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 2hrd_1_F DATA FIRST_RESID 4002 DATA SEQUENCE SKSDVFHLGL TKNDLQGAQL AIVPGDPERV EKIAALMDKP VKLASHREFT DATA SEQUENCE SWRAELDGKA VIVCSTGIGG PSTSIAVEEL AQLGIRTFLR IGTTGAIQPH DATA SEQUENCE INVGDVLVTT ASVRLDGASL HFAPMEFPAV ADFACTTALV EAAKSIGATT DATA SEQUENCE HVGVTASSDT FYPGQERYDT YSGRVVRRFK GSMEEWQAMG VMNYEMESAT DATA SEQUENCE LLTMCASQGL RAGMVAGVIV NRTQQEIPNX XXXXXXESHA VKIVVEAARR DATA SEQUENCE LL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4002 S HA 0.000 nan 4.470 nan 0.000 0.327 4002 S C 0.000 174.606 174.600 0.010 0.000 1.055 4002 S CA 0.000 58.218 58.200 0.029 0.000 1.107 4002 S CB 0.000 63.211 63.200 0.018 0.000 0.593 4003 K N 1.651 122.053 120.400 0.004 0.000 2.237 4003 K HA 0.620 4.946 4.320 0.011 0.000 0.270 4003 K C -0.591 176.000 176.600 -0.016 0.000 1.015 4003 K CA -0.040 56.242 56.287 -0.009 0.000 0.949 4003 K CB 1.416 33.910 32.500 -0.010 0.000 0.976 4003 K HN 0.261 nan 8.250 nan 0.000 0.472 4004 S N 1.080 116.760 115.700 -0.033 0.000 2.566 4004 S HA 0.138 4.614 4.470 0.011 0.000 0.273 4004 S C -0.593 173.965 174.600 -0.071 0.000 1.157 4004 S CA -0.782 57.389 58.200 -0.049 0.000 0.938 4004 S CB 1.057 64.215 63.200 -0.071 0.000 1.087 4004 S HN 0.554 nan 8.310 nan 0.000 0.474 4005 D N 1.903 122.253 120.400 -0.083 0.000 2.349 4005 D HA 0.108 4.755 4.640 0.011 0.000 0.224 4005 D C 0.880 177.052 176.300 -0.213 0.000 1.029 4005 D CA 0.921 54.851 54.000 -0.117 0.000 0.879 4005 D CB 0.396 41.142 40.800 -0.089 0.000 0.906 4005 D HN 0.488 nan 8.370 nan 0.000 0.528 4006 V N -3.283 116.500 119.914 -0.218 0.000 3.001 4006 V HA 0.409 4.536 4.120 0.011 0.000 0.314 4006 V C 0.921 176.855 176.094 -0.267 0.000 1.099 4006 V CA -0.970 61.127 62.300 -0.338 0.000 0.989 4006 V CB 1.264 32.966 31.823 -0.201 0.000 1.040 4006 V HN -0.161 nan 8.190 nan 0.000 0.434 4007 F N -0.186 119.704 119.950 -0.100 0.000 2.206 4007 F HA -0.000 4.533 4.527 0.010 0.000 0.298 4007 F C 2.131 177.698 175.800 -0.388 0.000 1.090 4007 F CA 2.106 59.953 58.000 -0.256 0.000 1.323 4007 F CB -0.071 38.728 39.000 -0.336 0.000 1.028 4007 F HN 0.700 nan 8.300 nan 0.000 0.492 4008 H N -1.322 117.779 119.070 0.051 0.000 2.594 4008 H HA 0.192 4.754 4.556 0.011 0.000 0.274 4008 H C 1.934 177.243 175.328 -0.031 0.000 0.982 4008 H CA 0.386 56.436 56.048 0.003 0.000 1.228 4008 H CB -0.049 29.663 29.762 -0.083 0.000 1.447 4008 H HN 0.037 nan 8.280 nan 0.000 0.485 4009 L N -0.170 121.059 121.223 0.009 0.000 2.313 4009 L HA 0.127 4.473 4.340 0.011 0.000 0.214 4009 L C 1.096 178.066 176.870 0.168 0.000 1.119 4009 L CA 0.766 55.641 54.840 0.059 0.000 0.809 4009 L CB -0.271 41.773 42.059 -0.025 0.000 0.933 4009 L HN 0.559 nan 8.230 nan 0.000 0.449 4010 G N 1.209 110.018 108.800 0.015 0.000 2.225 4010 G HA2 -0.261 3.705 3.960 0.011 0.000 0.264 4010 G HA3 -0.261 3.705 3.960 0.011 0.000 0.264 4010 G C -0.203 174.741 174.900 0.073 0.000 1.060 4010 G CA -0.006 45.095 45.100 0.002 0.000 0.833 4010 G HN 0.243 nan 8.290 nan 0.000 0.498 4011 L N 0.209 121.444 121.223 0.021 0.000 2.370 4011 L HA 0.762 5.108 4.340 0.011 0.000 0.266 4011 L C 0.778 177.638 176.870 -0.018 0.000 1.002 4011 L CA -0.629 54.219 54.840 0.013 0.000 0.818 4011 L CB 2.371 44.441 42.059 0.019 0.000 1.325 4011 L HN 0.342 nan 8.230 nan 0.000 0.418 4012 T N -2.738 111.806 114.554 -0.016 0.000 2.944 4012 T HA 0.350 4.707 4.350 0.011 0.000 0.284 4012 T C 0.768 175.453 174.700 -0.024 0.000 1.010 4012 T CA -0.880 61.205 62.100 -0.026 0.000 1.025 4012 T CB 1.920 70.775 68.868 -0.022 0.000 1.079 4012 T HN 0.531 nan 8.240 nan 0.000 0.516 4013 K N 0.604 120.987 120.400 -0.028 0.000 2.103 4013 K HA -0.191 4.135 4.320 0.011 0.000 0.207 4013 K C 2.137 178.725 176.600 -0.020 0.000 1.048 4013 K CA 1.728 58.001 56.287 -0.025 0.000 0.930 4013 K CB -0.356 32.129 32.500 -0.026 0.000 0.716 4013 K HN 0.674 nan 8.250 nan 0.000 0.444 4014 N N 1.405 120.094 118.700 -0.019 0.000 2.166 4014 N HA -0.172 4.575 4.740 0.011 0.000 0.186 4014 N C 1.217 176.717 175.510 -0.016 0.000 1.019 4014 N CA 1.491 54.531 53.050 -0.017 0.000 0.856 4014 N CB -0.019 38.459 38.487 -0.016 0.000 0.993 4014 N HN 0.077 nan 8.380 nan 0.000 0.426 4015 D N -0.226 120.164 120.400 -0.016 0.000 2.190 4015 D HA -0.133 4.513 4.640 0.011 0.000 0.200 4015 D C 1.594 177.886 176.300 -0.012 0.000 0.992 4015 D CA 0.712 54.702 54.000 -0.016 0.000 0.854 4015 D CB -0.162 40.631 40.800 -0.012 0.000 0.936 4015 D HN 0.297 nan 8.370 nan 0.000 0.462 4016 L N 0.424 121.640 121.223 -0.012 0.000 2.291 4016 L HA -0.031 4.315 4.340 0.011 0.000 0.214 4016 L C 0.787 177.649 176.870 -0.013 0.000 1.120 4016 L CA 0.624 55.456 54.840 -0.012 0.000 0.799 4016 L CB -0.288 41.761 42.059 -0.018 0.000 0.925 4016 L HN -0.042 nan 8.230 nan 0.000 0.446 4017 Q N -0.099 119.693 119.800 -0.014 0.000 2.453 4017 Q HA -0.270 4.077 4.340 0.011 0.000 0.294 4017 Q C 1.226 177.218 176.000 -0.015 0.000 1.295 4017 Q CA 0.945 56.740 55.803 -0.013 0.000 0.853 4017 Q CB -2.199 26.533 28.738 -0.010 0.000 1.193 4017 Q HN 0.680 nan 8.270 nan 0.000 0.461 4018 G N -1.974 106.815 108.800 -0.018 0.000 2.176 4018 G HA2 -0.269 3.697 3.960 0.011 0.000 0.253 4018 G HA3 -0.269 3.697 3.960 0.011 0.000 0.253 4018 G C 0.356 175.239 174.900 -0.028 0.000 0.979 4018 G CA 0.388 45.476 45.100 -0.021 0.000 0.641 4018 G HN 1.256 nan 8.290 nan 0.000 0.530 4019 A N -0.295 122.507 122.820 -0.031 0.000 2.540 4019 A HA 0.540 4.866 4.320 0.011 0.000 0.239 4019 A C 1.053 178.597 177.584 -0.067 0.000 1.061 4019 A CA 1.436 53.447 52.037 -0.045 0.000 0.758 4019 A CB 0.198 19.174 19.000 -0.040 0.000 0.991 4019 A HN 0.589 nan 8.150 nan 0.000 0.502 4020 Q N 0.818 120.568 119.800 -0.084 0.000 2.164 4020 Q HA 0.336 4.682 4.340 0.011 0.000 0.226 4020 Q C -0.546 175.347 176.000 -0.179 0.000 0.813 4020 Q CA 0.001 55.737 55.803 -0.111 0.000 0.978 4020 Q CB 0.730 29.423 28.738 -0.075 0.000 1.149 4020 Q HN 0.731 nan 8.270 nan 0.000 0.489 4021 L N 0.584 121.705 121.223 -0.171 0.000 2.386 4021 L HA 0.811 5.157 4.340 0.011 0.000 0.271 4021 L C -1.733 175.011 176.870 -0.209 0.000 0.993 4021 L CA -0.665 54.047 54.840 -0.214 0.000 0.819 4021 L CB 1.715 43.698 42.059 -0.127 0.000 1.294 4021 L HN -0.087 nan 8.230 nan 0.000 0.414 4022 A N 5.591 128.234 122.820 -0.295 0.000 2.355 4022 A HA 0.732 5.058 4.320 0.011 0.000 0.317 4022 A C -0.978 176.578 177.584 -0.046 0.000 1.094 4022 A CA -0.561 51.385 52.037 -0.151 0.000 0.764 4022 A CB 1.096 20.009 19.000 -0.146 0.000 1.230 4022 A HN 0.670 nan 8.150 nan 0.000 0.448 4023 I N 2.372 122.947 120.570 0.009 0.000 2.331 4023 I HA 0.379 4.556 4.170 0.011 0.000 0.292 4023 I C -0.200 175.964 176.117 0.078 0.000 0.998 4023 I CA -0.592 60.731 61.300 0.039 0.000 1.267 4023 I CB 1.786 39.797 38.000 0.017 0.000 1.386 4023 I HN 0.450 nan 8.210 nan 0.000 0.476 4024 V N 5.411 125.386 119.914 0.101 0.000 2.315 4024 V HA 0.482 4.609 4.120 0.011 0.000 0.265 4024 V C -2.564 173.579 176.094 0.082 0.000 1.019 4024 V CA -1.896 60.477 62.300 0.121 0.000 0.824 4024 V CB 0.316 32.248 31.823 0.182 0.000 1.072 4024 V HN 0.456 nan 8.190 nan 0.000 0.448 4025 P HA 0.283 nan 4.420 nan 0.000 0.276 4025 P C 1.047 178.372 177.300 0.043 0.000 1.252 4025 P CA 0.332 63.455 63.100 0.039 0.000 0.802 4025 P CB 1.800 33.511 31.700 0.019 0.000 1.035 4026 G N 0.177 108.992 108.800 0.025 0.000 2.408 4026 G HA2 -0.098 3.869 3.960 0.011 0.000 0.215 4026 G HA3 -0.098 3.869 3.960 0.011 0.000 0.215 4026 G C 0.300 175.199 174.900 -0.002 0.000 1.156 4026 G CA 0.469 45.578 45.100 0.015 0.000 0.793 4026 G HN 0.517 nan 8.290 nan 0.000 0.535 4027 D N 0.168 120.564 120.400 -0.006 0.000 2.313 4027 D HA 0.308 4.954 4.640 0.011 0.000 0.239 4027 D C -1.426 174.867 176.300 -0.011 0.000 1.142 4027 D CA -2.507 51.481 54.000 -0.020 0.000 0.847 4027 D CB 1.950 42.736 40.800 -0.024 0.000 1.082 4027 D HN -0.071 nan 8.370 nan 0.000 0.480 4028 P HA -0.130 nan 4.420 nan 0.000 0.217 4028 P C 0.586 177.888 177.300 0.005 0.000 1.148 4028 P CA 1.145 64.253 63.100 0.012 0.000 0.828 4028 P CB 0.296 31.997 31.700 0.002 0.000 0.783 4029 E N -0.954 119.237 120.200 -0.016 0.000 2.274 4029 E HA -0.108 4.249 4.350 0.011 0.000 0.194 4029 E C 2.099 178.662 176.600 -0.061 0.000 0.996 4029 E CA 0.371 56.753 56.400 -0.029 0.000 0.840 4029 E CB -0.302 29.381 29.700 -0.027 0.000 0.772 4029 E HN 0.181 nan 8.360 nan 0.000 0.491 4030 R N 0.538 121.004 120.500 -0.057 0.000 2.240 4030 R HA -0.020 4.326 4.340 0.011 0.000 0.203 4030 R C 1.823 178.049 176.300 -0.123 0.000 1.011 4030 R CA 0.204 56.258 56.100 -0.077 0.000 1.007 4030 R CB 0.233 30.506 30.300 -0.045 0.000 0.911 4030 R HN 0.030 nan 8.270 nan 0.000 0.468 4031 V N 1.399 121.239 119.914 -0.124 0.000 2.261 4031 V HA -0.261 3.865 4.120 0.011 0.000 0.246 