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 1obo_1_A DATA FIRST_RESID 1001 DATA SEQUENCE AKKIGLFYGT QTGKTESVAE IIRDEFGNDV VTLHDVSQAE VTDLNDYQYL DATA SEQUENCE IIGCPTLNIG ELQSDWEGLY SELDDVDFNG KLVAYFGTGD QIGYADNFQD DATA SEQUENCE AIGILEEKIS QRGGKTVGYW STDGYDFNDS KALRNGKFVG LALDEDNQSD DATA SEQUENCE LTDDRIKSWV AQLKSEFGL 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 1001 A HA 0.000 nan 4.320 nan 0.000 0.244 1001 A C 0.000 177.599 177.584 0.025 0.000 1.274 1001 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 1001 A CB 0.000 18.815 19.000 -0.308 0.000 0.831 1002 K N 0.020 120.512 120.400 0.153 0.000 2.234 1002 K HA 0.102 4.397 4.320 -0.042 0.000 0.251 1002 K C 0.976 177.711 176.600 0.225 0.000 1.011 1002 K CA 0.141 56.523 56.287 0.158 0.000 0.889 1002 K CB 0.398 32.980 32.500 0.137 0.000 1.011 1002 K HN 0.645 nan 8.250 nan 0.000 0.505 1003 K N 0.992 121.466 120.400 0.123 0.000 2.032 1003 K HA -0.058 4.237 4.320 -0.042 0.000 0.209 1003 K C 0.343 177.046 176.600 0.171 0.000 1.048 1003 K CA 1.496 57.854 56.287 0.119 0.000 0.927 1003 K CB 0.050 32.531 32.500 -0.031 0.000 0.712 1003 K HN 0.431 nan 8.250 nan 0.000 0.441 1004 I N 0.276 120.840 120.570 -0.010 0.000 2.433 1004 I HA 0.328 4.473 4.170 -0.042 0.000 0.292 1004 I C -0.037 175.872 176.117 -0.346 0.000 1.001 1004 I CA -1.112 60.088 61.300 -0.167 0.000 1.119 1004 I CB 2.064 39.804 38.000 -0.433 0.000 1.289 1004 I HN 0.106 nan 8.210 nan 0.000 0.438 1005 G N 6.644 115.052 108.800 -0.654 0.000 2.384 1005 G HA2 0.567 4.502 3.960 -0.042 0.000 0.316 1005 G HA3 0.567 4.502 3.960 -0.042 0.000 0.316 1005 G C -1.090 173.698 174.900 -0.186 0.000 1.160 1005 G CA -0.413 44.064 45.100 -1.039 0.000 0.936 1005 G HN 0.549 nan 8.290 nan 0.000 0.455 1006 L N 3.060 124.211 121.223 -0.121 0.000 2.276 1006 L HA 0.622 4.937 4.340 -0.042 0.000 0.286 1006 L C -1.171 175.789 176.870 0.151 0.000 1.024 1006 L CA -0.915 54.023 54.840 0.164 0.000 0.826 1006 L CB 0.482 42.654 42.059 0.189 0.000 1.211 1006 L HN 0.346 nan 8.230 nan 0.000 0.422 1007 F N 5.714 125.828 119.950 0.272 0.000 2.388 1007 F HA 0.440 4.942 4.527 -0.042 0.000 0.358 1007 F C -0.137 175.898 175.800 0.391 0.000 1.122 1007 F CA -0.481 57.664 58.000 0.242 0.000 1.056 1007 F CB 0.891 40.006 39.000 0.192 0.000 1.155 1007 F HN 0.369 nan 8.300 nan 0.000 0.461 1008 Y N 0.495 120.964 120.300 0.282 0.000 2.576 1008 Y HA 0.966 5.490 4.550 -0.042 0.000 0.346 1008 Y C -0.479 175.479 175.900 0.096 0.000 1.018 1008 Y CA -1.911 56.355 58.100 0.277 0.000 1.050 1008 Y CB 1.540 40.138 38.460 0.230 0.000 1.280 1008 Y HN 0.649 nan 8.280 nan 0.000 0.474 1009 G N 0.085 109.038 108.800 0.256 0.000 2.519 1009 G HA2 0.564 4.499 3.960 -0.042 0.000 0.307 1009 G HA3 0.564 4.499 3.960 -0.042 0.000 0.307 1009 G C -1.583 173.470 174.900 0.255 0.000 1.266 1009 G CA -0.960 44.190 45.100 0.084 0.000 0.970 1009 G HN 0.843 nan 8.290 nan 0.000 0.481 1010 T N -0.620 114.038 114.554 0.173 0.000 2.942 1010 T HA 0.404 4.729 4.350 -0.042 0.000 0.327 1010 T C -0.270 174.487 174.700 0.095 0.000 1.360 1010 T CA -0.477 61.724 62.100 0.167 0.000 1.055 1010 T CB 1.965 70.978 68.868 0.240 0.000 1.261 1010 T HN 0.337 nan 8.240 nan 0.000 0.485 1011 Q N 1.142 120.984 119.800 0.070 0.000 2.514 1011 Q HA 0.147 4.462 4.340 -0.042 0.000 0.208 1011 Q C 1.956 177.982 176.000 0.045 0.000 0.938 1011 Q CA 1.522 57.352 55.803 0.046 0.000 0.892 1011 Q CB -0.273 28.483 28.738 0.030 0.000 1.050 1011 Q HN 0.866 nan 8.270 nan 0.000 0.595 1012 T N -2.725 111.856 114.554 0.044 0.000 3.145 1012 T HA 0.398 4.723 4.350 -0.042 0.000 0.255 1012 T C 1.150 175.875 174.700 0.041 0.000 1.039 1012 T CA 0.690 62.813 62.100 0.039 0.000 0.928 1012 T CB 0.496 69.384 68.868 0.034 0.000 1.029 1012 T HN 0.451 nan 8.240 nan 0.000 0.554 1013 G N 1.893 110.726 108.800 0.054 0.000 2.199 1013 G HA2 -0.303 3.632 3.960 -0.042 0.000 0.254 1013 G HA3 -0.303 3.632 3.960 -0.042 0.000 0.254 1013 G C 1.111 176.028 174.900 0.028 0.000 0.982 1013 G CA 0.314 45.442 45.100 0.048 0.000 0.632 1013 G HN 0.440 nan 8.290 nan 0.000 0.529 1014 K N 0.399 120.819 120.400 0.034 0.000 2.057 1014 K HA -0.010 4.285 4.320 -0.042 0.000 0.206 1014 K C 2.512 179.132 176.600 0.033 0.000 1.050 1014 K CA 1.815 58.118 56.287 0.026 0.000 0.935 1014 K CB -0.984 31.536 32.500 0.033 0.000 0.715 1014 K HN 0.454 nan 8.250 nan 0.000 0.439 1015 T N 1.367 115.962 114.554 0.067 0.000 2.788 1015 T HA -0.150 4.175 4.350 -0.042 0.000 0.268 1015 T C 1.848 176.554 174.700 0.011 0.000 1.044 1015 T CA 1.457 63.635 62.100 0.131 0.000 1.139 1015 T CB -0.029 68.934 68.868 0.159 0.000 0.867 1015 T HN 0.423 nan 8.240 nan 0.000 0.454 1016 E N 0.697 120.822 120.200 -0.125 0.000 2.072 1016 E HA -0.120 4.205 4.350 -0.042 0.000 0.191 1016 E C 2.411 178.852 176.600 -0.266 0.000 0.985 1016 E CA 1.107 57.243 56.400 -0.439 0.000 0.801 1016 E CB -0.173 29.413 29.700 -0.189 0.000 0.750 1016 E HN 0.369 nan 8.360 nan 0.000 0.452 1017 S N -0.485 115.142 115.700 -0.121 0.000 2.368 1017 S HA -0.129 4.316 4.470 -0.042 0.000 0.225 1017 S C 2.013 176.546 174.600 -0.112 0.000 1.030 1017 S CA 1.302 59.447 58.200 -0.092 0.000 0.999 1017 S CB -0.230 62.942 63.200 -0.047 0.000 0.844 1017 S HN 0.235 nan 8.310 nan 0.000 0.459 1018 V N 2.136 121.988 119.914 -0.104 0.000 2.343 1018 V HA -0.120 3.976 4.120 -0.042 0.000 0.247 1018 V C 2.883 178.800 176.094 -0.296 0.000 1.051 1018 V CA 1.719 63.917 62.300 -0.171 0.000 1.036 1018 V CB -1.369 30.383 31.823 -0.118 0.000 0.654 1018 V HN 0.621 nan 8.190 nan 0.000 0.451 1019 A N -0.245 122.420 122.820 -0.258 0.000 1.908 1019 A HA -0.266 4.029 4.320 -0.042 0.000 0.218 1019 A C 2.155 179.631 177.584 -0.181 0.000 1.181 1019 A CA 2.006 53.894 52.037 -0.249 0.000 0.627 1019 A CB -0.468 18.372 19.000 -0.267 0.000 0.818 1019 A HN 0.650 nan 8.150 nan 0.000 0.445 1020 E N -0.349 119.749 120.200 -0.171 0.000 2.077 1020 E HA -0.141 4.184 4.350 -0.042 0.000 0.193 1020 E C 1.875 178.430 176.600 -0.075 0.000 0.989 1020 E CA 1.237 57.575 56.400 -0.104 0.000 0.800 1020 E CB -0.301 29.344 29.700 -0.092 0.000 0.746 1020 E HN 0.721 nan 8.360 nan 0.000 0.452 1021 I N 0.933 121.445 120.570 -0.096 0.000 2.315 1021 I