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 1i2z_1_B DATA FIRST_RESID 1002 DATA SEQUENCE GFLSGKRILV TGVASKLSIA YGIAQAMHRE GAELAFTYQN DKLKGRVEEF DATA SEQUENCE AAQLGSDIVL QCDVAEDASI DTMFAELGKV WPKFDGFVHS IGFAPGDQLD DATA SEQUENCE GDYVNAVTRE GFKIAHDISS YSFVAMAKAC RSMLNPGSAL LTLSYLGAER DATA SEQUENCE AIPNYNVMGL AKASLEANVR YMANAMGPEG VRVNAISAGP IRTLAASGIK DATA SEQUENCE DFRKMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMNE 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 1002 G HA2 0.000 nan 3.960 nan 0.000 0.244 1002 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1002 G C 0.000 174.905 174.900 0.009 0.000 0.946 1002 G CA 0.000 45.063 45.100 -0.061 0.000 0.502 1003 F N -0.576 119.378 119.950 0.006 0.000 2.802 1003 F HA 0.496 5.023 4.527 -0.000 0.000 0.300 1003 F C 1.278 177.079 175.800 0.002 0.000 1.168 1003 F CA 0.333 58.340 58.000 0.012 0.000 1.433 1003 F CB -0.089 38.934 39.000 0.038 0.000 1.115 1003 F HN 0.127 nan 8.300 nan 0.000 0.582 1004 L N -0.493 120.675 121.223 -0.091 0.000 2.858 1004 L HA 0.264 4.604 4.340 -0.000 0.000 0.251 1004 L C 0.699 177.538 176.870 -0.053 0.000 1.149 1004 L CA -0.191 54.611 54.840 -0.063 0.000 0.955 1004 L CB 0.077 42.039 42.059 -0.161 0.000 1.289 1004 L HN -0.084 nan 8.230 nan 0.000 0.542 1005 S N 0.790 116.459 115.700 -0.052 0.000 2.626 1005 S HA 0.221 4.691 4.470 -0.000 0.000 0.303 1005 S C 1.228 175.809 174.600 -0.032 0.000 1.256 1005 S CA 0.949 59.124 58.200 -0.042 0.000 1.069 1005 S CB 0.410 63.591 63.200 -0.031 0.000 0.807 1005 S HN 0.626 nan 8.310 nan 0.000 0.500 1006 G N 2.386 111.160 108.800 -0.043 0.000 2.176 1006 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.232 1006 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.232 1006 G C -0.116 174.735 174.900 -0.083 0.000 0.986 1006 G CA -0.318 44.749 45.100 -0.054 0.000 0.643 1006 G HN 0.522 nan 8.290 nan 0.000 0.522 1007 K N 0.632 120.985 120.400 -0.079 0.000 2.172 1007 K HA 0.552 4.872 4.320 -0.000 0.000 0.276 1007 K C 0.317 176.821 176.600 -0.159 0.000 1.013 1007 K CA -0.537 55.691 56.287 -0.099 0.000 0.913 1007 K CB 1.164 33.633 32.500 -0.051 0.000 1.055 1007 K HN 0.320 nan 8.250 nan 0.000 0.461 1008 R N 2.979 123.308 120.500 -0.286 0.000 2.275 1008 R HA 0.420 4.760 4.340 -0.000 0.000 0.326 1008 R C -0.268 175.885 176.300 -0.244 0.000 0.973 1008 R CA -0.572 55.146 56.100 -0.636 0.000 0.854 1008 R CB 0.771 30.194 30.300 -1.463 0.000 1.156 1008 R HN 0.369 nan 8.270 nan 0.000 0.487 1009 I N 4.018 124.658 120.570 0.116 0.000 2.441 1009 I HA 0.269 4.439 4.170 -0.000 0.000 0.295 1009 I C -0.301 176.100 176.117 0.474 0.000 0.994 1009 I CA -1.162 60.336 61.300 0.330 0.000 1.144 1009 I CB 1.706 39.809 38.000 0.172 0.000 1.314 1009 I HN 0.382 nan 8.210 nan 0.000 0.445 1010 L N 7.537 129.068 121.223 0.513 0.000 2.264 1010 L HA 0.433 4.773 4.340 -0.000 0.000 0.289 1010 L C -0.543 176.427 176.870 0.165 0.000 1.044 1010 L CA -0.188 54.812 54.840 0.268 0.000 0.807 1010 L CB 1.187 43.431 42.059 0.308 0.000 1.192 1010 L HN 0.290 nan 8.230 nan 0.000 0.425 1011 V N 4.504 124.362 119.914 -0.092 0.000 2.347 1011 V HA 0.513 4.633 4.120 -0.000 0.000 0.280 1011 V C 0.528 176.643 176.094 0.035 0.000 1.021 1011 V CA -0.347 61.933 62.300 -0.032 0.000 0.847 1011 V CB 1.131 32.855 31.823 -0.164 0.000 0.990 1011 V HN 0.907 nan 8.190 nan 0.000 0.444 1012 T N 0.741 115.355 114.554 0.101 0.000 2.897 1012 T HA 0.659 5.009 4.350 -0.000 0.000 0.278 1012 T C 1.094 175.846 174.700 0.088 0.000 0.981 1012 T CA 0.177 62.318 62.100 0.069 0.000 0.973 1012 T CB 1.530 70.408 68.868 0.015 0.000 1.092 1012 T HN 1.771 nan 8.240 nan 0.000 0.543 1013 G N -0.451 108.384 108.800 0.058 0.000 2.148 1013 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.254 1013 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.254 1013 G C 0.025 174.997 174.900 0.121 0.000 0.981 1013 G CA -0.016 45.120 45.100 0.060 0.000 0.670 1013 G HN 1.108 nan 8.290 nan 0.000 0.528 1014 V N 0.329 120.358 119.914 0.191 0.000 2.455 1014 V HA 0.615 4.735 4.120 -0.000 0.000 0.273 1014 V C 1.133 177.332 176.094 0.174 0.000 1.045 1014 V CA 0.824 63.269 62.300 0.242 0.000 0.976 1014 V CB 1.076 33.120 31.823 0.369 0.000 0.993 1014 V HN 0.878 nan 8.190 nan 0.000 0.475 1015 A N 4.040 126.942 122.820 0.137 0.000 2.141 1015 A HA 0.591 4.911 4.320 -0.000 0.000 0.201 1015 A C 0.766 178.391 177.584 0.069 0.000 1.344 1015 A CA 0.696 52.776 52.037 0.072 0.000 0.971 1015 A CB 0.463 19.485 19.000 0.038 0.000 1.035 1015 A HN 1.004 nan 8.150 nan 0.000 0.480 1016 S N -1.911 113.851 115.700 0.103 0.000 2.655 1016 S HA 0.363 4.833 4.470 -0.000 0.000 0.266 1016 S C -0.128 174.380 174.600 -0.153 0.000 1.149 1016 S CA -0.371 57.878 58.200 0.083 0.000 0.818 1016 S CB 0.571 63.770 63.200 -0.002 0.000 1.130 1016 S HN 0.059 nan 8.310 nan 0.000 0.476 1017 K N 0.084 120.246 120.400 -0.396 0.000 2.442 1017 K HA 0.140 4.460 4.320 -0.000 0.000 0.198 1017 K C 1.207 177.505 176.600 -0.504 0.000 1.042 1017 K CA 0.838 56.453 56.287 -1.121 0.000 0.958 1017 K CB -0.589 31.427 32.500 -0.806 0.000 0.766 1017 K HN 0.494 nan 8.250 nan 0.000 0.474 1018 L N 0.453 121.557 121.223 -0.197 0.000 2.446 1018 L HA 0.024 4.364 4.340 -0.000 0.000 0.219 1018 L C 0.667 177.546 176.870 0.015 0.000 1.116 1018 L CA -0.072 54.739 54.840 -0.048 0.000 0.844 1018 L CB 0.073 42.115 42.059 -0.028 0.000 0.970 1018 L HN -0.088 nan 8.230 nan 0.000 0.457 1019 S N 0.404 116.115 115.700 0.018 0.000 2.552 1019 S HA 0.047 4.517 4.470 -0.000 0.000 0.289 1019 S C 1.585 176.271 174.600 0.142 0.000 1.304 1019 S CA -0.238 58.013 58.200 0.085 0.000 1.063 1019 S CB 0.947 64.216 63.200 0.117 0.000 0.848 1019 S HN 0.148 nan 8.310 nan 0.000 0.499 1020 I N 2.189 122.825 120.570 0.111 0.000 2.286 1020 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 1020 I C 2.424 178.622 176.117 0.136 0.000 1.115 1020 I CA 1.331 62.699 61.300 0.113 0.000 1.392 1020 I CB -0.503 37.549 38.000 0.087 0.000 1.065 1020 I HN 0.775 nan 8.210 nan 0.000 0.418 1021 A N -0.392 122.516 122.820 0.148 0.000 2.172 1021 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 1021 A C 2.129 179.844 177.584 0.219 0.000 1.154 1021 A CA 1.081 53.219 52.037 0.167 0.000 0.701 1021 A CB -0.699 18.401 19.000 0.168 0.000 0.789 1021 A HN 0.555 nan 8.150 nan 0.000 0.465 1022 Y N 0.159 120.505 120.300 0.076 0.000 2.231 1022 Y HA 0.141 4.690 4.550 -0.000 0.000 0.294 1022 Y C 2.380 178.288 175.900 0.014 0.000 1.120 1022 Y CA 1.244 59.361 58.100 0.030 0.000 1.141 1022 Y CB -0.725 37.703 38.460 -0.055 0.000 1.022 1022 Y HN 0.216 nan 8.280 nan 0.000 0.523 1023 G N 0.791 109.654 108.800 0.105 0.000 2.442 1023 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 1023 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 1023 G C 1.684 176.575 174.900 -0.016 0.000 1.141 1023 G CA 1.404 46.508 45.100 0.006 0.000 0.763 1023 G HN 0.490 nan 8.290 nan 0.000 0.554 1024 I N 1.306 121.900 120.570 0.040 0.000 2.163 1024 I HA -0.148 4.022 4.170 -0.000 0.000 0.240 1024 I C 3.326 179.461 176.117 0.029 0.000 1.081 1024 I CA 0.972 62.303 61.300 0.051 0.000 1.353 1024 I CB -0.337 37.712 38.000 0.083 0.000 1.054 1024 I HN 0.234 nan 8.210 nan 0.000 0.407 1025 A N 0.333 123.174 122.820 0.035 0.000 1.892 1025 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 1025 A C 2.280 179.872 177.584 0.013 0.000 1.188 1025 A CA 1.803 53.877 52.037 0.061 0.000 0.631 1025 A CB -0.741 18.386 19.000 0.212 0.000 0.822 1025 A HN 0.495 nan 8.150 nan 0.000 0.447 1026 Q N -0.817 118.903 119.800 -0.134 0.000 2.030 1026 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 1026 Q C 2.525 178.519 176.000 -0.009 0.000 0.986 1026 Q CA 1.580 57.305 55.803 -0.130 0.000 0.843 1026 Q CB -0.440 28.133 28.738 -0.275 0.000 0.904 1026 Q HN 0.692 nan 8.270 nan 0.000 0.420 1027 A N 0.978 123.781 122.820 -0.030 0.000 1.883 1027 A HA -0.204 4.115 4.320 -0.000 0.000 0.217 1027 A C 2.100 179.648 177.584 -0.061 0.000 1.186 1027 A CA 1.591 53.612 52.037 -0.026 0.000 0.624 1027 A CB -0.569 18.436 19.000 0.008 0.000 0.822 1027 A HN 0.302 nan 8.150 nan 0.000 0.444 1028 M N -1.854 117.732 119.600 -0.023 0.000 2.159 1028 M HA -0.161 4.319 4.480 -0.000 0.000 0.263 1028 M C 2.216 178.498 176.300 -0.030 0.000 1.063 1028 M CA 2.021 57.294 55.300 -0.044 0.000 1.110 1028 M CB -0.563 32.046 32.600 0.014 0.000 1.374 1028 M HN 0.757 nan 8.290 nan 0.000 0.411 1029 H N 0.296 119.333 119.070 -0.054 0.000 2.423 1029 H HA -0.061 4.495 4.556 -0.000 0.000 0.297 1029 H C 2.117 177.408 175.328 -0.061 0.000 1.075 1029 H CA 1.643 57.674 56.048 -0.029 0.000 1.342 1029 H CB 0.006 29.773 29.762 0.008 0.000 1.395 1029 H HN 0.182 nan 8.280 nan 0.000 0.530 1030 R N 0.352 120.769 120.500 -0.138 0.000 2.075 1030 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 1030 R C 0.911 177.068 176.300 -0.239 0.000 1.126 1030 R CA 1.482 57.470 56.100 -0.187 0.000 0.963 1030 R CB 0.147 30.389 30.300 -0.097 0.000 0.858 1030 R HN 0.387 nan 8.270 nan 0.000 0.435 1031 E N -0.556 119.464 120.200 -0.301 0.000 2.445 1031 E HA 0.062 4.412 4.350 -0.000 0.000 0.189 1031 E C 0.608 177.036 176.600 -0.287 0.000 1.069 1031 E CA 0.662 56.818 56.400 -0.406 0.000 0.871 1031 E CB 0.673 29.827 29.700 -0.909 0.000 0.991 1031 E HN 0.631 nan 8.360 nan 0.000 0.481 1032 G N 1.060 109.722 108.800 -0.231 0.000 2.132 1032 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.234 1032 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.234 1032 G