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 1zfk_1_A DATA FIRST_RESID 1004 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 1004 H HA 0.000 nan 4.556 nan 0.000 0.296 1004 H C 0.000 175.318 175.328 -0.016 0.000 0.993 1004 H CA 0.000 56.015 56.048 -0.055 0.000 1.023 1004 H CB 0.000 29.731 29.762 -0.052 0.000 1.292 1005 W N 1.679 122.971 121.300 -0.013 0.000 2.253 1005 W HA 0.547 5.209 4.660 0.004 0.000 0.348 1005 W C -0.225 176.285 176.519 -0.015 0.000 1.267 1005 W CA 0.704 58.038 57.345 -0.020 0.000 1.298 1005 W CB 0.330 29.604 29.460 -0.310 0.000 1.181 1005 W HN 0.551 nan 8.180 nan 0.000 0.585 1006 G N 1.528 110.455 108.800 0.212 0.000 2.726 1006 G HA2 0.376 4.340 3.960 0.006 0.000 0.198 1006 G HA3 0.376 4.340 3.960 0.006 0.000 0.198 1006 G C -1.633 173.185 174.900 -0.136 0.000 1.195 1006 G CA -0.675 44.342 45.100 -0.138 0.000 0.951 1006 G HN 0.458 nan 8.290 nan 0.000 0.532 1007 Y N 0.988 121.269 120.300 -0.031 0.000 2.707 1007 Y HA 0.461 5.015 4.550 0.007 0.000 0.249 1007 Y C 1.511 177.342 175.900 -0.116 0.000 1.166 1007 Y CA -0.267 57.815 58.100 -0.029 0.000 1.184 1007 Y CB 0.972 39.402 38.460 -0.050 0.000 1.240 1007 Y HN 0.639 nan 8.280 nan 0.000 0.547 1008 G N 0.277 109.060 108.800 -0.029 0.000 2.563 1008 G HA2 0.361 4.324 3.960 0.006 0.000 0.283 1008 G HA3 0.361 4.324 3.960 0.006 0.000 0.283 1008 G C 1.144 175.999 174.900 -0.075 0.000 1.309 1008 G CA 0.274 45.336 45.100 -0.063 0.000 1.022 1008 G HN 0.211 nan 8.290 nan 0.000 0.501 1009 K N -1.407 118.886 120.400 -0.179 0.000 2.217 1009 K HA -0.048 4.275 4.320 0.006 0.000 0.202 1009 K C 2.037 178.594 176.600 -0.070 0.000 1.051 1009 K CA 1.781 57.979 56.287 -0.147 0.000 0.952 1009 K CB -0.756 31.593 32.500 -0.252 0.000 0.736 1009 K HN 0.650 nan 8.250 nan 0.000 0.453 1010 H N 0.437 119.458 119.070 -0.083 0.000 2.512 1010 H HA 0.009 4.568 4.556 0.006 0.000 0.279 1010 H C 0.786 175.755 175.328 -0.599 0.000 0.999 1010 H CA 1.388 57.259 56.048 -0.295 0.000 1.283 1010 H CB 0.497 30.172 29.762 -0.145 0.000 1.421 1010 H HN 0.760 nan 8.280 nan 0.000 0.554 1011 N N -0.395 118.213 118.700 -0.155 0.000 2.217 1011 N HA 0.090 4.833 4.740 0.006 0.000 0.239 1011 N C 0.761 176.425 175.510 0.256 0.000 1.330 1011 N CA 0.171 53.232 53.050 0.018 0.000 0.838 1011 N CB -0.092 38.464 38.487 0.115 0.000 1.287 1011 N HN 0.071 nan 8.380 nan 0.000 0.498 1012 G N 1.239 110.143 108.800 0.174 0.000 2.588 1012 G HA2 0.323 4.286 3.960 0.006 0.000 0.278 1012 G HA3 0.323 4.286 3.960 0.006 0.000 0.278 1012 G C -1.524 173.018 174.900 -0.597 0.000 1.307 1012 G CA -1.192 43.876 45.100 -0.053 0.000 1.016 1012 G HN -0.088 nan 8.290 nan 0.000 0.503 1013 P HA -0.119 nan 4.420 nan 0.000 0.217 1013 P C 1.504 178.322 177.300 -0.803 0.000 1.148 1013 P CA 1.078 63.141 63.100 -1.728 0.000 0.834 1013 P CB 0.256 31.292 31.700 -1.107 0.000 0.783 1014 E N -1.928 117.995 120.200 -0.461 0.000 2.418 1014 E HA -0.126 4.228 4.350 0.006 0.000 0.197 1014 E C 1.518 177.979 176.600 -0.232 0.000 1.026 1014 E CA 0.885 57.097 56.400 -0.313 0.000 0.862 1014 E CB -0.622 28.869 29.700 -0.350 0.000 0.799 1014 E HN 0.567 nan 8.360 nan 0.000 0.518 1015 H N -1.962 117.087 119.070 -0.035 0.000 2.582 1015 H HA 0.020 4.580 4.556 0.006 0.000 0.269 1015 H C 1.325 176.748 175.328 0.159 0.000 0.962 1015 H CA 0.027 56.120 56.048 0.074 0.000 1.230 1015 H CB 0.108 29.929 29.762 0.099 0.000 1.445 1015 H HN 0.197 nan 8.280 nan 0.000 0.528 1016 W N 2.122 123.515 121.300 0.156 0.000 2.350 1016 W HA -0.156 4.507 4.660 0.005 0.000 0.289 1016 W C 2.425 179.020 176.519 0.126 0.000 1.215 1016 W CA 1.457 58.891 57.345 0.148 0.000 1.236 1016 W CB -1.206 28.281 29.460 0.045 0.000 1.130 1016 W HN 0.579 nan 8.180 nan 0.000 0.541 1017 H N -0.928 118.316 119.070 0.291 0.000 2.489 1017 H HA -0.003 4.556 4.556 0.006 0.000 0.293 1017 H C 1.747 177.133 175.328 0.097 0.000 1.066 1017 H CA 1.722 57.873 56.048 0.172 0.000 1.305 1017 H CB -0.622 29.194 29.762 0.089 0.000 1.386 1017 H HN 0.029 nan 8.280 nan 0.000 0.551 1018 K N 0.088 120.129 120.400 -0.597 0.000 2.211 1018 K HA -0.081 4.243 4.320 0.006 0.000 0.203 1018 K C 0.869 177.327 176.600 -0.237 0.000 1.050 1018 K CA 1.353 57.404 56.287 -0.394 0.000 0.945 1018 K CB 0.242 32.538 32.500 -0.340 0.000 0.732 1018 K HN 0.525 nan 8.250 nan 0.000 0.451 1019 D N -0.905 119.334 120.400 -0.270 0.000 2.423 1019 D HA 0.059 4.703 4.640 0.006 0.000 0.208 1019 D C -0.420 175.333 176.300 -0.911 0.000 1.068 1019 D CA 0.436 54.090 54.000 -0.577 0.000 0.860 1019 D CB 0.604 40.965 40.800 -0.731 0.000 0.992 1019 D HN 0.040 nan 8.370 nan 0.000 0.504 1020 F N 0.980 120.901 119.950 -0.048 0.000 2.660 1020 F HA 0.283 4.815 4.527 0.007 0.000 0.352 1020 F C -1.859 173.953 175.800 0.020 0.000 1.257 1020 F CA -1.885 56.087 58.000 -0.048 0.000 1.200 1020 F CB 1.641 40.565 39.000 -0.126 0.000 1.473 1020 F HN -0.238 nan 8.300 nan 0.000 0.561 1021 P HA -0.178 nan 4.420 nan 0.000 0.221 1021 P C 1.943 179.318 177.300 0.125 0.000 1.145 1021 P CA 0.982 64.153 63.100 0.120 0.000 0.795 1021 P CB 0.550 32.285 31.700 0.059 0.000 0.775 1022 I N 0.331 120.971 120.570 0.117 0.000 2.850 1022 I HA -0.149 4.024 4.170 0.006 0.000 0.266 1022 I C 2.042 178.223 176.117 0.107 0.000 1.257 1022 I CA 0.274 61.631 61.300 0.094 0.000 1.465 1022 I CB -1.161 36.885 38.000 0.076 0.000 1.091 1022 I HN -0.142 nan 8.210 nan 0.000 0.467 1023 A N -0.289 122.625 122.820 0.155 0.000 2.084 1023 A HA -0.218 4.105 4.320 0.006 0.000 0.221 1023 A C 2.083 179.731 177.584 0.106 0.000 1.161 1023 A CA 1.514 53.650 52.037 0.166 0.000 0.653 1023 A CB -0.513 18.647 19.000 0.267 0.000 0.802 1023 A HN 0.491 nan 8.150 nan 0.000 0.457 1024 K N -0.109 120.340 120.400 0.081 0.000 2.493 1024 K HA 0.227 4.550 4.320 0.006 0.000 0.207 1024 K C 0.880 177.499 176.600 0.033 0.000 1.033 1024 K CA 0.076 56.381 56.287 0.030 0.000 1.161 1024 K CB 0.461 32.959 32.500 -0.003 0.000 0.873 1024 K HN 0.406 nan 8.250 nan 0.000 0.491 1025 G N 0.762 109.592 108.800 0.049 0.000 2.588 1025 G HA2 -0.018 3.946 3.960 0.006 0.000 0.278 1025 G HA3 -0.018 3.946 3.960 0.006 0.000 0.278 1025 G C 0.525 175.452 174.900 0.046 0.000 1.307 1025 G CA -0.355 44.774 45.100 0.048 0.000 1.016 1025 G HN 0.093 nan 8.290 nan 0.000 0.503 1026 E N -0.772 119.457 120.200 0.048 0.000 2.442 1026 E HA 0.009 4.363 4.350 0.006 0.000 0.195 1026 E C 1.320 177.963 176.600 0.072 0.000 1.030 1026 E CA 0.273 56.703 56.400 0.050 0.000 0.869 1026 E CB 0.531 30.257 29.700 0.044 0.000 0.857 1026 E HN 0.485 nan 8.360 nan 0.000 0.505 1027 R N 1.187 121.741 120.500 0.090 0.000 2.583 1027 R HA 0.074 4.418 4.340 0.006 0.000 0.282 1027 R C -0.602 175.794 176.300 0.161 0.000 1.288 1027 R CA -0.138 56.042 56.100 0.134 0.000 1.415 1027 R CB 0.246 30.620 30.300 0.124 0.000 1.331 1027 R HN -0.107 nan 8.270 nan 0.000 0.719 1028 Q N 0.565 120.447 119.800 0.136 0.000 2.259 1028 Q HA 0.345 4.688 4.340 0.006 0.000 0.246 1028 Q C -0.510 175.582 176.000 0.153 0.000 0.920 1028 Q CA 0.032 55.915 55.803 0.133 0.000 0.895 1028 Q CB 2.174 30.965 28.738 0.088 0.000 1.220 1028 Q HN 0.223 nan 8.270 nan 0.000 0.439 1029 S N 2.486 118.272 115.700 0.144 0.000 2.607 1029 S HA 0.648 5.122 4.470 0.006 0.000 0.303 1029 S C -2.284 172.280 174.600 -0.060 0.000 1.086 1029 S CA -1.144 57.082 58.200 0.044 0.000 0.995 1029 S CB 1.939 65.166 63.200 0.044 0.000 1.084 1029 S HN 0.446 nan 8.310 nan 0.000 0.507 1030 P HA 0.455 nan 4.420 nan 0.000 0.289 1030 P C -0.927 176.187 177.300 -0.309 0.000 1.299 1030 P CA -0.421 62.310 63.100 -0.614 0.000 0.766 1030 P CB 0.491 31.645 31.700 -0.911 0.000 1.226 1031 V N -4.337 115.393 119.914 -0.306 0.000 3.040 1031 V HA 0.535 4.659 4.120 0.006 0.000 0.312 1031 V C -0.658 175.356 176.094 -0.133 0.000 1.115 1031 V CA -1.119 61.052 62.300 -0.215 0.000 0.998 1031 V CB 1.440 33.040 31.823 -0.372 0.000 1.042 1031 V HN 0.395 nan 8.190 nan 0.000 0.433 1032 D N 1.272 121.598 120.400 -0.123 0.000 2.389 1032 D HA 0.366 5.010 4.640 0.006 0.000 0.247 1032 D C -0.262 175.935 176.300 -0.173 0.000 1.128 1032 D CA 0.032 53.967 54.000 -0.107 0.000 0.884 1032 D CB 0.751 41.497 40.800 -0.091 0.000 1.194 1032 D HN 0.635 nan 8.370 nan 0.000 0.441 1033 I N 3.245 123.692 120.570 -0.206 0.000 2.287 1033 I HA 0.131 4.305 4.170 0.006 0.000 0.290 1033 I C -0.074 175.844 176.117 -0.332 0.000 1.069 1033 I CA -0.536 60.543 61.300 -0.369 0.000 1.237 1033 I CB 0.917 38.534 38.000 -0.639 0.000 1.418 1033 I HN 0.387 nan 8.210 nan 0.000 0.481 1034 D N 4.383 124.644 120.400 -0.231 0.000 2.352 1034 D HA 0.042 4.685 4.640 0.006 0.000 0.245 1034 D C 1.599 177.814 176.300 -0.142 0.000 1.224 1034 D CA -0.129 53.792 54.000 -0.133 0.000 0.879 1034 D CB 1.029 41.794 40.800 -0.058 0.000 1.057 1034 D HN 0.650 nan 8.370 nan 0.000 0.491 1035 T N 0.769 115.227 114.554 -0.159 0.000 2.881 1035 T HA -0.223 4.131 4.350 0.006 0.000 0.270 1035 T C 1.300 175.926 174.700 -0.124 0.000 1.068 1035 T CA 1.190 63.215 62.100 -0.124 0.000 1.131 1035 T CB -0.365 68.432 68.868 -0.119 0.000 0.871 1035 