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 2noj_1_E DATA FIRST_RESID 997 DATA SEQUENCE AERLKHLIVT PSGAGEQNMI GMTPTVIAVH YLDETEQWEK FGLEKRQGAL DATA SEQUENCE ELIKKGYTQQ LAFRQPSSAF AAFVKRAPST WLTAYVVKVF SLAVNLIAID DATA SEQUENCE SQVLcGAVKW LILEKQKPDX XFQEDAPVIH QEMIGGLRNX XEKDMALTAF DATA SEQUENCE VLISLQEAKD IcEEQVNSLP GSITKAGDFL EANYMNLQRS YTVAIAGYAX DATA SEQUENCE XXXXXXXGPL LNKFLTTAKD XNRWEDPGKQ LYNVEATSYA LLALLXXKDF DATA SEQUENCE DFVPPVVRWL NEQRYYGGGY GSTQATFMVF QALAQYQKDA P 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 997 A HA 0.000 nan 4.320 nan 0.000 0.244 997 A C 0.000 177.714 177.584 0.217 0.000 1.274 997 A CA 0.000 52.098 52.037 0.102 0.000 0.836 997 A CB 0.000 19.032 19.000 0.053 0.000 0.831 998 E N 0.645 120.925 120.200 0.134 0.000 2.510 998 E HA -0.020 4.428 4.350 0.162 0.000 0.202 998 E C 1.538 178.193 176.600 0.092 0.000 1.072 998 E CA 1.442 57.904 56.400 0.102 0.000 0.883 998 E CB -0.587 29.153 29.700 0.066 0.000 0.818 998 E HN 0.466 nan 8.360 nan 0.000 0.548 999 R N -1.718 118.851 120.500 0.115 0.000 2.612 999 R HA 0.251 4.689 4.340 0.162 0.000 0.260 999 R C 1.110 177.499 176.300 0.147 0.000 0.943 999 R CA -0.041 56.113 56.100 0.091 0.000 1.036 999 R CB 0.203 30.540 30.300 0.063 0.000 1.520 999 R HN 0.374 nan 8.270 nan 0.000 0.563 1000 L N 2.690 124.029 121.223 0.193 0.000 2.955 1000 L HA 0.241 4.679 4.340 0.162 0.000 0.238 1000 L C 0.917 178.043 176.870 0.426 0.000 1.359 1000 L CA 0.035 54.999 54.840 0.206 0.000 1.214 1000 L CB -0.392 41.595 42.059 -0.120 0.000 1.600 1000 L HN 0.036 nan 8.230 nan 0.000 0.442 1001 K N 0.321 120.995 120.400 0.458 0.000 3.016 1001 K HA 0.231 4.649 4.320 0.162 0.000 0.226 1001 K C 0.612 177.406 176.600 0.322 0.000 1.245 1001 K CA -0.270 56.254 56.287 0.395 0.000 1.174 1001 K CB -0.529 32.053 32.500 0.136 0.000 1.572 1001 K HN 0.637 nan 8.250 nan 0.000 0.462 1002 H N -2.511 116.618 119.070 0.098 0.000 3.672 1002 H HA 0.107 4.763 4.556 0.166 0.000 0.244 1002 H C 0.851 176.195 175.328 0.028 0.000 1.046 1002 H CA 0.020 56.099 56.048 0.052 0.000 1.111 1002 H CB -0.130 29.649 29.762 0.028 0.000 1.280 1002 H HN 0.236 nan 8.280 nan 0.000 0.754 1003 L N 2.404 123.200 121.223 -0.712 0.000 2.675 1003 L HA 0.116 4.553 4.340 0.162 0.000 0.238 1003 L C 0.009 176.756 176.870 -0.206 0.000 1.155 1003 L CA 0.330 54.849 54.840 -0.536 0.000 0.881 1003 L CB -0.177 41.505 42.059 -0.628 0.000 1.008 1003 L HN 0.122 nan 8.230 nan 0.000 0.443 1004 I N 0.880 121.402 120.570 -0.080 0.000 2.291 1004 I HA 0.240 4.508 4.170 0.162 0.000 0.290 1004 I C 0.029 176.163 176.117 0.029 0.000 1.050 1004 I CA -0.047 61.263 61.300 0.016 0.000 1.245 1004 I CB 0.978 39.041 38.000 0.106 0.000 1.405 1004 I HN -0.271 nan 8.210 nan 0.000 0.478 1005 V N 5.219 125.149 119.914 0.028 0.000 2.769 1005 V HA 0.397 4.614 4.120 0.162 0.000 0.312 1005 V C 0.340 176.465 176.094 0.050 0.000 1.061 1005 V CA -0.641 61.684 62.300 0.040 0.000 0.931 1005 V CB 2.400 34.245 31.823 0.036 0.000 1.010 1005 V HN 0.680 nan 8.190 nan 0.000 0.433 1006 T N 6.038 120.623 114.554 0.052 0.000 2.875 1006 T HA 0.284 4.732 4.350 0.162 0.000 0.307 1006 T C -2.148 172.585 174.700 0.054 0.000 1.013 1006 T CA -0.728 61.404 62.100 0.054 0.000 0.970 1006 T CB 0.454 69.353 68.868 0.052 0.000 0.986 1006 T HN 0.545 nan 8.240 nan 0.000 0.536 1007 P HA 0.263 nan 4.420 nan 0.000 0.269 1007 P C -0.341 176.993 177.300 0.057 0.000 1.217 1007 P CA -0.113 63.021 63.100 0.057 0.000 0.783 1007 P CB 0.819 32.561 31.700 0.070 0.000 0.898 1008 S N -1.561 114.167 115.700 0.047 0.000 2.636 1008 S HA 0.614 5.182 4.470 0.162 0.000 0.266 1008 S C -0.017 174.600 174.600 0.028 0.000 1.116 1008 S CA -0.109 58.124 58.200 0.055 0.000 0.893 1008 S CB 0.298 63.534 63.200 0.060 0.000 1.171 1008 S HN 0.993 nan 8.310 nan 0.000 0.482 1009 G N 0.741 109.571 108.800 0.050 0.000 2.527 1009 G HA2 0.409 4.467 3.960 0.162 0.000 0.227 1009 G HA3 0.409 4.467 3.960 0.162 0.000 0.227 1009 G C 0.174 175.053 174.900 -0.034 0.000 1.291 1009 G CA 0.158 45.271 45.100 0.022 0.000 0.904 1009 G HN 2.061 nan 8.290 nan 0.000 0.577 1010 A N -1.251 121.439 122.820 -0.216 0.000 2.806 1010 A HA 0.824 5.242 4.320 0.162 0.000 0.254 1010 A C 1.703 178.577 177.584 -1.183 0.000 1.437 1010 A CA 0.879 52.488 52.037 -0.712 0.000 0.903 1010 A CB 0.110 18.802 19.000 -0.513 0.000 1.609 1010 A HN 2.453 nan 8.150 nan 0.000 0.505 1011 G N -1.206 106.449 108.800 -1.907 0.000 3.324 1011 G HA2 0.334 4.391 3.960 0.162 0.000 0.232 1011 G HA3 0.334 4.391 3.960 0.162 0.000 0.232 1011 G C 0.308 174.911 174.900 -0.495 0.000 1.213 1011 G CA 1.090 45.535 45.100 -1.092 0.000 1.637 1011 G HN 0.805 nan 8.290 nan 0.000 0.572 1012 E N -1.814 118.118 120.200 -0.447 0.000 2.763 1012 E HA -0.066 4.381 4.350 0.162 0.000 0.282 1012 E C 1.788 178.223 176.600 -0.274 0.000 1.124 1012 E CA -0.252 55.986 56.400 -0.270 0.000 2.045 1012 E CB -0.517 29.046 29.700 -0.228 0.000 2.468 1012 E HN 0.228 nan 8.360 nan 0.000 1.058 1013 Q N 1.042 120.625 119.800 -0.362 0.000 2.135 1013 Q HA -0.193 4.245 4.340 0.162 0.000 0.204 1013 Q C 1.733 177.638 176.000 -0.159 0.000 0.981 1013 Q CA 1.846 57.461 55.803 -0.313 0.000 0.856 1013 Q CB -0.219 28.354 28.738 -0.275 0.000 0.902 1013 Q HN 0.152 nan 8.270 nan 0.000 0.425 1014 N N 0.104 118.711 118.700 -0.156 0.000 2.060 1014 N HA -0.209 4.628 4.740 0.162 0.000 0.195 1014 N C 1.496 177.001 175.510 -0.008 0.000 1.028 1014 N CA 1.682 54.693 53.050 -0.064 0.000 0.861 1014 N CB -0.011 38.431 38.487 -0.074 0.000 1.029 1014 N HN 0.120 nan 8.380 nan 0.000 0.428 1015 M N 0.310 119.899 119.600 -0.017 0.000 2.067 1015 M HA -0.064 4.513 4.480 0.162 0.000 0.260 1015 M C 2.234 178.597 176.300 0.105 0.000 1.069 1015 M CA 1.028 56.374 55.300 0.076 0.000 1.117 1015 M CB -1.216 31.459 32.600 0.125 0.000 1.334 1015 M HN 0.235 nan 8.290 nan 0.000 0.407 1016 I N 0.023 120.609 120.570 0.027 0.000 2.182 1016 I HA -0.302 3.966 4.170 0.162 0.000 0.248 1016 I C 2.231 178.380 176.117 0.053 0.000 1.073 1016 I CA 1.680 62.989 61.300 0.015 0.000 1.335 1016 I CB -0.843 37.108 38.000 -0.081 0.000 1.031 1016 I HN 0.400 nan 8.210 nan 0.000 0.420 1017 G N -0.744 108.081 108.800 0.042 0.000 2.777 1017 G HA2 -0.088 3.970 3.960 0.162 0.000 0.211 1017 G HA3 -0.088 3.970 3.960 0.162 0.000 0.211 1017 G C 1.543 176.490 174.900 0.078 0.000 1.149 1017 G CA 0.023 45.155 45.100 0.054 0.000 0.785 1017 G HN 0.276 nan 8.290 nan 0.000 0.536 1018 M N 0.518 120.181 119.600 0.105 0.000 2.287 1018 M HA 0.041 4.619 4.480 0.162 0.000 0.266 1018 M C 2.554 178.945 176.300 0.153 0.000 1.079 1018 M CA 1.383 56.759 55.300 0.127 0.000 1.146 1018 M CB -0.111 32.581 32.600 0.153 0.000 1.374 1018 M HN 0.112 nan 8.290 nan 0.000 0.435 1019 T N 1.856 116.535 114.554 0.209 0.000 2.665 1019 T HA -0.110 4.338 4.350 0.162 0.000 0.268 1019 T C -0.960 173.852 174.700 0.185 0.000 1.035 1019 T CA 1.758 64.038 62.100 0.300 0.000 1.151 1019 T CB -1.698 67.407 68.868 0.395 0.000 0.862 1019 T HN 0.421 nan 8.240 nan 0.000 0.438 1020 P HA -0.075 nan 4.420 nan 0.000 0.213 1020 P C 1.548 178.815 177.300 -0.055 0.000 1.170 1020 P CA 1.436 64.535 63.100 -0.002 0.000 0.893 1020 P CB -0.430 31.255 31.700 -0.025 0.000 0.784 1021 T N 0.476 115.024 114.554 -0.010 0.000 2.699 1021 T HA -0.098 4.350 4.350 0.162 0.000 0.268 1021 T C 2.055 176.756 174.700 0.001 0.000 1.036 1021 T CA 1.526 63.623 62.100 -0.004 0.000 1.147 1021 T CB -1.072 67.819 68.868 0.039 0.000 0.862 1021 T HN -0.113 nan 8.240 nan 0.000 0.446 1022 V N 1.475 121.407 119.914 0.031 0.000 2.270 1022 V HA -0.130 4.087 4.120 0.162 0.000 0.245 1022 V C 3.080 179.159 176.094 -0.026 0.000 1.043 1022 V CA 1.881 64.201 62.300 0.032 0.000 1.014 1022 V CB -1.227 30.648 31.823 0.086 0.000 0.645 1022 V HN 0.618 nan 8.190 nan 0.000 0.447 1023 I N 0.132 120.646 120.570 -0.093 0.000 2.163 1023 I HA -0.160 4.107 4.170 0.162 0.000 0.243 1023 I C 2.696 178.700 176.117 -0.189 0.000 1.085 1023 I CA 2.724 63.915 61.300 -0.181 0.000 1.347 1023 I CB -1.704 36.179 38.000 -0.195 0.000 1.044 1023 I HN 0.375 nan 8.210 nan 0.000 0.408 1024 A N -0.131 122.514 122.820 -0.292 0.000 1.869 1024 A HA -0.189 4.229 4.320 0.162 0.000 0.218 1024 A C 2.535 179.927 177.584 -0.320 0.000 1.203 1024 A CA 2.705 54.483 52.037 -0.432 0.000 0.638 1024 A CB -1.390 17.369 19.000 -0.402 0.000 0.831 1024 A HN 0.788 nan 8.150 nan 0.000 0.450 1025 V N -0.458 119.388 119.914 -0.113 0.000 2.343 1025 V HA -0.301 3.916 4.120 0.162 0.000 0.247 1025 V C 2.467 178.592 176.094 0.052 0.000 1.051 1025 V CA 2.660 65.007 62.300 0.078 0.000 1.036 1025 V CB -1.113 30.829 31.823 0.198 0.000 0.654 1025 V HN 0.871 nan 8.190 nan 0.000 0.451 1026 H N -0.675 118.360 119.070 -0.059 0.000 2.290 1026 H HA -0.284 4.371 4.556 0.164 0.000 0.298 1026 H C 2.162 177.453 175.328 -0.061 0.000 1.087 1026 H CA 2.645 58.659 56.048 -0.055 0.000 1.291 1026 H CB -0.472 29.227 29.762 -0.103 0.000 1.369 1026 H HN 0.482 nan 8.280 nan 0.000 0.492 1027 Y N 0.534 120.658 120.300 -0.292 0.000 2.145 1027 Y HA -0.174 4.472 4.550 0.161 0.000 0.286 1027 Y C 2.313 177.975 175.900 -0.398 0.000 1.145 1027 Y CA 1.843 59.743 58.100 -0.333 0.000 1.148 1027 Y CB -0.422 37.847 38.460 -0.318 0.000 0.981 1027 Y HN 0.243 nan 8.280 nan 0.000 0.507 1028 L N -0.166 120.785 121.223 -0.454 0.000 2.191 1028 L HA -0.212 4.226 4.340 0.162 0.000 0.212 1028 L C 1.695 178.257 176.870 -0.513 0.000 1.103 1028 L CA 1.452 55.818 54.840 -0.790 0.000 0.769 1028 L CB -0.493 40.636 42.059 -1.550 0.000 0.908 1028 L HN 0.213 nan 8.230 nan 0.000 0.438 1029 D N -0.079 