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 1s8f_1_A DATA FIRST_RESID 1005 DATA SEQUENCE SSLFKVILLG DGGVGKSSLM NRYVTNKFDT QLFHTIGVEF LNKDLEVDGH DATA SEQUENCE FVTMQIWDTA GQERFRSLRT PFYRGSDCCL LTFSVDDSQS FQNLSNWKKE DATA SEQUENCE FIYYADVXXP ESFPFVILGN KIDISERQVS TEEAQAWCRD NGDYPYFETS DATA SEQUENCE AKDATNVAAA FEEAVRRVLA 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 1005 S HA 0.000 nan 4.470 nan 0.000 0.327 1005 S C 0.000 174.649 174.600 0.082 0.000 1.055 1005 S CA 0.000 58.237 58.200 0.062 0.000 1.107 1005 S CB 0.000 63.232 63.200 0.053 0.000 0.593 1006 S N 1.237 116.994 115.700 0.095 0.000 2.679 1006 S HA 0.489 4.934 4.470 -0.040 0.000 0.233 1006 S C -0.014 174.696 174.600 0.182 0.000 0.951 1006 S CA -0.305 57.977 58.200 0.136 0.000 0.973 1006 S CB -0.676 62.605 63.200 0.136 0.000 0.778 1006 S HN 0.714 nan 8.310 nan 0.000 0.477 1007 L N 2.379 123.695 121.223 0.156 0.000 2.307 1007 L HA 0.783 5.099 4.340 -0.040 0.000 0.284 1007 L C -0.795 176.211 176.870 0.226 0.000 1.023 1007 L CA -0.952 53.966 54.840 0.130 0.000 0.810 1007 L CB 0.934 43.036 42.059 0.073 0.000 1.231 1007 L HN 0.390 nan 8.230 nan 0.000 0.423 1008 F N 2.562 122.557 119.950 0.074 0.000 2.629 1008 F HA 0.717 5.220 4.527 -0.041 0.000 0.316 1008 F C -1.075 174.786 175.800 0.103 0.000 1.081 1008 F CA -1.052 56.992 58.000 0.073 0.000 0.954 1008 F CB 1.408 40.444 39.000 0.059 0.000 1.337 1008 F HN 0.501 nan 8.300 nan 0.000 0.474 1009 K N 2.258 122.819 120.400 0.269 0.000 2.378 1009 K HA 0.750 5.046 4.320 -0.040 0.000 0.252 1009 K C -1.859 174.882 176.600 0.234 0.000 0.931 1009 K CA -0.839 55.553 56.287 0.175 0.000 0.794 1009 K CB 2.434 34.999 32.500 0.109 0.000 1.181 1009 K HN 0.973 nan 8.250 nan 0.000 0.425 1010 V N 1.754 121.806 119.914 0.229 0.000 2.962 1010 V HA 0.711 4.807 4.120 -0.040 0.000 0.313 1010 V C -1.056 175.169 176.094 0.219 0.000 1.099 1010 V CA -0.948 61.475 62.300 0.204 0.000 0.971 1010 V CB 1.738 33.690 31.823 0.215 0.000 1.028 1010 V HN 0.889 nan 8.190 nan 0.000 0.430 1011 I N 3.353 123.986 120.570 0.105 0.000 2.582 1011 I HA 0.519 4.665 4.170 -0.040 0.000 0.292 1011 I C -1.231 174.883 176.117 -0.005 0.000 1.066 1011 I CA -0.993 60.370 61.300 0.105 0.000 1.053 1011 I CB 1.932 39.955 38.000 0.039 0.000 1.241 1011 I HN 0.679 nan 8.210 nan 0.000 0.421 1012 L N 7.937 129.186 121.223 0.043 0.000 2.276 1012 L HA 0.492 4.808 4.340 -0.040 0.000 0.286 1012 L C -0.830 175.970 176.870 -0.118 0.000 1.061 1012 L CA -0.540 54.280 54.840 -0.035 0.000 0.807 1012 L CB 1.038 43.109 42.059 0.020 0.000 1.177 1012 L HN 0.514 nan 8.230 nan 0.000 0.429 1013 L N 2.963 124.050 121.223 -0.227 0.000 2.410 1013 L HA 0.905 5.221 4.340 -0.040 0.000 0.270 1013 L C 0.082 176.493 176.870 -0.765 0.000 0.983 1013 L CA -0.454 54.098 