4031 V C 2.483 178.293 176.094 -0.475 0.000 1.047 4031 V CA 2.169 64.366 62.300 -0.172 0.000 1.015 4031 V CB -0.543 31.267 31.823 -0.022 0.000 0.642 4031 V HN 0.447 nan 8.190 nan 0.000 0.446 4032 E N 0.971 120.749 120.200 -0.703 0.000 2.085 4032 E HA -0.285 4.072 4.350 0.011 0.000 0.194 4032 E C 2.208 178.418 176.600 -0.649 0.000 0.994 4032 E CA 1.810 57.522 56.400 -1.148 0.000 0.801 4032 E CB -0.169 29.056 29.700 -0.791 0.000 0.743 4032 E HN 0.622 nan 8.360 nan 0.000 0.453 4033 K N 0.077 120.259 120.400 -0.363 0.000 2.063 4033 K HA -0.120 4.207 4.320 0.011 0.000 0.208 4033 K C 2.427 178.913 176.600 -0.189 0.000 1.048 4033 K CA 1.679 57.832 56.287 -0.223 0.000 0.928 4033 K CB -0.196 32.219 32.500 -0.141 0.000 0.713 4033 K HN 0.227 nan 8.250 nan 0.000 0.442 4034 I N 0.910 121.369 120.570 -0.185 0.000 2.233 4034 I HA -0.221 3.955 4.170 0.011 0.000 0.243 4034 I C 2.526 178.565 176.117 -0.130 0.000 1.093 4034 I CA 0.949 62.174 61.300 -0.125 0.000 1.380 4034 I CB -0.372 37.576 38.000 -0.086 0.000 1.067 4034 I HN 0.117 nan 8.210 nan 0.000 0.413 4035 A N 0.869 123.567 122.820 -0.204 0.000 1.940 4035 A HA -0.183 4.143 4.320 0.011 0.000 0.219 4035 A C 2.502 180.020 177.584 -0.109 0.000 1.176 4035 A CA 1.835 53.790 52.037 -0.137 0.000 0.631 4035 A CB -0.836 18.048 19.000 -0.193 0.000 0.814 4035 A HN 0.436 nan 8.150 nan 0.000 0.446 4036 A N -0.512 122.195 122.820 -0.188 0.000 2.070 4036 A HA 0.029 4.356 4.320 0.011 0.000 0.220 4036 A C 1.934 179.482 177.584 -0.060 0.000 1.159 4036 A CA 1.239 53.207 52.037 -0.115 0.000 0.656 4036 A CB -0.484 18.431 19.000 -0.143 0.000 0.800 4036 A HN 0.488 nan 8.150 nan 0.000 0.453 4037 L N -1.417 119.769 121.223 -0.062 0.000 2.552 4037 L HA 0.101 4.447 4.340 0.011 0.000 0.227 4037 L C 0.895 177.750 176.870 -0.024 0.000 1.146 4037 L CA 0.163 54.978 54.840 -0.041 0.000 0.858 4037 L CB -0.325 41.706 42.059 -0.045 0.000 0.969 4037 L HN 0.449 nan 8.230 nan 0.000 0.451 4038 M N -1.581 118.011 119.600 -0.014 0.000 2.852 4038 M HA 0.311 4.797 4.480 0.011 0.000 0.301 4038 M C -0.685 175.625 176.300 0.017 0.000 1.229 4038 M CA -0.899 54.401 55.300 0.001 0.000 0.832 4038 M CB 1.430 34.034 32.600 0.007 0.000 1.726 4038 M HN -0.199 nan 8.290 nan 0.000 0.497 4039 D N 1.110 121.522 120.400 0.020 0.000 2.313 4039 D HA 0.159 4.806 4.640 0.011 0.000 0.247 4039 D C -0.391 175.935 176.300 0.044 0.000 1.094 4039 D CA 0.089 54.105 54.000 0.026 0.000 0.925 4039 D CB 0.640 41.449 40.800 0.016 0.000 1.188 4039 D HN 0.439 nan 8.370 nan 0.000 0.430 4040 K N -0.365 120.064 120.400 0.048 0.000 3.278 4040 K HA -0.140 4.186 4.320 0.011 0.000 0.270 4040 K C -2.336 174.323 176.600 0.097 0.000 0.955 4040 K CA 0.097 56.419 56.287 0.058 0.000 0.723 4040 K CB -1.237 31.285 32.500 0.037 0.000 1.382 4040 K HN 0.361 nan 8.250 nan 0.000 0.461 4041 P HA 0.096 nan 4.420 nan 0.000 0.276 4041 P C -0.268 177.222 177.300 0.318 0.000 1.243 4041 P CA -0.142 63.135 63.100 0.294 0.000 0.768 4041 P CB 1.200 33.089 31.700 0.315 0.000 0.856 4042 V N 0.572 120.604 119.914 0.197 0.000 2.638 4042 V HA 0.487 4.614 4.120 0.011 0.000 0.306 4042 V C -0.047 175.635 176.094 -0.686 0.000 1.052 4042 V CA -1.309 60.872 62.300 -0.198 0.000 0.885 4042 V CB 2.002 33.747 31.823 -0.130 0.000 0.999 4042 V HN 0.391 nan 8.190 nan 0.000 0.424 4043 K N 2.792 122.323 120.400 -1.448 0.000 2.350 4043 K HA 0.467 4.793 4.320 0.011 0.000 0.279 4043 K C -0.103 176.080 176.600 -0.694 0.000 1.027 4043 K CA -0.340 54.917 56.287 -1.717 0.000 0.969 4043 K CB 1.117 32.757 32.500 -1.434 0.000 0.954 4043 K HN 0.856 nan 8.250 nan 0.000 0.474 4044 L N 2.343 123.290 121.223 -0.460 0.000 2.356 4044 L HA 0.328 4.675 4.340 0.011 0.000 0.193 4044 L C 0.446 177.241 176.870 -0.125 0.000 1.087 4044 L CA 0.119 54.840 54.840 -0.199 0.000 0.817 4044 L CB 0.339 42.349 42.059 -0.081 0.000 1.035 4044 L HN 0.734 nan 8.230 nan 0.000 0.482 4045 A N -1.076 121.693 122.820 -0.086 0.000 2.612 4045 A HA 0.642 4.968 4.320 0.011 0.000 0.293 4045 A C -1.226 176.322 177.584 -0.060 0.000 1.075 4045 A CA -0.285 51.723 52.037 -0.047 0.000 0.680 4045 A CB 1.829 20.899 19.000 0.116 0.000 1.279 4045 A HN -0.114 nan 8.150 nan 0.000 0.411 4046 S N 0.640 116.190 115.700 -0.250 0.000 2.736 4046 S HA 0.666 5.143 4.470 0.011 0.000 0.285 4046 S C -1.717 172.606 174.600 -0.461 0.000 1.163 4046 S CA -0.478 57.614 58.200 -0.180 0.000 1.025 4046 S CB 0.370 63.517 63.200 -0.089 0.000 1.030 4046 S HN 0.708 nan 8.310 nan 0.000 0.486 4047 H N 3.512 122.678 119.070 0.160 0.000 2.856 4047 H HA 0.514 5.076 4.556 0.011 0.000 0.355 4047 H C 0.497 175.939 175.328 0.190 0.000 1.079 4047 H CA -0.495 55.656 56.048 0.172 0.000 1.240 4047 H CB 1.532 31.418 29.762 0.207 0.000 1.701 4047 H HN 0.778 nan 8.280 nan 0.000 0.527 4048 R N 0.470 121.090 120.500 0.200 0.000 3.726 4048 R HA -0.225 4.121 4.340 0.011 0.000 0.510 4048 R C 1.098 177.321 176.300 -0.128 0.000 0.241 4048 R CA 1.821 57.945 56.100 0.041 0.000 1.592 4048 R CB -0.732 29.617 30.300 0.082 0.000 0.955 4048 R HN 0.768 nan 8.270 nan 0.000 0.585 4049 E N 2.026 121.953 120.200 -0.456 0.000 2.494 4049 E HA -0.011 4.345 4.350 0.011 0.000 0.193 4049 E C -0.083 176.249 176.600 -0.447 0.000 1.074 4049 E CA 0.753 56.863 56.400 -0.483 0.000 0.867 4049 E CB 0.016 29.389 29.700 -0.545 0.000 0.924 4049 E HN 0.371 nan 8.360 nan 0.000 0.502 4050 F N 1.658 121.662 119.950 0.090 0.000 2.291 4050 F HA 0.291 4.824 4.527 0.010 0.000 0.368 4050 F C 0.155 176.020 175.800 0.108 0.000 1.085 4050 F CA -0.741 57.323 58.000 0.106 0.000 1.165 4050 F CB 1.343 40.425 39.000 0.137 0.000 1.429 4050 F HN -0.314 nan 8.300 nan 0.000 0.503 4051 T N 1.939 116.632 114.554 0.231 0.000 2.767 4051 T HA 0.451 4.807 4.350 0.011 0.000 0.284 4051 T C -0.167 174.692 174.700 0.264 0.000 0.973 4051 T CA -0.710 61.517 62.100 0.211 0.000 0.996 4051 T CB 1.054 70.031 68.868 0.182 0.000 0.927 4051 T HN 0.521 nan 8.240 nan 0.000 0.456 4052 S N 2.318 118.171 115.700 0.255 0.000 2.521 4052 S HA 0.775 5.251 4.470 0.011 0.000 0.295 4052 S C -1.549 173.220 174.600 0.281 0.000 1.098 4052 S CA -1.014 57.339 58.200 0.255 0.000 0.999 4052 S CB 1.234 64.533 63.200 0.165 0.000 1.034 4052 S HN 0.657 nan 8.310 nan 0.000 0.483 4053 W N 1.066 122.385 121.300 0.032 0.000 2.864 4053 W HA 0.664 5.331 4.660 0.010 0.000 0.343 4053 W C 0.204 176.730 176.519 0.012 0.000 1.109 4053 W CA -0.833 56.524 57.345 0.019 0.000 1.192 4053 W CB 1.880 31.348 29.460 0.014 0.000 1.426 4053 W HN 0.751 nan 8.180 nan 0.000 0.529 4054 R N 1.484 122.102 120.500 0.196 0.000 2.664 4054 R HA 0.901 5.247 4.340 0.011 0.000 0.286 4054 R C -0.698 175.697 176.300 0.159 0.000 0.967 4054 R CA -0.385 55.791 56.100 0.126 0.000 0.933 4054 R CB 1.554 31.882 30.300 0.046 0.000 1.146 4054 R HN 0.637 nan 8.270 nan 0.000 0.468 4055 A N 2.124 125.009 122.820 0.108 0.000 2.533 4055 A HA 0.475 4.801 4.320 0.011 0.000 0.293 4055 A C -1.624 175.988 177.584 0.047 0.000 1.228 4055 A CA -0.688 51.404 52.037 0.091 0.000 0.689 4055 A CB 1.802 20.858 19.000 0.094 0.000 1.303 4055 A HN 0.715 nan 8.150 nan 0.000 0.444 4056 E N -0.509 119.712 120.200 0.035 0.000 2.248 4056 E HA 0.593 4.950 4.350 0.011 0.000 0.267 4056 E C -2.248 174.358 176.600 0.010 0.000 0.877 4056 E CA -0.587 55.824 56.400 0.018 0.000 0.759 4056 E CB 1.875 31.584 29.700 0.016 0.000 1.182 4056 E HN 0.447 nan 8.360 nan 0.000 0.418 4057 L N 4.384 125.607 121.223 0.001 0.000 2.446 4057 L HA 0.317 4.664 4.340 0.011 0.000 0.268 4057 L C -1.292 175.573 176.870 -0.008 0.000 0.975 4057 L CA -0.089 54.748 54.840 -0.005 0.000 0.848 4057 L CB 1.400 43.453 42.059 -0.010 0.000 1.225 4057 L HN 0.622 nan 8.230 nan 0.000 0.410 4058 D N 4.110 124.506 120.400 -0.007 0.000 2.751 4058 D HA -0.181 4.465 4.640 0.011 0.000 0.233 4058 D C 1.169 177.465 176.300 -0.007 0.000 1.149 4058 D CA 1.693 55.688 54.000 -0.008 0.000 0.682 4058 D CB -1.194 39.599 40.800 -0.011 0.000 1.068 4058 D HN 1.189 nan 8.370 nan 0.000 0.429 4059 G N -1.012 107.786 108.800 -0.004 0.000 2.159 4059 G HA2 -0.367 3.599 3.960 0.011 0.000 0.256 4059 G HA3 -0.367 3.599 3.960 0.011 0.000 0.256 4059 G C 0.229 175.125 174.900 -0.005 0.000 0.977 4059 G CA 0.676 45.773 45.100 -0.004 0.000 0.652 4059 G HN 0.503 nan 8.290 nan 0.000 0.531 4060 K N 0.416 120.812 120.400 -0.007 0.000 2.221 4060 K HA 0.711 5.037 4.320 0.011 0.000 0.258 4060 K C 0.428 177.023 176.600 -0.009 0.000 0.944 4060 K CA -0.164 56.117 56.287 -0.011 0.000 0.823 4060 K CB 2.015 34.505 32.500 -0.016 0.000 1.113 4060 K HN 0.466 nan 8.250 nan 0.000 0.431 4061 A N 2.039 124.853 122.820 -0.010 0.000 2.477 4061 A HA 0.352 4.679 4.320 0.011 0.000 0.246 4061 A C 0.029 177.605 177.584 -0.013 0.000 1.078 4061 A CA -0.362 51.672 52.037 -0.006 0.000 0.770 4061 A CB -0.005 18.990 19.000 -0.007 