HA -0.241 3.904 4.170 -0.042 0.000 0.248 1021 I C 2.352 178.432 176.117 -0.061 0.000 1.117 1021 I CA 0.907 62.162 61.300 -0.075 0.000 1.404 1021 I CB -0.198 37.749 38.000 -0.088 0.000 1.071 1021 I HN 0.094 nan 8.210 nan 0.000 0.419 1022 I N 0.536 121.053 120.570 -0.090 0.000 2.226 1022 I HA -0.312 3.834 4.170 -0.042 0.000 0.245 1022 I C 2.825 179.027 176.117 0.141 0.000 1.100 1022 I CA 1.325 62.624 61.300 -0.002 0.000 1.374 1022 I CB -0.408 37.561 38.000 -0.052 0.000 1.057 1022 I HN 0.210 nan 8.210 nan 0.000 0.413 1023 R N 1.019 121.567 120.500 0.081 0.000 2.091 1023 R HA -0.206 4.109 4.340 -0.042 0.000 0.238 1023 R C 1.819 178.179 176.300 0.101 0.000 1.136 1023 R CA 2.043 58.205 56.100 0.103 0.000 0.959 1023 R CB -0.210 30.103 30.300 0.023 0.000 0.856 1023 R HN 0.336 nan 8.270 nan 0.000 0.437 1024 D N 0.359 120.784 120.400 0.041 0.000 2.144 1024 D HA -0.146 4.469 4.640 -0.042 0.000 0.200 1024 D C 1.821 178.136 176.300 0.025 0.000 0.978 1024 D CA 0.900 54.915 54.000 0.025 0.000 0.833 1024 D CB -0.112 40.686 40.800 -0.003 0.000 0.961 1024 D HN 0.274 nan 8.370 nan 0.000 0.470 1025 E N 0.104 120.305 120.200 0.003 0.000 2.077 1025 E HA -0.123 4.202 4.350 -0.042 0.000 0.193 1025 E C 2.141 178.695 176.600 -0.077 0.000 0.989 1025 E CA 0.512 56.871 56.400 -0.068 0.000 0.800 1025 E CB -0.379 29.233 29.700 -0.147 0.000 0.746 1025 E HN 0.318 nan 8.360 nan 0.000 0.452 1026 F N 0.071 120.005 119.950 -0.026 0.000 2.113 1026 F HA 0.071 4.572 4.527 -0.044 0.000 0.297 1026 F C 1.379 177.166 175.800 -0.021 0.000 1.103 1026 F CA 1.470 59.455 58.000 -0.025 0.000 1.248 1026 F CB 0.090 39.076 39.000 -0.024 0.000 0.999 1026 F HN 0.073 nan 8.300 nan 0.000 0.475 1027 G N -0.257 108.655 108.800 0.186 0.000 2.634 1027 G HA2 -0.163 3.772 3.960 -0.042 0.000 0.568 1027 G HA3 -0.163 3.772 3.960 -0.042 0.000 0.568 1027 G C 0.198 175.144 174.900 0.076 0.000 1.495 1027 G CA -0.211 44.947 45.100 0.096 0.000 0.903 1027 G HN 0.118 nan 8.290 nan 0.000 0.646 1028 N N 1.070 119.796 118.700 0.043 0.000 2.247 1028 N HA -0.179 4.536 4.740 -0.042 0.000 0.189 1028 N C 1.662 177.182 175.510 0.016 0.000 1.009 1028 N CA 2.136 55.200 53.050 0.023 0.000 0.872 1028 N CB -0.004 38.490 38.487 0.012 0.000 0.980 1028 N HN 0.783 nan 8.380 nan 0.000 0.436 1029 D N -0.454 119.959 120.400 0.021 0.000 2.347 1029 D HA -0.052 4.563 4.640 -0.042 0.000 0.215 1029 D C 1.795 178.101 176.300 0.010 0.000 0.976 1029 D CA 0.321 54.331 54.000 0.016 0.000 0.884 1029 D CB -0.110 40.700 40.800 0.017 0.000 0.915 1029 D HN 0.165 nan 8.370 nan 0.000 0.526 1030 V N 0.421 120.339 119.914 0.006 0.000 2.825 1030 V HA 0.036 4.131 4.120 -0.042 0.000 0.246 1030 V C 1.109 177.142 176.094 -0.102 0.000 1.068 1030 V CA 0.379 62.655 62.300 -0.040 0.000 1.088 1030 V CB 0.643 32.446 31.823 -0.034 0.000 0.733 1030 V HN 0.021 nan 8.190 nan 0.000 0.468 1031 V N 0.051 119.911 119.914 -0.090 0.000 2.513 1031 V HA 0.457 4.553 4.120 -0.042 0.000 0.299 1031 V C -0.148 175.904 176.094 -0.069 0.000 1.035 1031 V CA -0.257 61.969 62.300 -0.124 0.000 0.889 1031 V CB 1.720 33.459 31.823 -0.139 0.000 0.988 1031 V HN 0.270 nan 8.190 nan 0.000 0.440 1032 T N 5.588 120.087 114.554 -0.091 0.000 2.779 1032 T HA 0.571 4.897 4.350 -0.042 0.000 0.280 1032 T C -0.518 174.059 174.700 -0.205 0.000 0.987 1032 T CA -0.323 61.708 62.100 -0.115 0.000 0.966 1032 T CB 1.117 69.975 68.868 -0.017 0.000 0.933 1032 T HN 0.252 nan 8.240 nan 0.000 0.442 1033 L N 4.347 125.454 121.223 -0.195 0.000 2.326 1033 L HA 0.357 4.672 4.340 -0.042 0.000 0.278 1033 L C 0.198 176.858 176.870 -0.349 0.000 1.092 1033 L CA 0.027 54.806 54.840 -0.103 0.000 0.810 1033 L CB 0.384 42.481 42.059 0.062 0.000 1.153 1033 L HN 0.616 nan 8.230 nan 0.000 0.439 1034 H N 2.236 121.140 119.070 -0.276 0.000 2.906 1034 H HA 0.177 4.708 4.556 -0.042 0.000 0.324 1034 H C -1.150 173.820 175.328 -0.596 0.000 0.973 1034 H CA -0.773 54.975 56.048 -0.498 0.000 1.321 1034 H CB 1.858 30.946 29.762 -1.123 0.000 1.535 1034 H HN 0.490 nan 8.280 nan 0.000 0.518 1035 D N 3.478 123.566 120.400 -0.519 0.000 2.317 1035 D HA -0.003 4.612 4.640 -0.042 0.000 0.252 1035 D C 1.449 177.465 176.300 -0.474 0.000 1.174 1035 D CA -0.225 53.257 54.000 -0.865 0.000 0.866 1035 D CB 1.495 42.001 40.800 -0.490 0.000 1.127 1035 D HN 0.394 nan 8.370 nan 0.000 0.467 1036 V N 2.206 121.802 119.914 -0.531 0.000 3.241 1036 V HA -0.145 3.950 4.120 -0.042 0.000 0.269 1036 V C 1.880 177.786 176.094 -0.312 0.000 1.151 1036 V CA 1.492 63.527 62.300 -0.441 0.000 1.158 1036 V CB -1.106 30.201 31.823 -0.860 0.000 0.764 1036 V HN 0.531 nan 8.190 nan 0.000 0.508 1037 S N 0.535 116.081 115.700 -0.256 0.000 2.453 1037 S HA -0.125 4.320 4.470 -0.042 0.000 0.231 1037 S C 1.731 176.263 174.600 -0.114 0.000 1.005 1037 S CA 1.151 59.257 58.200 -0.157 0.000 0.949 1037 S CB -0.387 62.743 63.200 -0.117 0.000 0.774 1037 S HN 0.774 nan 8.310 nan 0.000 0.510 1038 Q N 0.375 120.105 119.800 -0.117 0.000 2.246 1038 Q HA 0.514 4.829 4.340 -0.042 0.000 0.222 1038 Q C 0.527 176.505 176.000 -0.038 0.000 0.851 1038 Q CA 0.129 55.892 55.803 -0.066 0.000 0.945 1038 Q CB 0.703 29.407 28.738 -0.056 0.000 1.122 1038 Q HN 0.634 nan 8.270 nan 0.000 0.508 1039 A N 1.105 123.894 122.820 -0.052 0.000 2.271 1039 A HA 0.417 4.712 4.320 -0.042 0.000 0.288 1039 A C -0.179 177.393 177.584 -0.019 0.000 1.094 1039 A CA -0.397 51.646 52.037 0.010 0.000 0.828 1039 A CB 0.716 19.764 19.000 0.079 0.000 1.091 1039 A HN -0.039 nan 8.150 nan 0.000 0.493 1040 E N 0.377 120.581 120.200 0.008 0.000 2.227 1040 E HA 0.230 4.555 4.350 -0.042 0.000 0.268 1040 E C 0.882 177.458 176.600 -0.039 0.000 0.907 1040 E CA -0.721 55.667 56.400 -0.020 0.000 0.786 1040 E CB 1.798 31.491 29.700 -0.012 0.000 1.191 1040 E HN 0.339 nan 8.360 nan 0.000 0.411 1041 V N 3.099 122.978 119.914 -0.058 0.000 2.546 1041 V HA -0.267 3.828 4.120 -0.042 0.000 0.254 1041 V C 1.976 178.000 176.094 -0.117 0.000 1.076 1041 V CA 2.991 65.243 62.300 -0.080 0.000 1.087 1041 V CB -0.554 31.239 31.823 -0.049 0.000 0.674 1041 V HN 0.871 nan 8.190 nan 0.000 0.470 1042 T N -3.374 111.126 114.554 -0.090 0.000 3.007 1042 T HA -0.143 4.182 4.350 -0.042 0.000 0.270 1042 