 1.160 4089 F HN 0.235 nan 8.300 nan 0.000 0.440 4090 L N 4.067 125.370 121.223 0.135 0.000 2.316 4090 L HA 0.533 4.873 4.340 -0.001 0.000 0.280 4090 L C -0.072 176.847 176.870 0.083 0.000 1.006 4090 L CA -0.713 54.175 54.840 0.082 0.000 0.836 4090 L CB 1.793 43.870 42.059 0.030 0.000 1.221 4090 L HN 0.595 nan 8.230 nan 0.000 0.418 4091 R N 3.470 124.013 120.500 0.072 0.000 2.265 4091 R HA 0.468 4.808 4.340 -0.001 0.000 0.314 4091 R C -0.914 175.407 176.300 0.036 0.000 1.053 4091 R CA -0.575 55.560 56.100 0.057 0.000 0.931 4091 R CB 1.136 31.464 30.300 0.047 0.000 1.024 4091 R HN 0.545 nan 8.270 nan 0.000 0.457 4092 I N 4.449 125.038 120.570 0.031 0.000 2.355 4092 I HA 0.556 4.725 4.170 -0.001 0.000 0.288 4092 I C -0.493 175.637 176.117 0.021 0.000 0.999 4092 I CA 0.019 61.331 61.300 0.020 0.000 1.163 4092 I CB 1.509 39.515 38.000 0.010 0.000 1.316 4092 I HN 0.763 nan 8.210 nan 0.000 0.454 4093 G N 4.230 113.043 108.800 0.022 0.000 3.022 4093 G HA2 0.721 4.681 3.960 -0.001 0.000 0.284 4093 G HA3 0.721 4.681 3.960 -0.001 0.000 0.284 4093 G C -1.093 173.823 174.900 0.026 0.000 1.375 4093 G CA -0.282 44.832 45.100 0.023 0.000 0.902 4093 G HN 0.621 nan 8.290 nan 0.000 0.538 4094 T N -2.965 111.607 114.554 0.030 0.000 2.908 4094 T HA 0.741 5.090 4.350 -0.001 0.000 0.290 4094 T C -0.507 174.219 174.700 0.043 0.000 1.034 4094 T CA -0.640 61.482 62.100 0.036 0.000 1.010 4094 T CB 2.089 70.979 68.868 0.037 0.000 1.068 4094 T HN 0.798 nan 8.240 nan 0.000 0.481 4095 T N -0.179 114.399 114.554 0.039 0.000 2.843 4095 T HA 0.704 5.053 4.350 -0.001 0.000 0.302 4095 T C -0.760 173.956 174.700 0.026 0.000 1.232 4095 T CA -0.457 61.664 62.100 0.034 0.000 1.009 4095 T CB 1.470 70.352 68.868 0.022 0.000 1.254 4095 T HN 1.180 nan 8.240 nan 0.000 0.504 4096 G N 1.441 110.256 108.800 0.025 0.000 2.502 4096 G HA2 0.641 4.601 3.960 -0.001 0.000 0.311 4096 G HA3 0.641 4.601 3.960 -0.001 0.000 0.311 4096 G C -0.078 174.826 174.900 0.006 0.000 1.270 4096 G CA -0.252 44.858 45.100 0.017 0.000 0.948 4096 G HN 0.970 nan 8.290 nan 0.000 0.487 4097 A N 2.547 125.349 122.820 -0.029 0.000 2.488 4097 A HA 0.435 4.755 4.320 -0.001 0.000 0.249 4097 A C 1.064 178.598 177.584 -0.082 0.000 1.083 4097 A CA -0.237 51.751 52.037 -0.082 0.000 0.768 4097 A CB 0.270 19.204 19.000 -0.110 0.000 1.017 4097 A HN 0.703 nan 8.150 nan 0.000 0.496 4098 I N 0.358 120.849 120.570 -0.131 0.000 3.265 4098 I HA -0.021 4.149 4.170 -0.001 0.000 0.282 4098 I C 0.647 176.697 176.117 -0.111 0.000 1.207 4098 I CA 0.333 61.565 61.300 -0.113 0.000 1.449 4098 I CB 0.006 37.895 38.000 -0.185 0.000 1.121 4098 I HN 0.570 nan 8.210 nan 0.000 0.442 4099 Q N 1.347 121.031 119.800 -0.194 0.000 2.259 4099 Q HA 0.186 4.526 4.340 -0.001 0.000 0.249 4099 Q C -1.711 174.137 176.000 -0.253 0.000 0.914 4099 Q CA -1.731 53.924 55.803 -0.246 0.000 0.904 4099 Q CB 0.915 29.369 28.738 -0.473 0.000 1.213 4099 Q HN -0.028 nan 8.270 nan 0.000 0.428 4100 P HA -0.137 nan 4.420 nan 0.000 0.220 4100 P C 0.577 177.845 177.300 -0.054 0.000 1.148 4100 P CA 1.447 64.516 63.100 -0.052 0.000 0.803 4100 P CB 0.079 31.793 31.700 0.023 0.000 0.782 4101 H N -2.463 116.571 119.070 -0.061 0.000 2.539 4101 H HA 0.257 4.813 4.556 -0.001 0.000 0.267 4101 H C 0.440 175.712 175.328 -0.094 0.000 0.982 4101 H CA -0.230 55.784 56.048 -0.057 0.000 1.146 4101 H CB -0.960 28.775 29.762 -0.046 0.000 1.382 4101 H HN 0.057 nan 8.280 nan 0.000 0.577 4102 I N 2.346 122.661 120.570 -0.425 0.000 2.312 4102 I HA 0.160 4.330 4.170 -0.001 0.000 0.290 4102 I C -0.415 175.635 176.117 -0.111 0.000 1.008 4102 I CA -0.764 60.340 61.300 -0.327 0.000 1.226 4102 I CB 0.869 38.570 38.000 -0.499 0.000 1.371 4102 I HN 0.247 nan 8.210 nan 0.000 0.468 4103 N N 4.860 123.559 118.700 -0.003 0.000 2.482 4103 N HA 0.341 5.081 4.740 -0.001 0.000 0.279 4103 N C -0.466 175.046 175.510 0.004 0.000 1.182 4103 N CA -0.636 52.417 53.050 0.006 0.000 0.969 4103 N CB 1.630 40.133 38.487 0.027 0.000 1.201 4103 N HN 0.156 nan 8.380 nan 0.000 0.523 4104 V N 0.750 120.662 119.914 -0.003 0.000 2.540 4104 V HA 0.282 4.401 4.120 -0.001 0.000 0.297 4104 V C 1.492 177.576 176.094 -0.016 0.000 1.024 4104 V CA 1.413 63.710 62.300 -0.005 0.000 1.105 4104 V CB 0.041 31.861 31.823 -0.005 0.000 0.938 4104 V HN 1.044 nan 8.190 nan 0.000 0.482 4105 G N 3.985 112.773 108.800 -0.021 0.000 2.259 4105 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.217 4105 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.217 4105 G C -0.033 174.839 174.900 -0.048 0.000 1.001 4105 G CA -0.060 45.002 45.100 -0.064 0.000 0.627 4105 G HN 0.665 nan 8.290 nan 0.000 0.501 4106 D N 0.430 120.839 120.400 0.015 0.000 2.400 4106 D HA 0.437 5.077 4.640 -0.001 0.000 0.238 4106 D C 0.512 176.869 176.300 0.095 0.000 1.157 4106 D CA 0.296 54.340 54.000 0.074 0.000 0.889 4106 D CB 1.536 42.432 40.800 0.161 0.000 1.199 4106 D HN 0.261 nan 8.370 nan 0.000 0.436 4107 V N 2.779 122.760 119.914 0.111 0.000 2.417 4107 V HA 0.332 4.452 4.120 -0.001 0.000 0.291 4107 V C 0.006 176.153 176.094 0.088 0.000 1.024 4107 V CA -0.692 61.669 62.300 0.101 0.000 0.861 4107 V CB 1.077 32.964 31.823 0.106 0.000 0.985 4107 V HN 0.282 nan 8.190 nan 0.000 0.436 4108 L N 5.637 126.904 121.223 0.074 0.000 2.325 4108 L HA 0.630 4.970 4.340 -0.001 0.000 0.281 4108 L C -0.624 176.268 176.870 0.037 0.000 1.004 4108 L CA -0.774 54.108 54.840 0.070 0.000 0.823 4108 L CB 1.954 44.046 42.059 0.056 0.000 1.236 4108 L HN 0.334 nan 8.230 nan 0.000 0.415 4109 V N 1.683 121.616 119.914 0.031 0.000 2.427 4109 V HA 0.331 4.450 4.120 -0.001 0.000 0.286 4109 V C 0.326 176.426 176.094 0.010 0.000 1.034 4109 V CA -0.434 61.873 62.300 0.011 0.000 0.893 4109 V CB 1.705 33.525 31.823 -0.005 0.000 0.982 4109 V HN 0.725 nan 8.190 nan 0.000 0.452 4110 T N 3.206 117.762 114.554 