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 1y1s_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 TQQEIPNAET 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 0.000 174.579 174.600 -0.034 0.000 1.055 4004 S CA 0.000 58.160 58.200 -0.066 0.000 1.107 4004 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 4005 D N 0.930 121.321 120.400 -0.016 0.000 2.469 4005 D HA 0.279 4.919 4.640 -0.000 0.000 0.240 4005 D C 0.617 176.931 176.300 0.024 0.000 1.087 4005 D CA 0.988 54.992 54.000 0.005 0.000 0.876 4005 D CB 1.469 42.274 40.800 0.010 0.000 1.160 4005 D HN 0.436 nan 8.370 nan 0.000 0.497 4006 V N -1.377 118.548 119.914 0.018 0.000 3.096 4006 V HA 0.401 4.521 4.120 -0.000 0.000 0.319 4006 V C 1.128 177.259 176.094 0.061 0.000 1.082 4006 V CA -0.797 61.536 62.300 0.056 0.000 1.022 4006 V CB 1.241 33.094 31.823 0.050 0.000 1.103 4006 V HN -0.106 nan 8.190 nan 0.000 0.455 4007 F N 0.552 120.479 119.950 -0.039 0.000 2.270 4007 F HA 0.122 4.648 4.527 -0.001 0.000 0.295 4007 F C 1.930 177.557 175.800 -0.289 0.000 1.087 4007 F CA 2.000 59.895 58.000 -0.176 0.000 1.365 4007 F CB 0.059 38.905 39.000 -0.256 0.000 1.056 4007 F HN 0.774 nan 8.300 nan 0.000 0.506 4008 H N -1.594 117.440 119.070 -0.060 0.000 2.927 4008 H HA 0.269 4.825 4.556 -0.000 0.000 0.255 4008 H C 1.923 177.189 175.328 -0.103 0.000 0.974 4008 H CA 0.468 56.444 56.048 -0.120 0.000 1.199 4008 H CB -0.312 29.491 29.762 0.069 0.000 1.447 4008 H HN 0.118 nan 8.280 nan 0.000 0.467 4009 L N 0.213 121.436 121.223 0.001 0.000 2.362 4009 L HA 0.092 4.432 4.340 -0.000 0.000 0.219 4009 L C 1.039 177.963 176.870 0.090 0.000 1.134 4009 L CA 0.787 55.649 54.840 0.038 0.000 0.807 4009 L CB -0.492 41.548 42.059 -0.031 0.000 0.927 4009 L HN 0.529 nan 8.230 nan 0.000 0.447 4010 G N 1.367 110.116 108.800 -0.084 0.000 2.314 4010 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.292 4010 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.292 4010 G C -0.317 174.601 174.900 0.030 0.000 1.059 4010 G CA 0.102 45.139 45.100 -0.104 0.000 0.982 4010 G HN 0.266 nan 8.290 nan 0.000 0.505 4011 L N -0.328 120.898 121.223 0.005 0.000 2.393 4011 L HA 0.814 5.154 4.340 -0.000 0.000 0.260 4011 L C 0.562 177.434 176.870 0.003 0.000 1.002 4011 L CA -0.645 54.204 54.840 0.016 0.000 0.818 4011 L CB 2.575 44.651 42.059 0.028 0.000 1.369 4011 L HN 0.372 nan 8.230 nan 0.000 0.412 4012 T N -3.174 111.382 114.554 0.003 0.000 2.940 4012 T HA 0.293 4.643 4.350 -0.000 0.000 0.288 4012 T C 0.633 175.336 174.700 0.005 0.000 1.033 4012 T CA -0.821 61.280 62.100 0.002 0.000 1.033 4012 T CB 2.156 71.023 68.868 -0.002 0.000 1.079 4012 T HN 0.686 nan 8.240 nan 0.000 0.496 4013 K N 0.948 121.353 120.400 0.007 0.000 2.103 4013 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 4013 K C 1.889 178.491 176.600 0.003 0.000 1.048 4013 K CA 1.867 58.159 56.287 0.007 0.000 0.930 4013 K CB -0.337 32.168 32.500 0.008 0.000 0.716 4013 K HN 0.674 nan 8.250 nan 0.000 0.444 4014 N N 0.955 119.655 118.700 0.001 0.000 2.453 4014 N HA -0.139 4.600 4.740 -0.000 0.000 0.183 4014 N C 0.990 176.498 175.510 -0.003 0.000 1.041 4014 N CA 1.335 54.384 53.050 -0.002 0.000 0.900 4014 N CB -0.029 38.456 38.487 -0.003 0.000 0.961 4014 N HN 0.207 nan 8.380 nan 0.000 0.443 4015 D N -0.261 120.137 120.400 -0.003 0.000 2.224 4015 D HA -0.026 4.614 4.640 -0.000 0.000 0.205 4015 D C 1.571 177.870 176.300 -0.001 0.000 0.965 4015 D CA 0.551 54.548 54.000 -0.005 0.000 0.852 4015 D CB 0.035 40.833 40.800 -0.004 0.000 0.947 4015 D HN 0.389 nan 8.370 nan 0.000 0.494 4016 L N -0.058 121.166 121.223 0.002 0.000 2.478 4016 L HA 0.006 4.345 4.340 -0.000 0.000 0.223 4016 L C 0.360 177.230 176.870 -0.000 0.000 1.140 4016 L CA 0.233 55.075 54.840 0.003 0.000 0.842 4016 L CB -0.275 41.784 42.059 -0.001 0.000 0.953 4016 L HN -0.066 nan 8.230 nan 0.000 0.452 4017 Q N 0.398 120.198 119.800 -0.002 0.000 2.451 4017 Q HA -0.237 4.103 4.340 -0.000 0.000 0.305 4017 Q C 1.160 177.158 176.000 -0.004 0.000 1.345 4017 Q CA 0.970 56.772 55.803 -0.002 0.000 0.854 4017 Q CB -2.041 26.697 28.738 0.000 0.000 1.162 4017 Q HN 0.781 nan 8.270 nan 0.000 0.440 4018 G N -1.913 106.884 108.800 -0.006 0.000 2.153 4018 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.252 4018 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.252 4018 G C 0.357 175.247 174.900 -0.017 0.000 0.994 4018 G CA 0.582 45.677 45.100 -0.009 0.000 0.698 4018 G HN 1.204 nan 8.290 nan 0.000 0.521 4019 A N -0.743 122.066 122.820 -0.019 0.000 2.445 4019 A HA 0.662 4.982 4.320 -0.000 0.000 0.242 4019 A C 1.014 178.566 177.584 -0.054 0.000 1.075 4019 A CA 1.113 53.131 52.037 -0.032 0.000 0.777 4019 A CB 0.356 19.340 19.000 -0.026 0.000 1.013 4019 A HN 0.571 nan 8.150 nan 0.000 0.493 4020 Q N 0.426 120.181 119.800 -0.076 0.000 2.126 4020 Q HA 0.302 4.642 4.340 -0.000 0.000 0.233 4020 Q C -0.478 175.409 176.000 -0.187 0.000 0.788 4020 Q CA -0.037 55.701 55.803 -0.109 0.000 0.968 4020 Q CB 0.834 29.528 28.738 -0.074 0.000 1.163 4020 Q HN 0.717 nan 8.270 nan 0.000 0.471 4021 L N 0.666 121.786 121.223 -0.171 0.000 2.365 4021 L HA 0.875 5.214 4.340 -0.000 0.000 0.273 4021 L C -1.741 175.008 176.870 -0.201 0.000 1.000 4021 L CA -0.663 54.046 54.840 -0.217 0.000 0.819 4021 L CB 1.676 43.658 42.059 -0.128 0.000 1.284 4021 L HN -0.060 nan 8.230 nan 0.000 0.418 4022 A N 5.573 128.232 122.820 -0.268 0.000 2.449 4022 A HA 0.720 5.040 4.320 -0.000 0.000 0.302 4022 A C -1.142 176.422 177.584 -0.034 0.000 1.048 4022 A CA -0.567 51.392 52.037 -0.131 0.000 0.708 4022 A CB 1.312 20.237 19.000 -0.125 0.000 1.274 4022 A HN 0.673 nan 8.150 nan 0.000 0.410 4023 I N 2.183 122.765 120.570 0.019 0.000 2.359 4023 I HA 0.443 4.613 4.170 -0.000 0.000 0.294 4023 I C -0.262 175.904 176.117 0.082 0.000 0.987 4023 I CA -0.834 60.492 61.300 0.043 0.000 1.225 4023 I CB 1.912 39.924 38.000 0.021 0.000 1.366 4023 I HN 0.467 nan 8.210 nan 0.000 0.466 4024 V N 5.175 125.150 119.914 0.102 0.000 2.289 4024 V HA 0.509 4.629 4.120 -0.000 0.000 0.272 4024 V C -2.565 173.577 176.094 0.080 0.000 1.026 4024 V CA -1.839 60.530 62.300 0.115 0.000 0.807 4024 V CB 0.524 32.443 31.823 0.159 0.000 1.044 4024 V HN 0.483 nan 8.190 nan 0.000 0.443 4025 P HA 0.311 nan 4.420 nan 0.000 0.276 4025 P C 0.932 178.260 177.300 0.047 0.000 1.252 4025 P CA 0.192 63.317 63.100 0.041 0.000 0.802 4025 P CB 1.977 33.690 31.700 0.021 0.000 1.035 4026 G N 0.060 108.879 108.800 0.030 0.000 2.551 4026 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.216 4026 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.216 4026 G C 0.215 175.119 174.900 0.007 0.000 1.137 4026 G CA 0.354 45.468 45.100 0.024 0.000 0.798 4026 G HN 0.523 nan 8.290 nan 0.000 0.536 4027 D N 0.141 120.543 120.400 0.003 0.000 2.329 4027 D HA 0.276 4.916 4.640 -0.000 0.000 0.232 4027 D C -1.036 175.265 176.300 0.001 0.000 1.088 4027 D CA -2.599 51.395 54.000 -0.009 0.000 0.835 4027 D CB 2.225 43.016 40.800 -0.015 0.000 1.078 4027 D HN -0.029 nan 8.370 nan 0.000 0.495 4028 P HA -0.159 nan 4.420 nan 0.000 0.221 4028 P C 0.838 178.151 177.300 0.021 0.000 1.145 4028 P CA 0.870 63.986 63.100 0.028 0.000 0.795 4028 P CB 0.475 32.185 31.700 0.017 0.000 0.775 4029 E N -0.734 119.465 120.200 -0.003 0.000 2.418 4029 E HA -0.073 4.277 4.350 -0.000 0.000 0.197 4029 E C 1.579 178.152 176.600 -0.045 0.000 1.026 4029 E CA 0.247 56.638 56.400 -0.015 0.000 0.862 4029 E CB 0.144 29.833 29.700 -0.017 0.000 0.799 4029 E HN 0.085 nan 8.360 nan 0.000 0.518 4030 R N -0.539 119.933 120.500 -0.047 0.000 2.290 4030 R HA 0.066 4.406 4.340 -0.000 0.000 0.197 4030 R C 2.072 178.301 176.300 -0.118 0.000 0.913 4030 R CA 0.133 56.190 56.100 -0.073 0.000 1.040 4030 R CB -0.580 29.693 30.300 -0.045 0.000 0.992 4030 R HN 0.040 nan 8.270 nan 0.000 0.500 4031 V N 1.614 121.466 119.914 -0.103 0.000 2.282 4031 V HA -0.294 3.825 4.120 -0.000 0.000 0.249 4031 V C 2.399 178.238 176.094 -0.425 0.000 1.057 4031 V CA 2.250 64.462 62.300 -0.147 0.000 1.032 4031 V CB -0.409 31.410 31.823 -0.006 0.000 0.645 4031 V HN 0.366 nan 8.190 nan 0.000 0.447 4032 E N 0.217 120.062 120.200 -0.591 0.000 2.023 4032 E HA -0.301 4.049 4.350 -0.000 0.000 0.196 4032 E C 2.246 178.496 176.600 -0.584 0.000 1.003 4032 E CA 1.714 57.529 56.400 -0.975 0.000 0.809 4032 E CB -0.073 29.248 29.700 -0.633 0.000 0.755 4032 E HN 0.517 nan 8.360 nan 0.000 0.449 4033 K N 0.378 120.582 120.400 -0.326 0.000 2.127 4033 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 4033 K C 1.962 178.452 176.600 -0.184 0.000 1.047 4033 K CA 1.527 57.690 56.287 -0.207 0.000 0.927 4033 K CB -0.239 32.184 32.500 -0.129 0.000 0.716 4033 K HN 0.293 nan 8.250 nan 0.000 0.450 4034 I N 0.003 120.458 120.570 -0.192 0.000 2.233 4034 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 4034 I C 2.325 178.356 176.117 -0.143 0.000 1.093 4034 I CA 1.112 62.332 61.300 -0.132 0.000 1.380 4034 I CB -0.423 37.518 38.000 -0.098 0.000 1.067 4034 I HN 0.147 nan 8.210 nan 0.000 0.413 4035 A N 0.932 123.615 122.820 -0.228 0.000 1.978 4035 