120.218 120.400 -0.171 0.000 2.162 1029 D HA -0.108 4.630 4.640 0.162 0.000 0.203 1029 D C 2.410 178.636 176.300 -0.122 0.000 0.967 1029 D CA 1.342 55.373 54.000 0.052 0.000 0.840 1029 D CB 0.116 40.971 40.800 0.091 0.000 0.972 1029 D HN 0.399 nan 8.370 nan 0.000 0.482 1030 E N 0.257 120.280 120.200 -0.296 0.000 2.051 1030 E HA -0.091 4.357 4.350 0.162 0.000 0.189 1030 E C 2.016 178.450 176.600 -0.277 0.000 0.979 1030 E CA 1.604 57.832 56.400 -0.286 0.000 0.803 1030 E CB -1.402 28.074 29.700 -0.373 0.000 0.761 1030 E HN 0.393 nan 8.360 nan 0.000 0.451 1031 T N -1.176 113.121 114.554 -0.428 0.000 3.148 1031 T HA 0.128 4.576 4.350 0.162 0.000 0.253 1031 T C 0.401 174.939 174.700 -0.270 0.000 1.134 1031 T CA 0.677 62.539 62.100 -0.397 0.000 1.051 1031 T CB -0.582 67.891 68.868 -0.659 0.000 0.959 1031 T HN 0.581 nan 8.240 nan 0.000 0.525 1032 E N 0.960 121.034 120.200 -0.210 0.000 2.199 1032 E HA -0.257 4.191 4.350 0.162 0.000 0.208 1032 E C 0.132 176.683 176.600 -0.081 0.000 1.310 1032 E CA 0.344 56.700 56.400 -0.072 0.000 0.709 1032 E CB -1.631 28.056 29.700 -0.021 0.000 1.127 1032 E HN 0.730 nan 8.360 nan 0.000 0.354 1033 Q N -1.219 118.451 119.800 -0.216 0.000 2.204 1033 Q HA 0.052 4.490 4.340 0.162 0.000 0.209 1033 Q C 0.881 176.829 176.000 -0.087 0.000 0.861 1033 Q CA -0.251 55.462 55.803 -0.151 0.000 0.971 1033 Q CB 0.130 28.750 28.738 -0.196 0.000 1.095 1033 Q HN 0.494 nan 8.270 nan 0.000 0.486 1034 W N 1.612 122.920 121.300 0.013 0.000 2.331 1034 W HA -0.275 4.478 4.660 0.157 0.000 0.291 1034 W C 2.588 179.175 176.519 0.113 0.000 1.214 1034 W CA 1.652 59.051 57.345 0.090 0.000 1.228 1034 W CB -0.029 29.457 29.460 0.044 0.000 1.135 1034 W HN 0.416 nan 8.180 nan 0.000 0.537 1035 E N 0.712 121.072 120.200 0.266 0.000 2.077 1035 E HA -0.183 4.265 4.350 0.162 0.000 0.193 1035 E C 1.686 178.367 176.600 0.134 0.000 0.989 1035 E CA 2.061 58.561 56.400 0.167 0.000 0.800 1035 E CB -1.163 28.600 29.700 0.105 0.000 0.746 1035 E HN 0.334 nan 8.360 nan 0.000 0.452 1036 K N -0.983 119.489 120.400 0.120 0.000 2.596 1036 K HA 0.552 4.970 4.320 0.162 0.000 0.211 1036 K C 0.900 177.600 176.600 0.168 0.000 1.046 1036 K CA 0.489 56.836 56.287 0.101 0.000 1.202 1036 K CB -0.746 31.793 32.500 0.065 0.000 0.925 1036 K HN 0.545 nan 8.250 nan 0.000 0.486 1037 F N -1.309 118.653 119.950 0.020 0.000 2.828 1037 F HA 0.377 5.000 4.527 0.161 0.000 0.368 1037 F C 0.476 176.334 175.800 0.097 0.000 0.877 1037 F CA 0.895 58.901 58.000 0.011 0.000 1.071 1037 F CB 1.369 40.300 39.000 -0.116 0.000 1.006 1037 F HN 0.400 nan 8.300 nan 0.000 0.598 1038 G N 2.121 111.035 108.800 0.190 0.000 3.400 1038 G HA2 -0.058 3.999 3.960 0.162 0.000 0.679 1038 G HA3 -0.058 3.999 3.960 0.162 0.000 0.679 1038 G C 0.086 175.175 174.900 0.315 0.000 1.239 1038 G CA -0.286 44.886 45.100 0.120 0.000 1.049 1038 G HN 0.316 nan 8.290 nan 0.000 0.539 1039 L N 1.685 123.021 121.223 0.190 0.000 2.005 1039 L HA 0.069 4.506 4.340 0.162 0.000 0.207 1039 L C 3.189 180.057 176.870 -0.002 0.000 1.072 1039 L CA 2.332 57.230 54.840 0.097 0.000 0.744 1039 L CB -0.746 41.331 42.059 0.029 0.000 0.895 1039 L HN 0.867 nan 8.230 nan 0.000 0.433 1040 E N 0.989 121.194 120.200 0.008 0.000 2.448 1040 E HA -0.218 4.230 4.350 0.162 0.000 0.203 1040 E C 2.165 178.767 176.600 0.004 0.000 1.046 1040 E CA 1.763 58.153 56.400 -0.015 0.000 0.871 1040 E CB -0.972 28.723 29.700 -0.009 0.000 0.790 1040 E HN 0.619 nan 8.360 nan 0.000 0.545 1041 K N 0.424 120.870 120.400 0.077 0.000 2.166 1041 K HA 0.169 4.586 4.320 0.162 0.000 0.201 1041 K C 2.158 178.843 176.600 0.141 0.000 1.052 1041 K CA 0.916 57.307 56.287 0.174 0.000 0.969 1041 K CB -0.379 32.328 32.500 0.345 0.000 0.761 1041 K HN 0.424 nan 8.250 nan 0.000 0.459 1042 R N 0.230 120.638 120.500 -0.153 0.000 2.113 1042 R HA -0.283 4.154 4.340 0.162 0.000 0.244 1042 R C 2.570 178.747 176.300 -0.205 0.000 1.142 1042 R CA 2.347 58.127 56.100 -0.533 0.000 0.953 1042 R CB -0.179 29.245 30.300 -1.460 0.000 0.860 1042 R HN 0.497 nan 8.270 nan 0.000 0.438 1043 Q N -0.055 119.638 119.800 -0.179 0.000 2.061 1043 Q HA -0.104 4.334 4.340 0.162 0.000 0.204 1043 Q C 1.869 177.850 176.000 -0.033 0.000 0.984 1043 Q CA 2.321 58.064 55.803 -0.101 0.000 0.846 1043 Q CB -0.918 27.769 28.738 -0.086 0.000 0.902 1043 Q HN 0.501 nan 8.270 nan 0.000 0.421 1044 G N -0.609 108.192 108.800 0.001 0.000 2.471 1044 G HA2 -0.056 4.002 3.960 0.162 0.000 0.219 1044 G HA3 -0.056 4.002 3.960 0.162 0.000 0.219 1044 G C 1.363 176.297 174.900 0.057 0.000 1.125 1044 G CA 0.807 45.926 45.100 0.032 0.000 0.775 1044 G HN 0.519 nan 8.290 nan 0.000 0.548 1045 A N 0.253 123.120 122.820 0.079 0.000 1.930 1045 A HA 0.255 4.672 4.320 0.162 0.000 0.215 1045 A C 2.257 179.878 177.584 0.062 0.000 1.176 1045 A CA 0.840 52.942 52.037 0.108 0.000 0.632 1045 A CB -0.270 18.854 19.000 0.207 0.000 0.819 1045 A HN 0.258 nan 8.150 nan 0.000 0.445 1046 L N -0.201 121.036 121.223 0.023 0.000 2.042 1046 L HA -0.156 4.282 4.340 0.162 0.000 0.210 1046 L C 2.401 179.275 176.870 0.007 0.000 1.076 1046 L CA 2.169 57.009 54.840 -0.001 0.000 0.749 1046 L CB -0.623 41.413 42.059 -0.040 0.000 0.893 1046 L HN 0.417 nan 8.230 nan 0.000 0.432 1047 E N -0.621 119.586 120.200 0.012 0.000 2.077 1047 E HA -0.172 4.276 4.350 0.162 0.000 0.193 1047 E C 2.272 178.895 176.600 0.038 0.000 0.989 1047 E CA 0.961 57.373 56.400 0.021 0.000 0.800 1047 E CB -0.195 29.516 29.700 0.018 0.000 0.746 1047 E HN 0.333 nan 8.360 nan 0.000 0.452 1048 L N 0.099 121.350 121.223 0.045 0.000 2.012 1048 L HA -0.198 4.239 4.340 0.162 0.000 0.210 1048 L C 2.341 179.248 176.870 0.063 0.000 1.073 1048 L CA 1.243 56.117 54.840 0.056 0.000 0.748 1048 L CB -0.466 41.630 42.059 0.061 0.000 0.891 1048 L HN 0.248 nan 8.230 nan 0.000 0.431 1049 I N -0.199 120.404 120.570 0.055 0.000 2.493 1049 I HA -0.288 3.979 4.170 0.162 0.000 0.254 1049 I C 2.629 178.782 176.117 0.059 0.000 1.160 1049 I CA 1.151 62.483 61.300 0.054 0.000 1.445 1049 I CB -0.228 37.789 38.000 0.029 0.000 1.086 1049 I HN 0.270 nan 8.210 nan 0.000 0.433 1050 K N 1.523 121.955 120.400 0.052 0.000 2.116 1050 K HA -0.179 4.239 4.320 0.162 0.000 0.203 1050 K C 2.216 178.891 176.600 0.125 0.000 1.052 1050 K CA 1.054 57.390 56.287 0.080 0.000 0.952 1050 K CB 0.072 32.599 32.500 0.045 0.000 0.729 1050 K HN 0.070 nan 8.250 nan 0.000 0.446 1051 K N 0.040 120.493 120.400 0.089 0.000 2.002 1051 K HA -0.108 4.309 4.320 0.162 0.000 0.209 1051 K C 2.063 178.722 176.600 0.098 0.000 1.048 1051 K CA 1.749 58.085 56.287 0.082 0.000 0.930 1051 K CB -0.491 32.049 32.500 0.067 0.000 0.714 1051 K HN 0.296 nan 8.250 nan 0.000 0.438 1052 G N 0.225 109.091 108.800 0.110 0.000 2.475 1052 G HA2 -0.321 3.736 3.960 0.162 0.000 0.220 1052 G HA3 -0.321 3.736 3.960 0.162 0.000 0.220 1052 G C 1.363 176.362 174.900 0.165 0.000 1.125 1052 G CA 1.154 46.331 45.100 0.128 0.000 0.755 1052 G HN 0.486 nan 8.290 nan 0.000 0.565 1053 Y N 2.243 122.556 120.300 0.022 0.000 2.114 1053 Y HA -0.159 4.517 4.550 0.209 0.000 0.284 1053 Y C 2.989 178.912 175.900 0.039 0.000 1.143 1053 Y CA 2.167 60.237 58.100 -0.049 0.000 1.135 1053 Y CB -0.766 37.583 38.460 -0.186 0.000 0.980 1053 Y HN 0.196 nan 8.280 nan 0.000 0.499 1054 T N 0.859 115.300 114.554 -0.189 0.000 2.622 1054 T HA -0.271 4.176 4.350 0.162 0.000 0.266 1054 T C 1.766 176.406 174.700 -0.100 0.000 1.047 1054 T CA 2.061 64.021 62.100 -0.234 0.000 1.159 1054 T CB -0.477 68.367 68.868 -0.041 0.000 0.863 1054 T HN 0.465 nan 8.240 nan 0.000 0.422 1055 Q N 0.347 120.163 119.800 0.027 0.000 2.181 1055 Q HA -0.183 4.255 4.340 0.162 0.000 0.205 1055 Q C 2.443 178.591 176.000 0.247 0.000 0.980 1055 Q CA 1.325 57.204 55.803 0.127 0.000 0.862 1055 Q CB -0.183 28.645 28.738 0.151 0.000 0.905 1055 Q HN 0.411 nan 8.270 nan 0.000 0.429 1056 Q N 0.720 120.641 119.800 0.202 0.000 2.245 1056 Q HA -0.029 4.408 4.340 0.162 0.000 0.201 1056 Q C 1.690 177.916 176.000 0.377 0.000 0.955 1056 Q CA 0.875 56.865 55.803 0.313 0.000 0.870 1056 Q CB -0.018 28.864 28.738 0.241 0.000 0.945 1056 Q HN 0.386 nan 8.270 nan 0.000 0.461 1057 L N -0.161 121.150 121.223 0.146 0.000 2.131 1057 L HA -0.124 4.313 4.340 0.162 0.000 0.210 1057 L C 2.229 179.133 176.870 0.056 0.000 1.092 1057 L CA 0.957 55.856 54.840 0.098 0.000 0.759 1057 L CB -0.625 41.339 42.059 -0.158 0.000 0.903 1057 L HN 0.321 nan 8.230 nan 0.000 0.435 1058 A N -0.423 122.396 122.820 -0.002 0.000 2.024 1058 A HA -0.184 4.234 4.320 0.162 0.000 0.220 1058 A C 1.555 178.898 177.584 -0.402 0.000 1.164 1058 A CA 1.437 53.336 52.037 -0.231 0.000 0.643 1058 A CB -0.626 18.166 19.000 -0.347 0.000 0.806 1058 A HN 0.427 nan 8.150 nan 0.000 0.451 1059 F N -0.661 119.338 119.950 0.081 0.000 2.639 1059 F HA 0.260 4.825 4.527 0.063 0.000 0.300 1059 F C 0.960 176.738 175.800 -0.037 0.000 1.109 1059 F CA -0.275 57.769 58.000 0.073 0.000 1.335 1059 F CB 0.207 39.280 39.000 0.122 0.000 1.014 1059 F HN 0.033 nan 8.300 nan 0.000 0.537 1060 R N 2.036 122.485 120.500 -0.085 0.000 2.216 1060 R HA 0.191 4.628 4.340 0.162 0.000 0.332 1060 R C 0.038 176.091 176.300 -0.413 0.000 1.056 1060 R CA -0.188 55.548 56.100 -0.607 0.000 0.901 1060 R CB 0.466 30.494 30.300 -0.453 0.000 1.039 1060 R HN 0.318 nan 8.270 nan 0.000 0.456 1061 Q N 4.565 124.082 119.800 -0.470 0.000 2.443 1061 Q HA 0.070 4.507 4.340 0.162 0.000 0.232 1061 Q C -1.655 174.180 176.000 -0.275 0.000 1.026 1061 Q CA -1.670 53.952 55.803 -0.302 0.000 0.924 1061 Q CB 0.647 29.206 28.738 -0.297 0.000 1.256 1061 Q HN 0.485 nan 8.270 nan 0.000 