54.840 -0.479 0.000 0.822 1013 L CB 2.231 44.134 42.059 -0.260 0.000 1.285 1013 L HN 0.782 nan 8.230 nan 0.000 0.409 1014 G N 1.026 108.966 108.800 -1.433 0.000 2.338 1014 G HA2 0.220 4.156 3.960 -0.040 0.000 0.295 1014 G HA3 0.220 4.156 3.960 -0.040 0.000 0.295 1014 G C -1.921 172.558 174.900 -0.702 0.000 1.461 1014 G CA -0.851 43.529 45.100 -1.199 0.000 0.817 1014 G HN 0.391 nan 8.290 nan 0.000 0.556 1015 D N -0.148 120.306 120.400 0.090 0.000 2.406 1015 D HA 0.411 5.027 4.640 -0.040 0.000 0.234 1015 D C 1.276 177.679 176.300 0.171 0.000 1.196 1015 D CA 1.186 55.398 54.000 0.354 0.000 0.881 1015 D CB 0.561 41.562 40.800 0.334 0.000 1.205 1015 D HN 0.695 nan 8.370 nan 0.000 0.453 1016 G N -0.670 108.263 108.800 0.222 0.000 2.380 1016 G HA2 0.386 4.322 3.960 -0.040 0.000 0.242 1016 G HA3 0.386 4.322 3.960 -0.040 0.000 0.242 1016 G C 1.096 176.075 174.900 0.132 0.000 1.298 1016 G CA 0.034 45.233 45.100 0.165 0.000 0.878 1016 G HN 0.759 nan 8.290 nan 0.000 0.542 1017 G N 0.078 108.947 108.800 0.115 0.000 2.217 1017 G HA2 -0.250 3.686 3.960 -0.040 0.000 0.246 1017 G HA3 -0.250 3.686 3.960 -0.040 0.000 0.246 1017 G C 1.397 176.354 174.900 0.094 0.000 0.990 1017 G CA 0.840 46.004 45.100 0.106 0.000 0.627 1017 G HN 1.962 nan 8.290 nan 0.000 0.522 1018 V N -1.465 118.498 119.914 0.082 0.000 2.970 1018 V HA 0.487 4.583 4.120 -0.040 0.000 0.260 1018 V C 1.870 177.988 176.094 0.040 0.000 1.100 1018 V CA 1.873 64.210 62.300 0.062 0.000 1.122 1018 V CB -0.329 31.527 31.823 0.055 0.000 0.721 1018 V HN 2.340 nan 8.190 nan 0.000 0.483 1019 G N -0.012 108.823 108.800 0.058 0.000 2.155 1019 G HA2 -0.177 3.759 3.960 -0.040 0.000 0.135 1019 G HA3 -0.177 3.759 3.960 -0.040 0.000 0.135 1019 G C 0.460 175.402 174.900 0.069 0.000 1.023 1019 G CA 0.208 45.354 45.100 0.077 0.000 0.688 1019 G HN 0.474 nan 8.290 nan 0.000 0.499 1020 K N 0.462 120.891 120.400 0.049 0.000 2.002 1020 K HA -0.020 4.276 4.320 -0.040 0.000 0.209 1020 K C 2.615 179.262 176.600 0.079 0.000 1.048 1020 K CA 1.648 57.967 56.287 0.053 0.000 0.930 1020 K CB -0.259 32.251 32.500 0.017 0.000 0.714 1020 K HN 0.260 nan 8.250 nan 0.000 0.438 1021 S N 0.961 116.699 115.700 0.063 0.000 2.359 1021 S HA -0.134 4.312 4.470 -0.040 0.000 0.224 1021 S C 2.139 176.765 174.600 0.043 0.000 1.035 1021 S CA 1.610 59.834 58.200 0.040 0.000 1.018 1021 S CB -0.198 63.016 63.200 0.023 0.000 0.876 1021 S HN 0.242 nan 8.310 nan 0.000 0.448 1022 S N 1.635 117.376 115.700 0.068 0.000 2.383 1022 S HA 0.045 4.491 4.470 -0.040 0.000 0.227 1022 S C 1.819 176.513 174.600 0.157 0.000 1.026 1022 S CA 0.825 59.090 58.200 0.109 0.000 0.981 1022 S CB -0.412 62.912 63.200 0.208 0.000 0.818 1022 S HN 0.335 nan 8.310 nan 0.000 0.472 1023 L N 0.738 122.057 121.223 0.160 0.000 2.046 1023 L HA -0.136 4.180 4.340 -0.040 0.000 0.208 1023 L C 2.531 179.531 176.870 0.217 0.000 1.077 1023 L CA 1.244 56.211 54.840 0.212 0.000 0.747 1023 L CB -0.501 41.689 42.059 0.219 0.000 0.896 1023 L HN 0.334 nan 8.230 nan 0.000 0.432 1024 M N -0.763 118.928 119.600 0.150 0.000 2.086 1024 M HA -0.215 4.241 4.480 -0.040 0.000 0.261 1024 M C 2.100 178.385 176.300 -0.025 0.000 1.067 1024 M CA 1.804 57.124 55.300 0.033 0.000 1.116 1024 M CB -0.518 32.100 32.600 0.030 0.000 1.348 1024 M HN 0.207 nan 8.290 nan 0.000 0.407 1025 N N 0.383 119.083 118.700 0.000 0.000 2.120 1025 N HA -0.185 4.531 4.740 -0.040 0.000 0.188 1025 N C 1.634 177.143 175.510 -0.001 0.000 1.024 1025 N CA 1.438 54.472 53.050 -0.027 0.000 0.852 1025 N CB -0.099 38.371 38.487 -0.028 0.000 1.003 1025 N HN 0.082 nan 8.380 nan 0.000 0.424 1026 R N -0.429 120.113 120.500 0.070 0.000 2.083 1026 R HA -0.143 4.172 4.340 -0.040 0.000 0.237 1026 R C 2.048 178.393 176.300 0.074 0.000 1.137 1026 R CA 1.475 57.634 56.100 0.098 0.000 0.951 1026 R CB -1.426 28.968 30.300 0.157 0.000 0.851 1026 R HN 0.394 nan 8.270 nan 0.000 0.434 1027 Y N 0.042 120.274 120.300 -0.114 0.000 2.145 1027 Y HA -0.111 4.415 4.550 -0.041 0.000 0.286 1027 Y C 2.002 177.770 175.900 -0.220 0.000 1.145 1027 Y CA 1.765 59.725 58.100 -0.233 0.000 1.148 1027 Y CB -0.455 37.599 38.460 -0.678 0.000 0.981 1027 Y HN -0.045 nan 8.280 nan 0.000 0.507 1028 V N -0.572 119.151 119.914 -0.318 0.000 2.407 1028 V HA -0.164 3.932 4.120 -0.040 0.000 0.245 1028 V C 2.058 178.005 176.094 -0.245 0.000 1.041 1028 V CA 2.305 64.380 62.300 -0.373 0.000 1.040 1028 V CB -0.847 30.819 31.823 -0.262 0.000 0.671 1028 V HN 0.628 nan 8.190 nan 0.000 0.455 1029 T N -3.877 110.587 114.554 -0.151 0.000 3.044 1029 T HA 0.160 4.486 4.350 -0.040 0.000 0.260 1029 T C 0.869 175.527 174.700 -0.069 0.000 1.019 1029 T CA 0.342 62.378 62.100 -0.108 0.000 0.921 1029 T CB -0.431 68.386 68.868 -0.085 0.000 1.053 1029 T HN 0.330 nan 8.240 nan 0.000 0.533 1030 N N 1.034 119.701 118.700 -0.055 0.000 2.710 1030 N HA -0.179 4.537 4.740 -0.040 0.000 0.249 1030 N C -0.865 174.656 175.510 0.019 0.000 1.059 1030 N CA 0.927 53.972 53.050 -0.009 0.000 0.720 1030 N CB -1.253 37.223 38.487 -0.018 0.000 0.983 1030 N HN 0.705 nan 8.380 nan 0.000 0.544 1031 K N -0.356 120.061 120.400 0.029 0.000 2.385 1031 K HA 0.500 4.795 4.320 -0.040 0.000 0.248 1031 K C -1.097 175.580 176.600 0.128 0.000 0.955 1031 K CA -0.781 55.539 56.287 0.056 0.000 0.816 1031 K CB 1.220 33.725 32.500 0.008 0.000 1.250 1031 K HN 0.089 nan 8.250 nan 0.000 0.434 1032 F N 2.620 122.561 119.950 -0.014 0.000 2.359 1032 F HA 0.315 4.818 4.527 -0.041 0.000 0.369 1032 F C -0.870 174.920 175.800 -0.016 0.000 1.084 1032 F CA -0.620 57.374 58.000 -0.010 0.000 1.096 1032 F CB 