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 4035 A C 2.470 179.970 177.584 -0.139 0.000 1.170 4035 A CA 1.718 53.654 52.037 -0.169 0.000 0.636 4035 A CB -0.805 18.039 19.000 -0.260 0.000 0.810 4035 A HN 0.443 nan 8.150 nan 0.000 0.448 4036 A N -0.600 122.094 122.820 -0.210 0.000 2.186 4036 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 4036 A C 1.868 179.411 177.584 -0.068 0.000 1.159 4036 A CA 1.257 53.215 52.037 -0.131 0.000 0.680 4036 A CB -0.491 18.419 19.000 -0.150 0.000 0.787 4036 A HN 0.502 nan 8.150 nan 0.000 0.467 4037 L N -1.724 119.461 121.223 -0.064 0.000 2.529 4037 L HA 0.175 4.515 4.340 -0.000 0.000 0.223 4037 L C 1.058 177.916 176.870 -0.019 0.000 1.113 4037 L CA 0.004 54.823 54.840 -0.036 0.000 0.861 4037 L CB -0.242 41.796 42.059 -0.036 0.000 1.012 4037 L HN 0.432 nan 8.230 nan 0.000 0.461 4038 M N -1.385 118.207 119.600 -0.013 0.000 2.840 4038 M HA 0.311 4.791 4.480 -0.000 0.000 0.283 4038 M C -0.765 175.545 176.300 0.017 0.000 1.136 4038 M CA -0.770 54.532 55.300 0.003 0.000 0.857 4038 M CB 1.100 33.706 32.600 0.010 0.000 1.644 4038 M HN -0.183 nan 8.290 nan 0.000 0.520 4039 D N 1.036 121.449 120.400 0.022 0.000 2.175 4039 D HA 0.239 4.879 4.640 -0.000 0.000 0.248 4039 D C -0.550 175.776 176.300 0.044 0.000 1.047 4039 D CA -0.130 53.888 54.000 0.028 0.000 0.883 4039 D CB 1.114 41.925 40.800 0.020 0.000 1.180 4039 D HN 0.462 nan 8.370 nan 0.000 0.438 4040 K N -0.220 120.210 120.400 0.050 0.000 3.150 4040 K HA -0.114 4.206 4.320 -0.000 0.000 0.267 4040 K C -2.347 174.313 176.600 0.100 0.000 1.028 4040 K CA 0.080 56.404 56.287 0.062 0.000 0.753 4040 K CB -1.294 31.231 32.500 0.042 0.000 1.288 4040 K HN 0.402 nan 8.250 nan 0.000 0.473 4041 P HA 0.087 nan 4.420 nan 0.000 0.271 4041 P C -0.323 177.182 177.300 0.341 0.000 1.233 4041 P CA 0.088 63.358 63.100 0.284 0.000 0.764 4041 P CB 1.124 32.982 31.700 0.263 0.000 0.825 4042 V N 4.676 124.734 119.914 0.240 0.000 2.588 4042 V HA 0.279 4.399 4.120 -0.000 0.000 0.304 4042 V C 0.529 176.307 176.094 -0.527 0.000 1.042 4042 V CA -0.896 61.350 62.300 -0.089 0.000 0.877 4042 V CB 2.049 33.831 31.823 -0.070 0.000 0.996 4042 V HN 0.476 nan 8.190 nan 0.000 0.425 4043 K N 3.712 123.398 120.400 -1.191 0.000 2.339 4043 K HA 0.405 4.725 4.320 -0.000 0.000 0.286 4043 K C 0.122 176.302 176.600 -0.699 0.000 1.050 4043 K CA -0.204 55.100 56.287 -1.639 0.000 0.956 4043 K CB 0.767 32.383 32.500 -1.473 0.000 0.990 4043 K HN 0.644 nan 8.250 nan 0.000 0.475 4044 L N 2.822 123.740 121.223 -0.508 0.000 2.276 4044 L HA 0.335 4.674 4.340 -0.000 0.000 0.194 4044 L C 0.536 177.311 176.870 -0.158 0.000 1.099 4044 L CA 0.326 55.029 54.840 -0.228 0.000 0.800 4044 L CB 0.229 42.225 42.059 -0.105 0.000 0.994 4044 L HN 0.780 nan 8.230 nan 0.000 0.475 4045 A N -1.341 121.409 122.820 -0.117 0.000 2.581 4045 A HA 0.641 4.961 4.320 -0.000 0.000 0.290 4045 A C -1.202 176.343 177.584 -0.065 0.000 1.119 4045 A CA -0.248 51.748 52.037 -0.069 0.000 0.670 4045 A CB 1.718 20.767 19.000 0.081 0.000 1.280 4045 A HN -0.100 nan 8.150 nan 0.000 0.425 4046 S N 0.491 116.062 115.700 -0.216 0.000 2.609 4046 S HA 0.573 5.043 4.470 -0.000 0.000 0.250 4046 S C -1.837 172.516 174.600 -0.412 0.000 1.112 4046 S CA -0.470 57.627 58.200 -0.170 0.000 1.102 4046 S CB 0.170 63.303 63.200 -0.113 0.000 1.124 4046 S HN 0.704 nan 8.310 nan 0.000 0.460 4047 H N 3.724 122.862 119.070 0.114 0.000 2.744 4047 H HA 0.542 5.097 4.556 -0.001 0.000 0.339 4047 H C 0.535 175.942 175.328 0.132 0.000 1.004 4047 H CA -0.327 55.790 56.048 0.115 0.000 1.257 4047 H CB 1.516 31.358 29.762 0.133 0.000 1.552 4047 H HN 0.785 nan 8.280 nan 0.000 0.522 4048 R N 0.456 121.036 120.500 0.133 0.000 3.878 4048 R HA -0.205 4.135 4.340 -0.000 0.000 0.446 4048 R C 1.094 177.312 176.300 -0.136 0.000 0.241 4048 R CA 1.635 57.731 56.100 -0.006 0.000 1.411 4048 R CB -0.683 29.616 30.300 -0.001 0.000 1.019 4048 R HN 0.724 nan 8.270 nan 0.000 0.555 4049 E N 2.005 121.962 120.200 -0.406 0.000 2.494 4049 E HA -0.009 4.341 4.350 -0.000 0.000 0.193 4049 E C -0.098 176.277 176.600 -0.374 0.000 1.074 4049 E CA 0.770 56.934 56.400 -0.394 0.000 0.867 4049 E CB 0.003 29.438 29.700 -0.442 0.000 0.924 4049 E HN 0.374 nan 8.360 nan 0.000 0.502 4050 F N 1.740 121.736 119.950 0.075 0.000 2.309 4050 F HA 0.270 4.797 4.527 -0.000 0.000 0.366 4050 F C 0.219 176.077 175.800 0.096 0.000 1.104 4050 F CA -0.644 57.410 58.000 0.090 0.000 1.179 4050 F CB 1.148 40.215 39.000 0.112 0.000 1.437 4050 F HN -0.309 nan 8.300 nan 0.000 0.528 4051 T N 1.931 116.627 114.554 0.236 0.000 2.767 4051 T HA 0.436 4.785 4.350 -0.000 0.000 0.284 4051 T C -0.141 174.714 174.700 0.260 0.000 0.973 4051 T CA -0.692 61.533 62.100 0.208 0.000 0.996 4051 T CB 1.099 70.077 68.868 0.183 0.000 0.927 4051 T HN 0.528 nan 8.240 nan 0.000 0.456 4052 S N 2.303 118.149 115.700 0.243 0.000 2.536 4052 S HA 0.829 5.299 4.470 -0.000 0.000 0.298 4052 S C -1.563 173.200 174.600 0.273 0.000 1.083 4052 S CA -0.959 57.392 58.200 0.252 0.000 0.995 4052 S CB 1.451 64.747 63.200 0.161 0.000 1.058 4052 S HN 0.679 nan 8.310 nan 0.000 0.488 4053 W N 0.543 121.863 121.300 0.035 0.000 3.032 4053 W HA 0.693 5.353 4.660 0.000 0.000 0.341 4053 W C -0.018 176.511 176.519 0.016 0.000 1.202 4053 W CA -0.756 56.602 57.345 0.021 0.000 1.132 4053 W CB 1.765 31.235 29.460 0.016 0.000 1.465 4053 W HN 0.755 nan 8.180 nan 0.000 0.576 4054 R N 1.164 121.817 120.500 0.256 0.000 2.750 4054 R HA 0.886 5.225 4.340 -0.000 0.000 0.281 4054 R C -0.910 175.495 176.300 0.176 0.000 0.972 4054 R CA -0.405 55.785 56.100 0.150 0.000 0.912 4054 R CB 1.939 32.277 30.300 0.064 0.000 1.187 4054 R HN 0.662 nan 8.270 nan 0.000 0.464 4055 A N 1.908 124.796 122.820 0.115 0.000 2.583 4055 A HA 0.574 4.894 4.320 -0.000 0.000 0.299 4055 A C -1.610 176.006 177.584 0.053 0.000 1.258 4055 A CA -0.622 51.472 52.037 0.096 0.000 0.682 4055 A CB 1.808 20.860 19.000 0.085 0.000 1.332 4055 A HN 0.691 nan 8.150 nan 0.000 0.485 4056 E N -0.292 119.932 120.200 0.040 0.000 2.290 4056 E HA 0.617 4.967 4.350 -0.000 0.000 0.274 4056 E C -2.223 174.386 176.600 0.014 0.000 0.889 4056 E CA -0.377 56.037 56.400 0.023 0.000 0.760 4056 E CB 1.709 31.423 29.700 0.022 0.000 1.206 4056 E HN 0.536 nan 8.360 nan 0.000 0.419 4057 L N 4.233 125.460 121.223 0.006 0.000 2.372 4057 L HA 0.336 4.676 4.340 -0.000 0.000 0.274 4057 L C -0.900 175.970 176.870 -0.002 0.000 0.988 4057 L CA -0.619 54.221 54.840 0.001 0.000 0.833 4057 L CB 1.633 43.689 42.059 -0.004 0.000 1.236 4057 L HN 0.755 nan 8.230 nan 0.000 0.410 4058 D N 3.623 124.022 120.400 -0.001 0.000 2.686 4058 D HA -0.199 4.440 4.640 -0.000 0.000 0.235 4058 D C 1.028 177.327 176.300 -0.001 0.000 1.160 4058 D CA 1.395 55.394 54.000 -0.002 0.000 0.645 4058 D CB -0.756 40.041 40.800 -0.004 0.000 1.039 4058 D HN 1.092 nan 8.370 nan 0.000 0.423 4059 G N -0.523 108.278 108.800 0.001 0.000 2.198 4059 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 4059 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 4059 G C 0.023 174.922 174.900 -0.000 0.000 1.025 4059 G CA 0.523 45.624 45.100 0.001 0.000 0.769 4059 G HN 0.355 nan 8.290 nan 0.000 0.507 4060 K N -0.429 119.970 120.400 -0.001 0.000 2.427 4060 K HA 0.767 5.087 4.320 -0.000 0.000 0.252 4060 K C 0.169 176.768 176.600 -0.002 0.000 0.931 4060 K CA -0.153 56.132 56.287 -0.004 0.000 0.793 4060 K CB 2.031 34.526 32.500 -0.009 0.000 1.211 4060 K HN 0.716 nan 8.250 nan 0.000 0.426 4061 A N 1.834 124.652 122.820 -0.004 0.000 2.401 4061 A HA 0.541 4.860 4.320 -0.000 0.000 0.259 4061 A C 0.071 177.652 177.584 -0.006 0.000 1.103 4061 A CA -0.401 51.637 52.037 0.001 0.000 0.789 4061 A CB 0.068 19.068 19.000 -0.001 0.000 1.035 4061 A HN 0.495 nan 8.150 nan 0.000 0.491 4062 V N 0.829 120.746 119.914 0.005 0.000 2.841 4062 V HA 0.694 4.814 4.120 -0.000 0.000 0.310 4062 V C -0.722 175.385 176.094 0.022 0.000 1.090 4062 V CA -1.012 61.287 62.300 -0.003 0.000 0.930 4062 V CB 1.662 33.482 31.823 -0.005 0.000 1.014 4062 V HN 0.654 nan 8.190 nan 0.000 0.425 4063 I N 3.192 123.770 120.570 0.012 0.000 2.525 4063 I HA 0.640 4.809 4.170 -0.000 0.000 0.301 4063 I C -0.355 175.801 176.117 0.065 0.000 0.992 4063 I CA -0.758 60.572 61.300 0.050 0.000 1.162 4063 I CB 2.073 40.093 38.000 0.035 0.000 1.332 4063 I HN 0.559 nan 8.210 nan 0.000 0.458 4064 V N 4.898 124.881 119.914 0.115 0.000 2.443 4064 V HA 0.364 4.484 4.120 -0.000 0.000 0.293 4064 V C -0.546 175.642 176.094 0.156 0.000 1.021 4064 V CA -0.497 61.867 62.300 0.108 0.000 0.848 4064 V CB 1.952 33.821 31.823 0.077 0.000 0.998 4064 V HN 0.888 nan 8.190 nan 0.000 0.424 4065 C N 5.465 124.853 119.300 0.146 0.000 2.446 4065 C HA 0.703 5.163 4.460 -0.000 0.000 0.329 4065 C C 0.642 175.742 174.990 0.183 0.000 1.166 4065 C CA -0.421 58.705 59.018 0.180 0.000 1.341 4065 C CB 0.874 28.717 27.740 0.171 0.000 1.970 4065 C HN 1.022 nan 8.230 nan 0.000 0.452 4066 S N 3.544 119.359 115.700 0.192 0.000 2.572 4066 S HA 0.331 4.801 4.470 -0.000 0.000 0.279 4066 S C 0.944 175.701 174.600 0.261 0.000 1.341 4066 S CA 0.448 