0.519 1062 P HA -0.243 nan 4.420 nan 0.000 0.216 1062 P C 1.163 178.383 177.300 -0.132 0.000 1.154 1062 P CA 1.855 64.881 63.100 -0.124 0.000 0.865 1062 P CB 0.048 31.704 31.700 -0.073 0.000 0.789 1063 S N -2.568 113.029 115.700 -0.173 0.000 2.595 1063 S HA 0.007 4.575 4.470 0.162 0.000 0.235 1063 S C 1.085 175.528 174.600 -0.261 0.000 0.974 1063 S CA 0.822 58.926 58.200 -0.159 0.000 0.942 1063 S CB -1.030 62.052 63.200 -0.197 0.000 0.766 1063 S HN 0.049 nan 8.310 nan 0.000 0.536 1064 S N -0.888 114.613 115.700 -0.331 0.000 3.018 1064 S HA -0.122 4.445 4.470 0.162 0.000 0.274 1064 S C 0.319 174.592 174.600 -0.545 0.000 1.300 1064 S CA 0.573 58.572 58.200 -0.335 0.000 1.179 1064 S CB -2.037 61.109 63.200 -0.091 0.000 1.427 1064 S HN 1.327 nan 8.310 nan 0.000 0.668 1065 A N 0.142 122.462 122.820 -0.834 0.000 2.295 1065 A HA 0.807 5.224 4.320 0.162 0.000 0.318 1065 A C -0.263 176.860 177.584 -0.767 0.000 1.134 1065 A CA -0.240 51.219 52.037 -0.962 0.000 0.827 1065 A CB 0.459 18.221 19.000 -2.063 0.000 1.136 1065 A HN 0.241 nan 8.150 nan 0.000 0.493 1066 F N -0.006 119.753 119.950 -0.319 0.000 2.497 1066 F HA 0.785 5.403 4.527 0.151 0.000 0.331 1066 F C 0.713 176.446 175.800 -0.112 0.000 1.060 1066 F CA 0.319 58.226 58.000 -0.155 0.000 0.989 1066 F CB 2.077 41.012 39.000 -0.109 0.000 1.245 1066 F HN 0.842 nan 8.300 nan 0.000 0.486 1067 A N 0.183 123.087 122.820 0.140 0.000 2.524 1067 A HA 0.745 5.163 4.320 0.162 0.000 0.303 1067 A C 0.194 177.747 177.584 -0.052 0.000 1.195 1067 A CA -0.084 51.984 52.037 0.052 0.000 0.651 1067 A CB 0.234 19.262 19.000 0.047 0.000 1.323 1067 A HN 0.876 nan 8.150 nan 0.000 0.479 1068 A N -0.775 121.920 122.820 -0.208 0.000 1.897 1068 A HA 0.495 4.913 4.320 0.162 0.000 0.215 1068 A C 0.277 177.379 177.584 -0.803 0.000 1.181 1068 A CA 1.365 53.019 52.037 -0.639 0.000 0.620 1068 A CB -0.410 18.121 19.000 -0.782 0.000 0.821 1068 A HN 0.758 nan 8.150 nan 0.000 0.443 1069 F N -3.020 117.032 119.950 0.170 0.000 2.577 1069 F HA 0.465 5.096 4.527 0.172 0.000 0.318 1069 F C 0.955 176.879 175.800 0.208 0.000 1.065 1069 F CA -0.997 57.172 58.000 0.281 0.000 0.929 1069 F CB 1.682 40.790 39.000 0.180 0.000 1.237 1069 F HN -0.221 nan 8.300 nan 0.000 0.468 1070 V N 0.995 121.127 119.914 0.362 0.000 3.241 1070 V HA -0.127 4.090 4.120 0.162 0.000 0.269 1070 V C 1.787 177.951 176.094 0.115 0.000 1.151 1070 V CA 2.190 64.578 62.300 0.147 0.000 1.158 1070 V CB -1.506 30.339 31.823 0.036 0.000 0.764 1070 V HN 0.812 nan 8.190 nan 0.000 0.508 1071 K N 0.230 120.735 120.400 0.176 0.000 2.355 1071 K HA 0.256 4.673 4.320 0.162 0.000 0.198 1071 K C 1.140 177.823 176.600 0.138 0.000 1.039 1071 K CA -0.110 56.247 56.287 0.117 0.000 1.075 1071 K CB 0.063 32.613 32.500 0.082 0.000 0.870 1071 K HN 0.480 nan 8.250 nan 0.000 0.540 1072 R N 0.585 121.208 120.500 0.206 0.000 2.490 1072 R HA 0.560 4.997 4.340 0.162 0.000 0.278 1072 R C -0.002 176.367 176.300 0.116 0.000 1.069 1072 R CA 0.163 56.373 56.100 0.184 0.000 1.080 1072 R CB 1.056 31.499 30.300 0.238 0.000 1.030 1072 R HN 0.294 nan 8.270 nan 0.000 0.491 1073 A N 5.683 128.565 122.820 0.103 0.000 2.511 1073 A HA 0.224 4.641 4.320 0.162 0.000 0.242 1073 A C -2.002 175.640 177.584 0.096 0.000 1.069 1073 A CA -1.153 50.942 52.037 0.097 0.000 0.763 1073 A CB -0.234 18.826 19.000 0.101 0.000 1.001 1073 A HN 0.638 nan 8.150 nan 0.000 0.498 1074 P HA 0.026 nan 4.420 nan 0.000 0.265 1074 P C -0.250 177.152 177.300 0.170 0.000 1.193 1074 P CA 0.263 63.388 63.100 0.043 0.000 0.765 1074 P CB 0.812 32.473 31.700 -0.066 0.000 0.823 1075 S N 1.854 117.644 115.700 0.150 0.000 2.429 1075 S HA 0.249 4.816 4.470 0.162 0.000 0.302 1075 S C 1.367 176.153 174.600 0.311 0.000 1.115 1075 S CA -0.413 57.917 58.200 0.217 0.000 1.095 1075 S CB 0.135 63.441 63.200 0.175 0.000 0.987 1075 S HN 0.388 nan 8.310 nan 0.000 0.474 1076 T N 4.520 119.297 114.554 0.371 0.000 2.708 1076 T HA -0.122 4.326 4.350 0.162 0.000 0.266 1076 T C 1.214 176.088 174.700 0.290 0.000 1.037 1076 T CA 1.606 63.944 62.100 0.396 0.000 1.146 1076 T CB -0.419 68.618 68.868 0.281 0.000 0.865 1076 T HN 0.867 nan 8.240 nan 0.000 0.435 1077 W N 1.359 122.687 121.300 0.048 0.000 2.354 1077 W HA -0.081 4.675 4.660 0.161 0.000 0.315 1077 W C 1.998 178.544 176.519 0.045 0.000 1.206 1077 W CA 0.703 57.998 57.345 -0.084 0.000 1.290 1077 W CB -0.730 28.563 29.460 -0.278 0.000 1.152 1077 W HN 0.119 nan 8.180 nan 0.000 0.489 1078 L N 0.596 121.987 121.223 0.279 0.000 2.042 1078 L HA -0.225 4.212 4.340 0.162 0.000 0.210 1078 L C 2.440 179.295 176.870 -0.025 0.000 1.076 1078 L CA 2.768 57.676 54.840 0.113 0.000 0.749 1078 L CB -1.306 40.863 42.059 0.183 0.000 0.893 1078 L HN -0.026 nan 8.230 nan 0.000 0.432 1079 T N -0.399 114.210 114.554 0.091 0.000 2.684 1079 T HA -0.225 4.222 4.350 0.162 0.000 0.267 1079 T C 1.888 176.574 174.700 -0.022 0.000 1.036 1079 T CA 1.471 63.639 62.100 0.113 0.000 1.148 1079 T CB -0.643 68.371 68.868 0.242 0.000 0.863 1079 T HN 0.511 nan 8.240 nan 0.000 0.436 1080 A N 0.335 123.157 122.820 0.004 0.000 1.933 1080 A HA -0.093 4.324 4.320 0.162 0.000 0.218 1080 A C 2.119 179.578 177.584 -0.207 0.000 1.175 1080 A CA 1.447 53.446 52.037 -0.064 0.000 0.628 1080 A CB -0.940 18.117 19.000 0.094 0.000 0.814 1080 A HN 0.568 nan 8.150 nan 0.000 0.444 1081 Y N 0.452 120.510 120.300 -0.402 0.000 2.200 1081 Y HA -0.130 4.512 4.550 0.152 0.000 0.290 1081 Y C 2.379 177.925 175.900 -0.590 0.000 1.137 1081 Y CA 1.588 59.328 58.100 -0.599 0.000 1.163 1081 Y CB -0.397 37.465 38.460 -0.996 0.000 0.988 1081 Y HN 0.061 nan 8.280 nan 0.000 0.518 1082 V N -0.846 118.622 119.914 -0.743 0.000 2.392 1082 V HA -0.322 3.896 4.120 0.162 0.000 0.249 1082 V C 2.343 177.773 176.094 -1.107 0.000 1.059 1082 V CA 1.703 63.309 62.300 -1.157 0.000 1.051 1082 V CB -0.883 30.067 31.823 -1.456 0.000 0.658 1082 V HN 0.327 nan 8.190 nan 0.000 0.455 1083 V N 0.082 119.610 119.914 -0.643 0.000 2.261 1083 V HA -0.319 3.899 4.120 0.162 0.000 0.246 1083 V C 2.398 178.294 176.094 -0.330 0.000 1.047 1083 V CA 2.513 64.596 62.300 -0.361 0.000 1.015 1083 V CB -0.732 30.953 31.823 -0.229 0.000 0.642 1083 V HN 0.595 nan 8.190 nan 0.000 0.446 1084 K N 0.129 120.243 120.400 -0.477 0.000 2.009 1084 K HA -0.185 4.233 4.320 0.162 0.000 0.210 1084 K C 2.074 178.482 176.600 -0.319 0.000 1.049 1084 K CA 2.039 58.059 56.287 -0.444 0.000 0.929 1084 K CB -0.304 31.788 32.500 -0.680 0.000 0.714 1084 K HN 0.298 nan 8.250 nan 0.000 0.440 1085 V N 0.966 120.556 119.914 -0.540 0.000 2.295 1085 V HA -0.222 3.996 4.120 0.162 0.000 0.246 1085 V C 2.246 178.437 176.094 0.160 0.000 1.049 1085 V CA 1.656 63.864 62.300 -0.153 0.000 1.024 1085 V CB -0.633 30.997 31.823 -0.321 0.000 0.648 1085 V HN 0.268 nan 8.190 nan 0.000 0.447 1086 F N 0.847 120.685 119.950 -0.187 0.000 2.365 1086 F HA -0.074 4.491 4.527 0.063 0.000 0.300 1086 F C 2.613 178.354 175.800 -0.097 0.000 1.090 1086 F CA 1.025 58.953 58.000 -0.119 0.000 1.408 1086 F CB -1.297 37.641 39.000 -0.103 0.000 1.060 1086 F HN 0.119 nan 8.300 nan 0.000 0.534 1087 S N 0.049 115.807 115.700 0.096 0.000 2.423 1087 S HA -0.057 4.510 4.470 0.162 0.000 0.231 1087 S C 2.199 176.808 174.600 0.016 0.000 1.014 1087 S CA 0.668 58.886 58.200 0.030 0.000 0.965 1087 S CB -0.213 62.977 63.200 -0.015 0.000 0.785 1087 S HN 0.306 nan 8.310 nan 0.000 0.495 1088 L N 0.719 121.955 121.223 0.021 0.000 2.209 1088 L HA 0.125 4.562 4.340 0.162 0.000 0.207 1088 L C 2.599 179.470 176.870 0.003 0.000 1.094 1088 L CA 0.800 55.630 54.840 -0.018 0.000 0.790 1088 L CB -0.674 41.309 42.059 -0.127 0.000 0.932 1088 L HN 0.294 nan 8.230 nan 0.000 0.447 1089 A N -0.091 122.725 122.820 -0.006 0.000 2.172 1089 A HA -0.073 4.344 4.320 0.162 0.000 0.216 1089 A C 2.082 179.597 177.584 -0.115 0.000 1.154 1089 A CA 0.749 52.743 52.037 -0.071 0.000 0.701 1089 A CB -0.571 18.338 19.000 -0.151 0.000 0.789 1089 A HN 0.222 nan 8.150 nan 0.000 0.465 1090 V N 0.526 120.391 119.914 -0.081 0.000 3.330 1090 V HA -0.176 4.042 4.120 0.162 0.000 0.273 1090 V C 0.906 176.966 176.094 -0.057 0.000 1.179 1090 V CA 1.874 64.125 62.300 -0.083 0.000 1.174 1090 V CB -1.244 30.552 31.823 -0.045 0.000 0.794 1090 V HN 0.715 nan 8.190 nan 0.000 0.527 1091 N N -1.200 117.479 118.700 -0.035 0.000 2.177 1091 N HA 0.316 5.154 4.740 0.162 0.000 0.218 1091 N C 0.904 176.399 175.510 -0.025 0.000 1.182 1091 N CA 0.025 53.064 53.050 -0.017 0.000 0.882 1091 N CB 0.732 39.232 38.487 0.022 0.000 1.052 1091 N HN 0.320 nan 8.380 nan 0.000 0.519 1092 L N -0.561 120.632 121.223 -0.050 0.000 2.666 1092 L HA 0.485 4.922 4.340 0.162 0.000 0.184 1092 L C 0.582 177.399 176.870 -0.088 0.000 1.092 1092 L CA 0.116 54.924 54.840 -0.052 0.000 0.857 1092 L CB 0.011 42.052 42.059 -0.031 0.000 1.281 1092 L HN 0.071 nan 8.230 nan 0.000 0.489 1093 I N -2.598 117.887 120.570 -0.140 0.000 3.457 1093 I HA 0.768 5.036 4.170 0.162 0.000 0.307 1093 I C -0.247 175.720 176.117 -0.250 0.000 1.138 1093 I CA -1.209 59.986 61.300 -0.175 0.000 0.974 1093 I CB 1.742 39.627 38.000 -0.192 0.000 1.324 1093 I HN -0.118 nan 8.210 nan 0.000 0.485 1094 A N 2.793 125.460 122.820 -0.257 0.000 2.488 1094 A HA 0.555 4.972 4.320 0.162 0.000 0.249 1094 A C -0.325 176.930 177.584 -0.548 0.000 1.083 1094 A CA 0.139 52.011 52.037 -0.275 0.000 0.768 1094 A CB -0.290 18.620 19.000 -0.150 0.000 1.017 1094 A HN 0.496 nan 8.150 nan 0.000 0.496 1095 I N 2.879 123.205 120.570 -0.406 0.000 2.447 1095 I HA 0.173 4.441 4.170 0.162 0.000 0.287 1095 I C -0.451 175.586 176.117 -0.134 