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 1i30_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 IRTXXXXXXX DATA SEQUENCE XFRKMLAHCE AVTPIRRTVT IEDVGNSAAF LCSDLSAGIS GEVVHVDGGF DATA SEQUENCE SIAAMN 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 0.000 174.845 174.900 -0.092 0.000 0.946 1002 G CA 0.000 45.008 45.100 -0.152 0.000 0.502 1003 F N -0.892 119.057 119.950 -0.002 0.000 2.771 1003 F HA 0.404 4.931 4.527 -0.000 0.000 0.299 1003 F C 1.258 177.050 175.800 -0.014 0.000 1.177 1003 F CA 0.154 58.154 58.000 -0.001 0.000 1.450 1003 F CB -0.131 38.882 39.000 0.020 0.000 1.114 1003 F HN 0.162 nan 8.300 nan 0.000 0.587 1004 L N -0.438 120.726 121.223 -0.099 0.000 2.858 1004 L HA 0.261 4.601 4.340 -0.000 0.000 0.251 1004 L C 0.679 177.518 176.870 -0.051 0.000 1.149 1004 L CA -0.247 54.570 54.840 -0.039 0.000 0.955 1004 L CB -0.022 41.982 42.059 -0.093 0.000 1.289 1004 L HN -0.066 nan 8.230 nan 0.000 0.542 1005 S N 0.483 116.149 115.700 -0.057 0.000 2.563 1005 S HA 0.256 4.726 4.470 -0.000 0.000 0.294 1005 S C 1.241 175.820 174.600 -0.035 0.000 1.279 1005 S CA 0.930 59.103 58.200 -0.046 0.000 1.069 1005 S CB 0.734 63.913 63.200 -0.036 0.000 0.828 1005 S HN 0.628 nan 8.310 nan 0.000 0.497 1006 G N 2.415 111.190 108.800 -0.043 0.000 2.213 1006 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.236 1006 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.236 1006 G C -0.182 174.667 174.900 -0.085 0.000 0.991 1006 G CA -0.314 44.754 45.100 -0.054 0.000 0.629 1006 G HN 0.535 nan 8.290 nan 0.000 0.517 1007 K N 0.911 121.264 120.400 -0.079 0.000 2.227 1007 K HA 0.512 4.832 4.320 -0.000 0.000 0.280 1007 K C 0.214 176.719 176.600 -0.158 0.000 1.041 1007 K CA -0.489 55.736 56.287 -0.102 0.000 0.905 1007 K CB 1.322 33.790 32.500 -0.053 0.000 1.068 1007 K HN 0.324 nan 8.250 nan 0.000 0.470 1008 R N 3.230 123.551 120.500 -0.299 0.000 2.239 1008 R HA 0.433 4.773 4.340 -0.000 0.000 0.332 1008 R C -0.202 175.906 176.300 -0.320 0.000 0.988 1008 R CA -0.286 55.421 56.100 -0.655 0.000 0.859 1008 R CB 0.520 29.963 30.300 -1.429 0.000 1.148 1008 R HN 0.481 nan 8.270 nan 0.000 0.482 1009 I N 3.766 124.376 120.570 0.067 0.000 2.433 1009 I HA 0.240 4.410 4.170 -0.000 0.000 0.292 1009 I C -0.590 175.827 176.117 0.499 0.000 1.001 1009 I CA -1.212 60.286 61.300 0.330 0.000 1.119 1009 I CB 1.883 39.993 38.000 0.184 0.000 1.289 1009 I HN 0.292 nan 8.210 nan 0.000 0.438 1010 L N 8.123 129.690 121.223 0.574 0.000 2.305 1010 L HA 0.473 4.813 4.340 -0.000 0.000 0.281 1010 L C -0.675 176.318 176.870 0.204 0.000 1.085 1010 L CA 0.039 55.068 54.840 0.314 0.000 0.813 1010 L CB 1.176 43.411 42.059 0.293 0.000 1.157 1010 L HN 0.319 nan 8.230 nan 0.000 0.436 1011 V N 4.232 124.115 119.914 -0.051 0.000 2.448 1011 V HA 0.581 4.701 4.120 -0.000 0.000 0.295 1011 V C 0.283 176.397 176.094 0.033 0.000 1.025 1011 V CA -0.283 62.003 62.300 -0.023 0.000 0.859 1011 V CB 1.547 33.255 31.823 -0.190 0.000 0.988 1011 V HN 0.931 nan 8.190 nan 0.000 0.431 1012 T N 0.384 115.001 114.554 0.104 0.000 2.948 1012 T HA 0.689 5.039 4.350 -0.000 0.000 0.285 1012 T C 0.916 175.673 174.700 0.096 0.000 1.019 1012 T CA 0.118 62.265 62.100 0.078 0.000 1.013 1012 T CB 1.642 70.526 68.868 0.027 0.000 1.117 1012 T HN 1.923 nan 8.240 nan 0.000 0.533 1013 G N -0.053 108.792 108.800 0.076 0.000 2.143 1013 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.248 1013 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.248 1013 G C 0.014 174.993 174.900 0.131 0.000 0.991 1013 G CA -0.035 45.109 45.100 0.072 0.000 0.689 1013 G HN 1.095 nan 8.290 nan 0.000 0.522 1014 V N 0.330 120.369 119.914 0.209 0.000 2.455 1014 V HA 0.574 4.694 4.120 -0.000 0.000 0.273 1014 V C 1.141 177.355 176.094 0.200 0.000 1.045 1014 V CA 1.055 63.512 62.300 0.263 0.000 0.976 1014 V CB 1.137 33.203 31.823 0.406 0.000 0.993 1014 V HN 0.965 nan 8.190 nan 0.000 0.475 1015 A N 4.236 127.151 122.820 0.158 0.000 2.242 1015 A HA 0.581 4.901 4.320 -0.000 0.000 0.205 1015 A C 0.630 178.276 177.584 0.105 0.000 1.353 1015 A CA 0.640 52.737 52.037 0.101 0.000 1.005 1015 A CB 0.521 19.554 19.000 0.055 0.000 1.127 1015 A HN 0.991 nan 8.150 nan 0.000 0.498 1016 S N -1.716 114.055 115.700 0.118 0.000 2.587 1016 S HA 0.394 4.864 4.470 -0.000 0.000 0.269 1016 S C 0.056 174.528 174.600 -0.213 0.000 1.154 1016 S CA -0.031 58.212 58.200 0.073 0.000 0.824 1016 S CB 1.110 64.311 63.200 0.002 0.000 1.118 1016 S HN 0.111 nan 8.310 nan 0.000 0.462 1017 K N -0.580 119.563 120.400 -0.428 0.000 2.360 1017 K HA 0.036 4.356 4.320 -0.000 0.000 0.201 1017 K C 1.003 177.381 176.600 -0.370 0.000 1.046 1017 K CA 0.950 56.618 56.287 -1.030 0.000 0.945 1017 K CB -0.383 31.734 32.500 -0.638 0.000 0.750 1017 K HN 0.505 nan 8.250 nan 0.000 0.464 1018 L N 0.418 121.554 121.223 -0.144 0.000 2.270 1018 L HA 0.060 4.400 4.340 -0.000 0.000 0.210 1018 L C 0.662 177.557 176.870 0.042 0.000 1.104 1018 L CA 0.925 55.755 54.840 -0.017 0.000 0.804 1018 L CB -0.445 41.599 42.059 -0.026 0.000 0.937 1018 L HN -0.117 nan 8.230 nan 0.000 0.450 1019 S N -0.089 115.635 115.700 0.040 0.000 2.571 1019 S HA -0.069 4.401 4.470 -0.000 0.000 0.298 1019 S C 1.830 176.514 174.600 0.140 0.000 1.280 1019 S CA -0.042 58.213 58.200 0.092 0.000 1.052 1019 S CB 0.349 63.621 63.200 0.121 0.000 0.799 1019 S HN 0.156 nan 8.310 nan 0.000 0.501 1020 I N 2.326 122.959 120.570 0.105 0.000 2.252 1020 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 1020 I C 2.461 178.646 176.117 0.114 0.000 1.102 1020 I CA 1.394 62.753 61.300 0.099 0.000 1.385 1020 I CB -0.546 37.502 38.000 0.079 0.000 1.064 1020 I HN 0.805 nan 8.210 nan 0.000 0.414 1021 A N -0.139 122.759 122.820 0.129 0.000 2.076 1021 A HA -0.280 4.040 4.320 -0.000 0.000 0.220 1021 A C 2.194 179.888 177.584 0.182 0.000 1.160 1021 A CA 1.420 53.544 52.037 0.146 0.000 0.653 1021 A CB -0.832 18.262 19.000 0.158 0.000 0.801 1021 A HN 0.553 nan 8.150 nan 0.000 0.455 1022 Y N 0.490 120.824 120.300 0.057 0.000 2.184 1022 Y HA 0.051 4.601 4.550 -0.000 0.000 0.290 1022 Y C 2.439 178.339 175.900 -0.001 0.000 1.129 1022 Y CA 1.347 59.447 58.100 0.000 0.000 1.144 1022 Y CB -0.854 37.535 38.460 -0.118 0.000 0.995 1022 Y HN 0.214 nan 8.280 nan 0.000 0.513 1023 G N 0.543 109.302 108.800 -0.068 0.000 2.432 1023 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 1023 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 1023 G C 1.747 176.586 174.900 -0.101 0.000 1.135 1023 G CA 1.253 46.274 45.100 -0.131 0.000 0.767 1023 G HN 0.499 nan 8.290 nan 0.000 0.550 1024 I N 1.136 121.694 120.570 -0.020 0.000 2.252 1024 I HA -0.149 4.021 4.170 -0.000 0.000 0.245 1024 I C 3.263 179.383 176.117 0.006 0.000 1.102 1024 I CA 0.938 62.250 61.300 0.020 0.000 1.385 1024 I CB -0.195 37.843 38.000 0.064 0.000 1.064 1024 I HN 0.252 nan 8.210 nan 0.000 0.414 1025 A N 0.255 123.072 122.820 -0.004 0.000 1.930 1025 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 1025 A C 2.247 179.834 177.584 0.005 0.000 1.175 1025 A CA 1.374 53.438 52.037 0.045 0.000 0.627 1025 A CB -0.507 18.630 19.000 0.228 0.000 0.815 1025 A HN 0.463 nan 8.150 nan 0.000 0.443 1026 Q N -0.495 119.202 119.800 -0.172 0.000 2.016 1026 Q HA -0.096 4.244 4.340 -0.000 0.000 0.200 1026 Q C 2.515 178.505 176.000 -0.017 0.000 0.978 1026 Q CA 1.336 57.063 55.803 -0.126 0.000 0.833 1026 Q CB -0.456 28.103 28.738 -0.298 0.000 0.895 1026 Q HN 0.642 nan 8.270 nan 0.000 0.427 1027 A N 1.326 124.119 122.820 -0.045 0.000 1.884 1027 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 1027 A C 2.145 179.707 177.584 -0.037 0.000 1.197 1027 A CA 1.952 53.977 52.037 -0.021 0.000 0.637 1027 A CB -0.691 18.319 19.000 0.016 0.000 0.827 1027 A HN 0.319 nan 8.150 nan 0.000 0.450 1028 M N -2.090 117.510 119.600 -0.001 0.000 2.159 1028 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 1028 M C 2.240 178.528 176.300 -0.021 0.000 1.063 1028 M CA 2.006 57.296 55.300 -0.016 0.000 1.110 1028 M CB -0.571 32.050 32.600 0.036 0.000 1.374 1028 M HN 0.759 nan 8.290 nan 0.000 0.411 1029 H N 0.553 119.600 119.070 -0.038 0.000 2.293 1029 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 1029 H C 2.112 177.407 175.328 -0.055 0.000 1.082 1029 H CA 2.098 58.138 56.048 -0.014 0.000 1.308 1029 H CB -0.168 29.610 29.762 0.026 0.000 1.375 1029 H HN 0.181 nan 8.280 nan 0.000 0.495 1030 R N 0.270 120.651 120.500 -0.197 0.000 2.119 1030 R HA -0.138 4.202 4.340 -0.000 0.000 0.246 1030 R C 1.074 177.205 176.300 -0.282 0.000 1.146 1030 R CA 1.842 57.799 56.100 -0.238 0.000 0.962 1030 R CB -0.030 30.200 30.300 -0.116 0.000 0.863 1030 R HN 0.396 nan 8.270 nan 0.000 0.442 1031 E N -0.749 119.253 120.200 -0.330 0.000 2.463 1031 E HA 0.048 4.398 4.350 -0.000 0.000 0.191 1031 E C 0.781 177.168 176.600 -0.356 0.000 1.083 1031 E CA 0.739 56.844 56.400 -0.491 0.000 0.872 1031 E CB 0.512 29.616 29.700 -0.994 0.000 0.966 1031 E HN 0.657 nan 8.360 nan 0.000 0.491 1032 G N 0.705 109.343 108.800 -0.270 0.000 2.141 1032 