58.747 58.200 0.164 0.000 1.043 4066 S CB 1.248 64.513 63.200 0.108 0.000 0.887 4066 S HN 1.084 nan 8.310 nan 0.000 0.516 4067 T N -1.537 113.136 114.554 0.198 0.000 2.971 4067 T HA 0.535 4.885 4.350 -0.000 0.000 0.252 4067 T C 1.102 175.875 174.700 0.121 0.000 1.022 4067 T CA 0.356 62.621 62.100 0.274 0.000 0.980 4067 T CB -0.758 68.211 68.868 0.169 0.000 1.044 4067 T HN 2.023 nan 8.240 nan 0.000 0.501 4068 G N 1.488 110.289 108.800 0.002 0.000 2.795 4068 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.664 4068 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.664 4068 G C -0.623 174.260 174.900 -0.029 0.000 1.381 4068 G CA -0.597 44.453 45.100 -0.082 0.000 0.853 4068 G HN 0.627 nan 8.290 nan 0.000 0.545 4069 I N 2.055 122.600 120.570 -0.043 0.000 2.471 4069 I HA 0.475 4.644 4.170 -0.000 0.000 0.286 4069 I C 1.199 177.311 176.117 -0.008 0.000 1.079 4069 I CA 1.273 62.561 61.300 -0.020 0.000 1.398 4069 I CB 0.459 38.441 38.000 -0.030 0.000 1.403 4069 I HN 2.014 nan 8.210 nan 0.000 0.530 4070 G N 3.996 112.799 108.800 0.006 0.000 2.675 4070 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.686 4070 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.686 4070 G C 0.562 175.470 174.900 0.014 0.000 1.215 4070 G CA -0.484 44.621 45.100 0.008 0.000 0.777 4070 G HN 0.946 nan 8.290 nan 0.000 0.638 4071 G N 0.721 109.526 108.800 0.009 0.000 2.442 4071 G HA2 0.058 4.017 3.960 -0.000 0.000 0.219 4071 G HA3 0.058 4.017 3.960 -0.000 0.000 0.219 4071 G C 0.111 175.023 174.900 0.020 0.000 1.141 4071 G CA 2.087 47.193 45.100 0.009 0.000 0.763 4071 G HN 0.678 nan 8.290 nan 0.000 0.554 4072 P HA -0.130 nan 4.420 nan 0.000 0.211 4072 P C 2.473 179.810 177.300 0.062 0.000 1.179 4072 P CA 2.474 65.584 63.100 0.017 0.000 0.910 4072 P CB -0.264 31.438 31.700 0.003 0.000 0.785 4073 S N -2.095 113.655 115.700 0.083 0.000 2.423 4073 S HA -0.107 4.363 4.470 -0.000 0.000 0.231 4073 S C 1.907 176.665 174.600 0.262 0.000 1.014 4073 S CA 1.718 60.041 58.200 0.204 0.000 0.965 4073 S CB -1.882 61.361 63.200 0.072 0.000 0.785 4073 S HN 0.101 nan 8.310 nan 0.000 0.495 4074 T N 2.938 117.568 114.554 0.127 0.000 2.777 4074 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 4074 T C 2.335 177.035 174.700 0.000 0.000 1.040 4074 T CA 1.625 63.771 62.100 0.076 0.000 1.141 4074 T CB -0.606 68.273 68.868 0.019 0.000 0.868 4074 T HN 0.787 nan 8.240 nan 0.000 0.444 4075 S N 1.233 116.938 115.700 0.008 0.000 2.399 4075 S HA -0.011 4.459 4.470 -0.000 0.000 0.231 4075 S C 2.054 176.649 174.600 -0.008 0.000 1.022 4075 S CA 0.689 58.890 58.200 0.001 0.000 0.983 4075 S CB -0.694 62.613 63.200 0.179 0.000 0.803 4075 S HN 0.468 nan 8.310 nan 0.000 0.480 4076 I N 2.111 122.670 120.570 -0.019 0.000 2.163 4076 I HA -0.105 4.065 4.170 -0.000 0.000 0.240 4076 I C 3.122 179.096 176.117 -0.239 0.000 1.081 4076 I CA 1.070 62.291 61.300 -0.131 0.000 1.353 4076 I CB -0.744 37.122 38.000 -0.223 0.000 1.054 4076 I HN 0.416 nan 8.210 nan 0.000 0.407 4077 A N 0.480 123.132 122.820 -0.281 0.000 1.892 4077 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 4077 A C 2.419 179.937 177.584 -0.110 0.000 1.188 4077 A CA 2.122 53.989 52.037 -0.283 0.000 0.631 4077 A CB -1.106 17.872 19.000 -0.038 0.000 0.822 4077 A HN 0.250 nan 8.150 nan 0.000 0.447 4078 V N 0.125 119.955 119.914 -0.139 0.000 2.237 4078 V HA -0.273 3.846 4.120 -0.000 0.000 0.245 4078 V C 2.645 178.639 176.094 -0.167 0.000 1.046 4078 V CA 2.565 64.688 62.300 -0.294 0.000 1.007 4078 V CB -0.852 30.625 31.823 -0.576 0.000 0.638 4078 V HN 0.772 nan 8.190 nan 0.000 0.445 4079 E N 0.931 121.055 120.200 -0.126 0.000 2.048 4079 E HA -0.282 4.068 4.350 -0.000 0.000 0.202 4079 E C 2.080 178.692 176.600 0.021 0.000 1.021 4079 E CA 2.347 58.731 56.400 -0.028 0.000 0.825 4079 E CB -0.423 29.295 29.700 0.030 0.000 0.756 4079 E HN 0.685 nan 8.360 nan 0.000 0.454 4080 E N -0.202 120.000 120.200 0.002 0.000 2.106 4080 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 4080 E C 2.353 178.984 176.600 0.052 0.000 0.984 4080 E CA 1.049 57.464 56.400 0.025 0.000 0.806 4080 E CB -0.191 29.504 29.700 -0.008 0.000 0.750 4080 E HN 0.314 nan 8.360 nan 0.000 0.458 4081 L N 0.519 121.792 121.223 0.083 0.000 2.131 4081 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 4081 L C 2.505 179.488 176.870 0.189 0.000 1.092 4081 L CA 0.812 55.743 54.840 0.153 0.000 0.759 4081 L CB -0.333 41.898 42.059 0.286 0.000 0.903 4081 L HN 0.147 nan 8.230 nan 0.000 0.435 4082 A N -0.652 122.312 122.820 0.241 0.000 1.898 4082 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 4082 A C 2.174 179.827 177.584 0.116 0.000 1.181 4082 A CA 1.213 53.389 52.037 0.232 0.000 0.620 4082 A CB -0.388 18.739 19.000 0.211 0.000 0.819 4082 A HN 0.424 nan 8.150 nan 0.000 0.442 4083 Q N -0.586 119.266 119.800 0.087 0.000 2.226 4083 Q HA -0.036 4.303 4.340 -0.000 0.000 0.204 4083 Q C 1.560 177.590 176.000 0.050 0.000 0.975 4083 Q CA 1.030 56.869 55.803 0.061 0.000 0.866 4083 Q CB -0.251 28.520 28.738 0.055 0.000 0.915 4083 Q HN 0.669 nan 8.270 nan 0.000 0.440 4084 L N -1.601 119.654 121.223 0.052 0.000 2.591 4084 L HA 0.121 4.461 4.340 -0.000 0.000 0.228 4084 L C 1.200 178.083 176.870 0.023 0.000 1.133 4084 L CA 0.549 55.410 54.840 0.034 0.000 0.880 4084 L CB 0.288 42.367 42.059 0.033 0.000 1.033 4084 L HN 0.421 nan 8.230 nan 0.000 0.450 4085 G N -0.474 108.342 108.800 0.027 0.000 2.229 4085 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.189 4085 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.189 4085 G C 0.205 175.091 174.900 -0.024 0.000 1.000 4085 G CA -0.710 44.393 45.100 0.006 0.000 0.663 4085 G HN 0.037 nan 8.290 nan 0.000 0.493 4086 I N 1.070 121.616 120.570 -0.039 0.000 2.533 4086 I HA 0.399 4.569 4.170 -0.000 0.000 0.284 4086 I C 1.276 177.282 176.117 -0.186 0.000 1.109 4086 I CA 0.264 61.446 61.300 -0.197 0.000 1.412 4086 I CB 1.286 39.078 38.000 -0.347 0.000 1.396 4086 I HN 0.046 nan 8.210 nan 0.000 0.543 4087 R N 2.622 122.984 120.500 -0.231 0.000 2.509 4087 R HA 0.209 4.548 4.340 -0.000 0.000 0.297 4087 R C -0.460 175.778 176.300 -0.103 0.000 0.951 4087 R CA 0.151 56.212 56.100 -0.066 0.000 1.103 4087 R CB 0.506 30.801 30.300 -0.008 0.000 1.283 4087 R HN 0.552 nan 8.270 nan 0.000 0.534 4088 T N 0.379 114.695 114.554 -0.397 0.000 2.937 4088 T HA 0.522 4.872 4.350 -0.000 0.000 0.297 4088 T C -1.216 173.169 174.700 -0.525 0.000 0.991 4088 T CA -0.436 61.514 62.100 -0.249 0.000 0.990 4088 T CB 1.185 69.971 68.868 -0.137 0.000 0.991 4088 T HN -0.155 nan 8.240 nan 0.000 0.440 4089 F N 2.564 122.509 119.950 -0.009 0.000 2.493 4089 F HA 0.585 5.112 4.527 -0.000 0.000 0.329 4089 F C -0.217 175.576 175.800 -0.011 0.000 1.126 4089 F CA -1.215 56.779 58.000 -0.009 0.000 0.937 4089 F CB 1.312 40.303 39.000 -0.016 0.000 1.146 4089 F HN 0.238 nan 8.300 nan 0.000 0.442 4090 L N 4.272 125.569 121.223 0.123 0.000 2.294 4090 L HA 0.520 4.859 4.340 -0.000 0.000 0.283 4090 L C -0.020 176.895 176.870 0.074 0.000 1.015 4090 L CA -0.670 54.213 54.840 0.071 0.000 0.831 4090 L CB 1.665 43.736 42.059 0.021 0.000 1.217 4090 L HN 0.627 nan 8.230 nan 0.000 0.420 4091 R N 3.515 124.054 120.500 0.065 0.000 2.349 4091 R HA 0.536 4.875 4.340 -0.000 0.000 0.299 4091 R C -1.062 175.254 176.300 0.026 0.000 1.027 4091 R CA -0.559 55.571 56.100 0.050 0.000 0.958 4091 R CB 1.367 31.690 30.300 0.040 0.000 1.047 4091 R HN 0.521 nan 8.270 nan 0.000 0.468 4092 I N 4.043 124.627 120.570 0.024 0.000 2.410 4092 I HA 0.583 4.753 4.170 -0.000 0.000 0.286 4092 I C -0.672 175.453 176.117 0.013 0.000 1.009 4092 I CA -0.106 61.201 61.300 0.011 0.000 1.111 4092 I CB 1.665 39.668 38.000 0.005 0.000 1.262 4092 I HN 0.786 nan 8.210 nan 0.000 0.443 4093 G N 4.100 112.907 108.800 0.011 0.000 3.086 4093 G HA2 0.725 4.685 3.960 -0.000 0.000 0.282 4093 G HA3 0.725 4.685 3.960 -0.000 0.000 0.282 4093 G C -1.187 173.723 174.900 0.017 0.000 1.343 4093 G CA -0.296 44.813 45.100 0.015 0.000 0.895 4093 G HN 0.606 nan 8.290 nan 0.000 0.557 4094 T N -2.779 111.789 114.554 0.023 0.000 2.863 4094 T HA 0.722 5.071 4.350 -0.000 0.000 0.285 4094 T C -0.408 174.311 174.700 0.032 0.000 1.009 4094 T CA -0.541 61.576 62.100 0.029 0.000 0.989 4094 T CB 2.032 70.920 68.868 0.034 0.000 1.004 4094 T HN 0.782 nan 8.240 nan 0.000 0.455 4095 T N 0.124 114.694 114.554 0.027 0.000 2.778 4095 T HA 0.766 5.116 4.350 -0.000 0.000 0.293 4095 T C -0.788 173.919 174.700 0.013 0.000 1.144 4095 T CA -0.448 61.664 62.100 0.020 0.000 1.010 4095 T CB 1.453 70.327 68.868 0.010 0.000 1.325 4095 T HN 1.167 nan 8.240 nan 0.000 0.515 4096 G N 1.018 109.823 108.800 0.009 0.000 2.644 4096 G HA2 0.650 4.610 3.960 -0.000 0.000 0.300 4096 G HA3 0.650 4.610 3.960 -0.000 0.000 0.300 4096 G C -0.252 174.645 174.900 -0.006 0.000 1.395 4096 G CA -0.194 44.907 45.100 0.002 0.000 0.964 4096 G HN 0.926 nan 8.290 nan 0.000 0.511 4097 A N 2.450 125.247 122.820 -0.038 0.000 2.477 4097 A HA 0.488 4.808 4.320 -0.000 0.000 0.246 4097 A C 0.998 178.530 177.584 -0.087 0.000 1.078 4097 A CA -0.242 