0.000 1.011 4061 A HN 0.516 nan 8.150 nan 0.000 0.494 4062 V N 1.092 121.005 119.914 -0.002 0.000 2.789 4062 V HA 0.672 4.799 4.120 0.011 0.000 0.311 4062 V C -0.520 175.583 176.094 0.014 0.000 1.073 4062 V CA -1.060 61.234 62.300 -0.009 0.000 0.921 4062 V CB 1.607 33.425 31.823 -0.008 0.000 1.009 4062 V HN 0.642 nan 8.190 nan 0.000 0.426 4063 I N 3.826 124.396 120.570 0.001 0.000 2.385 4063 I HA 0.554 4.730 4.170 0.011 0.000 0.294 4063 I C -0.143 176.007 176.117 0.055 0.000 0.988 4063 I CA -0.541 60.781 61.300 0.037 0.000 1.265 4063 I CB 1.856 39.865 38.000 0.016 0.000 1.388 4063 I HN 0.543 nan 8.210 nan 0.000 0.480 4064 V N 5.437 125.416 119.914 0.108 0.000 2.409 4064 V HA 0.432 4.559 4.120 0.011 0.000 0.291 4064 V C -0.357 175.827 176.094 0.150 0.000 1.020 4064 V CA -0.492 61.871 62.300 0.104 0.000 0.848 4064 V CB 1.983 33.851 31.823 0.074 0.000 0.990 4064 V HN 0.895 nan 8.190 nan 0.000 0.430 4065 C N 4.965 124.349 119.300 0.141 0.000 2.551 4065 C HA 0.690 5.156 4.460 0.011 0.000 0.332 4065 C C 0.518 175.615 174.990 0.180 0.000 1.139 4065 C CA -0.391 58.735 59.018 0.180 0.000 1.328 4065 C CB 1.120 28.967 27.740 0.179 0.000 1.903 4065 C HN 1.059 nan 8.230 nan 0.000 0.459 4066 S N 3.284 119.097 115.700 0.189 0.000 2.585 4066 S HA 0.362 4.838 4.470 0.011 0.000 0.273 4066 S C 0.940 175.683 174.600 0.238 0.000 1.339 4066 S CA 0.412 58.705 58.200 0.155 0.000 1.028 4066 S CB 1.304 64.559 63.200 0.092 0.000 0.906 4066 S HN 1.050 nan 8.310 nan 0.000 0.528 4067 T N -1.431 113.221 114.554 0.164 0.000 3.014 4067 T HA 0.513 4.870 4.350 0.011 0.000 0.250 4067 T C 1.186 175.930 174.700 0.074 0.000 1.060 4067 T CA 0.287 62.512 62.100 0.208 0.000 1.040 4067 T CB -0.937 68.005 68.868 0.123 0.000 0.971 4067 T HN 1.923 nan 8.240 nan 0.000 0.497 4068 G N 1.553 110.327 108.800 -0.043 0.000 2.855 4068 G HA2 -0.138 3.828 3.960 0.011 0.000 0.352 4068 G HA3 -0.138 3.828 3.960 0.011 0.000 0.352 4068 G C -0.546 174.326 174.900 -0.047 0.000 1.415 4068 G CA -0.494 44.539 45.100 -0.112 0.000 0.871 4068 G HN 0.647 nan 8.290 nan 0.000 0.543 4069 I N 2.163 122.700 120.570 -0.056 0.000 2.416 4069 I HA 0.508 4.685 4.170 0.011 0.000 0.288 4069 I C 1.127 177.233 176.117 -0.018 0.000 1.051 4069 I CA 1.215 62.497 61.300 -0.030 0.000 1.375 4069 I CB 0.550 38.526 38.000 -0.040 0.000 1.407 4069 I HN 1.942 nan 8.210 nan 0.000 0.516 4070 G N 3.909 112.707 108.800 -0.003 0.000 2.629 4070 G HA2 -0.072 3.894 3.960 0.011 0.000 0.686 4070 G HA3 -0.072 3.894 3.960 0.011 0.000 0.686 4070 G C 0.529 175.431 174.900 0.004 0.000 1.232 4070 G CA -0.500 44.600 45.100 -0.000 0.000 0.803 4070 G HN 0.915 nan 8.290 nan 0.000 0.638 4071 G N 0.646 109.447 108.800 0.001 0.000 2.476 4071 G HA2 -0.018 3.948 3.960 0.011 0.000 0.218 4071 G HA3 -0.018 3.948 3.960 0.011 0.000 0.218 4071 G C 0.162 175.065 174.900 0.005 0.000 1.164 4071 G CA 2.280 47.381 45.100 0.001 0.000 0.768 4071 G HN 0.706 nan 8.290 nan 0.000 0.560 4072 P HA -0.136 nan 4.420 nan 0.000 0.214 4072 P C 2.511 179.834 177.300 0.039 0.000 1.163 4072 P CA 2.542 65.638 63.100 -0.005 0.000 0.889 4072 P CB -0.288 31.402 31.700 -0.017 0.000 0.790 4073 S N -1.964 113.773 115.700 0.062 0.000 2.383 4073 S HA -0.132 4.344 4.470 0.011 0.000 0.227 4073 S C 1.955 176.691 174.600 0.226 0.000 1.026 4073 S CA 1.857 60.161 58.200 0.174 0.000 0.981 4073 S CB -2.018 61.221 63.200 0.064 0.000 0.818 4073 S HN 0.090 nan 8.310 nan 0.000 0.472 4074 T N 3.159 117.778 114.554 0.109 0.000 2.665 4074 T HA -0.151 4.205 4.350 0.011 0.000 0.268 4074 T C 2.346 177.042 174.700 -0.008 0.000 1.035 4074 T CA 2.065 64.198 62.100 0.056 0.000 1.151 4074 T CB -0.859 68.011 68.868 0.002 0.000 0.862 4074 T HN 0.810 nan 8.240 nan 0.000 0.438 4075 S N 1.245 116.948 115.700 0.004 0.000 2.399 4075 S HA -0.050 4.427 4.470 0.011 0.000 0.231 4075 S C 2.078 176.680 174.600 0.004 0.000 1.022 4075 S CA 0.871 59.080 58.200 0.014 0.000 0.983 4075 S CB -0.773 62.536 63.200 0.181 0.000 0.803 4075 S HN 0.510 nan 8.310 nan 0.000 0.480 4076 I N 2.211 122.772 120.570 -0.016 0.000 2.163 4076 I HA -0.111 4.065 4.170 0.011 0.000 0.240 4076 I C 3.136 179.127 176.117 -0.209 0.000 1.081 4076 I CA 1.126 62.352 61.300 -0.124 0.000 1.353 4076 I CB -0.749 37.092 38.000 -0.265 0.000 1.054 4076 I HN 0.426 nan 8.210 nan 0.000 0.407 4077 A N 0.479 123.176 122.820 -0.205 0.000 1.883 4077 A HA -0.171 4.155 4.320 0.011 0.000 0.217 4077 A C 2.423 179.962 177.584 -0.075 0.000 1.186 4077 A CA 1.977 53.906 52.037 -0.181 0.000 0.624 4077 A CB -1.049 17.985 19.000 0.058 0.000 0.822 4077 A HN 0.245 nan 8.150 nan 0.000 0.444 4078 V N 0.153 119.978 119.914 -0.148 0.000 2.295 4078 V HA -0.246 3.881 4.120 0.011 0.000 0.246 4078 V C 2.636 178.611 176.094 -0.200 0.000 1.049 4078 V CA 2.471 64.548 62.300 -0.372 0.000 1.024 4078 V CB -0.778 30.628 31.823 -0.695 0.000 0.648 4078 V HN 0.767 nan 8.190 nan 0.000 0.447 4079 E N 0.912 121.037 120.200 -0.125 0.000 2.058 4079 E HA -0.245 4.111 4.350 0.011 0.000 0.194 4079 E C 2.079 178.679 176.600 0.001 0.000 0.997 4079 E CA 2.017 58.400 56.400 -0.029 0.000 0.801 4079 E CB -0.303 29.421 29.700 0.040 0.000 0.746 4079 E HN 0.686 nan 8.360 nan 0.000 0.450 4080 E N -0.091 120.093 120.200 -0.027 0.000 2.107 4080 E HA -0.101 4.255 4.350 0.011 0.000 0.191 4080 E C 2.303 178.907 176.600 0.006 0.000 0.982 4080 E CA 0.935 57.312 56.400 -0.039 0.000 0.809 4080 E CB -0.139 29.510 29.700 -0.085 0.000 0.756 4080 E HN 0.300 nan 8.360 nan 0.000 0.459 4081 L N 0.734 122.001 121.223 0.074 0.000 2.046 4081 L HA -0.190 4.156 4.340 0.011 0.000 0.208 4081 L C 2.598 179.573 176.870 0.175 0.000 1.077 4081 L CA 1.001 55.932 54.840 0.151 0.000 0.747 4081 L CB -0.457 41.792 42.059 0.318 0.000 0.896 4081 L HN 0.149 nan 8.230 nan 0.000 0.432 4082 A N -0.499 122.478 122.820 0.261 0.000 1.902 4082 A HA -0.257 4.069 4.320 0.011 0.000 0.217 4082 A C 2.202 179.834 177.584 0.081 0.000 1.181 4082 A CA 1.543 53.706 52.037 0.210 0.000 0.623 4082 A CB -0.489 18.624 19.000 0.189 0.000 0.818 4082 A HN 0.475 nan 8.150 nan 0.000 0.443 4083 Q N -0.610 119.214 119.800 0.040 0.000 2.181 4083 Q HA -0.097 4.249 4.340 0.011 0.000 0.205 4083 Q C 1.784 177.775 176.000 -0.014 0.000 0.980 4083 Q CA 1.344 57.144 55.803 -0.005 0.000 0.862 4083 Q CB -0.301 28.408 28.738 -0.049 0.000 0.905 4083 Q HN 0.686 nan 8.270 nan 0.000 0.429 4084 L N -1.516 119.703 121.223 -0.007 0.000 2.492 4084 L HA 0.087 4.434 4.340 0.011 0.000 0.223 4084 L C 1.261 178.123 176.870 -0.014 0.000 1.132 4084 L CA 0.624 55.454 54.840 -0.017 0.000 0.850 4084 L CB 0.232 42.282 42.059 -0.015 0.000 0.966 4084 L HN 0.441 nan 8.230 nan 0.000 0.454 4085 G N -0.612 108.185 108.800 -0.004 0.000 2.227 4085 G HA2 -0.159 3.808 3.960 0.011 0.000 0.168 4085 G HA3 -0.159 3.808 3.960 0.011 0.000 0.168 4085 G C 0.192 175.066 174.900 -0.043 0.000 1.006 4085 G CA -0.730 44.360 45.100 -0.016 0.000 0.684 4085 G HN 0.026 nan 8.290 nan 0.000 0.489 4086 I N 1.341 121.872 120.570 -0.065 0.000 2.556 4086 I HA 0.325 4.502 4.170 0.011 0.000 0.284 4086 I C 1.270 177.265 176.117 -0.203 0.000 1.114 4086 I CA 0.231 61.395 61.300 -0.227 0.000 1.418 4086 I CB 1.019 38.763 38.000 -0.428 0.000 1.394 4086 I HN 0.087 nan 8.210 nan 0.000 0.552 4087 R N 2.977 123.333 120.500 -0.240 0.000 2.469 4087 R HA 0.194 4.540 4.340 0.011 0.000 0.250 4087 R C -0.186 176.063 176.300 -0.085 0.000 0.909 4087 R CA 0.218 56.275 56.100 -0.072 0.000 1.050 4087 R CB 0.549 30.833 30.300 -0.028 0.000 1.256 4087 R HN 0.525 nan 8.270 nan 0.000 0.550 4088 T N 1.326 115.700 114.554 -0.300 0.000 2.841 4088 T HA 0.578 4.935 4.350 0.011 0.000 0.285 4088 T C -1.012 173.443 174.700 -0.408 0.000 0.991 4088 T CA -0.291 61.699 62.100 -0.184 0.000 0.966 4088 T CB 1.221 70.025 68.868 -0.106 0.000 0.962 4088 T HN -0.168 nan 8.240 nan 0.000 0.438 4089 F N 2.610 122.553 119.950 -0.010 0.000 2.493 4089 F HA 0.569 5.104 4.527 0.013 0.000 0.329 4089 F C -0.234 175.560 175.800 -0.010 0.000 1.126 4089 F CA -1.085 56.909 58.000 -0.010 0.000 0.937 4089 F CB 1.386 40.375 39.000 -0.018 0.000 1.146 4089 F HN 0.223 nan 8.300 nan 0.000 0.442 4090 L N 4.278 125.580 121.223 0.132 0.000 2.318 4090 L HA 0.505 4.852 4.340 0.011 0.000 0.277 4090 L C -0.026 176.894 176.870 0.083 0.000 1.008 4090 L CA -0.681 54.207 54.840 0.080 0.000 0.846 4090 L CB 1.637 43.714 42.059 0.029 0.000 1.220 4090 L HN 0.597 nan 8.230 nan 0.000 0.423 4091 R N 4.103 124.648 120.500 0.074 0.000 2.340 4091 R HA 0.423 4.769 4.340 0.011 0.000 0.300 4091 R C -0.854 175.468 176.300 0.036 0.000 1.069 4091 R CA -0.383 55.751 56.100 0.057 0.000 0.984 4091 R CB 1.085 31.410 30.300 0.043 0.000 1.003 4091 R HN 0.494 nan 8.270 nan 0.000 0.459 4092 I N 4.783 125.372 120.570 0.032 0.000 2.410 4092 I HA 0.491 4.667 4.170 0.011 0.000 