0.000 1.023 1095 I CA -0.582 60.447 61.300 -0.451 0.000 1.083 1095 I CB 1.748 39.543 38.000 -0.342 0.000 1.245 1095 I HN 0.644 nan 8.210 nan 0.000 0.434 1096 D N 4.582 125.000 120.400 0.029 0.000 2.367 1096 D HA -0.005 4.733 4.640 0.162 0.000 0.255 1096 D C 1.476 177.832 176.300 0.094 0.000 1.300 1096 D CA 0.262 54.322 54.000 0.099 0.000 0.959 1096 D CB 0.986 41.896 40.800 0.183 0.000 1.064 1096 D HN 0.628 nan 8.370 nan 0.000 0.509 1097 S N 3.354 119.086 115.700 0.052 0.000 2.392 1097 S HA -0.312 4.256 4.470 0.162 0.000 0.232 1097 S C 1.606 176.255 174.600 0.082 0.000 1.041 1097 S CA 1.180 59.414 58.200 0.058 0.000 1.026 1097 S CB -0.259 62.961 63.200 0.033 0.000 0.845 1097 S HN 0.636 nan 8.310 nan 0.000 0.465 1098 Q N 0.196 120.044 119.800 0.080 0.000 2.226 1098 Q HA -0.047 4.391 4.340 0.162 0.000 0.204 1098 Q C 2.308 178.373 176.000 0.108 0.000 0.975 1098 Q CA 1.589 57.440 55.803 0.080 0.000 0.866 1098 Q CB -0.337 28.439 28.738 0.063 0.000 0.915 1098 Q HN 0.615 nan 8.270 nan 0.000 0.440 1099 V N 0.506 120.513 119.914 0.154 0.000 2.283 1099 V HA -0.236 3.982 4.120 0.162 0.000 0.243 1099 V C 2.130 178.369 176.094 0.242 0.000 1.039 1099 V CA 1.193 63.625 62.300 0.220 0.000 1.016 1099 V CB -0.498 31.529 31.823 0.339 0.000 0.650 1099 V HN 0.290 nan 8.190 nan 0.000 0.449 1100 L N 0.264 121.628 121.223 0.234 0.000 2.013 1100 L HA -0.213 4.224 4.340 0.162 0.000 0.212 1100 L C 2.289 179.237 176.870 0.130 0.000 1.073 1100 L CA 2.451 57.407 54.840 0.193 0.000 0.753 1100 L CB -0.659 41.493 42.059 0.156 0.000 0.890 1100 L HN 0.442 nan 8.230 nan 0.000 0.432 1101 c N -1.003 117.662 118.600 0.107 0.000 2.533 1101 c HA 0.211 4.878 4.570 0.162 0.000 0.272 1101 c C 2.671 176.823 174.090 0.103 0.000 1.371 1101 c CA -0.057 56.325 56.329 0.088 0.000 1.758 1101 c CB -1.718 40.833 42.510 0.067 0.000 1.972 1101 c HN 0.699 nan 8.230 nan 0.000 0.522 1102 G N 0.981 109.846 108.800 0.108 0.000 2.432 1102 G HA2 0.027 4.085 3.960 0.162 0.000 0.219 1102 G HA3 0.027 4.085 3.960 0.162 0.000 0.219 1102 G C 1.806 176.788 174.900 0.137 0.000 1.135 1102 G CA 1.064 46.225 45.100 0.102 0.000 0.767 1102 G HN 0.590 nan 8.290 nan 0.000 0.550 1103 A N 0.030 122.943 122.820 0.154 0.000 1.874 1103 A HA 0.214 4.632 4.320 0.162 0.000 0.214 1103 A C 2.541 180.269 177.584 0.241 0.000 1.189 1103 A CA 1.420 53.577 52.037 0.199 0.000 0.615 1103 A CB -0.547 18.595 19.000 0.237 0.000 0.830 1103 A HN 0.196 nan 8.150 nan 0.000 0.443 1104 V N 0.562 120.570 119.914 0.158 0.000 2.407 1104 V HA -0.265 3.953 4.120 0.162 0.000 0.248 1104 V C 2.561 178.742 176.094 0.146 0.000 1.055 1104 V CA 2.397 64.769 62.300 0.120 0.000 1.049 1104 V CB -0.581 31.280 31.823 0.064 0.000 0.662 1104 V HN 0.718 nan 8.190 nan 0.000 0.455 1105 K N -1.172 119.320 120.400 0.153 0.000 2.097 1105 K HA -0.264 4.153 4.320 0.162 0.000 0.206 1105 K C 2.017 178.727 176.600 0.182 0.000 1.049 1105 K CA 1.977 58.347 56.287 0.139 0.000 0.933 1105 K CB -0.300 32.271 32.500 0.119 0.000 0.717 1105 K HN 0.591 nan 8.250 nan 0.000 0.442 1106 W N 1.313 122.642 121.300 0.048 0.000 2.436 1106 W HA -0.079 4.687 4.660 0.177 0.000 0.284 1106 W C 1.319 177.888 176.519 0.082 0.000 1.225 1106 W CA 0.890 58.266 57.345 0.051 0.000 1.271 1106 W CB -0.076 29.406 29.460 0.037 0.000 1.114 1106 W HN 0.002 nan 8.180 nan 0.000 0.559 1107 L N 0.418 121.788 121.223 0.246 0.000 2.131 1107 L HA -0.281 4.157 4.340 0.162 0.000 0.210 1107 L C 2.242 179.186 176.870 0.122 0.000 1.092 1107 L CA 0.833 55.728 54.840 0.090 0.000 0.759 1107 L CB -0.701 41.427 42.059 0.115 0.000 0.903 1107 L HN 0.028 nan 8.230 nan 0.000 0.435 1108 I N 0.122 120.753 120.570 0.103 0.000 2.201 1108 I HA -0.165 4.103 4.170 0.162 0.000 0.233 1108 I C 2.283 178.366 176.117 -0.056 0.000 1.067 1108 I CA 1.324 62.676 61.300 0.086 0.000 1.354 1108 I CB -1.427 36.616 38.000 0.071 0.000 1.108 1108 I HN 0.067 nan 8.210 nan 0.000 0.411 1109 L N 0.814 121.993 121.223 -0.074 0.000 2.801 1109 L HA 0.212 4.649 4.340 0.162 0.000 0.250 1109 L C 1.369 178.135 176.870 -0.174 0.000 1.222 1109 L CA 0.952 55.730 54.840 -0.102 0.000 1.054 1109 L CB -1.472 40.556 42.059 -0.051 0.000 1.330 1109 L HN 0.360 nan 8.230 nan 0.000 0.426 1110 E N -1.854 118.173 120.200 -0.288 0.000 2.626 1110 E HA 0.079 4.527 4.350 0.162 0.000 0.194 1110 E C 0.655 177.008 176.600 -0.411 0.000 0.950 1110 E CA 0.105 56.262 56.400 -0.406 0.000 1.583 1110 E CB 0.613 29.870 29.700 -0.739 0.000 1.881 1110 E HN 0.598 nan 8.360 nan 0.000 0.979 1111 K N 0.596 120.785 120.400 -0.351 0.000 2.544 1111 K HA 0.165 4.583 4.320 0.162 0.000 0.213 1111 K C 0.635 177.129 176.600 -0.175 0.000 1.392 1111 K CA 0.029 56.197 56.287 -0.199 0.000 0.980 1111 K CB 1.129 33.543 32.500 -0.144 0.000 1.177 1111 K HN 0.005 nan 8.250 nan 0.000 0.570 1112 Q N 2.187 121.771 119.800 -0.360 0.000 2.288 1112 Q HA 0.294 4.731 4.340 0.162 0.000 0.258 1112 Q C -0.545 175.157 176.000 -0.497 0.000 0.957 1112 Q CA -0.028 55.249 55.803 -0.876 0.000 0.919 1112 Q CB 0.691 28.794 28.738 -1.059 0.000 1.185 1112 Q HN 0.066 nan 8.270 nan 0.000 0.408 1113 K N 4.323 124.441 120.400 -0.471 0.000 2.185 1113 K HA 0.244 4.661 4.320 0.162 0.000 0.271 1113 K C -2.083 174.344 176.600 -0.289 0.000 1.013 1113 K CA -1.269 54.832 56.287 -0.310 0.000 0.943 1113 K CB -0.236 32.103 32.500 -0.268 0.000 0.998 1113 K HN 0.592 nan 8.250 nan 0.000 0.468 1114 P HA -0.220 nan 4.420 nan 0.000 0.219 1114 P C -0.224 176.990 177.300 -0.143 0.000 1.151 1114 P CA 1.247 64.258 63.100 -0.148 0.000 0.850 1114 P CB 0.156 31.795 31.700 -0.102 0.000 0.784 1119 Q N 0.833 120.723 119.800 0.150 0.000 2.456 1119 Q HA 0.830 5.267 4.340 0.162 0.000 0.283 1119 Q C -1.443 174.624 176.000 0.112 0.000 1.084 1119 Q CA -1.150 54.708 55.803 0.092 0.000 0.801 1119 Q CB 2.587 31.336 28.738 0.019 0.000 1.434 1119 Q HN 0.607 nan 8.270 nan 0.000 0.419 1120 E N 0.264 120.520 120.200 0.094 0.000 2.204 1120 E HA 0.459 4.906 4.350 0.162 0.000 0.276 1120 E C -0.963 175.686 176.600 0.080 0.000 0.974 1120 E CA -0.360 56.103 56.400 0.106 0.000 0.815 1120 E CB 1.495 31.247 29.700 0.086 0.000 1.119 1120 E HN 0.666 nan 8.360 nan 0.000 0.393 1121 D N 2.716 123.178 120.400 0.103 0.000 2.673 1121 D HA 0.352 5.089 4.640 0.162 0.000 0.278 1121 D C -1.183 175.172 176.300 0.091 0.000 1.393 1121 D CA 0.028 54.078 54.000 0.084 0.000 0.805 1121 D CB 0.850 41.702 40.800 0.086 0.000 1.110 1121 D HN 0.381 nan 8.370 nan 0.000 0.476 1122 A N 1.536 124.411 122.820 0.090 0.000 2.498 1122 A HA 0.456 4.873 4.320 0.162 0.000 0.305 1122 A C -3.120 174.502 177.584 0.064 0.000 1.031 1122 A CA -0.770 51.314 52.037 0.078 0.000 0.998 1122 A CB 1.381 20.444 19.000 0.105 0.000 1.429 1122 A HN -0.207 nan 8.150 nan 0.000 0.387 1123 P HA 0.463 nan 4.420 nan 0.000 0.278 1123 P C 0.232 177.528 177.300 -0.006 0.000 1.258 1123 P CA -0.434 62.660 63.100 -0.010 0.000 0.811 1123 P CB 1.086 32.750 31.700 -0.060 0.000 1.063 1124 V N 0.083 119.980 119.914 -0.028 0.000 2.740 1124 V HA 0.082 4.299 4.120 0.162 0.000 0.303 1124 V C 1.585 177.656 176.094 -0.038 0.000 1.054 1124 V CA 0.169 62.464 62.300 -0.008 0.000 1.106 1124 V CB -0.516 31.306 31.823 -0.001 0.000 0.957 1124 V HN 0.457 nan 8.190 nan 0.000 0.486 1125 I N 1.733 122.297 120.570 -0.010 0.000 2.091 1125 I HA -0.178 4.089 4.170 0.162 0.000 0.239 1125 I C 1.547 177.584 176.117 -0.134 0.000 1.061 1125 I CA 1.501 62.762 61.300 -0.066 0.000 1.317 1125 I CB -0.567 37.390 38.000 -0.071 0.000 1.031 1125 I HN 0.729 nan 8.210 nan 0.000 0.401 1126 H N 3.352 122.366 119.070 -0.093 0.000 3.392 1126 H HA 0.019 4.678 4.556 0.172 0.000 0.253 1126 H C 0.973 176.180 175.328 -0.202 0.000 1.682 1126 H CA -0.122 55.856 56.048 -0.117 0.000 1.535 1126 H CB 0.264 29.955 29.762 -0.118 0.000 1.823 1126 H HN 0.404 nan 8.280 nan 0.000 0.576 1127 Q N 1.486 121.207 119.800 -0.131 0.000 2.234 1127 Q HA -0.165 4.273 4.340 0.162 0.000 0.206 1127 Q C 1.963 177.801 176.000 -0.270 0.000 0.980 1127 Q CA 1.000 56.673 55.803 -0.217 0.000 0.869 1127 Q CB 0.111 28.748 28.738 -0.168 0.000 0.912 1127 Q HN 0.756 nan 8.270 nan 0.000 0.436 1128 E N 0.378 120.442 120.200 -0.228 0.000 2.418 1128 E HA -0.169 4.279 4.350 0.162 0.000 0.197 1128 E C 1.688 178.091 176.600 -0.329 0.000 1.026 1128 E CA 0.766 56.986 56.400 -0.300 0.000 0.862 1128 E CB -0.468 28.941 29.700 -0.486 0.000 0.799 1128 E HN 0.572 nan 8.360 nan 0.000 0.518 1129 M N 0.299 119.704 119.600 -0.325 0.000 2.595 1129 M HA 0.180 4.757 4.480 0.162 0.000 0.248 1129 M C 1.821 177.875 176.300 -0.409 0.000 1.119 1129 M CA 0.825 55.946 55.300 -0.299 0.000 1.079 1129 M CB -0.404 32.060 32.600 -0.226 0.000 1.472 1129 M HN 0.119 nan 8.290 nan 0.000 0.501 1130 I N -2.631 117.531 120.570 -0.680 0.000 3.941 1130 I HA 0.567 4.835 4.170 0.162 0.000 0.335 1130 I C 1.010 176.931 176.117 -0.327 0.000 1.402 1130 I CA -0.008 60.729 61.300 -0.938 0.000 1.112 1130 I CB -0.649 36.261 38.000 -1.816 0.000 1.043 1130 I HN 0.420 nan 8.210 nan 0.000 0.395 1131 G N 2.282 110.974 108.800 -0.180 0.000 2.651 1131 G HA2 -0.416 3.641 3.960 0.162 0.000 0.315 1131 G HA3 -0.416 3.641 3.960 0.162 0.000 0.315 1131 G C 0.964 175.782 174.900 -0.137 0.000 1.258 1131 G CA 0.532 45.602 45.100 -0.049 0.000 1.002 1131 G HN 0.596 nan 8.290 nan 0.000 0.551 1132 G N -0.661 108.064 108.800 -0.125 0.000 2.509 1132 G HA2 0.177 4.234 3.960 0.162 0.000 0.218 1132 G HA3 0.177 4.234 3.960 0.162 0.000 0.218 1132 G C 1.773 176.305 174.900 -0.614 0.000 1.124 1132 G CA 1.460 46.150 45.100 -0.683 0.000 0.776 1132 G HN 0.616 nan 8.290 nan 0.000 0.547 1133 L N 0.002 