0.002 0.000 2.743 4110 T HA 0.223 4.573 4.350 -0.001 0.000 0.293 4110 T C 1.301 176.001 174.700 0.000 0.000 0.945 4110 T CA 0.182 62.281 62.100 -0.003 0.000 1.030 4110 T CB 1.249 70.112 68.868 -0.008 0.000 0.912 4110 T HN 0.980 nan 8.240 nan 0.000 0.483 4111 T N 0.850 115.406 114.554 0.003 0.000 2.894 4111 T HA 0.463 4.812 4.350 -0.001 0.000 0.258 4111 T C 0.762 175.468 174.700 0.009 0.000 1.043 4111 T CA 0.346 62.454 62.100 0.014 0.000 1.141 4111 T CB 0.127 69.009 68.868 0.023 0.000 0.873 4111 T HN 0.760 nan 8.240 nan 0.000 0.449 4112 A N 0.611 123.427 122.820 -0.007 0.000 2.586 4112 A HA 0.702 5.022 4.320 -0.001 0.000 0.290 4112 A C -0.864 176.698 177.584 -0.037 0.000 1.086 4112 A CA -0.532 51.496 52.037 -0.016 0.000 0.665 4112 A CB 1.184 20.171 19.000 -0.022 0.000 1.279 4112 A HN 0.818 nan 8.150 nan 0.000 0.423 4113 S N -0.438 115.236 115.700 -0.042 0.000 2.570 4113 S HA 0.690 5.159 4.470 -0.001 0.000 0.286 4113 S C -0.633 173.908 174.600 -0.097 0.000 1.099 4113 S CA -0.710 57.445 58.200 -0.075 0.000 0.913 4113 S CB 1.233 64.398 63.200 -0.059 0.000 1.085 4113 S HN 1.323 nan 8.310 nan 0.000 0.480 4114 V N 2.537 122.341 119.914 -0.184 0.000 2.479 4114 V HA 0.210 4.330 4.120 -0.001 0.000 0.281 4114 V C 0.701 176.708 176.094 -0.145 0.000 1.031 4114 V CA -0.079 62.073 62.300 -0.247 0.000 1.038 4114 V CB -0.302 31.169 31.823 -0.585 0.000 0.981 4114 V HN 0.800 nan 8.190 nan 0.000 0.478 4115 R N 5.488 125.954 120.500 -0.056 0.000 2.419 4115 R HA 0.335 4.675 4.340 -0.001 0.000 0.305 4115 R C -0.005 176.331 176.300 0.059 0.000 1.242 4115 R CA -0.111 55.999 56.100 0.017 0.000 1.105 4115 R CB 0.115 30.449 30.300 0.057 0.000 1.116 4115 R HN 0.672 nan 8.270 nan 0.000 0.523 4116 L N 2.447 123.712 121.223 0.071 0.000 2.984 4116 L HA 0.175 4.515 4.340 -0.001 0.000 0.246 4116 L C 0.121 177.075 176.870 0.140 0.000 1.268 4116 L CA -0.326 54.616 54.840 0.171 0.000 1.054 4116 L CB -0.463 41.736 42.059 0.234 0.000 1.393 4116 L HN 0.536 nan 8.230 nan 0.000 0.532 4117 D N -1.310 119.150 120.400 0.100 0.000 2.525 4117 D HA 0.356 4.996 4.640 -0.001 0.000 0.249 4117 D C 0.684 177.034 176.300 0.084 0.000 1.072 4117 D CA -0.359 53.688 54.000 0.077 0.000 1.067 4117 D CB 1.984 42.815 40.800 0.052 0.000 1.282 4117 D HN -0.072 nan 8.370 nan 0.000 0.587 4118 G N -1.311 107.522 108.800 0.055 0.000 2.728 4118 G HA2 0.260 4.219 3.960 -0.001 0.000 0.203 4118 G HA3 0.260 4.219 3.960 -0.001 0.000 0.203 4118 G C 1.228 176.131 174.900 0.004 0.000 1.073 4118 G CA 0.571 45.704 45.100 0.055 0.000 0.778 4118 G HN 0.611 nan 8.290 nan 0.000 0.553 4119 A N 1.753 124.534 122.820 -0.066 0.000 1.969 4119 A HA 0.024 4.344 4.320 -0.001 0.000 0.218 4119 A C 2.659 180.326 177.584 0.139 0.000 1.169 4119 A CA 2.313 54.267 52.037 -0.137 0.000 0.635 4119 A CB -0.627 18.349 19.000 -0.042 0.000 0.810 4119 A HN 0.722 nan 8.150 nan 0.000 0.445 4120 S N -0.012 115.796 115.700 0.179 0.000 2.383 4120 S HA -0.125 4.345 4.470 -0.001 0.000 0.229 4120 S C 1.659 176.408 174.600 0.248 0.000 1.030 4120 S CA 1.401 59.751 58.200 0.250 0.000 1.002 4120 S CB -0.520 62.773 63.200 0.155 0.000 0.829 4120 S HN 0.262 nan 8.310 nan 0.000 0.467 4121 L N 1.870 123.213 121.223 0.200 0.000 2.353 4121 L HA -0.025 4.314 4.340 -0.001 0.000 0.220 4121 L C 2.109 179.056 176.870 0.128 0.000 1.133 4121 L CA 1.578 56.519 54.840 0.168 0.000 0.798 4121 L CB -1.825 40.336 42.059 0.170 0.000 0.922 4121 L HN 0.585 nan 8.230 nan 0.000 0.445 4122 H N -2.617 116.377 119.070 -0.126 0.000 2.547 4122 H HA 0.022 4.578 4.556 -0.001 0.000 0.266 4122 H C 1.283 176.212 175.328 -0.664 0.000 0.988 4122 H CA 0.375 56.190 56.048 -0.389 0.000 1.147 4122 H CB 0.400 29.860 29.762 -0.504 0.000 1.365 4122 H HN 0.293 nan 8.280 nan 0.000 0.589 4123 F N -0.461 119.505 119.950 0.026 0.000 2.699 4123 F HA 0.422 4.948 4.527 -0.001 0.000 0.295 4123 F C 0.824 176.527 175.800 -0.163 0.000 1.052 4123 F CA -0.093 57.864 58.000 -0.072 0.000 1.239 4123 F CB 1.020 39.967 39.000 -0.089 0.000 1.018 4123 F HN -0.045 nan 8.300 nan 0.000 0.627 4124 A N 0.569 123.405 122.820 0.026 0.000 2.574 4124 A HA 0.662 4.982 4.320 -0.001 0.000 0.297 4124 A C -2.773 174.824 177.584 0.022 0.000 1.062 4124 A CA -1.499 50.474 52.037 -0.106 0.000 0.686 4124 A CB 0.800 19.543 19.000 -0.428 0.000 1.285 4124 A HN -0.174 nan 8.150 nan 0.000 0.403 4125 P HA 0.133 nan 4.420 nan 0.000 0.273 4125 P C 0.790 178.168 177.300 0.130 0.000 1.250 4125 P CA -0.267 62.878 63.100 0.075 0.000 0.793 4125 P CB 0.461 32.200 31.700 0.065 0.000 1.011 4126 M N 0.930 120.594 119.600 0.107 0.000 2.279 4126 M HA -0.156 4.324 4.480 -0.001 0.000 0.264 4126 M C 1.676 178.049 176.300 0.123 0.000 1.062 4126 M CA 1.661 57.029 55.300 0.113 0.000 1.099 4126 M CB -1.150 31.502 32.600 0.086 0.000 1.394 4126 M HN 0.321 nan 8.290 nan 0.000 0.426 4127 E N -0.948 119.324 120.200 0.120 0.000 2.268 4127 E HA -0.160 4.190 4.350 -0.001 0.000 0.195 4127 E C 0.491 177.162 176.600 0.119 0.000 0.995 4127 E CA 0.238 56.698 56.400 0.100 0.000 0.836 4127 E CB -1.047 28.701 29.700 0.080 0.000 0.763 4127 E HN 0.491 nan 8.360 nan 0.000 0.491 4128 F N 4.462 124.431 119.950 0.032 0.000 2.529 4128 F HA 0.132 4.659 4.527 -0.001 0.000 0.365 4128 F C -1.924 173.892 175.800 0.027 0.000 1.102 4128 F CA -2.196 55.823 58.000 0.031 0.000 1.271 4128 F CB 0.584 39.608 39.000 0.041 0.000 1.120 4128 F HN -0.155 nan 8.300 nan 0.000 0.579 4129 P HA 0.164 nan 4.420 nan 0.000 0.280 4129 P C -1.252 176.025 177.300 -0.039 0.000 1.244 4129 P CA -0.447 62.533 63.100 -0.200 0.000 0.784 4129 P CB 1.279 32.804 31.700 -0.291 0.000 0.913 4130 A N 3.860 126.709 122.820 0.048 0.000 3.048 4130 A HA 0.250 4.569 4.320 -0.001 0.000 0.264 4130 A C 0.278 177.879 177.584 0.028 0.000 1.796 4130 A CA -0.287 51.797 52.037 0.079 0.000 1.445 4130 A CB -1.016 18.016 19.000 0.054 0.000 