T HN 0.515 nan 8.240 nan 0.000 0.479 1036 H N 0.023 119.114 119.070 0.034 0.000 2.539 1036 H HA 0.273 4.833 4.556 0.006 0.000 0.267 1036 H C 1.848 177.187 175.328 0.019 0.000 0.982 1036 H CA 0.978 57.047 56.048 0.034 0.000 1.146 1036 H CB 0.316 30.092 29.762 0.022 0.000 1.382 1036 H HN 0.360 nan 8.280 nan 0.000 0.577 1037 T N -0.715 113.889 114.554 0.084 0.000 3.000 1037 T HA 0.281 4.635 4.350 0.006 0.000 0.248 1037 T C 1.083 175.801 174.700 0.031 0.000 1.034 1037 T CA 0.263 62.391 62.100 0.046 0.000 1.060 1037 T CB 0.199 69.077 68.868 0.017 0.000 0.983 1037 T HN 0.339 nan 8.240 nan 0.000 0.482 1038 A N 2.066 124.901 122.820 0.025 0.000 2.477 1038 A HA 0.456 4.780 4.320 0.006 0.000 0.246 1038 A C 0.166 177.789 177.584 0.064 0.000 1.078 1038 A CA 0.074 52.147 52.037 0.061 0.000 0.770 1038 A CB 0.101 19.185 19.000 0.140 0.000 1.011 1038 A HN 0.307 nan 8.150 nan 0.000 0.494 1039 K N 2.038 122.468 120.400 0.050 0.000 2.244 1039 K HA 0.350 4.674 4.320 0.006 0.000 0.260 1039 K C -0.953 175.646 176.600 -0.003 0.000 0.951 1039 K CA -0.683 55.620 56.287 0.025 0.000 0.826 1039 K CB 0.821 33.331 32.500 0.015 0.000 1.108 1039 K HN 0.671 nan 8.250 nan 0.000 0.433 1040 Y N 3.122 123.336 120.300 -0.143 0.000 2.810 1040 Y HA -0.037 4.516 4.550 0.005 0.000 0.332 1040 Y C -0.484 175.350 175.900 -0.111 0.000 1.243 1040 Y CA 0.417 58.403 58.100 -0.190 0.000 1.537 1040 Y CB 0.470 38.823 38.460 -0.179 0.000 1.265 1040 Y HN 0.552 nan 8.280 nan 0.000 0.572 1041 D N 8.836 128.727 120.400 -0.848 0.000 2.454 1041 D HA 0.279 4.922 4.640 0.006 0.000 0.247 1041 D C -2.214 173.529 176.300 -0.929 0.000 1.129 1041 D CA -2.387 51.197 54.000 -0.694 0.000 0.877 1041 D CB 1.516 42.142 40.800 -0.291 0.000 1.082 1041 D HN 0.371 nan 8.370 nan 0.000 0.537 1042 P HA -0.064 nan 4.420 nan 0.000 0.242 1042 P C 1.054 178.233 177.300 -0.202 0.000 1.197 1042 P CA 0.375 63.174 63.100 -0.501 0.000 0.765 1042 P CB 0.188 31.776 31.700 -0.186 0.000 0.936 1043 S N -0.696 114.887 115.700 -0.195 0.000 2.489 1043 S HA -0.012 4.462 4.470 0.006 0.000 0.228 1043 S C 0.967 175.531 174.600 -0.059 0.000 0.995 1043 S CA -0.058 58.086 58.200 -0.095 0.000 0.934 1043 S CB -1.178 61.975 63.200 -0.078 0.000 0.771 1043 S HN 0.057 nan 8.310 nan 0.000 0.522 1044 L N 2.189 123.367 121.223 -0.075 0.000 2.462 1044 L HA 0.283 4.627 4.340 0.006 0.000 0.272 1044 L C 0.420 177.308 176.870 0.031 0.000 1.166 1044 L CA -0.270 54.572 54.840 0.004 0.000 0.880 1044 L CB 0.408 42.485 42.059 0.030 0.000 1.142 1044 L HN 0.108 nan 8.230 nan 0.000 0.473 1045 K N 4.078 124.504 120.400 0.043 0.000 2.107 1045 K HA 0.337 4.660 4.320 0.006 0.000 0.251 1045 K C -2.271 174.366 176.600 0.061 0.000 1.012 1045 K CA -1.394 54.914 56.287 0.036 0.000 0.920 1045 K CB 0.400 32.908 32.500 0.014 0.000 1.033 1045 K HN 0.265 nan 8.250 nan 0.000 0.478 1046 P HA -0.028 nan 4.420 nan 0.000 0.268 1046 P C -1.040 176.274 177.300 0.024 0.000 1.205 1046 P CA -0.327 62.803 63.100 0.049 0.000 0.771 1046 P CB 0.423 32.134 31.700 0.019 0.000 0.858 1047 L N 2.921 124.171 121.223 0.045 0.000 2.367 1047 L HA 0.327 4.671 4.340 0.006 0.000 0.275 1047 L C 0.210 177.023 176.870 -0.095 0.000 1.129 1047 L CA 0.618 55.424 54.840 -0.058 0.000 0.839 1047 L CB 0.392 42.402 42.059 -0.082 0.000 1.133 1047 L HN 0.253 nan 8.230 nan 0.000 0.453 1048 S N 4.536 120.149 115.700 -0.144 0.000 2.669 1048 S HA 0.551 5.024 4.470 0.006 0.000 0.315 1048 S C -0.982 173.480 174.600 -0.230 0.000 1.106 1048 S CA -0.711 57.398 58.200 -0.151 0.000 1.107 1048 S CB 0.668 63.801 63.200 -0.110 0.000 0.990 1048 S HN 0.375 nan 8.310 nan 0.000 0.471 1049 V N 5.254 124.996 119.914 -0.288 0.000 2.304 1049 V HA 0.406 4.529 4.120 0.006 0.000 0.269 1049 V C 0.013 175.842 176.094 -0.443 0.000 1.036 1049 V CA -0.499 61.506 62.300 -0.492 0.000 0.840 1049 V CB 0.855 32.334 31.823 -0.574 0.000 1.036 1049 V HN 0.861 nan 8.190 nan 0.000 0.466 1050 S N 4.932 120.433 115.700 -0.332 0.000 2.505 1050 S HA 0.454 4.928 4.470 0.006 0.000 0.280 1050 S C -0.151 174.494 174.600 0.076 0.000 1.197 1050 S CA -0.362 57.767 58.200 -0.119 0.000 1.138 1050 S CB 0.140 63.306 63.200 -0.056 0.000 1.010 1050 S HN 0.647 nan 8.310 nan 0.000 0.480 1051 Y N 1.639 121.924 120.300 -0.025 0.000 2.531 1051 Y HA 0.114 4.671 4.550 0.012 0.000 0.249 1051 Y C 1.841 177.741 175.900 -0.001 0.000 1.168 1051 Y CA -1.470 56.619 58.100 -0.018 0.000 1.226 1051 Y CB -0.212 38.234 38.460 -0.024 0.000 1.177 1051 Y HN 0.595 nan 8.280 nan 0.000 0.527 1052 D N -0.448 120.032 120.400 0.134 0.000 2.182 1052 D HA -0.182 4.461 4.640 0.006 0.000 0.201 1052 D C 1.252 177.597 176.300 0.074 0.000 0.986 1052 D CA 1.446 55.493 54.000 0.080 0.000 0.847 1052 D CB -0.138 40.688 40.800 0.044 0.000 0.942 1052 D HN 0.426 nan 8.370 nan 0.000 0.467 1053 Q N 0.527 120.376 119.800 0.082 0.000 2.211 1053 Q HA 0.599 4.942 4.340 0.006 0.000 0.231 1053 Q C 0.813 176.872 176.000 0.098 0.000 0.865 1053 Q CA 0.169 56.017 55.803 0.074 0.000 0.997 1053 Q CB -0.300 28.474 28.738 0.059 0.000 1.101 1053 Q HN 0.579 nan 8.270 nan 0.000 0.468 1054 A N 0.534 123.425 122.820 0.119 0.000 2.462 1054 A HA 0.535 4.859 4.320 0.006 0.000 0.243 1054 A C 0.279 178.005 177.584 0.236 0.000 1.076 1054 A CA 0.311 52.453 52.037 0.176 0.000 0.773 1054 A CB 0.492 19.572 19.000 0.133 0.000 1.010 1054 A HN 0.313 nan 8.150 nan 0.000 0.493 1055 T N 2.525 117.263 114.554 0.306 0.000 3.060 1055 T HA 0.410 4.763 4.350 0.006 0.000 0.367 1055 T C 0.332 175.123 174.700 0.151 0.000 1.229 1055 T CA -0.048 62.170 62.100 0.196 0.000 1.104 1055 T CB 0.113 69.058 68.868 0.128 0.000 1.083 1055 T HN 0.924 nan 8.240 nan 0.000 0.524 1056 S N 3.118 118.798 115.700 -0.034 0.000 2.585 1056 S HA 0.483 4.956 4.470 0.006 0.000 0.273 1056 S C 0.911 175.372 174.600 -0.231 0.000 1.339 1056 S CA -0.739 57.154 58.200 -0.511 0.000 1.028 1056 S CB 0.896 63.843 63.200 -0.422 0.000 0.906 1056 S HN 0.555 nan 8.310 nan 0.000 0.528 1057 L N 0.400 121.475 121.223 -0.246 0.000 2.588 1057 L HA 0.503 4.847 4.340 0.006 0.000 0.194 1057 L C 1.206 178.048 176.870 -0.045 0.000 1.070 1057 L CA 0.008 54.787 54.840 -0.101 0.000 0.852 1057 L CB 0.177 42.188 42.059 -0.079 0.000 1.199 1057 L HN 0.755 nan 8.230 nan 0.000 0.486 1058 R N -0.369 120.095 120.500 -0.060 0.000 2.712 1058 R HA 0.515 4.858 4.340 0.006 0.000 0.272 1058 R C -2.106 174.132 176.300 -0.103 0.000 1.032 1058 R CA -0.579 55.507 56.100 -0.024 0.000 0.874 1058 R CB 2.501 32.772 30.300 -0.049 0.000 1.256 1058 R HN -0.011 nan 8.270 nan 0.000 0.468 1059 I N 3.247 123.732 120.570 -0.141 0.000 2.498 1059 I HA 0.458 4.631 4.170 0.006 0.000 0.290 1059 I C -1.752 174.270 176.117 -0.159 0.000 1.032 1059 I CA -1.121 60.015 61.300 -0.273 0.000 1.073 1059 I CB 1.795 39.430 38.000 -0.608 0.000 1.251 1059 I HN 0.537 nan 8.210 nan 0.000 0.426 1060 L N 8.109 129.273 121.223 -0.097 0.000 2.385 1060 L HA 0.516 4.860 4.340 0.006 0.000 0.273 1060 L C -0.986 175.890 176.870 0.011 0.000 0.990 1060 L CA -0.286 54.525 54.840 -0.048 0.000 0.821 1060 L CB 1.603 43.637 42.059 -0.040 0.000 1.279 1060 L HN 0.582 nan 8.230 nan 0.000 0.412 1061 N N 2.865 121.566 118.700 0.002 0.000 2.406 1061 N HA 0.127 4.871 4.740 0.006 0.000 0.251 1061 N C -0.105 175.408 175.510 0.004 0.000 1.069 1061 N CA -0.141 52.932 53.050 0.039 0.000 0.947 1061 N CB 0.669 39.164 38.487 0.013 0.000 1.111 1061 N HN 0.748 nan 8.380 nan 0.000 0.497 1062 N N 2.993 121.697 118.700 0.008 0.000 2.268 1062 N HA 0.163 4.907 4.740 0.006 0.000 0.204 1062 N C 1.046 176.438 175.510 -0.197 0.000 1.124 1062 N CA 0.228 53.254 53.050 -0.041 0.000 0.838 1062 N CB 0.077 38.581 38.487 0.029 0.000 0.994 1062 N HN 0.643 nan 8.380 nan 0.000 0.489 1063 G N -0.179 108.523 108.800 -0.164 0.000 2.199 1063 G HA2 -0.325 3.639 3.960 0.006 0.000 0.254 1063 G HA3 -0.325 3.639 3.960 0.006 0.000 0.254 1063 G C 0.673 175.378 174.900 -0.325 0.000 0.982 1063 G CA 0.666 45.599 45.100 -0.278 0.000 0.632 1063 G HN 0.564 nan 8.290 nan 0.000 0.529 1064 H N -0.628 118.532 119.070 0.150 0.000 2.735 1064 H HA 0.655 5.214 4.556 0.005 0.000 0.250 1064 H C 1.336 176.787 175.328 0.206 0.000 0.948 1064 H CA 1.327 57.529 56.048 0.256 0.000 1.137 1064 H CB 0.654 30.528 29.762 0.186 0.000 1.440 1064 H HN 1.096 nan 8.280 nan 0.000 0.444 1065 A N 0.829 123.760 122.820 0.184 0.000 2.588 1065 A HA 0.509 4.833 4.320 0.006 0.000 0.309 1065 A C -1.781 175.894 177.584 0.152 0.000 1.173 1065 A CA -0.693 51.393 52.037 0.083 0.000 0.631 1065 A CB 0.401 19.358 19.000 -0.071 0.000 1.364 1065 A HN 0.103 nan 8.150 nan 0.000 0.526 1066 F N -0.140 119.897 119.950 0.145 0.000 2.508 1066 F HA 0.844 5.376 4.527 0.010 0.000 0.325 1066 F C -0.698 175.109 175.800 0.013 0.000 1.090 1066 F CA -1.263 56.743 58.000 0.010 0.000 0.945 1066 F CB 1.287 40.228 39.000 -0.097 0.000 1.156 1066 F HN 0.268 nan 8.300 nan 0.000 0.463 1067 N N 1.836 120.577 118.700 0.068 0.000 2.372 1067 N HA 0.479 5.223 4.740 0.006 0.000 0.291 1067 N C -1.295 174.115 175.510 -0.167 0.000 1.024 1067 N CA -0.684 52.339 