C 0.455 175.297 174.900 -0.096 0.000 0.989 1032 G CA 0.159 45.162 45.100 -0.161 0.000 0.676 1032 G HN 0.506 nan 8.290 nan 0.000 0.522 1033 A N -0.379 122.395 122.820 -0.077 0.000 2.304 1033 A HA 0.699 5.019 4.320 -0.000 0.000 0.271 1033 A C 0.337 177.958 177.584 0.062 0.000 1.091 1033 A CA -0.125 51.902 52.037 -0.017 0.000 0.812 1033 A CB 0.536 19.531 19.000 -0.008 0.000 1.056 1033 A HN 0.415 nan 8.150 nan 0.000 0.489 1034 E N 0.847 121.092 120.200 0.075 0.000 2.134 1034 E HA 0.451 4.801 4.350 -0.000 0.000 0.278 1034 E C -1.026 175.776 176.600 0.337 0.000 0.959 1034 E CA -0.125 56.393 56.400 0.197 0.000 0.783 1034 E CB 1.069 30.861 29.700 0.154 0.000 1.095 1034 E HN 0.530 nan 8.360 nan 0.000 0.399 1035 L N 1.846 123.272 121.223 0.338 0.000 2.352 1035 L HA 0.767 5.107 4.340 -0.000 0.000 0.269 1035 L C -0.041 176.887 176.870 0.097 0.000 1.034 1035 L CA -0.842 54.119 54.840 0.201 0.000 0.806 1035 L CB 1.499 43.506 42.059 -0.086 0.000 1.244 1035 L HN 0.498 nan 8.230 nan 0.000 0.447 1036 A N 1.437 124.101 122.820 -0.260 0.000 2.435 1036 A HA 0.889 5.209 4.320 -0.000 0.000 0.304 1036 A C -1.418 175.870 177.584 -0.495 0.000 1.064 1036 A CA -0.352 51.407 52.037 -0.463 0.000 0.727 1036 A CB 1.289 19.672 19.000 -1.028 0.000 1.284 1036 A HN 0.463 nan 8.150 nan 0.000 0.415 1037 F N -0.146 119.724 119.950 -0.133 0.000 2.611 1037 F HA 0.787 5.314 4.527 -0.000 0.000 0.324 1037 F C 0.670 176.413 175.800 -0.095 0.000 1.061 1037 F CA -0.148 57.822 58.000 -0.049 0.000 0.954 1037 F CB 2.721 41.736 39.000 0.025 0.000 1.301 1037 F HN 0.673 nan 8.300 nan 0.000 0.482 1038 T N -1.243 113.387 114.554 0.127 0.000 2.903 1038 T HA 0.724 5.074 4.350 -0.000 0.000 0.299 1038 T C -1.526 173.204 174.700 0.050 0.000 1.093 1038 T CA -0.812 61.258 62.100 -0.050 0.000 1.002 1038 T CB 1.721 70.470 68.868 -0.200 0.000 1.127 1038 T HN 0.588 nan 8.240 nan 0.000 0.488 1039 Y N -0.347 119.929 120.300 -0.040 0.000 2.499 1039 Y HA 0.602 5.152 4.550 -0.000 0.000 0.347 1039 Y C 1.293 177.156 175.900 -0.062 0.000 0.987 1039 Y CA -1.367 56.708 58.100 -0.042 0.000 1.044 1039 Y CB 1.778 40.206 38.460 -0.054 0.000 1.245 1039 Y HN 0.734 nan 8.280 nan 0.000 0.461 1040 Q N 1.684 121.515 119.800 0.051 0.000 2.083 1040 Q HA -0.074 4.266 4.340 -0.000 0.000 0.198 1040 Q C -0.650 175.351 176.000 0.001 0.000 0.969 1040 Q CA 1.828 57.612 55.803 -0.032 0.000 0.838 1040 Q CB 0.180 28.897 28.738 -0.035 0.000 0.900 1040 Q HN 0.982 nan 8.270 nan 0.000 0.436 1041 N N -1.860 116.920 118.700 0.134 0.000 3.204 1041 N HA 0.102 4.842 4.740 -0.000 0.000 0.285 1041 N C -0.558 175.061 175.510 0.181 0.000 1.536 1041 N CA -0.396 52.725 53.050 0.118 0.000 0.832 1041 N CB -0.053 38.445 38.487 0.020 0.000 1.645 1041 N HN -0.265 nan 8.380 nan 0.000 0.586 1042 D N -0.239 120.204 120.400 0.072 0.000 2.178 1042 D HA -0.141 4.498 4.640 -0.000 0.000 0.201 1042 D C 1.281 177.538 176.300 -0.073 0.000 0.980 1042 D CA 1.109 55.105 54.000 -0.007 0.000 0.842 1042 D CB 0.067 40.857 40.800 -0.016 0.000 0.948 1042 D HN 0.613 nan 8.370 nan 0.000 0.472 1043 K N 0.512 120.882 120.400 -0.049 0.000 2.103 1043 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 1043 K C 1.906 178.446 176.600 -0.100 0.000 1.048 1043 K CA 0.928 57.174 56.287 -0.069 0.000 0.930 1043 K CB 0.004 32.474 32.500 -0.049 0.000 0.716 1043 K HN 0.143 nan 8.250 nan 0.000 0.444 1044 L N 0.187 121.358 121.223 -0.087 0.000 2.463 1044 L HA 0.066 4.406 4.340 -0.000 0.000 0.219 1044 L C 2.276 178.985 176.870 -0.268 0.000 1.088 1044 L CA 0.109 54.878 54.840 -0.118 0.000 0.849 1044 L CB -0.216 41.834 42.059 -0.016 0.000 1.012 1044 L HN 0.112 nan 8.230 nan 0.000 0.468 1045 K N 1.277 121.392 120.400 -0.475 0.000 2.013 1045 K HA -0.259 4.061 4.320 -0.000 0.000 0.225 1045 K C 2.015 178.245 176.600 -0.616 0.000 1.056 1045 K CA 2.268 57.944 56.287 -1.019 0.000 0.971 1045 K CB -0.641 31.228 32.500 -1.053 0.000 0.731 1045 K HN 0.303 nan 8.250 nan 0.000 0.450 1046 G N 0.513 109.063 108.800 -0.416 0.000 2.450 1046 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.220 1046 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.220 1046 G C 1.535 176.225 174.900 -0.350 0.000 1.130 1046 G CA 1.106 46.010 45.100 -0.326 0.000 0.760 1046 G HN 0.326 nan 8.290 nan 0.000 0.557 1047 R N 0.677 120.951 120.500 -0.375 0.000 2.061 1047 R HA 0.000 4.340 4.340 -0.000 0.000 0.230 1047 R C 2.551 178.485 176.300 -0.610 0.000 1.140 1047 R CA 1.836 57.629 56.100 -0.511 0.000 0.940 1047 R CB -1.210 28.838 30.300 -0.420 0.000 0.839 1047 R HN 0.172 nan 8.270 nan 0.000 0.429 1048 V N 1.718 121.401 119.914 -0.384 0.000 2.332 1048 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 1048 V C 2.218 178.122 176.094 -0.316 0.000 1.055 1048 V CA 2.356 64.501 62.300 -0.258 0.000 1.038 1048 V CB -0.576 31.202 31.823 -0.075 0.000 0.651 1048 V HN 0.455 nan 8.190 nan 0.000 0.450 1049 E N -0.649 119.367 120.200 -0.307 0.000 2.160 1049 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 1049 E C 2.317 178.775 176.600 -0.236 0.000 0.991 1049 E CA 1.045 57.295 56.400 -0.249 0.000 0.810 1049 E CB -0.108 29.453 29.700 -0.232 0.000 0.742 1049 E HN 0.566 nan 8.360 nan 0.000 0.466 1050 E N 0.206 120.229 120.200 -0.295 0.000 2.028 1050 E HA -0.137 4.212 4.350 -0.000 0.000 0.191 1050 E C 1.911 178.454 176.600 -0.096 0.000 0.988 1050 E CA 0.843 57.102 56.400 -0.235 0.000 0.799 1050 E CB -0.043 29.437 29.700 -0.367 0.000 0.755 1050 E HN 0.178 nan 8.360 nan 0.000 0.447 1051 F N 0.898 120.732 119.950 -0.193 0.000 2.171 1051 F HA -0.077 4.450 4.527 -0.000 0.000 0.300 1051 F C 2.456 178.021 175.800 -0.391 0.000 1.090 1051 F CA 0.743 58.623 58.000 -0.200 0.000 1.293 1051 F CB -1.385 37.550 39.000 -0.108 0.000 1.013 1051 F HN 0.020 nan 8.300 nan 0.000 0.486 1052 A N 0.130 122.696 122.820 -0.424 0.000 1.877 1052 A HA -0.061 4.259 4.320 -0.000 0.000 0.216 1052 A C 2.487 179.959 177.584 -0.185 0.000 1.186 1052 A CA 1.954 53.626 52.037 -0.609 0.000 0.620 1052 A CB -1.244 17.445 19.000 -0.519 0.000 0.822 1052 A HN 0.278 nan 8.150 nan 0.000 0.443 1053 A N -0.878 121.869 122.820 -0.121 0.000 1.969 1053 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 1053 A C 2.075 179.637 177.584 -0.037 0.000 1.169 1053 A CA 1.573 53.578 52.037 -0.053 0.000 0.635 1053 A CB -0.498 18.472 19.000 -0.049 0.000 0.810 1053 A HN 0.670 nan 8.150 nan 0.000 0.445 1054 Q N -0.591 119.191 119.800 -0.030 0.000 2.167 1054 Q HA 0.055 4.394 4.340 -0.000 0.000 0.202 1054 Q C 0.918 176.833 176.000 -0.142 0.000 0.970 1054 Q CA 0.760 56.545 55.803 -0.030 0.000 0.855 1054 Q CB -0.157 28.600 28.738 0.032 0.000 0.911 1054 Q HN 0.613 nan 8.270 nan 0.000 0.438 1055 L N -0.080 121.019 121.223 -0.207 0.000 2.783 1055 L HA 0.239 4.579 4.340 -0.000 0.000 0.236 1055 L C 0.825 177.570 176.870 -0.209 0.000 1.225 1055 L CA 0.087 54.639 54.840 -0.479 0.000 1.026 1055 L CB -0.371 41.529 42.059 -0.265 0.000 1.314 1055 L HN 0.357 nan 8.230 nan 0.000 0.489 1056 G N 0.261 109.035 108.800 -0.044 0.000 2.186 1056 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.266 1056 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.266 1056 G C 0.402 175.375 174.900 0.122 0.000 0.982 1056 G CA 0.820 45.971 45.100 0.084 0.000 0.670 1056 G HN 0.468 nan 8.290 nan 0.000 0.533 1057 S N 0.187 115.967 115.700 0.134 0.000 2.608 1057 S HA 0.583 5.053 4.470 -0.000 0.000 0.291 1057 S C 0.393 175.050 174.600 0.095 0.000 1.146 1057 S CA 0.262 58.573 58.200 0.185 0.000 1.043 1057 S CB 1.298 64.743 63.200 0.408 0.000 1.037 1057 S HN 0.506 nan 8.310 nan 0.000 0.520 1058 D N 2.682 123.125 120.400 0.071 0.000 2.692 1058 D HA 0.168 4.808 4.640 -0.000 0.000 0.290 1058 D C -0.402 175.891 176.300 -0.012 0.000 1.455 1058 D CA -0.096 53.916 54.000 0.019 0.000 0.796 1058 D CB -0.527 40.280 40.800 0.012 0.000 1.131 1058 D HN 0.440 nan 8.370 nan 0.000 0.467 1059 I N 1.165 121.724 120.570 -0.018 0.000 2.412 1059 I HA 0.267 4.437 4.170 -0.000 0.000 0.279 1059 I C -0.773 175.330 176.117 -0.024 0.000 1.063 1059 I CA -0.860 60.363 61.300 -0.128 0.000 1.193 1059 I CB 1.789 39.563 38.000 -0.376 0.000 1.370 1059 I HN -0.231 nan 8.210 nan 0.000 0.479 1060 V N 7.515 127.434 119.914 0.009 0.000 2.357 1060 V HA 0.450 4.570 4.120 -0.000 0.000 0.281 1060 V C -0.107 176.053 176.094 0.109 0.000 1.015 1060 V CA -0.392 61.974 62.300 0.109 0.000 0.827 1060 V CB 1.345 33.229 31.823 0.101 0.000 1.018 1060 V HN 0.470 nan 8.190 nan 0.000 0.432 1061 L N 3.714 124.914 121.223 -0.039 0.000 2.330 1061 L HA 0.698 5.038 4.340 -0.000 0.000 0.271 1061 L C 0.049 176.554 176.870 -0.608 0.000 1.013 1061 L CA -0.842 53.865 54.840 -0.221 0.000 0.816 1061 L CB 1.822 43.716 42.059 -0.275 0.000 1.287 1061 L HN 0.698 nan 8.230 nan 0.000 0.435 1062 Q N 1.267 120.589 119.800 -0.796 0.000 2.299 1062 Q HA 0.542 4.882 4.340 -0.000 0.000 0.246 1062 Q C -0.922 174.743 176.000 -0.558 0.000 0.935 1062 Q CA -0.284 54.863 55.803 -1.093 0.000 0.887 1062 Q CB 1.776 30.086 28.738 -0.712 0.000 1.223 1062 Q HN 0.648 nan 8.270 nan 0.000 0.439 1063 C N 3.424 122.452 119.300 -0.452 0.000 3.050 1063 C HA 0.421 4.881 4.460 -0.000 0.000 0.416 1063 C C -2.042 172.831 174.990 -0.194 0.000 0.994 1063 C CA -0.583 58.263 59.018 -0.286 0.000 1.222 1063 C CB 0.939 28.499 27.740 -0.300 0.000 1.612 1063 C HN 1.055 nan 8.230 nan 0.000 0.550 1064 D N 3.079 123.398 120.400 -0.136 0.000 2.461 1064 D HA 0.337 4.977 4.640 -0.000 0.000 0.240 1064 D C 1.169 177.441 176.300 -0.047 0.000 1.094 1064 D CA -0.328 53.618 54.000 -0.090 0.000 0.868 1064 D CB 1.491 42.243 40.800 -0.080 0.000 1.062 1064 D HN 0.674 nan 8.370 nan 0.000 0.530 1065 V N 2.098 121.996 119.914 -0.027 0.000 3.284 1065 V HA -0.057 4.063 4.120 -0.000 0.000 0.273 1065 V C 1.573 177.716 176.094 0.082 0.000 1.178 1065 V CA 1.670 63.992 62.300 0.037 0.000 1.177 1065 V CB -1.001 30.863 31.823 0.068 0.000 0.793 1065 V HN 0.506 nan 8.190 nan 0.000 0.536 1066 A N -0.357 122.489 122.820 0.043 0.000 2.178 1066 A HA 0.253 4.573 4.320 -0.000 0.000 0.211 1066 A C 1.010 178.626 177.584 0.053 0.000 1.157 1066 A CA 0.313 52.385 52.037 0.058 0.000 0.780 1066 A CB -0.162 18.849 19.000 0.018 0.000 0.828 1066 A HN 0.585 nan 8.150 nan 0.000 0.476 1067 E N 0.301 120.523 120.200 0.038 0.000 2.145 1067 E HA 0.321 4.671 4.350 -0.000 0.000 0.262 1067 E C -0.303 176.328 176.600 0.051 0.000 0.883 1067 E CA -0.399 56.020 56.400 0.031 0.000 0.748 1067 E CB 1.131 30.832 29.700 0.001 0.000 1.140 1067 E HN 0.135 nan 8.360 nan 0.000 0.417 1068 D N 2.721 123.165 120.400 0.073 0.000 2.133 1068 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 1068 D C 1.552 177.889 176.300 0.062 0.000 0.997 1068 D CA 1.553 55.608 54.000 0.092 0.000 0.840 1068 D CB 0.122 40.980 40.800 0.097 0.000 0.947 1068 D HN 0.540 nan 8.370 nan 0.000 0.452 1069 A N 0.097 122.940 122.820 0.038 0.000 1.972 1069 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 1069 A C 2.320 179.907 177.584 0.004 0.000 1.169 1069 A CA 1.930 53.981 52.037 0.023 0.000 0.635 1069 A CB -0.556 18.451 19.000 0.012 0.000 0.810 1069 A HN 0.219 nan 8.150 nan 0.000 0.446 1070 S N -0.336 115.358 115.700 -0.009 0.000 2.345 1070 S HA -0.110 4.360 4.470 -0.000 0.000 0.220 1070 S C 1.916 176.481 174.600 -0.059 0.000 1.031 1070 S CA 1.306 59.477 58.200 -0.049 0.000 0.996 1070 S CB -0.493 62.669 63.200 -0.063 0.000 0.882 1070 S HN 0.495 nan 8.310 nan 0.000 0.445 1071 I N 1.582 122.141 120.570 -0.018 0.000 2.091 1071 I HA -0.256 3.914 4.170 -0.000 0.000 0.239 1071 I C 2.209 178.371 176.117 0.075 0.000 1.061 1071 I CA 1.919 63.223 61.300 0.008 0.000 1.317 1071 I CB -0.715 37.347 38.000 0.103 0.000 1.031 1071 I HN 0.289 nan 8.210 nan 0.000 0.401 1072 D N 0.480 120.944 120.400 0.107 0.000 2.126 1072 D HA -0.193 4.447 4.640 -0.000 0.000 0.190 1072 D C 2.169 178.515 176.300 0.077 0.000 1.001 1072 D CA 1.945 56.019 54.000 0.123 0.000 0.841 1072 D CB -0.500 40.347 40.800 0.078 0.000 0.949 1072 D HN 0.264 nan 8.370 nan 0.000 0.446 1073 T N 0.462 115.024 114.554 0.013 0.000 2.833 1073 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 1073 T C 1.753 176.409 174.700 -0.072 0.000 1.054 1073 T CA 0.830 62.917 62.100 -0.023 0.000 1.135 1073 T CB -0.133 68.711 68.868 -0.040 0.000 0.869 1073 T HN 0.124 nan 8.240 nan 0.000 0.466 1074 M N 0.402 119.916 119.600 -0.145 0.000 2.077 1074 M HA -0.015 4.465 4.480 -0.000 0.000 0.261 1074 M C 1.626 177.748 176.300 -0.296 0.000 1.070 1074 M CA 1.735 56.861 55.300 -0.288 0.000 1.125 1074 M CB -0.808 31.526 32.600 -0.443 0.000 1.339 1074 M HN 0.233 nan 8.290 nan 0.000 0.409 1075 F N 0.683 120.581 119.950 -0.087 0.000 2.333 1075 F HA -0.055 4.472 4.527 -0.000 0.000 0.300 1075 F C 2.541 178.318 175.800 -0.038 0.000 1.083 1075 F CA 1.198 59.160 58.000 -0.063 0.000 1.395 1075 F CB -1.079 37.918 39.000 -0.006 0.000 1.056 1075 F HN 0.272 nan 8.300 nan 0.000 0.529 1076 A N -0.433 122.445 122.820 0.097 0.000 1.930 1076 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 1076 A C 2.179 179.771 177.584 0.013 0.000 1.176 1076 A CA 1.133 53.208 52.037 0.063 0.000 0.632 1076 A CB -0.317 18.707 19.000 0.041 0.000 0.819 1076 A HN 0.167 nan 8.150 nan 0.000 0.445 1077 E N -0.317 119.857 120.200 -0.042 0.000 2.152 1077 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 1077 E C 1.896 178.439 176.600 -0.095 0.000 0.983 1077 E CA 0.801 57.159 56.400 -0.071 0.000 0.818 1077 E CB -0.468 29.169 29.700 -0.104 0.000 0.758 1077 E HN 0.505 nan 8.360 nan 0.000 0.467 1078 L N 0.879 122.024 121.223 -0.130 0.000 2.056 1078 L HA 0.015 4.355 4.340 -0.000 0.000 0.207 1078 L C 2.124 178.974 176.870 -0.033 0.000 1.078 1078 L CA 2.137 56.866 54.840 -0.185 0.000 0.749 1078 L CB -1.008 40.890 42.059 -0.268 0.000 0.901 1078 L HN 0.122 nan 8.230 nan 0.000 0.433 1079 G N -0.524 108.311 108.800 0.059 0.000 2.469 1079 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 1079 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 1079 G C 1.672 176.631 174.900 0.100 0.000 1.150 1079 G CA 0.946 46.121 45.100 0.125 0.000 0.763 1079 G HN 0.439 nan 8.290 nan 0.000 0.561 1080 K N -0.607 119.824 120.400 0.051 0.000 2.228 1080 K HA -0.037 4.283 4.320 -0.000 0.000 0.205 1080 K C 2.171 178.806 176.600 0.058 0.000 1.045 1080 K CA 1.250 57.562 56.287 0.042 0.000 0.931 1080 K CB -0.099 32.409 32.500 0.012 0.000 0.727 1080 K HN 0.302 nan 8.250 nan 0.000 0.458 1081 V N -1.393 118.559 119.914 0.062 0.000 3.484 1081 V HA 0.081 4.201 4.120 -0.000 0.000 0.252 1081 V C -0.947 175.343 176.094 0.328 0.000 1.282 1081 V CA 0.020 62.387 62.300 0.112 0.000 1.104 1081 V CB 0.438 32.256 31.823 -0.009 0.000 0.868 1081 V HN 0.279 nan 8.190 nan 0.000 0.457 1082 W N 0.993 122.306 121.300 0.022 0.000 2.291 1082 W HA 0.494 5.154 4.660 -0.000 0.000 0.288 1082 W C -2.224 174.355 176.519 0.100 0.000 0.976 1082 W CA -2.698 54.678 57.345 0.053 0.000 1.744 1082 W CB 0.460 29.922 29.460 0.004 0.000 1.815 1082 W HN 0.157 nan 8.180 nan 0.000 0.396 1083 P HA -0.163 nan 4.420 nan 0.000 0.218 1083 P C 0.115 177.560 177.300 0.240 0.000 1.146 1083 P CA 1.792 65.016 63.100 0.207 0.000 0.813 1083 P CB 0.465 32.247 31.700 0.137 0.000 0.778 1084 K N -0.845 119.711 120.400 0.260 0.000 2.525 1084 K HA 0.398 4.718 4.320 -0.000 0.000 0.254 1084 K C -0.912 175.863 176.600 0.291 0.000 0.934 1084 K CA -0.654 55.781 56.287 0.246 0.000 0.802 1084 K CB 2.298 34.850 32.500 0.088 0.000 1.295 1084 K HN -0.111 nan 8.250 nan 0.000 0.433 1085 F N -1.042 118.925 119.950 0.028 0.000 2.691 1085 F HA 0.528 5.055 4.527 -0.000 0.000 0.334 1085 F C -0.049 175.724 175.800 -0.044 0.000 1.107 1085 F CA -1.265 56.696 58.000 -0.065 0.000 0.991 1085 F CB 0.710 39.781 39.000 0.119 0.000 1.400 1085 F HN 0.277 nan 8.300 nan 0.000 0.503 1086 D N 0.384 120.734 120.400 -0.083 0.000 2.525 1086 D HA 0.452 5.092 4.640 -0.000 0.000 0.229 1086 D C 0.608 176.825 176.300 -0.138 0.000 1.202 1086 D CA 0.735 54.642 54.000 -0.155 0.000 0.828 1086 D CB 0.525 41.261 40.800 -0.105 0.000 1.008 1086 D HN 1.070 nan 8.370 nan 0.000 0.493 1087 G N 1.254 109.941 108.800 -0.189 0.000 2.343 1087 G HA2 0.156 4.116 3.960 -0.000 0.000 0.562 1087 G HA3 0.156 4.116 3.960 -0.000 0.000 0.562 1087 G C -1.320 173.817 174.900 0.396 0.000 1.269 1087 G CA -0.785 44.269 45.100 -0.076 0.000 1.011 1087 G HN 0.181 nan 8.290 nan 0.000 0.498 1088 F N -2.570 117.547 119.950 0.277 0.000 2.703 1088 F HA 0.724 5.251 4.527 -0.000 0.000 0.308 1088 F C -0.722 175.236 175.800 0.263 0.000 1.126 1088 F CA -1.497 56.702 58.000 0.333 0.000 0.959 1088 F CB 1.151 40.427 39.000 0.460 0.000 1.297 1088 F HN 0.608 nan 8.300 nan 0.000 0.441 1089 V N 2.572 122.769 119.914 0.470 0.000 2.407 1089 V HA 0.275 4.395 4.120 -0.000 0.000 0.278 1089 V C -0.487 175.880 176.094 0.454 0.000 1.037 1089 V CA -0.391 62.113 62.300 0.339 0.000 0.900 1089 V CB 1.038 32.980 31.823 0.198 0.000 0.983 1089 V HN 0.954 nan 8.190 nan 0.000 0.459 1090 H N 4.182 123.410 119.070 0.263 0.000 2.683 1090 H HA 0.328 4.884 4.556 -0.000 0.000 0.270 1090 H C -0.271 175.073 175.328 0.027 0.000 1.201 1090 H CA -0.116 56.040 56.048 0.179 0.000 1.277 1090 H CB 1.330 31.206 29.762 0.189 0.000 1.400 1090 H HN 0.583 nan 8.280 nan 0.000 0.504 1091 S N 6.816 122.486 115.700 -0.051 0.000 2.694 1091 S HA 0.370 4.840 4.470 -0.000 0.000 0.211 1091 S C -0.114 174.405 174.600 -0.134 0.000 1.328 1091 S CA -0.561 57.608 58.200 -0.052 0.000 1.236 1091 S CB -0.846 62.379 63.200 0.041 0.000 1.121 1091 S HN 0.572 nan 8.310 nan 0.000 0.517 1092 I N 1.008 121.376 120.570 -0.337 0.000 2.693 1092 I HA 0.788 4.958 4.170 -0.000 0.000 0.303 1092 I C 0.401 176.444 176.117 -0.125 0.000 1.025 1092 I CA -0.820 60.329 61.300 -0.253 0.000 1.086 1092 I CB 2.387 40.154 38.000 -0.387 0.000 1.268 1092 I HN 0.434 nan 8.210 nan 0.000 0.440 1093 G N 3.734 112.532 108.800 -0.004 0.000 2.633 1093 G HA2 0.556 4.516 3.960 -0.000 0.000 0.299 1093 G HA3 0.556 4.516 3.960 -0.000 0.000 0.299 1093 G C -2.104 172.898 174.900 0.170 0.000 1.501 1093 G CA -0.365 44.773 45.100 0.064 0.000 0.887 1093 G HN 0.367 nan 8.290 nan 0.000 0.561 1094 F N 0.933 120.863 119.950 -0.034 0.000 2.678 1094 F HA 0.834 5.361 4.527 -0.000 0.000 0.308 1094 F C -1.057 174.720 175.800 -0.039 0.000 1.118 1094 F CA -0.041 57.938 58.000 -0.034 0.000 0.959 1094 F CB 2.180 41.169 39.000 -0.018 0.000 1.305 1094 F HN 1.339 nan 8.300 nan 0.000 0.443 1095 A N 4.628 126.665 122.820 -1.305 0.000 2.532 1095 A HA 0.700 5.020 4.320 -0.000 0.000 0.296 1095 A C -3.164 173.696 177.584 -1.207 0.000 1.058 1095 A CA -1.471 50.020 52.037 -0.911 0.000 0.729 1095 A CB 1.347 20.074 19.000 -0.455 0.000 1.285 1095 A HN 0.401 nan 8.150 nan 0.000 0.396 1096 P HA 0.173 nan 4.420 nan 0.000 0.267 1096 P C 1.424 178.592 177.300 -0.220 0.000 1.200 1096 P CA 0.897 63.806 63.100 -0.318 0.000 0.772 1096 P CB 0.873 32.537 31.700 -0.060 0.000 0.855 1097 G N 3.051 111.790 108.800 -0.101 0.000 2.529 1097 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.219 1097 