1.074 4130 A HN 0.464 nan 8.150 nan 0.000 0.621 4131 V N 1.710 121.635 119.914 0.018 0.000 2.472 4131 V HA 0.683 4.802 4.120 -0.001 0.000 0.290 4131 V C 0.670 176.785 176.094 0.034 0.000 1.037 4131 V CA -0.219 62.083 62.300 0.002 0.000 0.908 4131 V CB 1.310 33.107 31.823 -0.042 0.000 0.985 4131 V HN 0.891 nan 8.190 nan 0.000 0.454 4132 A N 4.352 127.192 122.820 0.034 0.000 2.366 4132 A HA 0.365 4.685 4.320 -0.001 0.000 0.249 4132 A C 0.082 177.708 177.584 0.069 0.000 1.084 4132 A CA -0.146 51.917 52.037 0.043 0.000 0.794 4132 A CB 0.120 19.137 19.000 0.028 0.000 1.034 4132 A HN 1.028 nan 8.150 nan 0.000 0.491 4133 D N -0.215 120.228 120.400 0.072 0.000 2.389 4133 D HA 0.141 4.781 4.640 -0.001 0.000 0.247 4133 D C 0.639 177.005 176.300 0.110 0.000 1.128 4133 D CA -0.063 53.996 54.000 0.098 0.000 0.884 4133 D CB 0.173 41.024 40.800 0.085 0.000 1.194 4133 D HN 0.373 nan 8.370 nan 0.000 0.441 4134 F N 3.979 123.937 119.950 0.012 0.000 2.134 4134 F HA -0.092 4.435 4.527 -0.001 0.000 0.299 4134 F C 2.037 177.841 175.800 0.007 0.000 1.097 4134 F CA 1.734 59.738 58.000 0.007 0.000 1.264 4134 F CB -0.292 38.710 39.000 0.004 0.000 1.001 4134 F HN 0.496 nan 8.300 nan 0.000 0.479 4135 A N -0.826 122.005 122.820 0.018 0.000 1.930 4135 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 4135 A C 2.321 179.837 177.584 -0.113 0.000 1.175 4135 A CA 1.634 53.627 52.037 -0.073 0.000 0.627 4135 A CB -1.622 17.400 19.000 0.037 0.000 0.815 4135 A HN 0.556 nan 8.150 nan 0.000 0.443 4136 C N -1.086 118.179 119.300 -0.060 0.000 2.453 4136 C HA -0.060 4.399 4.460 -0.001 0.000 0.277 4136 C C 3.039 177.977 174.990 -0.087 0.000 1.262 4136 C CA 1.508 60.497 59.018 -0.048 0.000 1.718 4136 C CB -1.408 26.332 27.740 0.001 0.000 2.031 4136 C HN 0.649 nan 8.230 nan 0.000 0.480 4137 T N 0.630 115.112 114.554 -0.119 0.000 2.746 4137 T HA -0.164 4.185 4.350 -0.001 0.000 0.267 4137 T C 1.773 176.353 174.700 -0.201 0.000 1.039 4137 T CA 2.144 64.161 62.100 -0.138 0.000 1.142 4137 T CB -0.575 68.215 68.868 -0.130 0.000 0.866 4137 T HN 0.587 nan 8.240 nan 0.000 0.444 4138 T N 2.205 116.557 114.554 -0.337 0.000 2.622 4138 T HA -0.086 4.263 4.350 -0.001 0.000 0.266 4138 T C 2.448 177.041 174.700 -0.178 0.000 1.047 4138 T CA 1.359 63.262 62.100 -0.329 0.000 1.159 4138 T CB -0.731 67.852 68.868 -0.475 0.000 0.863 4138 T HN 0.448 nan 8.240 nan 0.000 0.422 4139 A N 1.037 123.772 122.820 -0.142 0.000 1.948 4139 A HA -0.058 4.261 4.320 -0.001 0.000 0.220 4139 A C 2.340 179.878 177.584 -0.077 0.000 1.177 4139 A CA 1.397 53.380 52.037 -0.090 0.000 0.636 4139 A CB -0.936 18.023 19.000 -0.069 0.000 0.815 4139 A HN 0.489 nan 8.150 nan 0.000 0.449 4140 L N -0.850 120.326 121.223 -0.078 0.000 2.056 4140 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 4140 L C 2.538 179.371 176.870 -0.062 0.000 1.078 4140 L CA 1.087 55.890 54.840 -0.061 0.000 0.749 4140 L CB -0.482 41.547 42.059 -0.050 0.000 0.901 4140 L HN 0.256 nan 8.230 nan 0.000 0.433 4141 V N -0.616 119.254 119.914 -0.073 0.000 2.358 4141 V HA -0.206 3.913 4.120 -0.001 0.000 0.246 4141 V C 2.513 178.571 176.094 -0.061 0.000 1.047 4141 V CA 1.476 63.738 62.300 -0.065 0.000 1.035 4141 V CB -0.422 31.358 31.823 -0.073 0.000 0.658 4141 V HN 0.404 nan 8.190 nan 0.000 0.452 4142 E N 0.444 120.603 120.200 -0.069 0.000 2.072 4142 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 4142 E C 2.362 178.930 176.600 -0.053 0.000 0.985 4142 E CA 1.451 57.817 56.400 -0.058 0.000 0.801 4142 E CB -0.515 29.149 29.700 -0.059 0.000 0.750 4142 E HN 0.560 nan 8.360 nan 0.000 0.452 4143 A N 1.417 124.202 122.820 -0.058 0.000 1.972 4143 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 4143 A C 2.396 179.939 177.584 -0.068 0.000 1.169 4143 A CA 1.850 53.851 52.037 -0.060 0.000 0.635 4143 A CB -0.458 18.506 19.000 -0.060 0.000 0.810 4143 A HN 0.256 nan 8.150 nan 0.000 0.446 4144 A N -0.055 122.727 122.820 -0.064 0.000 1.933 4144 A HA -0.146 4.173 4.320 -0.001 0.000 0.218 4144 A C 2.102 179.653 177.584 -0.054 0.000 1.175 4144 A CA 1.735 53.733 52.037 -0.064 0.000 0.628 4144 A CB -0.368 18.604 19.000 -0.047 0.000 0.814 4144 A HN 0.560 nan 8.150 nan 0.000 0.444 4145 K N -0.307 120.066 120.400 -0.046 0.000 2.025 4145 K HA -0.067 4.252 4.320 -0.001 0.000 0.207 4145 K C 2.416 178.995 176.600 -0.035 0.000 1.049 4145 K CA 1.400 57.665 56.287 -0.036 0.000 0.933 4145 K CB -0.290 32.191 32.500 -0.033 0.000 0.714 4145 K HN 0.376 nan 8.250 nan 0.000 0.438 4146 S N 1.151 116.826 115.700 -0.042 0.000 2.359 4146 S HA -0.133 4.336 4.470 -0.001 0.000 0.222 4146 S C 1.916 176.488 174.600 -0.046 0.000 1.038 4146 S CA 1.226 59.402 58.200 -0.041 0.000 1.051 4146 S CB -0.179 62.995 63.200 -0.044 0.000 0.944 4146 S HN 0.168 nan 8.310 nan 0.000 0.433 4147 I N 0.735 121.263 120.570 -0.070 0.000 2.493 4147 I HA 0.063 4.233 4.170 -0.001 0.000 0.254 4147 I C 1.396 177.474 176.117 -0.064 0.000 1.160 4147 I CA 0.976 62.219 61.300 -0.095 0.000 1.445 4147 I CB -2.093 35.798 38.000 -0.181 0.000 1.086 4147 I HN 0.443 nan 8.210 nan 0.000 0.433 4148 G N 1.485 110.261 108.800 -0.040 0.000 3.402 4148 G HA2 0.215 4.174 3.960 -0.001 0.000 0.686 4148 G HA3 0.215 4.174 3.960 -0.001 0.000 0.686 4148 G C -0.402 174.548 174.900 0.084 0.000 0.983 4148 G CA -0.236 44.872 45.100 0.015 0.000 0.821 4148 G HN 0.881 nan 8.290 nan 0.000 0.500 4149 A N 1.743 124.616 122.820 0.088 0.000 2.565 4149 A HA 0.979 5.298 4.320 -0.001 0.000 0.298 4149 A C 0.112 177.730 177.584 0.057 0.000 1.062 4149 A CA 0.448 52.597 52.037 0.187 0.000 0.723 4149 A CB 0.935 20.064 19.000 0.214 0.000 1.282 4149 A HN 2.492 nan 8.150 nan 0.000 0.400 4150 T N 0.651 115.224 114.554 0.031 0.000 2.751 4150 T HA 0.543 4.893 4.350 -0.001 0.000 0.290 4150 T C 0.040 174.661 174.700 -0.133 0.000 0.919 4150 T CA 0.350 62.413 62.100 -0.061 