51.741 52.037 -0.091 0.000 0.770 4097 A CB 0.329 19.256 19.000 -0.122 0.000 1.011 4097 A HN 0.699 nan 8.150 nan 0.000 0.494 4098 I N 0.155 120.646 120.570 -0.133 0.000 3.526 4098 I HA -0.009 4.160 4.170 -0.000 0.000 0.294 4098 I C 0.530 176.577 176.117 -0.118 0.000 1.229 4098 I CA 0.275 61.511 61.300 -0.105 0.000 1.408 4098 I CB 0.045 37.949 38.000 -0.159 0.000 1.127 4098 I HN 0.583 nan 8.210 nan 0.000 0.439 4099 Q N 1.384 121.059 119.800 -0.209 0.000 2.293 4099 Q HA 0.163 4.503 4.340 -0.000 0.000 0.251 4099 Q C -1.704 174.133 176.000 -0.272 0.000 0.930 4099 Q CA -1.683 53.960 55.803 -0.267 0.000 0.893 4099 Q CB 0.780 29.211 28.738 -0.512 0.000 1.215 4099 Q HN 0.002 nan 8.270 nan 0.000 0.425 4100 P HA -0.152 nan 4.420 nan 0.000 0.220 4100 P C 0.644 177.907 177.300 -0.062 0.000 1.148 4100 P CA 1.460 64.518 63.100 -0.069 0.000 0.803 4100 P CB 0.112 31.813 31.700 0.002 0.000 0.782 4101 H N -2.223 116.815 119.070 -0.053 0.000 2.548 4101 H HA 0.197 4.753 4.556 -0.000 0.000 0.268 4101 H C 0.558 175.835 175.328 -0.084 0.000 0.975 4101 H CA -0.156 55.863 56.048 -0.049 0.000 1.195 4101 H CB -1.063 28.677 29.762 -0.037 0.000 1.397 4101 H HN 0.048 nan 8.280 nan 0.000 0.572 4102 I N 2.801 123.103 120.570 -0.445 0.000 2.312 4102 I HA 0.105 4.275 4.170 -0.000 0.000 0.291 4102 I C -0.330 175.730 176.117 -0.095 0.000 1.031 4102 I CA -0.500 60.612 61.300 -0.313 0.000 1.293 4102 I CB 0.532 38.248 38.000 -0.474 0.000 1.403 4102 I HN 0.297 nan 8.210 nan 0.000 0.484 4103 N N 5.394 124.110 118.700 0.026 0.000 2.489 4103 N HA 0.319 5.059 4.740 -0.000 0.000 0.284 4103 N C -0.403 175.132 175.510 0.041 0.000 1.158 4103 N CA -0.642 52.429 53.050 0.035 0.000 0.965 4103 N CB 1.819 40.342 38.487 0.061 0.000 1.195 4103 N HN 0.156 nan 8.380 nan 0.000 0.506 4104 V N 0.783 120.716 119.914 0.030 0.000 2.617 4104 V HA 0.193 4.313 4.120 -0.000 0.000 0.304 4104 V C 1.527 177.651 176.094 0.050 0.000 1.040 4104 V CA 1.606 63.926 62.300 0.034 0.000 1.149 4104 V CB 0.110 31.949 31.823 0.026 0.000 0.914 4104 V HN 1.072 nan 8.190 nan 0.000 0.487 4105 G N 3.958 112.795 108.800 0.062 0.000 2.232 4105 G HA2 -0.189 3.770 3.960 -0.000 0.000 0.226 4105 G HA3 -0.189 3.770 3.960 -0.000 0.000 0.226 4105 G C -0.065 174.914 174.900 0.131 0.000 0.996 4105 G CA 0.031 45.184 45.100 0.088 0.000 0.626 4105 G HN 0.693 nan 8.290 nan 0.000 0.509 4106 D N 0.568 121.036 120.400 0.113 0.000 2.414 4106 D HA 0.459 5.098 4.640 -0.000 0.000 0.242 4106 D C 0.585 176.945 176.300 0.099 0.000 1.129 4106 D CA 0.134 54.214 54.000 0.133 0.000 0.885 4106 D CB 1.627 42.542 40.800 0.193 0.000 1.198 4106 D HN 0.222 nan 8.370 nan 0.000 0.437 4107 V N 3.525 123.472 119.914 0.055 0.000 2.439 4107 V HA 0.331 4.451 4.120 -0.000 0.000 0.282 4107 V C 0.093 176.207 176.094 0.033 0.000 1.039 4107 V CA -0.642 61.657 62.300 -0.003 0.000 0.913 4107 V CB 0.988 32.742 31.823 -0.115 0.000 0.983 4107 V HN 0.315 nan 8.190 nan 0.000 0.460 4108 L N 5.543 126.783 121.223 0.028 0.000 2.343 4108 L HA 0.573 4.912 4.340 -0.000 0.000 0.278 4108 L C -0.602 176.273 176.870 0.008 0.000 0.996 4108 L CA -0.685 54.180 54.840 0.041 0.000 0.831 4108 L CB 1.887 43.967 42.059 0.034 0.000 1.232 4108 L HN 0.331 nan 8.230 nan 0.000 0.413 4109 V N 1.935 121.852 119.914 0.005 0.000 2.481 4109 V HA 0.343 4.463 4.120 -0.000 0.000 0.286 4109 V C 0.388 176.478 176.094 -0.007 0.000 1.042 4109 V CA -0.259 62.033 62.300 -0.013 0.000 0.928 4109 V CB 1.807 33.613 31.823 -0.029 0.000 0.986 4109 V HN 0.721 nan 8.190 nan 0.000 0.462 4110 T N 3.168 117.714 114.554 -0.013 0.000 2.767 4110 T HA 0.261 4.610 4.350 -0.000 0.000 0.284 4110 T C 1.204 175.897 174.700 -0.011 0.000 0.973 4110 T CA 0.107 62.198 62.100 -0.015 0.000 0.996 4110 T CB 1.395 70.251 68.868 -0.019 0.000 0.927 4110 T HN 0.967 nan 8.240 nan 0.000 0.456 4111 T N 0.667 115.217 114.554 -0.007 0.000 2.852 4111 T HA 0.490 4.840 4.350 -0.000 0.000 0.256 4111 T C 0.736 175.439 174.700 0.004 0.000 1.038 4111 T CA 0.319 62.422 62.100 0.006 0.000 1.141 4111 T CB 0.131 69.008 68.868 0.015 0.000 0.869 4111 T HN 0.780 nan 8.240 nan 0.000 0.439 4112 A N 0.624 123.437 122.820 -0.011 0.000 2.608 4112 A HA 0.684 5.004 4.320 -0.000 0.000 0.292 4112 A C -0.801 176.760 177.584 -0.039 0.000 1.066 4112 A CA -0.598 51.428 52.037 -0.017 0.000 0.676 4112 A CB 1.195 20.182 19.000 -0.021 0.000 1.277 4112 A HN 0.760 nan 8.150 nan 0.000 0.413 4113 S N -0.318 115.356 115.700 -0.043 0.000 2.568 4113 S HA 0.724 5.194 4.470 -0.000 0.000 0.293 4113 S C -0.538 174.001 174.600 -0.102 0.000 1.089 4113 S CA -0.763 57.389 58.200 -0.081 0.000 0.945 4113 S CB 1.284 64.442 63.200 -0.069 0.000 1.077 4113 S HN 1.301 nan 8.310 nan 0.000 0.485 4114 V N 2.250 122.048 119.914 -0.192 0.000 2.479 4114 V HA 0.198 4.318 4.120 -0.000 0.000 0.281 4114 V C 0.683 176.690 176.094 -0.145 0.000 1.031 4114 V CA -0.138 62.012 62.300 -0.249 0.000 1.038 4114 V CB -0.294 31.171 31.823 -0.597 0.000 0.981 4114 V HN 0.788 nan 8.190 nan 0.000 0.478 4115 R N 5.511 125.980 120.500 -0.052 0.000 2.612 4115 R HA 0.302 4.641 4.340 -0.000 0.000 0.273 4115 R C 0.061 176.397 176.300 0.060 0.000 1.376 4115 R CA -0.095 56.016 56.100 0.017 0.000 1.171 4115 R CB 0.042 30.377 30.300 0.059 0.000 1.151 4115 R HN 0.669 nan 8.270 nan 0.000 0.560 4116 L N 2.272 123.536 121.223 0.068 0.000 2.928 4116 L HA 0.139 4.479 4.340 -0.000 0.000 0.246 4116 L C 0.201 177.155 176.870 0.139 0.000 1.239 4116 L CA -0.291 54.652 54.840 0.171 0.000 1.035 4116 L CB -0.529 41.668 42.059 0.231 0.000 1.360 4116 L HN 0.541 nan 8.230 nan 0.000 0.529 4117 D N -1.269 119.188 120.400 0.094 0.000 2.616 4117 D HA 0.368 5.008 4.640 -0.000 0.000 0.260 4117 D C 0.769 177.114 176.300 0.075 0.000 1.158 4117 D CA -0.286 53.756 54.000 0.070 0.000 1.085 4117 D CB 1.688 42.514 40.800 0.043 0.000 1.222 4117 D HN -0.085 nan 8.370 nan 0.000 0.626 4118 G N -1.517 107.307 108.800 0.040 0.000 2.707 4118 G HA2 0.271 4.231 3.960 -0.000 0.000 0.198 4118 G HA3 0.271 4.231 3.960 -0.000 0.000 0.198 4118 G C 1.265 176.140 174.900 -0.042 0.000 1.065 4118 G CA 0.601 45.720 45.100 0.032 0.000 0.763 4118 G HN 0.614 nan 8.290 nan 0.000 0.625 4119 A N 1.951 124.707 122.820 -0.107 0.000 1.940 4119 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 4119 A C 2.690 180.348 177.584 0.124 0.000 1.176 4119 A CA 2.662 54.601 52.037 -0.164 0.000 0.631 4119 A CB -0.796 18.191 19.000 -0.023 0.000 0.814 4119 A HN 0.833 nan 8.150 nan 0.000 0.446 4120 S N -0.075 115.723 115.700 0.163 0.000 2.383 4120 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 4120 S C 1.596 176.344 174.600 0.246 0.000 1.030 4120 S CA 1.489 59.833 58.200 0.238 0.000 1.002 4120 S CB -0.544 62.741 63.200 0.142 0.000 0.829 4120 S HN 0.274 nan 8.310 nan 0.000 0.467 4121 L N 1.746 123.086 121.223 0.195 0.000 2.450 4121 L HA 0.013 4.352 4.340 -0.000 0.000 0.224 4121 L C 1.920 178.889 176.870 0.166 0.000 1.149 4121 L CA 1.470 56.417 54.840 0.179 0.000 0.816 4121 L CB -1.812 40.356 42.059 0.182 0.000 0.932 4121 L HN 0.585 nan 8.230 nan 0.000 0.449 4122 H N -2.610 116.393 119.070 -0.111 0.000 2.533 4122 H HA 0.055 4.611 4.556 -0.001 0.000 0.271 4122 H C 1.073 175.961 175.328 -0.734 0.000 1.000 4122 H CA 0.217 56.024 56.048 -0.401 0.000 1.149 4122 H CB 0.437 29.891 29.762 -0.514 0.000 1.375 4122 H HN 0.272 nan 8.280 nan 0.000 0.582 4123 F N -0.563 119.400 119.950 0.022 0.000 2.815 4123 F HA 0.430 4.957 4.527 -0.001 0.000 0.328 4123 F C 0.699 176.399 175.800 -0.166 0.000 0.982 4123 F CA -0.109 57.844 58.000 -0.078 0.000 1.154 4123 F CB 1.119 40.056 39.000 -0.105 0.000 0.980 4123 F HN -0.028 nan 8.300 nan 0.000 0.603 4124 A N 0.606 123.440 122.820 0.023 0.000 2.604 4124 A HA 0.641 4.961 4.320 -0.000 0.000 0.295 4124 A C -2.790 174.811 177.584 0.029 0.000 1.067 4124 A CA -1.408 50.577 52.037 -0.087 0.000 0.683 4124 A CB 0.712 19.476 19.000 -0.394 0.000 1.281 4124 A HN -0.167 nan 8.150 nan 0.000 0.407 4125 P HA 0.090 nan 4.420 nan 0.000 0.271 4125 P C 0.667 178.045 177.300 0.130 0.000 1.244 4125 P CA -0.157 62.992 63.100 0.081 0.000 0.793 4125 P CB 0.444 32.191 31.700 0.077 0.000 0.984 4126 M N 0.798 120.464 119.600 0.110 0.000 2.549 4126 M HA -0.119 4.360 4.480 -0.000 0.000 0.260 4126 M C 1.488 177.862 176.300 0.123 0.000 1.076 4126 M CA 1.488 56.859 55.300 0.117 0.000 1.090 4126 M CB -1.000 31.655 32.600 0.091 0.000 1.418 4126 M HN 0.270 nan 8.290 nan 0.000 0.486 4127 E N -1.010 119.265 120.200 0.124 0.000 2.435 4127 E HA -0.067 4.283 4.350 -0.000 0.000 0.195 4127 E C 0.289 176.960 176.600 0.118 0.000 1.029 4127 E CA -0.016 56.444 56.400 0.100 0.000 0.865 4127 E CB -0.844 28.902 29.700 0.077 0.000 0.833 4127 E HN 0.481 nan 8.360 nan 0.000 0.510 4128 F N 4.974 124.945 119.950 0.035 0.000 2.495 4128 F HA 0.186 4.713 4.527 -0.000 0.000 0.365 4128 F C -1.979 173.839 175.800 0.029 0.000 1.090 4128 F CA -2.479 55.541 58.000 0.034 0.000 1.235 4128 F CB 0.651 39.677 39.000 0.044 0.000 1.119 4128 F HN -0.190 nan 8.300 nan 0.000 0.562 4129 P HA 0.138 nan 4.420 nan 0.000 0.276 4129 P C -1.193 176.095 177.300 -0.021 0.000 1.235 4129 