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.242 1032 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.242 1032 G C 0.512 175.352 174.900 -0.100 0.000 0.982 1032 G CA 0.131 45.122 45.100 -0.182 0.000 0.662 1032 G HN 0.515 nan 8.290 nan 0.000 0.527 1033 A N -0.236 122.540 122.820 -0.073 0.000 2.351 1033 A HA 0.655 4.974 4.320 -0.000 0.000 0.257 1033 A C 0.366 178.003 177.584 0.089 0.000 1.087 1033 A CA 0.118 52.155 52.037 0.000 0.000 0.798 1033 A CB 0.440 19.450 19.000 0.017 0.000 1.033 1033 A HN 0.442 nan 8.150 nan 0.000 0.488 1034 E N 0.645 120.903 120.200 0.098 0.000 2.174 1034 E HA 0.504 4.854 4.350 -0.000 0.000 0.282 1034 E C -0.936 175.883 176.600 0.364 0.000 0.992 1034 E CA -0.139 56.395 56.400 0.224 0.000 0.803 1034 E CB 1.018 30.831 29.700 0.188 0.000 1.090 1034 E HN 0.553 nan 8.360 nan 0.000 0.396 1035 L N 1.597 123.059 121.223 0.398 0.000 2.313 1035 L HA 0.830 5.170 4.340 -0.000 0.000 0.268 1035 L C -0.280 176.687 176.870 0.162 0.000 1.010 1035 L CA -1.029 53.990 54.840 0.298 0.000 0.814 1035 L CB 1.721 43.772 42.059 -0.013 0.000 1.304 1035 L HN 0.502 nan 8.230 nan 0.000 0.441 1036 A N 1.021 123.735 122.820 -0.177 0.000 2.475 1036 A HA 0.879 5.199 4.320 -0.000 0.000 0.301 1036 A C -1.492 175.855 177.584 -0.395 0.000 1.059 1036 A CA -0.326 51.476 52.037 -0.391 0.000 0.710 1036 A CB 1.282 19.742 19.000 -0.899 0.000 1.288 1036 A HN 0.451 nan 8.150 nan 0.000 0.408 1037 F N 0.122 120.024 119.950 -0.080 0.000 2.593 1037 F HA 0.769 5.296 4.527 -0.000 0.000 0.320 1037 F C 0.814 176.609 175.800 -0.010 0.000 1.060 1037 F CA -0.139 57.863 58.000 0.003 0.000 0.940 1037 F CB 2.722 41.757 39.000 0.058 0.000 1.268 1037 F HN 0.680 nan 8.300 nan 0.000 0.475 1038 T N -1.203 113.477 114.554 0.211 0.000 2.916 1038 T HA 0.794 5.144 4.350 -0.000 0.000 0.292 1038 T C -1.544 173.273 174.700 0.194 0.000 1.064 1038 T CA -0.793 61.352 62.100 0.075 0.000 1.011 1038 T CB 2.017 70.815 68.868 -0.117 0.000 1.152 1038 T HN 0.599 nan 8.240 nan 0.000 0.510 1039 Y N -1.121 119.164 120.300 -0.025 0.000 2.513 1039 Y HA 0.552 5.102 4.550 -0.000 0.000 0.340 1039 Y C 1.059 176.925 175.900 -0.057 0.000 1.055 1039 Y CA -1.333 56.750 58.100 -0.028 0.000 1.020 1039 Y CB 1.612 40.048 38.460 -0.040 0.000 1.301 1039 Y HN 0.751 nan 8.280 nan 0.000 0.453 1040 Q N 2.091 121.871 119.800 -0.034 0.000 2.119 1040 Q HA -0.090 4.250 4.340 -0.000 0.000 0.201 1040 Q C -0.604 175.331 176.000 -0.107 0.000 0.972 1040 Q CA 2.091 57.824 55.803 -0.116 0.000 0.847 1040 Q CB 0.177 28.868 28.738 -0.078 0.000 0.903 1040 Q HN 0.957 nan 8.270 nan 0.000 0.433 1041 N N -2.086 116.646 118.700 0.052 0.000 3.364 1041 N HA 0.072 4.811 4.740 -0.000 0.000 0.294 1041 N C -0.637 174.987 175.510 0.191 0.000 1.562 1041 N CA -0.229 52.863 53.050 0.069 0.000 0.862 1041 N CB -0.120 38.365 38.487 -0.002 0.000 1.691 1041 N HN -0.253 nan 8.380 nan 0.000 0.572 1042 D N -0.210 120.246 120.400 0.094 0.000 2.182 1042 D HA -0.159 4.481 4.640 -0.000 0.000 0.201 1042 D C 1.218 177.515 176.300 -0.005 0.000 0.986 1042 D CA 1.249 55.279 54.000 0.049 0.000 0.847 1042 D CB 0.113 40.921 40.800 0.012 0.000 0.942 1042 D HN 0.619 nan 8.370 nan 0.000 0.467 1043 K N 0.140 120.537 120.400 -0.005 0.000 2.097 1043 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 1043 K C 1.434 178.004 176.600 -0.049 0.000 1.050 1043 K CA 0.622 56.889 56.287 -0.033 0.000 0.938 1043 K CB 0.139 32.622 32.500 -0.029 0.000 0.718 1043 K HN -0.008 nan 8.250 nan 0.000 0.442 1044 L N 1.127 122.341 121.223 -0.015 0.000 2.554 1044 L HA 0.124 4.464 4.340 -0.000 0.000 0.225 1044 L C 1.945 178.733 176.870 -0.137 0.000 1.104 1044 L CA 0.892 55.709 54.840 -0.037 0.000 0.866 1044 L CB -0.174 41.910 42.059 0.041 0.000 1.047 1044 L HN 0.100 nan 8.230 nan 0.000 0.468 1045 K N 0.132 120.393 120.400 -0.232 0.000 2.044 1045 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 1045 K C 2.003 178.301 176.600 -0.504 0.000 1.049 1045 K CA 1.671 57.540 56.287 -0.696 0.000 0.927 1045 K CB -0.318 31.717 32.500 -0.775 0.000 0.713 1045 K HN 0.357 nan 8.250 nan 0.000 0.443 1046 G N 0.963 109.560 108.800 -0.338 0.000 2.421 1046 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 1046 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 1046 G C 1.585 176.268 174.900 -0.362 0.000 1.171 1046 G CA 0.962 45.879 45.100 -0.305 0.000 0.775 1046 G HN 0.275 nan 8.290 nan 0.000 0.543 1047 R N 0.344 120.625 120.500 -0.365 0.000 2.091 1047 R HA -0.024 4.316 4.340 -0.000 0.000 0.238 1047 R C 2.533 178.449 176.300 -0.640 0.000 1.136 1047 R CA 1.655 57.433 56.100 -0.536 0.000 0.959 1047 R CB -0.919 29.150 30.300 -0.384 0.000 0.856 1047 R HN 0.243 nan 8.270 nan 0.000 0.437 1048 V N 0.866 120.555 119.914 -0.375 0.000 2.453 1048 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 1048 V C 2.039 177.927 176.094 -0.342 0.000 1.048 1048 V CA 2.040 64.181 62.300 -0.265 0.000 1.049 1048 V CB -0.486 31.282 31.823 -0.090 0.000 0.672 1048 V HN 0.399 nan 8.190 nan 0.000 0.457 1049 E N 0.127 120.111 120.200 -0.360 0.000 2.077 1049 E HA -0.284 4.066 4.350 -0.000 0.000 0.193 1049 E C 2.245 178.674 176.600 -0.285 0.000 0.989 1049 E CA 1.461 57.681 56.400 -0.300 0.000 0.800 1049 E CB -0.128 29.404 29.700 -0.281 0.000 0.746 1049 E HN 0.551 nan 8.360 nan 0.000 0.452 1050 E N 0.466 120.456 120.200 -0.350 0.000 2.110 1050 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 1050 E C 1.547 178.023 176.600 -0.208 0.000 0.988 1050 E CA 1.150 57.362 56.400 -0.313 0.000 0.804 1050 E CB -0.151 29.299 29.700 -0.418 0.000 0.745 1050 E HN 0.146 nan 8.360 nan 0.000 0.458 1051 F N 0.297 120.103 119.950 -0.240 0.000 2.234 1051 F HA 0.227 4.754 4.527 -0.000 0.000 0.296 1051 F C 2.357 177.914 175.800 -0.405 0.000 1.089 1051 F CA 0.701 58.555 58.000 -0.243 0.000 1.343 1051 F CB -1.304 37.577 39.000 -0.198 0.000 1.040 1051 F HN 0.139 nan 8.300 nan 0.000 0.498 1052 A N 0.186 122.737 122.820 -0.449 0.000 1.940 1052 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 1052 A C 2.473 179.953 177.584 -0.174 0.000 1.176 1052 A CA 1.920 53.624 52.037 -0.555 0.000 0.631 1052 A CB -1.203 17.530 19.000 -0.446 0.000 0.814 1052 A HN 0.284 nan 8.150 nan 0.000 0.446 1053 A N -0.703 122.039 122.820 -0.130 0.000 1.873 1053 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 1053 A C 2.105 179.664 177.584 -0.042 0.000 1.186 1053 A CA 1.627 53.624 52.037 -0.068 0.000 0.616 1053 A CB -0.589 18.368 19.000 -0.072 0.000 0.823 1053 A HN 0.641 nan 8.150 nan 0.000 0.442 1054 Q N -0.589 119.198 119.800 -0.022 0.000 2.170 1054 Q HA 0.031 4.371 4.340 -0.000 0.000 0.203 1054 Q C 1.350 177.298 176.000 -0.087 0.000 0.976 1054 Q CA 0.902 56.703 55.803 -0.002 0.000 0.858 1054 Q CB -0.191 28.599 28.738 0.086 0.000 0.907 1054 Q HN 0.602 nan 8.270 nan 0.000 0.433 1055 L N -0.479 120.655 121.223 -0.148 0.000 2.629 1055 L HA 0.190 4.530 4.340 -0.000 0.000 0.230 1055 L C 0.738 177.410 176.870 -0.330 0.000 1.151 1055 L CA 0.244 54.842 54.840 -0.404 0.000 0.924 1055 L CB -0.080 41.861 42.059 -0.197 0.000 1.137 1055 L HN 0.409 nan 8.230 nan 0.000 0.457 1056 G N 0.275 109.016 108.800 -0.099 0.000 2.147 1056 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 1056 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 1056 G C 0.186 175.140 174.900 0.089 0.000 1.005 1056 G CA 0.551 45.668 45.100 0.028 0.000 0.713 1056 G HN 0.384 nan 8.290 nan 0.000 0.515 1057 S N -0.180 115.576 115.700 0.093 0.000 2.568 1057 S HA 0.620 5.090 4.470 -0.000 0.000 0.302 1057 S C 0.172 174.813 174.600 0.067 0.000 1.082 1057 S CA 0.202 58.489 58.200 0.146 0.000 1.009 1057 S CB 1.517 64.917 63.200 0.333 0.000 1.069 1057 S HN 0.576 nan 8.310 nan 0.000 0.500 1058 D N 2.815 123.244 120.400 0.048 0.000 2.673 1058 D HA 0.167 4.807 4.640 -0.000 0.000 0.278 1058 D C -0.391 175.893 176.300 -0.026 0.000 1.393 1058 D CA -0.102 53.899 54.000 0.000 0.000 0.805 1058 D CB -0.314 40.483 40.800 -0.004 0.000 1.110 1058 D HN 0.447 nan 8.370 nan 0.000 0.476 1059 I N 1.055 121.609 120.570 -0.027 0.000 2.337 1059 I HA 0.293 4.463 4.170 -0.000 0.000 0.285 1059 I C -0.737 175.381 176.117 0.001 0.000 1.041 1059 I CA -0.913 60.319 61.300 -0.113 0.000 1.199 1059 I CB 1.922 39.717 38.000 -0.342 0.000 1.370 1059 I HN -0.226 nan 8.210 nan 0.000 0.470 1060 V N 7.894 127.816 119.914 0.014 0.000 2.385 1060 V HA 0.417 4.537 4.120 -0.000 0.000 0.277 1060 V C -0.165 176.035 176.094 0.177 0.000 1.012 1060 V CA -0.321 62.040 62.300 0.102 0.000 0.832 1060 V CB 1.602 33.422 31.823 -0.006 0.000 1.028 1060 V HN 0.503 nan 8.190 nan 0.000 0.436 1061 L N 3.289 124.605 121.223 0.154 0.000 2.334 1061 L HA 0.619 4.959 4.340 -0.000 0.000 0.273 1061 L C 0.084 176.791 176.870 -0.271 0.000 1.013 1061 L CA -0.582 54.272 54.840 0.023 0.000 0.816 1061 L CB 1.781 43.749 42.059 -0.151 0.000 1.278 1061 L HN 0.457 nan 8.230 nan 0.000 0.431 1062 Q N 1.824 121.293 119.800 -0.551 0.000 2.293 1062 Q HA 0.333 4.673 4.340 -0.000 0.000 0.251 1062 Q C -1.313 174.339 176.000 -0.580 0.000 0.930 1062 Q CA -0.029 55.122 