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.219 1097 G C 1.133 176.002 174.900 -0.052 0.000 1.177 1097 G CA 1.196 46.258 45.100 -0.063 0.000 0.773 1097 G HN 0.639 nan 8.290 nan 0.000 0.573 1098 D N 0.189 120.569 120.400 -0.033 0.000 2.190 1098 D HA -0.172 4.468 4.640 -0.000 0.000 0.200 1098 D C 2.078 178.362 176.300 -0.027 0.000 0.992 1098 D CA 1.246 55.233 54.000 -0.022 0.000 0.854 1098 D CB -0.560 40.233 40.800 -0.012 0.000 0.936 1098 D HN 0.289 nan 8.370 nan 0.000 0.462 1099 Q N -0.060 119.712 119.800 -0.047 0.000 2.077 1099 Q HA -0.076 4.264 4.340 -0.000 0.000 0.206 1099 Q C 1.614 177.602 176.000 -0.020 0.000 0.989 1099 Q CA 0.724 56.505 55.803 -0.038 0.000 0.853 1099 Q CB -0.248 28.444 28.738 -0.076 0.000 0.907 1099 Q HN 0.386 nan 8.270 nan 0.000 0.418 1100 L N 1.345 122.538 121.223 -0.050 0.000 2.805 1100 L HA 0.238 4.578 4.340 -0.000 0.000 0.237 1100 L C -0.294 176.584 176.870 0.014 0.000 1.252 1100 L CA -0.036 54.788 54.840 -0.026 0.000 1.064 1100 L CB -1.116 40.904 42.059 -0.066 0.000 1.361 1100 L HN 0.010 nan 8.230 nan 0.000 0.474 1101 D N 0.061 120.473 120.400 0.021 0.000 2.593 1101 D HA 0.545 5.185 4.640 -0.000 0.000 0.251 1101 D C 0.634 176.958 176.300 0.040 0.000 1.140 1101 D CA 0.464 54.481 54.000 0.029 0.000 0.855 1101 D CB 1.850 42.658 40.800 0.013 0.000 1.267 1101 D HN 0.301 nan 8.370 nan 0.000 0.532 1102 G N 3.488 112.320 108.800 0.054 0.000 2.752 1102 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.234 1102 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.234 1102 G C -0.111 174.835 174.900 0.076 0.000 1.367 1102 G CA -0.288 44.846 45.100 0.056 0.000 0.879 1102 G HN 0.754 nan 8.290 nan 0.000 0.563 1103 D N -0.140 120.299 120.400 0.065 0.000 2.819 1103 D HA -0.085 4.555 4.640 -0.000 0.000 0.236 1103 D C 1.396 177.745 176.300 0.082 0.000 1.181 1103 D CA 0.913 54.960 54.000 0.077 0.000 0.855 1103 D CB 0.103 40.929 40.800 0.042 0.000 1.146 1103 D HN 0.590 nan 8.370 nan 0.000 0.540 1104 Y N 4.740 125.064 120.300 0.040 0.000 2.081 1104 Y HA -0.282 4.268 4.550 -0.000 0.000 0.280 1104 Y C 1.852 177.775 175.900 0.038 0.000 1.163 1104 Y CA 1.672 59.799 58.100 0.045 0.000 1.135 1104 Y CB -0.451 38.046 38.460 0.062 0.000 0.970 1104 Y HN 0.340 nan 8.280 nan 0.000 0.498 1105 V N 1.312 121.079 119.914 -0.245 0.000 2.287 1105 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 1105 V C 2.093 178.037 176.094 -0.249 0.000 1.053 1105 V CA 2.324 64.427 62.300 -0.329 0.000 1.027 1105 V CB -0.771 30.999 31.823 -0.088 0.000 0.646 1105 V HN 0.478 nan 8.190 nan 0.000 0.447 1106 N N 0.150 118.772 118.700 -0.130 0.000 2.331 1106 N HA -0.023 4.717 4.740 -0.000 0.000 0.180 1106 N C 1.765 177.218 175.510 -0.094 0.000 1.019 1106 N CA 1.427 54.423 53.050 -0.089 0.000 0.881 1106 N CB -0.337 38.125 38.487 -0.041 0.000 0.972 1106 N HN 0.506 nan 8.380 nan 0.000 0.435 1107 A N 0.750 123.508 122.820 -0.103 0.000 1.874 1107 A HA 0.031 4.351 4.320 -0.000 0.000 0.214 1107 A C 1.183 178.708 177.584 -0.098 0.000 1.189 1107 A CA 0.212 52.207 52.037 -0.071 0.000 0.615 1107 A CB -0.630 18.359 19.000 -0.019 0.000 0.830 1107 A HN 0.100 nan 8.150 nan 0.000 0.443 1108 V N 1.840 121.631 119.914 -0.204 0.000 2.788 1108 V HA 0.394 4.514 4.120 -0.000 0.000 0.307 1108 V C 0.410 176.439 176.094 -0.109 0.000 1.069 1108 V CA 1.107 63.308 62.300 -0.165 0.000 1.173 1108 V CB 0.745 32.338 31.823 -0.384 0.000 0.925 1108 V HN 0.788 nan 8.190 nan 0.000 0.492 1109 T N 3.174 117.712 114.554 -0.027 0.000 2.883 1109 T HA 0.402 4.752 4.350 -0.000 0.000 0.301 1109 T C 0.710 175.421 174.700 0.019 0.000 1.158 1109 T CA -0.385 61.701 62.100 -0.023 0.000 1.007 1109 T CB 1.480 70.344 68.868 -0.007 0.000 1.186 1109 T HN 0.651 nan 8.240 nan 0.000 0.499 1110 R N 0.364 120.855 120.500 -0.015 0.000 2.103 1110 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 1110 R C 2.000 178.356 176.300 0.093 0.000 1.142 1110 R CA 2.299 58.397 56.100 -0.003 0.000 0.960 1110 R CB -0.264 30.014 30.300 -0.037 0.000 0.858 1110 R HN 0.844 nan 8.270 nan 0.000 0.439 1111 E N -0.991 119.253 120.200 0.074 0.000 2.158 1111 E HA -0.033 4.317 4.350 -0.000 0.000 0.191 1111 E C 1.717 178.386 176.600 0.116 0.000 0.982 1111 E CA 1.298 57.751 56.400 0.089 0.000 0.823 1111 E CB -0.195 29.541 29.700 0.060 0.000 0.766 1111 E HN 0.459 nan 8.360 nan 0.000 0.468 1112 G N -0.064 108.802 108.800 0.110 0.000 2.394 1112 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.215 1112 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.215 1112 G C 1.432 176.432 174.900 0.167 0.000 1.165 1112 G CA 0.570 45.728 45.100 0.098 0.000 0.784 1112 G HN 0.389 nan 8.290 nan 0.000 0.535 1113 F N 1.574 121.556 119.950 0.053 0.000 2.095 1113 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 1113 F C 2.572 178.439 175.800 0.112 0.000 1.104 1113 F CA 2.067 60.124 58.000 0.095 0.000 1.232 1113 F CB 0.077 39.082 39.000 0.008 0.000 0.987 1113 F HN 0.006 nan 8.300 nan 0.000 0.475 1114 K N 1.157 121.717 120.400 0.267 0.000 2.026 1114 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 1114 K C 2.121 178.789 176.600 0.113 0.000 1.048 1114 K CA 2.154 58.531 56.287 0.150 0.000 0.929 1114 K CB -0.776 31.809 32.500 0.142 0.000 0.713 1114 K HN 0.452 nan 8.250 nan 0.000 0.439 1115 I N 0.934 121.582 120.570 0.130 0.000 2.252 1115 I HA -0.236 3.934 4.170 -0.000 0.000 0.245 1115 I C 2.498 178.700 176.117 0.142 0.000 1.102 1115 I CA 1.128 62.520 61.300 0.154 0.000 1.385 1115 I CB -0.363 37.756 38.000 0.198 0.000 1.064 1115 I HN 0.119 nan 8.210 nan 0.000 0.414 1116 A N 0.337 123.202 122.820 0.075 0.000 1.908 1116 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 1116 A C 2.078 179.633 177.584 -0.049 0.000 1.181 1116 A CA 2.068 54.095 52.037 -0.017 0.000 0.627 1116 A CB -0.954 18.003 19.000 -0.071 0.000 0.818 1116 A HN 0.433 nan 8.150 nan 0.000 0.445 1117 H N -1.116 117.866 119.070 -0.146 0.000 2.333 1117 H HA -0.018 4.538 4.556 -0.000 0.000 0.302 1117 H C 1.962 177.313 175.328 0.039 0.000 1.075 1117 H CA 1.459 57.436 56.048 -0.119 0.000 1.348 1117 H CB -0.338 29.257 29.762 -0.277 0.000 1.393 1117 H HN 0.614 nan 8.280 nan 0.000 0.509 1118 D N 0.111 120.623 120.400 0.186 0.000 2.087 1118 D HA -0.140 4.500 4.640 -0.000 0.000 0.192 1118 D C 1.930 178.379 176.300 0.249 0.000 0.993 1118 D CA 1.328 55.455 54.000 0.211 0.000 0.828 1118 D CB -0.035 40.847 40.800 0.137 0.000 0.968 1118 D HN 0.134 nan 8.370 nan 0.000 0.448 1119 I N 0.128 120.818 120.570 0.199 0.000 2.233 1119 I HA -0.125 4.045 4.170 -0.000 0.000 0.243 1119 I C 2.349 178.578 176.117 0.186 0.000 1.093 1119 I CA 0.943 62.360 61.300 0.194 0.000 1.380 1119 I CB -1.191 36.936 38.000 0.212 0.000 1.067 1119 I HN 0.020 nan 8.210 nan 0.000 0.413 1120 S N -0.142 115.639 115.700 0.135 0.000 2.436 1120 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 1120 S C 2.084 176.766 174.600 0.136 0.000 1.014 1120 S CA 1.370 59.633 58.200 0.106 0.000 0.950 1120 S CB 0.165 63.364 63.200 -0.002 0.000 0.784 1120 S HN 0.479 nan 8.310 nan 0.000 0.504 1121 S N -0.854 114.924 115.700 0.129 0.000 2.931 1121 S HA 0.158 4.628 4.470 -0.000 0.000 0.251 1121 S C 1.496 176.218 174.600 0.203 0.000 1.078 1121 S CA -0.320 57.962 58.200 0.137 0.000 0.835 1121 S CB -0.565 62.673 63.200 0.063 0.000 0.798 1121 S HN 0.467 nan 8.310 nan 0.000 0.495 1122 Y N 3.314 123.695 120.300 0.135 0.000 2.200 1122 Y HA -0.073 4.477 4.550 -0.000 0.000 0.290 1122 Y C 2.610 178.615 175.900 0.176 0.000 1.137 1122 Y CA 2.171 60.351 58.100 0.134 0.000 1.163 1122 Y CB -0.755 37.769 38.460 0.108 0.000 0.988 1122 Y HN 0.477 nan 8.280 nan 0.000 0.518 1123 S N 0.084 115.882 115.700 0.163 0.000 2.392 1123 S HA -0.305 4.165 4.470 -0.000 0.000 0.232 1123 S C 2.021 176.723 174.600 0.170 0.000 1.041 1123 S CA 1.414 59.715 58.200 0.167 0.000 1.026 1123 S CB -1.508 61.885 63.200 0.321 0.000 0.845 1123 S HN 0.487 nan 8.310 nan 0.000 0.465 1124 F N 2.336 122.217 119.950 -0.115 0.000 2.046 1124 F HA -0.053 4.474 4.527 -0.000 0.000 0.297 1124 F C 2.599 178.322 175.800 -0.127 0.000 1.123 1124 F CA 1.215 59.002 58.000 -0.355 0.000 1.199 1124 F CB -1.192 37.511 39.000 -0.494 0.000 0.972 1124 F HN 0.200 nan 8.300 nan 0.000 0.474 1125 V N 0.574 120.390 119.914 -0.164 0.000 2.515 1125 V HA -0.135 3.985 4.120 -0.000 0.000 0.250 1125 V C 2.466 178.387 176.094 -0.287 0.000 1.058 1125 V CA 1.778 63.902 62.300 -0.295 0.000 1.064 1125 V CB -0.973 30.692 31.823 -0.262 0.000 0.675 1125 V HN 0.437 nan 8.190 nan 0.000 0.461 1126 A N -0.203 122.339 122.820 -0.465 0.000 1.908 1126 A HA -0.265 4.055 4.320 -0.000 0.000 0.218 1126 A C 2.212 179.756 177.584 -0.067 0.000 1.181 1126 A CA 2.548 54.391 52.037 -0.323 0.000 0.627 1126 A CB -0.527 18.281 19.000 -0.320 0.000 0.818 1126 A HN 0.586 nan 8.150 nan 0.000 0.445 1127 M N -0.826 118.774 119.600 -0.001 0.000 2.132 1127 M HA -0.077 4.402 4.480 -0.000 0.000 0.263 1127 M C 2.547 178.817 176.300 -0.049 0.000 1.065 1127 M CA 1.266 56.597 55.300 0.052 0.000 1.122 1127 M CB -0.390 32.170 32.600 -0.067 0.000 1.365 1127 M HN 0.473 nan 8.290 nan 0.000 0.411 1128 A N 0.474 123.338 122.820 0.074 0.000 1.902 1128 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 1128 A C 2.134 179.670 177.584 -0.080 0.000 1.181 1128 A CA 1.858 53.944 52.037 0.082 0.000 0.623 1128 A CB -0.629 18.340 19.000 -0.051 0.000 0.818 1128 A HN 0.406 nan 8.150 nan 0.000 0.443 1129 K N -0.426 119.920 120.400 -0.089 0.000 2.020 1129 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 