P CA -0.374 62.611 63.100 -0.192 0.000 0.772 4129 P CB 1.273 32.798 31.700 -0.292 0.000 0.871 4130 A N 4.104 126.963 122.820 0.065 0.000 3.118 4130 A HA 0.236 4.556 4.320 -0.000 0.000 0.256 4130 A C 0.331 177.939 177.584 0.041 0.000 1.667 4130 A CA -0.424 51.675 52.037 0.102 0.000 1.338 4130 A CB -0.934 18.104 19.000 0.065 0.000 1.127 4130 A HN 0.477 nan 8.150 nan 0.000 0.634 4131 V N 1.578 121.507 119.914 0.026 0.000 2.465 4131 V HA 0.636 4.756 4.120 -0.000 0.000 0.279 4131 V C 0.725 176.844 176.094 0.041 0.000 1.045 4131 V CA -0.138 62.167 62.300 0.008 0.000 0.938 4131 V CB 1.029 32.828 31.823 -0.040 0.000 0.986 4131 V HN 0.852 nan 8.190 nan 0.000 0.467 4132 A N 4.544 127.385 122.820 0.036 0.000 2.327 4132 A HA 0.364 4.684 4.320 -0.000 0.000 0.255 4132 A C 0.103 177.728 177.584 0.068 0.000 1.099 4132 A CA -0.108 51.955 52.037 0.044 0.000 0.801 4132 A CB 0.129 19.143 19.000 0.024 0.000 1.062 4132 A HN 1.041 nan 8.150 nan 0.000 0.496 4133 D N -0.629 119.814 120.400 0.071 0.000 2.350 4133 D HA 0.192 4.831 4.640 -0.000 0.000 0.249 4133 D C 0.641 177.005 176.300 0.108 0.000 1.119 4133 D CA -0.240 53.819 54.000 0.098 0.000 0.886 4133 D CB 0.201 41.053 40.800 0.086 0.000 1.195 4133 D HN 0.355 nan 8.370 nan 0.000 0.437 4134 F N 4.013 123.969 119.950 0.010 0.000 2.095 4134 F HA -0.159 4.368 4.527 -0.001 0.000 0.298 4134 F C 2.103 177.905 175.800 0.004 0.000 1.104 4134 F CA 1.967 59.969 58.000 0.004 0.000 1.232 4134 F CB -0.441 38.560 39.000 0.001 0.000 0.987 4134 F HN 0.525 nan 8.300 nan 0.000 0.475 4135 A N -0.835 122.001 122.820 0.027 0.000 1.933 4135 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 4135 A C 2.339 179.853 177.584 -0.117 0.000 1.175 4135 A CA 1.741 53.737 52.037 -0.069 0.000 0.628 4135 A CB -1.633 17.389 19.000 0.036 0.000 0.814 4135 A HN 0.566 nan 8.150 nan 0.000 0.444 4136 C N -1.133 118.128 119.300 -0.064 0.000 2.446 4136 C HA -0.054 4.406 4.460 -0.000 0.000 0.277 4136 C C 3.001 177.932 174.990 -0.099 0.000 1.275 4136 C CA 1.431 60.414 59.018 -0.057 0.000 1.727 4136 C CB -1.478 26.257 27.740 -0.008 0.000 2.010 4136 C HN 0.642 nan 8.230 nan 0.000 0.486 4137 T N 0.746 115.219 114.554 -0.135 0.000 2.788 4137 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 4137 T C 1.794 176.362 174.700 -0.220 0.000 1.044 4137 T CA 2.084 64.091 62.100 -0.154 0.000 1.139 4137 T CB -0.507 68.272 68.868 -0.148 0.000 0.867 4137 T HN 0.590 nan 8.240 nan 0.000 0.454 4138 T N 2.163 116.503 114.554 -0.358 0.000 2.643 4138 T HA -0.054 4.296 4.350 -0.000 0.000 0.264 4138 T C 2.458 177.045 174.700 -0.188 0.000 1.045 4138 T CA 1.289 63.182 62.100 -0.346 0.000 1.155 4138 T CB -0.682 67.898 68.868 -0.481 0.000 0.863 4138 T HN 0.437 nan 8.240 nan 0.000 0.420 4139 A N 1.191 123.921 122.820 -0.151 0.000 1.908 4139 A HA -0.050 4.270 4.320 -0.000 0.000 0.218 4139 A C 2.344 179.877 177.584 -0.086 0.000 1.181 4139 A CA 1.395 53.373 52.037 -0.097 0.000 0.627 4139 A CB -0.988 17.967 19.000 -0.075 0.000 0.818 4139 A HN 0.482 nan 8.150 nan 0.000 0.445 4140 L N -0.679 120.491 121.223 -0.089 0.000 2.042 4140 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 4140 L C 2.528 179.349 176.870 -0.081 0.000 1.076 4140 L CA 1.227 56.022 54.840 -0.076 0.000 0.749 4140 L CB -0.532 41.486 42.059 -0.067 0.000 0.893 4140 L HN 0.264 nan 8.230 nan 0.000 0.432 4141 V N -0.725 119.134 119.914 -0.092 0.000 2.427 4141 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 4141 V C 2.504 178.552 176.094 -0.078 0.000 1.051 4141 V CA 1.441 63.690 62.300 -0.085 0.000 1.048 4141 V CB -0.418 31.351 31.823 -0.091 0.000 0.666 4141 V HN 0.402 nan 8.190 nan 0.000 0.456 4142 E N 0.511 120.663 120.200 -0.079 0.000 2.072 4142 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 4142 E C 2.368 178.934 176.600 -0.057 0.000 0.985 4142 E CA 1.443 57.805 56.400 -0.064 0.000 0.801 4142 E CB -0.525 29.138 29.700 -0.062 0.000 0.750 4142 E HN 0.554 nan 8.360 nan 0.000 0.452 4143 A N 1.394 124.177 122.820 -0.061 0.000 1.972 4143 A HA -0.065 4.254 4.320 -0.000 0.000 0.219 4143 A C 2.378 179.922 177.584 -0.066 0.000 1.169 4143 A CA 1.819 53.822 52.037 -0.056 0.000 0.635 4143 A CB -0.436 18.530 19.000 -0.057 0.000 0.810 4143 A HN 0.251 nan 8.150 nan 0.000 0.446 4144 A N -0.074 122.698 122.820 -0.080 0.000 1.969 4144 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 4144 A C 2.078 179.617 177.584 -0.076 0.000 1.169 4144 A CA 1.645 53.621 52.037 -0.100 0.000 0.635 4144 A CB -0.335 18.601 19.000 -0.107 0.000 0.810 4144 A HN 0.563 nan 8.150 nan 0.000 0.445 4145 K N -0.132 120.232 120.400 -0.059 0.000 2.057 4145 K HA -0.042 4.277 4.320 -0.000 0.000 0.206 4145 K C 2.343 178.925 176.600 -0.030 0.000 1.050 4145 K CA 1.370 57.632 56.287 -0.043 0.000 0.935 4145 K CB -0.198 32.278 32.500 -0.039 0.000 0.715 4145 K HN 0.397 nan 8.250 nan 0.000 0.439 4146 S N 1.374 117.056 115.700 -0.031 0.000 2.344 4146 S HA -0.103 4.366 4.470 -0.000 0.000 0.217 4146 S C 1.942 176.536 174.600 -0.009 0.000 1.033 4146 S CA 1.096 59.284 58.200 -0.019 0.000 1.017 4146 S CB -0.177 63.010 63.200 -0.022 0.000 0.941 4146 S HN 0.146 nan 8.310 nan 0.000 0.430 4147 I N 1.170 121.731 120.570 -0.015 0.000 2.361 4147 I HA 0.010 4.180 4.170 -0.000 0.000 0.251 4147 I C 1.429 177.575 176.117 0.048 0.000 1.133 4147 I CA 1.038 62.346 61.300 0.013 0.000 1.413 4147 I CB -2.255 35.737 38.000 -0.013 0.000 1.073 4147 I HN 0.462 nan 8.210 nan 0.000 0.424 4148 G N 1.352 110.160 108.800 0.014 0.000 3.445 4148 G HA2 0.216 4.176 3.960 -0.000 0.000 0.680 4148 G HA3 0.216 4.176 3.960 -0.000 0.000 0.680 4148 G C -0.368 174.586 174.900 0.090 0.000 0.972 4148 G CA -0.141 44.982 45.100 0.038 0.000 0.798 4148 G HN 0.921 nan 8.290 nan 0.000 0.461 4149 A N 1.655 124.487 122.820 0.021 0.000 2.597 4149 A HA 1.017 5.336 4.320 -0.000 0.000 0.292 4149 A C 0.153 177.730 177.584 -0.012 0.000 1.057 4149 A CA 0.399 52.463 52.037 0.046 0.000 0.674 4149 A CB 0.860 19.727 19.000 -0.221 0.000 1.278 4149 A HN 2.467 nan 8.150 nan 0.000 0.416 4150 T N 0.572 115.136 114.554 0.017 0.000 2.743 4150 T HA 0.541 4.890 4.350 -0.000 0.000 0.290 4150 T C 0.149 174.764 174.700 -0.141 0.000 0.908 4150 T CA 0.319 62.383 62.100 -0.060 0.000 1.092 4150 T CB -0.331 68.543 68.868 0.010 0.000 0.882 4150 T HN 0.681 nan 8.240 nan 0.000 0.531 4151 T N 4.179 118.586 114.554 -0.245 0.000 2.925 4151 T HA 0.468 4.818 4.350 -0.000 0.000 0.285 4151 T C -0.600 173.832 174.700 -0.447 0.000 1.021 4151 T CA -0.757 61.203 62.100 -0.234 0.000 1.042 4151 T CB 0.881 69.664 68.868 -0.141 0.000 1.037 4151 T HN 0.714 nan 8.240 nan 0.000 0.481 4152 H N 0.438 119.514 119.070 0.011 0.000 2.877 4152 H HA 0.447 5.003 4.556 -0.000 0.000 0.347 4152 H C -1.302 174.031 175.328 0.008 0.000 1.042 4152 H CA -0.452 55.615 56.048 0.031 0.000 1.276 4152 H CB 1.765 31.571 29.762 0.072 0.000 1.681 4152 H HN 0.279 nan 8.280 nan 0.000 0.521 4153 V N 2.621 122.599 119.914 0.107 0.000 2.357 4153 V HA 0.730 4.849 4.120 -0.000 0.000 0.284 4153 V C 0.548 176.674 176.094 0.053 0.000 1.018 4153 V CA -0.222 62.108 62.300 0.051 0.000 0.841 4153 V CB 1.260 33.092 31.823 0.015 0.000 0.991 4153 V HN 1.033 nan 8.190 nan 0.000 0.437 4154 G N 3.212 112.032 108.800 0.032 0.000 2.510 4154 G HA2 0.487 4.446 3.960 -0.000 0.000 0.277 4154 G HA3 0.487 4.446 3.960 -0.000 0.000 0.277 4154 G C -1.426 173.468 174.900 -0.010 0.000 1.223 4154 G CA -0.451 44.660 45.100 0.018 0.000 0.887 4154 G HN 0.441 nan 8.290 nan 0.000 0.485 4155 V N 1.370 121.267 119.914 -0.028 0.000 2.465 4155 V HA 0.624 4.744 4.120 -0.000 0.000 0.279 4155 V C 0.663 176.694 176.094 -0.105 0.000 1.045 4155 V CA 0.298 62.561 62.300 -0.062 0.000 0.938 4155 V CB 0.920 32.704 31.823 -0.065 0.000 0.986 4155 V HN 1.121 nan 8.190 nan 0.000 0.467 4156 T N 2.124 116.604 114.554 -0.123 0.000 2.887 4156 T HA 0.788 5.138 4.350 -0.000 0.000 0.288 4156 T C -0.388 174.180 174.700 -0.220 0.000 1.021 4156 T CA -0.520 61.483 62.100 -0.161 0.000 1.000 4156 T CB 1.872 70.681 68.868 -0.099 0.000 1.034 4156 T HN 0.970 nan 8.240 nan 0.000 0.467 4157 A N 2.237 124.875 122.820 -0.304 0.000 2.260 4157 A HA 0.608 4.928 4.320 -0.000 0.000 0.312 4157 A C 0.475 178.024 177.584 -0.058 0.000 1.321 4157 A CA -0.650 51.193 52.037 -0.325 0.000 0.928 4157 A CB 0.194 18.820 19.000 -0.623 0.000 1.158 4157 A HN 0.894 nan 8.150 nan 0.000 0.542 4158 S N 2.515 118.179 115.700 -0.060 0.000 2.399 4158 S HA 0.415 4.885 4.470 -0.000 0.000 0.301 4158 S C 0.258 174.865 174.600 0.011 0.000 1.093 4158 S CA -0.228 57.968 58.200 -0.007 0.000 1.077 4158 S CB -0.029 63.161 63.200 -0.017 0.000 0.980 4158 S HN 0.919 nan 8.310 nan 0.000 0.494 4159 S N 3.398 119.099 115.700 0.001 0.000 2.525 4159 S HA 0.320 4.790 4.470 -0.000 0.000 0.290 4159 S C 0.535 175.107 174.600 -0.046 0.000 1.152 4159 S CA -0.645 57.526 58.200 -0.048 0.000 1.072 4159 S CB 1.124 64.205 63.200 -0.199 0.000 1.027 4159 S HN 0.721 nan 8.310 nan 0.000 0.500 4160 D N 1.921 122.307 120.400 -0.022 0.000 2.363 4160 D HA 0.120 4.760 4.640 -0.000 0.000 0.226 4160 D C 0.601 176.893 176.300 -0.015 0.000 1.020 