0.286 4092 I C -0.630 175.499 176.117 0.021 0.000 1.009 4092 I CA -0.029 61.284 61.300 0.022 0.000 1.111 4092 I CB 1.043 39.052 38.000 0.014 0.000 1.262 4092 I HN 0.888 nan 8.210 nan 0.000 0.443 4093 G N 4.935 113.747 108.800 0.021 0.000 3.042 4093 G HA2 0.692 4.659 3.960 0.011 0.000 0.278 4093 G HA3 0.692 4.659 3.960 0.011 0.000 0.278 4093 G C -0.798 174.116 174.900 0.023 0.000 1.371 4093 G CA -0.389 44.724 45.100 0.021 0.000 1.009 4093 G HN 0.566 nan 8.290 nan 0.000 0.523 4094 T N -2.852 111.718 114.554 0.027 0.000 2.945 4094 T HA 0.724 5.081 4.350 0.011 0.000 0.286 4094 T C -0.328 174.396 174.700 0.040 0.000 1.025 4094 T CA -0.636 61.484 62.100 0.034 0.000 1.039 4094 T CB 1.992 70.883 68.868 0.039 0.000 1.068 4094 T HN 0.788 nan 8.240 nan 0.000 0.497 4095 T N -0.352 114.226 114.554 0.039 0.000 2.889 4095 T HA 0.636 4.993 4.350 0.011 0.000 0.315 4095 T C -0.546 174.173 174.700 0.032 0.000 1.291 4095 T CA -0.466 61.655 62.100 0.036 0.000 1.028 4095 T CB 1.314 70.197 68.868 0.026 0.000 1.235 4095 T HN 1.145 nan 8.240 nan 0.000 0.491 4096 G N 1.739 110.560 108.800 0.034 0.000 2.335 4096 G HA2 0.640 4.607 3.960 0.011 0.000 0.314 4096 G HA3 0.640 4.607 3.960 0.011 0.000 0.314 4096 G C 0.005 174.919 174.900 0.024 0.000 1.129 4096 G CA -0.241 44.877 45.100 0.030 0.000 0.912 4096 G HN 0.986 nan 8.290 nan 0.000 0.443 4097 A N 2.276 125.096 122.820 -0.001 0.000 2.388 4097 A HA 0.519 4.846 4.320 0.011 0.000 0.257 4097 A C 1.113 178.669 177.584 -0.046 0.000 1.095 4097 A CA -0.420 51.595 52.037 -0.037 0.000 0.791 4097 A CB 0.232 19.210 19.000 -0.037 0.000 1.029 4097 A HN 1.269 nan 8.150 nan 0.000 0.489 4098 I N -1.785 118.728 120.570 -0.094 0.000 4.154 4098 I HA 0.233 4.410 4.170 0.011 0.000 0.334 4098 I C -0.145 175.921 176.117 -0.086 0.000 1.371 4098 I CA -0.283 60.965 61.300 -0.086 0.000 1.110 4098 I CB 0.205 38.112 38.000 -0.155 0.000 1.085 4098 I HN 0.344 nan 8.210 nan 0.000 0.398 4099 Q N 2.765 122.499 119.800 -0.109 0.000 2.241 4099 Q HA 0.363 4.709 4.340 0.011 0.000 0.254 4099 Q C -1.749 174.150 176.000 -0.167 0.000 0.917 4099 Q CA -2.148 53.575 55.803 -0.132 0.000 0.919 4099 Q CB 1.675 30.328 28.738 -0.142 0.000 1.237 4099 Q HN 0.039 nan 8.270 nan 0.000 0.434 4100 P HA -0.161 nan 4.420 nan 0.000 0.218 4100 P C 0.382 177.483 177.300 -0.331 0.000 1.148 4100 P CA 1.576 64.470 63.100 -0.343 0.000 0.822 4100 P CB 0.340 31.718 31.700 -0.535 0.000 0.784 4101 H N -1.423 117.614 119.070 -0.055 0.000 2.520 4101 H HA 0.313 4.875 4.556 0.011 0.000 0.284 4101 H C 0.845 176.129 175.328 -0.072 0.000 1.037 4101 H CA -0.368 55.653 56.048 -0.045 0.000 1.168 4101 H CB -0.004 29.741 29.762 -0.029 0.000 1.497 4101 H HN 0.221 nan 8.280 nan 0.000 0.547 4102 I N 2.591 123.126 120.570 -0.057 0.000 2.297 4102 I HA 0.059 4.235 4.170 0.011 0.000 0.291 4102 I C 0.039 176.161 176.117 0.007 0.000 1.033 4102 I CA -0.379 60.871 61.300 -0.082 0.000 1.253 4102 I CB 0.579 38.462 38.000 -0.194 0.000 1.396 4102 I HN -0.001 nan 8.210 nan 0.000 0.476 4103 N N 5.183 123.920 118.700 0.063 0.000 2.495 4103 N HA 0.298 5.045 4.740 0.011 0.000 0.280 4103 N C -0.345 175.183 175.510 0.031 0.000 1.168 4103 N CA -0.595 52.482 53.050 0.044 0.000 0.978 4103 N CB 1.917 40.434 38.487 0.052 0.000 1.191 4103 N HN 0.159 nan 8.380 nan 0.000 0.497 4104 V N 0.875 120.799 119.914 0.015 0.000 2.617 4104 V HA 0.160 4.286 4.120 0.011 0.000 0.304 4104 V C 1.544 177.630 176.094 -0.013 0.000 1.040 4104 V CA 1.585 63.888 62.300 0.005 0.000 1.149 4104 V CB 0.105 31.930 31.823 0.003 0.000 0.914 4104 V HN 1.066 nan 8.190 nan 0.000 0.487 4105 G N 3.762 112.548 108.800 -0.023 0.000 2.234 4105 G HA2 -0.194 3.772 3.960 0.011 0.000 0.235 4105 G HA3 -0.194 3.772 3.960 0.011 0.000 0.235 4105 G C -0.013 174.852 174.900 -0.059 0.000 0.997 4105 G CA 0.057 45.114 45.100 -0.072 0.000 0.623 4105 G HN 0.684 nan 8.290 nan 0.000 0.514 4106 D N 0.226 120.629 120.400 0.005 0.000 2.400 4106 D HA 0.447 5.094 4.640 0.011 0.000 0.238 4106 D C 0.517 176.852 176.300 0.059 0.000 1.157 4106 D CA 0.217 54.249 54.000 0.053 0.000 0.889 4106 D CB 1.533 42.419 40.800 0.144 0.000 1.199 4106 D HN 0.235 nan 8.370 nan 0.000 0.436 4107 V N 2.575 122.529 119.914 0.065 0.000 2.417 4107 V HA 0.324 4.451 4.120 0.011 0.000 0.291 4107 V C -0.003 176.129 176.094 0.063 0.000 1.024 4107 V CA -0.692 61.644 62.300 0.059 0.000 0.861 4107 V CB 1.175 33.033 31.823 0.058 0.000 0.985 4107 V HN 0.279 nan 8.190 nan 0.000 0.436 4108 L N 5.622 126.881 121.223 0.059 0.000 2.325 4108 L HA 0.599 4.945 4.340 0.011 0.000 0.281 4108 L C -0.644 176.246 176.870 0.034 0.000 1.004 4108 L CA -0.758 54.120 54.840 0.063 0.000 0.823 4108 L CB 1.960 44.052 42.059 0.055 0.000 1.236 4108 L HN 0.335 nan 8.230 nan 0.000 0.415 4109 V N 2.048 121.979 119.914 0.028 0.000 2.370 4109 V HA 0.271 4.397 4.120 0.011 0.000 0.279 4109 V C 0.383 176.482 176.094 0.009 0.000 1.029 4109 V CA -0.372 61.933 62.300 0.010 0.000 0.870 4109 V CB 1.611 33.431 31.823 -0.005 0.000 0.984 4109 V HN 0.717 nan 8.190 nan 0.000 0.451 4110 T N 3.641 118.196 114.554 0.002 0.000 2.749 4110 T HA 0.193 4.550 4.350 0.011 0.000 0.295 4110 T C 1.353 176.053 174.700 0.000 0.000 0.936 4110 T CA 0.195 62.293 62.100 -0.003 0.000 1.060 4110 T CB 1.190 70.053 68.868 -0.008 0.000 0.904 4110 T HN 0.969 nan 8.240 nan 0.000 0.500 4111 T N 0.849 115.405 114.554 0.003 0.000 2.937 4111 T HA 0.462 4.818 4.350 0.011 0.000 0.260 4111 T C 0.746 175.452 174.700 0.011 0.000 1.051 4111 T CA 0.308 62.416 62.100 0.014 0.000 1.141 4111 T CB 0.149 69.030 68.868 0.022 0.000 0.879 4111 T HN 0.759 nan 8.240 nan 0.000 0.459 4112 A N -0.048 122.769 122.820 -0.005 0.000 2.601 4112 A HA 0.678 5.004 4.320 0.011 0.000 0.291 4112 A C -1.113 176.451 177.584 -0.034 0.000 1.075 4112 A CA -0.857 51.173 52.037 -0.012 0.000 0.671 4112 A CB 1.236 20.228 19.000 -0.014 0.000 1.277 4112 A HN 0.217 nan 8.150 nan 0.000 0.417 4113 S N -0.257 115.421 115.700 -0.037 0.000 2.513 4113 S HA 0.583 5.060 4.470 0.011 0.000 0.299 4113 S C -0.390 174.153 174.600 -0.094 0.000 1.087 4113 S CA -0.564 57.595 58.200 -0.069 0.000 1.012 4113 S CB 1.681 64.853 63.200 -0.047 0.000 1.044 4113 S HN 0.911 nan 8.310 nan 0.000 0.485 4114 V N 3.342 123.145 119.914 -0.185 0.000 2.479 4114 V HA 0.151 4.277 4.120 0.011 0.000 0.281 4114 V C 0.618 176.620 176.094 -0.153 0.000 1.031 4114 V CA 0.079 62.225 62.300 -0.257 0.000 1.038 4114 V CB -0.196 31.250 31.823 -0.627 0.000 0.981 4114 V HN 0.700 nan 8.190 nan 0.000 0.478 4115 R N 5.342 125.806 120.500 -0.060 0.000 2.891 4115 R HA 0.327 4.674 4.340 0.011 0.000 0.248 4115 R C 0.063 176.397 176.300 0.057 0.000 1.439 4115 R CA -0.143 55.966 56.100 0.015 0.000 1.288 4115 R CB 0.043 30.378 30.300 0.058 0.000 1.212 4115 R HN 0.674 nan 8.270 nan 0.000 0.605 4116 L N 1.946 123.206 121.223 0.061 0.000 2.783 4116 L HA 0.130 4.477 4.340 0.011 0.000 0.236 4116 L C 0.302 177.257 176.870 0.141 0.000 1.225 4116 L CA -0.230 54.714 54.840 0.173 0.000 1.026 4116 L CB -0.679 41.519 42.059 0.232 0.000 1.314 4116 L HN 0.497 nan 8.230 nan 0.000 0.489 4117 D N -1.259 119.200 120.400 0.099 0.000 2.467 4117 D HA 0.302 4.948 4.640 0.011 0.000 0.245 4117 D C 0.741 177.095 176.300 0.090 0.000 1.038 4117 D CA -0.374 53.672 54.000 0.076 0.000 1.038 4117 D CB 1.978 42.806 40.800 0.048 0.000 1.278 4117 D HN -0.068 nan 8.370 nan 0.000 0.564 4118 G N -1.031 107.808 108.800 0.064 0.000 2.724 4118 G HA2 0.216 4.182 3.960 0.011 0.000 0.205 4118 G HA3 0.216 4.182 3.960 0.011 0.000 0.205 4118 G C 1.305 176.227 174.900 0.037 0.000 1.112 4118 G CA 0.587 45.732 45.100 0.075 0.000 0.793 4118 G HN 0.615 nan 8.290 nan 0.000 0.526 4119 A N 1.784 124.570 122.820 -0.056 0.000 1.969 4119 A HA -0.008 4.318 4.320 0.011 0.000 0.218 4119 A C 2.681 180.362 177.584 0.162 0.000 1.169 4119 A CA 2.379 54.337 52.037 -0.131 0.000 0.635 4119 A CB -0.695 18.276 19.000 -0.048 0.000 0.810 4119 A HN 0.713 nan 8.150 nan 0.000 0.445 4120 S N 0.363 116.172 115.700 0.183 0.000 2.383 4120 S HA -0.153 4.323 4.470 0.011 0.000 0.229 4120 S C 1.723 176.483 174.600 0.267 0.000 1.030 4120 S CA 1.579 59.926 58.200 0.245 0.000 1.002 4120 S CB -0.805 62.483 63.200 0.147 0.000 0.829 4120 S HN 0.455 nan 8.310 nan 0.000 0.467 4121 L N 0.815 122.173 121.223 0.225 0.000 2.456 4121 L HA -0.006 4.340 4.340 0.011 0.000 0.224 4121 L C 2.329 179.282 176.870 0.139 0.000 1.148 4121 L CA 1.045 55.994 54.840 0.182 0.000 0.825 4121 L CB -0.695 41.466 42.059 0.170 0.000 0.937 4121 L HN 0.504 nan 8.230 nan 0.000 0.450 4122 H N -1.813 117.201 119.070 -0.093 0.000 2.547 4122 H HA 0.022 4.584 4.556 0.010 0.000 0.266 4122 H C 1.259 176.208 175.328 -0.632 0.000 0.988 4122 H CA 0.613 56.451 56.048 -0.349 0.000 1.147 4122 H CB 0.417 29.911 29.762 -0.447 0.000 1.365 4122 H HN 