1129 K C 2.099 178.643 176.600 -0.093 0.000 1.050 1129 K CA 1.515 57.757 56.287 -0.075 0.000 0.929 1129 K CB -0.336 32.138 32.500 -0.043 0.000 0.714 1129 K HN 0.408 nan 8.250 nan 0.000 0.443 1130 A N 0.181 122.933 122.820 -0.114 0.000 2.067 1130 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 1130 A C 2.125 179.473 177.584 -0.392 0.000 1.158 1130 A CA 1.483 53.433 52.037 -0.145 0.000 0.661 1130 A CB -0.575 18.446 19.000 0.035 0.000 0.801 1130 A HN 0.695 nan 8.150 nan 0.000 0.452 1131 C N -3.368 115.581 119.300 -0.586 0.000 3.336 1131 C HA 0.495 4.955 4.460 -0.000 0.000 0.291 1131 C C 1.997 176.853 174.990 -0.223 0.000 1.363 1131 C CA -0.142 58.547 59.018 -0.549 0.000 1.737 1131 C CB -1.073 26.114 27.740 -0.921 0.000 2.274 1131 C HN 0.604 nan 8.230 nan 0.000 0.663 1132 R N 2.931 123.328 120.500 -0.173 0.000 2.162 1132 R HA -0.236 4.104 4.340 -0.000 0.000 0.245 1132 R C 2.304 178.540 176.300 -0.106 0.000 1.129 1132 R CA 2.974 59.000 56.100 -0.124 0.000 0.940 1132 R CB -0.386 29.858 30.300 -0.093 0.000 0.875 1132 R HN 0.749 nan 8.270 nan 0.000 0.437 1133 S N 0.042 115.699 115.700 -0.072 0.000 2.400 1133 S HA -0.168 4.302 4.470 -0.000 0.000 0.232 1133 S C 1.856 176.444 174.600 -0.022 0.000 1.025 1133 S CA 1.644 59.821 58.200 -0.039 0.000 0.993 1133 S CB -0.219 62.973 63.200 -0.014 0.000 0.808 1133 S HN 0.382 nan 8.310 nan 0.000 0.478 1134 M N 0.797 120.395 119.600 -0.003 0.000 2.618 1134 M HA 0.277 4.757 4.480 -0.000 0.000 0.240 1134 M C -0.167 176.092 176.300 -0.067 0.000 1.123 1134 M CA 0.287 55.639 55.300 0.086 0.000 1.060 1134 M CB -0.280 32.524 32.600 0.341 0.000 1.535 1134 M HN 0.195 nan 8.290 nan 0.000 0.507 1135 L N 1.451 122.547 121.223 -0.212 0.000 2.331 1135 L HA 0.175 4.515 4.340 -0.000 0.000 0.278 1135 L C 0.214 176.964 176.870 -0.200 0.000 1.106 1135 L CA -0.477 54.158 54.840 -0.341 0.000 0.824 1135 L CB 0.289 42.144 42.059 -0.339 0.000 1.142 1135 L HN 0.119 nan 8.230 nan 0.000 0.443 1136 N N 4.240 122.822 118.700 -0.197 0.000 2.530 1136 N HA 0.272 5.012 4.740 -0.000 0.000 0.277 1136 N C -2.352 173.084 175.510 -0.124 0.000 1.168 1136 N CA -1.385 51.590 53.050 -0.125 0.000 0.979 1136 N CB 0.845 39.266 38.487 -0.111 0.000 1.141 1136 N HN 0.310 nan 8.380 nan 0.000 0.459 1137 P HA 0.122 nan 4.420 nan 0.000 0.271 1137 P C 0.413 177.660 177.300 -0.089 0.000 1.216 1137 P CA 0.177 63.224 63.100 -0.089 0.000 0.771 1137 P CB 0.714 32.373 31.700 -0.068 0.000 0.864 1138 G N 1.280 110.022 108.800 -0.095 0.000 2.184 1138 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.206 1138 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.206 1138 G C 0.314 175.149 174.900 -0.108 0.000 0.995 1138 G CA -0.263 44.783 45.100 -0.091 0.000 0.651 1138 G HN 0.593 nan 8.290 nan 0.000 0.511 1139 S N 0.433 116.053 115.700 -0.133 0.000 2.576 1139 S HA 0.660 5.130 4.470 -0.000 0.000 0.276 1139 S C 0.514 175.016 174.600 -0.164 0.000 1.339 1139 S CA 0.617 58.719 58.200 -0.163 0.000 1.039 1139 S CB 1.334 64.403 63.200 -0.218 0.000 0.902 1139 S HN 1.642 nan 8.310 nan 0.000 0.516 1140 A N 3.410 126.131 122.820 -0.165 0.000 2.393 1140 A HA 0.721 5.041 4.320 -0.000 0.000 0.306 1140 A C -1.053 176.401 177.584 -0.216 0.000 1.050 1140 A CA -0.694 51.244 52.037 -0.165 0.000 0.724 1140 A CB 0.762 19.685 19.000 -0.127 0.000 1.248 1140 A HN 0.749 nan 8.150 nan 0.000 0.424 1141 L N 2.703 123.776 121.223 -0.250 0.000 2.313 1141 L HA 0.617 4.957 4.340 -0.000 0.000 0.283 1141 L C -0.819 176.016 176.870 -0.058 0.000 1.013 1141 L CA -0.809 53.815 54.840 -0.361 0.000 0.816 1141 L CB 1.547 43.265 42.059 -0.567 0.000 1.236 1141 L HN 0.693 nan 8.230 nan 0.000 0.419 1142 L N 2.607 123.833 121.223 0.005 0.000 2.342 1142 L HA 0.809 5.149 4.340 -0.000 0.000 0.271 1142 L C -0.358 176.527 176.870 0.025 0.000 1.008 1142 L CA 0.249 55.129 54.840 0.067 0.000 0.818 1142 L CB 2.291 44.379 42.059 0.048 0.000 1.296 1142 L HN 0.601 nan 8.230 nan 0.000 0.427 1143 T N 3.475 117.973 114.554 -0.093 0.000 2.883 1143 T HA 0.708 5.058 4.350 -0.000 0.000 0.301 1143 T C -1.553 173.094 174.700 -0.089 0.000 1.158 1143 T CA -0.453 61.480 62.100 -0.279 0.000 1.007 1143 T CB 0.986 69.288 68.868 -0.942 0.000 1.186 1143 T HN 0.535 nan 8.240 nan 0.000 0.499 1144 L N 2.621 123.825 121.223 -0.031 0.000 2.346 1144 L HA 0.767 5.107 4.340 -0.000 0.000 0.276 1144 L C 0.217 177.105 176.870 0.030 0.000 1.006 1144 L CA -0.328 54.521 54.840 0.016 0.000 0.817 1144 L CB 2.029 44.116 42.059 0.047 0.000 1.272 1144 L HN 0.658 nan 8.230 nan 0.000 0.421 1145 S N 1.506 117.229 115.700 0.039 0.000 2.874 1145 S HA 0.744 5.214 4.470 -0.000 0.000 0.318 1145 S C -1.775 172.909 174.600 0.139 0.000 1.109 1145 S CA -0.324 57.920 58.200 0.074 0.000 0.878 1145 S CB 1.324 64.538 63.200 0.023 0.000 1.307 1145 S HN 0.436 nan 8.310 nan 0.000 0.592 1146 Y N 0.151 120.442 120.300 -0.015 0.000 2.597 1146 Y HA 0.448 4.998 4.550 -0.000 0.000 0.340 1146 Y C 0.182 176.037 175.900 -0.076 0.000 1.097 1146 Y CA -0.948 57.106 58.100 -0.077 0.000 1.037 1146 Y CB 1.100 39.461 38.460 -0.166 0.000 1.305 1146 Y HN 0.545 nan 8.280 nan 0.000 0.463 1147 L N 3.337 123.977 121.223 -0.971 0.000 2.263 1147 L HA 0.035 4.375 4.340 -0.000 0.000 0.216 1147 L C 1.880 178.498 176.870 -0.419 0.000 1.111 1147 L CA 2.624 57.122 54.840 -0.570 0.000 0.773 1147 L CB -0.991 40.789 42.059 -0.466 0.000 0.906 1147 L HN 0.997 nan 8.230 nan 0.000 0.439 1148 G N -1.259 107.202 108.800 -0.566 0.000 2.501 1148 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 1148 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 1148 G C 1.548 176.520 174.900 0.119 0.000 1.114 1148 G CA 0.710 45.768 45.100 -0.069 0.000 0.757 1148 G HN 0.636 nan 8.290 nan 0.000 0.559 1149 A N 0.719 123.583 122.820 0.073 0.000 1.929 1149 A HA 0.115 4.435 4.320 -0.000 0.000 0.216 1149 A C 2.144 179.761 177.584 0.054 0.000 1.176 1149 A CA 1.675 53.764 52.037 0.087 0.000 0.628 1149 A CB -0.123 18.921 19.000 0.073 0.000 0.816 1149 A HN 0.430 nan 8.150 nan 0.000 0.444 1150 E N -0.778 119.439 120.200 0.028 0.000 2.140 1150 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 1150 E C 0.706 177.321 176.600 0.026 0.000 0.973 1150 E CA 0.352 56.773 56.400 0.036 0.000 0.829 1150 E CB 0.160 29.893 29.700 0.055 0.000 0.781 1150 E HN 0.389 nan 8.360 nan 0.000 0.466 1151 R N 0.001 120.508 120.500 0.012 0.000 2.939 1151 R HA 0.662 5.002 4.340 -0.000 0.000 0.254 1151 R C -0.941 175.380 176.300 0.034 0.000 1.123 1151 R CA -0.892 55.220 56.100 0.020 0.000 1.020 1151 R CB 1.453 31.764 30.300 0.018 0.000 1.206 1151 R HN -0.051 nan 8.270 nan 0.000 0.491 1152 A N 1.937 124.782 122.820 0.040 0.000 2.260 1152 A HA 0.451 4.771 4.320 -0.000 0.000 0.312 1152 A C -0.055 177.578 177.584 0.080 0.000 1.321 1152 A CA -0.467 51.599 52.037 0.050 0.000 0.928 1152 A CB -0.134 18.885 19.000 0.031 0.000 1.158 1152 A HN 0.530 nan 8.150 nan 0.000 0.542 1153 I N 4.110 124.756 120.570 0.126 0.000 2.339 1153 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 1153 I C -2.217 174.007 176.117 0.179 0.000 0.994 1153 I CA -2.224 59.168 61.300 0.153 0.000 1.191 1153 I CB 1.949 40.054 38.000 0.176 0.000 1.343 1153 I HN 0.409 nan 8.210 nan 0.000 0.458 1154 P HA 0.002 nan 4.420 nan 0.000 0.261 1154 P C 0.127 177.520 177.300 0.156 0.000 1.173 1154 P CA 0.612 63.788 63.100 0.126 0.000 0.760 1154 P CB 0.251 32.004 31.700 0.087 0.000 0.783 1155 N N 0.442 119.233 118.700 0.153 0.000 2.927 1155 N HA -0.296 4.444 4.740 -0.000 0.000 0.215 1155 N C 0.965 176.581 175.510 0.178 0.000 0.868 1155 N CA 1.418 54.556 53.050 0.146 0.000 1.075 1155 N CB -1.761 36.799 38.487 0.122 0.000 0.989 1155 N HN 0.454 nan 8.380 nan 0.000 0.609 1156 Y N 2.734 123.084 120.300 0.084 0.000 2.274 1156 Y HA -0.188 4.362 4.550 -0.000 0.000 0.290 1156 Y C 1.503 177.448 175.900 0.075 0.000 1.145 1156 Y CA 2.173 60.320 58.100 0.079 0.000 1.203 1156 Y CB -0.052 38.490 38.460 0.138 0.000 0.984 1156 Y HN 0.176 nan 8.280 nan 0.000 0.533 1157 N N -0.882 117.883 118.700 0.109 0.000 1.127 1157 N HA -0.357 4.383 4.740 -0.000 0.000 0.124 1157 N C 1.304 176.825 175.510 0.020 0.000 0.690 1157 N CA 1.687 54.818 53.050 0.135 0.000 0.874 1157 N CB -1.518 37.150 38.487 0.301 0.000 1.192 1157 N HN 0.262 nan 8.380 nan 0.000 0.573 1158 V N 1.062 121.111 119.914 0.225 0.000 2.688 1158 V HA -0.198 3.922 4.120 -0.000 0.000 0.256 1158 V C 2.375 178.424 176.094 -0.074 0.000 1.084 1158 V CA 1.906 64.328 62.300 0.203 0.000 1.103 1158 V CB -0.401 31.610 31.823 0.312 0.000 0.688 1158 V HN 0.372 nan 8.190 nan 0.000 0.480 1159 M N -0.070 119.346 119.600 -0.307 0.000 2.213 1159 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 1159 M C 2.208 178.325 176.300 -0.305 0.000 1.062 1159 M CA 1.648 56.642 55.300 -0.510 0.000 1.105 1159 M CB -1.836 30.117 32.600 -1.079 0.000 1.385 1159 M HN 0.476 nan 8.290 nan 0.000 0.417 1160 G N 0.306 109.024 108.800 -0.135 0.000 2.446 1160 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 1160 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 1160 G C 1.425 176.360 174.900 0.058 0.000 1.168 1160 G CA 0.686 45.902 45.100 0.193 0.000 0.771 1160 G HN 0.375 nan 8.290 nan 0.000 0.551 1161 L N 1.330 122.551 121.223 -0.003 0.000 2.083 1161 L HA 0.087 4.427 4.340 -0.000 0.000 0.209 1161 L C 3.250 180.020 176.870 -0.166 0.000 1.083 1161 L CA 1.680 56.545 54.840 0.042 0.000 0.752 1161 L CB -0.712 41.492 42.059 0.243 0.000 0.899 1161 L HN 0.273 nan 8.230 nan 0.000 0.433 1162 A N -0.931 