121.050 121.223 -0.291 0.000 2.275 1133 L HA 0.122 4.559 4.340 0.162 0.000 0.215 1133 L C 2.658 179.370 176.870 -0.263 0.000 1.119 1133 L CA 0.846 55.551 54.840 -0.225 0.000 0.790 1133 L CB -0.320 41.605 42.059 -0.224 0.000 0.919 1133 L HN 0.184 nan 8.230 nan 0.000 0.443 1134 R N 0.779 121.099 120.500 -0.300 0.000 2.249 1134 R HA -0.143 4.295 4.340 0.162 0.000 0.230 1134 R C 1.198 177.384 176.300 -0.189 0.000 1.121 1134 R CA 0.923 56.874 56.100 -0.250 0.000 0.997 1134 R CB -0.512 29.646 30.300 -0.237 0.000 0.867 1134 R HN 0.577 nan 8.270 nan 0.000 0.465 1139 K N 0.317 120.753 120.400 0.059 0.000 1.967 1139 K HA -0.151 4.266 4.320 0.162 0.000 0.212 1139 K C 1.255 177.923 176.600 0.114 0.000 1.044 1139 K CA 1.764 58.090 56.287 0.065 0.000 0.942 1139 K CB -0.024 32.501 32.500 0.040 0.000 0.726 1139 K HN 0.478 nan 8.250 nan 0.000 0.440 1140 D N 0.590 121.073 120.400 0.139 0.000 2.157 1140 D HA -0.235 4.502 4.640 0.162 0.000 0.191 1140 D C 1.958 178.436 176.300 0.295 0.000 1.004 1140 D CA 1.393 55.513 54.000 0.200 0.000 0.854 1140 D CB -0.153 40.804 40.800 0.262 0.000 0.936 1140 D HN 0.256 nan 8.370 nan 0.000 0.446 1141 M N 0.378 120.153 119.600 0.292 0.000 2.106 1141 M HA -0.140 4.438 4.480 0.162 0.000 0.259 1141 M C 2.285 178.716 176.300 0.218 0.000 1.068 1141 M CA 1.133 56.594 55.300 0.268 0.000 1.100 1141 M CB -1.145 31.536 32.600 0.136 0.000 1.351 1141 M HN 0.012 nan 8.290 nan 0.000 0.404 1142 A N 0.315 123.249 122.820 0.190 0.000 1.825 1142 A HA -0.145 4.272 4.320 0.162 0.000 0.214 1142 A C 2.202 179.924 177.584 0.230 0.000 1.206 1142 A CA 1.470 53.630 52.037 0.204 0.000 0.609 1142 A CB -1.176 17.959 19.000 0.225 0.000 0.851 1142 A HN 0.413 nan 8.150 nan 0.000 0.445 1143 L N 0.106 121.454 121.223 0.208 0.000 2.081 1143 L HA -0.165 4.273 4.340 0.162 0.000 0.212 1143 L C 2.369 179.402 176.870 0.271 0.000 1.080 1143 L CA 2.931 57.907 54.840 0.227 0.000 0.754 1143 L CB -1.098 41.061 42.059 0.166 0.000 0.893 1143 L HN 0.422 nan 8.230 nan 0.000 0.433 1144 T N -0.248 114.469 114.554 0.272 0.000 2.737 1144 T HA -0.105 4.342 4.350 0.162 0.000 0.265 1144 T C 1.914 176.764 174.700 0.250 0.000 1.038 1144 T CA 1.310 63.608 62.100 0.331 0.000 1.144 1144 T CB -0.553 68.495 68.868 0.299 0.000 0.866 1144 T HN 0.539 nan 8.240 nan 0.000 0.434 1145 A N 0.807 123.746 122.820 0.198 0.000 1.972 1145 A HA -0.034 4.383 4.320 0.162 0.000 0.219 1145 A C 2.009 179.616 177.584 0.039 0.000 1.169 1145 A CA 1.287 53.375 52.037 0.086 0.000 0.635 1145 A CB -0.938 18.080 19.000 0.030 0.000 0.810 1145 A HN 0.523 nan 8.150 nan 0.000 0.446 1146 F N 0.503 120.439 119.950 -0.024 0.000 2.113 1146 F HA -0.126 4.494 4.527 0.155 0.000 0.297 1146 F C 2.148 177.874 175.800 -0.123 0.000 1.103 1146 F CA 1.936 59.920 58.000 -0.027 0.000 1.248 1146 F CB -0.066 39.002 39.000 0.113 0.000 0.999 1146 F HN 0.025 nan 8.300 nan 0.000 0.475 1147 V N 0.375 120.322 119.914 0.055 0.000 2.515 1147 V HA -0.246 3.972 4.120 0.162 0.000 0.250 1147 V C 2.210 178.106 176.094 -0.329 0.000 1.058 1147 V CA 1.507 63.631 62.300 -0.293 0.000 1.064 1147 V CB -0.678 30.615 31.823 -0.883 0.000 0.675 1147 V HN 0.398 nan 8.190 nan 0.000 0.461 1148 L N 0.043 121.166 121.223 -0.167 0.000 1.988 1148 L HA -0.076 4.361 4.340 0.162 0.000 0.207 1148 L C 2.226 178.986 176.870 -0.183 0.000 1.071 1148 L CA 1.856 56.636 54.840 -0.100 0.000 0.744 1148 L CB -0.459 41.593 42.059 -0.011 0.000 0.893 1148 L HN 0.175 nan 8.230 nan 0.000 0.433 1149 I N -1.014 119.412 120.570 -0.238 0.000 2.194 1149 I HA -0.378 3.890 4.170 0.162 0.000 0.246 1149 I C 2.380 178.319 176.117 -0.297 0.000 1.093 1149 I CA 1.513 62.627 61.300 -0.311 0.000 1.355 1149 I CB -0.531 37.291 38.000 -0.297 0.000 1.046 1149 I HN 0.281 nan 8.210 nan 0.000 0.413 1150 S N 0.953 116.441 115.700 -0.354 0.000 2.338 1150 S HA -0.104 4.464 4.470 0.162 0.000 0.218 1150 S C 1.994 176.464 174.600 -0.216 0.000 1.032 1150 S CA 1.146 59.146 58.200 -0.333 0.000 0.999 1150 S CB -0.443 62.499 63.200 -0.430 0.000 0.905 1150 S HN 0.334 nan 8.310 nan 0.000 0.439 1151 L N 1.383 122.491 121.223 -0.192 0.000 2.129 1151 L HA -0.270 4.167 4.340 0.162 0.000 0.212 1151 L C 3.228 180.042 176.870 -0.094 0.000 1.087 1151 L CA 1.793 56.563 54.840 -0.116 0.000 0.757 1151 L CB -1.141 40.867 42.059 -0.084 0.000 0.896 1151 L HN 0.487 nan 8.230 nan 0.000 0.434 1152 Q N 0.306 120.032 119.800 -0.123 0.000 2.020 1152 Q HA -0.209 4.229 4.340 0.162 0.000 0.198 1152 Q C 1.915 177.859 176.000 -0.094 0.000 0.974 1152 Q CA 1.540 57.277 55.803 -0.110 0.000 0.829 1152 Q CB -0.762 27.880 28.738 -0.159 0.000 0.894 1152 Q HN 0.567 nan 8.270 nan 0.000 0.433 1153 E N -0.600 119.533 120.200 -0.111 0.000 2.461 1153 E HA 0.278 4.726 4.350 0.162 0.000 0.196 1153 E C 1.321 177.887 176.600 -0.057 0.000 1.129 1153 E CA 0.318 56.675 56.400 -0.072 0.000 0.902 1153 E CB 0.066 29.726 29.700 -0.068 0.000 0.963 1153 E HN 0.650 nan 8.360 nan 0.000 0.503 1154 A N 0.341 123.126 122.820 -0.059 0.000 1.997 1154 A HA 0.114 4.532 4.320 0.162 0.000 0.198 1154 A C 2.155 179.727 177.584 -0.019 0.000 1.449 1154 A CA 0.666 52.681 52.037 -0.037 0.000 0.908 1154 A CB -0.309 18.663 19.000 -0.047 0.000 0.984 1154 A HN 0.194 nan 8.150 nan 0.000 0.487 1155 K N -0.114 120.271 120.400 -0.025 0.000 2.032 1155 K HA -0.294 4.123 4.320 0.162 0.000 0.218 1155 K C 1.802 178.398 176.600 -0.007 0.000 1.054 1155 K CA 3.079 59.358 56.287 -0.013 0.000 0.941 1155 K CB -2.365 30.124 32.500 -0.019 0.000 0.720 1155 K HN 0.889 nan 8.250 nan 0.000 0.449 1156 D N -0.032 120.362 120.400 -0.009 0.000 2.357 1156 D HA 0.056 4.794 4.640 0.162 0.000 0.216 1156 D C 1.862 178.162 176.300 -0.000 0.000 0.973 1156 D CA 1.484 55.482 54.000 -0.003 0.000 0.912 1156 D CB -0.405 40.394 40.800 -0.002 0.000 0.900 1156 D HN 0.650 nan 8.370 nan 0.000 0.501 1157 I N -1.415 119.155 120.570 0.001 0.000 3.194 1157 I HA 0.077 4.345 4.170 0.162 0.000 0.271 1157 I C 1.085 177.209 176.117 0.011 0.000 1.150 1157 I CA 0.189 61.492 61.300 0.005 0.000 1.440 1157 I CB 0.776 38.780 38.000 0.007 0.000 1.276 1157 I HN 0.190 nan 8.210 nan 0.000 0.457 1158 c N 2.016 120.623 118.600 0.012 0.000 2.336 1158 c HA 0.354 5.022 4.570 0.162 0.000 0.332 1158 c C 2.046 176.145 174.090 0.015 0.000 1.375 1158 c CA 0.417 56.758 56.329 0.019 0.000 1.785 1158 c CB -1.525 41.000 42.510 0.025 0.000 2.407 1158 c HN 0.550 nan 8.230 nan 0.000 0.562 1159 E N 0.662 120.868 120.200 0.010 0.000 2.079 1159 E HA 0.016 4.464 4.350 0.162 0.000 0.191 1159 E C 2.010 178.617 176.600 0.011 0.000 0.961 1159 E CA 1.142 57.547 56.400 0.009 0.000 0.823 1159 E CB -0.533 29.170 29.700 0.004 0.000 0.789 1159 E HN 0.673 nan 8.360 nan 0.000 0.459 1160 E N -0.182 120.024 120.200 0.011 0.000 2.153 1160 E HA -0.073 4.374 4.350 0.162 0.000 0.194 1160 E C 2.233 178.842 176.600 0.015 0.000 0.988 1160 E CA 2.090 58.497 56.400 0.011 0.000 0.811 1160 E CB -1.092 28.614 29.700 0.010 0.000 0.746 1160 E HN 0.771 nan 8.360 nan 0.000 0.466 1161 Q N -0.693 119.118 119.800 0.019 0.000 2.392 1161 Q HA 0.517 4.955 4.340 0.162 0.000 0.203 1161 Q C 0.869 176.886 176.000 0.028 0.000 0.917 1161 Q CA 0.820 56.638 55.803 0.024 0.000 0.939 1161 Q CB 0.256 29.011 28.738 0.028 0.000 1.063 1161 Q HN 0.511 nan 8.270 nan 0.000 0.516 1162 V N 0.515 120.445 119.914 0.027 0.000 2.482 1162 V HA 0.525 4.742 4.120 0.162 0.000 0.295 1162 V C 0.560 176.668 176.094 0.023 0.000 1.026 1162 V CA -0.157 62.161 62.300 0.030 0.000 0.856 1162 V CB 0.816 32.662 31.823 0.038 0.000 1.001 1162 V HN 0.491 nan 8.190 nan 0.000 0.424 1163 N N 1.624 120.337 118.700 0.022 0.000 2.268 1163 N HA 0.273 5.110 4.740 0.162 0.000 0.204 1163 N C 1.320 176.839 175.510 0.015 0.000 1.124 1163 N CA 0.853 53.913 53.050 0.016 0.000 0.838 1163 N CB 0.525 39.020 38.487 0.013 0.000 0.994 1163 N HN 0.917 nan 8.380 nan 0.000 0.489 1164 S N -0.253 115.460 115.700 0.021 0.000 2.497 1164 S HA 0.316 4.883 4.470 0.162 0.000 0.218 1164 S C 1.804 176.419 174.600 0.025 0.000 1.023 1164 S CA 0.450 58.662 58.200 0.019 0.000 0.913 1164 S CB -0.085 63.130 63.200 0.024 0.000 0.800 1164 S HN 0.302 nan 8.310 nan 0.000 0.505 1165 L N 2.277 123.518 121.223 0.030 0.000 2.131 1165 L HA 0.011 4.449 4.340 0.162 0.000 0.210 1165 L C -0.677 176.206 176.870 0.022 0.000 1.092 1165 L CA 1.826 56.685 54.840 0.032 0.000 0.759 1165 L CB -0.730 41.344 42.059 0.025 0.000 0.903 1165 L HN 0.168 nan 8.230 nan 0.000 0.435 1166 P HA -0.164 nan 4.420 nan 0.000 0.210 1166 P C 1.665 178.969 177.300 0.006 0.000 1.185 1166 P CA 2.222 65.326 63.100 0.007 0.000 0.924 1166 P CB -0.497 31.206 31.700 0.005 0.000 0.786 1167 G N -0.470 108.332 108.800 0.003 0.000 2.433 1167 G HA2 -0.275 3.782 3.960 0.162 0.000 0.216 1167 G HA3 -0.275 3.782 3.960 0.162 0.000 0.216 1167 G C 1.989 176.889 174.900 0.000 0.000 1.186 1167 G CA 1.366 46.465 45.100 -0.002 0.000 0.779 1167 G HN 0.407 nan 8.290 nan 0.000 0.543 1168 S N 0.516 116.220 115.700 0.007 0.000 2.392 1168 S HA -0.204 4.363 4.470 0.162 0.000 0.232 1168 S C 2.605 177.237 174.600 0.053 0.000 1.041 1168 S CA 2.274 60.488 58.200 0.022 0.000 1.026 1168 S CB -0.554 62.686 63.200 0.068 0.000 0.845 1168 S HN 0.803 nan 8.310 nan 0.000 0.465 1169 I N 0.253 120.849 120.570 0.042 0.000 2.614 1169 I HA 0.167 4.434 4.170 0.162 0.000 0.258 1169 I C 2.623 178.755 176.117 0.025 0.000 1.189 1169 I CA 2.324 63.646 61.300 0.036 0.000 1.462 1169 I CB -2.294 35.712 38.000 0.011 0.000 1.092 1169 I HN 0.733 nan 8.210 nan 0.000 0.442 1170 T N -0.647 113.918 114.554 0.017 0.000 3.046 1170 T HA 0.250 4.697 4.350 0.162 0.000 0.242 