4160 D CA 0.759 54.758 54.000 -0.002 0.000 0.892 4160 D CB 0.193 41.012 40.800 0.032 0.000 0.900 4160 D HN 0.716 nan 8.370 nan 0.000 0.531 4161 T N -4.142 110.370 114.554 -0.070 0.000 2.903 4161 T HA 0.270 4.619 4.350 -0.000 0.000 0.299 4161 T C 0.320 174.964 174.700 -0.094 0.000 1.093 4161 T CA -0.875 61.201 62.100 -0.040 0.000 1.002 4161 T CB 1.071 69.908 68.868 -0.051 0.000 1.127 4161 T HN -0.125 nan 8.240 nan 0.000 0.488 4162 F N 0.324 120.157 119.950 -0.196 0.000 2.473 4162 F HA 0.242 4.769 4.527 -0.000 0.000 0.294 4162 F C 0.868 176.338 175.800 -0.551 0.000 1.103 4162 F CA 0.603 58.365 58.000 -0.396 0.000 1.442 4162 F CB -0.008 38.708 39.000 -0.474 0.000 1.097 4162 F HN 0.681 nan 8.300 nan 0.000 0.547 4163 Y N 0.584 120.857 120.300 -0.044 0.000 2.331 4163 Y HA 0.198 4.748 4.550 -0.000 0.000 0.282 4163 Y C -0.477 175.247 175.900 -0.293 0.000 1.140 4163 Y CA 0.400 58.415 58.100 -0.141 0.000 1.198 4163 Y CB -1.964 36.504 38.460 0.013 0.000 1.159 4163 Y HN -0.198 nan 8.280 nan 0.000 0.512 4164 P HA -0.091 nan 4.420 nan 0.000 0.217 4164 P C 1.556 178.539 177.300 -0.528 0.000 1.150 4164 P CA 2.193 65.161 63.100 -0.220 0.000 0.832 4164 P CB -0.121 31.528 31.700 -0.086 0.000 0.787 4165 G N -0.106 108.270 108.800 -0.707 0.000 2.509 4165 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 4165 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 4165 G C 1.379 175.731 174.900 -0.913 0.000 1.124 4165 G CA 0.297 44.671 45.100 -1.209 0.000 0.776 4165 G HN 0.383 nan 8.290 nan 0.000 0.547 4166 Q N -0.552 118.748 119.800 -0.833 0.000 2.175 4166 Q HA 0.205 4.545 4.340 -0.000 0.000 0.225 4166 Q C -0.077 175.596 176.000 -0.545 0.000 0.837 4166 Q CA -0.286 54.819 55.803 -1.163 0.000 1.032 4166 Q CB 0.488 28.473 28.738 -1.256 0.000 1.137 4166 Q HN 0.615 nan 8.270 nan 0.000 0.483 4167 E N 1.721 121.701 120.200 -0.366 0.000 2.183 4167 E HA -0.253 4.097 4.350 -0.000 0.000 0.196 4167 E C -0.953 175.463 176.600 -0.307 0.000 1.364 4167 E CA 0.190 56.436 56.400 -0.256 0.000 0.700 4167 E CB -0.289 29.409 29.700 -0.003 0.000 1.106 4167 E HN 0.296 nan 8.360 nan 0.000 0.347 4168 R N 0.384 120.684 120.500 -0.334 0.000 2.368 4168 R HA 0.233 4.573 4.340 -0.000 0.000 0.302 4168 R C 0.074 176.217 176.300 -0.262 0.000 1.002 4168 R CA -0.279 55.720 56.100 -0.169 0.000 0.929 4168 R CB 0.571 30.850 30.300 -0.035 0.000 1.073 4168 R HN 0.256 nan 8.270 nan 0.000 0.464 4169 Y N -0.415 119.927 120.300 0.070 0.000 2.467 4169 Y HA 0.107 4.657 4.550 -0.000 0.000 0.250 4169 Y C 0.237 176.176 175.900 0.064 0.000 1.155 4169 Y CA -0.259 57.876 58.100 0.058 0.000 1.249 4169 Y CB 0.687 39.169 38.460 0.036 0.000 1.146 4169 Y HN 0.472 nan 8.280 nan 0.000 0.524 4170 D N 1.415 121.938 120.400 0.205 0.000 2.982 4170 D HA 0.040 4.680 4.640 -0.000 0.000 0.238 4170 D C 0.563 176.936 176.300 0.121 0.000 1.168 4170 D CA 0.344 54.442 54.000 0.163 0.000 0.947 4170 D CB -0.292 40.617 40.800 0.180 0.000 1.147 4170 D HN 0.272 nan 8.370 nan 0.000 0.450 4171 T N -3.937 110.661 114.554 0.073 0.000 2.905 4171 T HA 0.208 4.558 4.350 -0.000 0.000 0.283 4171 T C 1.077 175.795 174.700 0.030 0.000 1.031 4171 T CA -0.865 61.224 62.100 -0.019 0.000 1.002 4171 T CB 1.006 69.841 68.868 -0.055 0.000 1.200 4171 T HN 0.101 nan 8.240 nan 0.000 0.560 4172 Y N 1.046 121.280 120.300 -0.110 0.000 2.224 4172 Y HA -0.087 4.463 4.550 -0.000 0.000 0.289 4172 Y C 2.594 178.476 175.900 -0.031 0.000 1.146 4172 Y CA 2.137 60.196 58.100 -0.068 0.000 1.182 4172 Y CB -0.124 38.284 38.460 -0.087 0.000 0.983 4172 Y HN 0.732 nan 8.280 nan 0.000 0.524 4173 S N -1.441 114.206 115.700 -0.088 0.000 2.470 4173 S HA 0.215 4.684 4.470 -0.000 0.000 0.222 4173 S C 1.865 176.428 174.600 -0.063 0.000 1.024 4173 S CA 0.417 58.527 58.200 -0.150 0.000 0.931 4173 S CB -0.157 63.031 63.200 -0.020 0.000 0.791 4173 S HN 0.820 nan 8.310 nan 0.000 0.513 4174 G N 2.154 110.961 108.800 0.012 0.000 2.189 4174 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.267 4174 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.267 4174 G C 0.090 175.125 174.900 0.225 0.000 0.975 4174 G CA 0.584 45.749 45.100 0.109 0.000 0.644 4174 G HN 1.003 nan 8.290 nan 0.000 0.537 4175 R N -1.218 119.365 120.500 0.139 0.000 2.803 4175 R HA 0.819 5.159 4.340 -0.000 0.000 0.276 4175 R C -0.942 175.405 176.300 0.079 0.000 0.978 4175 R CA -0.960 55.246 56.100 0.177 0.000 0.939 4175 R CB 2.132 32.494 30.300 0.103 0.000 1.179 4175 R HN 0.232 nan 8.270 nan 0.000 0.472 4176 V N 2.456 122.434 119.914 0.107 0.000 2.628 4176 V HA 0.306 4.426 4.120 -0.000 0.000 0.306 4176 V C -0.023 176.136 176.094 0.108 0.000 1.045 4176 V CA -1.075 61.242 62.300 0.029 0.000 0.905 4176 V CB 1.835 33.606 31.823 -0.087 0.000 0.997 4176 V HN 0.687 nan 8.190 nan 0.000 0.436 4177 V N 5.351 125.343 119.914 0.131 0.000 2.999 4177 V HA 0.068 4.188 4.120 -0.000 0.000 0.307 4177 V C 1.827 177.978 176.094 0.094 0.000 1.084 4177 V CA 0.683 63.055 62.300 0.120 0.000 1.155 4177 V CB 0.897 32.810 31.823 0.150 0.000 0.975 4177 V HN 0.961 nan 8.190 nan 0.000 0.490 4178 R N 3.673 124.197 120.500 0.040 0.000 2.136 4178 R HA -0.213 4.126 4.340 -0.000 0.000 0.242 4178 R C 2.320 178.585 176.300 -0.058 0.000 1.131 4178 R CA 2.495 58.597 56.100 0.002 0.000 0.937 4178 R CB -0.399 29.892 30.300 -0.015 0.000 0.863 4178 R HN 0.808 nan 8.270 nan 0.000 0.435 4179 R N -0.376 120.034 120.500 -0.151 0.000 2.153 4179 R HA -0.190 4.150 4.340 -0.000 0.000 0.252 4179 R C 1.544 177.560 176.300 -0.473 0.000 1.158 4179 R CA 1.981 57.858 56.100 -0.371 0.000 0.975 4179 R CB -0.265 29.681 30.300 -0.591 0.000 0.871 4179 R HN 0.341 nan 8.270 nan 0.000 0.450 4180 F N 0.085 120.048 119.950 0.022 0.000 2.664 4180 F HA 0.243 4.770 4.527 -0.000 0.000 0.303 4180 F C 0.583 176.386 175.800 0.005 0.000 1.092 4180 F CA -0.355 57.656 58.000 0.018 0.000 1.305 4180 F CB 0.432 39.448 39.000 0.027 0.000 1.054 4180 F HN -0.327 nan 8.300 nan 0.000 0.565 4181 K N 0.579 121.057 120.400 0.130 0.000 2.412 4181 K HA 0.237 4.556 4.320 -0.000 0.000 0.281 4181 K C 1.205 177.851 176.600 0.076 0.000 1.027 4181 K CA 0.587 56.954 56.287 0.132 0.000 0.989 4181 K CB 0.555 33.112 32.500 0.095 0.000 0.935 4181 K HN 0.320 nan 8.250 nan 0.000 0.475 4182 G N 2.005 110.869 108.800 0.107 0.000 2.296 4182 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.282 4182 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.282 4182 G C 0.814 175.687 174.900 -0.045 0.000 1.014 4182 G CA 1.054 46.178 45.100 0.039 0.000 0.812 4182 G HN 0.706 nan 8.290 nan 0.000 0.508 4183 S N -1.401 114.280 115.700 -0.031 0.000 2.446 4183 S HA 0.113 4.583 4.470 -0.000 0.000 0.225 4183 S C 2.195 176.607 174.600 -0.314 0.000 1.016 4183 S CA 1.236 59.291 58.200 -0.242 0.000 0.943 4183 S CB -0.155 63.024 63.200 -0.034 0.000 0.786 4183 S HN 0.618 nan 8.310 nan 0.000 0.508 4184 M N 2.476 122.102 119.600 0.043 0.000 2.086 4184 M HA -0.142 4.338 4.480 -0.000 0.000 0.261 4184 M C 2.197 178.535 176.300 0.063 0.000 1.067 4184 M CA 2.135 57.548 55.300 0.189 0.000 1.116 4184 M CB -0.349 32.416 32.600 0.276 0.000 1.348 4184 M HN 0.549 nan 8.290 nan 0.000 0.407 4185 E N -0.761 119.447 120.200 0.013 0.000 2.347 4185 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 4185 E C 1.499 178.074 176.600 -0.041 0.000 1.008 4185 E CA 1.003 57.404 56.400 0.000 0.000 0.852 4185 E CB -0.372 29.329 29.700 0.003 0.000 0.783 4185 E HN 0.678 nan 8.360 nan 0.000 0.505 4186 E N 0.762 120.873 120.200 -0.148 0.000 2.046 4186 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 4186 E C 1.634 178.193 176.600 -0.070 0.000 0.982 4186 E CA 1.201 57.478 56.400 -0.205 0.000 0.800 4186 E CB -0.118 29.316 29.700 -0.444 0.000 0.756 4186 E HN 0.415 nan 8.360 nan 0.000 0.449 4187 W N 1.261 122.559 121.300 -0.003 0.000 2.358 4187 W HA -0.176 4.483 4.660 -0.000 0.000 0.303 4187 W C 2.556 179.032 176.519 -0.070 0.000 1.208 4187 W CA 0.320 57.635 57.345 -0.051 0.000 1.274 4187 W CB -0.121 29.265 29.460 -0.124 0.000 1.138 4187 W HN 0.185 nan 8.180 nan 0.000 0.515 4188 Q N 0.857 120.751 119.800 0.156 0.000 2.061 4188 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 4188 Q C 2.329 178.362 176.000 0.054 0.000 0.984 4188 Q CA 2.104 57.944 55.803 0.062 0.000 0.846 4188 Q CB -0.419 28.339 28.738 0.033 0.000 0.902 4188 Q HN 0.250 nan 8.270 nan 0.000 0.421 4189 A N -0.045 122.805 122.820 0.049 0.000 2.119 4189 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 4189 A C 1.663 179.279 177.584 0.055 0.000 1.153 4189 A CA 0.866 52.925 52.037 0.038 0.000 0.692 4189 A CB -0.216 18.794 19.000 0.016 0.000 0.799 4189 A HN 0.446 nan 8.150 nan 0.000 0.458 4190 M N -1.379 118.274 119.600 0.090 0.000 2.431 4190 M HA 0.207 4.687 4.480 -0.000 0.000 0.237 4190 M C 1.270 177.617 176.300 0.078 0.000 1.130 4190 M CA 0.694 56.055 55.300 0.101 0.000 1.002 4190 M CB 0.425 33.130 32.600 0.175 0.000 1.524 4190 M HN 0.562 nan 8.290 nan 0.000 0.482 4191 G N 0.761 109.599 108.800 0.064 0.000 2.159 4191 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.256 4191 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.256 