0.000 1.136 4150 T CB -0.283 68.566 68.868 -0.033 0.000 0.875 4150 T HN 0.701 nan 8.240 nan 0.000 0.532 4151 T N 4.976 119.383 114.554 -0.245 0.000 2.824 4151 T HA 0.434 4.783 4.350 -0.001 0.000 0.282 4151 T C -0.647 173.806 174.700 -0.411 0.000 0.993 4151 T CA -0.780 61.191 62.100 -0.215 0.000 0.967 4151 T CB 0.862 69.676 68.868 -0.090 0.000 0.960 4151 T HN 0.717 nan 8.240 nan 0.000 0.441 4152 H N 0.846 119.937 119.070 0.035 0.000 2.572 4152 H HA 0.643 5.198 4.556 -0.001 0.000 0.359 4152 H C -0.998 174.344 175.328 0.023 0.000 1.134 4152 H CA -0.692 55.381 56.048 0.042 0.000 1.187 4152 H CB 2.022 31.820 29.762 0.061 0.000 1.597 4152 H HN 0.282 nan 8.280 nan 0.000 0.524 4153 V N 1.534 121.528 119.914 0.133 0.000 2.531 4153 V HA 0.704 4.824 4.120 -0.001 0.000 0.301 4153 V C 0.426 176.557 176.094 0.063 0.000 1.034 4153 V CA -0.292 62.049 62.300 0.068 0.000 0.865 4153 V CB 1.391 33.234 31.823 0.033 0.000 0.995 4153 V HN 1.123 nan 8.190 nan 0.000 0.424 4154 G N 2.987 111.810 108.800 0.039 0.000 2.399 4154 G HA2 0.394 4.353 3.960 -0.001 0.000 0.256 4154 G HA3 0.394 4.353 3.960 -0.001 0.000 0.256 4154 G C -1.412 173.486 174.900 -0.004 0.000 1.236 4154 G CA -0.385 44.729 45.100 0.023 0.000 0.914 4154 G HN 0.539 nan 8.290 nan 0.000 0.482 4155 V N 1.474 121.376 119.914 -0.021 0.000 2.498 4155 V HA 0.588 4.707 4.120 -0.001 0.000 0.279 4155 V C 0.861 176.899 176.094 -0.093 0.000 1.048 4155 V CA 0.449 62.717 62.300 -0.054 0.000 0.967 4155 V CB 0.860 32.648 31.823 -0.059 0.000 0.988 4155 V HN 1.167 nan 8.190 nan 0.000 0.473 4156 T N 2.255 116.744 114.554 -0.109 0.000 2.885 4156 T HA 0.771 5.120 4.350 -0.001 0.000 0.285 4156 T C -0.299 174.274 174.700 -0.211 0.000 1.019 4156 T CA -0.484 61.529 62.100 -0.145 0.000 1.010 4156 T CB 1.785 70.601 68.868 -0.086 0.000 1.022 4156 T HN 0.981 nan 8.240 nan 0.000 0.466 4157 A N 2.445 125.089 122.820 -0.294 0.000 2.279 4157 A HA 0.596 4.915 4.320 -0.001 0.000 0.306 4157 A C 0.467 178.007 177.584 -0.073 0.000 1.300 4157 A CA -0.644 51.191 52.037 -0.336 0.000 0.925 4157 A CB 0.109 18.727 19.000 -0.636 0.000 1.152 4157 A HN 0.891 nan 8.150 nan 0.000 0.544 4158 S N 2.501 118.161 115.700 -0.067 0.000 2.423 4158 S HA 0.467 4.937 4.470 -0.001 0.000 0.317 4158 S C 0.086 174.694 174.600 0.013 0.000 1.065 4158 S CA -0.301 57.894 58.200 -0.007 0.000 1.111 4158 S CB 0.203 63.394 63.200 -0.015 0.000 0.968 4158 S HN 0.887 nan 8.310 nan 0.000 0.474 4159 S N 3.303 119.007 115.700 0.006 0.000 2.525 4159 S HA 0.332 4.802 4.470 -0.001 0.000 0.290 4159 S C 0.517 175.097 174.600 -0.033 0.000 1.152 4159 S CA -0.639 57.538 58.200 -0.037 0.000 1.072 4159 S CB 1.095 64.191 63.200 -0.173 0.000 1.027 4159 S HN 0.741 nan 8.310 nan 0.000 0.500 4160 D N 1.938 122.330 120.400 -0.013 0.000 2.371 4160 D HA 0.099 4.738 4.640 -0.001 0.000 0.221 4160 D C 0.605 176.896 176.300 -0.014 0.000 0.986 4160 D CA 0.763 54.764 54.000 0.002 0.000 0.899 4160 D CB 0.175 40.996 40.800 0.035 0.000 0.902 4160 D HN 0.705 nan 8.370 nan 0.000 0.530 4161 T N -3.888 110.623 114.554 -0.072 0.000 2.900 4161 T HA 0.262 4.611 4.350 -0.001 0.000 0.295 4161 T C 0.539 175.175 174.700 -0.106 0.000 1.044 4161 T CA -0.874 61.198 62.100 -0.048 0.000 0.995 4161 T CB 1.153 69.989 68.868 -0.053 0.000 1.072 4161 T HN -0.126 nan 8.240 nan 0.000 0.473 4162 F N 0.610 120.438 119.950 -0.204 0.000 2.325 4162 F HA 0.128 4.655 4.527 -0.001 0.000 0.299 4162 F C 0.893 176.356 175.800 -0.561 0.000 1.090 4162 F CA 0.996 58.751 58.000 -0.409 0.000 1.392 4162 F CB -0.070 38.624 39.000 -0.510 0.000 1.053 4162 F HN 0.700 nan 8.300 nan 0.000 0.521 4163 Y N 0.121 120.352 120.300 -0.113 0.000 2.382 4163 Y HA 0.173 4.722 4.550 -0.001 0.000 0.263 4163 Y C -0.562 175.147 175.900 -0.319 0.000 1.103 4163 Y CA 0.235 58.227 58.100 -0.181 0.000 1.223 4163 Y CB -1.824 36.625 38.460 -0.020 0.000 1.124 4163 Y HN -0.236 nan 8.280 nan 0.000 0.501 4164 P HA -0.053 nan 4.420 nan 0.000 0.219 4164 P C 1.445 178.424 177.300 -0.535 0.000 1.150 4164 P CA 2.054 65.013 63.100 -0.236 0.000 0.814 4164 P CB -0.118 31.523 31.700 -0.098 0.000 0.787 4165 G N 0.050 108.417 108.800 -0.722 0.000 2.484 4165 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 4165 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 4165 G C 1.358 175.716 174.900 -0.904 0.000 1.130 4165 G CA 0.241 44.587 45.100 -1.257 0.000 0.784 4165 G HN 0.357 nan 8.290 nan 0.000 0.543 4166 Q N -0.468 118.819 119.800 -0.854 0.000 2.188 4166 Q HA 0.201 4.540 4.340 -0.001 0.000 0.212 4166 Q C 0.005 175.629 176.000 -0.627 0.000 0.846 4166 Q CA -0.271 54.770 55.803 -1.272 0.000 0.989 4166 Q CB 0.468 28.380 28.738 -1.378 0.000 1.114 4166 Q HN 0.581 nan 8.270 nan 0.000 0.488 4167 E N 1.724 121.682 120.200 -0.404 0.000 2.228 4167 E HA -0.240 4.109 4.350 -0.001 0.000 0.213 4167 E C -0.894 175.499 176.600 -0.346 0.000 1.282 4167 E CA 0.123 56.346 56.400 -0.296 0.000 0.707 4167 E CB -0.329 29.347 29.700 -0.039 0.000 1.150 4167 E HN 0.326 nan 8.360 nan 0.000 0.362 4168 R N 0.152 120.442 120.500 -0.349 0.000 2.308 4168 R HA 0.186 4.526 4.340 -0.001 0.000 0.305 4168 R C 0.263 176.423 176.300 -0.233 0.000 1.053 4168 R CA -0.114 55.878 56.100 -0.181 0.000 0.957 4168 R CB 0.487 30.744 30.300 -0.071 0.000 1.022 4168 R HN 0.237 nan 8.270 nan 0.000 0.461 4169 Y N -0.337 119.998 120.300 0.059 0.000 2.444 4169 Y HA 0.077 4.627 4.550 -0.001 0.000 0.249 4169 Y C 0.338 176.272 175.900 0.057 0.000 1.134 4169 Y CA -0.239 57.891 58.100 0.050 0.000 1.261 4169 Y CB 0.666 39.144 38.460 0.030 0.000 1.143 4169 Y HN 0.470 nan 8.280 nan 0.000 0.523 4170 D N 1.780 122.303 120.400 0.205 0.000 2.848 4170 D HA 0.018 4.657 4.640 -0.001 0.000 0.232 4170 D C 0.545 176.916 176.300 0.119 0.000 1.107 4170 D CA 0.447 54.545 54.000 0.162 0.000 1.020 4170 D CB -0.341 40.567 40.800 0.180 0.000 1.148 4170 