0.612 39.609 39.000 -0.004 0.000 1.335 1032 F HN 0.374 nan 8.300 nan 0.000 0.457 1033 D N 2.931 123.092 120.400 -0.399 0.000 2.198 1033 D HA 0.117 4.733 4.640 -0.040 0.000 0.247 1033 D C 0.641 176.575 176.300 -0.609 0.000 1.010 1033 D CA -0.078 53.689 54.000 -0.389 0.000 0.880 1033 D CB 2.456 43.130 40.800 -0.209 0.000 1.209 1033 D HN 0.506 nan 8.370 nan 0.000 0.451 1034 T N 1.098 115.376 114.554 -0.460 0.000 3.081 1034 T HA -0.011 4.315 4.350 -0.040 0.000 0.255 1034 T C 0.380 174.938 174.700 -0.237 0.000 1.113 1034 T CA 0.770 62.652 62.100 -0.363 0.000 1.082 1034 T CB 0.197 68.948 68.868 -0.195 0.000 0.939 1034 T HN 0.296 nan 8.240 nan 0.000 0.506 1035 Q N 1.486 121.147 119.800 -0.232 0.000 2.965 1035 Q HA 0.411 4.727 4.340 -0.040 0.000 0.288 1035 Q C -1.059 174.772 176.000 -0.282 0.000 0.974 1035 Q CA -0.263 55.401 55.803 -0.232 0.000 0.849 1035 Q CB 1.124 29.736 28.738 -0.210 0.000 1.280 1035 Q HN 0.433 nan 8.270 nan 0.000 0.441 1036 L N 0.768 121.826 121.223 -0.276 0.000 2.418 1036 L HA 0.371 4.687 4.340 -0.040 0.000 0.265 1036 L C 0.162 176.838 176.870 -0.322 0.000 1.143 1036 L CA -0.583 54.129 54.840 -0.213 0.000 0.809 1036 L CB 0.424 42.397 42.059 -0.143 0.000 1.124 1036 L HN 0.319 nan 8.230 nan 0.000 0.456 1037 F N 0.853 120.633 119.950 -0.284 0.000 2.553 1037 F HA 0.031 4.532 4.527 -0.043 0.000 0.356 1037 F C 0.958 176.554 175.800 -0.340 0.000 1.142 1037 F CA 0.107 57.935 58.000 -0.285 0.000 1.322 1037 F CB 0.011 38.908 39.000 -0.171 0.000 1.126 1037 F HN 0.312 nan 8.300 nan 0.000 0.599 1038 H N 1.589 120.739 119.070 0.134 0.000 2.652 1038 H HA 0.218 4.751 4.556 -0.039 0.000 0.298 1038 H C -0.291 175.079 175.328 0.071 0.000 1.076 1038 H CA -0.258 55.838 56.048 0.080 0.000 1.360 1038 H CB 0.517 30.311 29.762 0.053 0.000 1.421 1038 H HN 0.425 nan 8.280 nan 0.000 0.464 1039 T N 5.450 120.085 114.554 0.135 0.000 2.756 1039 T HA 0.325 4.651 4.350 -0.040 0.000 0.290 1039 T C 1.164 175.847 174.700 -0.028 0.000 0.985 1039 T CA -0.619 61.498 62.100 0.028 0.000 0.955 1039 T CB 0.510 69.362 68.868 -0.027 0.000 0.930 1039 T HN 0.399 nan 8.240 nan 0.000 0.451 1040 I N 4.376 124.867 120.570 -0.132 0.000 2.260 1040 I HA 0.486 4.632 4.170 -0.040 0.000 0.297 1040 I C 1.202 177.162 176.117 -0.261 0.000 1.143 1040 I CA 0.295 61.366 61.300 -0.381 0.000 1.271 1040 I CB -0.443 37.218 38.000 -0.564 0.000 1.461 1040 I HN 0.962 nan 8.210 nan 0.000 0.530 1041 G N 4.986 113.696 108.800 -0.150 0.000 2.249 1041 G HA2 0.101 4.037 3.960 -0.040 0.000 0.089 1041 G HA3 0.101 4.037 3.960 -0.040 0.000 0.089 1041 G C -0.716 174.211 174.900 0.045 0.000 1.206 1041 G CA -0.034 45.051 45.100 -0.024 0.000 1.190 1041 G HN 0.592 nan 8.290 nan 0.000 0.454 1042 V N -2.226 117.682 119.914 -0.011 0.000 3.167 1042 V HA 1.014 5.110 4.120 -0.040 0.000 0.310 1042 V C -1.113 174.946 176.094 -0.059 0.000 1.207 1042 V CA -0.478 61.853 62.300 0.052 0.000 1.059 1042 V CB 1.681 33.601 31.823 0.161 0.000 1.079 1042 V HN 1.175 nan 8.190 nan 0.000 0.446 1043 E N 1.070 121.248 120.200 -0.036 0.000 2.390 1043 E HA 0.736 5.062 4.350 -0.040 0.000 0.277 1043 E C -1.717 174.696 176.600 -0.312 0.000 0.939 1043 E CA -0.532 55.729 56.400 -0.232 0.000 0.769 1043 E CB 2.798 32.394 29.700 -0.175 0.000 1.251 1043 E HN 0.882 nan 8.360 nan 0.000 0.450 1044 F N -0.518 119.049 119.950 -0.637 0.000 2.662 1044 F HA 0.773 5.274 4.527 -0.043 0.000 0.312 1044 F C -2.063 173.449 175.800 -0.480 0.000 1.113 1044 F CA -1.155 56.377 58.000 -0.778 0.000 0.951 1044 F CB 1.257 39.232 39.000 -1.708 0.000 1.344 1044 F HN 0.340 nan 8.300 nan 0.000 0.462 1045 L N 2.106 123.239 121.223 -0.151 0.000 2.445 1045 L HA 0.466 4.782 4.340 -0.040 0.000 0.262 1045 L C -1.178 175.671 176.870 -0.035 0.000 0.974 1045 L CA -0.963 53.793 54.840 -0.140 0.000 0.822 1045 L CB 2.340 44.300 42.059 -0.165 0.000 1.339 1045 L HN 0.599 nan 8.230 nan 0.000 0.409 1046 N N 1.568 120.243 118.700 -0.042 0.000 2.472 1046 N HA 0.287 5.003 4.740 -0.040 0.000 0.277 1046 N C -0.707 174.730 175.510 -0.121 0.000 1.081 1046 N CA -0.418 52.599 53.050 -0.055 0.000 0.973 1046 N CB 1.266 39.732 38.487 -0.035 0.000 1.105 1046 N HN 0.269 nan 8.380 nan 0.000 0.470 1047 K N 1.620 121.935 120.400 -0.142 0.000 2.367 1047 K HA 0.277 4.573 4.320 -0.040 0.000 0.263 1047 K C -1.373 175.149 176.600 -0.130 0.000 1.000 1047 K CA -0.554 55.618 56.287 -0.191 0.000 0.891 1047 K CB 0.312 32.686 32.500 -0.211 0.000 1.117 1047 K HN 0.324 nan 8.250 nan 0.000 0.443 1048 D N 4.614 124.948 120.400 -0.110 0.000 2.316 1048 D HA 0.273 4.889 4.640 -0.040 0.000 0.245 1048 D C -0.152 176.149 176.300 0.002 0.000 1.171 1048 D CA 0.051 54.026 54.000 -0.041 0.000 0.856 1048 D CB 0.540 41.312 40.800 -0.047 0.000 1.090 1048 D HN 0.425 nan 8.370 nan 0.000 0.476 1049 L N 1.280 122.548 121.223 0.075 0.000 2.230 1049 L HA 0.595 4.911 4.340 -0.040 0.000 0.255 1049 L C -0.003 176.978 176.870 0.184 0.000 1.039 1049 L CA -1.095 53.815 54.840 0.117 0.000 0.846 1049 L CB 1.707 43.851 42.059 0.142 0.000 1.419 1049 L HN 0.227 nan 8.230 nan 0.000 0.435 1050 E N 0.746 121.026 120.200 0.133 0.000 2.283 1050 E HA 0.529 4.855 4.350 -0.040 0.000 0.258 1050 E C -1.632 174.989 176.600 0.035 0.000 0.893 1050 E CA -0.702 55.739 56.400 0.067 0.000 0.798 1050 E CB 2.016 31.719 29.700 0.005 0.000 1.242 1050 E HN 0.426 nan 8.360 nan 0.000 0.414 1051 V N 1.124 121.065 119.914 0.046 0.000 2.680 1051 V HA 0.557 4.653 4.120 -0.040 0.000 0.309 1051 V C -0.318 175.753 176.094 -0.038 0.000 1.052 1051 V CA -0.578 61.740 62.300 0.031 0.000 0.908 1051 V CB 1.607 33.482 31.823 