121.632 122.820 -0.428 0.000 1.930 1162 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 1162 A C 2.317 179.753 177.584 -0.246 0.000 1.175 1162 A CA 1.262 52.885 52.037 -0.690 0.000 0.627 1162 A CB -0.287 18.375 19.000 -0.564 0.000 0.815 1162 A HN 0.188 nan 8.150 nan 0.000 0.443 1163 K N 0.071 120.429 120.400 -0.071 0.000 2.097 1163 K HA 0.025 4.345 4.320 -0.000 0.000 0.205 1163 K C 2.251 178.879 176.600 0.045 0.000 1.050 1163 K CA 1.277 57.592 56.287 0.046 0.000 0.938 1163 K CB -0.908 31.699 32.500 0.178 0.000 0.718 1163 K HN 0.433 nan 8.250 nan 0.000 0.442 1164 A N 0.969 123.817 122.820 0.046 0.000 1.883 1164 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 1164 A C 2.461 180.089 177.584 0.072 0.000 1.186 1164 A CA 2.417 54.494 52.037 0.067 0.000 0.624 1164 A CB -0.847 18.200 19.000 0.078 0.000 0.822 1164 A HN 0.337 nan 8.150 nan 0.000 0.444 1165 S N -0.865 114.865 115.700 0.050 0.000 2.368 1165 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 1165 S C 1.939 176.589 174.600 0.083 0.000 1.030 1165 S CA 1.587 59.832 58.200 0.075 0.000 0.999 1165 S CB -0.476 62.761 63.200 0.061 0.000 0.844 1165 S HN 0.512 nan 8.310 nan 0.000 0.459 1166 L N 1.845 123.103 121.223 0.058 0.000 2.017 1166 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 1166 L C 2.246 179.189 176.870 0.122 0.000 1.073 1166 L CA 2.077 56.971 54.840 0.090 0.000 0.745 1166 L CB -0.851 41.237 42.059 0.049 0.000 0.894 1166 L HN 0.343 nan 8.230 nan 0.000 0.432 1167 E N -0.419 119.838 120.200 0.095 0.000 2.110 1167 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 1167 E C 2.124 178.805 176.600 0.136 0.000 0.988 1167 E CA 1.082 57.542 56.400 0.101 0.000 0.804 1167 E CB -0.296 29.447 29.700 0.072 0.000 0.745 1167 E HN 0.668 nan 8.360 nan 0.000 0.458 1168 A N 1.357 124.267 122.820 0.150 0.000 1.969 1168 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 1168 A C 1.855 179.601 177.584 0.270 0.000 1.169 1168 A CA 1.392 53.557 52.037 0.214 0.000 0.635 1168 A CB -0.666 18.451 19.000 0.195 0.000 0.810 1168 A HN 0.241 nan 8.150 nan 0.000 0.445 1169 N N -0.272 118.548 118.700 0.199 0.000 2.223 1169 N HA -0.128 4.612 4.740 -0.000 0.000 0.185 1169 N C 1.561 177.180 175.510 0.181 0.000 1.016 1169 N CA 1.195 54.356 53.050 0.185 0.000 0.863 1169 N CB -0.080 38.516 38.487 0.183 0.000 0.983 1169 N HN 0.233 nan 8.380 nan 0.000 0.429 1170 V N 1.355 121.398 119.914 0.214 0.000 2.287 1170 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 1170 V C 2.323 178.472 176.094 0.092 0.000 1.053 1170 V CA 1.626 64.038 62.300 0.186 0.000 1.027 1170 V CB -0.520 31.414 31.823 0.185 0.000 0.646 1170 V HN 0.339 nan 8.190 nan 0.000 0.447 1171 R N -1.157 119.405 120.500 0.102 0.000 2.070 1171 R HA -0.162 4.178 4.340 -0.000 0.000 0.232 1171 R C 2.358 178.633 176.300 -0.041 0.000 1.138 1171 R CA 2.083 58.192 56.100 0.015 0.000 0.936 1171 R CB -0.651 29.647 30.300 -0.003 0.000 0.839 1171 R HN 0.485 nan 8.270 nan 0.000 0.429 1172 Y N 0.766 121.064 120.300 -0.002 0.000 2.207 1172 Y HA -0.199 4.351 4.550 -0.000 0.000 0.287 1172 Y C 2.465 178.336 175.900 -0.049 0.000 1.156 1172 Y CA 1.525 59.616 58.100 -0.015 0.000 1.182 1172 Y CB -0.276 38.184 38.460 0.001 0.000 0.979 1172 Y HN 0.044 nan 8.280 nan 0.000 0.521 1173 M N -1.226 118.410 119.600 0.059 0.000 2.254 1173 M HA -0.123 4.357 4.480 -0.000 0.000 0.265 1173 M C 2.422 178.669 176.300 -0.090 0.000 1.066 1173 M CA 1.356 56.616 55.300 -0.067 0.000 1.123 1173 M CB -0.288 32.184 32.600 -0.212 0.000 1.388 1173 M HN 0.284 nan 8.290 nan 0.000 0.425 1174 A N 0.356 123.133 122.820 -0.071 0.000 1.929 1174 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 1174 A C 1.895 179.432 177.584 -0.079 0.000 1.176 1174 A CA 1.697 53.687 52.037 -0.079 0.000 0.628 1174 A CB -0.960 18.005 19.000 -0.058 0.000 0.816 1174 A HN 0.591 nan 8.150 nan 0.000 0.444 1175 N N -0.232 118.417 118.700 -0.085 0.000 2.216 1175 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 1175 N C 1.874 177.346 175.510 -0.064 0.000 1.017 1175 N CA 0.986 53.981 53.050 -0.091 0.000 0.861 1175 N CB -0.104 38.297 38.487 -0.142 0.000 0.986 1175 N HN 0.411 nan 8.380 nan 0.000 0.428 1176 A N 0.718 123.510 122.820 -0.046 0.000 1.930 1176 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 1176 A C 2.023 179.576 177.584 -0.053 0.000 1.176 1176 A CA 0.730 52.747 52.037 -0.034 0.000 0.632 1176 A CB -0.168 18.827 19.000 -0.009 0.000 0.819 1176 A HN 0.276 nan 8.150 nan 0.000 0.445 1177 M N -0.754 118.802 119.600 -0.073 0.000 2.435 1177 M HA 0.082 4.562 4.480 -0.000 0.000 0.265 1177 M C 2.212 178.461 176.300 -0.085 0.000 1.104 1177 M CA 0.730 55.976 55.300 -0.089 0.000 1.140 1177 M CB -0.310 32.217 32.600 -0.121 0.000 1.372 1177 M HN 0.449 nan 8.290 nan 0.000 0.456 1178 G N 2.368 111.120 108.800 -0.080 0.000 2.556 1178 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 1178 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 1178 G C -0.999 173.861 174.900 -0.066 0.000 1.156 1178 G CA 0.917 45.973 45.100 -0.074 0.000 0.766 1178 G HN 0.336 nan 8.290 nan 0.000 0.583 1179 P HA -0.044 nan 4.420 nan 0.000 0.222 1179 P C 1.166 178.435 177.300 -0.051 0.000 1.142 1179 P CA 1.316 64.386 63.100 -0.049 0.000 0.788 1179 P CB 0.074 31.748 31.700 -0.042 0.000 0.767 1180 E N -1.789 118.375 120.200 -0.061 0.000 2.569 1180 E HA 0.265 4.615 4.350 -0.000 0.000 0.205 1180 E C 0.840 177.395 176.600 -0.074 0.000 1.006 1180 E CA 0.280 56.643 56.400 -0.063 0.000 0.985 1180 E CB -0.462 29.200 29.700 -0.064 0.000 1.060 1180 E HN 0.132 nan 8.360 nan 0.000 0.460 1181 G N 0.460 109.215 108.800 -0.076 0.000 2.157 1181 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.239 1181 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.239 1181 G C 0.094 174.931 174.900 -0.104 0.000 0.982 1181 G CA 0.154 45.204 45.100 -0.084 0.000 0.650 1181 G HN 0.228 nan 8.290 nan 0.000 0.527 1182 V N 1.335 121.182 119.914 -0.111 0.000 2.435 1182 V HA 0.655 4.775 4.120 -0.000 0.000 0.290 1182 V C 0.656 176.673 176.094 -0.129 0.000 1.030 1182 V CA -0.789 61.429 62.300 -0.137 0.000 0.881 1182 V CB 1.516 33.244 31.823 -0.158 0.000 0.983 1182 V HN 0.372 nan 8.190 nan 0.000 0.445 1183 R N 2.790 123.209 120.500 -0.135 0.000 2.668 1183 R HA 0.872 5.212 4.340 -0.000 0.000 0.279 1183 R C -1.521 174.700 176.300 -0.132 0.000 0.976 1183 R CA -0.765 55.264 56.100 -0.118 0.000 0.978 1183 R CB 2.283 32.516 30.300 -0.111 0.000 1.133 1183 R HN 0.503 nan 8.270 nan 0.000 0.484 1184 V N 2.318 122.173 119.914 -0.099 0.000 2.612 1184 V HA 0.402 4.522 4.120 -0.000 0.000 0.301 1184 V C -0.678 175.420 176.094 0.008 0.000 1.059 1184 V CA -0.958 61.300 62.300 -0.070 0.000 0.886 1184 V CB 1.751 33.500 31.823 -0.123 0.000 1.007 1184 V HN 0.793 nan 8.190 nan 0.000 0.426 1185 N N 1.772 120.506 118.700 0.056 0.000 2.831 1185 N HA 0.912 5.652 4.740 -0.000 0.000 0.276 1185 N C -0.829 174.731 175.510 0.083 0.000 1.416 1185 N CA -0.430 52.654 53.050 0.058 0.000 0.799 1185 N CB 2.679 41.177 38.487 0.018 0.000 1.554 1185 N HN 0.848 nan 8.380 nan 0.000 0.541 1186 A N 0.272 123.121 122.820 0.048 0.000 2.539 1186 A HA 0.730 5.050 4.320 -0.000 0.000 0.296 1186 A C -1.299 176.289 177.584 0.007 0.000 1.073 1186 A CA -0.517 51.530 52.037 0.017 0.000 0.700 1186 A CB 1.143 20.147 19.000 0.006 0.000 1.296 1186 A HN 0.530 nan 8.150 nan 0.000 0.405 1187 I N 1.348 121.920 120.570 0.003 0.000 2.378 1187 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 1187 I C 0.357 176.456 176.117 -0.031 0.000 0.992 1187 I CA -0.362 60.941 61.300 0.005 0.000 1.154 1187 I CB 2.096 40.124 38.000 0.047 0.000 1.315 1187 I HN 0.551 nan 8.210 nan 0.000 0.448 1188 S N 6.174 121.805 115.700 -0.116 0.000 2.592 1188 S HA 0.604 5.074 4.470 -0.000 0.000 0.305 1188 S C 0.048 174.626 174.600 -0.037 0.000 1.118 1188 S CA -0.575 57.531 58.200 -0.157 0.000 1.075 1188 S CB 0.047 62.946 63.200 -0.501 0.000 1.107 1188 S HN 0.644 nan 8.310 nan 0.000 0.503 1189 A N 3.784 126.639 122.820 0.057 0.000 2.304 1189 A HA 0.756 5.076 4.320 -0.000 0.000 0.271 1189 A C 0.863 178.538 177.584 0.152 0.000 1.091 1189 A CA -0.224 51.873 52.037 0.099 0.000 0.812 1189 A CB 0.134 19.194 19.000 0.099 0.000 1.056 1189 A HN 0.870 nan 8.150 nan 0.000 0.489 1190 G N 0.047 108.918 108.800 0.119 0.000 2.562 1190 G HA2 0.545 4.505 3.960 -0.000 0.000 0.275 1190 G HA3 0.545 4.505 3.960 -0.000 0.000 0.275 1190 G C -2.526 172.444 174.900 0.117 0.000 1.196 1190 G CA -1.321 43.842 45.100 0.106 0.000 0.908 1190 G HN 0.603 nan 8.290 nan 0.000 0.524 1191 P HA 0.218 nan 4.420 nan 0.000 0.267 1191 P C -0.591 176.760 177.300 0.085 0.000 1.205 1191 P CA 0.424 63.559 63.100 0.059 0.000 0.765 1191 P CB 0.934 32.599 31.700 -0.059 0.000 0.828 1192 I N 2.050 122.742 120.570 0.204 0.000 2.730 1192 I HA 0.391 4.561 4.170 -0.000 0.000 0.298 1192 I C 0.759 177.090 176.117 0.356 0.000 1.089 1192 I CA -1.214 60.201 61.300 0.192 0.000 1.041 1192 I CB 2.750 40.821 38.000 0.119 0.000 1.235 1192 I HN 0.146 nan 8.210 nan 0.000 0.423 1193 R N 3.661 124.349 120.500 0.312 0.000 2.309 1193 R HA 0.310 4.650 4.340 -0.000 0.000 0.331 1193 R C -0.468 175.889 176.300 0.094 0.000 1.116 1193 R CA 0.196 56.490 56.100 0.323 0.000 0.970 1193 R CB 0.227 30.696 30.300 0.283 0.000 1.024 1193 R HN 0.882 nan 8.270 nan 0.000 0.472 1194 T N -0.627 113.913 114.554 -0.023 0.000 2.716 1194 T HA 0.199 4.549 4.350 -0.000 0.000 0.286 1194 T C 0.917 175.551 174.700 -0.110 0.000 1.052 1194 T CA -0.969 61.105 62.100 -0.044 0.000 1.024 1194 T CB 0.584 69.441 68.868 -0.020 0.000 1.349 1194 T HN 0.205 nan 8.240 nan 0.000 0.525 1195 L N 0.953 122.131 121.223 -0.075 0.000 2.129 1195 L HA 0.063 4.403 4.340 -0.000 0.000 0.212 1195 L C 2.953 179.749 176.870 -0.123 0.000 1.087 1195 L CA 2.318 57.110 54.840 -0.080 0.000 0.757 1195 L CB -1.371 40.663 42.059 -0.042 0.000 0.896 1195 L HN 0.956 nan 8.230 nan 0.000 0.434 1196 A N -1.237 121.496 122.820 -0.145 0.000 2.172 1196 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 1196 A C 2.473 179.846 177.584 -0.353 0.000 1.154 1196 A CA 1.249 53.178 52.037 -0.180 0.000 0.701 1196 A CB -0.631 18.288 19.000 -0.134 0.000 0.789 1196 A HN 0.392 nan 8.150 nan 0.000 0.465 1197 A N -0.428 122.059 122.820 -0.556 0.000 1.877 1197 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 1197 A C 2.443 179.705 177.584 -0.537 0.000 1.186 1197 A CA 2.043 53.437 52.037 -1.072 0.000 0.620 1197 A CB -1.090 17.210 19.000 -1.167 0.000 0.822 1197 A HN 0.580 nan 8.150 nan 0.000 0.443 1198 S N -0.417 115.116 115.700 -0.279 0.000 2.369 1198 S HA -0.154 4.315 4.470 -0.000 0.000 0.225 1198 S C 2.119 176.658 174.600 -0.103 0.000 1.043 1198 S CA 2.207 60.326 58.200 -0.135 0.000 1.074 1198 S CB -1.002 62.147 63.200 -0.084 0.000 0.962 1198 S HN 0.824 nan 8.310 nan 0.000 0.433 1199 G N 0.763 109.499 108.800 -0.108 0.000 2.517 1199 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.222 1199 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.222 1199 G C 0.688 175.555 174.900 -0.055 0.000 1.109 1199 G CA 0.832 45.888 45.100 -0.073 0.000 0.746 1199 G HN 0.582 nan 8.290 nan 0.000 0.576 1200 I N 0.133 120.661 120.570 -0.069 0.000 2.353 1200 I HA 0.300 4.470 4.170 -0.000 0.000 0.293 1200 I C 0.314 176.474 176.117 0.072 0.000 0.992 1200 I CA -0.835 60.473 61.300 0.014 0.000 1.268 1200 I CB 1.330 39.362 38.000 0.054 0.000 1.387 1200 I HN -0.149 nan 8.210 nan 0.000 0.478 1201 K N 6.116 126.562 120.400 0.078 0.000 2.448 1201 K HA -0.019 4.301 4.320 -0.000 0.000 0.278 1201 K C -0.059 176.605 176.600 0.107 0.000 1.009 1201 K CA 0.470 56.804 56.287 0.079 0.000 0.995 1201 K CB 0.212 32.750 32.500 0.063 0.000 0.917 1201 K HN 0.654 nan 8.250 nan 0.000 0.481 1202 D N 2.573 123.029 120.400 0.094 0.000 2.751 1202 D HA -0.269 4.371 4.640 -0.000 0.000 0.233 1202 D C 0.486 176.851 176.300 0.109 0.000 1.149 1202 D CA 0.701 54.750 54.000 0.082 0.000 0.682 1202 D CB -1.016 39.810 40.800 0.043 0.000 1.068 1202 D HN 0.555 nan 8.370 nan 0.000 0.429 1203 F N 1.122 121.071 119.950 -0.002 0.000 2.010 1203 F HA -0.266 4.261 4.527 -0.000 0.000 0.296 1203 F C 3.032 178.829 175.800 -0.005 0.000 1.146 1203 F CA 3.111 61.105 58.000 -0.010 0.000 1.181 1203 F CB -0.170 38.821 39.000 -0.015 0.000 0.965 1203 F HN 0.166 nan 8.300 nan 0.000 0.480 1204 R N 0.530 121.078 120.500 0.080 0.000 2.185 1204 R HA -0.228 4.112 4.340 -0.000 0.000 0.247 1204 R C 2.045 178.297 176.300 -0.080 0.000 1.159 1204 R CA 2.097 58.179 56.100 -0.030 0.000 0.988 1204 R CB -1.581 28.755 30.300 0.060 0.000 0.871 1204 R HN 0.559 nan 8.270 nan 0.000 0.458 1205 K N -0.179 120.193 120.400 -0.047 0.000 2.044 1205 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 1205 K C 2.475 179.035 176.600 -0.066 0.000 1.049 1205 K CA 1.490 57.755 56.287 -0.036 0.000 0.945 1205 K CB -0.201 32.292 32.500 -0.011 0.000 0.724 1205 K HN 0.544 nan 8.250 nan 0.000 0.440 1206 M N 0.584 120.110 119.600 -0.124 0.000 2.065 1206 M HA -0.204 4.276 4.480 -0.000 0.000 0.259 1206 M C 1.611 177.804 176.300 -0.178 0.000 1.069 1206 M CA 1.778 56.994 55.300 -0.141 0.000 1.110 1206 M CB -0.421 32.057 32.600 -0.202 0.000 1.328 1206 M HN 0.120 nan 8.290 nan 0.000 0.405 1207 L N 0.512 121.518 121.223 -0.362 0.000 2.261 1207 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 1207 L C 2.793 179.577 176.870 -0.142 0.000 1.114 1207 L CA 1.000 55.652 54.840 -0.314 0.000 0.777 1207 L CB -0.903 40.916 42.059 -0.400 0.000 0.910 1207 L HN 0.581 nan 8.230 nan 0.000 0.440 1208 A N -0.809 121.963 122.820 -0.079 0.000 1.943 1208 A HA -0.194 4.126 4.320 -0.000 0.000 0.213 1208 A C 2.071 179.671 177.584 0.028 0.000 1.181 1208 A CA 1.066 53.090 52.037 -0.021 0.000 0.653 1208 A CB -0.531 18.466 19.000 -0.005 0.000 0.833 1208 A HN 0.506 nan 8.150 nan 0.000 0.451 1209 H N -0.474 118.569 119.070 -0.046 0.000 2.321 1209 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 1209 H C 1.947 177.294 175.328 0.032 0.000 1.087 1209 H CA 2.391 58.440 56.048 0.001 0.000 1.319 1209 H CB -0.668 29.099 29.762 0.009 0.000 1.379 1209 H HN 0.384 nan 8.280 nan 0.000 0.501 1210 C N 1.037 120.288 119.300 -0.081 0.000 2.413 1210 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 1210 C C 2.572 177.520 174.990 -0.071 0.000 1.228 1210 C CA 1.352 60.278 59.018 -0.153 0.000 1.731 1210 C CB -0.793 26.782 27.740 -0.275 0.000 2.042 1210 C HN 0.707 nan 8.230 nan 0.000 0.468 1211 E N 0.594 120.756 120.200 -0.063 0.000 2.171 1211 E HA -0.211 4.139 4.350 -0.000 0.000 0.197 1211 E C 2.250 178.835 176.600 -0.026 0.000 0.997 1211 E CA 1.425 57.805 56.400 -0.033 0.000 0.810 1211 E CB -0.208 29.474 29.700 -0.031 0.000 0.738 1211 E HN 0.719 nan 8.360 nan 0.000 0.467 1212 A N 0.708 123.503 122.820 -0.042 0.000 2.016 1212 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 1212 A C 2.244 179.797 177.584 -0.051 0.000 1.162 1212 A CA 1.109 53.123 52.037 -0.037 0.000 0.662 1212 A CB -0.014 18.970 19.000 -0.026 0.000 0.812 1212 A HN 0.222 nan 8.150 nan 0.000 0.450 1213 V N -3.805 116.057 119.914 -0.085 0.000 3.621 1213 V HA 0.219 4.339 4.120 -0.000 0.000 0.285 1213 V C 0.502 176.589 176.094 -0.011 0.000 1.346 1213 V CA 0.339 62.590 62.300 -0.082 0.000 1.104 1213 V CB -0.589 31.122 31.823 -0.188 0.000 0.913 1213 V HN 0.162 nan 8.190 nan 0.000 0.432 1214 T N 3.322 117.908 114.554 0.054 0.000 2.780 1214 T HA 0.337 4.687 4.350 -0.000 0.000 0.294 1214 T C -1.533 173.184 174.700 0.028 0.000 0.949 1214 T CA -0.466 61.692 62.100 0.098 0.000 1.074 1214 T CB 1.589 70.529 68.868 0.120 0.000 0.910 1214 T HN 0.188 nan 8.240 nan 0.000 0.501 1215 P HA -0.174 nan 4.420 nan 0.000 0.219 1215 P C 1.439 178.740 177.300 0.000 0.000 1.161 1215 P CA 1.234 64.329 63.100 -0.008 0.000 0.909 1215 P CB -0.128 31.564 31.700 -0.013 0.000 0.793 1216 I N -5.445 115.132 120.570 0.012 0.000 3.444 1216 I HA 0.115 4.285 4.170 -0.000 0.000 0.287 1216 I C -0.007 176.114 176.117 0.008 0.000 1.302 1216 I CA 0.284 61.589 61.300 0.009 0.000 1.368 1216 I CB -0.470 37.537 38.000 0.013 0.000 1.048 1216 I HN -0.168 nan 8.210 nan 0.000 0.487 1217 R N 2.130 122.635 120.500 0.008 0.000 3.525 1217 R HA -0.184 4.156 4.340 -0.000 0.000 0.276 1217 R C -0.451 175.850 176.300 0.002 0.000 1.116 1217 R CA 1.248 57.350 56.100 0.003 0.000 0.745 1217 R CB -2.098 28.201 30.300 -0.002 0.000 1.185 1217 R HN 0.919 nan 8.270 nan 0.000 0.454 1218 R N -2.923 117.581 120.500 0.007 0.000 2.664 1218 R HA 0.325 4.665 4.340 -0.000 0.000 0.260 1218 R C -0.678 175.624 176.300 0.003 0.000 1.062 1218 R CA -0.473 55.628 56.100 0.002 0.000 0.902 1218 R CB 0.769 31.073 30.300 0.006 0.000 1.258 1218 R HN 0.010 nan 8.270 nan 0.000 0.465 1219 T N -0.297 114.251 114.554 -0.009 0.000 2.899 1219 T HA 0.416 4.766 4.350 -0.000 0.000 0.295 1219 T C 1.045 175.752 174.700 0.010 0.000 1.033 1219 T CA -0.435 61.657 62.100 -0.014 0.000 1.084 1219 T CB 1.161 70.003 68.868 -0.042 0.000 0.979 1219 T HN 0.661 nan 8.240 nan 0.000 0.532 1220 V N 0.474 120.402 119.914 0.023 0.000 3.185 1220 V HA 0.620 4.740 4.120 -0.000 0.000 0.305 1220 V C 0.644 176.764 176.094 0.043 0.000 1.090 1220 V CA -0.535 61.788 62.300 0.038 0.000 1.107 1220 V CB 0.198 32.051 31.823 0.050 0.000 1.061 1220 V HN 1.258 nan 8.190 nan 0.000 0.480 1221 T N -0.126 114.457 114.554 0.048 0.000 2.949 1221 T HA 0.579 4.929 4.350 -0.000 0.000 0.287 1221 T C 0.986 175.724 174.700 0.064 0.000 1.034 1221 T CA -0.120 62.012 62.100 0.054 0.000 1.018 1221 T CB 1.494 70.391 68.868 0.048 0.000 1.135 1221 T HN 1.020 nan 8.240 nan 0.000 0.532 1222 I N -1.527 119.087 120.570 0.073 0.000 2.614 1222 I HA 0.047 4.216 4.170 -0.000 0.000 0.258 1222 I C 1.928 178.088 176.117 0.072 0.000 1.189 1222 I CA 1.006 62.356 61.300 0.082 0.000 1.462 1222 I CB -0.584 37.479 38.000 0.106 0.000 1.092 1222 I HN 0.485 nan 8.210 nan 0.000 0.442 1223 E N 1.993 122.230 120.200 0.062 0.000 2.017 1223 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 1223 E C 1.830 178.463 176.600 0.056 0.000 0.997 1223 E CA 1.755 58.185 56.400 0.050 0.000 0.804 1223 E CB -0.425 29.300 29.700 0.043 0.000 0.757 1223 E HN 0.507 nan 8.360 nan 0.000 0.448 1224 D N -0.190 120.243 120.400 0.055 0.000 2.127 1224 D HA -0.171 4.469 4.640 -0.000 0.000 0.190 1224 D C 2.038 178.379 176.300 0.069 0.000 1.000 1224 D CA 1.492 55.525 54.000 0.056 0.000 0.839 1224 D CB -0.508 40.323 40.800 0.051 0.000 0.955 1224 D HN 0.033 nan 8.370 nan 0.000 0.446 1225 V N 0.875 120.833 119.914 0.074 0.000 2.332 1225 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 1225 V C 2.563 178.714 176.094 0.094 0.000 1.055 1225 V CA 2.056 64.406 62.300 0.084 0.000 1.038 1225 V CB -1.125 30.748 31.823 0.082 0.000 0.651 1225 V HN 0.271 nan 8.190 nan 0.000 0.450 1226 G N 0.229 109.080 108.800 0.084 0.000 2.440 1226 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.218 1226 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.218 1226 G C 1.451 176.417 174.900 0.111 0.000 1.154 1226 G CA 1.003 46.152 45.100 0.083 0.000 