D HN 0.292 nan 8.370 nan 0.000 0.453 4171 T N -3.813 110.781 114.554 0.067 0.000 2.883 4171 T HA 0.210 4.560 4.350 -0.001 0.000 0.284 4171 T C 1.070 175.785 174.700 0.024 0.000 1.041 4171 T CA -0.874 61.211 62.100 -0.025 0.000 1.007 4171 T CB 1.032 69.870 68.868 -0.049 0.000 1.220 4171 T HN 0.121 nan 8.240 nan 0.000 0.552 4172 Y N 1.053 121.287 120.300 -0.111 0.000 2.200 4172 Y HA -0.097 4.452 4.550 -0.001 0.000 0.290 4172 Y C 2.711 178.593 175.900 -0.031 0.000 1.137 4172 Y CA 2.233 60.292 58.100 -0.068 0.000 1.163 4172 Y CB -0.142 38.268 38.460 -0.084 0.000 0.988 4172 Y HN 0.744 nan 8.280 nan 0.000 0.518 4173 S N -1.288 114.338 115.700 -0.123 0.000 2.439 4173 S HA 0.178 4.647 4.470 -0.001 0.000 0.224 4173 S C 1.876 176.426 174.600 -0.082 0.000 1.029 4173 S CA 0.552 58.646 58.200 -0.177 0.000 0.946 4173 S CB -0.270 62.906 63.200 -0.041 0.000 0.797 4173 S HN 0.870 nan 8.310 nan 0.000 0.504 4174 G N 2.084 110.884 108.800 0.001 0.000 2.189 4174 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.267 4174 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.267 4174 G C 0.079 175.100 174.900 0.202 0.000 0.975 4174 G CA 0.487 45.645 45.100 0.097 0.000 0.644 4174 G HN 1.013 nan 8.290 nan 0.000 0.537 4175 R N -1.272 119.304 120.500 0.126 0.000 2.832 4175 R HA 0.847 5.186 4.340 -0.001 0.000 0.271 4175 R C -1.022 175.323 176.300 0.075 0.000 0.996 4175 R CA -0.981 55.213 56.100 0.157 0.000 0.977 4175 R CB 2.177 32.530 30.300 0.088 0.000 1.168 4175 R HN 0.260 nan 8.270 nan 0.000 0.482 4176 V N 2.100 122.073 119.914 0.098 0.000 2.656 4176 V HA 0.286 4.405 4.120 -0.001 0.000 0.307 4176 V C -0.183 175.970 176.094 0.099 0.000 1.051 4176 V CA -1.069 61.245 62.300 0.022 0.000 0.893 4176 V CB 1.944 33.691 31.823 -0.127 0.000 0.999 4176 V HN 0.684 nan 8.190 nan 0.000 0.426 4177 V N 5.450 125.438 119.914 0.123 0.000 2.999 4177 V HA 0.089 4.209 4.120 -0.001 0.000 0.307 4177 V C 1.824 177.973 176.094 0.093 0.000 1.084 4177 V CA 0.665 63.035 62.300 0.116 0.000 1.155 4177 V CB 0.923 32.830 31.823 0.140 0.000 0.975 4177 V HN 0.954 nan 8.190 nan 0.000 0.490 4178 R N 3.490 124.015 120.500 0.042 0.000 2.133 4178 R HA -0.216 4.123 4.340 -0.001 0.000 0.245 4178 R C 2.292 178.562 176.300 -0.049 0.000 1.137 4178 R CA 2.474 58.577 56.100 0.005 0.000 0.947 4178 R CB -0.350 29.943 30.300 -0.011 0.000 0.865 4178 R HN 0.795 nan 8.270 nan 0.000 0.437 4179 R N -0.458 119.963 120.500 -0.132 0.000 2.139 4179 R HA -0.169 4.171 4.340 -0.001 0.000 0.243 4179 R C 1.386 177.412 176.300 -0.457 0.000 1.145 4179 R CA 1.728 57.619 56.100 -0.348 0.000 0.976 4179 R CB -0.148 29.831 30.300 -0.534 0.000 0.866 4179 R HN 0.327 nan 8.270 nan 0.000 0.449 4180 F N -0.210 119.752 119.950 0.020 0.000 2.682 4180 F HA 0.255 4.782 4.527 -0.001 0.000 0.308 4180 F C 0.463 176.262 175.800 -0.002 0.000 1.093 4180 F CA -0.444 57.566 58.000 0.015 0.000 1.244 4180 F CB 0.516 39.529 39.000 0.021 0.000 1.052 4180 F HN -0.355 nan 8.300 nan 0.000 0.573 4181 K N 0.986 121.466 120.400 0.133 0.000 2.419 4181 K HA 0.221 4.541 4.320 -0.001 0.000 0.282 4181 K C 1.137 177.778 176.600 0.068 0.000 1.056 4181 K CA 0.735 57.096 56.287 0.124 0.000 1.035 4181 K CB 0.234 32.788 32.500 0.090 0.000 0.921 4181 K HN 0.361 nan 8.250 nan 0.000 0.472 4182 G N 2.301 111.160 108.800 0.098 0.000 2.203 4182 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.263 4182 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.263 4182 G C 0.817 175.680 174.900 -0.063 0.000 1.012 4182 G CA 0.849 45.967 45.100 0.030 0.000 0.749 4182 G HN 0.699 nan 8.290 nan 0.000 0.512 4183 S N -1.234 114.435 115.700 -0.053 0.000 2.414 4183 S HA 0.106 4.576 4.470 -0.001 0.000 0.227 4183 S C 2.218 176.572 174.600 -0.409 0.000 1.022 4183 S CA 1.341 59.367 58.200 -0.289 0.000 0.958 4183 S CB -0.184 62.998 63.200 -0.030 0.000 0.797 4183 S HN 0.609 nan 8.310 nan 0.000 0.493 4184 M N 2.498 122.105 119.600 0.013 0.000 2.067 4184 M HA -0.151 4.328 4.480 -0.001 0.000 0.260 4184 M C 2.380 178.705 176.300 0.041 0.000 1.069 4184 M CA 2.215 57.621 55.300 0.176 0.000 1.117 4184 M CB -0.353 32.423 32.600 0.294 0.000 1.334 4184 M HN 0.593 nan 8.290 nan 0.000 0.407 4185 E N -0.736 119.464 120.200 0.000 0.000 2.418 4185 E HA -0.194 4.156 4.350 -0.001 0.000 0.197 4185 E C 1.362 177.928 176.600 -0.056 0.000 1.026 4185 E CA 1.055 57.450 56.400 -0.009 0.000 0.862 4185 E CB -0.369 29.332 29.700 0.002 0.000 0.799 4185 E HN 0.674 nan 8.360 nan 0.000 0.518 4186 E N 0.534 120.632 120.200 -0.170 0.000 2.112 4186 E HA -0.092 4.258 4.350 -0.001 0.000 0.190 4186 E C 1.572 178.101 176.600 -0.118 0.000 0.979 4186 E CA 1.109 57.369 56.400 -0.234 0.000 0.814 4186 E CB -0.123 29.309 29.700 -0.446 0.000 0.762 4186 E HN 0.455 nan 8.360 nan 0.000 0.460 4187 W N 1.393 122.693 121.300 0.000 0.000 2.381 4187 W HA -0.140 4.520 4.660 -0.001 0.000 0.301 4187 W C 2.558 179.038 176.519 -0.066 0.000 1.205 4187 W CA 0.220 57.537 57.345 -0.046 0.000 1.285 4187 W CB -0.092 29.298 29.460 -0.116 0.000 1.133 4187 W HN 0.139 nan 8.180 nan 0.000 0.521 4188 Q N 1.015 120.904 119.800 0.149 0.000 2.061 4188 Q HA -0.250 4.090 4.340 -0.001 0.000 0.204 4188 Q C 2.360 178.396 176.000 0.060 0.000 0.984 4188 Q CA 2.224 58.065 55.803 0.064 0.000 0.846 4188 Q CB -0.445 28.313 28.738 0.034 0.000 0.902 4188 Q HN 0.250 nan 8.270 nan 0.000 0.421 4189 A N 0.308 123.158 122.820 0.050 0.000 2.019 4189 A HA -0.120 4.200 4.320 -0.001 0.000 0.219 4189 A C 1.840 179.459 177.584 0.058 0.000 1.164 4189 A CA 1.322 53.382 52.037 0.040 0.000 0.644 4189 A CB -0.365 18.644 19.000 0.015 0.000 0.805 4189 A HN 0.481 nan 8.150 nan 0.000 0.449 4190 M N -1.244 118.414 119.600 0.096 0.000 2.561 4190 M HA 0.170 4.649 4.480 -0.001 0.000 0.238 4190 M C 1.312 177.665 176.300 0.087 0.000 1.131 4190 M CA 0.745 56.111 55.300 0.111 0.000 1.046 4190 