55.803 -1.086 0.000 0.893 1062 Q CB 1.707 30.005 28.738 -0.733 0.000 1.215 1062 Q HN 0.767 nan 8.270 nan 0.000 0.425 1063 C N 4.161 123.146 119.300 -0.525 0.000 2.947 1063 C HA 0.280 4.739 4.460 -0.000 0.000 0.401 1063 C C -1.683 173.158 174.990 -0.248 0.000 1.019 1063 C CA -0.752 58.064 59.018 -0.336 0.000 1.230 1063 C CB 1.320 28.855 27.740 -0.342 0.000 1.644 1063 C HN 0.902 nan 8.230 nan 0.000 0.523 1064 D N 3.833 124.126 120.400 -0.178 0.000 2.472 1064 D HA 0.231 4.871 4.640 -0.000 0.000 0.234 1064 D C 1.289 177.547 176.300 -0.070 0.000 1.088 1064 D CA -0.187 53.741 54.000 -0.121 0.000 0.882 1064 D CB 1.549 42.287 40.800 -0.103 0.000 1.037 1064 D HN 0.716 nan 8.370 nan 0.000 0.520 1065 V N 2.285 122.171 119.914 -0.048 0.000 3.284 1065 V HA -0.100 4.020 4.120 -0.000 0.000 0.273 1065 V C 1.833 177.970 176.094 0.071 0.000 1.178 1065 V CA 1.588 63.899 62.300 0.018 0.000 1.177 1065 V CB -1.163 30.695 31.823 0.059 0.000 0.793 1065 V HN 0.465 nan 8.190 nan 0.000 0.536 1066 A N -0.272 122.573 122.820 0.043 0.000 2.119 1066 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 1066 A C 1.066 178.692 177.584 0.070 0.000 1.152 1066 A CA 0.602 52.681 52.037 0.071 0.000 0.708 1066 A CB -0.160 18.861 19.000 0.036 0.000 0.805 1066 A HN 0.658 nan 8.150 nan 0.000 0.460 1067 E N 0.274 120.499 120.200 0.043 0.000 2.165 1067 E HA 0.211 4.561 4.350 -0.000 0.000 0.266 1067 E C -0.760 175.871 176.600 0.051 0.000 0.889 1067 E CA -0.563 55.860 56.400 0.038 0.000 0.756 1067 E CB 1.372 31.075 29.700 0.004 0.000 1.131 1067 E HN 0.119 nan 8.360 nan 0.000 0.411 1068 D N 2.351 122.797 120.400 0.077 0.000 2.123 1068 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 1068 D C 1.659 177.993 176.300 0.056 0.000 0.992 1068 D CA 1.671 55.725 54.000 0.090 0.000 0.833 1068 D CB 0.114 40.974 40.800 0.099 0.000 0.954 1068 D HN 0.565 nan 8.370 nan 0.000 0.455 1069 A N 0.191 123.031 122.820 0.033 0.000 1.930 1069 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 1069 A C 2.308 179.888 177.584 -0.007 0.000 1.175 1069 A CA 1.919 53.966 52.037 0.017 0.000 0.627 1069 A CB -0.699 18.306 19.000 0.009 0.000 0.815 1069 A HN 0.218 nan 8.150 nan 0.000 0.443 1070 S N -0.479 115.206 115.700 -0.025 0.000 2.382 1070 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 1070 S C 1.858 176.399 174.600 -0.097 0.000 1.027 1070 S CA 1.371 59.529 58.200 -0.070 0.000 0.991 1070 S CB -0.540 62.609 63.200 -0.084 0.000 0.823 1070 S HN 0.497 nan 8.310 nan 0.000 0.469 1071 I N 1.322 121.861 120.570 -0.052 0.000 2.202 1071 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 1071 I C 2.145 178.271 176.117 0.016 0.000 1.091 1071 I CA 1.254 62.517 61.300 -0.060 0.000 1.368 1071 I CB -0.430 37.601 38.000 0.051 0.000 1.058 1071 I HN 0.242 nan 8.210 nan 0.000 0.410 1072 D N 0.565 121.013 120.400 0.080 0.000 2.097 1072 D HA -0.146 4.494 4.640 -0.000 0.000 0.195 1072 D C 2.210 178.553 176.300 0.071 0.000 0.989 1072 D CA 1.668 55.743 54.000 0.124 0.000 0.827 1072 D CB -0.431 40.421 40.800 0.088 0.000 0.966 1072 D HN 0.262 nan 8.370 nan 0.000 0.456 1073 T N 1.528 116.083 114.554 0.002 0.000 2.684 1073 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 1073 T C 1.837 176.496 174.700 -0.069 0.000 1.036 1073 T CA 0.972 63.056 62.100 -0.026 0.000 1.148 1073 T CB -0.180 68.660 68.868 -0.047 0.000 0.863 1073 T HN 0.101 nan 8.240 nan 0.000 0.436 1074 M N 0.373 119.877 119.600 -0.160 0.000 2.108 1074 M HA -0.066 4.414 4.480 -0.000 0.000 0.261 1074 M C 1.586 177.725 176.300 -0.268 0.000 1.066 1074 M CA 1.795 56.926 55.300 -0.281 0.000 1.107 1074 M CB -0.776 31.549 32.600 -0.458 0.000 1.356 1074 M HN 0.232 nan 8.290 nan 0.000 0.406 1075 F N 0.394 120.296 119.950 -0.079 0.000 2.407 1075 F HA 0.055 4.582 4.527 -0.000 0.000 0.299 1075 F C 2.575 178.355 175.800 -0.033 0.000 1.097 1075 F CA 1.031 58.994 58.000 -0.063 0.000 1.422 1075 F CB -1.152 37.841 39.000 -0.011 0.000 1.067 1075 F HN 0.247 nan 8.300 nan 0.000 0.539 1076 A N -0.349 122.553 122.820 0.135 0.000 1.929 1076 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 1076 A C 2.193 179.800 177.584 0.039 0.000 1.176 1076 A CA 1.388 53.475 52.037 0.084 0.000 0.628 1076 A CB -0.585 18.447 19.000 0.054 0.000 0.816 1076 A HN 0.351 nan 8.150 nan 0.000 0.444 1077 E N -0.741 119.453 120.200 -0.009 0.000 2.051 1077 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 1077 E C 1.960 178.525 176.600 -0.057 0.000 0.991 1077 E CA 1.279 57.653 56.400 -0.044 0.000 0.799 1077 E CB -0.228 29.422 29.700 -0.083 0.000 0.748 1077 E HN 0.495 nan 8.360 nan 0.000 0.449 1078 L N 0.507 121.683 121.223 -0.078 0.000 2.046 1078 L HA -0.064 4.276 4.340 -0.000 0.000 0.208 1078 L C 2.167 179.033 176.870 -0.006 0.000 1.077 1078 L CA 2.068 56.833 54.840 -0.126 0.000 0.747 1078 L CB -0.709 41.251 42.059 -0.165 0.000 0.896 1078 L HN 0.105 nan 8.230 nan 0.000 0.432 1079 G N -1.354 107.495 108.800 0.082 0.000 2.535 1079 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 1079 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 1079 G C 1.610 176.575 174.900 0.109 0.000 1.122 1079 G CA 0.659 45.841 45.100 0.137 0.000 0.769 1079 G HN 0.273 nan 8.290 nan 0.000 0.549 1080 K N -0.407 120.030 120.400 0.061 0.000 2.305 1080 K HA 0.190 4.510 4.320 -0.000 0.000 0.199 1080 K C 2.045 178.684 176.600 0.065 0.000 1.047 1080 K CA 0.444 56.763 56.287 0.052 0.000 0.976 1080 K CB 0.109 32.622 32.500 0.023 0.000 0.765 1080 K HN 0.179 nan 8.250 nan 0.000 0.474 1081 V N -1.450 118.501 119.914 0.062 0.000 3.572 1081 V HA 0.228 4.348 4.120 -0.000 0.000 0.260 1081 V C -1.027 175.270 176.094 0.339 0.000 1.324 1081 V CA 0.023 62.381 62.300 0.097 0.000 1.068 1081 V CB 0.317 32.102 31.823 -0.062 0.000 0.837 1081 V HN 0.225 nan 8.190 nan 0.000 0.450 1082 W N 0.783 122.106 121.300 0.038 0.000 2.237 1082 W HA 0.490 5.150 4.660 -0.000 0.000 0.289 1082 W C -2.261 174.332 176.519 0.123 0.000 0.988 1082 W CA -2.640 54.750 57.345 0.076 0.000 1.671 1082 W CB 0.412 29.895 29.460 0.038 0.000 1.746 1082 W HN 0.137 nan 8.180 nan 0.000 0.380 1083 P HA -0.184 nan 4.420 nan 0.000 0.218 1083 P C 0.155 177.599 177.300 0.239 0.000 1.146 1083 P CA 1.948 65.173 63.100 0.208 0.000 0.820 1083 P CB 0.478 32.261 31.700 0.138 0.000 0.778 1084 K N -1.373 119.189 120.400 0.269 0.000 2.527 1084 K HA 0.470 4.790 4.320 -0.000 0.000 0.260 1084 K C -0.723 176.064 176.600 0.312 0.000 0.937 1084 K CA -0.632 55.800 56.287 0.243 0.000 0.826 1084 K CB 2.406 34.944 32.500 0.064 0.000 1.359 1084 K HN -0.090 nan 8.250 nan 0.000 0.434 1085 F N -1.525 118.412 119.950 -0.022 0.000 2.950 1085 F HA 0.502 5.029 4.527 -0.000 0.000 0.327 1085 F C -0.381 175.356 175.800 -0.104 0.000 1.197 1085 F CA -1.122 56.785 58.000 -0.155 0.000 0.954 1085 F CB 0.773 39.786 39.000 0.022 0.000 1.442 1085 F HN 0.322 nan 8.300 nan 0.000 0.509 1086 D N 0.123 120.422 120.400 -0.168 0.000 2.593 1086 D HA 0.464 5.104 4.640 -0.000 0.000 0.241 1086 D C 0.428 176.617 176.300 -0.184 0.000 1.257 1086 D CA 0.604 54.467 54.000 -0.227 0.000 0.828 1086 D CB 0.844 41.555 40.800 -0.148 0.000 1.049 1086 D HN 1.069 nan 8.370 nan 0.000 0.490 1087 G N 1.440 110.127 108.800 -0.188 0.000 2.343 1087 G HA2 0.180 4.140 3.960 -0.000 0.000 0.465 1087 G HA3 0.180 4.140 3.960 -0.000 0.000 0.465 1087 G C -1.397 173.756 174.900 0.421 0.000 1.282 1087 G CA -0.919 44.160 45.100 -0.035 0.000 0.996 1087 G HN 0.149 nan 8.290 nan 0.000 0.521 1088 F N -2.358 117.763 119.950 0.285 0.000 2.693 1088 F HA 0.789 5.316 4.527 -0.000 0.000 0.309 1088 F C -0.754 175.210 175.800 0.273 0.000 1.129 1088 F CA -1.569 56.631 58.000 0.332 0.000 0.948 1088 F CB 1.317 40.583 39.000 0.442 0.000 1.315 1088 F HN 0.576 nan 8.300 nan 0.000 0.447 1089 V N 2.267 122.485 119.914 0.507 0.000 2.394 1089 V HA 0.271 4.391 4.120 -0.000 0.000 0.282 1089 V C -0.592 175.806 176.094 0.506 0.000 1.031 1089 V CA -0.427 62.098 62.300 0.375 0.000 0.881 1089 V CB 1.040 32.992 31.823 0.214 0.000 0.982 1089 V HN 0.938 nan 8.190 nan 0.000 0.451 1090 H N 4.220 123.510 119.070 0.366 0.000 2.661 1090 H HA 0.367 4.923 4.556 -0.000 0.000 0.290 1090 H C -0.411 174.973 175.328 0.093 0.000 1.082 1090 H CA -0.062 56.161 56.048 0.291 0.000 1.234 1090 H CB 1.399 31.388 29.762 0.379 0.000 1.387 1090 H HN 0.596 nan 8.280 nan 0.000 0.476 1091 S N 7.471 123.110 115.700 -0.102 0.000 2.143 1091 S HA 0.378 4.847 4.470 -0.000 0.000 0.188 1091 S C -0.473 174.034 174.600 -0.154 0.000 1.431 1091 S CA -0.626 57.528 58.200 -0.078 0.000 1.253 1091 S CB -0.700 62.517 63.200 0.030 0.000 1.137 1091 S HN 0.574 nan 8.310 nan 0.000 0.457 1092 I N 1.689 122.050 120.570 -0.348 0.000 2.569 1092 I HA 0.707 4.877 4.170 -0.000 0.000 0.296 1092 I C 0.350 176.416 176.117 -0.084 0.000 1.028 1092 I CA -0.923 60.240 61.300 -0.228 0.000 1.082 1092 I CB 2.296 40.101 38.000 -0.325 0.000 1.264 1092 I HN 0.520 nan 8.210 nan 0.000 0.429 1093 G N 4.983 113.795 108.800 0.021 0.000 2.759 1093 G HA2 0.691 4.651 3.960 -0.000 0.000 0.297 1093 G HA3 0.691 4.651 3.960 -0.000 0.000 