0.767 1226 G HN 0.521 nan 8.290 nan 0.000 0.552 1227 N N 0.846 119.616 118.700 0.117 0.000 2.142 1227 N HA -0.063 4.677 4.740 -0.000 0.000 0.186 1227 N C 2.564 178.209 175.510 0.225 0.000 1.023 1227 N CA 1.297 54.448 53.050 0.169 0.000 0.852 1227 N CB -0.421 38.143 38.487 0.128 0.000 0.998 1227 N HN 0.219 nan 8.380 nan 0.000 0.424 1228 S N 0.848 116.650 115.700 0.170 0.000 2.382 1228 S HA -0.033 4.437 4.470 -0.000 0.000 0.228 1228 S C 2.066 176.829 174.600 0.272 0.000 1.027 1228 S CA 1.034 59.359 58.200 0.209 0.000 0.991 1228 S CB -0.213 63.071 63.200 0.140 0.000 0.823 1228 S HN 0.490 nan 8.310 nan 0.000 0.469 1229 A N 1.677 124.615 122.820 0.196 0.000 1.898 1229 A HA 0.209 4.529 4.320 -0.000 0.000 0.216 1229 A C 2.380 180.077 177.584 0.189 0.000 1.181 1229 A CA 1.509 53.644 52.037 0.162 0.000 0.620 1229 A CB -1.118 17.954 19.000 0.120 0.000 0.819 1229 A HN 0.496 nan 8.150 nan 0.000 0.442 1230 A N -0.686 122.275 122.820 0.234 0.000 1.883 1230 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 1230 A C 2.063 179.971 177.584 0.540 0.000 1.186 1230 A CA 1.824 54.030 52.037 0.282 0.000 0.624 1230 A CB -0.810 18.327 19.000 0.228 0.000 0.822 1230 A HN 0.822 nan 8.150 nan 0.000 0.444 1231 F N 0.581 120.767 119.950 0.394 0.000 2.075 1231 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 1231 F C 1.778 177.631 175.800 0.088 0.000 1.113 1231 F CA 1.778 59.865 58.000 0.145 0.000 1.218 1231 F CB -0.486 38.503 39.000 -0.020 0.000 0.984 1231 F HN 0.114 nan 8.300 nan 0.000 0.472 1232 L N -0.503 120.652 121.223 -0.115 0.000 2.450 1232 L HA -0.226 4.114 4.340 -0.000 0.000 0.224 1232 L C 1.557 178.320 176.870 -0.178 0.000 1.149 1232 L CA 0.533 55.210 54.840 -0.272 0.000 0.816 1232 L CB -0.708 41.335 42.059 -0.026 0.000 0.932 1232 L HN 0.334 nan 8.230 nan 0.000 0.449 1233 C N -1.007 118.257 119.300 -0.059 0.000 3.000 1233 C HA 0.193 4.653 4.460 -0.000 0.000 0.286 1233 C C 1.402 176.386 174.990 -0.010 0.000 1.343 1233 C CA -0.496 58.504 59.018 -0.031 0.000 1.742 1233 C CB -0.862 26.893 27.740 0.024 0.000 2.200 1233 C HN 0.501 nan 8.230 nan 0.000 0.621 1234 S N -0.381 115.309 115.700 -0.017 0.000 2.664 1234 S HA 0.400 4.870 4.470 -0.000 0.000 0.304 1234 S C 0.171 174.722 174.600 -0.082 0.000 1.099 1234 S CA -0.280 57.950 58.200 0.051 0.000 1.003 1234 S CB 1.084 64.464 63.200 0.300 0.000 1.092 1234 S HN 0.171 nan 8.310 nan 0.000 0.525 1235 D N 0.810 121.188 120.400 -0.037 0.000 2.309 1235 D HA 0.003 4.643 4.640 -0.000 0.000 0.212 1235 D C 1.649 177.891 176.300 -0.096 0.000 0.968 1235 D CA 0.641 54.600 54.000 -0.068 0.000 0.882 1235 D CB -0.413 40.368 40.800 -0.033 0.000 0.918 1235 D HN 0.516 nan 8.370 nan 0.000 0.503 1236 L N 0.527 121.686 121.223 -0.107 0.000 2.261 1236 L HA -0.130 4.210 4.340 -0.000 0.000 0.216 1236 L C 1.582 178.369 176.870 -0.139 0.000 1.114 1236 L CA 1.143 55.929 54.840 -0.090 0.000 0.777 1236 L CB -0.461 41.550 42.059 -0.082 0.000 0.910 1236 L HN 0.052 nan 8.230 nan 0.000 0.440 1237 S N -1.563 113.901 115.700 -0.395 0.000 2.588 1237 S HA 0.368 4.838 4.470 -0.000 0.000 0.245 1237 S C 1.462 175.920 174.600 -0.237 0.000 1.021 1237 S CA 0.046 57.963 58.200 -0.472 0.000 1.006 1237 S CB 0.724 63.295 63.200 -1.047 0.000 0.830 1237 S HN 0.200 nan 8.310 nan 0.000 0.468 1238 A N 1.416 124.147 122.820 -0.148 0.000 2.131 1238 A HA 0.203 4.523 4.320 -0.000 0.000 0.220 1238 A C 2.010 179.548 177.584 -0.078 0.000 1.158 1238 A CA 1.320 53.294 52.037 -0.105 0.000 0.665 1238 A CB -1.061 17.894 19.000 -0.076 0.000 0.795 1238 A HN 0.730 nan 8.150 nan 0.000 0.460 1239 G N -0.992 107.773 108.800 -0.060 0.000 2.880 1239 G HA2 0.341 4.301 3.960 -0.000 0.000 0.209 1239 G HA3 0.341 4.301 3.960 -0.000 0.000 0.209 1239 G C 0.438 175.318 174.900 -0.032 0.000 1.157 1239 G CA -0.079 44.999 45.100 -0.036 0.000 0.779 1239 G HN 0.436 nan 8.290 nan 0.000 0.539 1240 I N 1.158 121.697 120.570 -0.051 0.000 2.321 1240 I HA 0.487 4.657 4.170 -0.000 0.000 0.291 1240 I C -0.466 175.618 176.117 -0.055 0.000 0.998 1240 I CA -0.435 60.843 61.300 -0.037 0.000 1.227 1240 I CB 1.882 39.869 38.000 -0.021 0.000 1.368 1240 I HN -0.041 nan 8.210 nan 0.000 0.466 1241 S N 3.836 119.513 115.700 -0.037 0.000 2.543 1241 S HA 0.615 5.085 4.470 -0.000 0.000 0.273 1241 S C 0.188 174.771 174.600 -0.027 0.000 1.152 1241 S CA 0.266 58.440 58.200 -0.043 0.000 0.910 1241 S CB 1.588 64.753 63.200 -0.059 0.000 1.105 1241 S HN 1.123 nan 8.310 nan 0.000 0.465 1242 G N 2.495 111.285 108.800 -0.018 0.000 2.136 1242 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.242 1242 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.242 1242 G C -0.284 174.625 174.900 0.016 0.000 0.989 1242 G CA 0.617 45.714 45.100 -0.005 0.000 0.682 1242 G HN 0.846 nan 8.290 nan 0.000 0.522 1243 E N -0.239 119.975 120.200 0.023 0.000 2.179 1243 E HA 0.612 4.962 4.350 -0.000 0.000 0.275 1243 E C -0.013 176.613 176.600 0.043 0.000 0.945 1243 E CA -0.698 55.725 56.400 0.038 0.000 0.792 1243 E CB 1.698 31.424 29.700 0.043 0.000 1.125 1243 E HN 0.278 nan 8.360 nan 0.000 0.397 1244 V N 5.585 125.525 119.914 0.044 0.000 2.259 1244 V HA 0.215 4.335 4.120 -0.000 0.000 0.267 1244 V C -0.530 175.569 176.094 0.008 0.000 1.051 1244 V CA -0.796 61.504 62.300 0.000 0.000 0.830 1244 V CB 0.948 32.754 31.823 -0.028 0.000 1.080 1244 V HN 0.541 nan 8.190 nan 0.000 0.467 1245 V N 4.660 124.594 119.914 0.032 0.000 2.455 1245 V HA 0.194 4.314 4.120 -0.000 0.000 0.273 1245 V C 0.203 176.322 176.094 0.042 0.000 1.045 1245 V CA -0.493 61.863 62.300 0.093 0.000 0.976 1245 V CB 0.158 32.050 31.823 0.116 0.000 0.993 1245 V HN 0.794 nan 8.190 nan 0.000 0.475 1246 H N 3.139 122.234 119.070 0.042 0.000 2.864 1246 H HA 0.351 4.907 4.556 -0.000 0.000 0.281 1246 H C -0.053 175.301 175.328 0.044 0.000 1.093 1246 H CA -0.249 55.822 56.048 0.039 0.000 1.453 1246 H CB 0.940 30.719 29.762 0.029 0.000 1.462 1246 H HN 0.390 nan 8.280 nan 0.000 0.480 1247 V N 4.589 124.578 119.914 0.126 0.000 2.205 1247 V HA 0.085 4.205 4.120 -0.000 0.000 0.263 1247 V C 0.025 176.181 176.094 0.104 0.000 1.138 1247 V CA -0.344 62.017 62.300 0.101 0.000 1.059 1247 V CB 0.145 32.017 31.823 0.081 0.000 1.232 1247 V HN 0.884 nan 8.190 nan 0.000 0.469 1248 D N 1.344 121.821 120.400 0.128 0.000 2.620 1248 D HA 0.181 4.821 4.640 -0.000 0.000 0.260 1248 D C 1.240 177.614 176.300 0.123 0.000 1.367 1248 D CA 0.242 54.317 54.000 0.126 0.000 0.805 1248 D CB 0.576 41.474 40.800 0.163 0.000 1.096 1248 D HN 0.515 nan 8.370 nan 0.000 0.488 1249 G N 0.289 109.142 108.800 0.090 0.000 2.179 1249 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.257 1249 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.257 1249 G C 1.228 176.170 174.900 0.071 0.000 1.010 1249 G CA 0.627 45.768 45.100 0.069 0.000 0.736 1249 G HN 1.466 nan 8.290 nan 0.000 0.513 1250 G N -1.698 107.148 108.800 0.075 0.000 2.157 1250 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.248 1250 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.248 1250 G C 0.997 175.915 174.900 0.031 0.000 0.979 1250 G CA 1.049 46.167 45.100 0.031 0.000 0.650 1250 G HN 1.554 nan 8.290 nan 0.000 0.529 1251 F N 2.907 122.839 119.950 -0.030 0.000 2.091 1251 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 1251 F C 2.691 178.461 175.800 -0.049 0.000 1.103 1251 F CA 2.864 60.840 58.000 -0.040 0.000 1.228 1251 F CB -0.349 38.636 39.000 -0.024 0.000 0.984 1251 F HN 0.436 nan 8.300 nan 0.000 0.477 1252 S N 0.582 116.277 115.700 -0.008 0.000 2.423 1252 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 1252 S C 1.751 176.219 174.600 -0.221 0.000 1.014 1252 S CA 1.166 59.288 58.200 -0.131 0.000 0.965 1252 S CB -1.208 61.969 63.200 -0.037 0.000 0.785 1252 S HN 0.556 nan 8.310 nan 0.000 0.495 1253 I N 0.192 120.646 120.570 -0.194 0.000 3.226 1253 I HA 0.501 4.671 4.170 -0.000 0.000 0.277 1253 I C 0.914 176.930 176.117 -0.168 0.000 1.243 1253 I CA -0.887 60.311 61.300 -0.171 0.000 1.459 1253 I CB -0.896 37.022 38.000 -0.137 0.000 1.093 1253 I HN 0.294 nan 8.210 nan 0.000 0.453 1254 A N 1.093 123.785 122.820 -0.214 0.000 2.264 1254 A HA 0.913 5.233 4.320 -0.000 0.000 0.304 1254 A C -0.052 177.395 177.584 -0.229 0.000 1.100 1254 A CA 0.048 51.967 52.037 -0.197 0.000 0.839 1254 A CB 0.443 19.329 19.000 -0.189 0.000 1.121 1254 A HN 0.593 nan 8.150 nan 0.000 0.496 1255 A N 0.297 123.019 122.820 -0.163 0.000 2.549 1255 A HA 0.632 4.952 4.320 -0.000 0.000 0.297 1255 A C 0.041 177.567 177.584 -0.096 0.000 1.061 1255 A CA -0.333 51.620 52.037 -0.139 0.000 0.690 1255 A CB 0.373 19.311 19.000 -0.103 0.000 1.287 1255 A HN 1.514 nan 8.150 nan 0.000 0.402 1256 M N 0.999 120.556 119.600 -0.071 0.000 2.253 1256 M HA -0.204 4.275 4.480 -0.000 0.000 0.199 1256 M C 0.344 176.621 176.300 -0.038 0.000 0.342 1256 M CA 0.632 55.911 55.300 -0.036 0.000 0.417 1256 M CB -1.470 31.116 32.600 -0.024 0.000 1.338 1256 M HN 0.816 nan 8.290 nan 0.000 0.920 1257 N N 1.657 120.322 118.700 -0.059 0.000 2.466 1257 N HA -0.006 4.734 4.740 -0.000 0.000 0.211 1257 N C 0.839 176.332 175.510 -0.029 0.000 1.256 1257 N CA -0.150 52.867 53.050 -0.056 0.000 0.840 1257 N CB 0.241 38.676 38.487 -0.087 0.000 1.079 1257 N HN 0.663 nan 8.380 nan 0.000 0.466 1258 E N 0.000 120.198 120.200 -0.003 0.000 2.725 1258 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1258 E CA 0.000 56.414 56.400 0.023 0.000 0.976 1258 E CB 0.000 29.716 29.700 0.027 0.000 0.812 1258 E HN 0.000 nan 8.360 nan 0.000 0.440