0.361 nan 8.280 nan 0.000 0.589 4123 F N -0.326 119.647 119.950 0.040 0.000 2.667 4123 F HA 0.431 4.964 4.527 0.010 0.000 0.288 4123 F C 0.858 176.566 175.800 -0.153 0.000 1.086 4123 F CA -0.011 57.952 58.000 -0.062 0.000 1.297 4123 F CB 1.034 39.982 39.000 -0.085 0.000 1.059 4123 F HN -0.039 nan 8.300 nan 0.000 0.624 4124 A N 0.349 123.187 122.820 0.030 0.000 2.589 4124 A HA 0.629 4.956 4.320 0.011 0.000 0.296 4124 A C -2.808 174.798 177.584 0.037 0.000 1.062 4124 A CA -1.425 50.559 52.037 -0.088 0.000 0.686 4124 A CB 0.696 19.439 19.000 -0.429 0.000 1.282 4124 A HN -0.182 nan 8.150 nan 0.000 0.404 4125 P HA 0.145 nan 4.420 nan 0.000 0.272 4125 P C 0.838 178.222 177.300 0.139 0.000 1.240 4125 P CA -0.259 62.893 63.100 0.087 0.000 0.791 4125 P CB 0.466 32.212 31.700 0.077 0.000 0.978 4126 M N 1.230 120.897 119.600 0.113 0.000 2.202 4126 M HA -0.188 4.298 4.480 0.011 0.000 0.262 4126 M C 1.815 178.192 176.300 0.128 0.000 1.063 4126 M CA 1.736 57.107 55.300 0.118 0.000 1.097 4126 M CB -1.207 31.447 32.600 0.091 0.000 1.382 4126 M HN 0.441 nan 8.290 nan 0.000 0.413 4127 E N -1.227 119.047 120.200 0.123 0.000 2.265 4127 E HA -0.191 4.165 4.350 0.011 0.000 0.196 4127 E C 0.371 177.043 176.600 0.119 0.000 0.996 4127 E CA 0.307 56.768 56.400 0.102 0.000 0.832 4127 E CB -0.866 28.884 29.700 0.084 0.000 0.756 4127 E HN 0.476 nan 8.360 nan 0.000 0.491 4128 F N 3.999 123.971 119.950 0.037 0.000 2.495 4128 F HA 0.179 4.709 4.527 0.005 0.000 0.365 4128 F C -2.028 173.791 175.800 0.032 0.000 1.090 4128 F CA -2.685 55.337 58.000 0.036 0.000 1.235 4128 F CB 0.713 39.741 39.000 0.046 0.000 1.119 4128 F HN -0.132 nan 8.300 nan 0.000 0.562 4129 P HA 0.158 nan 4.420 nan 0.000 0.281 4129 P C -1.222 176.097 177.300 0.030 0.000 1.252 4129 P CA -0.411 62.598 63.100 -0.152 0.000 0.778 4129 P CB 1.259 32.806 31.700 -0.256 0.000 0.895 4130 A N 4.007 126.878 122.820 0.085 0.000 3.048 4130 A HA 0.237 4.564 4.320 0.011 0.000 0.264 4130 A C 0.310 177.923 177.584 0.047 0.000 1.796 4130 A CA -0.268 51.829 52.037 0.100 0.000 1.445 4130 A CB -1.035 18.002 19.000 0.062 0.000 1.074 4130 A HN 0.469 nan 8.150 nan 0.000 0.621 4131 V N 1.734 121.676 119.914 0.048 0.000 2.472 4131 V HA 0.682 4.808 4.120 0.011 0.000 0.290 4131 V C 0.661 176.785 176.094 0.050 0.000 1.037 4131 V CA -0.221 62.093 62.300 0.024 0.000 0.908 4131 V CB 1.318 33.132 31.823 -0.016 0.000 0.985 4131 V HN 0.891 nan 8.190 nan 0.000 0.454 4132 A N 4.340 127.186 122.820 0.043 0.000 2.366 4132 A HA 0.368 4.694 4.320 0.011 0.000 0.249 4132 A C 0.097 177.726 177.584 0.073 0.000 1.084 4132 A CA -0.161 51.905 52.037 0.049 0.000 0.794 4132 A CB 0.122 19.140 19.000 0.031 0.000 1.034 4132 A HN 1.035 nan 8.150 nan 0.000 0.491 4133 D N -0.033 120.412 120.400 0.075 0.000 2.424 4133 D HA 0.106 4.753 4.640 0.011 0.000 0.244 4133 D C 0.671 177.037 176.300 0.111 0.000 1.134 4133 D CA 0.020 54.081 54.000 0.100 0.000 0.881 4133 D CB 0.159 41.010 40.800 0.084 0.000 1.191 4133 D HN 0.381 nan 8.370 nan 0.000 0.445 4134 F N 4.022 123.981 119.950 0.015 0.000 2.102 4134 F HA -0.095 4.438 4.527 0.010 0.000 0.298 4134 F C 2.046 177.851 175.800 0.009 0.000 1.105 4134 F CA 1.764 59.769 58.000 0.009 0.000 1.239 4134 F CB -0.409 38.594 39.000 0.005 0.000 0.991 4134 F HN 0.493 nan 8.300 nan 0.000 0.474 4135 A N -0.543 122.286 122.820 0.015 0.000 1.902 4135 A HA -0.213 4.114 4.320 0.011 0.000 0.217 4135 A C 2.358 179.867 177.584 -0.125 0.000 1.181 4135 A CA 1.814 53.803 52.037 -0.080 0.000 0.623 4135 A CB -1.665 17.356 19.000 0.036 0.000 0.818 4135 A HN 0.573 nan 8.150 nan 0.000 0.443 4136 C N -1.169 118.093 119.300 -0.063 0.000 2.429 4136 C HA -0.069 4.398 4.460 0.011 0.000 0.277 4136 C C 3.058 177.994 174.990 -0.089 0.000 1.262 4136 C CA 1.523 60.510 59.018 -0.052 0.000 1.733 4136 C CB -1.486 26.252 27.740 -0.003 0.000 2.010 4136 C HN 0.651 nan 8.230 nan 0.000 0.483 4137 T N 0.556 115.039 114.554 -0.118 0.000 2.708 4137 T HA -0.162 4.195 4.350 0.011 0.000 0.266 4137 T C 1.808 176.389 174.700 -0.198 0.000 1.037 4137 T CA 2.161 64.181 62.100 -0.132 0.000 1.146 4137 T CB -0.562 68.239 68.868 -0.111 0.000 0.865 4137 T HN 0.585 nan 8.240 nan 0.000 0.435 4138 T N 2.105 116.449 114.554 -0.350 0.000 2.684 4138 T HA -0.086 4.271 4.350 0.011 0.000 0.267 4138 T C 2.401 176.988 174.700 -0.188 0.000 1.036 4138 T CA 1.281 63.172 62.100 -0.347 0.000 1.148 4138 T CB -0.622 67.924 68.868 -0.536 0.000 0.863 4138 T HN 0.444 nan 8.240 nan 0.000 0.436 4139 A N 1.002 123.731 122.820 -0.153 0.000 1.908 4139 A HA -0.018 4.308 4.320 0.011 0.000 0.218 4139 A C 2.314 179.853 177.584 -0.076 0.000 1.181 4139 A CA 1.294 53.275 52.037 -0.094 0.000 0.627 4139 A CB -0.849 18.107 19.000 -0.072 0.000 0.818 4139 A HN 0.478 nan 8.150 nan 0.000 0.445 4140 L N -0.759 120.419 121.223 -0.075 0.000 2.056 4140 L HA -0.146 4.201 4.340 0.011 0.000 0.207 4140 L C 2.540 179.377 176.870 -0.056 0.000 1.078 4140 L CA 1.022 55.830 54.840 -0.054 0.000 0.749 4140 L CB -0.473 41.561 42.059 -0.042 0.000 0.901 4140 L HN 0.246 nan 8.230 nan 0.000 0.433 4141 V N -0.572 119.300 119.914 -0.071 0.000 2.343 4141 V HA -0.230 3.896 4.120 0.011 0.000 0.247 4141 V C 2.532 178.590 176.094 -0.059 0.000 1.051 4141 V CA 1.564 63.826 62.300 -0.064 0.000 1.036 4141 V CB -0.451 31.328 31.823 -0.074 0.000 0.654 4141 V HN 0.413 nan 8.190 nan 0.000 0.451 4142 E N 0.329 120.489 120.200 -0.067 0.000 2.106 4142 E HA -0.147 4.210 4.350 0.011 0.000 0.192 4142 E C 2.363 178.933 176.600 -0.049 0.000 0.984 4142 E CA 1.454 57.821 56.400 -0.056 0.000 0.806 4142 E CB -0.527 29.138 29.700 -0.058 0.000 0.750 4142 E HN 0.566 nan 8.360 nan 0.000 0.458 4143 A N 1.479 124.269 122.820 -0.050 0.000 1.933 4143 A HA -0.090 4.237 4.320 0.011 0.000 0.218 4143 A C 2.423 179.978 177.584 -0.049 0.000 1.175 4143 A CA 1.999 54.007 52.037 -0.047 0.000 0.628 4143 A CB -0.547 18.426 19.000 -0.045 0.000 0.814 4143 A HN 0.263 nan 8.150 nan 0.000 0.444 4144 A N -0.074 122.719 122.820 -0.045 0.000 1.902 4144 A HA -0.178 4.149 4.320 0.011 0.000 0.217 4144 A C 2.101 179.658 177.584 -0.044 0.000 1.181 4144 A CA 1.851 53.864 52.037 -0.041 0.000 0.623 4144 A CB -0.427 18.552 19.000 -0.035 0.000 0.818 4144 A HN 0.565 nan 8.150 nan 0.000 0.443 4145 K N -0.194 120.180 120.400 -0.044 0.000 2.057 4145 K HA -0.078 4.248 4.320 0.011 0.000 0.207 4145 K C 2.376 178.951 176.600 -0.042 0.000 1.049 4145 K CA 1.536 57.799 56.287 -0.040 0.000 0.931 4145 K CB -0.222 32.256 32.500 -0.036 0.000 0.714 4145 K HN 0.410 nan 8.250 nan 0.000 0.440 4146 S N 0.897 116.570 115.700 -0.045 0.000 2.355 4146 S HA -0.066 4.411 4.470 0.011 0.000 0.222 4146 S C 1.889 176.453 174.600 -0.059 0.000 1.031 4146 S CA 0.905 59.077 58.200 -0.046 0.000 0.993 4146 S CB -0.076 63.097 63.200 -0.045 0.000 0.859 4146 S HN 0.154 nan 8.310 nan 0.000 0.453 4147 I N 0.656 121.180 120.570 -0.076 0.000 2.406 4147 I HA 0.110 4.287 4.170 0.011 0.000 0.249 4147 I C 1.357 177.393 176.117 -0.136 0.000 1.122 4147 I CA 0.986 62.216 61.300 -0.117 0.000 1.431 4147 I CB -1.852 36.062 38.000 -0.144 0.000 1.087 4147 I HN 0.413 nan 8.210 nan 0.000 0.424 4148 G N 1.433 110.177 108.800 -0.093 0.000 3.436 4148 G HA2 0.253 4.219 3.960 0.011 0.000 0.685 4148 G HA3 0.253 4.219 3.960 0.011 0.000 0.685 4148 G C -0.457 174.432 174.900 -0.019 0.000 1.039 4148 G CA -0.246 44.822 45.100 -0.054 0.000 0.879 4148 G HN 0.813 nan 8.290 nan 0.000 0.478 4149 A N 1.686 124.535 122.820 0.048 0.000 2.599 4149 A HA 0.905 5.231 4.320 0.011 0.000 0.294 4149 A C -0.042 177.564 177.584 0.038 0.000 1.055 4149 A CA 0.135 52.259 52.037 0.145 0.000 0.683 4149 A CB 1.073 20.175 19.000 0.169 0.000 1.278 4149 A HN 1.653 nan 8.150 nan 0.000 0.412 4150 T N 2.739 117.305 114.554 0.020 0.000 2.727 4150 T HA 0.505 4.861 4.350 0.011 0.000 0.295 4150 T C -0.047 174.570 174.700 -0.138 0.000 0.915 4150 T CA 0.605 62.663 62.100 -0.069 0.000 1.066 4150 T CB -0.108 68.740 68.868 -0.032 0.000 0.891 4150 T HN 0.607 nan 8.240 nan 0.000 0.516 4151 T N 4.843 119.244 114.554 -0.255 0.000 2.829 4151 T HA 0.423 4.780 4.350 0.011 0.000 0.280 4151 T C -0.553 173.880 174.700 -0.445 0.000 0.999 4151 T CA -0.791 61.175 62.100 -0.224 0.000 0.983 4151 T CB 0.933 69.738 68.868 -0.106 0.000 0.968 4151 T HN 0.523 nan 8.240 nan 0.000 0.446 4152 H N 0.800 119.875 119.070 0.008 0.000 2.637 4152 H HA 0.604 5.167 4.556 0.011 0.000 0.363 4152 H C -1.032 174.295 175.328 -0.002 0.000 1.131 4152 H CA -0.596 55.455 56.048 0.005 0.000 1.183 4152 H CB 2.033 31.799 29.762 0.007 0.000 1.637 4152 H HN 0.283 nan 8.280 nan 0.000 0.531 4153 V N 1.752 121.734 119.914 0.113 0.000 2.487 4153 V HA 0.721 4.848 4.120 0.011 0.000 0.298 4153 V C 0.472 176.597 176.094 0.051 0.000 1.028 4153 V CA -0.216 62.117 62.300 0.055 0.000 0.860 