0.086 0.000 1.001 1051 V HN 0.777 nan 8.190 nan 0.000 0.431 1052 D N 3.231 123.584 120.400 -0.080 0.000 2.737 1052 D HA -0.142 4.473 4.640 -0.040 0.000 0.233 1052 D C 1.285 177.304 176.300 -0.469 0.000 1.155 1052 D CA 2.316 56.212 54.000 -0.172 0.000 0.667 1052 D CB -1.304 39.466 40.800 -0.050 0.000 1.060 1052 D HN 2.102 nan 8.370 nan 0.000 0.427 1053 G N -0.719 107.852 108.800 -0.382 0.000 2.153 1053 G HA2 -0.323 3.613 3.960 -0.040 0.000 0.252 1053 G HA3 -0.323 3.613 3.960 -0.040 0.000 0.252 1053 G C 0.082 174.575 174.900 -0.679 0.000 0.994 1053 G CA 0.615 45.420 45.100 -0.491 0.000 0.698 1053 G HN 0.665 nan 8.290 nan 0.000 0.521 1054 H N -1.237 117.720 119.070 -0.190 0.000 2.797 1054 H HA 0.560 5.092 4.556 -0.040 0.000 0.372 1054 H C -0.113 175.088 175.328 -0.211 0.000 1.168 1054 H CA -1.428 54.493 56.048 -0.211 0.000 1.163 1054 H CB 0.915 30.644 29.762 -0.055 0.000 1.778 1054 H HN 0.076 nan 8.280 nan 0.000 0.551 1055 F N 1.421 121.477 119.950 0.176 0.000 2.438 1055 F HA 0.285 4.788 4.527 -0.040 0.000 0.356 1055 F C 0.814 176.691 175.800 0.128 0.000 1.099 1055 F CA -0.557 57.510 58.000 0.112 0.000 1.185 1055 F CB 0.888 39.932 39.000 0.073 0.000 1.115 1055 F HN 0.187 nan 8.300 nan 0.000 0.526 1056 V N 0.035 120.133 119.914 0.306 0.000 2.789 1056 V HA 0.661 4.757 4.120 -0.040 0.000 0.311 1056 V C -0.572 175.632 176.094 0.183 0.000 1.073 1056 V CA -0.560 61.901 62.300 0.268 0.000 0.921 1056 V CB 1.678 33.711 31.823 0.349 0.000 1.009 1056 V HN 0.639 nan 8.190 nan 0.000 0.426 1057 T N 6.532 121.145 114.554 0.098 0.000 2.756 1057 T HA 0.498 4.824 4.350 -0.040 0.000 0.290 1057 T C -0.310 174.218 174.700 -0.286 0.000 0.985 1057 T CA -0.132 61.942 62.100 -0.042 0.000 0.955 1057 T CB 1.050 69.901 68.868 -0.028 0.000 0.930 1057 T HN 0.899 nan 8.240 nan 0.000 0.451 1058 M N 3.802 123.157 119.600 -0.407 0.000 2.113 1058 M HA 0.314 4.770 4.480 -0.040 0.000 0.352 1058 M C -0.241 175.874 176.300 -0.308 0.000 1.170 1058 M CA -0.544 54.307 55.300 -0.749 0.000 1.053 1058 M CB 0.834 33.037 32.600 -0.662 0.000 1.601 1058 M HN 0.555 nan 8.290 nan 0.000 0.459 1059 Q N 5.533 125.199 119.800 -0.223 0.000 2.340 1059 Q HA 0.483 4.799 4.340 -0.040 0.000 0.259 1059 Q C -1.579 174.510 176.000 0.148 0.000 0.964 1059 Q CA -0.401 55.397 55.803 -0.010 0.000 0.900 1059 Q CB 0.962 29.735 28.738 0.058 0.000 1.228 1059 Q HN 0.763 nan 8.270 nan 0.000 0.449 1060 I N 4.315 124.950 120.570 0.109 0.000 2.339 1060 I HA 0.352 4.498 4.170 -0.040 0.000 0.290 1060 I C -0.909 175.331 176.117 0.205 0.000 0.994 1060 I CA -0.644 60.777 61.300 0.202 0.000 1.191 1060 I CB 0.692 38.758 38.000 0.110 0.000 1.343 1060 I HN 0.552 nan 8.210 nan 0.000 0.458 1061 W N 5.236 126.609 121.300 0.122 0.000 2.647 1061 W HA 0.537 5.170 4.660 -0.044 0.000 0.353 