M CB 0.228 32.945 32.600 0.194 0.000 1.532 4190 M HN 0.604 nan 8.290 nan 0.000 0.497 4191 G N 0.553 109.397 108.800 0.073 0.000 2.159 4191 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.256 4191 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.256 4191 G C 0.084 175.002 174.900 0.030 0.000 0.977 4191 G CA -0.166 44.967 45.100 0.055 0.000 0.652 4191 G HN 0.316 nan 8.290 nan 0.000 0.531 4192 V N 2.184 122.114 119.914 0.026 0.000 2.585 4192 V HA 0.311 4.430 4.120 -0.001 0.000 0.296 4192 V C 1.806 177.847 176.094 -0.089 0.000 1.035 4192 V CA 1.163 63.434 62.300 -0.048 0.000 1.084 4192 V CB 1.184 32.955 31.823 -0.087 0.000 0.953 4192 V HN 0.526 nan 8.190 nan 0.000 0.483 4193 M N 2.867 122.397 119.600 -0.116 0.000 2.534 4193 M HA 0.308 4.788 4.480 -0.001 0.000 0.263 4193 M C 0.420 176.617 176.300 -0.172 0.000 1.152 4193 M CA 0.486 55.702 55.300 -0.140 0.000 1.145 4193 M CB 0.264 32.800 32.600 -0.106 0.000 1.333 4193 M HN 0.742 nan 8.290 nan 0.000 0.477 4194 N N -0.811 117.774 118.700 -0.191 0.000 2.927 4194 N HA 0.238 4.978 4.740 -0.001 0.000 0.248 4194 N C -2.219 173.154 175.510 -0.227 0.000 1.443 4194 N CA -0.611 52.335 53.050 -0.173 0.000 0.870 4194 N CB 1.040 39.478 38.487 -0.082 0.000 1.444 4194 N HN 0.050 nan 8.380 nan 0.000 0.519 4195 Y N -0.065 120.181 120.300 -0.090 0.000 2.335 4195 Y HA 0.426 4.975 4.550 -0.001 0.000 0.338 4195 Y C 0.261 176.100 175.900 -0.102 0.000 0.977 4195 Y CA -0.323 57.707 58.100 -0.115 0.000 1.114 4195 Y CB 1.358 39.730 38.460 -0.146 0.000 1.182 4195 Y HN 0.781 nan 8.280 nan 0.000 0.463 4196 E N 0.485 120.743 120.200 0.096 0.000 2.437 4196 E HA 0.573 4.922 4.350 -0.001 0.000 0.253 4196 E C -0.844 175.771 176.600 0.026 0.000 0.905 4196 E CA -0.699 55.727 56.400 0.044 0.000 0.871 4196 E CB 1.281 30.998 29.700 0.029 0.000 1.649 4196 E HN 0.436 nan 8.360 nan 0.000 0.422 4197 M N -0.682 118.931 119.600 0.022 0.000 2.289 4197 M HA 0.311 4.790 4.480 -0.001 0.000 0.335 4197 M C -0.012 176.296 176.300 0.014 0.000 0.961 4197 M CA 0.239 55.548 55.300 0.015 0.000 1.018 4197 M CB 0.708 33.324 32.600 0.027 0.000 1.678 4197 M HN 0.517 nan 8.290 nan 0.000 0.589 4198 E N -0.597 119.611 120.200 0.012 0.000 2.500 4198 E HA 0.064 4.413 4.350 -0.001 0.000 0.217 4198 E C 1.831 178.430 176.600 -0.001 0.000 0.848 4198 E CA 0.601 57.006 56.400 0.008 0.000 1.217 4198 E CB 0.401 30.109 29.700 0.013 0.000 1.217 4198 E HN 0.302 nan 8.360 nan 0.000 0.573 4199 S N 0.889 116.588 115.700 -0.001 0.000 2.382 4199 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 4199 S C 2.230 176.824 174.600 -0.009 0.000 1.027 4199 S CA 1.044 59.240 58.200 -0.007 0.000 0.991 4199 S CB -0.292 62.903 63.200 -0.008 0.000 0.823 4199 S HN 0.220 nan 8.310 nan 0.000 0.469 4200 A N 1.717 124.535 122.820 -0.003 0.000 1.908 4200 A HA -0.053 4.267 4.320 -0.001 0.000 0.218 4200 A C 2.455 180.049 177.584 0.018 0.000 1.181 4200 A CA 2.247 54.291 52.037 0.011 0.000 0.627 4200 A CB -1.686 17.325 19.000 0.018 0.000 0.818 4200 A HN 0.608 nan 8.150 nan 0.000 0.445 4201 T N -0.105 114.453 114.554 0.007 0.000 2.732 4201 T HA -0.087 4.262 4.350 -0.001 0.000 0.261 4201 T C 1.875 176.513 174.700 -0.105 0.000 1.040 4201 T CA 1.354 63.450 62.100 -0.008 0.000 1.145 4201 T CB -0.444 68.431 68.868 0.012 0.000 0.866 4201 T HN 0.321 nan 8.240 nan 0.000 0.427 4202 L N 0.982 122.145 121.223 -0.101 0.000 1.971 4202 L HA -0.095 4.245 4.340 -0.001 0.000 0.215 4202 L C 2.092 178.873 176.870 -0.149 0.000 1.072 4202 L CA 1.733 56.479 54.840 -0.156 0.000 0.758 4202 L CB -0.807 41.197 42.059 -0.091 0.000 0.889 4202 L HN 0.105 nan 8.230 nan 0.000 0.433 4203 L N -0.716 120.468 121.223 -0.065 0.000 2.017 4203 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 4203 L C 2.529 179.404 176.870 0.008 0.000 1.073 4203 L CA 2.286 57.116 54.840 -0.017 0.000 0.745 4203 L CB -1.717 40.350 42.059 0.014 0.000 0.894 4203 L HN 0.343 nan 8.230 nan 0.000 0.432 4204 T N 0.096 114.661 114.554 0.018 0.000 2.708 4204 T HA -0.251 4.098 4.350 -0.001 0.000 0.266 4204 T C 1.823 176.459 174.700 -0.107 0.000 1.037 4204 T CA 1.930 64.076 62.100 0.077 0.000 1.146 4204 T CB -0.310 68.628 68.868 0.116 0.000 0.865 4204 T HN 0.487 nan 8.240 nan 0.000 0.435 4205 M N 0.198 119.585 119.600 -0.354 0.000 2.229 4205 M HA -0.008 4.472 4.480 -0.001 0.000 0.264 4205 M C 2.216 178.238 176.300 -0.465 0.000 1.063 4205 M CA 1.485 56.309 55.300 -0.794 0.000 1.114 4205 M CB -0.989 30.652 32.600 -1.599 0.000 1.387 4205 M HN 0.183 nan 8.290 nan 0.000 0.420 4206 C N 1.305 120.431 119.300 -0.291 0.000 2.518 4206 C HA 0.196 4.655 4.460 -0.001 0.000 0.279 4206 C C 3.267 178.239 174.990 -0.030 0.000 1.279 4206 C CA 0.974 59.898 59.018 -0.157 0.000 1.703 4206 C CB -1.091 26.583 27.740 -0.110 0.000 2.072 4206 C HN 0.760 nan 8.230 nan 0.000 0.487 4207 A N 1.013 123.858 122.820 0.041 0.000 2.019 4207 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 4207 A C 2.124 179.833 177.584 0.208 0.000 1.164 4207 A CA 2.121 54.254 52.037 0.160 0.000 0.644 4207 A CB -0.563 18.585 19.000 0.247 0.000 0.805 4207 A HN 0.720 nan 8.150 nan 0.000 0.449 4208 S N -2.033 113.689 115.700 0.036 0.000 2.556 4208 S HA 0.177 4.646 4.470 -0.001 0.000 0.216 4208 S C 0.940 175.496 174.600 -0.074 0.000 0.970 4208 S CA 0.175 58.287 58.200 -0.147 0.000 0.912 4208 S CB 0.111 62.945 63.200 -0.611 0.000 0.790 4208 S HN 0.619 nan 8.310 nan 0.000 0.504 4209 Q N 0.475 120.253 119.800 -0.037 0.000 2.112 4209 Q HA 0.343 4.682 4.340 -0.001 0.000 0.222 4209 Q C 0.550 176.561 176.000 0.018 0.000 0.798 4209 Q CA -0.002 55.793 55.803 -0.014 0.000 1.060 4209 Q CB 1.006 29.720 28.738 -0.041 0.000 1.184 4209 Q HN 0.640 nan 8.270 nan 0.000 0.475 4210 G N 1.621 110.445 108.800 0.039 0.000 2.249 4210 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.273 4210 