4153 V CB 1.414 33.253 31.823 0.025 0.000 0.991 4153 V HN 1.106 nan 8.190 nan 0.000 0.427 4154 G N 3.069 111.887 108.800 0.029 0.000 2.399 4154 G HA2 0.375 4.341 3.960 0.011 0.000 0.256 4154 G HA3 0.375 4.341 3.960 0.011 0.000 0.256 4154 G C -1.399 173.496 174.900 -0.008 0.000 1.236 4154 G CA -0.403 44.706 45.100 0.014 0.000 0.914 4154 G HN 0.524 nan 8.290 nan 0.000 0.482 4155 V N 0.872 120.772 119.914 -0.024 0.000 2.607 4155 V HA 0.619 4.745 4.120 0.011 0.000 0.289 4155 V C 0.302 176.344 176.094 -0.087 0.000 1.053 4155 V CA 0.052 62.321 62.300 -0.052 0.000 0.996 4155 V CB 1.276 33.067 31.823 -0.053 0.000 0.995 4155 V HN 0.772 nan 8.190 nan 0.000 0.476 4156 T N 3.586 118.076 114.554 -0.107 0.000 2.841 4156 T HA 0.643 4.999 4.350 0.011 0.000 0.283 4156 T C -0.097 174.481 174.700 -0.204 0.000 1.000 4156 T CA -0.298 61.721 62.100 -0.135 0.000 0.977 4156 T CB 1.646 70.467 68.868 -0.077 0.000 0.979 4156 T HN 0.909 nan 8.240 nan 0.000 0.446 4157 A N 2.283 124.930 122.820 -0.287 0.000 2.309 4157 A HA 0.618 4.944 4.320 0.011 0.000 0.290 4157 A C 0.380 177.916 177.584 -0.080 0.000 1.206 4157 A CA -0.432 51.402 52.037 -0.338 0.000 0.850 4157 A CB 0.339 18.977 19.000 -0.603 0.000 1.118 4157 A HN 0.633 nan 8.150 nan 0.000 0.523 4158 S N 2.170 117.823 115.700 -0.078 0.000 2.520 4158 S HA 0.512 4.988 4.470 0.011 0.000 0.324 4158 S C -0.141 174.459 174.600 -0.000 0.000 1.069 4158 S CA -0.342 57.848 58.200 -0.017 0.000 1.121 4158 S CB 0.391 63.576 63.200 -0.024 0.000 0.971 4158 S HN 0.918 nan 8.310 nan 0.000 0.463 4159 S N 3.248 118.943 115.700 -0.008 0.000 2.475 4159 S HA 0.344 4.821 4.470 0.011 0.000 0.298 4159 S C 0.451 175.021 174.600 -0.049 0.000 1.119 4159 S CA -0.625 57.544 58.200 -0.052 0.000 1.085 4159 S CB 1.106 64.193 63.200 -0.189 0.000 1.028 4159 S HN 0.724 nan 8.310 nan 0.000 0.489 4160 D N 2.082 122.466 120.400 -0.027 0.000 2.371 4160 D HA 0.086 4.732 4.640 0.011 0.000 0.221 4160 D C 0.711 176.992 176.300 -0.031 0.000 0.986 4160 D CA 0.837 54.830 54.000 -0.011 0.000 0.899 4160 D CB 0.143 40.958 40.800 0.024 0.000 0.902 4160 D HN 0.705 nan 8.370 nan 0.000 0.530 4161 T N -4.065 110.432 114.554 -0.094 0.000 2.906 4161 T HA 0.286 4.643 4.350 0.011 0.000 0.295 4161 T C 0.510 175.131 174.700 -0.131 0.000 1.061 4161 T CA -0.890 61.166 62.100 -0.073 0.000 1.000 4161 T CB 1.199 70.017 68.868 -0.084 0.000 1.103 4161 T HN -0.119 nan 8.240 nan 0.000 0.486 4162 F N 0.181 119.982 119.950 -0.248 0.000 2.416 4162 F HA 0.179 4.713 4.527 0.011 0.000 0.296 4162 F C 0.917 176.360 175.800 -0.596 0.000 1.099 4162 F CA 0.808 58.536 58.000 -0.454 0.000 1.427 4162 F CB -0.034 38.623 39.000 -0.571 0.000 1.079 4162 F HN 0.691 nan 8.300 nan 0.000 0.536 4163 Y N 0.443 120.691 120.300 -0.087 0.000 2.503 4163 Y HA 0.157 4.713 4.550 0.009 0.000 0.236 4163 Y C -0.514 175.199 175.900 -0.312 0.000 1.047 4163 Y CA 0.256 58.262 58.100 -0.157 0.000 1.267 4163 Y CB -1.806 36.651 38.460 -0.005 0.000 1.093 4163 Y HN -0.260 nan 8.280 nan 0.000 0.490 4164 P HA -0.094 nan 4.420 nan 0.000 0.217 4164 P C 1.413 178.398 177.300 -0.524 0.000 1.150 4164 P CA 2.166 65.121 63.100 -0.241 0.000 0.832 4164 P CB -0.216 31.419 31.700 -0.110 0.000 0.787 4165 G N -0.089 108.260 108.800 -0.751 0.000 2.559 4165 G HA2 -0.183 3.783 3.960 0.011 0.000 0.216 4165 G HA3 -0.183 3.783 3.960 0.011 0.000 0.216 4165 G C 1.321 175.683 174.900 -0.896 0.000 1.126 4165 G CA 0.237 44.517 45.100 -1.366 0.000 0.778 4165 G HN 0.376 nan 8.290 nan 0.000 0.543 4166 Q N -0.542 118.768 119.800 -0.816 0.000 2.188 4166 Q HA 0.199 4.545 4.340 0.011 0.000 0.212 4166 Q C 0.050 175.695 176.000 -0.591 0.000 0.846 4166 Q CA -0.281 54.804 55.803 -1.196 0.000 0.989 4166 Q CB 0.499 28.414 28.738 -1.373 0.000 1.114 4166 Q HN 0.588 nan 8.270 nan 0.000 0.488 4167 E N 1.763 121.742 120.200 -0.369 0.000 2.269 4167 E HA -0.240 4.117 4.350 0.011 0.000 0.223 4167 E C -0.857 175.536 176.600 -0.346 0.000 1.244 4167 E CA 0.136 56.368 56.400 -0.281 0.000 0.713 4167 E CB -0.321 29.374 29.700 -0.010 0.000 1.178 4167 E HN 0.331 nan 8.360 nan 0.000 0.370 4168 R N -0.047 120.239 120.500 -0.356 0.000 2.308 4168 R HA 0.161 4.507 4.340 0.011 0.000 0.305 4168 R C 0.291 176.423 176.300 -0.279 0.000 1.053 4168 R CA -0.039 55.944 56.100 -0.195 0.000 0.957 4168 R CB 0.442 30.696 30.300 -0.077 0.000 1.022 4168 R HN 0.229 nan 8.270 nan 0.000 0.461 4169 Y N -0.372 119.966 120.300 0.062 0.000 2.444 4169 Y HA 0.084 4.641 4.550 0.011 0.000 0.249 4169 Y C 0.217 176.151 175.900 0.057 0.000 1.134 4169 Y CA -0.255 57.876 58.100 0.052 0.000 1.261 4169 Y CB 0.653 39.131 38.460 0.031 0.000 1.143 4169 Y HN 0.459 nan 8.280 nan 0.000 0.523 4170 D N 1.759 122.281 120.400 0.202 0.000 2.767 4170 D HA 0.059 4.706 4.640 0.011 0.000 0.231 4170 D C 0.351 176.714 176.300 0.104 0.000 1.105 4170 D CA 0.428 54.523 54.000 0.159 0.000 1.024 4170 D CB -0.282 40.626 40.800 0.181 0.000 1.123 4170 D HN 0.258 nan 8.370 nan 0.000 0.470 4171 T N -3.767 110.816 114.554 0.048 0.000 2.865 4171 T HA 0.197 4.553 4.350 0.011 0.000 0.294 4171 T C 1.011 175.718 174.700 0.010 0.000 1.119 4171 T CA -0.896 61.172 62.100 -0.054 0.000 1.007 4171 T CB 1.051 69.871 68.868 -0.079 0.000 1.225 4171 T HN 0.118 nan 8.240 nan 0.000 0.515 4172 Y N 1.682 121.909 120.300 -0.122 0.000 2.069 4172 Y HA -0.244 4.312 4.550 0.010 0.000 0.278 4172 Y C 2.749 178.629 175.900 -0.033 0.000 1.175 4172 Y CA 2.796 60.852 58.100 -0.074 0.000 1.134 4172 Y CB -0.276 38.132 38.460 -0.088 0.000 0.965 4172 Y HN 0.784 nan 8.280 nan 0.000 0.498 4173 S N -1.060 114.560 115.700 -0.134 0.000 2.425 4173 S HA 0.114 4.590 4.470 0.011 0.000 0.225 4173 S C 1.819 176.371 174.600 -0.080 0.000 1.024 4173 S CA 0.626 58.717 58.200 -0.182 0.000 0.951 4173 S CB -0.489 62.690 63.200 -0.036 0.000 0.796 4173 S HN 1.005 nan 8.310 nan 0.000 0.498 4174 G N 2.333 111.135 108.800 0.003 0.000 2.168 4174 G HA2 -0.313 3.653 3.960 0.011 0.000 0.257 4174 G HA3 -0.313 3.653 3.960 0.011 0.000 0.257 4174 G C 0.018 175.048 174.900 0.216 0.000 0.997 4174 G CA 0.553 45.716 45.100 0.105 0.000 0.708 4174 G HN 1.025 nan 8.290 nan 0.000 0.520 4175 R N -1.938 118.654 120.500 0.153 0.000 2.867 4175 R HA 0.845 5.192 4.340 0.011 0.000 0.268 4175 R C -1.326 175.030 176.300 0.094 0.000 1.014 4175 R CA -1.052 55.166 56.100 0.195 0.000 0.946 4175 R CB 2.013 32.380 30.300 0.111 0.000 1.208 4175 R HN 0.285 nan 8.270 nan 0.000 0.477 4176 V N 1.608 121.595 119.914 0.121 0.000 2.638 4176 V HA 0.250 4.377 4.120 0.011 0.000 0.306 4176 V C 0.009 176.172 176.094 0.115 0.000 1.052 4176 V CA -1.039 61.285 62.300 0.039 0.000 0.885 4176 V CB 1.936 33.700 31.823 -0.097 0.000 0.999 4176 V HN 0.657 nan 8.190 nan 0.000 0.424 4177 V N 5.549 125.542 119.914 0.132 0.000 3.061 4177 V HA 0.032 4.158 4.120 0.011 0.000 0.306 4177 V C 1.849 178.010 176.094 0.112 0.000 1.118 4177 V CA 0.944 63.321 62.300 0.128 0.000 1.231 4177 V CB 0.873 32.789 31.823 0.154 0.000 0.956 4177 V HN 0.973 nan 8.190 nan 0.000 0.499 4178 R N 3.628 124.163 120.500 0.058 0.000 2.133 4178 R HA -0.243 4.103 4.340 0.011 0.000 0.245 4178 R C 2.351 178.634 176.300 -0.029 0.000 1.137 4178 R CA 2.667 58.779 56.100 0.020 0.000 0.947 4178 R CB -0.434 29.867 30.300 0.002 0.000 0.865 4178 R HN 0.844 nan 8.270 nan 0.000 0.437 4179 R N -0.732 119.710 120.500 -0.097 0.000 2.133 4179 R HA -0.191 4.155 4.340 0.011 0.000 0.247 4179 R C 1.375 177.426 176.300 -0.415 0.000 1.151 4179 R CA 2.167 58.084 56.100 -0.305 0.000 0.971 4179 R CB -0.231 29.788 30.300 -0.468 0.000 0.866 4179 R HN 0.358 nan 8.270 nan 0.000 0.447 4180 F N 0.216 120.183 119.950 0.028 0.000 2.695 4180 F HA 0.259 4.800 4.527 0.023 0.000 0.303 4180 F C 0.317 176.122 175.800 0.009 0.000 1.091 4180 F CA -0.437 57.579 58.000 0.026 0.000 1.300 4180 F CB 0.496 39.513 39.000 0.029 0.000 1.071 4180 F HN -0.280 nan 8.300 nan 0.000 0.578 4181 K N 0.861 121.348 120.400 0.145 0.000 2.436 4181 K HA 0.227 4.553 4.320 0.011 0.000 0.282 4181 K C 1.178 177.821 176.600 0.072 0.000 1.044 4181 K CA 0.809 57.178 56.287 0.137 0.000 1.028 4181 K CB 0.243 32.806 32.500 0.105 0.000 0.919 4181 K HN 0.357 nan 8.250 nan 0.000 0.474 4182 G N 1.946 110.804 108.800 0.097 0.000 2.168 4182 G HA2 -0.360 3.607 3.960 0.011 0.000 0.263 4182 G HA3 -0.360 3.607 3.960 0.011 0.000 0.263 4182 G C 0.993 175.855 174.900 -0.062 0.000 0.977 4182 G CA 0.864 45.977 45.100 0.022 0.000 0.659 4182 G HN 0.691 nan 8.290 nan 0.000 0.533 4183 S N -0.693 114.983 115.700 -0.039 0.000 2.383 4183 S HA 0.024 4.501 4.470 0.011 0.000 0.227 4183 S C 2.267 176.688 174.600 -0.299 0.000 1.026 4183 S CA 1.657 59.710 58.200 -0.244 0.000 0.981 4183 S CB -0.281 62.961 63.200 0.069 0.000 0.818 4183 S HN 0.684 nan 8.310 nan 0.000 0.472 4184 M N 1.581 121.233 119.600 0.086 0.000 2.086 