T C 1.445 176.095 174.700 -0.083 0.000 1.107 1042 T CA 1.156 63.196 62.100 -0.101 0.000 1.118 1042 T CB -0.513 68.311 68.868 -0.073 0.000 0.889 1042 T HN 0.522 nan 8.240 nan 0.000 0.506 1043 D N 1.618 121.995 120.400 -0.038 0.000 2.218 1043 D HA 0.026 4.641 4.640 -0.042 0.000 0.204 1043 D C 1.933 178.272 176.300 0.064 0.000 0.976 1043 D CA 0.554 54.585 54.000 0.052 0.000 0.853 1043 D CB -0.274 40.626 40.800 0.167 0.000 0.939 1043 D HN 0.417 nan 8.370 nan 0.000 0.481 1044 L N 0.486 121.599 121.223 -0.184 0.000 2.265 1044 L HA -0.119 4.196 4.340 -0.042 0.000 0.215 1044 L C 1.739 178.557 176.870 -0.088 0.000 1.117 1044 L CA 0.777 55.456 54.840 -0.268 0.000 0.782 1044 L CB -0.445 41.413 42.059 -0.335 0.000 0.914 1044 L HN 0.027 nan 8.230 nan 0.000 0.441 1045 N N -0.269 118.351 118.700 -0.135 0.000 2.396 1045 N HA -0.143 4.572 4.740 -0.042 0.000 0.180 1045 N C 0.779 176.216 175.510 -0.122 0.000 1.028 1045 N CA 0.597 53.559 53.050 -0.147 0.000 0.893 1045 N CB 0.071 38.464 38.487 -0.156 0.000 0.967 1045 N HN 0.314 nan 8.380 nan 0.000 0.440 1046 D N -0.367 119.950 120.400 -0.139 0.000 2.363 1046 D HA -0.034 4.581 4.640 -0.042 0.000 0.226 1046 D C -0.511 175.428 176.300 -0.602 0.000 1.020 1046 D CA 0.917 54.698 54.000 -0.365 0.000 0.892 1046 D CB 0.093 40.608 40.800 -0.476 0.000 0.900 1046 D HN 0.315 nan 8.370 nan 0.000 0.531 1047 Y N -0.245 120.055 120.300 -0.000 0.000 2.512 1047 Y HA 0.257 4.782 4.550 -0.042 0.000 0.348 1047 Y C 1.171 177.017 175.900 -0.090 0.000 0.990 1047 Y CA -0.907 57.193 58.100 -0.001 0.000 1.033 1047 Y CB 1.551 40.061 38.460 0.083 0.000 1.259 1047 Y HN -0.378 nan 8.280 nan 0.000 0.461 1048 Q N 0.918 120.696 119.800 -0.037 0.000 2.384 1048 Q HA 0.134 4.449 4.340 -0.042 0.000 0.207 1048 Q C -1.038 174.574 176.000 -0.647 0.000 0.904 1048 Q CA 0.557 56.145 55.803 -0.357 0.000 0.933 1048 Q CB 0.551 28.975 28.738 -0.523 0.000 1.077 1048 Q HN 0.655 nan 8.270 nan 0.000 0.522 1049 Y N -0.054 120.181 120.300 -0.108 0.000 2.373 1049 Y HA 0.524 5.047 4.550 -0.044 0.000 0.336 1049 Y C -0.323 175.441 175.900 -0.225 0.000 0.979 1049 Y CA -0.642 57.228 58.100 -0.384 0.000 1.080 1049 Y CB 1.511 39.462 38.460 -0.849 0.000 1.190 1049 Y HN -0.207 nan 8.280 nan 0.000 0.446 1050 L N 4.629 125.855 121.223 0.006 0.000 2.370 1050 L HA 0.682 4.997 4.340 -0.042 0.000 0.266 1050 L C -0.941 176.008 176.870 0.131 0.000 1.002 1050 L CA -0.842 54.042 54.840 0.074 0.000 0.818 1050 L CB 2.623 44.731 42.059 0.081 0.000 1.325 1050 L HN 0.550 nan 8.230 nan 0.000 0.418 1051 I N 3.577 124.253 120.570 0.177 0.000 2.447 1051 I HA 0.381 4.526 4.170 -0.042 0.000 0.287 1051 I C -0.863 175.407 176.117 0.256 0.000 1.023 1051 I CA -0.577 60.874 61.300 0.252 0.000 1.083 1051 I CB 2.246 40.475 38.000 0.382 0.000 1.245 1051 I HN 0.299 nan 8.210 nan 0.000 0.434 1052 I N 5.256 125.836 120.570 0.018 0.000 2.330 1052 I HA 0.444 4.589 4.170 -0.042 0.000 0.289 1052 I C 0.562 176.541 176.117 -0.231 0.000 1.001 1052 I CA -0.249 61.022 61.300 -0.049 0.000 1.193 1052 I CB 1.156 38.904 38.000 -0.420 0.000 1.345 1052 I HN 0.594 nan 8.210 nan 0.000 0.461 1053 G N 4.747 113.388 108.800 -0.265 0.000 2.470 1053 G HA2 0.569 4.504 3.960 -0.042 0.000 0.320 1053 G HA3 0.569 4.504 3.960 -0.042 0.000 0.320 1053 G C -1.355 173.345 174.900 -0.333 0.000 1.245 1053 G CA -0.378 44.069 45.100 -1.089 0.000 0.935 1053 G HN 0.676 nan 8.290 nan 0.000 0.476 1054 C N 4.437 123.482 119.300 -0.426 0.000 3.113 1054 C HA 0.745 5.180 4.460 -0.042 0.000 0.376 1054 C C -2.660 172.227 174.990 -0.171 0.000 1.077 1054 C CA -1.263 57.669 59.018 -0.144 0.000 1.253 1054 C CB 2.190 29.778 27.740 -0.253 0.000 1.637 1054 C HN 0.617 nan 8.230 nan 0.000 0.535 1055 P HA 0.341 nan 4.420 nan 0.000 0.284 1055 P C -0.814 176.411 177.300 -0.124 0.000 1.258 1055 P CA 0.112 63.154 63.100 -0.098 0.000 0.824 1055 P CB 1.214 32.894 31.700 -0.033 0.000 1.038 1056 T N 2.920 117.373 114.554 -0.170 0.000 2.771 1056 T HA 0.510 4.835 4.350 -0.042 0.000 0.291 1056 T C 0.210 174.794 174.700 -0.193 0.000 0.954 1056 T CA -0.127 61.864 62.100 -0.182 0.000 1.045 1056 T CB -0.004 68.739 68.868 -0.209 0.000 0.917 1056 T HN 0.218 nan 8.240 nan 0.000 0.484 1057 L N 2.588 123.711 121.223 -0.167 0.000 2.327 1057 L HA 0.534 4.849 4.340 -0.042 0.000 0.258 1057 L C 0.377 177.147 176.870 -0.166 0.000 1.024 1057 L CA -1.360 53.373 54.840 -0.177 0.000 0.825 1057 L CB 1.233 43.234 42.059 -0.096 0.000 1.386 1057 L HN 0.565 nan 8.230 nan 0.000 0.417 1058 N N 1.663 120.269 118.700 -0.156 0.000 2.716 1058 N HA -0.228 4.487 4.740 -0.042 0.000 0.250 1058 N C -0.690 174.775 175.510 -0.074 0.000 1.033 1058 N CA 0.807 53.806 53.050 -0.085 0.000 0.727 1058 N CB -1.127 37.335 38.487 -0.042 0.000 0.950 1058 N HN 0.610 nan 8.380 nan 0.000 0.541 1059 I N -1.314 119.167 120.570 -0.148 0.000 7.686 1059 I HA -0.210 3.935 4.170 -0.042 0.000 0.126 1059 I C 1.138 177.229 176.117 -0.043 0.000 1.840 1059 I CA 1.245 62.518 61.300 -0.045 0.000 2.048 1059 I CB -1.663 36.389 38.000 0.087 0.000 3.688 1059 I HN 0.556 nan 8.210 nan 0.000 0.172 1060 G N 2.038 110.791 108.800 -0.077 0.000 2.153 1060 G HA2 -0.240 3.695 3.960 -0.042 0.000 0.252 1060 G HA3 -0.240 3.695 3.960 -0.042 0.000 0.252 1060 G C 0.195 175.041 174.900 -0.089 0.000 0.994 1060 G CA 0.387 45.447 45.100 -0.066 0.000 0.698 1060 G HN 0.634 nan 8.290 nan 0.000 0.521 1061 E N -0.474 119.666 120.200 -0.101 0.000 2.222 1061 E HA 0.629 4.954 4.350 -0.042 0.000 0.267 1061 E C 0.886 177.423 176.600 -0.104 0.000 0.963 1061 E CA -0.876 55.465 56.400 -0.098 0.000 0.837 1061 E CB 1.336 30.991 29.700 -0.074 0.000 1.183 1061 E HN 0.286 nan 8.360 nan 0.000 0.403 1062 L N 1.314 122.478 121.223 -0.099 0.000 2.436 1062 L HA 0.095 4.410 4.340 -0.042 0.000 0.265 1062 L C 1.062 177.932 176.870 -0.000 0.000 1.168 1062 L CA -0.385 54.419 54.840 -0.061 0.000 0.815 1062 L CB 0.304 42.334 42.059 -0.048 0.000 1.109 1062 L HN 0.300 nan 8.230 nan 0.000 0.462 1063 Q N 1.172 121.006 119.800 0.057 0.000 2.364 1063 Q HA -0.049 4.266 4.340 -0.042 0.000 0.267 1063 Q C 1.050 177.105 176.000 0.092 0.000 0.999 1063 Q CA 0.426 56.273 55.803 0.074 0.000 0.886 1063 Q CB 1.395 30.207 28.738 