1061 W C -0.140 176.439 176.519 0.101 0.000 1.080 1061 W CA -0.262 57.166 57.345 0.138 0.000 1.208 1061 W CB 1.033 30.576 29.460 0.139 0.000 1.396 1061 W HN 0.472 nan 8.180 nan 0.000 0.573 1062 D N -0.929 119.665 120.400 0.322 0.000 2.752 1062 D HA 0.587 5.203 4.640 -0.040 0.000 0.313 1062 D C -1.007 175.428 176.300 0.224 0.000 1.225 1062 D CA -0.562 53.564 54.000 0.209 0.000 0.976 1062 D CB 1.685 42.553 40.800 0.113 0.000 1.443 1062 D HN 0.275 nan 8.370 nan 0.000 0.515 1063 T N -3.776 110.878 114.554 0.168 0.000 2.864 1063 T HA 0.719 5.045 4.350 -0.040 0.000 0.299 1063 T C -0.246 174.562 174.700 0.180 0.000 1.166 1063 T CA -0.529 61.701 62.100 0.217 0.000 1.007 1063 T CB 1.157 70.220 68.868 0.325 0.000 1.219 1063 T HN 0.769 nan 8.240 nan 0.000 0.506 1064 A N 0.160 123.108 122.820 0.214 0.000 2.540 1064 A HA 0.539 4.834 4.320 -0.040 0.000 0.239 1064 A C 1.459 179.256 177.584 0.355 0.000 1.061 1064 A CA 0.138 52.335 52.037 0.267 0.000 0.758 1064 A CB -0.519 18.655 19.000 0.291 0.000 0.991 1064 A HN 1.392 nan 8.150 nan 0.000 0.502 1065 G N 0.989 109.996 108.800 0.346 0.000 2.838 1065 G HA2 0.240 4.176 3.960 -0.040 0.000 0.210 1065 G HA3 0.240 4.176 3.960 -0.040 0.000 0.210 1065 G C 0.508 175.696 174.900 0.481 0.000 1.153 1065 G CA -0.037 45.344 45.100 0.469 0.000 0.778 1065 G HN 0.758 nan 8.290 nan 0.000 0.539 1066 Q N 0.391 120.392 119.800 0.335 0.000 2.337 1066 Q HA 0.233 4.549 4.340 -0.040 0.000 0.270 1066 Q C 1.235 177.267 176.000 0.052 0.000 1.002 1066 Q CA 0.019 55.897 55.803 0.125 0.000 0.888 1066 Q CB 1.512 30.197 28.738 -0.088 0.000 1.222 1066 Q HN 0.469 nan 8.270 nan 0.000 0.400 1067 E N 2.974 123.154 120.200 -0.032 0.000 2.130 1067 E HA -0.309 4.017 4.350 -0.040 0.000 0.196 1067 E C 1.379 177.914 176.600 -0.109 0.000 0.998 1067 E CA 1.532 57.888 56.400 -0.074 0.000 0.806 1067 E CB 0.139 29.779 29.700 -0.100 0.000 0.738 1067 E HN 0.623 nan 8.360 nan 0.000 0.459 1068 R N -0.645 119.708 120.500 -0.245 0.000 2.285 1068 R HA -0.083 4.233 4.340 -0.040 0.000 0.213 1068 R C 0.725 176.904 176.300 -0.203 0.000 1.068 1068 R CA 0.936 56.864 56.100 -0.288 0.000 1.004 1068 R CB -0.201 29.838 30.300 -0.435 0.000 0.873 1068 R HN 0.116 nan 8.270 nan 0.000 0.467 1069 F N 0.970 120.958 119.950 0.064 0.000 2.639 1069 F HA 0.383 4.908 4.527 -0.002 0.000 0.300 1069 F C 2.014 177.857 175.800 0.072 0.000 1.109 1069 F CA -1.393 56.653 58.000 0.078 0.000 1.335 1069 F CB -0.171 38.895 39.000 0.109 0.000 1.014 1069 F HN -0.054 nan 8.300 nan 0.000 0.537 1070 R N 0.786 121.380 120.500 0.157 0.000 2.103 1070 R HA -0.206 4.110 4.340 -0.040 0.000 0.242 1070 R C 2.297 178.575 176.300 -0.037 0.000 1.142 1070 R CA 2.132 58.260 56.100 0.048 0.000 0.960 1070 R CB -0.203 30.069 30.300 -0.046 0.000 0.858 1070 R HN 0.339 nan 