4184 M HA -0.118 4.369 4.480 0.011 0.000 0.261 4184 M C 2.173 178.505 176.300 0.053 0.000 1.067 4184 M CA 1.844 57.276 55.300 0.219 0.000 1.116 4184 M CB -0.305 32.478 32.600 0.305 0.000 1.348 4184 M HN 0.355 nan 8.290 nan 0.000 0.407 4185 E N -0.216 119.984 120.200 -0.000 0.000 2.153 4185 E HA -0.264 4.093 4.350 0.011 0.000 0.194 4185 E C 1.835 178.388 176.600 -0.077 0.000 0.988 4185 E CA 1.512 57.897 56.400 -0.025 0.000 0.811 4185 E CB -0.188 29.501 29.700 -0.019 0.000 0.746 4185 E HN 0.668 nan 8.360 nan 0.000 0.466 4186 E N 0.421 120.502 120.200 -0.198 0.000 2.047 4186 E HA -0.187 4.169 4.350 0.011 0.000 0.191 4186 E C 1.741 178.244 176.600 -0.162 0.000 0.987 4186 E CA 1.274 57.508 56.400 -0.276 0.000 0.799 4186 E CB -0.140 29.255 29.700 -0.508 0.000 0.752 4186 E HN 0.328 nan 8.360 nan 0.000 0.449 4187 W N 1.111 122.410 121.300 -0.002 0.000 2.363 4187 W HA -0.166 4.495 4.660 0.001 0.000 0.296 4187 W C 2.665 179.140 176.519 -0.073 0.000 1.212 4187 W CA 0.681 57.998 57.345 -0.046 0.000 1.260 4187 W CB -0.252 29.147 29.460 -0.102 0.000 1.131 4187 W HN 0.267 nan 8.180 nan 0.000 0.530 4188 Q N 0.937 120.813 119.800 0.127 0.000 2.061 4188 Q HA -0.231 4.115 4.340 0.011 0.000 0.204 4188 Q C 2.393 178.409 176.000 0.027 0.000 0.984 4188 Q CA 2.090 57.917 55.803 0.039 0.000 0.846 4188 Q CB -0.436 28.305 28.738 0.005 0.000 0.902 4188 Q HN 0.258 nan 8.270 nan 0.000 0.421 4189 A N 0.353 123.185 122.820 0.020 0.000 2.019 4189 A HA -0.130 4.197 4.320 0.011 0.000 0.219 4189 A C 1.834 179.438 177.584 0.033 0.000 1.164 4189 A CA 1.357 53.401 52.037 0.012 0.000 0.644 4189 A CB -0.368 18.627 19.000 -0.009 0.000 0.805 4189 A HN 0.473 nan 8.150 nan 0.000 0.449 4190 M N -1.316 118.327 119.600 0.072 0.000 2.561 4190 M HA 0.181 4.668 4.480 0.011 0.000 0.238 4190 M C 1.296 177.638 176.300 0.070 0.000 1.131 4190 M CA 0.728 56.084 55.300 0.092 0.000 1.046 4190 M CB 0.263 32.969 32.600 0.178 0.000 1.532 4190 M HN 0.600 nan 8.290 nan 0.000 0.497 4191 G N 0.668 109.497 108.800 0.047 0.000 2.143 4191 G HA2 -0.206 3.761 3.960 0.011 0.000 0.249 4191 G HA3 -0.206 3.761 3.960 0.011 0.000 0.249 4191 G C 0.078 174.979 174.900 0.000 0.000 0.981 4191 G CA -0.198 44.913 45.100 0.018 0.000 0.665 4191 G HN 0.313 nan 8.290 nan 0.000 0.528 4192 V N 1.758 121.679 119.914 0.012 0.000 2.599 4192 V HA 0.183 4.309 4.120 0.011 0.000 0.300 4192 V C 1.871 177.910 176.094 -0.093 0.000 1.034 4192 V CA 1.099 63.368 62.300 -0.051 0.000 1.115 4192 V CB 1.206 32.986 31.823 -0.072 0.000 0.934 4192 V HN 0.402 nan 8.190 nan 0.000 0.485 4193 M N 3.238 122.773 119.600 -0.108 0.000 2.287 4193 M HA 0.094 4.581 4.480 0.011 0.000 0.266 4193 M C 0.592 176.808 176.300 -0.141 0.000 1.079 4193 M CA 1.021 56.255 55.300 -0.111 0.000 1.146 4193 M CB -0.009 32.547 32.600 -0.073 0.000 1.374 4193 M HN 0.958 nan 8.290 nan 0.000 0.435 4194 N N -1.736 116.852 118.700 -0.187 0.000 3.185 4194 N HA 0.161 4.908 4.740 0.011 0.000 0.238 4194 N C -2.019 173.346 175.510 -0.242 0.000 1.451 4194 N CA -0.659 52.285 53.050 -0.177 0.000 0.888 4194 N CB 1.094 39.538 38.487 -0.071 0.000 1.413 4194 N HN -0.121 nan 8.380 nan 0.000 0.511 4195 Y N -0.153 120.097 120.300 -0.084 0.000 2.377 4195 Y HA 0.514 5.069 4.550 0.008 0.000 0.339 4195 Y C 0.309 176.150 175.900 -0.099 0.000 1.011 4195 Y CA -0.176 57.856 58.100 -0.114 0.000 1.093 4195 Y CB 1.569 39.942 38.460 -0.145 0.000 1.201 4195 Y HN 0.816 nan 8.280 nan 0.000 0.455 4196 E N 0.014 120.272 120.200 0.096 0.000 2.368 4196 E HA 0.525 4.882 4.350 0.011 0.000 0.257 4196 E C -1.092 175.519 176.600 0.019 0.000 1.022 4196 E CA -0.722 55.702 56.400 0.040 0.000 0.886 4196 E CB 1.145 30.862 29.700 0.029 0.000 1.740 4196 E HN 0.438 nan 8.360 nan 0.000 0.456 4197 M N -0.510 119.098 119.600 0.014 0.000 2.414 4197 M HA 0.334 4.821 4.480 0.011 0.000 0.357 4197 M C -0.283 176.019 176.300 0.004 0.000 1.059 4197 M CA 0.233 55.535 55.300 0.005 0.000 0.959 4197 M CB 0.686 33.294 32.600 0.014 0.000 1.522 4197 M HN 0.534 nan 8.290 nan 0.000 0.551 4198 E N -1.028 119.174 120.200 0.003 0.000 2.603 4198 E HA 0.069 4.425 4.350 0.011 0.000 0.218 4198 E C 1.730 178.323 176.600 -0.012 0.000 0.878 4198 E CA 0.503 56.901 56.400 -0.003 0.000 1.348 4198 E CB 0.419 30.120 29.700 0.003 0.000 1.318 4198 E HN 0.295 nan 8.360 nan 0.000 0.673 4199 S N 0.800 116.495 115.700 -0.009 0.000 2.383 4199 S HA -0.074 4.403 4.470 0.011 0.000 0.227 4199 S C 2.219 176.809 174.600 -0.016 0.000 1.026 4199 S CA 0.929 59.120 58.200 -0.014 0.000 0.981 4199 S CB -0.256 62.938 63.200 -0.011 0.000 0.818 4199 S HN 0.224 nan 8.310 nan 0.000 0.472 4200 A N 1.881 124.695 122.820 -0.010 0.000 1.883 4200 A HA -0.050 4.276 4.320 0.011 0.000 0.217 4200 A C 2.451 180.039 177.584 0.007 0.000 1.186 4200 A CA 2.208 54.248 52.037 0.005 0.000 0.624 4200 A CB -1.734 17.274 19.000 0.012 0.000 0.822 4200 A HN 0.572 nan 8.150 nan 0.000 0.444 4201 T N 0.045 114.596 114.554 -0.005 0.000 2.674 4201 T HA -0.137 4.219 4.350 0.011 0.000 0.265 4201 T C 1.887 176.512 174.700 -0.125 0.000 1.039 4201 T CA 1.552 63.636 62.100 -0.027 0.000 1.150 4201 T CB -0.462 68.397 68.868 -0.015 0.000 0.864 4201 T HN 0.358 nan 8.240 nan 0.000 0.427 4202 L N 1.030 122.183 121.223 -0.116 0.000 1.989 4202 L HA -0.030 4.316 4.340 0.011 0.000 0.211 4202 L C 2.196 178.976 176.870 -0.151 0.000 1.071 4202 L CA 1.734 56.473 54.840 -0.168 0.000 0.749 4202 L CB -0.696 41.300 42.059 -0.104 0.000 0.890 4202 L HN 0.251 nan 8.230 nan 0.000 0.431 4203 L N -1.329 119.854 121.223 -0.067 0.000 2.056 4203 L HA -0.161 4.186 4.340 0.011 0.000 0.207 4203 L C 2.358 179.233 176.870 0.008 0.000 1.078 4203 L CA 1.621 56.451 54.840 -0.016 0.000 0.749 4203 L CB -1.193 40.876 42.059 0.016 0.000 0.901 4203 L HN 0.303 nan 8.230 nan 0.000 0.433 4204 T N 0.676 115.236 114.554 0.008 0.000 2.737 4204 T HA -0.207 4.149 4.350 0.011 0.000 0.265 4204 T C 1.868 176.495 174.700 -0.122 0.000 1.038 4204 T CA 1.874 64.008 62.100 0.057 0.000 1.144 4204 T CB -0.250 68.678 68.868 0.100 0.000 0.866 4204 T HN 0.440 nan 8.240 nan 0.000 0.434 4205 M N 0.266 119.655 119.600 -0.352 0.000 2.229 4205 M HA -0.005 4.482 4.480 0.011 0.000 0.264 4205 M C 2.186 178.220 176.300 -0.442 0.000 1.063 4205 M CA 1.457 56.297 55.300 -0.766 0.000 1.114 4205 M CB -1.052 30.607 32.600 -1.568 0.000 1.387 4205 M HN 0.181 nan 8.290 nan 0.000 0.420 4206 C N 1.347 120.481 119.300 -0.276 0.000 2.500 4206 C HA 0.186 4.652 4.460 0.011 0.000 0.279 4206 C C 3.277 178.255 174.990 -0.021 0.000 1.288 4206 C CA 0.964 59.900 59.018 -0.137 0.000 1.710 4206 C CB -1.096 26.596 27.740 -0.080 0.000 2.052 4206 C HN 0.761 nan 8.230 nan 0.000 0.488 4207 A N 1.030 123.878 122.820 0.046 0.000 2.019 4207 A HA -0.128 4.198 4.320 0.011 0.000 0.219 4207 A C 2.133 179.833 177.584 0.194 0.000 1.164 4207 A CA 2.124 54.266 52.037 0.175 0.000 0.644 4207 A CB -0.574 18.608 19.000 0.304 0.000 0.805 4207 A HN 0.715 nan 8.150 nan 0.000 0.449 4208 S N -2.009 113.680 115.700 -0.019 0.000 2.556 4208 S HA 0.179 4.655 4.470 0.011 0.000 0.216 4208 S C 0.939 175.491 174.600 -0.080 0.000 0.970 4208 S CA 0.241 58.316 58.200 -0.207 0.000 0.912 4208 S CB 0.101 62.930 63.200 -0.618 0.000 0.790 4208 S HN 0.631 nan 8.310 nan 0.000 0.504 4209 Q N 0.216 119.997 119.800 -0.032 0.000 2.093 4209 Q HA 0.340 4.687 4.340 0.011 0.000 0.217 4209 Q C 0.643 176.658 176.000 0.025 0.000 0.785 4209 Q CA 0.075 55.876 55.803 -0.003 0.000 1.038 4209 Q CB 1.134 29.860 28.738 -0.020 0.000 1.190 4209 Q HN 0.631 nan 8.270 nan 0.000 0.468 4210 G N 1.541 110.367 108.800 0.042 0.000 2.176 4210 G HA2 -0.270 3.697 3.960 0.011 0.000 0.252 4210 G HA3 -0.270 3.697 3.960 0.011 0.000 0.252 4210 G C -0.132 174.808 174.900 0.067 0.000 1.024 4210 G CA 0.185 45.319 45.100 0.056 0.000 0.755 4210 G HN 0.244 nan 8.290 nan 0.000 0.507 4211 L N -0.476 120.791 121.223 0.073 0.000 2.331 4211 L HA 0.651 4.997 4.340 0.011 0.000 0.275 4211 L C 0.962 177.908 176.870 0.127 0.000 1.022 4211 L CA -1.140 53.776 54.840 0.126 0.000 0.812 4211 L CB 1.337 43.498 42.059 0.171 0.000 1.257 4211 L HN 0.060 nan 8.230 nan 0.000 0.435 4212 R N 1.771 122.360 120.500 0.149 0.000 2.312 4212 R HA 0.743 5.089 4.340 0.011 0.000 0.311 4212 R C -0.733 175.668 176.300 0.167 0.000 1.004 4212 R CA -0.508 55.665 56.100 0.122 0.000 0.902 4212 R CB 1.566 31.913 30.300 0.079 0.000 1.073 4212 R HN 0.695 nan 8.270 nan 0.000 0.457 4213 A N 1.598 124.491 122.820 0.121 0.000 2.414 4213 A HA 0.776 5.102 4.320 0.011 0.000 0.306 4213 A C -0.567 177.059 177.584 0.070 0.000 1.054 4213 A CA -0.667 51.443 52.037 0.120 0.000 0.724 4213 A CB 2.072 21.116 19.000 0.075 0.000 1.267 4213 A HN 0.764 nan 8.150 nan 0.000 0.418 4214 G N -0.087 108.751 108.800 0.063 0.000 2.498 4214 G HA2 0.673 4.640 3.960 0.011 0.000 0.312 