0.123 0.000 1.243 1063 Q HN 0.774 nan 8.270 nan 0.000 0.415 1064 S N 3.353 119.081 115.700 0.047 0.000 2.380 1064 S HA -0.203 4.242 4.470 -0.042 0.000 0.229 1064 S C 0.950 175.571 174.600 0.036 0.000 1.043 1064 S CA 2.130 60.351 58.200 0.034 0.000 1.038 1064 S CB 0.020 63.228 63.200 0.013 0.000 0.872 1064 S HN 0.714 nan 8.310 nan 0.000 0.456 1065 D N -0.798 119.605 120.400 0.005 0.000 2.144 1065 D HA -0.076 4.540 4.640 -0.042 0.000 0.200 1065 D C 1.581 177.846 176.300 -0.058 0.000 0.978 1065 D CA 0.895 54.852 54.000 -0.071 0.000 0.833 1065 D CB -0.389 40.312 40.800 -0.167 0.000 0.961 1065 D HN 0.632 nan 8.370 nan 0.000 0.470 1066 W N 1.311 122.617 121.300 0.010 0.000 2.436 1066 W HA -0.106 4.531 4.660 -0.037 0.000 0.284 1066 W C 2.478 179.033 176.519 0.060 0.000 1.225 1066 W CA 0.312 57.677 57.345 0.034 0.000 1.271 1066 W CB 0.193 29.663 29.460 0.016 0.000 1.114 1066 W HN -0.061 nan 8.180 nan 0.000 0.559 1067 E N 0.051 120.406 120.200 0.258 0.000 2.077 1067 E HA -0.139 4.186 4.350 -0.042 0.000 0.193 1067 E C 2.352 179.058 176.600 0.177 0.000 0.989 1067 E CA 1.994 58.486 56.400 0.154 0.000 0.800 1067 E CB -0.849 28.887 29.700 0.059 0.000 0.746 1067 E HN 0.134 nan 8.360 nan 0.000 0.452 1068 G N 0.395 109.270 108.800 0.124 0.000 2.402 1068 G HA2 -0.204 3.732 3.960 -0.042 0.000 0.216 1068 G HA3 -0.204 3.732 3.960 -0.042 0.000 0.216 1068 G C 1.562 176.531 174.900 0.115 0.000 1.162 1068 G CA 0.831 45.985 45.100 0.089 0.000 0.777 1068 G HN 0.296 nan 8.290 nan 0.000 0.539 1069 L N -1.025 120.277 121.223 0.131 0.000 2.156 1069 L HA 0.028 4.343 4.340 -0.042 0.000 0.208 1069 L C 2.508 179.527 176.870 0.248 0.000 1.095 1069 L CA 0.622 55.544 54.840 0.137 0.000 0.770 1069 L CB -0.439 41.643 42.059 0.038 0.000 0.914 1069 L HN 0.279 nan 8.230 nan 0.000 0.439 1070 Y N 1.165 121.598 120.300 0.221 0.000 2.139 1070 Y HA -0.356 4.168 4.550 -0.043 0.000 0.282 1070 Y C 2.704 178.667 175.900 0.106 0.000 1.179 1070 Y CA 2.019 60.222 58.100 0.172 0.000 1.161 1070 Y CB -0.153 38.382 38.460 0.125 0.000 0.970 1070 Y HN 0.096 nan 8.280 nan 0.000 0.511 1071 S N -0.172 115.674 115.700 0.244 0.000 2.469 1071 S HA -0.152 4.293 4.470 -0.042 0.000 0.238 1071 S C 1.261 175.884 174.600 0.038 0.000 0.998 1071 S CA 1.462 59.743 58.200 0.135 0.000 0.957 1071 S CB -0.241 63.040 63.200 0.136 0.000 0.764 1071 S HN 0.601 nan 8.310 nan 0.000 0.514 1072 E N 0.157 120.376 120.200 0.032 0.000 2.526 1072 E HA 0.251 4.576 4.350 -0.042 0.000 0.208 1072 E C 1.071 177.667 176.600 -0.006 0.000 0.997 1072 E CA -0.163 56.242 56.400 0.007 0.000 0.961 1072 E CB 0.120 29.826 29.700 0.011 0.000 1.030 1072 E HN 0.380 nan 8.360 nan 0.000 0.483 1073 L N 1.100 122.313 121.223 -0.017 0.000 2.353 1073 L HA -0.155 4.160 4.340 -0.042 0.000 0.220 1073 L C 1.325 178.205 176.870 0.018 0.000 1.133 1073 L CA 0.742 55.602 54.840 0.033 0.000 0.798 1073 L CB -0.126 41.921 42.059 -0.020 0.000 0.922 1073 L HN 0.052 nan 8.230 nan 0.000 0.445 1074 D N -0.135 120.245 120.400 -0.034 0.000 2.348 1074 D HA -0.123 4.492 4.640 -0.042 0.000 0.216 1074 D C 1.217 177.496 176.300 -0.034 0.000 0.970 1074 D CA 0.860 54.844 54.000 -0.027 0.000 0.889 1074 D CB -0.021 40.760 40.800 -0.032 0.000 0.912 1074 D HN 0.315 nan 8.370 nan 0.000 0.524 1075 D N -0.052 120.320 120.400 -0.047 0.000 2.328 1075 D HA 0.040 4.655 4.640 -0.042 0.000 0.221 1075 D C -0.032 176.196 176.300 -0.120 0.000 1.072 1075 D CA 0.153 54.112 54.000 -0.068 0.000 0.850 1075 D CB 1.298 42.063 40.800 -0.057 0.000 0.922 1075 D HN 0.008 nan 8.370 nan 0.000 0.516 1076 V N 0.899 120.714 119.914 -0.164 0.000 2.656 1076 V HA 0.171 4.266 4.120 -0.042 0.000 0.307 1076 V C -0.415 175.450 176.094 -0.380 0.000 1.051 1076 V CA -0.976 61.113 62.300 -0.352 0.000 0.893 1076 V CB 3.050 34.512 31.823 -0.601 0.000 0.999 1076 V HN -0.117 nan 8.190 nan 0.000 0.426 1077 D N 2.853 123.030 120.400 -0.373 0.000 2.373 1077 D HA 0.340 4.956 4.640 -0.042 0.000 0.227 1077 D C 0.035 176.160 176.300 -0.293 0.000 1.091 1077 D CA -0.256 53.611 54.000 -0.221 0.000 0.840 1077 D CB 1.223 41.947 40.800 -0.126 0.000 1.060 1077 D HN 0.382 nan 8.370 nan 0.000 0.502 1078 F N 1.432 121.359 119.950 -0.038 0.000 2.797 1078 F HA 0.117 4.621 4.527 -0.039 0.000 0.302 1078 F C 1.353 177.136 175.800 -0.029 0.000 1.130 1078 F CA -0.440 57.538 58.000 -0.037 0.000 1.387 1078 F CB -0.073 38.912 39.000 -0.025 0.000 1.107 1078 F HN 0.156 nan 8.300 nan 0.000 0.577 1079 N N 1.071 119.837 118.700 0.111 0.000 2.357 1079 N HA 0.101 4.816 4.740 -0.042 0.000 0.257 1079 N C 1.325 176.853 175.510 0.029 0.000 1.250 1079 N CA 1.539 54.628 53.050 0.066 0.000 0.862 1079 N CB 0.764 39.272 38.487 0.035 0.000 1.066 1079 N HN 0.463 nan 8.380 nan 0.000 0.468 1080 G N 1.583 110.400 108.800 0.028 0.000 2.194 1080 G HA2 -0.256 3.679 3.960 -0.042 0.000 0.236 1080 G HA3 -0.256 3.679 3.960 -0.042 0.000 0.236 1080 G C -0.055 174.821 174.900 -0.039 0.000 0.987 1080 G CA -0.035 45.061 45.100 -0.008 0.000 0.635 1080 G HN 0.543 nan 8.290 nan 0.000 0.520 1081 K N 0.094 120.494 120.400 0.000 0.000 2.123 1081 K HA 0.756 5.051 4.320 -0.042 0.000 0.259 1081 K C -0.074 176.549 176.600 0.038 0.000 0.960 1081 K CA -0.740 55.527 56.287 -0.033 0.000 0.872 1081 K CB 1.834 34.365 32.500 0.052 0.000 1.079 1081 K HN 0.133 nan 8.250 nan 0.000 0.440 1082 L N 2.266 123.511 121.223 0.037 0.000 2.317 1082 L HA 0.508 4.823 4.340 -0.042 0.000 0.281 1082 L C -0.718 176.328 176.870 0.294 0.000 1.024 1082 L CA -1.138 53.848 54.840 0.244 0.000 0.810 1082 L CB 1.648 43.998 42.059 0.485 0.000 1.240 1082 L HN 0.282 nan 8.230 nan 0.000 0.427 1083 V N 1.819 121.886 119.914 0.254 0.000 2.638 1083 V HA 0.784 4.879 4.120 -0.042 0.000 0.306 1083 V C -0.120 176.012 176.094 0.064 0.000 1.052 1083 V CA -0.559 61.804 62.300 0.105 0.000 0.885 1083 V CB 1.707 33.464 31.823 -0.109 0.000 0.999 1083 V HN 0.879 nan 8.190 nan 0.000 0.424 1084 A N 3.590 126.412 122.820 0.004 0.000 2.384 1084 A HA 0.986 5.281 4.320 -0.042 0.000 0.312 1084 A C -1.770 175.744 177.584 -0.117 0.000 1.113 1084 A CA -0.534 51.549 52.037 0.076 0.000 0.779 1084 A CB 1.482 20.525 19.000 0.071 0.000 1.307 1084 A HN 0.729 nan 8.150 nan 0.000 0.436 1085 Y