53.050 -0.046 0.000 0.873 1067 N CB 2.372 40.835 38.487 -0.040 0.000 1.206 1067 N HN 0.545 nan 8.380 nan 0.000 0.486 1068 V N 2.175 121.829 119.914 -0.433 0.000 2.385 1068 V HA 0.226 4.350 4.120 0.006 0.000 0.269 1068 V C 0.310 176.150 176.094 -0.424 0.000 1.043 1068 V CA -0.445 61.478 62.300 -0.628 0.000 0.906 1068 V CB 0.454 31.554 31.823 -1.204 0.000 0.995 1068 V HN 0.536 nan 8.190 nan 0.000 0.467 1069 E N 4.082 124.082 120.200 -0.332 0.000 2.204 1069 E HA 0.603 4.956 4.350 0.006 0.000 0.276 1069 E C -1.319 175.086 176.600 -0.326 0.000 0.974 1069 E CA -0.398 55.904 56.400 -0.164 0.000 0.815 1069 E CB 1.817 31.455 29.700 -0.104 0.000 1.119 1069 E HN 0.501 nan 8.360 nan 0.000 0.393 1070 F N 0.756 120.701 119.950 -0.009 0.000 2.538 1070 F HA 0.164 4.698 4.527 0.011 0.000 0.325 1070 F C 0.417 176.245 175.800 0.045 0.000 1.066 1070 F CA -1.075 56.942 58.000 0.028 0.000 0.946 1070 F CB 1.181 40.194 39.000 0.022 0.000 1.199 1070 F HN 0.301 nan 8.300 nan 0.000 0.473 1071 D N 2.000 122.523 120.400 0.205 0.000 2.363 1071 D HA 0.022 4.666 4.640 0.006 0.000 0.263 1071 D C -0.061 176.362 176.300 0.204 0.000 1.258 1071 D CA 0.156 54.255 54.000 0.165 0.000 0.907 1071 D CB 0.405 41.278 40.800 0.121 0.000 1.107 1071 D HN 0.562 nan 8.370 nan 0.000 0.495 1072 D N 0.908 121.441 120.400 0.221 0.000 2.593 1072 D HA -0.048 4.596 4.640 0.006 0.000 0.241 1072 D C 0.850 177.321 176.300 0.285 0.000 1.257 1072 D CA -0.263 53.895 54.000 0.264 0.000 0.828 1072 D CB -0.395 40.666 40.800 0.436 0.000 1.049 1072 D HN 0.183 nan 8.370 nan 0.000 0.490 1073 S N -0.569 115.249 115.700 0.196 0.000 2.607 1073 S HA 0.003 4.476 4.470 0.006 0.000 0.224 1073 S C 0.603 175.281 174.600 0.130 0.000 0.969 1073 S CA -0.030 58.270 58.200 0.166 0.000 0.927 1073 S CB -0.369 62.901 63.200 0.117 0.000 0.772 1073 S HN 0.485 nan 8.310 nan 0.000 0.533 1074 Q N -0.774 119.088 119.800 0.103 0.000 2.685 1074 Q HA 0.387 4.731 4.340 0.006 0.000 0.301 1074 Q C -1.915 174.097 176.000 0.020 0.000 0.924 1074 Q CA -1.062 54.776 55.803 0.058 0.000 0.755 1074 Q CB 0.033 28.800 28.738 0.049 0.000 1.470 1074 Q HN -0.119 nan 8.270 nan 0.000 0.434 1075 D N 0.993 121.388 120.400 -0.008 0.000 2.848 1075 D HA 0.065 4.709 4.640 0.006 0.000 0.232 1075 D C 0.184 176.484 176.300 -0.001 0.000 1.107 1075 D CA 0.453 54.432 54.000 -0.035 0.000 1.020 1075 D CB 0.170 40.943 40.800 -0.045 0.000 1.148 1075 D HN 0.338 nan 8.370 nan 0.000 0.453 1076 K N 0.369 120.783 120.400 0.024 0.000 1.986 1076 K HA 0.072 4.395 4.320 0.006 0.000 0.215 1076 K C 0.939 177.574 176.600 0.059 0.000 1.033 1076 K CA 0.593 56.908 56.287 0.048 0.000 0.962 1076 K CB 0.052 32.596 32.500 0.074 0.000 0.755 1076 K HN 0.098 nan 8.250 nan 0.000 0.444 1077 A N 2.110 124.969 122.820 0.065 0.000 2.279 1077 A HA 0.424 4.748 4.320 0.006 0.000 0.306 1077 A C -0.282 177.401 177.584 0.164 0.000 1.300 1077 A CA -0.553 51.566 52.037 0.137 0.000 0.925 1077 A CB -0.051 18.918 19.000 -0.052 0.000 1.152 1077 A HN 0.208 nan 8.150 nan 0.000 0.544 1078 V N 0.855 120.878 119.914 0.182 0.000 3.040 1078 V HA 0.841 4.964 4.120 0.006 0.000 0.312 1078 V C -0.896 175.208 176.094 0.017 0.000 1.115 1078 V CA -1.086 61.275 62.300 0.102 0.000 0.998 1078 V CB 1.671 33.492 31.823 -0.003 0.000 1.042 1078 V HN 0.799 nan 8.190 nan 0.000 0.433 1079 L N 2.692 123.867 121.223 -0.080 0.000 2.322 1079 L HA 0.808 5.151 4.340 0.006 0.000 0.281 1079 L C -0.261 176.501 176.870 -0.181 0.000 1.014 1079 L CA 0.103 54.768 54.840 -0.291 0.000 0.815 1079 L CB 1.267 42.899 42.059 -0.712 0.000 1.247 1079 L HN 0.947 nan 8.230 nan 0.000 0.421 1080 K N 3.028 123.319 120.400 -0.182 0.000 2.495 1080 K HA 0.882 5.206 4.320 0.006 0.000 0.268 1080 K C -0.242 176.273 176.600 -0.141 0.000 1.008 1080 K CA -0.645 55.574 56.287 -0.114 0.000 0.882 1080 K CB 1.718 34.175 32.500 -0.072 0.000 1.443 1080 K HN 0.865 nan 8.250 nan 0.000 0.447 1081 G N 0.048 108.792 108.800 -0.093 0.000 2.642 1081 G HA2 0.075 4.038 3.960 0.006 0.000 0.231 1081 G HA3 0.075 4.038 3.960 0.006 0.000 0.231 1081 G C 0.500 175.337 174.900 -0.106 0.000 1.338 1081 G CA 0.061 45.115 45.100 -0.078 0.000 0.883 1081 G HN 1.331 nan 8.290 nan 0.000 0.570 1082 G N -0.756 108.017 108.800 -0.045 0.000 2.583 1082 G HA2 -0.075 3.889 3.960 0.006 0.000 0.292 1082 G HA3 -0.075 3.889 3.960 0.006 0.000 0.292 1082 G C -0.328 174.584 174.900 0.019 0.000 1.203 1082 G CA 1.746 46.851 45.100 0.009 0.000 0.987 1082 G HN 1.575 nan 8.290 nan 0.000 0.554 1083 P HA 0.224 nan 4.420 nan 0.000 0.249 1083 P C 0.741 178.014 177.300 -0.045 0.000 1.229 1083 P CA 0.352 63.450 63.100 -0.004 0.000 0.788 1083 P CB -0.006 31.701 31.700 0.012 0.000 1.072 1084 L N 0.825 121.990 121.223 -0.097 0.000 2.371 1084 L HA 0.299 4.642 4.340 0.006 0.000 0.272 1084 L C 0.614 177.501 176.870 0.028 0.000 1.124 1084 L CA -0.520 54.279 54.840 -0.068 0.000 0.816 1084 L CB 0.197 42.140 42.059 -0.193 0.000 1.129 1084 L HN -0.171 nan 8.230 nan 0.000 0.448 1085 D N 2.283 122.741 120.400 0.097 0.000 2.317 1085 D HA 0.538 5.182 4.640 0.006 0.000 0.234 1085 D C 0.403 176.758 176.300 0.091 0.000 1.112 1085 D CA 0.818 54.861 54.000 0.071 0.000 0.840 1085 D CB 1.106 41.935 40.800 0.049 0.000 1.078 1085 D HN 0.734 nan 8.370 nan 0.000 0.486 1086 G N 2.979 111.798 108.800 0.032 0.000 2.527 1086 G HA2 -0.115 3.849 3.960 0.006 0.000 0.227 1086 G HA3 -0.115 3.849 3.960 0.006 0.000 0.227 1086 G C -0.553 174.356 174.900 0.015 0.000 1.291 1086 G CA -0.166 44.918 45.100 -0.027 0.000 0.904 1086 G HN 0.674 nan 8.290 nan 0.000 0.577 1087 T N 0.686 115.185 114.554 -0.092 0.000 2.807 1087 T HA 0.630 4.983 4.350 0.006 0.000 0.279 1087 T C -1.333 173.252 174.700 -0.192 0.000 0.993 1087 T CA -0.074 61.980 62.100 -0.077 0.000 0.970 1087 T CB 1.377 70.169 68.868 -0.128 0.000 0.950 1087 T HN 0.529 nan 8.240 nan 0.000 0.441 1088 Y N 1.575 121.763 120.300 -0.186 0.000 2.331 1088 Y HA 0.497 5.049 4.550 0.005 0.000 0.334 1088 Y C 0.578 176.364 175.900 -0.189 0.000 0.960 1088 Y CA -1.081 56.902 58.100 -0.195 0.000 1.130 1088 Y CB 1.355 39.733 38.460 -0.137 0.000 1.164 1088 Y HN 0.391 nan 8.280 nan 0.000 0.458 1089 R N 2.828 123.140 120.500 -0.312 0.000 2.254 1089 R HA 0.366 4.710 4.340 0.006 0.000 0.318 1089 R C -0.850 175.366 176.300 -0.140 0.000 1.031 1089 R CA -0.974 54.928 56.100 -0.330 0.000 0.905 1089 R CB 0.650 30.486 30.300 -0.772 0.000 1.050 1089 R HN 0.663 nan 8.270 nan 0.000 0.456 1090 L N 5.443 126.652 121.223 -0.023 0.000 2.513 1090 L HA 0.038 4.381 4.340 0.006 0.000 0.272 1090 L C 0.529 177.333 176.870 -0.109 0.000 1.187 1090 L CA 0.954 55.631 54.840 -0.272 0.000 0.895 1090 L CB 0.575 42.326 42.059 -0.513 0.000 1.147 1090 L HN 0.826 nan 8.230 nan 0.000 0.483 1091 I N 2.510 123.081 120.570 0.002 0.000 3.718 1091 I HA 0.181 4.355 4.170 0.006 0.000 0.297 1091 I C -0.270 175.967 176.117 0.200 0.000 1.220 1091 I CA 0.034 61.448 61.300 0.191 0.000 1.381 1091 I CB 0.269 38.448 38.000 0.299 0.000 1.238 1091 I HN 0.888 nan 8.210 nan 0.000 0.448 1092 Q N 0.356 120.233 119.800 0.129 0.000 2.702 1092 Q HA 0.398 4.741 4.340 0.006 0.000 0.289 1092 Q C -1.249 174.859 176.000 0.180 0.000 0.923 1092 Q CA -0.827 55.095 55.803 0.198 0.000 0.787 1092 Q CB 1.310 30.099 28.738 0.085 0.000 1.476 1092 Q HN 0.156 nan 8.270 nan 0.000 0.402 1093 F N -1.430 118.626 119.950 0.178 0.000 2.620 1093 F HA 0.932 5.444 4.527 -0.025 0.000 0.320 1093 F C -0.753 175.044 175.800 -0.005 0.000 1.069 1093 F CA -0.648 57.350 58.000 -0.003 0.000 0.953 1093 F CB 1.939 40.890 39.000 -0.083 0.000 1.322 1093 F HN 0.884 nan 8.300 nan 0.000 0.479 1094 H N -0.927 118.193 119.070 0.083 0.000 2.948 1094 H HA 0.600 5.158 4.556 0.004 0.000 0.315 1094 H C -2.314 172.814 175.328 -0.334 0.000 1.360 1094 H CA -1.154 54.795 56.048 -0.165 0.000 1.125 1094 H CB 1.545 31.219 29.762 -0.147 0.000 1.844 1094 H HN 0.641 nan 8.280 nan 0.000 0.529 1095 F N -0.098 119.781 119.950 -0.118 0.000 2.598 1095 F HA 0.500 5.022 4.527 -0.009 0.000 0.327 1095 F C 0.302 176.116 175.800 0.023 0.000 1.057 1095 F CA -0.715 57.320 58.000 0.059 0.000 0.957 1095 F CB 1.623 40.787 39.000 0.274 0.000 1.278 1095 F HN 0.409 nan 8.300 nan 0.000 0.484 1096 H N -0.074 119.307 119.070 0.518 0.000 2.538 1096 H HA 0.409 4.970 4.556 0.009 0.000 0.353 1096 H C -1.440 174.204 175.328 0.525 0.000 1.109 1096 H CA -0.914 55.334 56.048 0.333 0.000 1.192 1096 H CB 2.170 32.083 29.762 0.251 0.000 1.555 1096 H HN 0.839 nan 8.280 nan 0.000 0.518 1097 W N 1.239 122.777 121.300 0.396 0.000 2.988 1097 W HA 0.655 5.324 4.660 0.016 0.000 0.355 1097 W C -0.913 175.801 176.519 0.324 0.000 1.233 1097 W CA -1.367 56.169 57.345 0.318 0.000 1.176 1097 W CB 0.504 30.171 29.460 0.346 0.000 1.477 1097 W HN 0.702 nan 8.180 nan 0.000 0.582 1098 G N -0.116 108.962 108.800 0.464 0.000 2.521 1098 G HA2 0.419 4.382 3.960 0.006 0.000 0.323 1098 G HA3 0.419 4.382 3.960 0.006 0.000 0.323 1098 G C 0.362 175.486 174.900 0.373 0.000 1.211 1098 G CA -0.391 44.922 45.100 0.356 0.000 0.979 1098 G HN 0.927 nan 8.290 nan 0.000 0.490 