4214 G HA3 0.673 4.640 3.960 0.011 0.000 0.312 4214 G C -1.079 173.840 174.900 0.030 0.000 1.230 4214 G CA -0.583 44.535 45.100 0.030 0.000 0.968 4214 G HN 1.049 nan 8.290 nan 0.000 0.481 4215 M N 1.755 121.364 119.600 0.015 0.000 2.224 4215 M HA 0.667 5.153 4.480 0.011 0.000 0.281 4215 M C -1.864 174.442 176.300 0.009 0.000 1.025 4215 M CA -0.864 54.444 55.300 0.014 0.000 0.954 4215 M CB 1.779 34.385 32.600 0.009 0.000 1.639 4215 M HN 0.685 nan 8.290 nan 0.000 0.461 4216 V N 4.081 124.002 119.914 0.012 0.000 2.925 4216 V HA 1.051 5.177 4.120 0.011 0.000 0.311 4216 V C -1.648 174.457 176.094 0.018 0.000 1.104 4216 V CA 0.146 62.454 62.300 0.013 0.000 0.954 4216 V CB 2.015 33.843 31.823 0.008 0.000 1.022 4216 V HN 1.224 nan 8.190 nan 0.000 0.427 4217 A N 3.607 126.440 122.820 0.022 0.000 2.549 4217 A HA 0.904 5.230 4.320 0.011 0.000 0.297 4217 A C -0.259 177.344 177.584 0.032 0.000 1.061 4217 A CA -0.148 51.904 52.037 0.025 0.000 0.690 4217 A CB 1.860 20.873 19.000 0.023 0.000 1.287 4217 A HN 1.596 nan 8.150 nan 0.000 0.402 4218 G N 0.143 108.962 108.800 0.032 0.000 2.332 4218 G HA2 0.521 4.488 3.960 0.011 0.000 0.310 4218 G HA3 0.521 4.488 3.960 0.011 0.000 0.310 4218 G C -0.409 174.508 174.900 0.028 0.000 1.123 4218 G CA -0.338 44.781 45.100 0.033 0.000 0.873 4218 G HN 0.921 nan 8.290 nan 0.000 0.460 4219 V N 3.763 123.693 119.914 0.027 0.000 2.479 4219 V HA 0.075 4.202 4.120 0.011 0.000 0.281 4219 V C 1.397 177.502 176.094 0.018 0.000 1.031 4219 V CA 0.192 62.506 62.300 0.024 0.000 1.038 4219 V CB 0.656 32.495 31.823 0.027 0.000 0.981 4219 V HN 0.775 nan 8.190 nan 0.000 0.478 4220 I N 3.279 123.863 120.570 0.023 0.000 4.070 4220 I HA 0.511 4.687 4.170 0.011 0.000 0.328 4220 I C 0.269 176.402 176.117 0.027 0.000 1.298 4220 I CA 0.357 61.672 61.300 0.025 0.000 1.173 4220 I CB 0.998 39.018 38.000 0.034 0.000 1.051 4220 I HN 0.422 nan 8.210 nan 0.000 0.409 4221 V N 1.387 121.315 119.914 0.024 0.000 3.077 4221 V HA 0.426 4.553 4.120 0.011 0.000 0.299 4221 V C -1.737 174.365 176.094 0.013 0.000 1.276 4221 V CA -0.636 61.677 62.300 0.021 0.000 0.993 4221 V CB 2.335 34.174 31.823 0.026 0.000 1.076 4221 V HN 0.353 nan 8.190 nan 0.000 0.434 4222 N N 4.771 123.477 118.700 0.010 0.000 2.444 4222 N HA 0.373 5.120 4.740 0.011 0.000 0.262 4222 N C 0.600 176.115 175.510 0.007 0.000 0.974 4222 N CA -0.553 52.498 53.050 0.002 0.000 0.933 4222 N CB 1.590 40.073 38.487 -0.006 0.000 1.137 4222 N HN 0.604 nan 8.380 nan 0.000 0.498 4223 R N 1.104 121.613 120.500 0.014 0.000 2.280 4223 R HA -0.037 4.309 4.340 0.011 0.000 0.207 4223 R C 1.537 177.855 176.300 0.029 0.000 1.043 4223 R CA 0.857 56.977 56.100 0.034 0.000 1.006 4223 R CB -0.697 29.650 30.300 0.078 0.000 0.885 4223 R HN 0.699 nan 8.270 nan 0.000 0.467 4224 T N -2.355 112.201 114.554 0.003 0.000 3.035 4224 T HA -0.065 4.292 4.350 0.011 0.000 0.268 4224 T C 1.632 176.331 174.700 -0.001 0.000 1.109 4224 T CA 0.862 62.958 62.100 -0.007 0.000 1.119 4224 T CB 0.164 69.004 68.868 -0.045 0.000 0.900 4224 T HN 0.267 nan 8.240 nan 0.000 0.503 4225 Q N 0.421 120.224 119.800 0.004 0.000 2.442 4225 Q HA 0.240 4.587 4.340 0.011 0.000 0.228 4225 Q C 0.649 176.661 176.000 0.020 0.000 0.902 4225 Q CA 0.139 55.948 55.803 0.009 0.000 0.933 4225 Q CB 0.505 29.247 28.738 0.007 0.000 1.071 4225 Q HN 0.816 nan 8.270 nan 0.000 0.562 4226 Q N -1.520 118.295 119.800 0.026 0.000 2.578 4226 Q HA 0.317 4.663 4.340 0.011 0.000 0.284 4226 Q C -0.497 175.525 176.000 0.037 0.000 0.960 4226 Q CA -0.547 55.277 55.803 0.035 0.000 0.809 4226 Q CB 1.075 29.833 28.738 0.034 0.000 1.462 4226 Q HN -0.104 nan 8.270 nan 0.000 0.392 4227 E N 0.310 120.539 120.200 0.048 0.000 2.099 4227 E HA 0.133 4.490 4.350 0.011 0.000 0.191 4227 E C 0.220 176.845 176.600 0.042 0.000 0.962 4227 E CA 0.377 56.798 56.400 0.036 0.000 0.826 4227 E CB 0.498 30.240 29.700 0.069 0.000 0.788 4227 E HN 0.457 nan 8.360 nan 0.000 0.461 4228 I N 3.244 123.864 120.570 0.084 0.000 2.315 4228 I HA 0.230 4.406 4.170 0.011 0.000 0.291 4228 I C -2.359 173.811 176.117 0.089 0.000 1.006 4228 I CA -2.960 58.412 61.300 0.119 0.000 1.265 4228 I CB 0.320 38.402 38.000 0.136 0.000 1.387 4228 I HN -0.200 nan 8.210 nan 0.000 0.475 4229 P HA 0.209 nan 4.420 nan 0.000 0.268 4229 P C -0.616 176.717 177.300 0.056 0.000 1.205 4229 P CA 0.146 63.288 63.100 0.070 0.000 0.771 4229 P CB 0.584 32.334 31.700 0.083 0.000 0.858 4239 S N 0.033 115.764 115.700 0.052 0.000 2.356 4239 S HA -0.209 4.267 4.470 0.011 0.000 0.223 4239 S C 1.695 176.348 174.600 0.089 0.000 1.032 4239 S CA 1.703 59.937 58.200 0.057 0.000 1.005 4239 S CB -0.386 62.850 63.200 0.061 0.000 0.867 4239 S HN 0.529 nan 8.310 nan 0.000 0.449 4240 H N 0.375 119.437 119.070 -0.014 0.000 2.289 4240 H HA -0.113 4.449 4.556 0.011 0.000 0.296 4240 H C 2.443 177.762 175.328 -0.015 0.000 1.091 4240 H CA 1.542 57.581 56.048 -0.013 0.000 1.274 4240 H CB -0.356 29.401 29.762 -0.009 0.000 1.364 4240 H HN 0.561 nan 8.280 nan 0.000 0.490 4241 A N 0.393 123.284 122.820 0.119 0.000 1.930 4241 A HA -0.096 4.230 4.320 0.011 0.000 0.217 4241 A C 2.739 180.334 177.584 0.018 0.000 1.175 4241 A CA 1.264 53.333 52.037 0.054 0.000 0.627 4241 A CB -0.694 18.335 19.000 0.048 0.000 0.815 4241 A HN 0.215 nan 8.150 nan 0.000 0.443 4242 V N 0.211 120.132 119.914 0.013 0.000 2.343 4242 V HA -0.267 3.859 4.120 0.011 0.000 0.247 4242 V C 2.445 178.525 176.094 -0.024 0.000 1.051 4242 V CA 2.315 64.610 62.300 -0.009 0.000 1.036 4242 V CB -0.612 31.200 31.823 -0.017 0.000 0.654 4242 V HN 0.546 nan 8.190 nan 0.000 0.451 4243 K N -0.300 120.079 120.400 -0.033 0.000 2.097 4243 K HA -0.132 4.195 4.320 0.011 0.000 0.206 4243 K C 2.032 178.600 176.600 -0.053 0.000 1.049 4243 K CA 1.597 57.851 56.287 -0.055 0.000 0.933 4243 K CB -0.302 32.144 32.500 -0.090 0.000 0.717 4243 K HN 0.405 nan 8.250 nan 0.000 0.442 4244 I N 0.303 120.845 120.570 -0.047 0.000 2.202 4244 I HA -0.253 3.924 4.170 0.011 0.000 0.242 4244 I C 2.367 178.466 176.117 -0.030 0.000 1.091 4244 I CA 0.840 62.116 61.300 -0.040 0.000 1.368 4244 I CB -0.234 37.750 38.000 -0.027 0.000 1.058 4244 I HN -0.022 nan 8.210 nan 0.000 0.410 4245 V N 0.460 120.362 119.914 -0.020 0.000 2.407 4245 V HA -0.209 3.918 4.120 0.011 0.000 0.248 4245 V C 2.366 178.447 176.094 -0.021 0.000 1.055 4245 V CA 1.651 63.942 62.300 -0.016 0.000 1.049 4245 V CB 0.120 31.940 31.823 -0.005 0.000 0.662 4245 V HN 0.212 nan 8.190 nan 0.000 0.455 4246 V N 0.005 119.904 119.914 -0.026 0.000 2.358 4246 V HA -0.199 3.927 4.120 0.011 0.000 0.246 4246 V C 2.512 178.588 176.094 -0.030 0.000 1.047 4246 V CA 2.222 64.506 62.300 -0.027 0.000 1.035 4246 V CB -0.670 31.135 31.823 -0.031 0.000 0.658 4246 V HN 0.670 nan 8.190 nan 0.000 0.452 4247 E N 0.943 121.123 120.200 -0.035 0.000 2.110 4247 E HA -0.179 4.178 4.350 0.011 0.000 0.193 4247 E C 2.094 178.673 176.600 -0.035 0.000 0.988 4247 E CA 1.691 58.069 56.400 -0.036 0.000 0.804 4247 E CB -0.478 29.197 29.700 -0.043 0.000 0.745 4247 E HN 0.504 nan 8.360 nan 0.000 0.458 4248 A N 0.897 123.696 122.820 -0.035 0.000 1.902 4248 A HA -0.055 4.271 4.320 0.011 0.000 0.217 4248 A C 2.488 180.052 177.584 -0.033 0.000 1.181 4248 A CA 2.174 54.190 52.037 -0.036 0.000 0.623 4248 A CB -1.153 17.827 19.000 -0.034 0.000 0.818 4248 A HN 0.401 nan 8.150 nan 0.000 0.443 4249 A N -0.011 122.791 122.820 -0.029 0.000 1.917 4249 A HA -0.235 4.092 4.320 0.011 0.000 0.219 4249 A C 2.219 179.785 177.584 -0.030 0.000 1.182 4249 A CA 1.713 53.732 52.037 -0.030 0.000 0.633 4249 A CB -0.562 18.421 19.000 -0.028 0.000 0.819 4249 A HN 0.578 nan 8.150 nan 0.000 0.448 4250 R N -0.772 119.712 120.500 -0.028 0.000 2.117 4250 R HA -0.144 4.202 4.340 0.011 0.000 0.243 4250 R C 2.209 178.494 176.300 -0.025 0.000 1.143 4250 R CA 1.719 57.804 56.100 -0.025 0.000 0.968 4250 R CB -0.304 29.982 30.300 -0.025 0.000 0.863 4250 R HN 0.518 nan 8.270 nan 0.000 0.444 4251 R N 0.171 120.654 120.500 -0.028 0.000 2.276 4251 R HA 0.050 4.396 4.340 0.011 0.000 0.203 4251 R C 1.402 177.686 176.300 -0.027 0.000 1.017 4251 R CA 0.590 56.673 56.100 -0.028 0.000 1.010 4251 R CB 0.174 30.453 30.300 -0.035 0.000 0.900 4251 R HN 0.193 nan 8.270 nan 0.000 0.469 4252 L N 0.273 121.479 121.223 -0.028 0.000 2.808 4252 L HA 0.247 4.594 4.340 0.011 0.000 0.246 4252 L C 0.253 177.107 176.870 -0.027 0.000 1.153 4252 L CA -0.244 54.580 54.840 -0.027 0.000 0.956 4252 L CB 0.326 42.367 42.059 -0.031 0.000 1.270 4252 L HN 0.026 nan 8.230 nan 0.000 0.528 4253 L N 0.000 121.207 121.223 -0.026 0.000 2.949 4253 L HA 0.000 4.346 4.340 0.011 0.000 0.249 4253 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 4253 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 4253 L HN 0.000 nan 8.230 nan 0.000 0.502