1170 T C 2.398 177.110 174.700 0.021 0.000 1.018 1170 T CA 1.684 63.792 62.100 0.013 0.000 1.131 1170 T CB -0.443 68.428 68.868 0.004 0.000 0.904 1170 T HN 0.667 nan 8.240 nan 0.000 0.459 1171 K N 1.300 121.704 120.400 0.006 0.000 2.147 1171 K HA 0.485 4.902 4.320 0.162 0.000 0.205 1171 K C 2.495 179.098 176.600 0.004 0.000 1.049 1171 K CA 1.735 58.017 56.287 -0.009 0.000 0.936 1171 K CB -1.032 31.436 32.500 -0.054 0.000 0.722 1171 K HN 0.718 nan 8.250 nan 0.000 0.446 1172 A N 0.066 122.898 122.820 0.021 0.000 2.195 1172 A HA 0.426 4.843 4.320 0.162 0.000 0.210 1172 A C 2.535 180.205 177.584 0.144 0.000 1.165 1172 A CA 1.139 53.218 52.037 0.070 0.000 0.806 1172 A CB -0.210 18.886 19.000 0.158 0.000 0.847 1172 A HN 0.551 nan 8.150 nan 0.000 0.482 1173 G N 0.009 108.864 108.800 0.091 0.000 2.447 1173 G HA2 -0.062 3.995 3.960 0.162 0.000 0.211 1173 G HA3 -0.062 3.995 3.960 0.162 0.000 0.211 1173 G C 0.948 175.885 174.900 0.062 0.000 1.184 1173 G CA 0.901 46.038 45.100 0.061 0.000 0.813 1173 G HN 0.359 nan 8.290 nan 0.000 0.540 1174 D N 0.385 120.821 120.400 0.059 0.000 2.221 1174 D HA -0.124 4.614 4.640 0.162 0.000 0.204 1174 D C 1.863 178.209 176.300 0.076 0.000 0.982 1174 D CA 0.434 54.461 54.000 0.045 0.000 0.857 1174 D CB -0.338 40.485 40.800 0.038 0.000 0.934 1174 D HN 0.294 nan 8.370 nan 0.000 0.475 1175 F N 1.115 121.060 119.950 -0.008 0.000 2.216 1175 F HA -0.109 4.516 4.527 0.163 0.000 0.300 1175 F C 1.850 177.664 175.800 0.024 0.000 1.085 1175 F CA 1.058 59.060 58.000 0.003 0.000 1.326 1175 F CB -0.066 38.932 39.000 -0.004 0.000 1.027 1175 F HN -0.090 nan 8.300 nan 0.000 0.497 1176 L N 0.017 121.237 121.223 -0.004 0.000 2.270 1176 L HA 0.050 4.487 4.340 0.162 0.000 0.210 1176 L C 2.342 179.172 176.870 -0.066 0.000 1.104 1176 L CA 1.077 55.880 54.840 -0.063 0.000 0.804 1176 L CB -1.243 40.845 42.059 0.048 0.000 0.937 1176 L HN 0.221 nan 8.230 nan 0.000 0.450 1177 E N 0.497 120.652 120.200 -0.075 0.000 2.403 1177 E HA 0.429 4.876 4.350 0.162 0.000 0.188 1177 E C 1.308 177.883 176.600 -0.041 0.000 1.056 1177 E CA 0.663 57.019 56.400 -0.073 0.000 0.892 1177 E CB 0.012 29.658 29.700 -0.090 0.000 1.049 1177 E HN 0.494 nan 8.360 nan 0.000 0.465 1178 A N -0.101 122.667 122.820 -0.086 0.000 2.551 1178 A HA 0.287 4.705 4.320 0.162 0.000 0.252 1178 A C 0.991 178.494 177.584 -0.136 0.000 1.199 1178 A CA 0.173 52.156 52.037 -0.090 0.000 0.972 1178 A CB 0.459 19.410 19.000 -0.082 0.000 1.153 1178 A HN 0.253 nan 8.150 nan 0.000 0.559 1179 N N -1.934 116.667 118.700 -0.166 0.000 1.997 1179 N HA 0.027 4.865 4.740 0.162 0.000 0.225 1179 N C 0.577 176.038 175.510 -0.081 0.000 1.383 1179 N CA -0.042 52.902 53.050 -0.176 0.000 0.770 1179 N CB 0.174 38.441 38.487 -0.368 0.000 1.178 1179 N HN 0.331 nan 8.380 nan 0.000 0.515 1180 Y N 2.609 122.820 120.300 -0.149 0.000 2.097 1180 Y HA -0.174 4.473 4.550 0.162 0.000 0.282 1180 Y C 2.650 178.511 175.900 -0.066 0.000 1.152 1180 Y CA 2.478 60.517 58.100 -0.101 0.000 1.136 1180 Y CB -0.270 38.141 38.460 -0.081 0.000 0.975 1180 Y HN 0.095 nan 8.280 nan 0.000 0.498 1181 M N 0.021 119.603 119.600 -0.031 0.000 2.740 1181 M HA 0.162 4.740 4.480 0.162 0.000 0.230 1181 M C 1.204 177.449 176.300 -0.092 0.000 1.100 1181 M CA 1.766 57.013 55.300 -0.089 0.000 1.047 1181 M CB -2.624 29.978 32.600 0.004 0.000 1.652 1181 M HN 0.554 nan 8.290 nan 0.000 0.528 1182 N N -0.436 118.204 118.700 -0.101 0.000 2.171 1182 N HA 0.637 5.474 4.740 0.162 0.000 0.212 1182 N C 0.456 175.916 175.510 -0.084 0.000 1.184 1182 N CA 0.674 53.678 53.050 -0.077 0.000 0.888 1182 N CB -0.519 37.930 38.487 -0.063 0.000 1.038 1182 N HN 1.105 nan 8.380 nan 0.000 0.517 1183 L N -0.779 120.370 121.223 -0.125 0.000 2.399 1183 L HA 0.745 5.183 4.340 0.162 0.000 0.265 1183 L C 1.016 177.835 176.870 -0.085 0.000 1.089 1183 L CA -0.509 54.270 54.840 -0.102 0.000 0.802 1183 L CB 0.971 42.949 42.059 -0.134 0.000 1.180 1183 L HN 0.319 nan 8.230 nan 0.000 0.454 1184 Q N 0.191 119.965 119.800 -0.043 0.000 2.342 1184 Q HA 0.231 4.669 4.340 0.162 0.000 0.261 1184 Q C 1.116 177.120 176.000 0.006 0.000 0.841 1184 Q CA 0.850 56.641 55.803 -0.021 0.000 0.969 1184 Q CB -0.125 28.608 28.738 -0.010 0.000 1.136 1184 Q HN 0.935 nan 8.270 nan 0.000 0.528 1185 R N 1.429 121.941 120.500 0.019 0.000 2.442 1185 R HA 0.559 4.996 4.340 0.162 0.000 0.291 1185 R C 1.411 177.761 176.300 0.084 0.000 1.069 1185 R CA 0.780 56.916 56.100 0.061 0.000 1.022 1185 R CB -0.925 29.422 30.300 0.078 0.000 0.976 1185 R HN 0.429 nan 8.270 nan 0.000 0.443 1186 S N 0.760 116.538 115.700 0.131 0.000 2.382 1186 S HA -0.178 4.389 4.470 0.162 0.000 0.228 1186 S C 1.945 176.632 174.600 0.144 0.000 1.027 1186 S CA 1.673 59.981 58.200 0.181 0.000 0.991 1186 S CB -0.625 62.733 63.200 0.264 0.000 0.823 1186 S HN 0.902 nan 8.310 nan 0.000 0.469 1187 Y N 2.504 122.835 120.300 0.051 0.000 2.053 1187 Y HA -0.240 4.406 4.550 0.160 0.000 0.277 1187 Y C 2.756 178.636 175.900 -0.032 0.000 1.159 1187 Y CA 2.509 60.628 58.100 0.032 0.000 1.125 1187 Y CB -0.818 37.673 38.460 0.052 0.000 0.969 1187 Y HN 0.299 nan 8.280 nan 0.000 0.492 1188 T N 0.018 114.691 114.554 0.199 0.000 2.759 1188 T HA -0.222 4.226 4.350 0.162 0.000 0.269 1188 T C 1.986 176.638 174.700 -0.079 0.000 1.042 1188 T CA 1.736 63.879 62.100 0.070 0.000 1.140 1188 T CB -0.810 68.111 68.868 0.090 0.000 0.864 1188 T HN 0.258 nan 8.240 nan 0.000 0.455 1189 V N 1.878 121.718 119.914 -0.123 0.000 2.255 1189 V HA -0.221 3.996 4.120 0.162 0.000 0.247 1189 V C 2.921 178.829 176.094 -0.311 0.000 1.051 1189 V CA 1.879 64.054 62.300 -0.209 0.000 1.018 1189 V CB -1.394 30.303 31.823 -0.211 0.000 0.641 1189 V HN 0.552 nan 8.190 nan 0.000 0.445 1190 A N -0.318 122.161 122.820 -0.568 0.000 1.877 1190 A HA -0.204 4.214 4.320 0.162 0.000 0.216 1190 A C 2.274 179.603 177.584 -0.425 0.000 1.186 1190 A CA 2.166 53.755 52.037 -0.746 0.000 0.620 1190 A CB -0.600 17.892 19.000 -0.847 0.000 0.822 1190 A HN 0.524 nan 8.150 nan 0.000 0.443 1191 I N -0.869 119.399 120.570 -0.503 0.000 2.394 1191 I HA -0.155 4.113 4.170 0.162 0.000 0.251 1191 I C 2.561 178.493 176.117 -0.308 0.000 1.136 1191 I CA 1.198 62.105 61.300 -0.655 0.000 1.425 1191 I CB -0.094 37.346 38.000 -0.933 0.000 1.079 1191 I HN 0.322 nan 8.210 nan 0.000 0.425 1192 A N 0.443 123.170 122.820 -0.155 0.000 1.897 1192 A HA -0.050 4.367 4.320 0.162 0.000 0.215 1192 A C 2.353 179.913 177.584 -0.039 0.000 1.181 1192 A CA 1.410 53.440 52.037 -0.011 0.000 0.620 1192 A CB -1.507 17.594 19.000 0.168 0.000 0.821 1192 A HN 0.485 nan 8.150 nan 0.000 0.443 1193 G N -1.634 107.153 108.800 -0.021 0.000 2.442 1193 G HA2 -0.289 3.768 3.960 0.162 0.000 0.219 1193 G HA3 -0.289 3.768 3.960 0.162 0.000 0.219 1193 G C 1.542 176.423 174.900 -0.032 0.000 1.141 1193 G CA 1.305 46.341 45.100 -0.107 0.000 0.763 1193 G HN 0.503 nan 8.290 nan 0.000 0.554 1194 Y N 2.050 122.258 120.300 -0.154 0.000 2.200 1194 Y HA 0.296 4.943 4.550 0.161 0.000 0.290 1194 Y C 2.073 177.920 175.900 -0.088 0.000 1.137 1194 Y CA -0.028 58.019 58.100 -0.089 0.000 1.163 1194 Y CB -0.818 37.625 38.460 -0.029 0.000 0.988 1194 Y HN 0.292 nan 8.280 nan 0.000 0.518 1205 P HA 0.147 nan 4.420 nan 0.000 0.223 1205 P C 1.646 178.992 177.300 0.076 0.000 1.151 1205 P CA 0.748 63.874 63.100 0.044 0.000 0.787 1205 P CB 0.224 31.945 31.700 0.035 0.000 0.788 1206 L N -0.863 120.410 121.223 0.084 0.000 2.249 1206 L HA -0.022 4.415 4.340 0.162 0.000 0.207 1206 L C 3.258 180.249 176.870 0.201 0.000 1.090 1206 L CA 0.769 55.726 54.840 0.195 0.000 0.802 1206 L CB -1.427 40.675 42.059 0.072 0.000 0.947 1206 L HN -0.161 nan 8.230 nan 0.000 0.453 1207 L N 0.399 121.669 121.223 0.078 0.000 2.081 1207 L HA -0.285 4.152 4.340 0.162 0.000 0.212 1207 L C 2.631 179.551 176.870 0.083 0.000 1.080 1207 L CA 2.937 57.810 54.840 0.055 0.000 0.754 1207 L CB -2.643 39.417 42.059 0.002 0.000 0.893 1207 L HN 0.568 nan 8.230 nan 0.000 0.433 1208 N N -0.352 118.397 118.700 0.083 0.000 2.166 1208 N HA -0.262 4.576 4.740 0.162 0.000 0.186 1208 N C 2.249 177.821 175.510 0.103 0.000 1.019 1208 N CA 1.794 54.892 53.050 0.080 0.000 0.856 1208 N CB -0.518 38.009 38.487 0.066 0.000 0.993 1208 N HN 0.850 nan 8.380 nan 0.000 0.426 1209 K N -0.836 119.641 120.400 0.130 0.000 2.155 1209 K HA 0.013 4.430 4.320 0.162 0.000 0.203 1209 K C 2.217 178.932 176.600 0.191 0.000 1.052 1209 K CA 1.389 57.745 56.287 0.115 0.000 0.948 1209 K CB -0.651 31.877 32.500 0.047 0.000 0.728 1209 K HN 0.420 nan 8.250 nan 0.000 0.448 1210 F N 1.745 121.863 119.950 0.281 0.000 2.000 1210 F HA -0.090 4.534 4.527 0.162 0.000 0.295 1210 F C 2.269 178.417 175.800 0.580 0.000 1.159 1210 F CA 1.727 59.956 58.000 0.381 0.000 1.171 1210 F CB -1.210 37.953 39.000 0.272 0.000 0.971 1210 F HN 0.003 nan 8.300 nan 0.000 0.479 1211 L N 0.474 121.870 121.223 0.288 0.000 2.137 1211 L HA -0.266 4.172 4.340 0.162 0.000 0.213 1211 L C 3.032 179.923 176.870 0.035 0.000 1.085 1211 L CA 1.998 56.904 54.840 0.110 0.000 0.760 1211 L CB -1.306 40.741 42.059 -0.021 0.000 0.893 1211 L HN 0.737 nan 8.230 nan 0.000 0.434 1212 T N -2.558 112.048 114.554 0.087 0.000 2.942 1212 T HA -0.138 4.309 4.350 0.162 0.000 0.265 1212 T C 1.805 176.521 174.700 0.026 0.000 1.062 1212 T CA 1.747 63.873 62.100 0.044 0.000 1.139 1212 T CB -0.441 68.461 68.868 0.057 0.000 0.883 1212 T HN 0.161 nan 8.240 nan 0.000 0.468 1213 T N 1.941 116.573 114.554 0.131 0.000 3.025 1213 T HA 0.364 4.812 4.350 0.162 0.000 0.270 1213 T C 1.150 175.841 174.700 -0.014 0.000 1.126 1213 T CA 0.528 