N -0.388 120.117 120.300 0.340 0.000 2.477 1085 Y HA 0.613 5.138 4.550 -0.043 0.000 0.347 1085 Y C -0.560 175.380 175.900 0.067 0.000 0.981 1085 Y CA -0.874 57.309 58.100 0.139 0.000 1.033 1085 Y CB 2.000 40.405 38.460 -0.092 0.000 1.245 1085 Y HN 0.714 nan 8.280 nan 0.000 0.455 1086 F N -0.379 119.531 119.950 -0.066 0.000 2.578 1086 F HA 1.007 5.508 4.527 -0.044 0.000 0.311 1086 F C -0.478 175.157 175.800 -0.275 0.000 1.094 1086 F CA -1.294 56.469 58.000 -0.394 0.000 0.923 1086 F CB 1.712 40.396 39.000 -0.526 0.000 1.230 1086 F HN 0.600 nan 8.300 nan 0.000 0.450 1087 G N 0.800 109.406 108.800 -0.324 0.000 2.563 1087 G HA2 0.608 4.543 3.960 -0.042 0.000 0.302 1087 G HA3 0.608 4.543 3.960 -0.042 0.000 0.302 1087 G C -1.483 173.252 174.900 -0.274 0.000 1.301 1087 G CA -0.965 43.915 45.100 -0.367 0.000 0.965 1087 G HN 0.932 nan 8.290 nan 0.000 0.480 1088 T N -1.457 112.979 114.554 -0.197 0.000 2.859 1088 T HA 0.864 5.189 4.350 -0.042 0.000 0.281 1088 T C 0.308 174.922 174.700 -0.143 0.000 1.005 1088 T CA -0.209 61.826 62.100 -0.109 0.000 1.025 1088 T CB 2.105 70.964 68.868 -0.016 0.000 0.977 1088 T HN 1.454 nan 8.240 nan 0.000 0.458 1089 G N 0.470 109.246 108.800 -0.039 0.000 2.548 1089 G HA2 0.514 4.449 3.960 -0.042 0.000 0.301 1089 G HA3 0.514 4.449 3.960 -0.042 0.000 0.301 1089 G C -2.167 172.929 174.900 0.327 0.000 1.349 1089 G CA -0.753 44.386 45.100 0.066 0.000 0.792 1089 G HN 0.779 nan 8.290 nan 0.000 0.481 1090 D N -0.386 120.275 120.400 0.435 0.000 2.421 1090 D HA 0.206 4.821 4.640 -0.042 0.000 0.254 1090 D C 1.313 177.786 176.300 0.289 0.000 1.238 1090 D CA -0.534 53.682 54.000 0.360 0.000 0.919 1090 D CB 1.451 42.485 40.800 0.389 0.000 1.152 1090 D HN 0.495 nan 8.370 nan 0.000 0.552 1091 Q N 3.137 122.862 119.800 -0.124 0.000 2.291 1091 Q HA -0.097 4.218 4.340 -0.042 0.000 0.205 1091 Q C 0.769 176.683 176.000 -0.143 0.000 0.970 1091 Q CA 0.653 56.137 55.803 -0.531 0.000 0.876 1091 Q CB 0.270 28.397 28.738 -1.019 0.000 0.935 1091 Q HN 0.406 nan 8.270 nan 0.000 0.455 1092 I N 1.226 121.758 120.570 -0.064 0.000 2.429 1092 I HA 0.007 4.152 4.170 -0.042 0.000 0.247 1092 I C 2.404 178.462 176.117 -0.098 0.000 1.099 1092 I CA 1.389 62.656 61.300 -0.055 0.000 1.422 1092 I CB -1.383 36.593 38.000 -0.041 0.000 1.112 1092 I HN 0.348 nan 8.210 nan 0.000 0.430 1093 G N -0.272 108.440 108.800 -0.147 0.000 2.448 1093 G HA2 -0.190 3.745 3.960 -0.042 0.000 0.218 1093 G HA3 -0.190 3.745 3.960 -0.042 0.000 0.218 1093 G C 0.414 174.834 174.900 -0.799 0.000 1.135 1093 G CA 0.351 45.158 45.100 -0.488 0.000 0.784 1093 G HN 0.402 nan 8.290 nan 0.000 0.543 1094 Y N -0.327 120.014 120.300 0.069 0.000 2.473 1094 Y HA 0.570 5.095 4.550 -0.042 0.000 0.345 1094 Y C 1.454 177.436 175.900 0.136 0.000 0.932 1094 Y CA -0.738 57.420 58.100 0.097 0.000 1.124 1094 Y CB 0.522 39.049 38.460 0.111 0.000 1.162 1094 Y HN 0.108 nan 8.280 nan 0.000 0.629 1095 A N -0.423 122.491 122.820 0.156 0.000 2.076 1095 A HA -0.161 4.134 4.320 -0.042 0.000 0.220 1095 A C 1.497 179.235 177.584 0.258 0.000 1.160 1095 A CA 1.986 54.133 52.037 0.184 0.000 0.653 1095 A CB -0.120 18.934 19.000 0.090 0.000 0.801 1095 A HN 0.466 nan 8.150 nan 0.000 0.455 1096 D N -0.981 119.547 120.400 0.214 0.000 2.339 1096 D HA 0.053 4.668 4.640 -0.042 0.000 0.217 1096 D C -0.094 176.334 176.300 0.213 0.000 1.050 1096 D CA 0.465 54.583 54.000 0.196 0.000 0.856 1096 D CB -0.054 40.823 40.800 0.129 0.000 0.922 1096 D HN 0.556 nan 8.370 nan 0.000 0.518 1097 N N -0.241 118.610 118.700 0.252 0.000 2.466 1097 N HA 0.074 4.789 4.740 -0.042 0.000 0.272 1097 N C -0.784 174.841 175.510 0.191 0.000 1.455 1097 N CA -0.403 52.757 53.050 0.182 0.000 0.875 1097 N CB 0.517 39.081 38.487 0.128 0.000 1.372 1097 N HN -0.095 nan 8.380 nan 0.000 0.492 1098 F N 2.716 122.711 119.950 0.075 0.000 2.502 1098 F HA 0.099 4.600 4.527 -0.043 0.000 0.371 1098 F C 0.764 176.445 175.800 -0.198 0.000 1.083 1098 F CA 0.301 58.271 58.000 -0.050 0.000 1.174 1098 F CB 0.281 39.240 39.000 -0.068 0.000 1.096 1098 F HN 0.196 nan 8.300 nan 0.000 0.545 1099 Q N 2.974 122.365 119.800 -0.682 0.000 2.489 1099 Q HA -0.289 4.027 4.340 -0.042 0.000 0.259 1099 Q C 0.930 176.690 176.000 -0.400 0.000 0.934 1099 Q CA 1.168 56.532 55.803 -0.732 0.000 1.131 1099 Q CB -1.841 26.179 28.738 -1.197 0.000 1.472 1099 Q HN 0.758 nan 8.270 nan 0.000 0.560 1100 D N 0.095 120.351 120.400 -0.239 0.000 2.158 1100 D HA -0.123 4.492 4.640 -0.042 0.000 0.197 1100 D C 1.772 177.952 176.300 -0.199 0.000 0.995 1100 D CA 1.724 55.628 54.000 -0.160 0.000 0.846 1100 D CB -0.113 40.627 40.800 -0.099 0.000 0.941 1100 D HN 0.540 nan 8.370 nan 0.000 0.456 1101 A N 1.131 123.815 122.820 -0.228 0.000 1.892 1101 A HA -0.202 4.093 4.320 -0.042 0.000 0.218 1101 A C 2.336 179.752 177.584 -0.280 0.000 1.188 1101 A CA 1.853 53.747 52.037 -0.238 0.000 0.631 1101 A CB -0.974 17.890 19.000 -0.227 0.000 0.822 1101 A HN 0.474 nan 8.150 nan 0.000 0.447 1102 I N -2.614 117.768 120.570 -0.312 0.000 2.493 1102 I HA 0.036 4.181 4.170 -0.042 0.000 0.254 1102 I C 2.147 178.039 176.117 -0.374 0.000 1.160 1102 I CA 1.262 62.366 61.300 -0.327 0.000 1.445 1102 I CB -0.867 36.953 38.000 -0.302 0.000 1.086 1102 I HN 0.148 nan 8.210 nan 0.000 0.433 1103 G N 2.079 110.707 108.800 -0.286 0.000 2.402 1103 G HA2 -0.079 3.856 3.960 -0.042 0.000 0.216 1103 G HA3 -0.079 3.856 3.960 -0.042 0.000 0.216 1103 G C 1.676 176.451 174.900 -0.209 0.000 1.162 1103 G CA 0.820 45.780 45.100 -0.234 0.000 0.777 1103 G HN 0.434 nan 8.290 nan 0.000 0.539 1104 I N 0.327 120.788 120.570 -0.181 0.000 2.179 1104 I HA -0.129 4.016 4.170 -0.042 0.000 0.242 1104 I C 2.699 178.771 176.117 -0.073 0.000 1.088 1104 I CA 0.734 61.958 61.300 -0.127 0.000 1.357 1104 I CB -0.175 37.720 38.000 -0.175 0.000 1.051 1104 I HN 0.122 nan 8.210 nan 0.000 0.409 1105 L N 0.086 121.209 121.223 -0.167 0.000 2.056 1105 L HA -0.188 4.127 4.340 -0.042 0.000 0.207 1105 L C 2.707 179.466 176.870 -0.185 0.000 1.078 1105 L CA 1.182 55.931 54.840 -0.152 0.000 0.749 1105 L CB -0.619 41.242 42.059 -0.331 0.000 0.901 1105 L HN 0.290 nan 8.230 nan 0.000 0.433 1106 E N 0.566 120.493 120.200 -0.454 0.000 