4191 G C 0.096 175.006 174.900 0.017 0.000 0.977 4191 G CA -0.185 44.942 45.100 0.045 0.000 0.652 4191 G HN 0.316 nan 8.290 nan 0.000 0.531 4192 V N 2.004 121.924 119.914 0.011 0.000 2.673 4192 V HA 0.317 4.437 4.120 -0.000 0.000 0.303 4192 V C 1.776 177.806 176.094 -0.105 0.000 1.046 4192 V CA 1.238 63.496 62.300 -0.070 0.000 1.126 4192 V CB 1.223 32.974 31.823 -0.120 0.000 0.934 4192 V HN 0.505 nan 8.190 nan 0.000 0.487 4193 M N 2.598 122.119 119.600 -0.131 0.000 2.514 4193 M HA 0.338 4.818 4.480 -0.000 0.000 0.258 4193 M C 0.413 176.601 176.300 -0.187 0.000 1.159 4193 M CA 0.324 55.530 55.300 -0.157 0.000 1.116 4193 M CB 0.231 32.757 32.600 -0.122 0.000 1.333 4193 M HN 0.756 nan 8.290 nan 0.000 0.487 4194 N N -0.708 117.868 118.700 -0.206 0.000 2.927 4194 N HA 0.253 4.992 4.740 -0.000 0.000 0.248 4194 N C -2.190 173.183 175.510 -0.227 0.000 1.443 4194 N CA -0.569 52.372 53.050 -0.182 0.000 0.870 4194 N CB 1.274 39.706 38.487 -0.092 0.000 1.444 4194 N HN 0.008 nan 8.380 nan 0.000 0.519 4195 Y N -0.148 120.088 120.300 -0.107 0.000 2.341 4195 Y HA 0.438 4.988 4.550 -0.001 0.000 0.338 4195 Y C 0.021 175.849 175.900 -0.121 0.000 0.965 4195 Y CA -0.350 57.671 58.100 -0.133 0.000 1.108 4195 Y CB 1.482 39.845 38.460 -0.162 0.000 1.180 4195 Y HN 0.797 nan 8.280 nan 0.000 0.458 4196 E N 0.599 120.853 120.200 0.091 0.000 2.460 4196 E HA 0.580 4.930 4.350 -0.000 0.000 0.277 4196 E C -1.146 175.463 176.600 0.015 0.000 1.010 4196 E CA -0.780 55.638 56.400 0.030 0.000 0.838 4196 E CB 1.408 31.117 29.700 0.016 0.000 1.448 4196 E HN 0.438 nan 8.360 nan 0.000 0.462 4197 M N -0.233 119.375 119.600 0.012 0.000 2.414 4197 M HA 0.354 4.833 4.480 -0.000 0.000 0.357 4197 M C -0.224 176.080 176.300 0.007 0.000 1.059 4197 M CA 0.136 55.440 55.300 0.006 0.000 0.959 4197 M CB 0.686 33.295 32.600 0.015 0.000 1.522 4197 M HN 0.535 nan 8.290 nan 0.000 0.551 4198 E N -0.567 119.635 120.200 0.004 0.000 2.535 4198 E HA 0.058 4.408 4.350 -0.000 0.000 0.216 4198 E C 1.837 178.430 176.600 -0.012 0.000 0.845 4198 E CA 0.618 57.017 56.400 -0.001 0.000 1.306 4198 E CB 0.388 30.091 29.700 0.005 0.000 1.291 4198 E HN 0.321 nan 8.360 nan 0.000 0.635 4199 S N 1.050 116.743 115.700 -0.011 0.000 2.383 4199 S HA -0.201 4.269 4.470 -0.000 0.000 0.229 4199 S C 2.225 176.814 174.600 -0.019 0.000 1.030 4199 S CA 1.187 59.377 58.200 -0.017 0.000 1.002 4199 S CB -0.395 62.796 63.200 -0.016 0.000 0.829 4199 S HN 0.241 nan 8.310 nan 0.000 0.467 4200 A N 1.790 124.603 122.820 -0.012 0.000 1.883 4200 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 4200 A C 2.479 180.065 177.584 0.004 0.000 1.186 4200 A CA 2.241 54.280 52.037 0.003 0.000 0.624 4200 A CB -1.689 17.318 19.000 0.012 0.000 0.822 4200 A HN 0.608 nan 8.150 nan 0.000 0.444 4201 T N -0.064 114.483 114.554 -0.011 0.000 2.770 4201 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 4201 T C 1.867 176.482 174.700 -0.141 0.000 1.039 4201 T CA 1.361 63.439 62.100 -0.037 0.000 1.142 4201 T CB -0.425 68.433 68.868 -0.017 0.000 0.868 4201 T HN 0.311 nan 8.240 nan 0.000 0.435 4202 L N 1.011 122.159 121.223 -0.124 0.000 1.989 4202 L HA -0.058 4.281 4.340 -0.000 0.000 0.211 4202 L C 2.067 178.842 176.870 -0.159 0.000 1.071 4202 L CA 1.735 56.470 54.840 -0.174 0.000 0.749 4202 L CB -0.888 41.109 42.059 -0.104 0.000 0.890 4202 L HN 0.107 nan 8.230 nan 0.000 0.431 4203 L N -0.785 120.396 121.223 -0.071 0.000 2.093 4203 L HA -0.146 4.193 4.340 -0.000 0.000 0.208 4203 L C 2.459 179.339 176.870 0.016 0.000 1.085 4203 L CA 2.125 56.955 54.840 -0.016 0.000 0.755 4203 L CB -1.517 40.552 42.059 0.016 0.000 0.904 4203 L HN 0.331 nan 8.230 nan 0.000 0.435 4204 T N -0.219 114.338 114.554 0.005 0.000 2.770 4204 T HA -0.194 4.156 4.350 -0.000 0.000 0.263 4204 T C 1.829 176.438 174.700 -0.152 0.000 1.039 4204 T CA 1.658 63.788 62.100 0.051 0.000 1.142 4204 T CB -0.241 68.677 68.868 0.083 0.000 0.868 4204 T HN 0.457 nan 8.240 nan 0.000 0.435 4205 M N 0.357 119.720 119.600 -0.395 0.000 2.213 4205 M HA -0.041 4.439 4.480 -0.000 0.000 0.263 4205 M C 2.166 178.190 176.300 -0.460 0.000 1.062 4205 M CA 1.563 56.372 55.300 -0.817 0.000 1.105 4205 M CB -1.061 30.579 32.600 -1.601 0.000 1.385 4205 M HN 0.188 nan 8.290 nan 0.000 0.417 4206 C N 1.169 120.295 119.300 -0.290 0.000 2.522 4206 C HA 0.223 4.683 4.460 -0.000 0.000 0.280 4206 C C 3.253 178.231 174.990 -0.020 0.000 1.303 4206 C CA 0.860 59.790 59.018 -0.147 0.000 1.709 4206 C CB -1.068 26.616 27.740 -0.093 0.000 2.071 4206 C HN 0.761 nan 8.230 nan 0.000 0.492 4207 A N 1.032 123.882 122.820 0.051 0.000 2.067 4207 A HA -0.101 4.218 4.320 -0.000 0.000 0.219 4207 A C 2.115 179.842 177.584 0.238 0.000 1.158 4207 A CA 2.025 54.174 52.037 0.188 0.000 0.661 4207 A CB -0.510 18.670 19.000 0.301 0.000 0.801 4207 A HN 0.705 nan 8.150 nan 0.000 0.452 4208 S N -2.083 113.614 115.700 -0.005 0.000 2.540 4208 S HA 0.184 4.654 4.470 -0.000 0.000 0.218 4208 S C 0.968 175.517 174.600 -0.084 0.000 0.977 4208 S CA 0.078 58.151 58.200 -0.211 0.000 0.918 4208 S CB 0.144 62.880 63.200 -0.773 0.000 0.806 4208 S HN 0.598 nan 8.310 nan 0.000 0.496 4209 Q N 0.539 120.316 119.800 -0.038 0.000 2.112 4209 Q HA 0.336 4.676 4.340 -0.000 0.000 0.222 4209 Q C 0.550 176.565 176.000 0.025 0.000 0.798 4209 Q CA 0.023 55.822 55.803 -0.007 0.000 1.060 4209 Q CB 0.968 29.688 28.738 -0.030 0.000 1.184 4209 Q HN 0.670 nan 8.270 nan 0.000 0.475 4210 G N 1.555 110.382 108.800 0.046 0.000 2.249 4210 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.273 4210 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.273 4210 G C -0.167 174.778 174.900 0.074 0.000 1.036 4210 G CA 0.375 45.512 45.100 0.062 0.000 0.824 4210 G HN 0.266 nan 8.290 nan 0.000 0.504 4211 L N -1.010 120.263 121.223 0.083 0.000 2.333 4211 L HA 0.687 5.027 4.340 -0.000 0.000 0.269 4211 L C 0.845 177.804 176.870 0.148 0.000 1.010 4211 L CA -1.265 53.661 54.840 0.144 0.000 0.818 4211 L CB 1.557 43.735 42.059 0.199 0.000 1.306 4211 L HN 0.072 nan 8.230 nan 0.000 0.430 4212 R N 1.408 122.013 120.500 0.176 0.000 2.368 4212 R HA 0.823 5.162 4.340 -0.000 0.000 0.302 4212 R C -0.832 175.591 176.300 0.204 0.000 1.002 4212 R CA -0.601 55.584 56.100 0.142 0.000 0.929 4212 R CB 1.730 32.081 30.300 0.085 0.000 1.073 4212 R HN 0.705 nan 8.270 nan 0.000 0.464 4213 A N 1.137 124.041 122.820 0.141 0.000 2.549 4213 A HA 0.766 5.086 4.320 -0.000 0.000 0.297 4213 A C -0.916 176.711 177.584 0.072 0.000 1.061 4213 A CA -0.617 51.502 52.037 0.138 0.000 0.690 4213 A CB 2.235 21.297 19.000 0.102 0.000 1.287 4213 A HN 0.767 nan 8.150 nan 0.000 0.402 4214 G N 0.491 109.326 108.800 0.059 0.000 2.605 4214 G HA2 0.642 4.601 3.960 -0.000 0.000 0.296 4214 G HA3 0.642 4.601 3.960 -0.000 0.000 0.296 4214 G C -1.245 173.667 174.900 0.019 0.000 1.304 4214 G CA -0.513 44.600 45.100 0.022 0.000 0.941 4214 G HN 0.551 nan 8.290 nan 0.000 0.475 4215 M N 1.254 120.855 119.600 0.002 0.000 2.327 4215 M HA 0.646 5.125 4.480 -0.000 0.000 0.298 4215 M C -1.338 174.956 176.300 -0.010 0.000 1.065 4215 M CA -1.054 54.246 55.300 -0.000 0.000 0.916 4215 M CB 1.415 34.013 32.600 -0.004 0.000 1.630 4215 M HN 0.570 nan 8.290 nan 0.000 0.442 4216 V N 3.121 123.030 119.914 -0.009 0.000 2.932 4216 V HA 1.008 5.128 4.120 -0.000 0.000 0.307 4216 V C -1.915 174.173 176.094 -0.009 0.000 1.147 4216 V CA -0.226 62.064 62.300 -0.016 0.000 0.951 4216 V CB 2.047 33.853 31.823 -0.029 0.000 1.031 4216 V HN 1.064 nan 8.190 nan 0.000 0.426 4217 A N 3.616 126.431 122.820 -0.008 0.000 2.589 4217 A HA 0.867 5.187 4.320 -0.000 0.000 0.296 4217 A C -0.331 177.258 177.584 0.008 0.000 1.062 4217 A CA -0.130 51.908 52.037 0.002 0.000 0.686 4217 A CB 1.673 20.677 19.000 0.006 0.000 1.282 4217 A HN 1.862 nan 8.150 nan 0.000 0.404 4218 G N 0.397 109.208 108.800 0.018 0.000 2.325 4218 G HA2 0.532 4.492 3.960 -0.000 0.000 0.298 4218 G HA3 0.532 4.492 3.960 -0.000 0.000 0.298 4218 G C -0.218 174.703 174.900 0.036 0.000 1.134 4218 G CA -0.328 44.793 45.100 0.035 0.000 0.876 4218 G HN 1.023 nan 8.290 nan 0.000 0.452 4219 V N 3.372 123.310 119.914 0.039 0.000 2.585 4219 V HA 0.065 4.185 4.120 -0.000 0.000 0.296 4219 V C 1.373 177.486 176.094 0.032 0.000 1.035 4219 V CA 0.510 62.827 62.300 0.028 0.000 1.084 4219 V CB 0.832 32.669 31.823 0.023 0.000 0.953 4219 V HN 0.776 nan 8.190 nan 0.000 0.483 4220 I N 2.950 123.537 120.570 0.027 0.000 4.240 4220 I HA 0.629 4.799 4.170 -0.000 0.000 0.331 4220 I C -0.014 176.119 176.117 0.027 0.000 1.381 4220 I CA 0.066 61.385 61.300 0.030 0.000 1.136 4220 I CB 1.168 39.189 38.000 0.036 0.000 1.137 4220 I HN 0.417 nan 8.210 nan 0.000 0.411 4221 V N 1.160 121.085 119.914 0.019 0.000 3.108 4221 V HA 0.404 4.524 4.120 -0.000 0.000 0.287 4221 V C -1.943 174.152 176.094 0.002 0.000 1.436 4221 V CA -0.561 61.748 62.300 0.015 0.000 1.001 4221 V CB 2.337 34.172 31.823 0.019 0.000 1.141 4221 V HN 0.358 nan 8.190 nan 0.000 0.443 4222 N N 4.831 123.531 118.700 -0.000 0.000 2.564 4222 N HA 0.349 5.088 4.740 -0.000 0.000 0.248 4222 N C 0.879 176.388 