62.739 62.100 0.184 0.000 1.105 1213 T CB -0.471 68.670 68.868 0.456 0.000 0.884 1213 T HN 0.666 nan 8.240 nan 0.000 0.522 1214 A N 1.516 124.100 122.820 -0.393 0.000 2.409 1214 A HA 0.552 4.970 4.320 0.162 0.000 0.267 1214 A C 0.844 178.247 177.584 -0.301 0.000 1.127 1214 A CA -0.555 51.079 52.037 -0.672 0.000 0.795 1214 A CB -0.147 18.310 19.000 -0.905 0.000 1.061 1214 A HN 0.374 nan 8.150 nan 0.000 0.502 1215 K N 2.315 122.576 120.400 -0.232 0.000 2.199 1215 K HA 0.472 4.890 4.320 0.162 0.000 0.226 1215 K C 0.553 177.080 176.600 -0.122 0.000 1.237 1215 K CA 1.465 57.679 56.287 -0.122 0.000 1.170 1215 K CB -2.058 30.398 32.500 -0.072 0.000 1.418 1215 K HN 2.393 nan 8.250 nan 0.000 0.255 1219 R N -0.390 119.914 120.500 -0.326 0.000 2.764 1219 R HA 0.595 5.032 4.340 0.162 0.000 0.250 1219 R C -2.143 173.950 176.300 -0.346 0.000 1.122 1219 R CA -0.581 55.383 56.100 -0.227 0.000 1.022 1219 R CB -0.729 29.516 30.300 -0.093 0.000 1.266 1219 R HN 0.635 nan 8.270 nan 0.000 0.454 1220 W N 1.953 123.273 121.300 0.034 0.000 2.243 1220 W HA 0.575 5.333 4.660 0.163 0.000 0.331 1220 W C 0.837 177.387 176.519 0.051 0.000 0.895 1220 W CA 0.359 57.728 57.345 0.040 0.000 1.580 1220 W CB 1.156 30.642 29.460 0.044 0.000 1.568 1220 W HN 1.121 nan 8.180 nan 0.000 0.372 1221 E N 0.698 120.996 120.200 0.164 0.000 2.359 1221 E HA 0.746 5.193 4.350 0.162 0.000 0.255 1221 E C -0.262 176.418 176.600 0.133 0.000 1.191 1221 E CA 0.252 56.729 56.400 0.128 0.000 0.952 1221 E CB 0.419 30.155 29.700 0.060 0.000 1.152 1221 E HN 0.502 nan 8.360 nan 0.000 0.496 1222 D N -1.941 118.516 120.400 0.095 0.000 2.602 1222 D HA 0.601 5.339 4.640 0.162 0.000 0.215 1222 D C -1.952 174.377 176.300 0.048 0.000 1.148 1222 D CA -0.070 53.977 54.000 0.078 0.000 0.764 1222 D CB 0.092 40.954 40.800 0.103 0.000 2.364 1222 D HN 0.860 nan 8.370 nan 0.000 0.484 1223 P HA 0.645 nan 4.420 nan 0.000 0.266 1223 P C 0.940 178.244 177.300 0.007 0.000 1.186 1223 P CA 1.906 65.014 63.100 0.014 0.000 0.767 1223 P CB 0.498 32.202 31.700 0.008 0.000 0.820 1224 G N -1.613 107.187 108.800 -0.001 0.000 2.362 1224 G HA2 0.487 4.544 3.960 0.162 0.000 0.517 1224 G HA3 0.487 4.544 3.960 0.162 0.000 0.517 1224 G C 0.191 175.084 174.900 -0.012 0.000 1.256 1224 G CA 0.316 45.410 45.100 -0.010 0.000 1.027 1224 G HN 1.078 nan 8.290 nan 0.000 0.491 1225 K N -0.836 119.552 120.400 -0.020 0.000 2.550 1225 K HA 0.574 4.991 4.320 0.162 0.000 0.280 1225 K C 1.769 178.354 176.600 -0.025 0.000 0.987 1225 K CA 2.146 58.417 56.287 -0.026 0.000 1.048 1225 K CB -0.564 31.918 32.500 -0.030 0.000 0.879 1225 K HN 2.278 nan 8.250 nan 0.000 0.491 1226 Q N 1.311 121.084 119.800 -0.045 0.000 2.230 1226 Q HA 0.049 4.486 4.340 0.162 0.000 0.202 1226 Q C 2.120 178.084 176.000 -0.059 0.000 0.963 1226 Q CA 1.612 57.386 55.803 -0.048 0.000 0.866 1226 Q CB -0.460 28.233 28.738 -0.076 0.000 0.931 1226 Q HN 0.856 nan 8.270 nan 0.000 0.452 1227 L N -0.148 121.021 121.223 -0.089 0.000 2.191 1227 L HA -0.052 4.386 4.340 0.162 0.000 0.212 1227 L C 2.683 179.569 176.870 0.027 0.000 1.103 1227 L CA 2.615 57.408 54.840 -0.080 0.000 0.769 1227 L CB -0.906 41.105 42.059 -0.081 0.000 0.908 1227 L HN 0.614 nan 8.230 nan 0.000 0.438 1228 Y N -1.470 118.855 120.300 0.043 0.000 2.337 1228 Y HA -0.125 4.522 4.550 0.162 0.000 0.293 1228 Y C 2.319 178.347 175.900 0.213 0.000 1.123 1228 Y CA 1.590 59.760 58.100 0.117 0.000 1.201 1228 Y CB -0.973 37.502 38.460 0.026 0.000 1.011 1228 Y HN 0.426 nan 8.280 nan 0.000 0.545 1229 N N 0.317 119.102 118.700 0.142 0.000 2.216 1229 N HA -0.136 4.702 4.740 0.162 0.000 0.183 1229 N C 2.026 177.627 175.510 0.152 0.000 1.017 1229 N CA 1.509 54.659 53.050 0.166 0.000 0.861 1229 N CB -0.414 38.138 38.487 0.108 0.000 0.986 1229 N HN 0.452 nan 8.380 nan 0.000 0.428 1230 V N 2.578 122.549 119.914 0.095 0.000 2.252 1230 V HA -0.275 3.942 4.120 0.162 0.000 0.249 1230 V C 2.533 178.677 176.094 0.083 0.000 1.056 1230 V CA 2.341 64.682 62.300 0.069 0.000 1.022 1230 V CB -0.766 31.080 31.823 0.039 0.000 0.641 1230 V HN 0.517 nan 8.190 nan 0.000 0.445 1231 E N 1.056 121.330 120.200 0.123 0.000 2.208 1231 E HA -0.085 4.362 4.350 0.162 0.000 0.193 1231 E C 2.068 178.741 176.600 0.121 0.000 0.988 1231 E CA 1.166 57.623 56.400 0.096 0.000 0.828 1231 E CB -0.404 29.407 29.700 0.185 0.000 0.763 1231 E HN 0.493 nan 8.360 nan 0.000 0.478 1232 A N 1.285 124.232 122.820 0.212 0.000 1.902 1232 A HA -0.145 4.272 4.320 0.162 0.000 0.217 1232 A C 2.388 180.045 177.584 0.121 0.000 1.181 1232 A CA 1.967 54.087 52.037 0.138 0.000 0.623 1232 A CB -0.987 18.172 19.000 0.265 0.000 0.818 1232 A HN 0.327 nan 8.150 nan 0.000 0.443 1233 T N -0.085 114.610 114.554 0.234 0.000 2.857 1233 T HA -0.057 4.390 4.350 0.162 0.000 0.266 1233 T C 2.245 177.037 174.700 0.153 0.000 1.048 1233 T CA 1.298 63.620 62.100 0.370 0.000 1.139 1233 T CB -0.256 68.788 68.868 0.293 0.000 0.874 1233 T HN 0.502 nan 8.240 nan 0.000 0.455 1234 S N 1.107 116.829 115.700 0.035 0.000 2.377 1234 S HA -0.179 4.389 4.470 0.162 0.000 0.224 1234 S C 1.764 176.277 174.600 -0.145 0.000 1.042 1234 S CA 1.483 59.632 58.200 -0.085 0.000 1.086 1234 S CB -0.745 62.353 63.200 -0.171 0.000 0.995 1234 S HN 0.475 nan 8.310 nan 0.000 0.428 1235 Y N 1.836 122.049 120.300 -0.144 0.000 2.151 1235 Y HA -0.219 4.427 4.550 0.161 0.000 0.284 1235 Y C 2.706 178.371 175.900 -0.391 0.000 1.166 1235 Y CA 0.658 58.602 58.100 -0.261 0.000 1.163 1235 Y CB -1.035 37.318 38.460 -0.177 0.000 0.974 1235 Y HN 0.292 nan 8.280 nan 0.000 0.511 1236 A N -0.505 122.241 122.820 -0.124 0.000 1.877 1236 A HA -0.167 4.250 4.320 0.162 0.000 0.216 1236 A C 2.230 179.823 177.584 0.015 0.000 1.186 1236 A CA 1.571 53.530 52.037 -0.130 0.000 0.620 1236 A CB -1.132 17.829 19.000 -0.065 0.000 0.822 1236 A HN 0.394 nan 8.150 nan 0.000 0.443 1237 L N 0.051 121.294 121.223 0.034 0.000 1.970 1237 L HA -0.196 4.242 4.340 0.162 0.000 0.212 1237 L C 2.839 179.643 176.870 -0.111 0.000 1.071 1237 L CA 2.564 57.412 54.840 0.013 0.000 0.751 1237 L CB -0.826 41.235 42.059 0.004 0.000 0.889 1237 L HN 0.404 nan 8.230 nan 0.000 0.432 1238 L N -1.541 119.499 121.223 -0.305 0.000 2.261 1238 L HA -0.040 4.398 4.340 0.162 0.000 0.216 1238 L C 2.616 179.151 176.870 -0.558 0.000 1.114 1238 L CA 2.353 56.874 54.840 -0.531 0.000 0.777 1238 L CB -2.454 39.008 42.059 -0.996 0.000 0.910 1238 L HN 0.567 nan 8.230 nan 0.000 0.440 1239 A N -1.008 121.564 122.820 -0.412 0.000 1.898 1239 A HA 0.083 4.500 4.320 0.162 0.000 0.214 1239 A C 2.339 179.937 177.584 0.024 0.000 1.183 1239 A CA 1.081 53.088 52.037 -0.050 0.000 0.622 1239 A CB -0.394 18.592 19.000 -0.024 0.000 0.824 1239 A HN 0.599 nan 8.150 nan 0.000 0.444 1240 L N -0.110 121.124 121.223 0.018 0.000 2.021 1240 L HA -0.186 4.252 4.340 0.162 0.000 0.215 1240 L C 1.088 177.995 176.870 0.062 0.000 1.074 1240 L CA 0.833 55.704 54.840 0.052 0.000 0.760 1240 L CB -0.871 41.246 42.059 0.096 0.000 0.889 1240 L HN 0.342 nan 8.230 nan 0.000 0.433 1245 D N 0.107 120.601 120.400 0.156 0.000 2.826 1245 D HA 0.423 5.161 4.640 0.162 0.000 0.229 1245 D C 1.066 177.540 176.300 0.290 0.000 1.091 1245 D CA 0.521 54.696 54.000 0.292 0.000 1.061 1245 D CB -1.520 39.516 40.800 0.394 0.000 1.155 1245 D HN 1.483 nan 8.370 nan 0.000 0.450 1246 F N -1.002 119.042 119.950 0.156 0.000 2.788 1246 F HA 0.341 4.966 4.527 0.162 0.000 0.300 1246 F C 1.980 177.818 175.800 0.064 0.000 1.229 1246 F CA 1.243 59.307 58.000 0.105 0.000 1.446 1246 F CB -1.323 37.715 39.000 0.062 0.000 1.118 1246 F HN 0.630 nan 8.300 nan 0.000 0.579 1247 D N -1.389 119.041 120.400 0.049 0.000 2.301 1247 D HA 0.163 4.901 4.640 0.162 0.000 0.206 1247 D C 1.513 177.658 176.300 -0.259 0.000 0.979 1247 D CA 1.029 54.929 54.000 -0.167 0.000 0.874 1247 D CB -0.665 39.930 40.800 -0.342 0.000 0.968 1247 D HN 0.487 nan 8.370 nan 0.000 0.510 1248 F N 0.077 120.039 119.950 0.020 0.000 2.656 1248 F HA 0.150 4.774 4.527 0.163 0.000 0.291 1248 F C 2.446 178.256 175.800 0.016 0.000 1.122 1248 F CA -0.068 57.942 58.000 0.016 0.000 1.427 1248 F CB 0.228 39.250 39.000 0.036 0.000 1.125 1248 F HN 0.038 nan 8.300 nan 0.000 0.583 1249 V N 1.394 121.427 119.914 0.199 0.000 2.214 1249 V HA -0.226 3.991 4.120 0.162 0.000 0.245 1249 V C -0.074 176.063 176.094 0.071 0.000 1.047 1249 V CA 2.010 64.384 62.300 0.124 0.000 0.998 1249 V CB -1.931 29.951 31.823 0.099 0.000 0.633 1249 V HN 0.127 nan 8.190 nan 0.000 0.446 1250 P HA -0.222 nan 4.420 nan 0.000 0.225 1250 P C -1.352 175.958 177.300 0.017 0.000 1.154 1250 P CA 2.656 65.769 63.100 0.021 0.000 0.933 1250 P CB -1.365 30.337 31.700 0.003 0.000 0.790 1251 P HA -0.137 nan 4.420 nan 0.000 0.215 1251 P C 1.606 178.909 177.300 0.005 0.000 1.157 1251 P CA 1.213 64.313 63.100 0.000 0.000 0.868 1251 P CB -0.556 31.140 31.700 -0.007 0.000 0.788 1252 V N -0.194 119.731 119.914 0.019 0.000 2.233 1252 V HA -0.226 3.991 4.120 0.162 0.000 0.247 1252 V C 2.490 178.600 176.094 0.027 0.000 1.050 1252 V CA 2.013 64.327 62.300 0.023 0.000 1.010 1252 V CB -1.478 30.380 31.823 0.058 0.000 0.637 1252 V HN -0.065 nan 8.190 nan 0.000 0.444 1253 V N 0.335 120.270 119.914 0.034 0.000 2.439 1253 V HA -0.341 3.877 4.120 0.162 0.000 0.253 1253 V C 3.026 179.134 176.094 0.023 0.000 1.074 1253 V CA 2.777 65.095 62.300 0.031 0.000 1.076 1253 V CB -1.491 30.354 31.823 0.036 0.000 0.664 1253 V HN 0.700 nan 8.190 nan 0.000 0.461 1254 R N -1.066 119.445 120.500 0.018 0.000 2.062 1254 R HA -0.199 4.238 4.340 0.162 0.000 0.231 1254 R C 2.256 178.562 176.300 0.011 0.000 