2.106 1106 E HA -0.276 4.049 4.350 -0.042 0.000 0.192 1106 E C 1.948 178.391 176.600 -0.261 0.000 0.984 1106 E CA 1.266 57.290 56.400 -0.627 0.000 0.806 1106 E CB 0.103 29.140 29.700 -1.105 0.000 0.750 1106 E HN 0.494 nan 8.360 nan 0.000 0.458 1107 E N 0.370 120.462 120.200 -0.180 0.000 2.058 1107 E HA -0.246 4.079 4.350 -0.042 0.000 0.194 1107 E C 2.056 178.625 176.600 -0.051 0.000 0.997 1107 E CA 1.546 57.898 56.400 -0.080 0.000 0.801 1107 E CB 0.026 29.703 29.700 -0.038 0.000 0.746 1107 E HN -0.058 nan 8.360 nan 0.000 0.450 1108 K N 0.772 121.149 120.400 -0.039 0.000 2.031 1108 K HA -0.041 4.254 4.320 -0.042 0.000 0.205 1108 K C 1.988 178.510 176.600 -0.129 0.000 1.049 1108 K CA 1.186 57.425 56.287 -0.081 0.000 0.939 1108 K CB -0.324 32.075 32.500 -0.167 0.000 0.717 1108 K HN 0.170 nan 8.250 nan 0.000 0.438 1109 I N 0.372 120.827 120.570 -0.192 0.000 2.286 1109 I HA -0.248 3.897 4.170 -0.042 0.000 0.248 1109 I C 2.339 178.313 176.117 -0.239 0.000 1.115 1109 I CA 1.280 62.350 61.300 -0.383 0.000 1.392 1109 I CB -0.350 37.336 38.000 -0.523 0.000 1.065 1109 I HN 0.252 nan 8.210 nan 0.000 0.418 1110 S N 0.365 115.999 115.700 -0.109 0.000 2.368 1110 S HA -0.222 4.223 4.470 -0.042 0.000 0.224 1110 S C 1.994 176.593 174.600 -0.003 0.000 1.029 1110 S CA 1.398 59.578 58.200 -0.032 0.000 0.988 1110 S CB -0.127 63.066 63.200 -0.012 0.000 0.838 1110 S HN 0.450 nan 8.310 nan 0.000 0.462 1111 Q N -0.140 119.653 119.800 -0.012 0.000 2.170 1111 Q HA 0.029 4.344 4.340 -0.042 0.000 0.203 1111 Q C 1.666 177.689 176.000 0.038 0.000 0.976 1111 Q CA 0.810 56.619 55.803 0.010 0.000 0.858 1111 Q CB -0.076 28.661 28.738 -0.001 0.000 0.907 1111 Q HN 0.282 nan 8.270 nan 0.000 0.433 1112 R N -0.688 119.849 120.500 0.063 0.000 2.319 1112 R HA 0.076 4.391 4.340 -0.042 0.000 0.204 1112 R C 1.042 177.487 176.300 0.242 0.000 0.954 1112 R CA 0.769 56.974 56.100 0.176 0.000 1.066 1112 R CB 0.430 30.935 30.300 0.342 0.000 0.991 1112 R HN 0.471 nan 8.270 nan 0.000 0.486 1113 G N -0.764 108.126 108.800 0.151 0.000 2.218 1113 G HA2 -0.206 3.729 3.960 -0.042 0.000 0.216 1113 G HA3 -0.206 3.729 3.960 -0.042 0.000 0.216 1113 G C 0.492 175.485 174.900 0.155 0.000 0.994 1113 G CA -0.288 44.902 45.100 0.150 0.000 0.637 1113 G HN 0.525 nan 8.290 nan 0.000 0.505 1114 G N 0.608 109.479 108.800 0.118 0.000 2.358 1114 G HA2 0.474 4.409 3.960 -0.042 0.000 0.273 1114 G HA3 0.474 4.409 3.960 -0.042 0.000 0.273 1114 G C 0.004 174.944 174.900 0.067 0.000 1.215 1114 G CA 0.368 45.503 45.100 0.058 0.000 0.910 1114 G HN 0.517 nan 8.290 nan 0.000 0.467 1115 K N 2.566 123.028 120.400 0.104 0.000 2.285 1115 K HA 0.263 4.558 4.320 -0.042 0.000 0.286 1115 K C 0.161 176.857 176.600 0.160 0.000 1.072 1115 K CA -0.394 55.969 56.287 0.127 0.000 0.913 1115 K CB 0.390 32.966 32.500 0.128 0.000 1.067 1115 K HN 0.369 nan 8.250 nan 0.000 0.479 1116 T N 3.497 118.152 114.554 0.169 0.000 2.884 1116 T HA 0.265 4.590 4.350 -0.042 0.000 0.298 1116 T C -0.240 174.540 174.700 0.133 0.000 0.998 1116 T CA -0.598 61.596 62.100 0.157 0.000 1.124 1116 T CB 0.745 69.650 68.868 0.062 0.000 0.931 1116 T HN 0.489 nan 8.240 nan 0.000 0.531 1117 V N -0.470 119.478 119.914 0.058 0.000 3.130 1117 V HA 0.978 5.073 4.120 -0.042 0.000 0.310 1117 V C 0.641 176.703 176.094 -0.055 0.000 1.158 1117 V CA -0.428 61.891 62.300 0.032 0.000 1.029 1117 V CB 1.277 33.082 31.823 -0.031 0.000 1.057 1117 V HN 1.091 nan 8.190 nan 0.000 0.436 1118 G N -0.247 108.570 108.800 0.028 0.000 2.134 1118 G HA2 -0.208 3.727 3.960 -0.042 0.000 0.209 1118 G HA3 -0.208 3.727 3.960 -0.042 0.000 0.209 1118 G C -0.301 174.884 174.900 0.475 0.000 0.993 1118 G CA 0.112 45.336 45.100 0.205 0.000 0.669 1118 G HN 1.207 nan 8.290 nan 0.000 0.519 1119 Y N -0.571 119.951 120.300 0.370 0.000 2.788 1119 Y HA 0.354 4.912 4.550 0.013 0.000 0.341 1119 Y C 0.989 177.195 175.900 0.509 0.000 1.258 1119 Y CA 0.522 58.839 58.100 0.360 0.000 1.503 1119 Y CB 0.496 39.084 38.460 0.213 0.000 1.325 1119 Y HN 0.310 nan 8.280 nan 0.000 0.614 1120 W N 3.147 124.664 121.300 0.362 0.000 2.883 1120 W HA 0.354 4.988 4.660 -0.043 0.000 0.335 1120 W C -0.549 176.133 176.519 0.271 0.000 1.083 1120 W CA -1.080 56.447 57.345 0.303 0.000 1.233 1120 W CB 2.066 31.660 29.460 0.224 0.000 1.412 1120 W HN 0.480 nan 8.180 nan 0.000 0.490 1121 S N 1.448 116.968 115.700 -0.301 0.000 2.568 1121 S HA -0.018 4.427 4.470 -0.042 0.000 0.282 1121 S C 1.366 175.967 174.600 0.002 0.000 1.338 1121 S CA 0.944 59.022 58.200 -0.203 0.000 1.045 1121 S CB 1.048 64.068 63.200 -0.299 0.000 0.873 1121 S HN 0.523 nan 8.310 nan 0.000 0.516 1122 T N 0.709 115.267 114.554 0.007 0.000 3.107 1122 T HA 0.166 4.491 4.350 -0.042 0.000 0.249 1122 T C 0.038 175.000 174.700 0.436 0.000 1.096 1122 T CA -0.333 61.860 62.100 0.155 0.000 1.012 1122 T CB -0.279 68.551 68.868 -0.064 0.000 0.977 1122 T HN 0.496 nan 8.240 nan 0.000 0.527 1123 D N 1.750 122.282 120.400 0.221 0.000 2.443 1123 D HA 0.410 5.025 4.640 -0.042 0.000 0.239 1123 D C 1.517 177.915 176.300 0.162 0.000 1.136 1123 D CA 1.534 55.622 54.000 0.148 0.000 0.879 1123 D CB 0.556 41.370 40.800 0.023 0.000 1.195 1123 D HN 0.416 nan 8.370 nan 0.000 0.443 1124 G N 1.013 109.849 108.800 0.060 0.000 2.175 1124 G HA2 -0.252 3.683 3.960 -0.042 0.000 0.244 1124 G HA3 -0.252 3.683 3.960 -0.042 0.000 0.244 1124 G C -0.263 174.492 174.900 -0.241 0.000 0.982 1124 G CA 0.029 45.055 45.100 -0.123 0.000 0.641 1124 G HN 0.444 nan 8.290 nan 0.000 0.527 1125 Y N -0.047 120.397 120.300 0.240 0.000 2.485 1125 Y HA 0.616 5.141 4.550 -0.042 0.000 0.345 1125 Y C -0.273 175.783 175.900 0.260 0.000 0.998 1125 Y CA -1.146 57.127 58.100 0.288 0.000 1.059 1125 Y CB 2.076 40.860 38.460 0.540 0.000 1.234 1125 Y HN 0.073 nan 8.280 nan 0.000 0.461 1126 D N 2.989 123.576 120.400 0.311 0.000 2.454 1126 D HA 0.460 5.075 4.640 -0.042 0.000 0.247 1126 D C -1.462 174.954 176.300 0.192 0.000 1.129 1126 D CA -0.282 53.817 54.000 0.165 0.000 0.877 1126 D CB 0.280 41.112 40.800 0.054 0.000 1.082 1126 D HN 0.315 nan 8.370 nan 0.000 0.537 1127 F N 2.029 121.989 119.950 0.018 0.000 2.662 1127 F HA 0.513 5.013 4.527 -0.046 0.000 0.312 1127 F C 0.130 