175.510 -0.001 0.000 0.986 4222 N CA -0.600 52.442 53.050 -0.013 0.000 0.921 4222 N CB 1.413 39.888 38.487 -0.020 0.000 1.136 4222 N HN 0.644 nan 8.380 nan 0.000 0.509 4223 R N 0.567 121.071 120.500 0.006 0.000 2.154 4223 R HA -0.114 4.226 4.340 -0.000 0.000 0.248 4223 R C 1.580 177.898 176.300 0.030 0.000 1.155 4223 R CA 1.624 57.739 56.100 0.026 0.000 0.979 4223 R CB -1.264 29.073 30.300 0.061 0.000 0.869 4223 R HN 0.672 nan 8.270 nan 0.000 0.452 4224 T N -1.299 113.263 114.554 0.013 0.000 3.155 4224 T HA -0.085 4.264 4.350 -0.000 0.000 0.264 4224 T C 1.386 176.095 174.700 0.016 0.000 1.160 4224 T CA 1.104 63.213 62.100 0.014 0.000 1.075 4224 T CB -0.023 68.844 68.868 -0.002 0.000 0.921 4224 T HN 0.580 nan 8.240 nan 0.000 0.533 4225 Q N -0.143 119.667 119.800 0.017 0.000 2.101 4225 Q HA 0.254 4.594 4.340 -0.000 0.000 0.236 4225 Q C 0.169 176.183 176.000 0.024 0.000 0.772 4225 Q CA -0.636 55.178 55.803 0.018 0.000 0.944 4225 Q CB 0.343 29.089 28.738 0.013 0.000 1.171 4225 Q HN 0.727 nan 8.270 nan 0.000 0.463 4226 Q N -0.855 118.962 119.800 0.028 0.000 2.594 4226 Q HA 0.351 4.691 4.340 -0.000 0.000 0.278 4226 Q C -0.815 175.206 176.000 0.035 0.000 0.961 4226 Q CA -0.674 55.149 55.803 0.034 0.000 0.844 4226 Q CB 0.939 29.697 28.738 0.032 0.000 1.475 4226 Q HN 0.017 nan 8.270 nan 0.000 0.389 4227 E N 0.578 120.807 120.200 0.047 0.000 2.216 4227 E HA 0.220 4.570 4.350 -0.000 0.000 0.192 4227 E C 0.091 176.719 176.600 0.047 0.000 0.973 4227 E CA 0.290 56.715 56.400 0.040 0.000 0.851 4227 E CB 0.713 30.457 29.700 0.074 0.000 0.804 4227 E HN 0.453 nan 8.360 nan 0.000 0.477 4228 I N 1.777 122.392 120.570 0.074 0.000 2.466 4228 I HA 0.312 4.482 4.170 -0.000 0.000 0.289 4228 I C -2.596 173.566 176.117 0.075 0.000 1.026 4228 I CA -2.614 58.746 61.300 0.101 0.000 1.078 4228 I CB 1.534 39.611 38.000 0.128 0.000 1.249 4228 I HN -0.194 nan 8.210 nan 0.000 0.429 4229 P HA 0.011 nan 4.420 nan 0.000 0.266 4229 P C -0.281 177.044 177.300 0.041 0.000 1.180 4229 P CA 0.505 63.637 63.100 0.055 0.000 0.765 4229 P CB 0.627 32.363 31.700 0.060 0.000 0.806 4230 N N 0.752 119.471 118.700 0.032 0.000 2.849 4230 N HA 0.226 4.966 4.740 -0.000 0.000 0.307 4230 N C 1.472 176.993 175.510 0.018 0.000 1.370 4230 N CA 0.146 53.211 53.050 0.024 0.000 0.790 4230 N CB 0.305 38.806 38.487 0.023 0.000 1.117 4230 N HN 0.255 nan 8.380 nan 0.000 0.495 4231 A N 0.564 123.392 122.820 0.014 0.000 1.896 4231 A HA -0.248 4.071 4.320 -0.000 0.000 0.220 4231 A C 1.778 179.365 177.584 0.005 0.000 1.206 4231 A CA 2.612 54.655 52.037 0.010 0.000 0.647 4231 A CB -0.604 18.401 19.000 0.009 0.000 0.828 4231 A HN 0.829 nan 8.150 nan 0.000 0.455 4232 E N -3.149 117.053 120.200 0.004 0.000 2.444 4232 E HA 0.160 4.510 4.350 -0.000 0.000 0.209 4232 E C 0.824 177.424 176.600 -0.000 0.000 0.806 4232 E CA 1.126 57.526 56.400 -0.001 0.000 1.240 4232 E CB 0.387 30.084 29.700 -0.005 0.000 1.238 4232 E HN 0.671 nan 8.360 nan 0.000 0.591 4233 T N -0.091 114.465 114.554 0.004 0.000 11.211 4233 T HA -0.388 3.962 4.350 -0.000 0.000 0.581 4233 T C 1.082 175.786 174.700 0.007 0.000 1.288 4233 T CA 1.492 63.597 62.100 0.008 0.000 3.104 4233 T CB -1.260 67.614 68.868 0.010 0.000 2.594 4233 T HN 0.148 nan 8.240 nan 0.000 0.303 4234 M N 1.567 121.173 119.600 0.009 0.000 2.255 4234 M HA -0.018 4.462 4.480 -0.000 0.000 0.259 4234 M C 2.269 178.570 176.300 0.002 0.000 1.071 4234 M CA 2.359 57.665 55.300 0.009 0.000 1.074 4234 M CB -0.815 31.789 32.600 0.006 0.000 1.384 4234 M HN 0.636 nan 8.290 nan 0.000 0.415 4235 K N -0.269 120.128 120.400 -0.004 0.000 2.189 4235 K HA -0.264 4.056 4.320 -0.000 0.000 0.207 4235 K C 1.660 178.252 176.600 -0.015 0.000 1.046 4235 K CA 1.567 57.847 56.287 -0.011 0.000 0.928 4235 K CB 0.177 32.670 32.500 -0.013 0.000 0.720 4235 K HN 0.427 nan 8.250 nan 0.000 0.458 4236 Q N -1.755 118.036 119.800 -0.015 0.000 2.580 4236 Q HA 0.060 4.400 4.340 -0.000 0.000 0.239 4236 Q C 2.121 178.119 176.000 -0.003 0.000 0.873 4236 Q CA 1.008 56.792 55.803 -0.031 0.000 0.951 4236 Q CB -0.211 28.490 28.738 -0.061 0.000 1.172 4236 Q HN 0.203 nan 8.270 nan 0.000 0.616 4237 T N 2.591 117.155 114.554 0.018 0.000 2.665 4237 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 4237 T C 1.720 176.472 174.700 0.087 0.000 1.035 4237 T CA 2.009 64.152 62.100 0.071 0.000 1.151 4237 T CB -0.136 68.764 68.868 0.054 0.000 0.862 4237 T HN 0.373 nan 8.240 nan 0.000 0.438 4238 E N 0.515 120.742 120.200 0.046 0.000 2.051 4238 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 4238 E C 2.479 179.102 176.600 0.039 0.000 0.991 4238 E CA 1.237 57.657 56.400 0.033 0.000 0.799 4238 E CB -0.156 29.550 29.700 0.011 0.000 0.748 4238 E HN 0.316 nan 8.360 nan 0.000 0.449 4239 S N -0.534 115.187 115.700 0.034 0.000 2.370 4239 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 4239 S C 1.621 176.275 174.600 0.090 0.000 1.033 4239 S CA 1.311 59.531 58.200 0.033 0.000 1.011 4239 S CB -0.484 62.722 63.200 0.010 0.000 0.852 4239 S HN 0.433 nan 8.310 nan 0.000 0.457 4240 H N 0.544 119.605 119.070 -0.014 0.000 2.280 4240 H HA -0.160 4.396 4.556 -0.000 0.000 0.294 4240 H C 2.428 177.748 175.328 -0.013 0.000 1.064 4240 H CA 1.260 57.301 56.048 -0.012 0.000 1.208 4240 H CB -0.322 29.436 29.762 -0.007 0.000 1.365 4240 H HN 0.434 nan 8.280 nan 0.000 0.511 4241 A N 0.285 123.144 122.820 0.064 0.000 1.958 4241 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 4241 A C 2.670 180.242 177.584 -0.020 0.000 1.178 4241 A CA 1.986 54.004 52.037 -0.031 0.000 0.642 4241 A CB -0.994 18.003 19.000 -0.004 0.000 0.816 4241 A HN 0.336 nan 8.150 nan 0.000 0.453 4242 V N -0.230 119.687 119.914 0.006 0.000 2.343 4242 V HA -0.284 3.835 4.120 -0.000 0.000 0.247 4242 V C 2.450 178.538 176.094 -0.010 0.000 1.051 4242 V CA 2.400 64.696 62.300 -0.006 0.000 1.036 4242 V CB -0.656 31.162 31.823 -0.009 0.000 0.654 4242 V HN 0.571 nan 8.190 nan 0.000 0.451 4243 K N -0.288 120.116 120.400 0.008 0.000 2.063 4243 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 4243 K C 2.002 178.591 176.600 -0.019 0.000 1.048 4243 K CA 1.672 57.962 56.287 0.007 0.000 0.928 4243 K CB -0.291 32.237 32.500 0.048 0.000 0.713 4243 K HN 0.421 nan 8.250 nan 0.000 0.442 4244 I N 0.032 120.574 120.570 -0.047 0.000 2.202 4244 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 4244 I C 2.331 178.418 176.117 -0.051 0.000 1.091 4244 I CA 0.793 62.051 61.300 -0.070 0.000 1.368 4244 I CB -0.238 37.690 38.000 -0.120 0.000 1.058 4244 I HN 0.003 nan 8.210 nan 0.000 0.410 4245 V N 0.595 120.485 119.914 -0.041 0.000 2.515 4245 V HA -0.175 3.945 4.120 -0.000 0.000 0.250 4245 V C 2.332 178.410 176.094 -0.026 0.000 1.058 4245 V CA 1.557 63.839 62.300 -0.030 0.000 1.064 4245 V CB 0.140 31.951 31.823 -0.020 0.000 0.675 4245 V HN 0.216 nan 8.190 nan 0.000 0.461 4246 V N 0.216 120.116 119.914 -0.024 0.000 2.358 4246 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 4246 V C 2.505 178.585 176.094 -0.022 0.000 1.047 4246 V CA 2.150 64.438 62.300 -0.021 0.000 1.035 4246 V CB -0.656 31.156 31.823 -0.020 0.000 0.658 4246 V HN 0.687 nan 8.190 nan 0.000 0.452 4247 E N 0.987 121.172 120.200 -0.025 0.000 2.208 4247 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 4247 E C 2.017 178.599 176.600 -0.031 0.000 0.988 4247 E CA 1.365 57.749 56.400 -0.026 0.000 0.828 4247 E CB -0.325 29.359 29.700 -0.027 0.000 0.763 4247 E HN 0.508 nan 8.360 nan 0.000 0.478 4248 A N 0.503 123.302 122.820 -0.035 0.000 1.968 4248 A HA 0.130 4.450 4.320 -0.000 0.000 0.217 4248 A C 2.363 179.926 177.584 -0.035 0.000 1.169 4248 A CA 1.439 53.452 52.037 -0.040 0.000 0.638 4248 A CB -0.683 18.291 19.000 -0.043 0.000 0.812 4248 A HN 0.367 nan 8.150 nan 0.000 0.446 4249 A N 0.017 122.819 122.820 -0.030 0.000 1.930 4249 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 4249 A C 2.181 179.749 177.584 -0.027 0.000 1.175 4249 A CA 1.316 53.335 52.037 -0.029 0.000 0.627 4249 A CB -0.423 18.562 19.000 -0.026 0.000 0.815 4249 A HN 0.518 nan 8.150 nan 0.000 0.443 4250 R N -0.544 119.942 120.500 -0.024 0.000 2.105 4250 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 4250 R C 2.191 178.479 176.300 -0.021 0.000 1.135 4250 R CA 1.700 57.788 56.100 -0.020 0.000 0.967 4250 R CB -0.248 30.042 30.300 -0.017 0.000 0.861 4250 R HN 0.478 nan 8.270 nan 0.000 0.442 4251 R N 0.025 120.510 120.500 -0.025 0.000 2.276 4251 R HA 0.017 4.357 4.340 -0.000 0.000 0.203 4251 R C 1.188 177.473 176.300 -0.025 0.000 1.017 4251 R CA 0.635 56.720 56.100 -0.026 0.000 1.010 4251 R CB 0.167 30.447 30.300 -0.033 0.000 0.900 4251 R HN 0.175 nan 8.270 nan 0.000 0.469 4252 L N 0.406 121.612 121.223 -0.027 0.000 2.769 4252 L HA 0.241 4.581 4.340 -0.000 0.000 0.240 4252 L C 0.201 177.055 176.870 -0.027 0.000 1.163 4252 L CA -0.195 54.629 54.840 -0.027 0.000 0.962 4252 L CB 0.269 42.309 42.059 -0.032 0.000 1.258 4252 L HN 0.013 nan 8.230 nan 0.000 0.513 4253 L N 0.000 121.209 121.223 -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 -0.023 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