1099 S N -1.174 114.702 115.700 0.293 0.000 2.461 1099 S HA 0.228 4.702 4.470 0.006 0.000 0.228 1099 S C 0.778 175.482 174.600 0.174 0.000 1.005 1099 S CA 0.276 58.614 58.200 0.229 0.000 0.942 1099 S CB -0.217 63.099 63.200 0.193 0.000 0.776 1099 S HN 0.323 nan 8.310 nan 0.000 0.514 1100 L N 0.239 121.556 121.223 0.157 0.000 2.403 1100 L HA 0.442 4.786 4.340 0.006 0.000 0.253 1100 L C -0.219 176.699 176.870 0.080 0.000 1.045 1100 L CA -0.840 54.060 54.840 0.101 0.000 0.845 1100 L CB 1.683 43.791 42.059 0.082 0.000 1.447 1100 L HN -0.167 nan 8.230 nan 0.000 0.411 1101 D N 0.717 121.145 120.400 0.045 0.000 2.312 1101 D HA -0.042 4.602 4.640 0.006 0.000 0.211 1101 D C 1.592 177.892 176.300 0.000 0.000 0.964 1101 D CA 0.970 54.986 54.000 0.028 0.000 0.877 1101 D CB 0.163 40.969 40.800 0.010 0.000 0.924 1101 D HN 0.766 nan 8.370 nan 0.000 0.515 1102 G N 0.024 108.818 108.800 -0.009 0.000 3.026 1102 G HA2 0.017 3.981 3.960 0.006 0.000 0.208 1102 G HA3 0.017 3.981 3.960 0.006 0.000 0.208 1102 G C 0.444 175.290 174.900 -0.089 0.000 1.169 1102 G CA -0.028 45.043 45.100 -0.049 0.000 0.788 1102 G HN 0.352 nan 8.290 nan 0.000 0.533 1103 Q N -3.609 116.139 119.800 -0.086 0.000 2.630 1103 Q HA 0.609 4.952 4.340 0.006 0.000 0.295 1103 Q C 0.110 175.952 176.000 -0.264 0.000 0.944 1103 Q CA -0.528 55.123 55.803 -0.252 0.000 0.766 1103 Q CB 1.400 30.009 28.738 -0.215 0.000 1.471 1103 Q HN 0.382 nan 8.270 nan 0.000 0.416 1104 G N 0.442 108.821 108.800 -0.701 0.000 3.211 1104 G HA2 -0.164 3.799 3.960 0.006 0.000 0.202 1104 G HA3 -0.164 3.799 3.960 0.006 0.000 0.202 1104 G C 0.117 174.858 174.900 -0.265 0.000 1.035 1104 G CA 0.077 44.928 45.100 -0.414 0.000 0.846 1104 G HN 1.160 nan 8.290 nan 0.000 0.464 1105 S N 0.480 116.085 115.700 -0.157 0.000 2.600 1105 S HA 0.596 5.070 4.470 0.006 0.000 0.265 1105 S C 0.856 175.467 174.600 0.019 0.000 1.325 1105 S CA 0.678 58.944 58.200 0.109 0.000 1.002 1105 S CB 1.946 65.366 63.200 0.366 0.000 0.921 1105 S HN 0.391 nan 8.310 nan 0.000 0.554 1106 E N 0.518 120.821 120.200 0.173 0.000 2.094 1106 E HA 0.049 4.402 4.350 0.006 0.000 0.193 1106 E C -0.112 176.481 176.600 -0.011 0.000 0.950 1106 E CA 0.317 56.772 56.400 0.091 0.000 0.842 1106 E CB -0.290 29.405 29.700 -0.008 0.000 0.816 1106 E HN 0.776 nan 8.360 nan 0.000 0.465 1107 H N 1.080 120.256 119.070 0.178 0.000 2.790 1107 H HA 0.074 4.633 4.556 0.005 0.000 0.358 1107 H C 0.172 175.654 175.328 0.256 0.000 1.103 1107 H CA 0.614 56.779 56.048 0.196 0.000 1.426 1107 H CB 0.691 30.606 29.762 0.256 0.000 1.424 1107 H HN 0.071 nan 8.280 nan 0.000 0.599 1108 T N -0.934 113.734 114.554 0.190 0.000 2.930 1108 T HA 0.634 4.987 4.350 0.006 0.000 0.290 1108 T C -0.709 173.976 174.700 -0.025 0.000 1.052 1108 T CA -1.045 61.078 62.100 0.039 0.000 1.017 1108 T CB 1.344 70.186 68.868 -0.043 0.000 1.137 1108 T HN 0.274 nan 8.240 nan 0.000 0.511 1109 V N 2.138 121.984 119.914 -0.114 0.000 2.376 1109 V HA 0.332 4.456 4.120 0.006 0.000 0.287 1109 V C -0.607 175.411 176.094 -0.127 0.000 1.015 1109 V CA -0.727 61.483 62.300 -0.151 0.000 0.834 1109 V CB 0.804 32.578 31.823 -0.081 0.000 1.001 1109 V HN 1.101 nan 8.190 nan 0.000 0.428 1110 D N 5.077 125.405 120.400 -0.121 0.000 2.692 1110 D HA -0.186 4.458 4.640 0.006 0.000 0.233 1110 D C 1.070 177.327 176.300 -0.072 0.000 1.172 1110 D CA 0.937 54.897 54.000 -0.068 0.000 0.636 1110 D CB -0.407 40.379 40.800 -0.023 0.000 1.028 1110 D HN 0.823 nan 8.370 nan 0.000 0.419 1111 K N -2.790 117.559 120.400 -0.084 0.000 3.547 1111 K HA -0.267 4.056 4.320 0.006 0.000 0.309 1111 K C 0.574 177.104 176.600 -0.117 0.000 1.324 1111 K CA 1.233 57.471 56.287 -0.082 0.000 0.988 1111 K CB -1.345 31.119 32.500 -0.059 0.000 1.261 1111 K HN 0.582 nan 8.250 nan 0.000 0.444 1112 K N 2.446 122.749 120.400 -0.161 0.000 2.379 1112 K HA 0.101 4.425 4.320 0.006 0.000 0.284 1112 K C -0.387 176.037 176.600 -0.293 0.000 1.044 1112 K CA 0.146 56.281 56.287 -0.254 0.000 0.974 1112 K CB 0.485 32.772 32.500 -0.355 0.000 0.962 1112 K HN -0.014 nan 8.250 nan 0.000 0.474 1113 K N 3.751 123.976 120.400 -0.291 0.000 2.227 1113 K HA 0.157 4.480 4.320 0.006 0.000 0.280 1113 K C -0.816 175.589 176.600 -0.325 0.000 1.041 1113 K CA -0.530 55.598 56.287 -0.266 0.000 0.905 1113 K CB 0.744 33.072 32.500 -0.286 0.000 1.068 1113 K HN 0.377 nan 8.250 nan 0.000 0.470 1114 Y N 0.166 120.346 120.300 -0.201 0.000 2.340 1114 Y HA 0.149 4.703 4.550 0.007 0.000 0.327 1114 Y C 1.492 177.367 175.900 -0.042 0.000 1.321 1114 Y CA -0.147 57.892 58.100 -0.101 0.000 1.433 1114 Y CB 0.812 39.252 38.460 -0.034 0.000 1.373 1114 Y HN 0.714 nan 8.280 nan 0.000 0.538 1115 A N 0.662 123.600 122.820 0.196 0.000 2.014 1115 A HA 0.386 4.709 4.320 0.006 0.000 0.218 1115 A C 0.796 178.508 177.584 0.213 0.000 1.163 1115 A CA 1.515 53.633 52.037 0.135 0.000 0.652 1115 A CB -0.533 18.530 19.000 0.105 0.000 0.808 1115 A HN 0.751 nan 8.150 nan 0.000 0.449 1116 A N -1.659 121.338 122.820 0.295 0.000 2.586 1116 A HA 0.668 4.991 4.320 0.006 0.000 0.290 1116 A C -1.070 176.766 177.584 0.421 0.000 1.086 1116 A CA -0.295 51.982 52.037 0.400 0.000 0.665 1116 A CB 0.752 20.027 19.000 0.458 0.000 1.279 1116 A HN 0.195 nan 8.150 nan 0.000 0.423 1117 E N 0.093 120.557 120.200 0.441 0.000 2.278 1117 E HA 0.484 4.838 4.350 0.006 0.000 0.272 1117 E C -1.927 174.769 176.600 0.160 0.000 0.890 1117 E CA -0.658 55.909 56.400 0.277 0.000 0.770 1117 E CB 1.690 31.523 29.700 0.221 0.000 1.212 1117 E HN 0.761 nan 8.360 nan 0.000 0.415 1118 L N 4.786 126.034 121.223 0.041 0.000 2.292 1118 L HA 0.382 4.726 4.340 0.006 0.000 0.284 1118 L C -1.393 175.381 176.870 -0.161 0.000 1.065 1118 L CA 0.059 54.720 54.840 -0.298 0.000 0.806 1118 L CB 0.743 42.616 42.059 -0.310 0.000 1.175 1118 L HN 0.612 nan 8.230 nan 0.000 0.431 1119 H N 5.654 124.545 119.070 -0.299 0.000 2.587 1119 H HA 0.474 5.034 4.556 0.006 0.000 0.325 1119 H C -1.044 174.152 175.328 -0.221 0.000 1.012 1119 H CA -0.859 55.071 56.048 -0.197 0.000 1.213 1119 H CB 1.288 30.891 29.762 -0.265 0.000 1.431 1119 H HN 0.509 nan 8.280 nan 0.000 0.492 1120 L N 4.565 125.819 121.223 0.051 0.000 2.265 1120 L HA 0.305 4.649 4.340 0.006 0.000 0.289 1120 L C -0.470 176.356 176.870 -0.072 0.000 1.033 1120 L CA -0.722 54.123 54.840 0.008 0.000 0.814 1120 L CB 1.400 43.503 42.059 0.073 0.000 1.203 1120 L HN 0.353 nan 8.230 nan 0.000 0.423 1121 V N 2.763 122.584 119.914 -0.154 0.000 2.394 1121 V HA 0.416 4.539 4.120 0.006 0.000 0.282 1121 V C -0.601 175.387 176.094 -0.177 0.000 1.031 1121 V CA -0.655 61.622 62.300 -0.039 0.000 0.881 1121 V CB 1.020 32.931 31.823 0.147 0.000 0.982 1121 V HN 0.652 nan 8.190 nan 0.000 0.451 1122 H N 3.421 122.583 119.070 0.153 0.000 2.690 1122 H HA 0.636 5.197 4.556 0.007 0.000 0.368 1122 H C -0.790 174.767 175.328 0.382 0.000 1.150 1122 H CA -0.676 55.485 56.048 0.189 0.000 1.174 1122 H CB 1.612 31.431 29.762 0.095 0.000 1.684 1122 H HN 0.788 nan 8.280 nan 0.000 0.538 1123 W N 1.358 122.886 121.300 0.380 0.000 2.761 1123 W HA 0.441 5.103 4.660 0.003 0.000 0.340 1123 W C -0.746 175.790 176.519 0.030 0.000 1.072 1123 W CA -0.912 56.591 57.345 0.263 0.000 1.215 1123 W CB 1.003 30.616 29.460 0.254 0.000 1.420 1123 W HN 0.450 nan 8.180 nan 0.000 0.519 1124 N N 3.041 121.726 118.700 -0.024 0.000 2.438 1124 N HA 0.012 4.756 4.740 0.006 0.000 0.267 1124 N C 0.519 175.918 175.510 -0.185 0.000 1.222 1124 N CA 0.532 53.207 53.050 -0.626 0.000 0.930 1124 N CB 0.919 39.062 38.487 -0.573 0.000 1.083 1124 N HN 0.531 nan 8.380 nan 0.000 0.476 1128 Y N 1.518 121.868 120.300 0.084 0.000 2.485 1128 Y HA 0.358 4.911 4.550 0.005 0.000 0.260 1128 Y C 1.741 177.688 175.900 0.078 0.000 1.173 1128 Y CA 0.516 58.651 58.100 0.060 0.000 1.252 1128 Y CB 1.211 39.683 38.460 0.021 0.000 1.123 1128 Y HN 0.452 nan 8.280 nan 0.000 0.524 1129 G N 0.726 109.705 108.800 0.299 0.000 2.498 1129 G HA2 -0.330 3.634 3.960 0.006 0.000 0.229 1129 G HA3 -0.330 3.634 3.960 0.006 0.000 0.229 1129 G C -0.098 174.830 174.900 0.046 0.000 1.156 1129 G CA 0.572 45.799 45.100 0.212 0.000 0.680 1129 G HN 0.507 nan 8.290 nan 0.000 0.512 1130 D N -1.993 118.229 120.400 -0.297 0.000 2.599 1130 D HA 0.552 5.196 4.640 0.006 0.000 0.252 1130 D C 0.511 176.281 176.300 -0.884 0.000 1.232 1130 D CA -0.274 53.241 54.000 -0.807 0.000 0.819 1130 D CB 0.032 40.620 40.800 -0.353 0.000 1.401 1130 D HN 0.281 nan 8.370 nan 0.000 0.429 1131 F N 1.105 120.319 119.950 -1.226 0.000 2.126 1131 F HA 0.044 4.576 4.527 0.010 0.000 0.299 1131 F C 2.114 177.712 175.800 -0.337 0.000 1.096 1131 F CA 2.447 59.992 58.000 -0.759 0.000 1.255 1131 F CB -0.293 38.342 39.000 -0.608 0.000 0.997 1131 F HN 0.534 nan 8.300 nan 0.000 0.479 1132 G N 0.176 108.878 108.800 -0.164 0.000 2.432 1132 G HA2 -0.208 3.756 3.960 0.006 0.000 0.219 1132 G HA3 -0.208 3.756 3.960 0.006 0.000 0.219 1132 G C 1.756 176.531 174.900 -0.208 0.000 1.135 1132 G CA 0.561 45.578 45.100 -0.138 0.000 0.767 1132 G HN 0.195 nan 8.290 nan 0.000 0.550 1133 K N 