175.968 175.800 0.064 0.000 1.113 1127 F CA -1.136 56.871 58.000 0.013 0.000 0.951 1127 F CB 0.940 39.977 39.000 0.062 0.000 1.344 1127 F HN 0.090 nan 8.300 nan 0.000 0.462 1128 N N -0.290 118.449 118.700 0.066 0.000 2.428 1128 N HA 0.123 4.838 4.740 -0.042 0.000 0.181 1128 N C -1.006 174.526 175.510 0.036 0.000 1.028 1128 N CA 0.973 53.999 53.050 -0.040 0.000 0.877 1128 N CB 0.318 38.824 38.487 0.031 0.000 1.064 1128 N HN 0.742 nan 8.380 nan 0.000 0.434 1129 D N -1.449 119.132 120.400 0.302 0.000 2.602 1129 D HA 0.482 5.097 4.640 -0.042 0.000 0.236 1129 D C -1.836 174.751 176.300 0.478 0.000 1.209 1129 D CA -0.364 53.829 54.000 0.322 0.000 0.831 1129 D CB 1.959 42.863 40.800 0.174 0.000 1.478 1129 D HN 0.011 nan 8.370 nan 0.000 0.438 1130 S N 0.960 116.882 115.700 0.371 0.000 2.548 1130 S HA 0.265 4.710 4.470 -0.042 0.000 0.278 1130 S C -0.258 174.429 174.600 0.144 0.000 1.150 1130 S CA -0.621 57.730 58.200 0.252 0.000 0.907 1130 S CB 1.115 64.482 63.200 0.277 0.000 1.108 1130 S HN 0.386 nan 8.310 nan 0.000 0.459 1131 K N 2.302 122.735 120.400 0.054 0.000 2.525 1131 K HA 0.169 4.464 4.320 -0.042 0.000 0.192 1131 K C 1.424 178.021 176.600 -0.004 0.000 1.029 1131 K CA 0.731 57.028 56.287 0.015 0.000 1.029 1131 K CB 0.013 32.497 32.500 -0.027 0.000 0.814 1131 K HN 0.572 nan 8.250 nan 0.000 0.503 1132 A N 0.799 123.629 122.820 0.017 0.000 2.275 1132 A HA 0.143 4.438 4.320 -0.042 0.000 0.212 1132 A C 0.576 178.237 177.584 0.128 0.000 1.201 1132 A CA -0.128 51.922 52.037 0.021 0.000 0.843 1132 A CB -0.027 18.953 19.000 -0.034 0.000 0.873 1132 A HN 0.122 nan 8.150 nan 0.000 0.492 1133 L N 1.398 122.695 121.223 0.124 0.000 2.367 1133 L HA 0.299 4.614 4.340 -0.042 0.000 0.275 1133 L C 0.018 176.934 176.870 0.077 0.000 1.129 1133 L CA -0.145 54.750 54.840 0.091 0.000 0.839 1133 L CB 0.470 42.580 42.059 0.085 0.000 1.133 1133 L HN 0.203 nan 8.230 nan 0.000 0.453 1134 R N 3.973 124.524 120.500 0.085 0.000 2.539 1134 R HA 0.202 4.517 4.340 -0.042 0.000 0.295 1134 R C -0.605 175.693 176.300 -0.003 0.000 1.138 1134 R CA -0.768 55.374 56.100 0.071 0.000 0.936 1134 R CB 1.188 31.606 30.300 0.195 0.000 1.182 1134 R HN 0.641 nan 8.270 nan 0.000 0.459 1135 N N 1.538 120.223 118.700 -0.026 0.000 2.727 1135 N HA -0.226 4.490 4.740 -0.042 0.000 0.249 1135 N C 0.759 176.240 175.510 -0.048 0.000 1.048 1135 N CA 1.608 54.628 53.050 -0.050 0.000 0.714 1135 N CB -0.700 37.734 38.487 -0.088 0.000 0.959 1135 N HN 1.099 nan 8.380 nan 0.000 0.544 1136 G N -1.430 107.346 108.800 -0.039 0.000 2.179 1136 G HA2 -0.342 3.593 3.960 -0.042 0.000 0.260 1136 G HA3 -0.342 3.593 3.960 -0.042 0.000 0.260 1136 G C 0.059 174.909 174.900 -0.083 0.000 0.977 1136 G CA 1.028 46.094 45.100 -0.056 0.000 0.641 1136 G HN 0.536 nan 8.290 nan 0.000 0.533 1137 K N -0.826 119.544 120.400 -0.050 0.000 2.340 1137 K HA 0.667 4.962 4.320 -0.042 0.000 0.244 1137 K C -0.520 176.106 176.600 0.042 0.000 0.973 1137 K CA -1.037 55.240 56.287 -0.017 0.000 0.828 1137 K CB 1.212 33.779 32.500 0.111 0.000 1.226 1137 K HN -0.034 nan 8.250 nan 0.000 0.437 1138 F N 0.722 120.777 119.950 0.175 0.000 2.418 1138 F HA 0.016 4.520 4.527 -0.038 0.000 0.341 1138 F C 1.607 177.502 175.800 0.160 0.000 1.120 1138 F CA -0.295 57.757 58.000 0.086 0.000 1.232 1138 F CB 0.776 39.769 39.000 -0.012 0.000 1.175 1138 F HN 0.235 nan 8.300 nan 0.000 0.569 1139 V N 1.866 121.922 119.914 0.237 0.000 2.913 1139 V HA 0.135 4.230 4.120 -0.042 0.000 0.260 1139 V C 0.800 176.854 176.094 -0.068 0.000 1.098 1139 V CA 1.842 64.142 62.300 -0.000 0.000 1.121 1139 V CB -0.797 30.912 31.823 -0.189 0.000 0.714 1139 V HN 0.865 nan 8.190 nan 0.000 0.487 1140 G N -1.320 107.517 108.800 0.061 0.000 2.606 1140 G HA2 0.436 4.371 3.960 -0.042 0.000 0.300 1140 G HA3 0.436 4.371 3.960 -0.042 0.000 0.300 1140 G C -1.626 173.125 174.900 -0.247 0.000 1.360 1140 G CA -0.534 44.601 45.100 0.058 0.000 0.783 1140 G HN 0.106 nan 8.290 nan 0.000 0.484 1141 L N 1.140 121.829 121.223 -0.891 0.000 2.513 1141 L HA 0.593 4.908 4.340 -0.042 0.000 0.272 1141 L C 0.666 176.967 176.870 -0.949 0.000 1.187 1141 L CA 0.058 53.992 54.840 -1.509 0.000 0.895 1141 L CB 0.414 40.994 42.059 -2.464 0.000 1.147 1141 L HN 0.904 nan 8.230 nan 0.000 0.483 1142 A N 6.812 129.126 122.820 -0.843 0.000 2.258 1142 A HA 0.669 4.964 4.320 -0.042 0.000 0.316 1142 A C -1.087 176.352 177.584 -0.242 0.000 1.279 1142 A CA -0.662 50.951 52.037 -0.706 0.000 0.876 1142 A CB 0.292 18.517 19.000 -1.292 0.000 1.170 1142 A HN 0.572 nan 8.150 nan 0.000 0.520 1143 L N 2.025 123.131 121.223 -0.194 0.000 2.334 1143 L HA 0.607 4.922 4.340 -0.042 0.000 0.273 1143 L C -0.544 176.386 176.870 0.099 0.000 1.013 1143 L CA -0.292 54.543 54.840 -0.009 0.000 0.816 1143 L CB 1.671 43.695 42.059 -0.059 0.000 1.278 1143 L HN 0.725 nan 8.230 nan 0.000 0.431 1144 D N 1.348 121.852 120.400 0.173 0.000 2.358 1144 D HA 0.165 4.780 4.640 -0.042 0.000 0.253 1144 D C 0.425 176.793 176.300 0.114 0.000 1.288 1144 D CA -0.173 53.947 54.000 0.201 0.000 0.950 1144 D CB 1.290 42.263 40.800 0.289 0.000 1.197 1144 D HN 0.420 nan 8.370 nan 0.000 0.550 1145 E N 1.468 121.719 120.200 0.084 0.000 2.435 1145 E HA -0.041 4.284 4.350 -0.042 0.000 0.195 1145 E C 0.505 177.140 176.600 0.058 0.000 1.029 1145 E CA 0.422 56.856 56.400 0.056 0.000 0.865 1145 E CB 0.631 30.356 29.700 0.041 0.000 0.833 1145 E HN 0.543 nan 8.360 nan 0.000 0.510 1146 D N 0.506 120.953 120.400 0.078 0.000 2.213 1146 D HA -0.014 4.601 4.640 -0.042 0.000 0.205 1146 D C 1.240 177.574 176.300 0.056 0.000 0.961 1146 D CA 0.660 54.703 54.000 0.072 0.000 0.853 1146 D CB 0.214 41.074 40.800 0.099 0.000 0.967 1146 D HN 0.159 nan 8.370 nan 0.000 0.496 1147 N N -0.136 118.600 118.700 0.060 0.000 2.297 1147 N HA 0.047 4.763 4.740 -0.042 0.000 0.208 1147 N C 0.265 175.793 175.510 0.030 0.000 1.176 1147 N CA 0.147 53.220 53.050 0.038 0.000 0.882 1147 N CB 0.907 39.411 38.487 0.029 0.000 1.134 1147 N HN 0.152 nan 8.380 nan 0.000 0.489 1148 Q N 0.618 120.444 119.800 0.043 0.000 2.215 1148 Q HA 0.207 4.523 4.340 -0.042 0.000 0.337 1148 Q C 0.646 176.664 176.000 0.030 0.000 0.887 1148 Q CA -0.151 55.669 55.803 0.028 0.000 