0.297 1093 G C -2.011 173.013 174.900 0.206 0.000 1.434 1093 G CA -0.405 44.749 45.100 0.091 0.000 0.980 1093 G HN 0.470 nan 8.290 nan 0.000 0.531 1094 F N 0.935 120.870 119.950 -0.025 0.000 2.680 1094 F HA 0.643 5.170 4.527 -0.000 0.000 0.315 1094 F C -1.144 174.634 175.800 -0.036 0.000 1.099 1094 F CA -0.381 57.603 58.000 -0.026 0.000 1.033 1094 F CB 1.657 40.651 39.000 -0.010 0.000 1.285 1094 F HN 1.045 nan 8.300 nan 0.000 0.457 1095 A N 5.453 127.734 122.820 -0.898 0.000 2.488 1095 A HA 0.792 5.112 4.320 -0.000 0.000 0.298 1095 A C -3.088 173.875 177.584 -1.036 0.000 1.044 1095 A CA -1.795 49.792 52.037 -0.750 0.000 0.693 1095 A CB 1.570 20.334 19.000 -0.394 0.000 1.272 1095 A HN 0.391 nan 8.150 nan 0.000 0.402 1096 P HA 0.114 nan 4.420 nan 0.000 0.264 1096 P C 1.468 178.616 177.300 -0.253 0.000 1.183 1096 P CA 1.093 63.939 63.100 -0.424 0.000 0.763 1096 P CB 0.799 32.404 31.700 -0.159 0.000 0.807 1097 G N 3.281 111.995 108.800 -0.144 0.000 2.728 1097 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.224 1097 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.224 1097 G C 1.079 175.946 174.900 -0.054 0.000 1.139 1097 G CA 1.094 46.154 45.100 -0.067 0.000 0.761 1097 G HN 0.453 nan 8.290 nan 0.000 0.621 1098 D N -0.098 120.277 120.400 -0.042 0.000 2.348 1098 D HA 0.001 4.641 4.640 -0.000 0.000 0.216 1098 D C 2.638 178.921 176.300 -0.028 0.000 0.970 1098 D CA 0.342 54.327 54.000 -0.025 0.000 0.889 1098 D CB -0.024 40.767 40.800 -0.015 0.000 0.912 1098 D HN 0.277 nan 8.370 nan 0.000 0.524 1099 Q N -0.132 119.637 119.800 -0.052 0.000 2.167 1099 Q HA 0.006 4.346 4.340 -0.000 0.000 0.202 1099 Q C 1.445 177.437 176.000 -0.013 0.000 0.970 1099 Q CA 0.546 56.328 55.803 -0.035 0.000 0.855 1099 Q CB 0.120 28.816 28.738 -0.071 0.000 0.911 1099 Q HN 0.379 nan 8.270 nan 0.000 0.438 1100 L N 2.368 123.571 121.223 -0.033 0.000 2.928 1100 L HA 0.173 4.513 4.340 -0.000 0.000 0.236 1100 L C -0.123 176.768 176.870 0.035 0.000 1.290 1100 L CA -0.018 54.818 54.840 -0.006 0.000 1.099 1100 L CB -0.399 41.636 42.059 -0.040 0.000 1.437 1100 L HN 0.120 nan 8.230 nan 0.000 0.493 1101 D N -0.973 119.451 120.400 0.040 0.000 2.937 1101 D HA 0.468 5.108 4.640 -0.000 0.000 0.215 1101 D C -0.064 176.264 176.300 0.047 0.000 1.274 1101 D CA 0.100 54.130 54.000 0.048 0.000 0.869 1101 D CB 2.410 43.232 40.800 0.037 0.000 1.675 1101 D HN 0.125 nan 8.370 nan 0.000 0.538 1102 G N 2.029 110.862 108.800 0.056 0.000 2.631 1102 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.504 1102 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.504 1102 G C -0.557 174.384 174.900 0.068 0.000 1.306 1102 G CA -0.384 44.745 45.100 0.050 0.000 0.897 1102 G HN 0.870 nan 8.290 nan 0.000 0.520 1103 D N -0.316 120.117 120.400 0.055 0.000 2.583 1103 D HA -0.003 4.637 4.640 -0.000 0.000 0.232 1103 D C 1.366 177.713 176.300 0.077 0.000 1.128 1103 D CA 0.536 54.577 54.000 0.069 0.000 0.859 1103 D CB 0.399 41.221 40.800 0.037 0.000 1.169 1103 D HN 0.577 nan 8.370 nan 0.000 0.481 1104 Y N 4.564 124.890 120.300 0.043 0.000 2.097 1104 Y HA -0.261 4.289 4.550 -0.000 0.000 0.282 1104 Y C 1.882 177.810 175.900 0.048 0.000 1.152 1104 Y CA 1.742 59.872 58.100 0.050 0.000 1.136 1104 Y CB -0.579 37.919 38.460 0.064 0.000 0.975 1104 Y HN 0.321 nan 8.280 nan 0.000 0.498 1105 V N 1.328 120.978 119.914 -0.441 0.000 2.407 1105 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 1105 V C 2.117 178.035 176.094 -0.292 0.000 1.055 1105 V CA 2.158 64.173 62.300 -0.474 0.000 1.049 1105 V CB -0.777 30.953 31.823 -0.155 0.000 0.662 1105 V HN 0.464 nan 8.190 nan 0.000 0.455 1106 N N 0.564 119.168 118.700 -0.160 0.000 2.216 1106 N HA -0.046 4.694 4.740 -0.000 0.000 0.183 1106 N C 1.870 177.318 175.510 -0.103 0.000 1.017 1106 N CA 1.564 54.552 53.050 -0.102 0.000 0.861 1106 N CB -0.427 38.030 38.487 -0.049 0.000 0.986 1106 N HN 0.490 nan 8.380 nan 0.000 0.428 1107 A N 0.966 123.723 122.820 -0.105 0.000 1.929 1107 A HA 0.011 4.330 4.320 -0.000 0.000 0.216 1107 A C 1.252 178.789 177.584 -0.077 0.000 1.176 1107 A CA 0.294 52.293 52.037 -0.064 0.000 0.628 1107 A CB -0.566 18.427 19.000 -0.011 0.000 0.816 1107 A HN 0.112 nan 8.150 nan 0.000 0.444 1108 V N 1.489 121.303 119.914 -0.166 0.000 2.872 1108 V HA 0.409 4.529 4.120 -0.000 0.000 0.307 1108 V C 0.502 176.563 176.094 -0.054 0.000 1.072 1108 V CA 1.041 63.285 62.300 -0.093 0.000 1.148 1108 V CB 0.999 32.701 31.823 -0.200 0.000 0.954 1108 V HN 0.769 nan 8.190 nan 0.000 0.490 1109 T N 3.001 117.568 114.554 0.021 0.000 2.883 1109 T HA 0.392 4.742 4.350 -0.000 0.000 0.301 1109 T C 0.697 175.427 174.700 0.051 0.000 1.158 1109 T CA -0.511 61.595 62.100 0.009 0.000 1.007 1109 T CB 1.435 70.308 68.868 0.007 0.000 1.186 1109 T HN 0.600 nan 8.240 nan 0.000 0.499 1110 R N 0.061 120.560 120.500 -0.001 0.000 2.117 1110 R HA -0.130 4.210 4.340 -0.000 0.000 0.243 1110 R C 1.839 178.188 176.300 0.082 0.000 1.143 1110 R CA 1.618 57.709 56.100 -0.015 0.000 0.968 1110 R CB -0.089 30.177 30.300 -0.056 0.000 0.863 1110 R HN 0.685 nan 8.270 nan 0.000 0.444 1111 E N -0.870 119.375 120.200 0.075 0.000 2.076 1111 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 1111 E C 1.842 178.516 176.600 0.123 0.000 0.979 1111 E CA 1.166 57.622 56.400 0.093 0.000 0.807 1111 E CB -0.244 29.492 29.700 0.060 0.000 0.761 1111 E HN 0.531 nan 8.360 nan 0.000 0.454 1112 G N 0.471 109.335 108.800 0.106 0.000 2.422 1112 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 1112 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 1112 G C 1.506 176.505 174.900 0.165 0.000 1.146 1112 G CA 0.654 45.805 45.100 0.085 0.000 0.769 1112 G HN 0.279 nan 8.290 nan 0.000 0.547 1113 F N 1.492 121.488 119.950 0.078 0.000 2.084 1113 F HA 0.074 4.601 4.527 -0.000 0.000 0.296 1113 F C 2.530 178.457 175.800 0.211 0.000 1.111 1113 F CA 1.830 59.931 58.000 0.168 0.000 1.224 1113 F CB -0.121 38.943 39.000 0.107 0.000 0.991 1113 F HN -0.020 nan 8.300 nan 0.000 0.471 1114 K N 1.202 121.892 120.400 0.484 0.000 2.044 1114 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 1114 K C 2.165 178.886 176.600 0.202 0.000 1.049 1114 K CA 2.301 58.778 56.287 0.317 0.000 0.927 1114 K CB -0.834 31.793 32.500 0.211 0.000 0.713 1114 K HN 0.461 nan 8.250 nan 0.000 0.443 1115 I N 0.588 121.258 120.570 0.167 0.000 2.202 1115 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 1115 I C 2.529 178.718 176.117 0.120 0.000 1.091 1115 I CA 1.087 62.478 61.300 0.152 0.000 1.368 1115 I CB -0.424 37.665 38.000 0.148 0.000 1.058 1115 I HN 0.127 nan 8.210 nan 0.000 0.410 1116 A N 0.474 123.313 122.820 0.032 0.000 1.883 1116 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 1116 A C 2.078 179.601 177.584 -0.101 0.000 1.186 1116 A CA 2.051 54.041 52.037 -0.079 0.000 0.624 1116 A CB -1.065 17.825 19.000 -0.184 0.000 0.822 1116 A HN 0.434 nan 8.150 nan 0.000 0.444 1117 H N -1.025 117.965 119.070 -0.134 0.000 2.357 1117 H HA -0.061 4.495 4.556 -0.000 0.000 0.301 1117 H C 1.978 177.346 175.328 0.067 0.000 1.082 1117 H CA 1.665 57.655 56.048 -0.097 0.000 1.342 1117 H CB -0.257 29.371 29.762 -0.223 0.000 1.389 1117 H HN 0.657 nan 8.280 nan 0.000 0.511 1118 D N 0.013 120.545 120.400 0.220 0.000 2.084 1118 D HA -0.136 4.504 4.640 -0.000 0.000 0.194 1118 D C 1.924 178.381 176.300 0.262 0.000 0.990 1118 D CA 1.263 55.411 54.000 0.248 0.000 0.826 1118 D CB -0.018 40.897 40.800 0.191 0.000 0.971 1118 D HN 0.159 nan 8.370 nan 0.000 0.453 1119 I N 0.251 120.950 120.570 0.215 0.000 2.233 1119 I HA -0.131 4.039 4.170 -0.000 0.000 0.243 1119 I C 2.220 178.465 176.117 0.214 0.000 1.093 1119 I CA 0.941 62.369 61.300 0.213 0.000 1.380 1119 I CB -1.086 37.061 38.000 0.245 0.000 1.067 1119 I HN 0.043 nan 8.210 nan 0.000 0.413 1120 S N -0.305 115.492 115.700 0.162 0.000 2.446 1120 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 1120 S C 2.018 176.724 174.600 0.177 0.000 1.016 1120 S CA 1.092 59.383 58.200 0.150 0.000 0.943 1120 S CB 0.241 63.462 63.200 0.036 0.000 0.786 1120 S HN 0.447 nan 8.310 nan 0.000 0.508 1121 S N -0.299 115.496 115.700 0.158 0.000 2.979 1121 S HA 0.148 4.618 4.470 -0.000 0.000 0.243 1121 S C 1.542 176.257 174.600 0.191 0.000 1.036 1121 S CA -0.295 57.997 58.200 0.154 0.000 0.846 1121 S CB -0.717 62.562 63.200 0.131 0.000 0.806 1121 S HN 0.404 nan 8.310 nan 0.000 0.568 1122 Y N 3.407 123.797 120.300 0.149 0.000 2.207 1122 Y HA -0.119 4.431 4.550 -0.000 0.000 0.287 1122 Y C 2.566 178.565 175.900 0.165 0.000 1.156 1122 Y CA 2.144 60.328 58.100 0.141 0.000 1.182 1122 Y CB -0.685 37.847 38.460 0.120 0.000 0.979 1122 Y HN 0.490 nan 8.280 nan 0.000 0.521 1123 S N -0.414 115.349 115.700 0.105 0.000 2.419 1123 S HA -0.265 4.205 4.470 -0.000 0.000 0.235 1123 S C 1.965 176.615 174.600 0.083 0.000 1.019 1123 S CA 1.185 59.449 58.200 0.107 0.000 0.982 1123 S CB -1.369 62.006 63.200 0.291 0.000 0.789 1123 S HN 0.478 nan 8.310 nan 0.000 0.490 1124 F N 2.286 122.096 119.950 -0.234 0.000 2.051 1124 F HA 0.007 4.534 4.527 -0.000 0.000 0.296 1124 F C 2.502 178.225 175.800 -0.128 0.000 1.122 1124 F CA 1.223 58.995 58.000 -0.379 0.000 1.201 1124 F CB -1.022 37.649 39.000 -0.548 0.000 0.978 1124 F HN 0.180 nan 8.300 nan 0.000 0.472 1125 V N 0.447 120.221 119.914 -0.234 0.000 2.667 1125 V HA -0.081 4.039 4.120 -0.000 0.000 0.252 1125 V C 2.382 178.299 176.094 -0.295 0.000 1.065 1125 V CA 1.569 63.683 62.300 -0.310 0.000 1.083 1125 V CB -0.871 30.816 31.823 -0.226 0.000 0.692 1125 V HN 0.435 nan 8.190 nan 0.000 0.468 1126 A N -0.323 122.212 122.820 -0.476 0.000 1.902 1126 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 1126 A C 2.211 179.765 177.584 -0.049 0.000 1.181 1126 A CA 2.398 54.252 52.037 -0.304 0.000 0.623 1126 A CB -0.512 18.302 19.000 -0.310 0.000 0.818 1126 A HN 0.551 nan 8.150 nan 0.000 0.443 1127 M N -0.741 118.857 119.600 -0.003 0.000 2.175 1127 M HA -0.125 4.355 4.480 -0.000 0.000 0.264 1127 M C 2.497 178.834 176.300 0.062 0.000 1.063 1127 M CA 1.323 56.678 55.300 0.091 0.000 1.119 1127 M CB -0.331 32.202 32.600 -0.111 0.000 1.377 1127 M HN 0.493 nan 8.290 nan 0.000 0.415 1128 A N 0.224 123.092 122.820 0.080 0.000 1.933 1128 A HA -0.169 4.150 4.320 -0.000 0.000 0.218 1128 A C 2.090 179.645 177.584 -0.049 0.000 1.175 1128 A CA 1.596 53.665 52.037 0.053 0.000 0.628 1128 A CB -0.454 18.477 19.000 -0.114 0.000 0.814 1128 A HN 0.394 nan 8.150 nan 0.000 0.444 1129 K N -0.461 119.909 120.400 -0.051 0.000 1.985 1129 K HA -0.067 4.253 4.320 -0.000 0.000 0.210 1129 K C 2.349 178.923 176.600 -0.043 0.000 1.047 1129 K CA 1.159 57.426 56.287 -0.033 0.000 0.932 1129 K CB -0.364 32.139 32.500 0.005 0.000 0.716 1129 K HN 0.405 nan 8.250 nan 0.000 0.439 1130 A N 0.894 123.704 122.820 -0.016 0.000 1.986 1130 A HA -0.214 4.106 4.320 -0.000 0.000 0.220 1130 A C 2.284 179.725 177.584 -0.239 0.000 1.171 1130 A CA 1.955 53.989 52.037 -0.005 0.000 0.640 1130 A CB -0.836 18.312 19.000 0.246 0.000 0.811 1130 A HN 0.688 nan 8.150 nan 0.000 0.451 1131 C N -2.900 116.100 119.300 -0.499 0.000 3.243 1131 C HA 0.524 4.984 4.460 -0.000 0.000 0.286 1131 C C 2.074 176.929 174.990 -0.226 0.000 1.373 1131 C CA 0.040 58.726 59.018 -0.552 0.000 1.749 1131 C CB -1.087 26.026 27.740 -1.044 0.000 2.313 1131 C HN 0.620 nan 8.230 nan 0.000 0.644 1132 R N 2.714 123.120 120.500 -0.157 0.000 2.134 1132 R HA -0.208 4.132 4.340 -0.000 0.000 0.248 1132 R C 2.222 178.459 176.300 -0.106 0.000 1.143 1132 R CA 2.569 58.599 56.100 -0.116 0.000 0.957 1132 R CB -0.306 29.944 30.300 -0.083 0.000 0.867 1132 R HN 0.737 nan 8.270 nan 0.000 0.441 1133 S N -0.953 114.701 115.700 -0.077 0.000 2.607 1133 S HA -0.029 4.441 4.470 -0.000 0.000 0.224 1133 S C 1.596 176.170 174.600 -0.044 0.000 0.969 1133 S CA 0.567 58.735 58.200 -0.053 0.000 0.927 1133 S CB 0.089 63.274 63.200 -0.025 0.000 0.772 1133 S HN 0.370 nan 8.310 nan 0.000 0.533 1134 M N 0.762 120.332 119.600 -0.049 0.000 2.441 1134 M HA 0.367 4.847 4.480 -0.000 0.000 0.244 1134 M C -0.383 175.816 176.300 -0.168 0.000 1.122 1134 M CA 0.121 55.431 55.300 0.016 0.000 1.041 1134 M CB 0.113 32.874 32.600 0.269 0.000 1.438 1134 M HN 0.218 nan 8.290 nan 0.000 0.484 1135 L N 1.762 122.810 121.223 -0.292 0.000 2.319 1135 L HA 0.204 4.544 4.340 -0.000 0.000 0.280 1135 L C 0.171 176.895 176.870 -0.243 0.000 1.099 1135 L CA -0.566 54.028 54.840 -0.410 0.000 0.828 1135 L CB 0.076 41.908 42.059 -0.379 0.000 1.150 1135 L HN 0.156 nan 8.230 nan 0.000 0.442 1136 N N 4.388 122.948 118.700 -0.233 0.000 2.453 1136 N HA 0.199 4.939 4.740 -0.000 0.000 0.253 1136 N C -2.262 173.163 175.510 -0.141 0.000 1.252 1136 N CA -1.034 51.926 53.050 -0.150 0.000 0.917 1136 N CB 0.271 38.678 38.487 -0.134 0.000 1.117 1136 N HN 0.356 nan 8.380 nan 0.000 0.442 1137 P HA 0.089 nan 4.420 nan 0.000 0.272 1137 P C 0.568 177.805 177.300 -0.105 0.000 1.230 1137 P CA 0.196 63.235 63.100 -0.101 0.000 0.788 1137 P CB 0.565 32.219 31.700 -0.077 0.000 0.949 1138 G N 0.292 109.028 108.800 -0.106 0.000 2.175 1138 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 1138 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 1138 G C 0.306 175.132 174.900 -0.124 0.000 0.982 1138 G CA 0.011 45.049 45.100 -0.104 0.000 0.641 1138 G HN 0.607 nan 8.290 nan 0.000 0.527 1139 S N 0.066 115.675 115.700 -0.151 0.000 2.593 1139 S HA 0.720 5.190 4.470 -0.000 0.000 0.269 1139 S C 0.462 174.961 174.600 -0.169 0.000 1.334 1139 S CA 0.481 58.572 58.200 -0.180 0.000 1.015 1139 S CB 1.647 64.698 63.200 -0.248 0.000 0.912 1139 S HN 1.728 nan 8.310 nan 0.000 0.541 1140 A N 1.912 124.629 122.820 -0.171 0.000 2.422 1140 A HA 0.710 5.030 4.320 -0.000 0.000 0.302 1140 A C -1.164 176.294 177.584 -0.210 0.000 1.041 1140 A CA -0.699 51.241 52.037 -0.162 0.000 0.708 1140 A CB 0.813 19.740 19.000 -0.122 0.000 1.257 1140 A HN 0.707 nan 8.150 nan 0.000 0.414 1141 L N 2.212 123.291 121.223 -0.239 0.000 2.329 1141 L HA 0.733 5.073 4.340 -0.000 0.000 0.279 1141 L C -0.920 175.925 176.870 -0.040 0.000 1.014 1141 L CA -0.895 53.731 54.840 -0.357 0.000 0.814 1141 L CB 1.713 43.438 42.059 -0.557 0.000 1.257 1141 L HN 0.692 nan 8.230 nan 0.000 0.424 1142 L N 1.982 123.230 121.223 0.042 0.000 2.408 1142 L HA 0.737 5.077 4.340 -0.000 0.000 0.268 1142 L C -0.454 176.445 176.870 0.049 0.000 0.986 1142 L CA 0.269 55.162 54.840 0.088 0.000 0.820 1142 L CB 2.365 44.458 42.059 0.057 0.000 1.303 1142 L HN 0.608 nan 8.230 nan 0.000 0.411 1143 T N 3.335 117.798 114.554 -0.153 0.000 2.864 1143 T HA 0.783 5.133 4.350 -0.000 0.000 0.289 1143 T C -1.602 173.044 174.700 -0.089 0.000 1.082 1143 T CA -0.453 61.492 62.100 -0.259 0.000 1.009 1143 T CB 1.079 69.358 68.868 -0.981 0.000 1.234 1143 T HN 0.481 nan 8.240 nan 0.000 0.526 1144 L N 2.034 123.245 121.223 -0.020 0.000 2.356 1144 L HA 0.674 5.014 4.340 -0.000 0.000 0.277 1144 L C 0.084 176.981 176.870 0.045 0.000 0.996 1144 L CA -0.230 54.623 54.840 0.022 0.000 0.822 1144 L CB 1.917 44.007 42.059 0.052 0.000 1.256 1144 L HN 0.591 nan 8.230 nan 0.000 0.413 1145 S N 1.835 117.564 115.700 0.048 0.000 2.801 1145 S HA 0.782 5.252 4.470 -0.000 0.000 0.312 1145 S C -1.713 172.990 174.600 0.171 0.000 1.112 1145 S CA -0.306 57.948 58.200 0.091 0.000 0.943 1145 S CB 1.219 64.437 63.200 0.029 0.000 1.269 1145 S HN 0.449 nan 8.310 nan 0.000 0.558 1146 Y N 0.265 120.571 120.300 0.010 0.000 2.581 1146 Y HA 0.403 4.953 4.550 -0.000 0.000 0.337 1146 Y C 0.111 175.975 175.900 -0.061 0.000 1.108 1146 Y CA -0.892 57.179 58.100 -0.049 0.000 1.033 1146 Y CB 0.868 39.251 38.460 -0.128 0.000 1.318 1146 Y HN 0.516 nan 8.280 nan 0.000 0.459 1147 L N 3.741 124.322 121.223 -1.069 0.000 2.270 1147 L HA 0.016 4.356 4.340 -0.000 0.000 0.217 1147 L C 1.851 178.374 176.870 -0.578 0.000 1.107 1147 L CA 2.662 57.080 54.840 -0.705 0.000 0.772 1147 L CB -0.915 40.773 42.059 -0.618 0.000 0.902 1147 L HN 1.003 nan 8.230 nan 0.000 0.439 1148 G N -1.358 106.978 108.800 -0.773 0.000 2.535 1148 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.218 1148 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.218 1148 G C 1.530 176.446 174.900 0.028 0.000 1.122 1148 G CA 0.617 45.585 45.100 -0.219 0.000 0.769 1148 G HN 0.632 nan 8.290 nan 0.000 0.549 1149 A N 0.561 123.381 122.820 -0.000 0.000 2.014 1149 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 1149 A C 2.104 179.702 177.584 0.023 0.000 1.163 1149 A CA 1.561 53.628 52.037 0.051 0.000 0.652 1149 A CB -0.060 18.972 19.000 0.054 0.000 0.808 1149 A HN 0.469 nan 8.150 nan 0.000 0.449 1150 E N -1.100 119.094 120.200 -0.010 0.000 2.290 1150 E HA 0.091 4.441 4.350 -0.000 0.000 0.197 1150 E C 0.157 176.751 176.600 -0.009 0.000 0.948 1150 E CA -0.022 56.380 56.400 0.002 0.000 0.895 1150 E CB 0.280 29.989 29.700 0.014 0.000 0.865 1150 E HN 0.259 nan 8.360 nan 0.000 0.486 1151 R N 0.679 121.162 120.500 -0.028 0.000 2.832 1151 R HA 0.610 4.950 4.340 -0.000 0.000 0.271 1151 R C -0.592 175.707 176.300 -0.002 0.000 0.996 1151 R CA -0.951 55.140 56.100 -0.015 0.000 0.977 1151 R CB 1.098 31.388 30.300 -0.015 0.000 1.168 1151 R HN -0.012 nan 8.270 nan 0.000 0.482 1152 A N 2.608 125.433 122.820 0.009 0.000 2.347 1152 A HA 0.450 4.770 4.320 -0.000 0.000 0.287 1152 A C 0.093 177.702 177.584 0.042 0.000 1.199 1152 A CA -0.286 51.761 52.037 0.016 0.000 0.851 1152 A CB -0.201 18.805 19.000 0.011 0.000 1.118 1152 A HN 0.575 nan 8.150 nan 0.000 0.525 1153 I N 4.405 125.021 120.570 0.077 0.000 2.389 1153 I HA 0.257 4.427 4.170 -0.000 0.000 0.288 1153 I C -2.239 173.960 176.117 0.136 0.000 0.999 1153 I CA -2.208 59.152 61.300 0.100 0.000 1.129 1153 I CB 1.961 40.024 38.000 0.106 0.000 1.288 1153 I HN 0.431 nan 8.210 nan 0.000 0.444 1154 P HA -0.044 nan 4.420 nan 0.000 0.261 1154 P C 0.208 177.591 177.300 0.138 0.000 1.165 1154 P CA 0.609 63.771 63.100 0.104 0.000 0.759 1154 P CB 0.219 31.958 31.700 0.065 0.000 0.772 1155 N N 0.188 118.974 118.700 0.143 0.000 2.946 1155 N HA -0.307 4.433 4.740 -0.000 0.000 0.223 1155 N C 0.898 176.517 175.510 0.182 0.000 0.850 1155 N CA 1.470 54.608 