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.273 4210 G C -0.181 174.760 174.900 0.067 0.000 1.036 4210 G CA 0.353 45.486 45.100 0.055 0.000 0.824 4210 G HN 0.263 nan 8.290 nan 0.000 0.504 4211 L N -0.838 120.428 121.223 0.072 0.000 2.334 4211 L HA 0.654 4.994 4.340 -0.001 0.000 0.273 4211 L C 0.904 177.852 176.870 0.131 0.000 1.013 4211 L CA -1.207 53.709 54.840 0.128 0.000 0.816 4211 L CB 1.486 43.646 42.059 0.168 0.000 1.278 4211 L HN 0.073 nan 8.230 nan 0.000 0.431 4212 R N 1.721 122.317 120.500 0.160 0.000 2.297 4212 R HA 0.776 5.116 4.340 -0.001 0.000 0.308 4212 R C -0.708 175.703 176.300 0.185 0.000 1.029 4212 R CA -0.499 55.681 56.100 0.133 0.000 0.929 4212 R CB 1.510 31.863 30.300 0.089 0.000 1.046 4212 R HN 0.707 nan 8.270 nan 0.000 0.461 4213 A N 1.368 124.266 122.820 0.129 0.000 2.515 4213 A HA 0.806 5.126 4.320 -0.001 0.000 0.298 4213 A C -0.802 176.826 177.584 0.073 0.000 1.059 4213 A CA -0.657 51.455 52.037 0.126 0.000 0.698 4213 A CB 2.273 21.319 19.000 0.077 0.000 1.289 4213 A HN 0.762 nan 8.150 nan 0.000 0.404 4214 G N 0.543 109.382 108.800 0.066 0.000 2.619 4214 G HA2 0.617 4.577 3.960 -0.001 0.000 0.296 4214 G HA3 0.617 4.577 3.960 -0.001 0.000 0.296 4214 G C -1.314 173.604 174.900 0.030 0.000 1.334 4214 G CA -0.443 44.676 45.100 0.032 0.000 0.934 4214 G HN 0.551 nan 8.290 nan 0.000 0.476 4215 M N 1.811 121.419 119.600 0.015 0.000 2.204 4215 M HA 0.563 5.043 4.480 -0.001 0.000 0.293 4215 M C -1.422 174.883 176.300 0.008 0.000 0.994 4215 M CA -0.876 54.432 55.300 0.014 0.000 0.925 4215 M CB 1.346 33.952 32.600 0.009 0.000 1.577 4215 M HN 0.476 nan 8.290 nan 0.000 0.439 4216 V N 3.584 123.505 119.914 0.011 0.000 2.876 4216 V HA 1.018 5.138 4.120 -0.001 0.000 0.312 4216 V C -1.545 174.559 176.094 0.018 0.000 1.085 4216 V CA -0.279 62.027 62.300 0.011 0.000 0.945 4216 V CB 2.040 33.864 31.823 0.002 0.000 1.017 4216 V HN 0.998 nan 8.190 nan 0.000 0.428 4217 A N 3.576 126.411 122.820 0.025 0.000 2.566 4217 A HA 0.830 5.150 4.320 -0.001 0.000 0.297 4217 A C -0.328 177.281 177.584 0.043 0.000 1.059 4217 A CA -0.080 51.975 52.037 0.030 0.000 0.691 4217 A CB 1.642 20.657 19.000 0.025 0.000 1.282 4217 A HN 1.636 nan 8.150 nan 0.000 0.401 4218 G N 0.521 109.349 108.800 0.047 0.000 2.338 4218 G HA2 0.527 4.487 3.960 -0.001 0.000 0.298 4218 G HA3 0.527 4.487 3.960 -0.001 0.000 0.298 4218 G C -0.240 174.683 174.900 0.039 0.000 1.140 4218 G CA -0.327 44.806 45.100 0.056 0.000 0.860 4218 G HN 1.008 nan 8.290 nan 0.000 0.470 4219 V N 3.529 123.464 119.914 0.034 0.000 2.521 4219 V HA 0.093 4.212 4.120 -0.001 0.000 0.286 4219 V C 1.362 177.466 176.094 0.016 0.000 1.034 4219 V CA 0.297 62.610 62.300 0.021 0.000 1.045 4219 V CB 0.823 32.653 31.823 0.013 0.000 0.974 4219 V HN 0.781 nan 8.190 nan 0.000 0.480 4220 I N 2.885 123.466 120.570 0.020 0.000 4.288 4220 I HA 0.553 4.723 4.170 -0.001 0.000 0.331 4220 I C 0.183 176.313 176.117 0.021 0.000 1.322 4220 I CA 0.220 61.533 61.300 0.021 0.000 1.149 4220 I CB 1.120 39.139 38.000 0.031 0.000 1.112 4220 I HN 0.419 nan 8.210 nan 0.000 0.403 4221 V N 1.459 121.383 119.914 0.016 0.000 3.077 4221 V HA 0.439 4.559 4.120 -0.001 0.000 0.299 4221 V C -1.830 174.264 176.094 0.001 0.000 1.276 4221 V CA -0.563 61.745 62.300 0.013 0.000 0.993 4221 V CB 2.370 34.206 31.823 0.022 0.000 1.076 4221 V HN 0.353 nan 8.190 nan 0.000 0.434 4222 N N 5.050 123.748 118.700 -0.003 0.000 2.446 4222 N HA 0.384 5.124 4.740 -0.001 0.000 0.265 4222 N C 0.620 176.130 175.510 0.000 0.000 0.975 4222 N CA -0.572 52.470 53.050 -0.014 0.000 0.928 4222 N CB 1.673 40.146 38.487 -0.024 0.000 1.160 4222 N HN 0.624 nan 8.380 nan 0.000 0.495 4223 R N 1.008 121.512 120.500 0.007 0.000 2.189 4223 R HA -0.041 4.298 4.340 -0.001 0.000 0.218 4223 R C 1.493 177.813 176.300 0.034 0.000 1.074 4223 R CA 1.069 57.188 56.100 0.031 0.000 0.991 4223 R CB -0.720 29.623 30.300 0.071 0.000 0.883 4223 R HN 0.696 nan 8.270 nan 0.000 0.457 4224 T N -1.488 113.076 114.554 0.017 0.000 3.113 4224 T HA -0.092 4.258 4.350 -0.001 0.000 0.263 4224 T C 1.567 176.278 174.700 0.017 0.000 1.143 4224 T CA 0.951 63.061 62.100 0.017 0.000 1.090 4224 T CB 0.076 68.946 68.868 0.003 0.000 0.922 4224 T HN 0.478 nan 8.240 nan 0.000 0.521 4225 Q N 0.177 119.987 119.800 0.016 0.000 2.313 4225 Q HA 0.255 4.594 4.340 -0.001 0.000 0.263 4225 Q C 0.531 176.545 176.000 0.022 0.000 0.820 4225 Q CA -0.505 55.308 55.803 0.016 0.000 0.974 4225 Q CB 0.287 29.031 28.738 0.011 0.000 1.156 4225 Q HN 0.717 nan 8.270 nan 0.000 0.517 4226 Q N -0.743 119.072 119.800 0.025 0.000 2.482 4226 Q HA 0.419 4.759 4.340 -0.001 0.000 0.286 4226 Q C -0.492 175.528 176.000 0.034 0.000 1.007 4226 Q CA -0.735 55.087 55.803 0.032 0.000 0.801 4226 Q CB 1.549 30.305 28.738 0.030 0.000 1.455 4226 Q HN -0.011 nan 8.270 nan 0.000 0.398 4227 E N 0.440 120.667 120.200 0.044 0.000 2.099 4227 E HA 0.190 4.540 4.350 -0.001 0.000 0.191 4227 E C 0.215 176.840 176.600 0.042 0.000 0.962 4227 E CA 0.118 56.539 56.400 0.036 0.000 0.826 4227 E CB 0.618 30.357 29.700 0.066 0.000 0.788 4227 E HN 0.489 nan 8.360 nan 0.000 0.461 4228 I N 2.664 123.280 120.570 0.077 0.000 2.331 4228 I HA 0.260 4.430 4.170 -0.001 0.000 0.292 4228 I C -2.594 173.570 176.117 0.078 0.000 0.998 4228 I CA -2.483 58.880 61.300 0.106 0.000 1.267 4228 I CB 1.064 39.139 38.000 0.126 0.000 1.386 4228 I HN -0.165 nan 8.210 nan 0.000 0.476 4229 P HA 0.295 nan 4.420 nan 0.000 0.272 4229 P C -0.820 176.506 177.300 0.044 0.000 1.223 4229 P CA -0.105 63.030 63.100 0.059 0.000 0.784 4229 P CB 0.697 32.438 31.700 0.069 0.000 0.923 4233 T N 0.637 115.190 114.554 -0.002 0.000 13.920 4233 T HA -0.434 3.916 4.350 -0.001 0.000 0.417 4233 T C 1.291 175.991 174.700 -0.001 0.000 1.442 4233 T CA 2.594 64.694 62.100 0.000 0.000 2.330 4233 T CB -1.541 67.331 68.868 0.007 0.000 2.759 4233 