1.134 1148 Q CB 0.776 29.527 28.738 0.022 0.000 1.303 1148 Q HN 0.171 nan 8.270 nan 0.000 0.421 1149 S N 0.389 116.105 115.700 0.028 0.000 2.419 1149 S HA -0.186 4.260 4.470 -0.042 0.000 0.233 1149 S C 1.484 176.092 174.600 0.012 0.000 1.016 1149 S CA 1.553 59.766 58.200 0.021 0.000 0.974 1149 S CB -0.146 63.065 63.200 0.018 0.000 0.786 1149 S HN 0.557 nan 8.310 nan 0.000 0.492 1150 D N 1.547 121.953 120.400 0.010 0.000 2.371 1150 D HA -0.037 4.578 4.640 -0.042 0.000 0.221 1150 D C 1.560 177.865 176.300 0.009 0.000 0.986 1150 D CA 0.409 54.413 54.000 0.007 0.000 0.899 1150 D CB -0.304 40.499 40.800 0.005 0.000 0.902 1150 D HN 0.514 nan 8.370 nan 0.000 0.530 1151 L N -0.252 120.979 121.223 0.012 0.000 2.638 1151 L HA 0.099 4.414 4.340 -0.042 0.000 0.232 1151 L C 2.120 179.008 176.870 0.029 0.000 1.099 1151 L CA 0.147 54.999 54.840 0.021 0.000 0.883 1151 L CB -0.084 41.982 42.059 0.011 0.000 1.136 1151 L HN -0.100 nan 8.230 nan 0.000 0.492 1152 T N -0.033 114.530 114.554 0.014 0.000 2.652 1152 T HA -0.192 4.133 4.350 -0.042 0.000 0.267 1152 T C 1.378 176.066 174.700 -0.020 0.000 1.039 1152 T CA 1.830 63.925 62.100 -0.008 0.000 1.153 1152 T CB -0.173 68.683 68.868 -0.019 0.000 0.863 1152 T HN 0.318 nan 8.240 nan 0.000 0.428 1153 D N 1.318 121.711 120.400 -0.011 0.000 2.104 1153 D HA -0.109 4.506 4.640 -0.042 0.000 0.194 1153 D C 1.916 178.219 176.300 0.005 0.000 0.994 1153 D CA 1.178 55.169 54.000 -0.013 0.000 0.830 1153 D CB -0.436 40.359 40.800 -0.009 0.000 0.959 1153 D HN 0.326 nan 8.370 nan 0.000 0.452 1154 D N 0.226 120.642 120.400 0.028 0.000 2.178 1154 D HA -0.047 4.568 4.640 -0.042 0.000 0.202 1154 D C 2.179 178.543 176.300 0.106 0.000 0.974 1154 D CA 0.423 54.457 54.000 0.057 0.000 0.841 1154 D CB -0.108 40.728 40.800 0.059 0.000 0.953 1154 D HN 0.164 nan 8.370 nan 0.000 0.478 1155 R N 0.108 120.674 120.500 0.110 0.000 2.081 1155 R HA 0.004 4.320 4.340 -0.042 0.000 0.235 1155 R C 2.448 178.770 176.300 0.038 0.000 1.131 1155 R CA 0.710 56.913 56.100 0.172 0.000 0.960 1155 R CB -0.207 30.158 30.300 0.108 0.000 0.856 1155 R HN 0.220 nan 8.270 nan 0.000 0.436 1156 I N 0.881 121.430 120.570 -0.034 0.000 2.226 1156 I HA -0.298 3.847 4.170 -0.042 0.000 0.245 1156 I C 2.592 178.723 176.117 0.024 0.000 1.100 1156 I CA 1.218 62.498 61.300 -0.033 0.000 1.374 1156 I CB -0.274 37.678 38.000 -0.079 0.000 1.057 1156 I HN 0.176 nan 8.210 nan 0.000 0.413 1157 K N 0.663 121.076 120.400 0.021 0.000 2.032 1157 K HA -0.243 4.053 4.320 -0.042 0.000 0.209 1157 K C 2.368 178.996 176.600 0.046 0.000 1.048 1157 K CA 2.041 58.332 56.287 0.005 0.000 0.927 1157 K CB -0.160 32.349 32.500 0.015 0.000 0.712 1157 K HN 0.142 nan 8.250 nan 0.000 0.441 1158 S N -0.272 115.520 115.700 0.153 0.000 2.368 1158 S HA -0.172 4.274 4.470 -0.042 0.000 0.224 1158 S C 1.672 176.461 174.600 0.316 0.000 1.029 1158 S CA 1.202 59.549 58.200 0.245 0.000 0.988 1158 S CB -0.464 62.969 63.200 0.389 0.000 0.838 1158 S HN 0.599 nan 8.310 nan 0.000 0.462 1159 W N 1.901 123.254 121.300 0.088 0.000 2.358 1159 W HA -0.062 4.569 4.660 -0.049 0.000 0.303 1159 W C 2.107 178.561 176.519 -0.108 0.000 1.208 1159 W CA 1.277 58.614 57.345 -0.014 0.000 1.274 1159 W CB -0.815 28.426 29.460 -0.364 0.000 1.138 1159 W HN 0.118 nan 8.180 nan 0.000 0.515 1160 V N 1.084 120.900 119.914 -0.163 0.000 2.407 1160 V HA -0.282 3.813 4.120 -0.042 0.000 0.248 1160 V C 2.464 178.267 176.094 -0.485 0.000 1.055 1160 V CA 2.032 63.981 62.300 -0.586 0.000 1.049 1160 V CB -1.668 29.729 31.823 -0.710 0.000 0.662 1160 V HN 0.275 nan 8.190 nan 0.000 0.455 1161 A N -0.744 121.934 122.820 -0.237 0.000 1.902 1161 A HA -0.308 3.987 4.320 -0.042 0.000 0.217 1161 A C 2.263 179.773 177.584 -0.124 0.000 1.181 1161 A CA 2.111 54.059 52.037 -0.148 0.000 0.623 1161 A CB -0.515 18.453 19.000 -0.053 0.000 0.818 1161 A HN 0.602 nan 8.150 nan 0.000 0.443 1162 Q N -0.347 119.392 119.800 -0.102 0.000 2.050 1162 Q HA -0.122 4.193 4.340 -0.042 0.000 0.202 1162 Q C 2.013 177.881 176.000 -0.219 0.000 0.980 1162 Q CA 1.486 57.238 55.803 -0.085 0.000 0.840 1162 Q CB -0.228 28.531 28.738 0.035 0.000 0.898 1162 Q HN 0.680 nan 8.270 nan 0.000 0.424 1163 L N 0.423 121.390 121.223 -0.427 0.000 2.083 1163 L HA -0.197 4.118 4.340 -0.042 0.000 0.209 1163 L C 2.491 179.223 176.870 -0.229 0.000 1.083 1163 L CA 1.291 55.793 54.840 -0.564 0.000 0.752 1163 L CB -0.364 41.275 42.059 -0.701 0.000 0.899 1163 L HN 0.196 nan 8.230 nan 0.000 0.433 1164 K N -0.587 119.767 120.400 -0.077 0.000 2.103 1164 K HA -0.182 4.113 4.320 -0.042 0.000 0.207 1164 K C 2.427 179.050 176.600 0.039 0.000 1.048 1164 K CA 1.638 57.971 56.287 0.076 0.000 0.930 1164 K CB -0.186 32.319 32.500 0.008 0.000 0.716 1164 K HN 0.133 nan 8.250 nan 0.000 0.444 1165 S N 0.985 116.673 115.700 -0.019 0.000 2.357 1165 S HA -0.130 4.315 4.470 -0.042 0.000 0.221 1165 S C 1.729 176.341 174.600 0.020 0.000 1.031 1165 S CA 1.148 59.350 58.200 0.004 0.000 0.982 1165 S CB -0.015 63.182 63.200 -0.005 0.000 0.853 1165 S HN 0.256 nan 8.310 nan 0.000 0.458 1166 E N -0.476 119.702 120.200 -0.037 0.000 2.152 1166 E HA -0.041 4.284 4.350 -0.042 0.000 0.192 1166 E C 1.550 178.212 176.600 0.103 0.000 0.983 1166 E CA 0.856 57.247 56.400 -0.016 0.000 0.818 1166 E CB -0.163 29.469 29.700 -0.115 0.000 0.758 1166 E HN 0.517 nan 8.360 nan 0.000 0.467 1167 F N 0.134 120.103 119.950 0.033 0.000 2.367 1167 F HA 0.155 4.659 4.527 -0.038 0.000 0.298 1167 F C 1.707 177.513 175.800 0.009 0.000 1.094 1167 F CA 0.997 59.015 58.000 0.030 0.000 1.409 1167 F CB -0.159 38.739 39.000 -0.169 0.000 1.064 1167 F HN 0.071 nan 8.300 nan 0.000 0.528 1168 G N 1.069 109.977 108.800 0.181 0.000 2.204 1168 G HA2 -0.245 3.690 3.960 -0.042 0.000 0.244 1168 G HA3 -0.245 3.690 3.960 -0.042 0.000 0.244 1168 G C -0.140 174.786 174.900 0.043 0.000 1.062 1168 G CA 0.204 45.370 45.100 0.109 0.000 0.798 1168 G HN 0.301 nan 8.290 nan 0.000 0.496 1169 L N 0.000 121.240 121.223 0.029 0.000 2.949 1169 L HA 0.000 4.315 4.340 -0.042 0.000 0.249 1169 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 1169 L CB 0.000 41.989 42.059 -0.116 0.000 0.961 1169 L HN 0.000 nan 8.230 nan 0.000 0.502