53.050 0.145 0.000 1.057 1155 N CB -1.695 36.862 38.487 0.117 0.000 1.020 1155 N HN 0.494 nan 8.380 nan 0.000 0.616 1156 Y N 2.577 122.923 120.300 0.077 0.000 2.421 1156 Y HA -0.128 4.422 4.550 -0.000 0.000 0.292 1156 Y C 1.452 177.391 175.900 0.064 0.000 1.136 1156 Y CA 1.693 59.838 58.100 0.074 0.000 1.255 1156 Y CB 0.028 38.563 38.460 0.125 0.000 0.991 1156 Y HN 0.121 nan 8.280 nan 0.000 0.552 1157 N N -0.531 118.250 118.700 0.135 0.000 1.073 1157 N HA -0.374 4.366 4.740 -0.000 0.000 0.127 1157 N C 1.405 176.903 175.510 -0.020 0.000 0.605 1157 N CA 1.790 54.913 53.050 0.121 0.000 0.860 1157 N CB -1.421 37.251 38.487 0.307 0.000 1.302 1157 N HN 0.260 nan 8.380 nan 0.000 0.586 1158 V N 1.056 121.057 119.914 0.145 0.000 2.828 1158 V HA -0.178 3.942 4.120 -0.000 0.000 0.260 1158 V C 2.290 178.285 176.094 -0.165 0.000 1.101 1158 V CA 1.657 64.013 62.300 0.095 0.000 1.123 1158 V CB -0.391 31.557 31.823 0.209 0.000 0.704 1158 V HN 0.341 nan 8.190 nan 0.000 0.493 1159 M N -0.259 119.135 119.600 -0.343 0.000 2.394 1159 M HA 0.010 4.490 4.480 -0.000 0.000 0.264 1159 M C 2.141 178.276 176.300 -0.274 0.000 1.073 1159 M CA 1.451 56.432 55.300 -0.531 0.000 1.111 1159 M CB -1.598 30.332 32.600 -1.117 0.000 1.401 1159 M HN 0.456 nan 8.290 nan 0.000 0.448 1160 G N -0.010 108.755 108.800 -0.058 0.000 2.402 1160 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 1160 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 1160 G C 1.428 176.353 174.900 0.042 0.000 1.162 1160 G CA 0.428 45.658 45.100 0.216 0.000 0.777 1160 G HN 0.349 nan 8.290 nan 0.000 0.539 1161 L N 1.272 122.464 121.223 -0.052 0.000 2.083 1161 L HA 0.108 4.448 4.340 -0.000 0.000 0.209 1161 L C 3.212 179.979 176.870 -0.172 0.000 1.083 1161 L CA 1.680 56.509 54.840 -0.017 0.000 0.752 1161 L CB -0.640 41.489 42.059 0.117 0.000 0.899 1161 L HN 0.267 nan 8.230 nan 0.000 0.433 1162 A N -1.095 121.433 122.820 -0.487 0.000 1.929 1162 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 1162 A C 2.297 179.768 177.584 -0.189 0.000 1.176 1162 A CA 1.122 52.768 52.037 -0.652 0.000 0.628 1162 A CB -0.271 18.335 19.000 -0.658 0.000 0.816 1162 A HN 0.173 nan 8.150 nan 0.000 0.444 1163 K N 0.171 120.540 120.400 -0.053 0.000 2.097 1163 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 1163 K C 2.228 178.859 176.600 0.051 0.000 1.049 1163 K CA 1.329 57.650 56.287 0.056 0.000 0.933 1163 K CB -0.841 31.770 32.500 0.184 0.000 0.717 1163 K HN 0.442 nan 8.250 nan 0.000 0.442 1164 A N 0.974 123.824 122.820 0.050 0.000 1.902 1164 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 1164 A C 2.425 180.061 177.584 0.087 0.000 1.181 1164 A CA 2.336 54.414 52.037 0.068 0.000 0.623 1164 A CB -0.741 18.303 19.000 0.074 0.000 0.818 1164 A HN 0.361 nan 8.150 nan 0.000 0.443 1165 S N -0.722 115.029 115.700 0.086 0.000 2.368 1165 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 1165 S C 1.957 176.630 174.600 0.122 0.000 1.030 1165 S CA 1.565 59.843 58.200 0.129 0.000 0.999 1165 S CB -0.477 62.836 63.200 0.189 0.000 0.844 1165 S HN 0.504 nan 8.310 nan 0.000 0.459 1166 L N 1.900 123.174 121.223 0.084 0.000 2.017 1166 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 1166 L C 2.274 179.201 176.870 0.094 0.000 1.073 1166 L CA 2.152 57.042 54.840 0.084 0.000 0.745 1166 L CB -0.969 41.111 42.059 0.035 0.000 0.894 1166 L HN 0.360 nan 8.230 nan 0.000 0.432 1167 E N -0.550 119.695 120.200 0.075 0.000 2.204 1167 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 1167 E C 2.065 178.732 176.600 0.112 0.000 0.990 1167 E CA 0.922 57.364 56.400 0.071 0.000 0.821 1167 E CB -0.220 29.508 29.700 0.046 0.000 0.750 1167 E HN 0.679 nan 8.360 nan 0.000 0.477 1168 A N 1.197 124.107 122.820 0.150 0.000 1.970 1168 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 1168 A C 1.859 179.626 177.584 0.305 0.000 1.170 1168 A CA 1.042 53.213 52.037 0.223 0.000 0.645 1168 A CB -0.524 18.623 19.000 0.246 0.000 0.816 1168 A HN 0.218 nan 8.150 nan 0.000 0.447 1169 N N -0.056 118.792 118.700 0.245 0.000 2.104 1169 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 1169 N C 1.612 177.273 175.510 0.253 0.000 1.024 1169 N CA 1.444 54.645 53.050 0.252 0.000 0.853 1169 N CB -0.097 38.539 38.487 0.248 0.000 1.008 1169 N HN 0.207 nan 8.380 nan 0.000 0.424 1170 V N 1.294 121.357 119.914 0.249 0.000 2.332 1170 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 1170 V C 2.316 178.480 176.094 0.118 0.000 1.055 1170 V CA 1.653 64.088 62.300 0.225 0.000 1.038 1170 V CB -0.460 31.459 31.823 0.159 0.000 0.651 1170 V HN 0.346 nan 8.190 nan 0.000 0.450 1171 R N -1.590 118.965 120.500 0.091 0.000 2.062 1171 R HA -0.105 4.235 4.340 -0.000 0.000 0.229 1171 R C 2.329 178.582 176.300 -0.080 0.000 1.128 1171 R CA 1.681 57.769 56.100 -0.021 0.000 0.960 1171 R CB -0.428 29.824 30.300 -0.080 0.000 0.855 1171 R HN 0.498 nan 8.270 nan 0.000 0.432 1172 Y N 0.529 120.846 120.300 0.028 0.000 2.242 1172 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 1172 Y C 2.384 178.278 175.900 -0.011 0.000 1.137 1172 Y CA 1.341 59.450 58.100 0.015 0.000 1.181 1172 Y CB -0.128 38.350 38.460 0.029 0.000 0.989 1172 Y HN -0.016 nan 8.280 nan 0.000 0.527 1173 M N -1.050 118.616 119.600 0.111 0.000 2.175 1173 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 1173 M C 2.445 178.721 176.300 -0.041 0.000 1.063 1173 M CA 1.487 56.782 55.300 -0.007 0.000 1.119 1173 M CB -0.283 32.248 32.600 -0.114 0.000 1.377 1173 M HN 0.300 nan 8.290 nan 0.000 0.415 1174 A N 0.364 123.167 122.820 -0.029 0.000 1.898 1174 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 1174 A C 1.970 179.522 177.584 -0.054 0.000 1.181 1174 A CA 1.780 53.788 52.037 -0.048 0.000 0.620 1174 A CB -0.991 17.986 19.000 -0.038 0.000 0.819 1174 A HN 0.577 nan 8.150 nan 0.000 0.442 1175 N N 0.116 118.781 118.700 -0.058 0.000 2.309 1175 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 1175 N C 1.779 177.268 175.510 -0.035 0.000 1.018 1175 N CA 1.167 54.180 53.050 -0.062 0.000 0.876 1175 N CB -0.103 38.321 38.487 -0.104 0.000 0.972 1175 N HN 0.404 nan 8.380 nan 0.000 0.434 1176 A N 0.654 123.463 122.820 -0.017 0.000 1.903 1176 A HA 0.067 4.387 4.320 -0.000 0.000 0.213 1176 A C 2.018 179.582 177.584 -0.033 0.000 1.185 1176 A CA 0.633 52.666 52.037 -0.008 0.000 0.628 1176 A CB -0.140 18.869 19.000 0.014 0.000 0.830 1176 A HN 0.289 nan 8.150 nan 0.000 0.446 1177 M N -0.421 119.147 119.600 -0.053 0.000 2.502 1177 M HA 0.120 4.600 4.480 -0.000 0.000 0.243 1177 M C 2.003 178.259 176.300 -0.073 0.000 1.130 1177 M CA 0.546 55.802 55.300 -0.072 0.000 1.055 1177 M CB 0.065 32.603 32.600 -0.102 0.000 1.457 1177 M HN 0.442 nan 8.290 nan 0.000 0.488 1178 G N 2.257 111.019 108.800 -0.063 0.000 2.446 1178 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 1178 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 1178 G C -0.967 173.899 174.900 -0.057 0.000 1.168 1178 G CA 0.667 45.730 45.100 -0.062 0.000 0.771 1178 G HN 0.328 nan 8.290 nan 0.000 0.551 1179 P HA -0.082 nan 4.420 nan 0.000 0.220 1179 P C 1.323 178.595 177.300 -0.047 0.000 1.144 1179 P CA 1.381 64.456 63.100 -0.042 0.000 0.800 1179 P CB 0.030 31.709 31.700 -0.034 0.000 0.772 1180 E N -1.758 118.408 120.200 -0.056 0.000 2.501 1180 E HA 0.227 4.577 4.350 -0.000 0.000 0.200 1180 E C 0.807 177.362 176.600 -0.074 0.000 1.016 1180 E CA 0.377 56.740 56.400 -0.062 0.000 0.921 1180 E CB -0.478 29.183 29.700 -0.065 0.000 1.034 1180 E HN 0.117 nan 8.360 nan 0.000 0.468 1181 G N 0.746 109.501 108.800 -0.075 0.000 2.142 1181 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.225 1181 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.225 1181 G C -0.052 174.785 174.900 -0.103 0.000 1.015 1181 G CA 0.191 45.241 45.100 -0.083 0.000 0.716 1181 G HN 0.208 nan 8.290 nan 0.000 0.508 1182 V N 0.272 120.121 119.914 -0.109 0.000 2.555 1182 V HA 0.702 4.822 4.120 -0.000 0.000 0.302 1182 V C 0.585 176.607 176.094 -0.120 0.000 1.038 1182 V CA -0.895 61.326 62.300 -0.132 0.000 0.887 1182 V CB 1.725 33.456 31.823 -0.152 0.000 0.991 1182 V HN 0.393 nan 8.190 nan 0.000 0.434 1183 R N 2.420 122.844 120.500 -0.127 0.000 2.732 1183 R HA 0.871 5.211 4.340 -0.000 0.000 0.278 1183 R C -1.556 174.679 176.300 -0.108 0.000 0.976 1183 R CA -0.741 55.296 56.100 -0.106 0.000 0.963 1183 R CB 2.343 32.581 30.300 -0.103 0.000 1.150 1183 R HN 0.508 nan 8.270 nan 0.000 0.478 1184 V N 2.770 122.644 119.914 -0.068 0.000 2.569 1184 V HA 0.427 4.547 4.120 -0.000 0.000 0.301 1184 V C -0.691 175.425 176.094 0.037 0.000 1.044 1184 V CA -0.898 61.390 62.300 -0.019 0.000 0.874 1184 V CB 1.759 33.561 31.823 -0.036 0.000 1.002 1184 V HN 0.808 nan 8.190 nan 0.000 0.424 1185 N N 1.968 120.709 118.700 0.067 0.000 2.902 1185 N HA 0.895 5.635 4.740 -0.000 0.000 0.268 1185 N C -0.866 174.667 175.510 0.038 0.000 1.450 1185 N CA -0.477 52.599 53.050 0.044 0.000 0.819 1185 N CB 2.698 41.193 38.487 0.012 0.000 1.540 1185 N HN 0.802 nan 8.380 nan 0.000 0.545 1186 A N 0.292 123.112 