0.764 121.043 120.400 -0.202 0.000 2.116 1133 K HA 0.157 4.480 4.320 0.006 0.000 0.203 1133 K C 2.892 179.330 176.600 -0.270 0.000 1.052 1133 K CA 0.941 57.119 56.287 -0.181 0.000 0.952 1133 K CB -0.535 31.912 32.500 -0.089 0.000 0.729 1133 K HN 0.238 nan 8.250 nan 0.000 0.446 1134 A N 1.564 124.238 122.820 -0.243 0.000 1.940 1134 A HA -0.127 4.196 4.320 0.006 0.000 0.219 1134 A C 2.031 179.406 177.584 -0.349 0.000 1.176 1134 A CA 1.837 53.742 52.037 -0.220 0.000 0.631 1134 A CB -0.698 18.294 19.000 -0.013 0.000 0.814 1134 A HN 0.171 nan 8.150 nan 0.000 0.446 1135 V N -2.868 116.776 119.914 -0.450 0.000 3.602 1135 V HA 0.090 4.214 4.120 0.006 0.000 0.289 1135 V C 0.930 176.873 176.094 -0.252 0.000 1.265 1135 V CA 1.027 63.103 62.300 -0.372 0.000 1.202 1135 V CB -0.917 30.644 31.823 -0.436 0.000 1.012 1135 V HN 0.586 nan 8.190 nan 0.000 0.431 1136 Q N 0.050 119.689 119.800 -0.268 0.000 2.219 1136 Q HA 0.311 4.654 4.340 0.006 0.000 0.209 1136 Q C -0.219 175.630 176.000 -0.252 0.000 0.854 1136 Q CA -0.063 55.610 55.803 -0.217 0.000 0.960 1136 Q CB 0.644 29.266 28.738 -0.194 0.000 1.116 1136 Q HN 0.650 nan 8.270 nan 0.000 0.500 1137 Q N 0.194 119.806 119.800 -0.313 0.000 2.365 1137 Q HA 0.248 4.592 4.340 0.006 0.000 0.269 1137 Q C -2.066 173.849 176.000 -0.142 0.000 1.061 1137 Q CA -2.185 53.426 55.803 -0.319 0.000 0.816 1137 Q CB 1.491 29.796 28.738 -0.722 0.000 1.325 1137 Q HN -0.098 nan 8.270 nan 0.000 0.446 1138 P HA -0.106 nan 4.420 nan 0.000 0.226 1138 P C 0.036 177.361 177.300 0.042 0.000 1.153 1138 P CA 1.128 64.226 63.100 -0.003 0.000 0.777 1138 P CB 0.375 32.085 31.700 0.017 0.000 0.794 1139 D N -1.494 118.962 120.400 0.094 0.000 2.696 1139 D HA 0.154 4.798 4.640 0.006 0.000 0.269 1139 D C 1.489 177.969 176.300 0.300 0.000 1.319 1139 D CA -0.580 53.534 54.000 0.190 0.000 0.826 1139 D CB -0.873 40.057 40.800 0.217 0.000 1.086 1139 D HN -0.014 nan 8.370 nan 0.000 0.481 1140 G N 0.120 109.022 108.800 0.170 0.000 2.464 1140 G HA2 0.152 4.116 3.960 0.006 0.000 0.217 1140 G HA3 0.152 4.116 3.960 0.006 0.000 0.217 1140 G C 0.587 175.659 174.900 0.285 0.000 1.138 1140 G CA 0.298 45.514 45.100 0.195 0.000 0.793 1140 G HN 0.303 nan 8.290 nan 0.000 0.539 1141 L N -0.504 120.871 121.223 0.252 0.000 2.350 1141 L HA 0.753 5.096 4.340 0.006 0.000 0.260 1141 L C -0.744 176.178 176.870 0.086 0.000 1.015 1141 L CA -1.186 53.806 54.840 0.254 0.000 0.821 1141 L CB 2.508 44.603 42.059 0.061 0.000 1.370 1141 L HN 0.011 nan 8.230 nan 0.000 0.416 1142 A N 1.728 124.532 122.820 -0.026 0.000 2.359 1142 A HA 0.780 5.104 4.320 0.006 0.000 0.303 1142 A C -1.219 176.223 177.584 -0.237 0.000 1.066 1142 A CA -0.456 51.349 52.037 -0.387 0.000 0.730 1142 A CB 1.697 20.201 19.000 -0.827 0.000 1.211 1142 A HN 0.334 nan 8.150 nan 0.000 0.439 1143 V N 3.219 122.818 119.914 -0.526 0.000 2.448 1143 V HA 0.394 4.517 4.120 0.006 0.000 0.295 1143 V C -0.665 175.235 176.094 -0.323 0.000 1.025 1143 V CA -0.532 61.468 62.300 -0.500 0.000 0.859 1143 V CB 1.466 32.616 31.823 -1.121 0.000 0.988 1143 V HN 0.818 nan 8.190 nan 0.000 0.431 1144 L N 5.209 126.406 121.223 -0.043 0.000 2.261 1144 L HA 0.783 5.127 4.340 0.006 0.000 0.289 1144 L C 0.565 177.508 176.870 0.123 0.000 1.059 1144 L CA 0.371 55.221 54.840 0.017 0.000 0.816 1144 L CB 0.690 42.785 42.059 0.059 0.000 1.191 1144 L HN 0.709 nan 8.230 nan 0.000 0.431 1145 G N 6.461 115.363 108.800 0.170 0.000 2.343 1145 G HA2 0.645 4.608 3.960 0.006 0.000 0.319 1145 G HA3 0.645 4.608 3.960 0.006 0.000 0.319 1145 G C -0.921 173.937 174.900 -0.069 0.000 1.126 1145 G CA -0.439 44.786 45.100 0.209 0.000 0.889 1145 G HN 0.591 nan 8.290 nan 0.000 0.457 1146 I N 1.735 122.236 120.570 -0.114 0.000 2.512 1146 I HA 0.283 4.456 4.170 0.006 0.000 0.287 1146 I C -0.837 175.169 176.117 -0.185 0.000 1.069 1146 I CA -0.665 60.535 61.300 -0.167 0.000 1.056 1146 I CB 2.083 40.060 38.000 -0.039 0.000 1.229 1146 I HN 0.248 nan 8.210 nan 0.000 0.429 1147 F N 5.821 125.725 119.950 -0.076 0.000 2.418 1147 F HA 0.346 4.876 4.527 0.006 0.000 0.341 1147 F C 0.035 175.773 175.800 -0.102 0.000 1.120 1147 F CA -0.339 57.526 58.000 -0.226 0.000 1.232 1147 F CB 0.480 38.929 39.000 -0.917 0.000 1.175 1147 F HN 0.168 nan 8.300 nan 0.000 0.569 1148 L N 3.399 124.762 121.223 0.234 0.000 2.313 1148 L HA 0.435 4.779 4.340 0.006 0.000 0.283 1148 L C -0.270 176.755 176.870 0.257 0.000 1.013 1148 L CA -0.629 54.338 54.840 0.212 0.000 0.816 1148 L CB 1.568 43.759 42.059 0.220 0.000 1.236 1148 L HN 0.604 nan 8.230 nan 0.000 0.419 1149 K N 2.024 122.553 120.400 0.216 0.000 2.281 1149 K HA 0.796 5.120 4.320 0.006 0.000 0.242 1149 K C -1.200 175.454 176.600 0.091 0.000 0.971 1149 K CA -0.920 55.489 56.287 0.202 0.000 0.834 1149 K CB 2.034 34.674 32.500 0.232 0.000 1.181 1149 K HN 0.162 nan 8.250 nan 0.000 0.435 1150 V N 1.820 121.766 119.914 0.054 0.000 2.406 1150 V HA 0.479 4.603 4.120 0.006 0.000 0.272 1150 V C 0.484 176.584 176.094 0.012 0.000 1.043 1150 V CA 0.648 62.953 62.300 0.010 0.000 0.915 1150 V CB 0.380 32.198 31.823 -0.008 0.000 0.988 1150 V HN 1.107 nan 8.190 nan 0.000 0.466 1151 G N 3.667 112.470 108.800 0.004 0.000 3.218 1151 G HA2 0.248 4.212 3.960 0.006 0.000 0.143 1151 G HA3 0.248 4.212 3.960 0.006 0.000 0.143 1151 G C -0.023 174.876 174.900 -0.001 0.000 1.220 1151 G CA 0.304 45.407 45.100 0.005 0.000 1.382 1151 G HN 0.808 nan 8.290 nan 0.000 0.682 1152 S N 0.727 116.430 115.700 0.006 0.000 2.576 1152 S HA 0.628 5.101 4.470 0.006 0.000 0.276 1152 S C 0.610 175.210 174.600 0.001 0.000 1.339 1152 S CA 0.466 58.668 58.200 0.004 0.000 1.039 1152 S CB 1.239 64.445 63.200 0.009 0.000 0.902 1152 S HN 1.758 nan 8.310 nan 0.000 0.516 1153 A N 1.570 124.388 122.820 -0.003 0.000 2.466 1153 A HA 0.408 4.731 4.320 0.006 0.000 0.238 1153 A C 0.341 177.933 177.584 0.014 0.000 1.074 1153 A CA -0.301 51.733 52.037 -0.004 0.000 0.774 1153 A CB -0.100 18.899 19.000 -0.002 0.000 1.015 1153 A HN 0.831 nan 8.150 nan 0.000 0.498 1154 K N 2.602 123.016 120.400 0.022 0.000 2.292 1154 K HA 0.460 4.784 4.320 0.006 0.000 0.270 1154 K C -2.312 174.329 176.600 0.069 0.000 1.062 1154 K CA -2.054 54.264 56.287 0.052 0.000 0.916 1154 K CB 1.158 33.701 32.500 0.072 0.000 1.166 1154 K HN 0.286 nan 8.250 nan 0.000 0.458 1155 P HA -0.105 nan 4.420 nan 0.000 0.215 1155 P C 0.916 178.282 177.300 0.110 0.000 1.153 1155 P CA 1.171 64.313 63.100 0.069 0.000 0.853 1155 P CB 0.221 31.950 31.700 0.048 0.000 0.788 1156 G N -0.577 108.293 108.800 0.118 0.000 2.527 1156 G HA2 -0.216 3.747 3.960 0.006 0.000 0.219 1156 G HA3 -0.216 3.747 3.960 0.006 0.000 0.219 1156 G C 1.295 176.397 174.900 0.336 0.000 1.117 1156 G CA 0.315 45.516 45.100 0.169 0.000 0.759 1156 G HN 0.244 nan 8.290 nan 0.000 0.556 1157 L N -0.515 120.876 121.223 0.281 0.000 2.477 1157 L HA 0.318 4.662 4.340 0.006 0.000 0.220 1157 L C 2.438 179.466 176.870 0.264 0.000 1.106 1157 L CA 0.929 55.965 54.840 0.327 0.000 0.851 1157 L CB 0.089 42.282 42.059 0.223 0.000 0.994 1157 L HN 0.153 nan 8.230 nan 0.000 0.462 1158 Q N 0.268 120.187 119.800 0.200 0.000 2.170 1158 Q HA -0.216 4.127 4.340 0.006 0.000 0.203 1158 Q C 2.047 178.148 176.000 0.169 0.000 0.976 1158 Q CA 1.785 57.670 55.803 0.137 0.000 0.858 1158 Q CB -0.040 28.757 28.738 0.098 0.000 0.907 1158 Q HN 0.441 nan 8.270 nan 0.000 0.433 1159 K N -1.225 119.336 120.400 0.268 0.000 2.147 1159 K HA -0.075 4.249 4.320 0.006 0.000 0.205 1159 K C 1.900 178.700 176.600 0.332 0.000 1.049 1159 K CA 1.217 57.678 56.287 0.289 0.000 0.936 1159 K CB -0.054 32.654 32.500 0.347 0.000 0.722 1159 K HN 0.035 nan 8.250 nan 0.000 0.446 1160 V N 0.451 120.535 119.914 0.282 0.000 2.295 1160 V HA -0.224 3.899 4.120 0.006 0.000 0.246 1160 V C 2.127 178.148 176.094 -0.121 0.000 1.049 1160 V CA 1.489 63.793 62.300 0.006 0.000 1.024 1160 V CB -0.337 31.506 31.823 0.033 0.000 0.648 1160 V HN 0.085 nan 8.190 nan 0.000 0.447 1161 V N 0.242 120.157 119.914 0.001 0.000 2.392 1161 V HA -0.262 3.861 4.120 0.006 0.000 0.249 1161 V C 2.137 178.188 176.094 -0.071 0.000 1.059 1161 V CA 2.177 64.454 62.300 -0.039 0.000 1.051 1161 V CB -0.629 31.201 31.823 0.012 0.000 0.658 1161 V HN 0.576 nan 8.190 nan 0.000 0.455 1162 D N -0.934 119.459 120.400 -0.011 0.000 2.347 1162 D HA -0.048 4.596 4.640 0.006 0.000 0.215 1162 D C 1.791 178.073 176.300 -0.031 0.000 0.976 1162 D CA 0.711 54.705 54.000 -0.010 0.000 0.884 1162 D CB 0.433 41.252 40.800 0.030 0.000 0.915 1162 D HN 0.362 nan 8.370 nan 0.000 0.526 1163 V N 0.460 120.339 119.914 -0.058 0.000 3.608 1163 V HA 0.029 4.153 4.120 0.006 0.000 0.269 1163 V C 1.998 177.973 176.094 -0.198 0.000 1.245 1163 V CA 0.306 62.555 62.300 -0.086 0.000 1.138 1163 V CB -0.090 31.714 31.823 -0.031 0.000 0.841 1163 V HN 0.120 nan 8.190 nan 0.000 0.451 1164 L N 0.989 122.048 121.223 -0.274 0.000 2.131 1164 L HA -0.162 4.182 4.340 0.006 0.000 0.210 1164 L C 2.169 178.923 176.870 -0.194 0.000 1.092 1164 L CA 2.089 56.731 54.840 -0.330 0.000 0.759 1164 L CB -0.772 41.057 42.059 -0.383 0.000 0.903 1164 L HN 0.551 nan 8.230 nan 0.000 0.435 1165 D N -1.235 119.088 120.400 -0.128 0.000 2.350 1165 D HA -0.158 4.485 4.640 0.006 0.000 0.216 1165 D C 1.922 178.176 176.300 -0.078 0.000 0.968 1165 D CA 0.954 54.902 54.000 -0.087 0.000 0.894 1165 D CB -0.169 40.596 40.800 -0.059 0.000 0.909 1165 D HN 0.305 nan 8.370 nan 0.000 0.520 1166 S N 0.260 115.907 115.700 -0.089 0.000 2.548 1166 S HA 0.028 4.502 4.470 0.006 0.000 0.215 1166 S C 1.199 175.751 174.600 -0.080 0.000 0.976 1166 S CA -0.316 57.843 58.200 -0.070 0.000 0.908 1166 S CB -0.747 62.420 63.200 -0.056 0.000 0.781 1166 S HN 0.561 nan 8.310 nan 0.000 0.519 1167 I N -2.193 118.310 120.570 -0.111 0.000 3.061 1167 I HA 0.514 4.687 4.170 0.006 0.000 0.341 1167 I C 0.968 177.031 176.117 -0.090 0.000 1.457 1167 I CA -0.721 60.516 61.300 -0.105 0.000 0.921 1167 I CB 0.523 38.438 38.000 -0.142 0.000 1.845 1167 I HN -0.058 nan 8.210 nan 0.000 0.535 1168 K N 1.595 121.953 120.400 -0.070 0.000 2.097 1168 K HA -0.028 4.295 4.320 0.006 0.000 0.205 1168 K C 0.667 177.247 176.600 -0.033 0.000 1.050 1168 K CA 1.786 58.040 56.287 -0.055 0.000 0.938 1168 K CB 0.135 32.610 32.500 -0.042 0.000 0.718 1168 K HN 0.697 nan 8.250 nan 0.000 0.442 1169 T N -1.451 113.086 114.554 -0.028 0.000 2.950 1169 T HA 0.238 4.592 4.350 0.006 0.000 0.288 1169 T C -0.575 174.114 174.700 -0.018 0.000 1.035 1169 T CA -1.072 61.019 62.100 -0.015 0.000 1.028 1169 T CB 1.992 70.853 68.868 -0.012 0.000 1.109 1169 T HN 0.077 nan 8.240 nan 0.000 0.514 1170 K N 0.205 120.596 120.400 -0.015 0.000 2.491 1170 K HA 0.306 4.629 4.320 0.006 0.000 0.279 1170 K C 1.362 177.941 176.600 -0.035 0.000 1.026 1170 K CA 1.242 57.510 56.287 -0.033 0.000 1.070 1170 K CB -0.700 31.771 32.500 -0.049 0.000 0.887 1170 K HN 1.144 nan 8.250 nan 0.000 0.481 1171 G N 3.185 111.962 108.800 -0.037 0.000 2.213 1171 G HA2 -0.244 3.719 3.960 0.006 0.000 0.236 1171 G HA3 -0.244 3.719 3.960 0.006 0.000 0.236 1171 G C -0.342 174.540 174.900 -0.031 0.000 0.991 1171 G CA 0.005 45.085 45.100 -0.033 0.000 0.629 1171 G HN 0.604 nan 8.290 nan 0.000 0.517 1172 K N 1.361 121.742 120.400 -0.033 0.000 2.270 1172 K HA 0.547 4.870 4.320 0.006 0.000 0.276 1172 K C 0.422 176.994 176.600 -0.046 0.000 1.023 1172 K CA 0.577 56.841 56.287 -0.038 0.000 0.955 1172 K CB 1.279 33.754 32.500 -0.042 0.000 0.975 1172 K HN 0.532 nan 8.250 nan 0.000 0.471 1173 S N 0.176 115.848 115.700 -0.046 0.000 2.661 1173 S HA 0.858 5.332 4.470 0.006 0.000 0.285 1173 S C -1.238 173.332 174.600 -0.049 0.000 1.138 1173 S CA -1.019 57.147 58.200 -0.055 0.000 0.855 1173 S CB 2.156 65.329 63.200 -0.046 0.000 1.136 1173 S HN 0.669 nan 8.310 nan 0.000 0.484 1174 A N 0.686 123.476 122.820 -0.050 0.000 2.574 1174 A HA 0.657 4.980 4.320 0.006 0.000 0.297 1174 A C -1.396 176.200 177.584 0.020 0.000 1.062 1174 A CA -0.838 51.188 52.037 -0.018 0.000 0.686 1174 A CB 0.839 19.827 19.000 -0.020 0.000 1.285 1174 A HN 0.792 nan 8.150 nan 0.000 0.403 1175 D N 0.307 120.727 120.400 0.034 0.000 2.525 1175 D HA 0.207 4.850 4.640 0.006 0.000 0.235 1175 D C -0.962 175.428 176.300 0.150 0.000 1.137 1175 D CA 1.555 55.587 54.000 0.052 0.000 0.868 1175 D CB 0.345 41.158 40.800 0.021 0.000 1.180 1175 D HN 0.372 nan 8.370 nan 0.000 0.465 1176 F N 1.467 121.363 119.950 -0.090 0.000 2.706 1176 F HA 0.046 4.723 4.527 0.249 0.000 0.365 1176 F C 0.018 175.771 175.800 -0.078 0.000 1.469 1176 F CA -0.506 57.436 58.000 -0.096 0.000 1.110 1176 F CB 0.348 39.250 39.000 -0.164 0.000 1.893 1176 F HN 0.095 nan 8.300 nan 0.000 0.573 1177 T N -1.860 112.605 114.554 -0.148 0.000 2.882 1177 T HA 0.316 4.669 4.350 0.006 0.000 0.287 1177 T C 0.584 175.188 174.700 -0.160 0.000 1.014 1177 T CA 0.049 62.075 62.100 -0.124 0.000 1.049 1177 T CB 1.107 69.934 68.868 -0.067 0.000 1.001 1177 T HN 0.478 nan 8.240 nan 0.000 0.525 1178 N N -1.453 117.205 118.700 -0.071 0.000 2.776 1178 N HA -0.181 4.563 4.740 0.006 0.000 0.250 1178 N C -0.970 174.521 175.510 -0.031 0.000 1.112 1178 N CA 0.555 53.579 53.050 -0.044 0.000 0.733 1178 N CB -1.832 36.618 38.487 -0.060 0.000 1.097 1178 N HN 0.661 nan 8.380 nan 0.000 0.558 1179 F N 1.560 121.422 119.950 -0.147 0.000 2.411 1179 F HA 0.346 4.747 4.527 -0.209 0.000 0.350 1179 F C 0.223 176.112 175.800 0.148 0.000 1.114 1179 F CA -0.920 57.054 58.000 -0.044 0.000 1.135 1179 F CB 0.772 39.753 39.000 -0.032 0.000 1.120 1179 F HN -0.051 nan 8.300 nan 0.000 0.495 1180 D N 8.558 128.535 120.400 -0.706 0.000 2.412 1180 D HA 0.276 4.920 4.640 0.006 0.000 0.224 1180 D C -1.819 174.165 176.300 -0.526 0.000 1.093 1180 D CA -2.486 51.274 54.000 -0.400 0.000 0.850 1180 D CB 1.534 42.181 40.800 -0.256 0.000 1.046 1180 D HN 0.293 nan 8.370 nan 0.000 0.507 1181 P HA -0.033 nan 4.420 nan 0.000 0.237 1181 P C 0.990 178.324 177.300 0.057 0.000 1.178 1181 P CA 0.238 63.381 63.100 0.072 0.000 0.766 1181 P CB 0.438 32.172 31.700 0.056 0.000 0.876 1182 R N -0.070 120.469 120.500 0.064 0.000 2.193 1182 R HA -0.007 4.337 4.340 0.006 0.000 0.229 1182 R C 2.375 178.691 176.300 0.026 0.000 1.110 1182 R CA 1.226 57.381 56.100 0.093 0.000 0.988 1182 R CB -0.930 29.412 30.300 0.070 0.000 0.871 1182 R HN 0.226 nan 8.270 nan 0.000 0.458 1183 G N 0.212 108.994 108.800 -0.030 0.000 2.776 1183 G HA2 -0.076 3.888 3.960 0.006 0.000 0.209 1183 G HA3 -0.076 3.888 3.960 0.006 0.000 0.209 1183 G C 1.060 176.001 174.900 0.068 0.000 1.145 1183 G CA 0.107 45.209 45.100 0.004 0.000 0.791 1183 G HN 0.182 nan 8.290 nan 0.000 0.530 1184 L N -0.114 121.155 121.223 0.076 0.000 2.693 1184 L HA 0.390 4.733 4.340 0.006 0.000 0.235 1184 L C 0.450 177.356 176.870 0.060 0.000 1.127 1184 L CA -0.203 54.693 54.840 0.093 0.000 0.914 1184 L CB 0.190 42.281 42.059 0.053 0.000 1.193 1184 L HN 0.050 nan 8.230 nan 0.000 0.502 1185 L N 1.563 122.814 121.223 0.047 0.000 2.375 1185 L HA 0.366 4.710 4.340 0.006 0.000 0.271 1185 L C -1.905 174.978 176.870 0.021 0.000 1.107 1185 L CA -1.820 53.036 54.840 0.028 0.000 0.806 1185 L CB 0.413 42.481 42.059 0.014 0.000 1.146 1185 L HN -0.155 nan 8.230 nan 0.000 0.447 1186 P HA 0.152 nan 4.420 nan 0.000 0.277 1186 P C -0.031 177.262 177.300 -0.012 0.000 1.271 1186 P CA -0.468 62.634 63.100 0.004 0.000 0.795 1186 P CB 0.957 32.657 31.700 -0.001 0.000 1.101 1187 E N -0.574 119.617 120.200 -0.016 0.000 2.051 1187 E HA -0.075 4.278 4.350 0.006 0.000 0.192 1187 E C 0.776 177.353 176.600 -0.039 0.000 0.991 1187 E CA 1.103 57.488 56.400 -0.025 0.000 0.799 1187 E CB -0.272 29.414 29.700 -0.024 0.000 0.748 1187 E HN 0.307 nan 8.360 nan 0.000 0.449 1188 S N -0.034 115.634 115.700 -0.054 0.000 2.537 1188 S HA 0.217 4.690 4.470 0.006 0.000 0.275 1188 S C 0.520 175.078 174.600 -0.069 0.000 1.272 1188 S CA -0.462 57.693 58.200 -0.076 0.000 1.050 1188 S CB 0.585 63.713 63.200 -0.119 0.000 0.961 1188 S HN 0.139 nan 8.310 nan 0.000 0.496 1189 L N 2.966 124.159 121.223 -0.050 0.000 2.741 1189 L HA 0.266 4.609 4.340 0.006 0.000 0.237 1189 L C -0.151 176.752 176.870 0.055 0.000 1.178 1189 L CA -0.283 54.554 54.840 -0.005 0.000 0.973 1189 L CB -0.160 41.900 42.059 0.001 0.000 1.255 1189 L HN 0.508 nan 8.230 nan 0.000 0.498 1190 D N 1.475 121.828 120.400 -0.079 0.000 2.493 1190 D HA 0.130 4.774 4.640 0.006 0.000 0.240 1190 D C -0.379 175.824 176.300 -0.162 0.000 1.142 1190 D CA 0.848 54.720 54.000 -0.213 0.000 0.872 1190 D CB 0.430 40.864 40.800 -0.611 0.000 1.173 1190 D HN 0.163 nan 8.370 nan 0.000 0.467 1191 Y N -0.823 119.398 120.300 -0.131 0.000 2.655 1191 Y HA 0.651 5.205 4.550 0.006 0.000 0.336 1191 Y C -1.367 174.514 175.900 -0.031 0.000 1.154 1191 Y CA -1.480 56.563 58.100 -0.095 0.000 1.055 1191 Y CB 1.081 39.542 38.460 0.001 0.000 1.295 1191 Y HN 0.220 nan 8.280 nan 0.000 0.465 1192 W N 0.862 122.421 121.300 0.432 0.000 2.639 1192 W HA 0.626 5.289 4.660 0.005 0.000 0.347 1192 W C -0.707 176.070 176.519 0.429 0.000 1.067 1192 W CA -0.739 56.807 57.345 0.335 0.000 1.218 1192 W CB 2.317 31.938 29.460 0.268 0.000 1.393 1192 W HN 0.723 nan 8.180 nan 0.000 0.557 1193 T N 2.113 117.024 114.554 0.594 0.000 2.909 1193 T HA 0.682 5.035 4.350 0.006 0.000 0.299 1193 T C -1.673 173.293 174.700 0.444 0.000 1.073 1193 T CA -0.218 62.155 62.100 0.454 0.000 0.999 1193 T CB 1.494 70.577 68.868 0.358 0.000 1.098 1193 T HN 0.327 nan 8.240 nan 0.000 0.477 1194 Y N 1.682 122.119 120.300 0.229 0.000 2.624 1194 Y HA 0.770 5.323 4.550 0.006 0.000 0.334 1194 Y C -3.274 172.757 175.900 0.217 0.000 1.155 1194 Y CA -2.567 55.646 58.100 0.188 0.000 1.046 1194 Y CB 0.654 39.209 38.460 0.160 0.000 1.316 1194 Y HN 0.406 nan 8.280 nan 0.000 0.457 1195 P HA 0.525 nan 4.420 nan 0.000 0.286 1195 P C -0.468 176.899 177.300 0.112 0.000 1.269 1195 P CA 0.373 63.499 63.100 0.044 0.000 0.787 1195 P CB 1.918 33.684 31.700 0.110 0.000 0.920 1196 G N 1.595 110.460 108.800 0.107 0.000 2.871 1196 G HA2 0.633 4.596 3.960 0.006 0.000 0.282 1196 G HA3 0.633 4.596 3.960 0.006 0.000 0.282 1196 G C -1.049 174.024 174.900 0.290 0.000 1.212 1196 G CA -0.399 