T HN 0.184 nan 8.240 nan 0.000 0.364 4234 M N 1.935 121.536 119.600 0.002 0.000 2.108 4234 M HA -0.025 4.454 4.480 -0.001 0.000 0.257 4234 M C 2.398 178.698 176.300 0.001 0.000 1.071 4234 M CA 2.673 57.974 55.300 0.002 0.000 1.093 4234 M CB -0.819 31.779 32.600 -0.002 0.000 1.345 4234 M HN 0.637 nan 8.290 nan 0.000 0.403 4235 K N -0.414 119.984 120.400 -0.003 0.000 2.127 4235 K HA -0.276 4.043 4.320 -0.001 0.000 0.212 4235 K C 1.785 178.386 176.600 0.001 0.000 1.050 4235 K CA 1.846 58.131 56.287 -0.004 0.000 0.929 4235 K CB 0.088 32.585 32.500 -0.005 0.000 0.715 4235 K HN 0.459 nan 8.250 nan 0.000 0.457 4236 Q N -1.995 117.807 119.800 0.003 0.000 2.477 4236 Q HA 0.057 4.397 4.340 -0.001 0.000 0.252 4236 Q C 2.037 178.054 176.000 0.028 0.000 0.869 4236 Q CA 0.833 56.643 55.803 0.011 0.000 0.969 4236 Q CB 0.181 28.915 28.738 -0.007 0.000 1.144 4236 Q HN 0.238 nan 8.270 nan 0.000 0.577 4237 T N 2.211 116.770 114.554 0.008 0.000 2.788 4237 T HA -0.157 4.193 4.350 -0.001 0.000 0.268 4237 T C 1.715 176.455 174.700 0.066 0.000 1.044 4237 T CA 1.665 63.776 62.100 0.018 0.000 1.139 4237 T CB 0.032 68.899 68.868 -0.002 0.000 0.867 4237 T HN 0.325 nan 8.240 nan 0.000 0.454 4238 E N 0.788 121.013 120.200 0.041 0.000 2.028 4238 E HA -0.104 4.245 4.350 -0.001 0.000 0.191 4238 E C 2.430 179.053 176.600 0.039 0.000 0.988 4238 E CA 1.064 57.484 56.400 0.033 0.000 0.799 4238 E CB -0.075 29.631 29.700 0.010 0.000 0.755 4238 E HN 0.299 nan 8.360 nan 0.000 0.447 4239 S N -0.016 115.706 115.700 0.035 0.000 2.387 4239 S HA -0.225 4.244 4.470 -0.001 0.000 0.230 4239 S C 1.685 176.315 174.600 0.050 0.000 1.035 4239 S CA 1.144 59.360 58.200 0.027 0.000 1.014 4239 S CB -0.505 62.708 63.200 0.022 0.000 0.836 4239 S HN 0.406 nan 8.310 nan 0.000 0.466 4240 H N 1.051 120.111 119.070 -0.016 0.000 2.270 4240 H HA -0.057 4.498 4.556 -0.001 0.000 0.299 4240 H C 2.377 177.696 175.328 -0.014 0.000 1.077 4240 H CA 1.656 57.696 56.048 -0.014 0.000 1.294 4240 H CB -0.362 29.394 29.762 -0.009 0.000 1.371 4240 H HN 0.418 nan 8.280 nan 0.000 0.491 4241 A N 0.471 123.339 122.820 0.080 0.000 1.972 4241 A HA -0.087 4.232 4.320 -0.001 0.000 0.219 4241 A C 2.800 180.367 177.584 -0.028 0.000 1.169 4241 A CA 1.357 53.403 52.037 0.015 0.000 0.635 4241 A CB -0.777 18.257 19.000 0.056 0.000 0.810 4241 A HN 0.312 nan 8.150 nan 0.000 0.446 4242 V N 0.023 119.925 119.914 -0.020 0.000 2.343 4242 V HA -0.277 3.842 4.120 -0.001 0.000 0.247 4242 V C 2.437 178.499 176.094 -0.055 0.000 1.051 4242 V CA 2.375 64.655 62.300 -0.033 0.000 1.036 4242 V CB -0.611 31.194 31.823 -0.031 0.000 0.654 4242 V HN 0.560 nan 8.190 nan 0.000 0.451 4243 K N -0.332 120.023 120.400 -0.075 0.000 2.103 4243 K HA -0.139 4.180 4.320 -0.001 0.000 0.207 4243 K C 1.961 178.501 176.600 -0.100 0.000 1.048 4243 K CA 1.568 57.800 56.287 -0.091 0.000 0.930 4243 K CB -0.265 32.165 32.500 -0.116 0.000 0.716 4243 K HN 0.433 nan 8.250 nan 0.000 0.444 4244 I N -0.105 120.392 120.570 -0.122 0.000 2.233 4244 I HA -0.230 3.940 4.170 -0.001 0.000 0.243 4244 I C 2.291 178.368 176.117 -0.066 0.000 1.093 4244 I CA 0.785 62.022 61.300 -0.106 0.000 1.380 4244 I CB -0.247 37.682 38.000 -0.117 0.000 1.067 4244 I HN -0.018 nan 8.210 nan 0.000 0.413 4245 V N 0.573 120.457 119.914 -0.051 0.000 2.515 4245 V HA -0.187 3.932 4.120 -0.001 0.000 0.250 4245 V C 2.353 178.427 176.094 -0.034 0.000 1.058 4245 V CA 1.525 63.805 62.300 -0.033 0.000 1.064 4245 V CB 0.157 31.969 31.823 -0.019 0.000 0.675 4245 V HN 0.204 nan 8.190 nan 0.000 0.461 4246 V N -0.073 119.817 119.914 -0.040 0.000 2.358 4246 V HA -0.179 3.941 4.120 -0.001 0.000 0.246 4246 V C 2.513 178.584 176.094 -0.038 0.000 1.047 4246 V CA 2.174 64.452 62.300 -0.036 0.000 1.035 4246 V CB -0.601 31.198 31.823 -0.039 0.000 0.658 4246 V HN 0.637 nan 8.190 nan 0.000 0.452 4247 E N 0.852 121.024 120.200 -0.046 0.000 2.110 4247 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 4247 E C 2.098 178.673 176.600 -0.042 0.000 0.988 4247 E CA 1.578 57.951 56.400 -0.045 0.000 0.804 4247 E CB -0.446 29.221 29.700 -0.055 0.000 0.745 4247 E HN 0.513 nan 8.360 nan 0.000 0.458 4248 A N 0.588 123.382 122.820 -0.044 0.000 1.930 4248 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 4248 A C 2.406 179.968 177.584 -0.036 0.000 1.175 4248 A CA 1.840 53.852 52.037 -0.042 0.000 0.627 4248 A CB -0.864 18.111 19.000 -0.042 0.000 0.815 4248 A HN 0.365 nan 8.150 nan 0.000 0.443 4249 A N -0.169 122.631 122.820 -0.033 0.000 1.930 4249 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 4249 A C 2.196 179.762 177.584 -0.029 0.000 1.175 4249 A CA 1.417 53.436 52.037 -0.031 0.000 0.627 4249 A CB -0.449 18.534 19.000 -0.029 0.000 0.815 4249 A HN 0.544 nan 8.150 nan 0.000 0.443 4250 R N -0.613 119.870 120.500 -0.028 0.000 2.105 4250 R HA -0.119 4.221 4.340 -0.001 0.000 0.239 4250 R C 2.129 178.415 176.300 -0.024 0.000 1.135 4250 R CA 1.721 57.806 56.100 -0.025 0.000 0.967 4250 R CB -0.247 30.038 30.300 -0.025 0.000 0.861 4250 R HN 0.480 nan 8.270 nan 0.000 0.442 4251 R N 0.062 120.545 120.500 -0.028 0.000 2.307 4251 R HA 0.047 4.386 4.340 -0.001 0.000 0.199 4251 R C 1.284 177.569 176.300 -0.025 0.000 1.000 4251 R CA 0.535 56.619 56.100 -0.027 0.000 1.023 4251 R CB 0.209 30.488 30.300 -0.034 0.000 0.908 4251 R HN 0.192 nan 8.270 nan 0.000 0.473 4252 L N 0.263 121.471 121.223 -0.026 0.000 2.693 4252 L HA 0.236 4.576 4.340 -0.001 0.000 0.235 4252 L C 0.248 177.104 176.870 -0.023 0.000 1.127 4252 L CA -0.212 54.613 54.840 -0.024 0.000 0.914 4252 L CB 0.282 42.325 42.059 -0.028 0.000 1.193 4252 L HN 0.030 nan 8.230 nan 0.000 0.502 4253 L N 0.000 121.210 121.223 -0.022 0.000 2.949 4253 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 4253 L CA 0.000 54.827 54.840 -0.021 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