122.820 0.001 0.000 2.539 1186 A HA 0.725 5.045 4.320 -0.000 0.000 0.296 1186 A C -1.213 176.353 177.584 -0.031 0.000 1.073 1186 A CA -0.546 51.470 52.037 -0.034 0.000 0.700 1186 A CB 1.185 20.150 19.000 -0.058 0.000 1.296 1186 A HN 0.541 nan 8.150 nan 0.000 0.405 1187 I N 1.416 121.975 120.570 -0.019 0.000 2.378 1187 I HA 0.333 4.503 4.170 -0.000 0.000 0.291 1187 I C 0.334 176.437 176.117 -0.023 0.000 0.992 1187 I CA -0.342 60.951 61.300 -0.011 0.000 1.154 1187 I CB 2.017 40.037 38.000 0.033 0.000 1.315 1187 I HN 0.559 nan 8.210 nan 0.000 0.448 1188 S N 6.145 121.798 115.700 -0.079 0.000 2.466 1188 S HA 0.616 5.086 4.470 -0.000 0.000 0.313 1188 S C -0.042 174.586 174.600 0.046 0.000 1.078 1188 S CA -0.567 57.602 58.200 -0.051 0.000 1.115 1188 S CB 0.222 63.294 63.200 -0.213 0.000 1.006 1188 S HN 0.646 nan 8.310 nan 0.000 0.487 1189 A N 3.988 126.874 122.820 0.111 0.000 2.302 1189 A HA 0.762 5.082 4.320 -0.000 0.000 0.285 1189 A C 0.845 178.553 177.584 0.206 0.000 1.105 1189 A CA -0.269 51.850 52.037 0.136 0.000 0.816 1189 A CB 0.273 19.342 19.000 0.115 0.000 1.067 1189 A HN 0.901 nan 8.150 nan 0.000 0.489 1190 G N 0.562 109.452 108.800 0.150 0.000 2.599 1190 G HA2 0.528 4.488 3.960 -0.000 0.000 0.264 1190 G HA3 0.528 4.488 3.960 -0.000 0.000 0.264 1190 G C -2.354 172.612 174.900 0.110 0.000 1.200 1190 G CA -1.220 43.961 45.100 0.135 0.000 0.896 1190 G HN 0.633 nan 8.290 nan 0.000 0.536 1191 P HA 0.216 nan 4.420 nan 0.000 0.268 1191 P C -0.720 176.644 177.300 0.106 0.000 1.204 1191 P CA 0.397 63.498 63.100 0.002 0.000 0.768 1191 P CB 0.952 32.527 31.700 -0.208 0.000 0.842 1192 I N 2.330 123.027 120.570 0.212 0.000 2.569 1192 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 1192 I C 0.836 177.054 176.117 0.168 0.000 1.088 1192 I CA -1.105 60.305 61.300 0.183 0.000 1.047 1192 I CB 2.718 40.777 38.000 0.098 0.000 1.237 1192 I HN 0.230 nan 8.210 nan 0.000 0.421 1193 R N 4.700 125.283 120.500 0.137 0.000 2.824 1193 R HA 0.126 4.466 4.340 -0.000 0.000 0.240 1193 R C -0.084 176.153 176.300 -0.105 0.000 1.548 1193 R CA 0.222 56.271 56.100 -0.084 0.000 1.119 1193 R CB -0.159 30.139 30.300 -0.003 0.000 1.189 1193 R HN 0.792 nan 8.270 nan 0.000 0.596 1204 R N 1.340 121.966 120.500 0.211 0.000 2.154 1204 R HA -0.120 4.220 4.340 -0.000 0.000 0.248 1204 R C 1.857 178.182 176.300 0.040 0.000 1.155 1204 R CA 2.851 59.026 56.100 0.125 0.000 0.979 1204 R CB -2.134 28.225 30.300 0.099 0.000 0.869 1204 R HN 0.534 nan 8.270 nan 0.000 0.452 1205 K N 0.080 120.488 120.400 0.014 0.000 2.076 1205 K HA 0.229 4.549 4.320 -0.000 0.000 0.204 1205 K C 2.296 178.871 176.600 -0.041 0.000 1.051 1205 K CA 1.470 57.755 56.287 -0.002 0.000 0.949 1205 K CB -0.522 31.977 32.500 -0.002 0.000 0.726 1205 K HN 0.614 nan 8.250 nan 0.000 0.443 1206 M N 0.083 119.601 119.600 -0.136 0.000 2.255 1206 M HA -0.194 4.286 4.480 -0.000 0.000 0.260 1206 M C 2.128 178.309 176.300 -0.198 0.000 1.069 1206 M CA 2.029 57.193 55.300 -0.228 0.000 1.089 1206 M CB -0.296 31.993 32.600 -0.519 0.000 1.269 1206 M HN 0.289 nan 8.290 nan 0.000 0.434 1207 L N 0.523 121.582 121.223 -0.273 0.000 2.137 1207 L HA -0.213 4.127 4.340 -0.000 0.000 0.213 1207 L C 2.661 179.497 176.870 -0.057 0.000 1.085 1207 L CA 2.227 56.978 54.840 -0.148 0.000 0.760 1207 L CB -1.557 40.478 42.059 -0.040 0.000 0.893 1207 L HN 0.491 nan 8.230 nan 0.000 0.434 1208 A N -1.918 120.890 122.820 -0.019 0.000 1.929 1208 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 1208 A C 2.252 179.861 177.584 0.042 0.000 1.176 1208 A CA 1.508 53.556 52.037 0.017 0.000 0.628 1208 A CB -0.671 18.348 19.000 0.032 0.000 0.816 1208 A HN 0.565 nan 8.150 nan 0.000 0.444 1209 H N -0.935 118.109 119.070 -0.045 0.000 2.307 1209 H HA -0.106 4.450 4.556 -0.000 0.000 0.303 1209 H C 2.100 177.430 175.328 0.004 0.000 1.073 1209 H CA 1.954 57.994 56.048 -0.014 0.000 1.338 1209 H CB -0.793 28.957 29.762 -0.020 0.000 1.389 1209 H HN 0.369 nan 8.280 nan 0.000 0.503 1210 C N 0.937 120.168 119.300 -0.115 0.000 2.367 1210 C HA -0.192 4.268 4.460 -0.000 0.000 0.276 1210 C C 2.654 177.588 174.990 -0.094 0.000 1.195 1210 C CA 1.710 60.614 59.018 -0.190 0.000 1.756 1210 C CB -0.830 26.752 27.740 -0.263 0.000 2.046 1210 C HN 0.720 nan 8.230 nan 0.000 0.453 1211 E N -0.104 120.056 120.200 -0.067 0.000 2.147 1211 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 1211 E C 2.167 178.749 176.600 -0.030 0.000 1.005 1211 E CA 1.576 57.957 56.400 -0.031 0.000 0.810 1211 E CB -0.220 29.470 29.700 -0.016 0.000 0.736 1211 E HN 0.726 nan 8.360 nan 0.000 0.460 1212 A N 0.472 123.259 122.820 -0.056 0.000 2.021 1212 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 1212 A C 2.213 179.757 177.584 -0.066 0.000 1.163 1212 A CA 1.000 53.007 52.037 -0.050 0.000 0.676 1212 A CB 0.031 19.007 19.000 -0.040 0.000 0.818 1212 A HN 0.214 nan 8.150 nan 0.000 0.453 1213 V N -3.217 116.630 119.914 -0.111 0.000 3.647 1213 V HA 0.172 4.292 4.120 -0.000 0.000 0.279 1213 V C 0.534 176.626 176.094 -0.002 0.000 1.314 1213 V CA 0.341 62.587 62.300 -0.089 0.000 1.125 1213 V CB -0.923 30.788 31.823 -0.187 0.000 0.907 1213 V HN 0.193 nan 8.190 nan 0.000 0.434 1214 T N 3.230 117.814 114.554 0.050 0.000 2.832 1214 T HA 0.294 4.644 4.350 -0.000 0.000 0.296 1214 T C -1.486 173.230 174.700 0.026 0.000 0.968 1214 T CA -0.438 61.720 62.100 0.097 0.000 1.107 1214 T CB 1.537 70.466 68.868 0.103 0.000 0.916 1214 T HN 0.196 nan 8.240 nan 0.000 0.517 1215 P HA -0.150 nan 4.420 nan 0.000 0.217 1215 P C 1.447 178.745 177.300 -0.002 0.000 1.162 1215 P CA 1.140 64.234 63.100 -0.011 0.000 0.901 1215 P CB -0.150 31.538 31.700 -0.019 0.000 0.793 1216 I N -5.128 115.448 120.570 0.009 0.000 3.550 1216 I HA 0.128 4.298 4.170 -0.000 0.000 0.295 1216 I C -0.033 176.089 176.117 0.008 0.000 1.291 1216 I CA 0.217 61.521 61.300 0.007 0.000 1.298 1216 I CB -0.557 37.450 38.000 0.012 0.000 1.026 1216 I HN -0.151 nan 8.210 nan 0.000 0.491 1217 R N 2.050 122.554 120.500 0.008 0.000 3.525 1217 R HA -0.185 4.155 4.340 -0.000 0.000 0.276 1217 R C -0.338 175.966 176.300 0.006 0.000 1.116 1217 R CA 1.253 57.355 56.100 0.004 0.000 0.745 1217 R CB -1.983 28.317 30.300 -0.001 0.000 1.185 1217 R HN 0.925 nan 8.270 nan 0.000 0.454 1218 R N -2.789 117.718 120.500 0.012 0.000 2.687 1218 R HA 0.287 4.627 4.340 -0.000 0.000 0.265 1218 R C -0.584 175.725 176.300 0.015 0.000 1.048 1218 R CA -0.351 55.757 56.100 0.012 0.000 0.884 1218 R CB 0.767 31.075 30.300 0.014 0.000 1.258 1218 R HN 0.011 nan 8.270 nan 0.000 0.469 1219 T N -0.527 114.034 114.554 0.011 0.000 2.868 1219 T HA 0.419 4.769 4.350 -0.000 0.000 0.292 1219 T C 0.920 175.636 174.700 0.027 0.000 1.028 1219 T CA -0.310 61.796 62.100 0.010 0.000 1.059 1219 T CB 1.143 70.014 68.868 0.005 0.000 0.991 1219 T HN 0.726 nan 8.240 nan 0.000 0.531 1220 V N 0.020 119.956 119.914 0.035 0.000 2.834 1220 V HA 0.713 4.833 4.120 -0.000 0.000 0.301 1220 V C 0.481 176.604 176.094 0.048 0.000 1.066 1220 V CA -0.640 61.686 62.300 0.043 0.000 1.052 1220 V CB 0.532 32.387 31.823 0.053 0.000 1.021 1220 V HN 1.257 nan 8.190 nan 0.000 0.480 1221 T N 0.817 115.399 114.554 0.046 0.000 2.948 1221 T HA 0.549 4.899 4.350 -0.000 0.000 0.285 1221 T C 1.126 175.858 174.700 0.053 0.000 1.019 1221 T CA -0.111 62.018 62.100 0.049 0.000 1.013 1221 T CB 1.450 70.344 68.868 0.042 0.000 1.117 1221 T HN 1.056 nan 8.240 nan 0.000 0.533 1222 I N -1.926 118.678 120.570 0.057 0.000 2.916 1222 I HA 0.019 4.189 4.170 -0.000 0.000 0.267 1222 I C 1.635 177.779 176.117 0.045 0.000 1.263 1222 I CA 1.031 62.367 61.300 0.060 0.000 1.471 1222 I CB -0.562 37.484 38.000 0.077 0.000 1.089 1222 I HN 0.464 nan 8.210 nan 0.000 0.468 1223 E N 1.706 121.929 120.200 0.039 0.000 2.112 1223 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 1223 E C 1.757 178.380 176.600 0.039 0.000 0.979 1223 E CA 1.128 57.546 56.400 0.030 0.000 0.814 1223 E CB -0.161 29.556 29.700 0.027 0.000 0.762 1223 E HN 0.521 nan 8.360 nan 0.000 0.460 1224 D N -0.100 120.325 120.400 0.041 0.000 2.117 1224 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 1224 D C 1.939 178.270 176.300 0.052 0.000 0.987 1224 D CA 0.942 54.967 54.000 0.042 0.000 0.829 1224 D CB -0.147 40.676 40.800 0.039 0.000 0.961 1224 D HN 0.046 nan 8.370 nan 0.000 0.460 1225 V N 1.126 121.074 119.914 0.057 0.000 2.427 1225 V HA -0.107 4.013 4.120 -0.000 0.000 0.248 1225 V C 2.537 178.675 176.094 0.074 0.000 1.051 1225 V CA 1.873 64.213 62.300 0.066 0.000 1.048 1225 V CB -0.843 31.021 31.823 0.068 0.000 0.666 1225 V HN 0.222 nan 8.190 nan 0.000 0.456 1226 G N 0.193 109.032 108.800 0.064 0.000 2.402 1226 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 1226 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 1226 G C 1.438 176.397 174.900 0.098 0.000 1.162 1226 G CA 0.720 45.859 45.100 0.064 0.000 0.777 1226 G HN 0.500 nan 8.290 nan 0.000 0.539 1227 N N 0.958 119.717 118.700 0.099 0.000 2.120 1227 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 1227 N C 2.477 