1.136 1254 R CA 2.622 58.730 56.100 0.013 0.000 0.948 1254 R CB -1.930 28.375 30.300 0.007 0.000 0.845 1254 R HN 0.768 nan 8.270 nan 0.000 0.430 1255 W N 0.689 121.993 121.300 0.006 0.000 2.321 1255 W HA 0.108 4.865 4.660 0.162 0.000 0.306 1255 W C 2.968 179.492 176.519 0.008 0.000 1.217 1255 W CA 3.138 60.485 57.345 0.004 0.000 1.257 1255 W CB -1.174 28.284 29.460 -0.004 0.000 1.145 1255 W HN 0.694 nan 8.180 nan 0.000 0.509 1256 L N 0.863 122.092 121.223 0.009 0.000 2.012 1256 L HA -0.186 4.251 4.340 0.162 0.000 0.210 1256 L C 1.923 178.789 176.870 -0.008 0.000 1.073 1256 L CA 3.040 57.880 54.840 -0.001 0.000 0.748 1256 L CB -1.808 40.246 42.059 -0.009 0.000 0.891 1256 L HN 0.515 nan 8.230 nan 0.000 0.431 1257 N N -0.133 118.569 118.700 0.004 0.000 2.171 1257 N HA -0.101 4.736 4.740 0.162 0.000 0.184 1257 N C 2.017 177.540 175.510 0.021 0.000 1.021 1257 N CA 1.678 54.736 53.050 0.013 0.000 0.854 1257 N CB -0.353 38.151 38.487 0.029 0.000 0.994 1257 N HN 0.764 nan 8.380 nan 0.000 0.426 1258 E N 1.038 121.249 120.200 0.018 0.000 2.331 1258 E HA -0.183 4.264 4.350 0.162 0.000 0.199 1258 E C 2.003 178.616 176.600 0.022 0.000 1.008 1258 E CA 1.694 58.105 56.400 0.018 0.000 0.843 1258 E CB -1.448 28.259 29.700 0.012 0.000 0.761 1258 E HN 0.679 nan 8.360 nan 0.000 0.507 1259 Q N -1.432 118.382 119.800 0.024 0.000 2.369 1259 Q HA 0.265 4.703 4.340 0.162 0.000 0.206 1259 Q C 1.942 177.979 176.000 0.062 0.000 0.963 1259 Q CA 2.362 58.183 55.803 0.030 0.000 0.894 1259 Q CB -1.056 27.698 28.738 0.027 0.000 0.965 1259 Q HN 1.804 nan 8.270 nan 0.000 0.475 1260 R N -1.219 119.320 120.500 0.066 0.000 3.127 1260 R HA -0.118 4.319 4.340 0.162 0.000 0.247 1260 R C -0.299 176.103 176.300 0.170 0.000 0.896 1260 R CA 1.320 57.472 56.100 0.086 0.000 0.624 1260 R CB -3.113 27.226 30.300 0.065 0.000 1.154 1260 R HN 1.297 nan 8.270 nan 0.000 0.474 1261 Y N -0.796 119.495 120.300 -0.015 0.000 2.333 1261 Y HA 0.480 5.128 4.550 0.163 0.000 0.324 1261 Y C 1.052 176.967 175.900 0.025 0.000 1.033 1261 Y CA -0.688 57.412 58.100 -0.000 0.000 1.224 1261 Y CB 0.910 39.359 38.460 -0.018 0.000 1.120 1261 Y HN 0.612 nan 8.280 nan 0.000 0.457 1262 Y N 2.594 122.764 120.300 -0.216 0.000 2.529 1262 Y HA 0.468 5.115 4.550 0.162 0.000 0.290 1262 Y C 1.330 177.190 175.900 -0.067 0.000 1.177 1262 Y CA 0.135 58.250 58.100 0.025 0.000 1.305 1262 Y CB -0.701 37.849 38.460 0.149 0.000 1.047 1262 Y HN 1.187 nan 8.280 nan 0.000 0.522 1263 G N -1.053 107.191 108.800 -0.928 0.000 2.825 1263 G HA2 0.439 4.496 3.960 0.162 0.000 0.684 1263 G HA3 0.439 4.496 3.960 0.162 0.000 0.684 1263 G C 0.308 175.108 174.900 -0.167 0.000 1.528 1263 G CA 0.031 44.707 45.100 -0.706 0.000 0.963 1263 G HN 2.785 nan 8.290 nan 0.000 0.577 1264 G N -1.288 107.518 108.800 0.009 0.000 2.375 1264 G HA2 0.622 4.679 3.960 0.162 0.000 0.663 1264 G HA3 0.622 4.679 3.960 0.162 0.000 0.663 1264 G C 0.884 175.895 174.900 0.185 0.000 1.391 1264 G CA 0.988 46.164 45.100 0.127 0.000 0.949 1264 G HN 3.178 nan 8.290 nan 0.000 0.646 1265 G N -0.782 108.120 108.800 0.170 0.000 2.610 1265 G HA2 0.323 4.381 3.960 0.162 0.000 0.304 1265 G HA3 0.323 4.381 3.960 0.162 0.000 0.304 1265 G C -0.115 174.906 174.900 0.202 0.000 1.309 1265 G CA 0.244 45.458 45.100 0.191 0.000 0.906 1265 G HN 2.190 nan 8.290 nan 0.000 0.521 1266 Y N 1.700 122.054 120.300 0.089 0.000 2.610 1266 Y HA 0.371 5.019 4.550 0.164 0.000 0.332 1266 Y C 1.512 177.454 175.900 0.070 0.000 1.201 1266 Y CA 1.682 59.824 58.100 0.070 0.000 1.465 1266 Y CB 0.582 39.074 38.460 0.054 0.000 1.283 1266 Y HN 2.378 nan 8.280 nan 0.000 0.563 1267 G N 3.908 112.401 108.800 -0.513 0.000 2.393 1267 G HA2 -0.276 3.782 3.960 0.162 0.000 0.299 1267 G HA3 -0.276 3.782 3.960 0.162 0.000 0.299 1267 G C 0.456 175.312 174.900 -0.073 0.000 0.990 1267 G CA 0.828 45.715 45.100 -0.354 0.000 1.118 1267 G HN 1.273 nan 8.290 nan 0.000 0.513 1268 S N -2.794 112.912 115.700 0.011 0.000 2.728 1268 S HA 0.157 4.724 4.470 0.162 0.000 0.257 1268 S C 1.714 176.396 174.600 0.137 0.000 1.060 1268 S CA 1.136 59.416 58.200 0.135 0.000 1.126 1268 S CB 0.369 63.714 63.200 0.242 0.000 1.099 1268 S HN 0.302 nan 8.310 nan 0.000 0.617 1269 T N 2.810 117.412 114.554 0.079 0.000 2.760 1269 T HA -0.113 4.334 4.350 0.162 0.000 0.269 1269 T C 1.704 176.523 174.700 0.198 0.000 1.047 1269 T CA 1.829 64.003 62.100 0.123 0.000 1.139 1269 T CB -0.267 68.629 68.868 0.046 0.000 0.855 1269 T HN 0.317 nan 8.240 nan 0.000 0.471 1270 Q N -0.158 119.743 119.800 0.169 0.000 2.250 1270 Q HA 0.294 4.732 4.340 0.162 0.000 0.200 1270 Q C 2.594 178.733 176.000 0.232 0.000 0.941 1270 Q CA 1.000 56.948 55.803 0.242 0.000 0.872 1270 Q CB -0.524 28.369 28.738 0.257 0.000 0.965 1270 Q HN 0.563 nan 8.270 nan 0.000 0.480 1271 A N 0.453 123.391 122.820 0.197 0.000 1.854 1271 A HA -0.125 4.293 4.320 0.162 0.000 0.214 1271 A C 2.294 179.961 177.584 0.139 0.000 1.192 1271 A CA 1.958 54.096 52.037 0.169 0.000 0.611 1271 A CB -0.943 18.189 19.000 0.220 0.000 0.832 1271 A HN 0.364 nan 8.150 nan 0.000 0.442 1272 T N -0.395 114.272 114.554 0.189 0.000 2.624 1272 T HA -0.219 4.229 4.350 0.162 0.000 0.268 1272 T C 1.635 176.494 174.700 0.265 0.000 1.041 1272 T CA 1.819 64.037 62.100 0.197 0.000 1.159 1272 T CB -0.513 68.483 68.868 0.214 0.000 0.863 1272 T HN 0.414 nan 8.240 nan 0.000 0.434 1273 F N 1.574 121.613 119.950 0.149 0.000 2.046 1273 F HA -0.153 4.467 4.527 0.155 0.000 0.297 1273 F C 2.309 178.146 175.800 0.061 0.000 1.123 1273 F CA 1.446 59.528 58.000 0.136 0.000 1.199 1273 F CB -0.321 38.782 39.000 0.173 0.000 0.972 1273 F HN -0.028 nan 8.300 nan 0.000 0.474 1274 M N -0.185 119.588 119.600 0.288 0.000 2.065 1274 M HA -0.176 4.402 4.480 0.162 0.000 0.259 1274 M C 2.486 178.726 176.300 -0.101 0.000 1.071 1274 M CA 1.622 56.935 55.300 0.023 0.000 1.109 1274 M CB -1.820 30.655 32.600 -0.209 0.000 1.313 1274 M HN 0.238 nan 8.290 nan 0.000 0.408 1275 V N 0.319 120.135 119.914 -0.163 0.000 2.317 1275 V HA -0.296 3.921 4.120 0.162 0.000 0.251 1275 V C 2.107 177.964 176.094 -0.395 0.000 1.065 1275 V CA 2.062 64.166 62.300 -0.326 0.000 1.049 1275 V CB -0.487 31.035 31.823 -0.503 0.000 0.651 1275 V HN 0.310 nan 8.190 nan 0.000 0.450 1276 F N -0.290 119.585 119.950 -0.126 0.000 2.569 1276 F HA 0.097 4.721 4.527 0.161 0.000 0.295 1276 F C 2.389 178.195 175.800 0.011 0.000 1.115 1276 F CA 1.308 59.224 58.000 -0.141 0.000 1.450 1276 F CB -0.482 38.358 39.000 -0.266 0.000 1.107 1276 F HN 0.237 nan 8.300 nan 0.000 0.563 1277 Q N 0.464 120.298 119.800 0.057 0.000 2.123 1277 Q HA -0.081 4.356 4.340 0.162 0.000 0.199 1277 Q C 2.256 178.312 176.000 0.093 0.000 0.966 1277 Q CA 1.320 57.142 55.803 0.031 0.000 0.845 1277 Q CB -0.062 28.617 28.738 -0.099 0.000 0.907 1277 Q HN 0.325 nan 8.270 nan 0.000 0.439 1278 A N 0.823 123.654 122.820 0.018 0.000 1.872 1278 A HA -0.040 4.378 4.320 0.162 0.000 0.214 1278 A C 2.453 180.067 177.584 0.051 0.000 1.187 1278 A CA 1.554 53.583 52.037 -0.012 0.000 0.614 1278 A CB -1.411 17.539 19.000 -0.082 0.000 0.826 1278 A HN 0.453 nan 8.150 nan 0.000 0.442 1279 L N -0.886 120.391 121.223 0.090 0.000 2.083 1279 L HA 0.196 4.634 4.340 0.162 0.000 0.209 1279 L C 2.909 179.903 176.870 0.207 0.000 1.083 1279 L CA 2.647 57.591 54.840 0.173 0.000 0.752 1279 L CB -2.140 40.078 42.059 0.265 0.000 0.899 1279 L HN 0.654 nan 8.230 nan 0.000 0.433 1280 A N -1.408 121.565 122.820 0.255 0.000 1.855 1280 A HA -0.208 4.209 4.320 0.162 0.000 0.215 1280 A C 2.275 179.886 177.584 0.045 0.000 1.191 1280 A CA 1.617 53.709 52.037 0.091 0.000 0.613 1280 A CB -0.621 18.426 19.000 0.077 0.000 0.829 1280 A HN 0.680 nan 8.150 nan 0.000 0.442 1281 Q N -1.268 118.599 119.800 0.112 0.000 2.443 1281 Q HA -0.166 4.272 4.340 0.162 0.000 0.213 1281 Q C 1.630 177.661 176.000 0.053 0.000 0.982 1281 Q CA 2.348 58.206 55.803 0.090 0.000 0.894 1281 Q CB -0.897 27.910 28.738 0.114 0.000 0.947 1281 Q HN 0.812 nan 8.270 nan 0.000 0.480 1282 Y N -1.321 119.007 120.300 0.047 0.000 2.301 1282 Y HA 0.060 4.708 4.550 0.162 0.000 0.295 1282 Y C 1.986 177.896 175.900 0.017 0.000 1.126 1282 Y CA 0.944 59.065 58.100 0.036 0.000 1.154 1282 Y CB -0.633 37.853 38.460 0.043 0.000 1.075 1282 Y HN 0.168 nan 8.280 nan 0.000 0.534 1283 Q N 0.628 120.428 119.800 -0.000 0.000 2.248 1283 Q HA -0.230 4.207 4.340 0.162 0.000 0.208 1283 Q C 2.318 178.293 176.000 -0.042 0.000 0.984 1283 Q CA 2.358 58.137 55.803 -0.039 0.000 0.875 1283 Q CB -0.292 28.380 28.738 -0.110 0.000 0.910 1283 Q HN 0.842 nan 8.270 nan 0.000 0.433 1284 K N 0.362 120.744 120.400 -0.030 0.000 2.284 1284 K HA -0.041 4.377 4.320 0.162 0.000 0.198 1284 K C 1.383 177.983 176.600 -0.000 0.000 1.048 1284 K CA 1.126 57.399 56.287 -0.023 0.000 0.987 1284 K CB 0.098 32.585 32.500 -0.022 0.000 0.800 1284 K HN 0.106 nan 8.250 nan 0.000 0.486 1285 D N 0.202 120.610 120.400 0.013 0.000 2.214 1285 D HA 0.195 4.932 4.640 0.162 0.000 0.217 1285 D C 1.017 177.331 176.300 0.023 0.000 0.973 1285 D CA 0.994 55.009 54.000 0.024 0.000 0.880 1285 D CB -0.545 40.278 40.800 0.038 0.000 1.031 1285 D HN 0.449 nan 8.370 nan 0.000 0.468 1286 A N 2.198 125.033 122.820 0.024 0.000 2.546 1286 A HA 0.309 4.727 4.320 0.162 0.000 0.243 1286 A C -1.727 175.865 177.584 0.014 0.000 1.063 1286 A CA -0.724 51.327 52.037 0.024 0.000 0.757 1286 A CB -0.485 18.531 19.000 0.026 0.000 0.991 1286 A HN 0.020 nan 8.150 nan 0.000 0.503 1287 P HA 0.000 nan 4.420 nan 0.000 0.216 1287 P CA 0.000 63.105 63.100 0.008 0.000 0.800 1287 P CB 0.000 31.705 31.700 0.009 0.000 0.726