44.882 45.100 0.302 0.000 0.812 1196 G HN 0.644 nan 8.290 nan 0.000 0.547 1197 S N -1.335 114.605 115.700 0.399 0.000 2.704 1197 S HA 0.729 5.203 4.470 0.006 0.000 0.296 1197 S C -0.360 174.462 174.600 0.370 0.000 1.138 1197 S CA -0.763 57.600 58.200 0.272 0.000 0.875 1197 S CB 1.148 64.457 63.200 0.181 0.000 1.151 1197 S HN 0.656 nan 8.310 nan 0.000 0.500 1198 L N 1.542 122.883 121.223 0.196 0.000 2.483 1198 L HA 0.219 4.562 4.340 0.006 0.000 0.276 1198 L C 1.773 178.761 176.870 0.198 0.000 1.213 1198 L CA 0.091 55.052 54.840 0.202 0.000 0.843 1198 L CB 0.327 42.423 42.059 0.061 0.000 1.107 1198 L HN 1.085 nan 8.230 nan 0.000 0.487 1199 T N -3.499 111.211 114.554 0.260 0.000 3.086 1199 T HA 0.069 4.423 4.350 0.006 0.000 0.250 1199 T C 0.555 175.337 174.700 0.136 0.000 1.074 1199 T CA 0.148 62.377 62.100 0.215 0.000 0.988 1199 T CB -0.264 68.743 68.868 0.231 0.000 0.988 1199 T HN 0.745 nan 8.240 nan 0.000 0.530 1200 T N -0.884 113.592 114.554 -0.130 0.000 2.916 1200 T HA 0.642 4.996 4.350 0.006 0.000 0.292 1200 T C -3.376 170.679 174.700 -1.076 0.000 1.055 1200 T CA -2.528 59.126 62.100 -0.744 0.000 1.009 1200 T CB 1.707 70.230 68.868 -0.575 0.000 1.118 1200 T HN -0.227 nan 8.240 nan 0.000 0.497 1201 P HA 0.119 nan 4.420 nan 0.000 0.264 1201 P C -1.761 174.865 177.300 -1.123 0.000 1.179 1201 P CA -0.953 61.009 63.100 -1.897 0.000 0.763 1201 P CB 0.022 29.832 31.700 -3.151 0.000 0.806 1202 P HA 0.092 nan 4.420 nan 0.000 0.253 1202 P C 0.188 177.265 177.300 -0.373 0.000 1.281 1202 P CA 0.173 62.905 63.100 -0.612 0.000 0.792 1202 P CB -0.075 31.519 31.700 -0.177 0.000 1.193 1203 L N -2.809 118.201 121.223 -0.356 0.000 4.040 1203 L HA -0.205 4.138 4.340 0.006 0.000 0.410 1203 L C 0.289 177.133 176.870 -0.043 0.000 1.187 1203 L CA 0.077 54.820 54.840 -0.162 0.000 0.956 1203 L CB -2.262 39.719 42.059 -0.130 0.000 2.022 1203 L HN 0.091 nan 8.230 nan 0.000 0.897 1204 L N 0.832 122.024 121.223 -0.051 0.000 2.453 1204 L HA 0.042 4.385 4.340 0.006 0.000 0.272 1204 L C 1.256 178.131 176.870 0.007 0.000 1.182 1204 L CA 0.391 55.216 54.840 -0.025 0.000 0.858 1204 L CB 0.318 42.343 42.059 -0.055 0.000 1.120 1204 L HN 0.155 nan 8.230 nan 0.000 0.474 1205 E N 2.598 122.807 120.200 0.015 0.000 2.122 1205 E HA 0.118 4.471 4.350 0.006 0.000 0.288 1205 E C -0.214 176.397 176.600 0.018 0.000 1.260 1205 E CA -0.234 56.191 56.400 0.043 0.000 1.344 1205 E CB 0.148 29.878 29.700 0.050 0.000 1.337 1205 E HN 0.636 nan 8.360 nan 0.000 0.484 1206 C N 0.926 120.227 119.300 0.001 0.000 3.525 1206 C HA 0.236 4.699 4.460 0.006 0.000 0.289 1206 C C 0.404 175.374 174.990 -0.033 0.000 1.496 1206 C CA -0.474 58.525 59.018 -0.031 0.000 1.804 1206 C CB -0.111 27.578 27.740 -0.084 0.000 2.708 1206 C HN 0.238 nan 8.230 nan 0.000 0.642 1207 V N 1.451 121.335 119.914 -0.051 0.000 2.459 1207 V HA 0.405 4.529 4.120 0.006 0.000 0.295 1207 V C 0.096 176.057 176.094 -0.220 0.000 1.029 1207 V CA 0.164 62.346 62.300 -0.198 0.000 0.874 1207 V CB 1.838 33.419 31.823 -0.403 0.000 0.985 1207 V HN 0.306 nan 8.190 nan 0.000 0.438 1208 T N 4.567 118.951 114.554 -0.284 0.000 2.747 1208 T HA 0.273 4.626 4.350 0.006 0.000 0.301 1208 T C -0.482 173.963 174.700 -0.425 0.000 0.952 1208 T CA -0.017 61.919 62.100 -0.274 0.000 0.983 1208 T CB -0.057 68.664 68.868 -0.245 0.000 0.930 1208 T HN 0.549 nan 8.240 nan 0.000 0.494 1209 W N 3.688 124.768 121.300 -0.366 0.000 2.287 1209 W HA 0.538 5.201 4.660 0.004 0.000 0.313 1209 W C 0.051 176.438 176.519 -0.220 0.000 1.267 1209 W CA -0.745 56.392 57.345 -0.346 0.000 1.201 1209 W CB 0.456 29.569 29.460 -0.578 0.000 1.196 1209 W HN 0.456 nan 8.180 nan 0.000 0.536 1210 I N 4.528 125.135 120.570 0.061 0.000 2.476 1210 I HA 0.207 4.380 4.170 0.006 0.000 0.281 1210 I C -0.866 175.316 176.117 0.108 0.000 1.040 1210 I CA -0.844 60.456 61.300 0.001 0.000 1.094 1210 I CB 0.976 38.786 38.000 -0.317 0.000 1.219 1210 I HN -0.076 nan 8.210 nan 0.000 0.450 1211 V N 6.926 126.981 119.914 0.235 0.000 2.357 1211 V HA 0.389 4.512 4.120 0.006 0.000 0.284 1211 V C 0.337 176.581 176.094 0.250 0.000 1.018 1211 V CA -0.609 61.794 62.300 0.171 0.000 0.841 1211 V CB 1.489 33.388 31.823 0.127 0.000 0.991 1211 V HN 0.496 nan 8.190 nan 0.000 0.437 1212 L N 4.041 125.311 121.223 0.078 0.000 2.426 1212 L HA 0.289 4.632 4.340 0.006 0.000 0.271 1212 L C 1.666 178.592 176.870 0.092 0.000 1.169 1212 L CA -0.078 54.796 54.840 0.057 0.000 0.836 1212 L CB 0.522 42.580 42.059 -0.003 0.000 1.112 1212 L HN 0.682 nan 8.230 nan 0.000 0.465 1213 K N 1.908 122.225 120.400 -0.139 0.000 2.057 1213 K HA -0.099 4.225 4.320 0.006 0.000 0.206 1213 K C 0.689 177.308 176.600 0.031 0.000 1.050 1213 K CA 0.957 57.124 56.287 -0.200 0.000 0.935 1213 K CB 0.203 32.233 32.500 -0.785 0.000 0.715 1213 K HN 0.612 nan 8.250 nan 0.000 0.439 1214 E N 2.319 122.488 120.200 -0.053 0.000 2.223 1214 E HA 0.115 4.468 4.350 0.006 0.000 0.282 1214 E C -2.362 174.269 176.600 0.052 0.000 1.046 1214 E CA -2.553 53.844 56.400 -0.004 0.000 0.857 1214 E CB 0.897 30.567 29.700 -0.050 0.000 1.055 1214 E HN 0.135 nan 8.360 nan 0.000 0.409 1215 P HA 0.120 nan 4.420 nan 0.000 0.276 1215 P C -0.221 177.121 177.300 0.071 0.000 1.244 1215 P CA -0.225 62.916 63.100 0.068 0.000 0.801 1215 P CB 0.701 32.446 31.700 0.075 0.000 1.006 1216 I N -1.887 118.730 120.570 0.079 0.000 2.566 1216 I HA 0.480 4.653 4.170 0.006 0.000 0.303 1216 I C -0.247 175.923 176.117 0.088 0.000 0.983 1216 I CA -0.653 60.694 61.300 0.079 0.000 1.235 1216 I CB 1.332 39.384 38.000 0.087 0.000 1.386 1216 I HN 0.089 nan 8.210 nan 0.000 0.494 1217 S N 4.316 120.057 115.700 0.068 0.000 2.508 1217 S HA 0.664 5.137 4.470 0.006 0.000 0.284 1217 S C -0.108 174.512 174.600 0.034 0.000 1.192 1217 S CA -0.725 57.508 58.200 0.056 0.000 1.070 1217 S CB 1.667 64.892 63.200 0.042 0.000 1.004 1217 S HN 0.704 nan 8.310 nan 0.000 0.493 1218 V N -0.088 119.830 119.914 0.007 0.000 3.001 1218 V HA 0.897 5.021 4.120 0.006 0.000 0.314 1218 V C 0.025 176.084 176.094 -0.059 0.000 1.099 1218 V CA -1.095 61.180 62.300 -0.042 0.000 0.989 1218 V CB 1.609 33.364 31.823 -0.114 0.000 1.040 1218 V HN 0.899 nan 8.190 nan 0.000 0.434 1219 S N 1.022 116.676 115.700 -0.076 0.000 2.652 1219 S HA 0.348 4.822 4.470 0.006 0.000 0.270 1219 S C 1.240 175.780 174.600 -0.101 0.000 1.243 1219 S CA 0.348 58.508 58.200 -0.068 0.000 0.999 1219 S CB 1.240 64.409 63.200 -0.051 0.000 0.973 1219 S HN 1.183 nan 8.310 nan 0.000 0.544 1220 S N 0.689 116.346 115.700 -0.071 0.000 2.374 1220 S HA -0.177 4.297 4.470 0.006 0.000 0.227 1220 S C 1.632 176.177 174.600 -0.091 0.000 1.037 1220 S CA 1.961 60.117 58.200 -0.073 0.000 1.024 1220 S CB -0.777 62.398 63.200 -0.042 0.000 0.861 1220 S HN 0.821 nan 8.310 nan 0.000 0.456 1221 E N 0.793 120.946 120.200 -0.078 0.000 2.150 1221 E HA -0.092 4.261 4.350 0.006 0.000 0.193 1221 E C 2.337 178.866 176.600 -0.119 0.000 0.985 1221 E CA 0.971 57.324 56.400 -0.078 0.000 0.814 1221 E CB -0.129 29.539 29.700 -0.053 0.000 0.752 1221 E HN 0.597 nan 8.360 nan 0.000 0.466 1222 Q N -0.093 119.613 119.800 -0.157 0.000 2.046 1222 Q HA -0.097 4.246 4.340 0.006 0.000 0.200 1222 Q C 2.348 178.083 176.000 -0.443 0.000 0.975 1222 Q CA 1.401 57.059 55.803 -0.241 0.000 0.836 1222 Q CB -0.210 28.384 28.738 -0.240 0.000 0.896 1222 Q HN 0.227 nan 8.270 nan 0.000 0.428 1223 V N 0.814 120.436 119.914 -0.488 0.000 2.667 1223 V HA -0.161 3.963 4.120 0.006 0.000 0.252 1223 V C 1.923 177.810 176.094 -0.345 0.000 1.065 1223 V CA 1.034 62.934 62.300 -0.667 0.000 1.083 1223 V CB -0.225 31.316 31.823 -0.469 0.000 0.692 1223 V HN 0.328 nan 8.190 nan 0.000 0.468 1224 L N -0.222 120.887 121.223 -0.190 0.000 2.127 1224 L HA -0.181 4.162 4.340 0.006 0.000 0.211 1224 L C 2.656 179.489 176.870 -0.061 0.000 1.089 1224 L CA 1.827 56.616 54.840 -0.085 0.000 0.757 1224 L CB -0.485 41.540 42.059 -0.056 0.000 0.899 1224 L HN 0.302 nan 8.230 nan 0.000 0.434 1225 K N -0.927 119.421 120.400 -0.086 0.000 2.155 1225 K HA -0.102 4.222 4.320 0.006 0.000 0.203 1225 K C 2.066 178.666 176.600 0.000 0.000 1.052 1225 K CA 0.915 57.177 56.287 -0.042 0.000 0.948 1225 K CB -0.143 32.328 32.500 -0.049 0.000 0.728 1225 K HN 0.110 nan 8.250 nan 0.000 0.448 1226 F N 1.881 121.610 119.950 -0.368 0.000 2.126 1226 F HA -0.131 4.392 4.527 -0.006 0.000 0.299 1226 F C 2.003 177.641 175.800 -0.271 0.000 1.096 1226 F CA 1.220 58.858 58.000 -0.604 0.000 1.255 1226 F CB -0.575 37.639 39.000 -1.311 0.000 0.997 1226 F HN -0.037 nan 8.300 nan 0.000 0.479 1227 R N 0.112 120.663 120.500 0.086 0.000 2.323 1227 R HA -0.032 4.312 4.340 0.006 0.000 0.198 1227 R C 1.557 177.939 176.300 0.136 0.000 0.988 1227 R CA 0.363 56.608 56.100 0.242 0.000 1.041 1227 R CB -0.198 30.227 30.300 0.207 0.000 0.926 1227 R HN 0.288 nan 8.270 nan 0.000 0.476 1228 K N 0.415 120.855 120.400 0.067 0.000 2.379 1228 K HA 0.124 4.447 4.320 0.006 0.000 0.194 1228 K C 0.459 177.071 176.600 0.020 0.000 1.031 1228 K CA 0.068 56.374 56.287 0.032 0.000 1.037 1228 K CB 0.271 