178.097 175.510 0.185 0.000 1.024 1227 N CA 1.266 54.406 53.050 0.149 0.000 0.852 1227 N CB -0.321 38.232 38.487 0.110 0.000 1.003 1227 N HN 0.192 nan 8.380 nan 0.000 0.424 1228 S N 0.717 116.496 115.700 0.130 0.000 2.402 1228 S HA 0.021 4.491 4.470 -0.000 0.000 0.229 1228 S C 2.057 176.790 174.600 0.222 0.000 1.021 1228 S CA 0.865 59.157 58.200 0.153 0.000 0.974 1228 S CB -0.104 63.151 63.200 0.092 0.000 0.800 1228 S HN 0.476 nan 8.310 nan 0.000 0.484 1229 A N 1.724 124.644 122.820 0.167 0.000 1.873 1229 A HA 0.161 4.481 4.320 -0.000 0.000 0.215 1229 A C 2.373 180.064 177.584 0.179 0.000 1.186 1229 A CA 1.573 53.699 52.037 0.147 0.000 0.616 1229 A CB -1.139 17.928 19.000 0.111 0.000 0.823 1229 A HN 0.497 nan 8.150 nan 0.000 0.442 1230 A N -0.953 122.004 122.820 0.227 0.000 1.908 1230 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 1230 A C 2.066 179.921 177.584 0.452 0.000 1.181 1230 A CA 1.770 53.993 52.037 0.311 0.000 0.627 1230 A CB -0.768 18.433 19.000 0.334 0.000 0.818 1230 A HN 0.764 nan 8.150 nan 0.000 0.445 1231 F N 0.623 120.704 119.950 0.218 0.000 2.075 1231 F HA -0.110 4.417 4.527 -0.000 0.000 0.297 1231 F C 1.816 177.620 175.800 0.006 0.000 1.113 1231 F CA 1.780 59.780 58.000 -0.001 0.000 1.218 1231 F CB -0.359 38.589 39.000 -0.086 0.000 0.984 1231 F HN 0.120 nan 8.300 nan 0.000 0.472 1232 L N -0.525 120.702 121.223 0.006 0.000 2.353 1232 L HA -0.230 4.110 4.340 -0.000 0.000 0.220 1232 L C 1.742 178.527 176.870 -0.142 0.000 1.133 1232 L CA 0.620 55.374 54.840 -0.143 0.000 0.798 1232 L CB -0.786 41.298 42.059 0.043 0.000 0.922 1232 L HN 0.319 nan 8.230 nan 0.000 0.445 1233 C N -1.080 118.187 119.300 -0.054 0.000 2.974 1233 C HA 0.164 4.624 4.460 -0.000 0.000 0.282 1233 C C 1.583 176.550 174.990 -0.038 0.000 1.292 1233 C CA -0.513 58.482 59.018 -0.039 0.000 1.710 1233 C CB -0.929 26.823 27.740 0.020 0.000 2.036 1233 C HN 0.504 nan 8.230 nan 0.000 0.629 1234 S N 0.053 115.717 115.700 -0.059 0.000 2.722 1234 S HA 0.337 4.807 4.470 -0.000 0.000 0.292 1234 S C 0.302 174.822 174.600 -0.134 0.000 1.135 1234 S CA -0.259 57.938 58.200 -0.005 0.000 1.003 1234 S CB 0.880 64.194 63.200 0.190 0.000 1.067 1234 S HN 0.232 nan 8.310 nan 0.000 0.546 1235 D N 0.474 120.828 120.400 -0.076 0.000 2.350 1235 D HA 0.016 4.656 4.640 -0.000 0.000 0.216 1235 D C 1.632 177.838 176.300 -0.156 0.000 0.968 1235 D CA 0.510 54.446 54.000 -0.106 0.000 0.894 1235 D CB -0.310 40.457 40.800 -0.056 0.000 0.909 1235 D HN 0.479 nan 8.370 nan 0.000 0.520 1236 L N 0.641 121.735 121.223 -0.216 0.000 2.191 1236 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 1236 L C 1.874 178.530 176.870 -0.356 0.000 1.103 1236 L CA 1.062 55.761 54.840 -0.234 0.000 0.769 1236 L CB -0.306 41.603 42.059 -0.250 0.000 0.908 1236 L HN 0.015 nan 8.230 nan 0.000 0.438 1237 S N -1.093 114.234 115.700 -0.621 0.000 2.583 1237 S HA 0.309 4.779 4.470 -0.000 0.000 0.239 1237 S C 1.675 176.105 174.600 -0.284 0.000 0.966 1237 S CA 0.103 57.935 58.200 -0.614 0.000 0.973 1237 S CB 0.483 63.078 63.200 -1.008 0.000 0.794 1237 S HN 0.228 nan 8.310 nan 0.000 0.463 1238 A N 1.621 124.321 122.820 -0.199 0.000 2.093 1238 A HA 0.088 4.408 4.320 -0.000 0.000 0.222 1238 A C 1.996 179.524 177.584 -0.093 0.000 1.162 1238 A CA 1.477 53.436 52.037 -0.129 0.000 0.655 1238 A CB -1.111 17.831 19.000 -0.097 0.000 0.805 1238 A HN 0.736 nan 8.150 nan 0.000 0.461 1239 G N -1.332 107.423 108.800 -0.076 0.000 3.189 1239 G HA2 0.430 4.390 3.960 -0.000 0.000 0.225 1239 G HA3 0.430 4.390 3.960 -0.000 0.000 0.225 1239 G C 0.221 175.100 174.900 -0.035 0.000 1.159 1239 G CA -0.187 44.886 45.100 -0.045 0.000 0.763 1239 G HN 0.394 nan 8.290 nan 0.000 0.549 1240 I N 1.080 121.618 120.570 -0.053 0.000 2.355 1240 I HA 0.461 4.631 4.170 -0.000 0.000 0.288 1240 I C -0.606 175.482 176.117 -0.047 0.000 0.999 1240 I CA -0.467 60.815 61.300 -0.031 0.000 1.163 1240 I CB 2.065 40.061 38.000 -0.006 0.000 1.316 1240 I HN -0.041 nan 8.210 nan 0.000 0.454 1241 S N 3.695 119.374 115.700 -0.034 0.000 2.546 1241 S HA 0.637 5.107 4.470 -0.000 0.000 0.272 1241 S C 0.299 174.883 174.600 -0.026 0.000 1.140 1241 S CA 0.263 58.440 58.200 -0.038 0.000 0.920 1241 S CB 1.606 64.775 63.200 -0.051 0.000 1.083 1241 S HN 1.070 nan 8.310 nan 0.000 0.476 1242 G N 2.537 111.328 108.800 -0.016 0.000 2.143 1242 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.248 1242 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.248 1242 G C -0.213 174.686 174.900 -0.002 0.000 0.991 1242 G CA 0.691 45.786 45.100 -0.008 0.000 0.689 1242 G HN 0.788 nan 8.290 nan 0.000 0.522 1243 E N -0.437 119.763 120.200 0.001 0.000 2.242 1243 E HA 0.619 4.969 4.350 -0.000 0.000 0.275 1243 E C 0.029 176.622 176.600 -0.012 0.000 1.002 1243 E CA -0.637 55.764 56.400 0.002 0.000 0.841 1243 E CB 1.589 31.297 29.700 0.013 0.000 1.109 1243 E HN 0.299 nan 8.360 nan 0.000 0.394 1244 V N 4.820 124.710 119.914 -0.039 0.000 2.275 1244 V HA 0.244 4.364 4.120 -0.000 0.000 0.272 1244 V C -0.546 175.436 176.094 -0.187 0.000 1.028 1244 V CA -0.852 61.378 62.300 -0.117 0.000 0.810 1244 V CB 1.138 32.867 31.823 -0.156 0.000 1.043 1244 V HN 0.520 nan 8.190 nan 0.000 0.453 1245 V N 4.781 124.625 119.914 -0.117 0.000 2.488 1245 V HA 0.232 4.352 4.120 -0.000 0.000 0.277 1245 V C 0.088 176.096 176.094 -0.144 0.000 1.046 1245 V CA -0.477 61.784 62.300 -0.065 0.000 0.986 1245 V CB 0.563 32.403 31.823 0.029 0.000 0.989 1245 V HN 0.835 nan 8.190 nan 0.000 0.475 1246 H N 3.013 122.096 119.070 0.022 0.000 2.723 1246 H HA 0.391 4.947 4.556 -0.000 0.000 0.294 1246 H C -0.067 175.278 175.328 0.028 0.000 1.079 1246 H CA -0.325 55.736 56.048 0.022 0.000 1.411 1246 H CB 1.033 30.802 29.762 0.012 0.000 1.439 1246 H HN 0.381 nan 8.280 nan 0.000 0.474 1247 V N 4.199 124.182 119.914 0.115 0.000 2.294 1247 V HA 0.070 4.190 4.120 -0.000 0.000 0.258 1247 V C 0.015 176.170 176.094 0.102 0.000 1.080 1247 V CA -0.379 61.975 62.300 0.089 0.000 1.128 1247 V CB -0.034 31.829 31.823 0.066 0.000 1.323 1247 V HN 0.879 nan 8.190 nan 0.000 0.498 1248 D N 0.747 121.222 120.400 0.124 0.000 2.650 1248 D HA 0.193 4.833 4.640 -0.000 0.000 0.265 1248 D C 1.286 177.658 176.300 0.120 0.000 1.339 1248 D CA 0.162 54.238 54.000 0.127 0.000 0.816 1248 D CB 0.616 41.521 40.800 0.175 0.000 1.091 1248 D HN 0.469 nan 8.370 nan 0.000 0.483 1249 G N 0.285 109.136 108.800 0.084 0.000 2.203 1249 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.263 1249 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.263 1249 G C 1.218 176.154 174.900 0.059 0.000 1.012 1249 G CA 0.586 45.724 45.100 0.063 0.000 0.749 1249 G HN 1.462 nan 8.290 nan 0.000 0.512 1250 G N -1.772 107.063 108.800 0.059 0.000 2.157 1250 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.248 1250 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.248 1250 G C 1.001 175.898 174.900 -0.005 0.000 0.979 1250 G CA 1.055 46.160 45.100 0.009 0.000 0.650 1250 G HN 1.548 nan 8.290 nan 0.000 0.529 1251 F N 2.840 122.760 119.950 -0.050 0.000 2.043 1251 F HA -0.153 4.374 4.527 -0.000 0.000 0.297 1251 F C 2.747 178.498 175.800 -0.083 0.000 1.121 1251 F CA 3.046 61.009 58.000 -0.061 0.000 1.199 1251 F CB -0.604 38.370 39.000 -0.043 0.000 0.968 1251 F HN 0.534 nan 8.300 nan 0.000 0.478 1252 S N 0.536 116.169 115.700 -0.112 0.000 2.469 1252 S HA -0.172 4.298 4.470 -0.000 0.000 0.238 1252 S C 1.425 175.836 174.600 -0.316 0.000 0.998 1252 S CA 1.090 59.135 58.200 -0.258 0.000 0.957 1252 S CB -1.389 61.712 63.200 -0.165 0.000 0.764 1252 S HN 0.507 nan 8.310 nan 0.000 0.514 1253 I N -0.570 119.839 120.570 -0.268 0.000 3.858 1253 I HA 0.697 4.867 4.170 -0.000 0.000 0.325 1253 I C 0.347 176.338 176.117 -0.209 0.000 1.403 1253 I CA -1.116 60.052 61.300 -0.220 0.000 1.169 1253 I CB -0.264 37.636 38.000 -0.167 0.000 1.077 1253 I HN 0.319 nan 8.210 nan 0.000 0.403 1254 A N 0.850 123.496 122.820 -0.290 0.000 2.386 1254 A HA 1.007 5.327 4.320 -0.000 0.000 0.308 1254 A C -0.606 176.807 177.584 -0.286 0.000 1.128 1254 A CA -0.152 51.731 52.037 -0.255 0.000 0.789 1254 A CB 1.443 20.290 19.000 -0.256 0.000 1.325 1254 A HN 0.660 nan 8.150 nan 0.000 0.437 1255 A N 0.038 122.741 122.820 -0.195 0.000 2.589 1255 A HA 0.638 4.958 4.320 -0.000 0.000 0.296 1255 A C -0.030 177.497 177.584 -0.095 0.000 1.062 1255 A CA -0.054 51.890 52.037 -0.155 0.000 0.686 1255 A CB 0.259 19.186 19.000 -0.122 0.000 1.282 1255 A HN 1.747 nan 8.150 nan 0.000 0.404 1256 M N 0.418 119.983 119.600 -0.058 0.000 2.393 1256 M HA -0.227 4.253 4.480 -0.000 0.000 0.201 1256 M C 0.264 176.550 176.300 -0.023 0.000 0.403 1256 M CA 0.857 56.143 55.300 -0.023 0.000 0.471 1256 M CB -1.773 30.813 32.600 -0.023 0.000 1.669 1256 M HN 0.842 nan 8.290 nan 0.000 0.864 1257 N N 0.000 118.678 118.700 -0.037 0.000 1.763 1257 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 1257 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 1257 N CB 0.000 38.444 38.487 -0.071 0.000 1.341 1257 N HN 0.000 nan 8.380 nan 0.000 0.667