32.772 32.500 0.001 0.000 0.824 1228 K HN 0.081 nan 8.250 nan 0.000 0.516 1229 L N 1.597 122.842 121.223 0.037 0.000 2.479 1229 L HA -0.020 4.323 4.340 0.006 0.000 0.270 1229 L C 0.173 177.029 176.870 -0.023 0.000 1.236 1229 L CA 0.286 55.136 54.840 0.017 0.000 0.823 1229 L CB 0.157 42.270 42.059 0.089 0.000 1.098 1229 L HN 0.162 nan 8.230 nan 0.000 0.500 1230 N N -0.177 118.499 118.700 -0.040 0.000 2.314 1230 N HA 0.263 5.006 4.740 0.006 0.000 0.304 1230 N C -0.031 175.449 175.510 -0.050 0.000 1.073 1230 N CA -0.732 52.288 53.050 -0.050 0.000 0.822 1230 N CB 1.577 40.068 38.487 0.006 0.000 1.280 1230 N HN 0.359 nan 8.380 nan 0.000 0.489 1231 F N 0.469 120.438 119.950 0.032 0.000 2.259 1231 F HA -0.042 4.491 4.527 0.009 0.000 0.298 1231 F C 1.622 177.390 175.800 -0.052 0.000 1.088 1231 F CA 0.305 58.296 58.000 -0.015 0.000 1.358 1231 F CB -0.252 38.748 39.000 0.001 0.000 1.040 1231 F HN 0.489 nan 8.300 nan 0.000 0.505 1232 N N 0.623 119.419 118.700 0.160 0.000 2.408 1232 N HA 0.226 4.970 4.740 0.006 0.000 0.260 1232 N C 0.443 175.969 175.510 0.027 0.000 1.242 1232 N CA 0.128 53.221 53.050 0.070 0.000 0.959 1232 N CB 0.737 39.261 38.487 0.062 0.000 1.201 1232 N HN 0.078 nan 8.380 nan 0.000 0.511 1233 G N -0.820 107.983 108.800 0.004 0.000 2.504 1233 G HA2 0.121 4.084 3.960 0.006 0.000 0.288 1233 G HA3 0.121 4.084 3.960 0.006 0.000 0.288 1233 G C -0.351 174.546 174.900 -0.004 0.000 1.182 1233 G CA -0.563 44.532 45.100 -0.008 0.000 0.894 1233 G HN 0.749 nan 8.290 nan 0.000 0.521 1234 E N -0.553 119.642 120.200 -0.008 0.000 2.568 1234 E HA 0.244 4.598 4.350 0.006 0.000 0.262 1234 E C 1.428 178.025 176.600 -0.006 0.000 0.961 1234 E CA 1.131 57.527 56.400 -0.007 0.000 0.945 1234 E CB -0.025 29.668 29.700 -0.011 0.000 0.924 1234 E HN 1.107 nan 8.360 nan 0.000 0.467 1235 G N 3.354 112.152 108.800 -0.003 0.000 2.179 1235 G HA2 -0.294 3.670 3.960 0.006 0.000 0.260 1235 G HA3 -0.294 3.670 3.960 0.006 0.000 0.260 1235 G C -0.058 174.841 174.900 -0.001 0.000 0.977 1235 G CA 0.541 45.639 45.100 -0.003 0.000 0.641 1235 G HN 0.598 nan 8.290 nan 0.000 0.533 1236 E N 0.519 120.720 120.200 0.001 0.000 2.232 1236 E HA 0.497 4.851 4.350 0.006 0.000 0.265 1236 E C -2.504 174.104 176.600 0.013 0.000 1.001 1236 E CA -2.202 54.200 56.400 0.004 0.000 0.870 1236 E CB 0.988 30.689 29.700 0.001 0.000 1.175 1236 E HN 0.081 nan 8.360 nan 0.000 0.407 1237 P HA -0.057 nan 4.420 nan 0.000 0.265 1237 P C -0.807 176.516 177.300 0.038 0.000 1.193 1237 P CA 0.274 63.388 63.100 0.024 0.000 0.765 1237 P CB 0.371 32.086 31.700 0.025 0.000 0.823 1238 E N 2.780 123.003 120.200 0.039 0.000 2.324 1238 E HA 0.018 4.372 4.350 0.006 0.000 0.271 1238 E C -0.610 176.035 176.600 0.075 0.000 1.028 1238 E CA -0.037 56.392 56.400 0.050 0.000 0.890 1238 E CB 0.278 30.001 29.700 0.038 0.000 1.004 1238 E HN 0.369 nan 8.360 nan 0.000 0.431 1239 E N 4.959 125.224 120.200 0.108 0.000 2.186 1239 E HA 0.215 4.569 4.350 0.006 0.000 0.255 1239 E C -0.625 176.070 176.600 0.158 0.000 0.881 1239 E CA -0.501 56.005 56.400 0.176 0.000 0.752 1239 E CB 1.264 31.126 29.700 0.270 0.000 1.176 1239 E HN 0.512 nan 8.360 nan 0.000 0.421 1240 L N 3.032 124.317 121.223 0.104 0.000 2.490 1240 L HA 0.114 4.458 4.340 0.006 0.000 0.274 1240 L C 0.687 177.431 176.870 -0.210 0.000 1.201 1240 L CA 0.313 55.157 54.840 0.007 0.000 0.869 1240 L CB 0.226 42.321 42.059 0.059 0.000 1.123 1240 L HN 0.529 nan 8.230 nan 0.000 0.484 1241 M N 6.127 125.452 119.600 -0.459 0.000 2.618 1241 M HA 0.323 4.806 4.480 0.006 0.000 0.322 1241 M C -0.805 175.290 176.300 -0.342 0.000 1.471 1241 M CA -0.274 54.373 55.300 -1.089 0.000 1.450 1241 M CB -0.148 32.056 32.600 -0.661 0.000 1.444 1241 M HN 0.466 nan 8.290 nan 0.000 0.471 1242 V N 1.015 120.757 119.914 -0.287 0.000 3.114 1242 V HA 0.550 4.673 4.120 0.006 0.000 0.308 1242 V C -0.442 175.664 176.094 0.020 0.000 1.168 1242 V CA -0.984 61.297 62.300 -0.032 0.000 1.015 1242 V CB 1.952 33.879 31.823 0.174 0.000 1.050 1242 V HN 0.742 nan 8.190 nan 0.000 0.433 1243 D N 2.265 122.693 120.400 0.046 0.000 2.699 1243 D HA -0.150 4.494 4.640 0.006 0.000 0.239 1243 D C 0.215 176.366 176.300 -0.248 0.000 1.136 1243 D CA 1.372 55.466 54.000 0.156 0.000 0.668 1243 D CB -0.863 40.026 40.800 0.148 0.000 1.060 1243 D HN 1.068 nan 8.370 nan 0.000 0.429 1244 N N 0.375 118.842 118.700 -0.388 0.000 2.758 1244 N HA 0.075 4.818 4.740 0.006 0.000 0.293 1244 N C -0.105 175.069 175.510 -0.561 0.000 1.273 1244 N CA -0.566 51.841 53.050 -1.072 0.000 1.022 1244 N CB -0.401 37.652 38.487 -0.724 0.000 1.334 1244 N HN 0.415 nan 8.380 nan 0.000 0.519 1245 W N -0.568 120.575 121.300 -0.262 0.000 2.761 1245 W HA 0.547 5.209 4.660 0.004 0.000 0.340 1245 W C -0.433 176.223 176.519 0.229 0.000 1.072 1245 W CA -1.088 56.300 57.345 0.071 0.000 1.215 1245 W CB 0.733 30.229 29.460 0.060 0.000 1.420 1245 W HN -0.141 nan 8.180 nan 0.000 0.519 1246 R N 3.889 124.628 120.500 0.397 0.000 2.349 1246 R HA 0.400 4.744 4.340 0.006 0.000 0.299 1246 R C -2.080 174.374 176.300 0.256 0.000 1.027 1246 R CA -1.435 54.785 56.100 0.199 0.000 0.958 1246 R CB 1.412 31.853 30.300 0.235 0.000 1.047 1246 R HN 0.189 nan 8.270 nan 0.000 0.468 1247 P HA 0.094 nan 4.420 nan 0.000 0.277 1247 P C -1.032 176.316 177.300 0.081 0.000 1.271 1247 P CA -0.386 62.859 63.100 0.241 0.000 0.795 1247 P CB 0.535 32.319 31.700 0.139 0.000 1.101 1248 A N 1.537 124.391 122.820 0.056 0.000 2.540 1248 A HA 0.112 4.435 4.320 0.006 0.000 0.239 1248 A C 0.473 178.037 177.584 -0.032 0.000 1.061 1248 A CA 0.238 52.259 52.037 -0.027 0.000 0.758 1248 A CB -0.508 18.471 19.000 -0.036 0.000 0.991 1248 A HN 0.417 nan 8.150 nan 0.000 0.502 1249 Q N 1.023 120.794 119.800 -0.049 0.000 2.248 1249 Q HA 0.460 4.803 4.340 0.006 0.000 0.263 1249 Q C -2.510 173.467 176.000 -0.039 0.000 1.007 1249 Q CA -2.127 53.656 55.803 -0.034 0.000 0.877 1249 Q CB 0.256 28.988 28.738 -0.010 0.000 1.315 1249 Q HN 0.474 nan 8.270 nan 0.000 0.454 1250 P HA -0.023 nan 4.420 nan 0.000 0.264 1250 P C 0.495 177.780 177.300 -0.025 0.000 1.193 1250 P CA -0.052 63.032 63.100 -0.028 0.000 0.763 1250 P CB 0.456 32.145 31.700 -0.018 0.000 0.810 1251 L N 4.030 125.228 121.223 -0.042 0.000 2.201 1251 L HA -0.093 4.251 4.340 0.006 0.000 0.212 1251 L C 1.070 177.938 176.870 -0.004 0.000 1.105 1251 L CA 1.497 56.310 54.840 -0.045 0.000 0.775 1251 L CB -0.816 41.199 42.059 -0.074 0.000 0.913 1251 L HN 0.421 nan 8.230 nan 0.000 0.440 1252 K N -0.935 119.464 120.400 -0.002 0.000 1.939 1252 K HA -0.394 3.930 4.320 0.006 0.000 0.165 1252 K C 0.667 177.277 176.600 0.017 0.000 1.508 1252 K CA 1.703 57.997 56.287 0.011 0.000 0.525 1252 K CB -1.304 31.210 32.500 0.023 0.000 0.615 1252 K HN 0.403 nan 8.250 nan 0.000 0.888 1253 N N 2.254 120.971 118.700 0.029 0.000 2.878 1253 N HA 0.007 4.751 4.740 0.006 0.000 0.282 1253 N C -0.853 174.687 175.510 0.050 0.000 1.284 1253 N CA 0.096 53.166 53.050 0.034 0.000 1.053 1253 N CB 0.093 38.600 38.487 0.033 0.000 1.382 1253 N HN 0.162 nan 8.380 nan 0.000 0.529 1254 R N 0.281 120.811 120.500 0.049 0.000 2.795 1254 R HA 0.319 4.662 4.340 0.006 0.000 0.275 1254 R C -1.014 175.320 176.300 0.056 0.000 0.981 1254 R CA -0.695 55.451 56.100 0.076 0.000 0.917 1254 R CB 1.838 32.211 30.300 0.121 0.000 1.202 1254 R HN 0.279 nan 8.270 nan 0.000 0.469 1255 Q N 1.968 121.817 119.800 0.083 0.000 2.331 1255 Q HA 0.479 4.823 4.340 0.006 0.000 0.267 1255 Q C -0.663 175.404 176.000 0.111 0.000 1.006 1255 Q CA -0.520 55.325 55.803 0.070 0.000 0.818 1255 Q CB 2.344 31.119 28.738 0.061 0.000 1.276 1255 Q HN 0.400 nan 8.270 nan 0.000 0.450 1256 I N 2.531 123.152 120.570 0.085 0.000 2.353 1256 I HA 0.319 4.493 4.170 0.006 0.000 0.293 1256 I C -0.102 176.111 176.117 0.160 0.000 0.992 1256 I CA -0.844 60.543 61.300 0.145 0.000 1.268 1256 I CB 0.759 38.782 38.000 0.039 0.000 1.387 1256 I HN 0.297 nan 8.210 nan 0.000 0.478 1257 K N 4.860 125.388 120.400 0.214 0.000 2.207 1257 K HA 0.724 5.048 4.320 0.006 0.000 0.255 1257 K C -0.672 176.032 176.600 0.173 0.000 0.941 1257 K CA -0.655 55.716 56.287 0.141 0.000 0.825 1257 K CB 2.218 34.768 32.500 0.084 0.000 1.119 1257 K HN 0.655 nan 8.250 nan 0.000 0.430 1258 A N 0.901 123.729 122.820 0.013 0.000 2.305 1258 A HA 0.322 4.646 4.320 0.006 0.000 0.322 1258 A C 0.872 178.255 177.584 -0.335 0.000 1.187 1258 A CA -0.345 51.543 52.037 -0.249 0.000 0.825 1258 A CB 0.509 19.167 19.000 -0.569 0.000 1.164 1258 A HN 0.726 nan 8.150 nan 0.000 0.498 1259 S N 1.196 116.603 115.700 -0.490 0.000 2.593 1259 S HA 0.279 4.752 4.470 0.006 0.000 0.217 1259 S C 0.247 174.864 174.600 0.027 0.000 0.966 1259 S CA 0.260 58.233 58.200 -0.378 0.000 0.914 1259 S CB -0.773 61.822 63.200 -1.009 0.000 0.776 1259 S HN 0.956 nan 8.310 nan 0.000 0.523 1260 F N 0.000 119.892 119.950 -0.096 0.000 2.286 1260 F HA 0.000 4.531 4.527 0.007 0.000 0.279 1260 F CA 0.000 57.886 58.000 -0.191 0.000 1.383 1260 F CB 0.000 38.855 39.000 -0.242 0.000 1.145 1260 F HN 0.000 nan 8.300 nan 0.000 0.574