8.270 nan 0.000 0.439 1071 S N -0.102 115.598 115.700 0.001 0.000 2.474 1071 S HA -0.064 4.382 4.470 -0.040 0.000 0.235 1071 S C 1.884 176.493 174.600 0.016 0.000 0.997 1071 S CA 0.782 58.963 58.200 -0.031 0.000 0.949 1071 S CB -0.176 63.034 63.200 0.018 0.000 0.766 1071 S HN 0.365 nan 8.310 nan 0.000 0.517 1072 L N 0.884 122.172 121.223 0.110 0.000 2.375 1072 L HA 0.181 4.497 4.340 -0.040 0.000 0.215 1072 L C 2.813 179.855 176.870 0.287 0.000 1.108 1072 L CA 0.764 55.715 54.840 0.184 0.000 0.830 1072 L CB -0.257 41.897 42.059 0.159 0.000 0.959 1072 L HN 0.472 nan 8.230 nan 0.000 0.457 1073 R N -0.725 119.897 120.500 0.202 0.000 2.191 1073 R HA 0.028 4.344 4.340 -0.040 0.000 0.196 1073 R C 2.145 178.470 176.300 0.042 0.000 0.991 1073 R CA 1.001 57.290 56.100 0.315 0.000 1.075 1073 R CB -0.982 29.545 30.300 0.378 0.000 1.040 1073 R HN 0.130 nan 8.270 nan 0.000 0.526 1074 T N -0.692 113.586 114.554 -0.460 0.000 2.881 1074 T HA 0.049 4.375 4.350 -0.040 0.000 0.270 1074 T C -0.908 173.440 174.700 -0.586 0.000 1.068 1074 T CA 0.454 61.899 62.100 -1.092 0.000 1.131 1074 T CB -1.027 66.992 68.868 -1.415 0.000 0.871 1074 T HN 0.143 nan 8.240 nan 0.000 0.479 1075 P HA 0.048 nan 4.420 nan 0.000 0.226 1075 P C 0.409 177.344 177.300 -0.609 0.000 1.146 1075 P CA 0.715 63.511 63.100 -0.506 0.000 0.773 1075 P CB -0.355 30.922 31.700 -0.706 0.000 0.772 1076 F N -4.221 115.695 119.950 -0.057 0.000 2.664 1076 F HA 0.165 4.663 4.527 -0.048 0.000 0.303 1076 F C 1.581 177.353 175.800 -0.046 0.000 1.092 1076 F CA -0.123 57.802 58.000 -0.125 0.000 1.305 1076 F CB -0.444 38.504 39.000 -0.086 0.000 1.054 1076 F HN -0.131 nan 8.300 nan 0.000 0.565 1077 Y N 0.556 120.839 120.300 -0.028 0.000 2.293 1077 Y HA -0.025 4.505 4.550 -0.033 0.000 0.291 1077 Y C 1.677 177.525 175.900 -0.086 0.000 1.137 1077 Y CA -0.029 58.073 58.100 0.003 0.000 1.202 1077 Y CB -0.816 37.652 38.460 0.012 0.000 0.990 1077 Y HN -0.036 nan 8.280 nan 0.000 0.537 1078 R N 0.298 120.816 120.500 0.030 0.000 2.585 1078 R HA 0.197 4.513 4.340 -0.040 0.000 0.275 1078 R C 1.209 177.476 176.300 -0.054 0.000 1.018 1078 R CA 1.221 57.296 56.100 -0.041 0.000 1.072 1078 R CB -0.123 30.130 30.300 -0.079 0.000 0.953 1078 R HN 0.562 nan 8.270 nan 0.000 0.419 1079 G N 2.273 111.068 108.800 -0.009 0.000 2.176 1079 G HA2 -0.276 3.660 3.960 -0.040 0.000 0.253 1079 G HA3 -0.276 3.660 3.960 -0.040 0.000 0.253 1079 G C -0.172 174.772 174.900 0.074 0.000 0.979 1079 G CA 0.268 45.380 45.100 0.020 0.000 0.641 1079 G HN 0.637 nan 8.290 nan 0.000 0.530 1080 S N 1.050 116.823 115.700 0.122 0.000 2.516 1080 S HA 0.344 4.790 4.470 -0.040 0.000 0.282 1080 S C 0.877 175.711 174.600 0.390 0.000 1.286 1080 S CA 0.032 58.371 58.200 0.232 0.000 1.066 1080 S CB 1.001 64.405 63.200 0.340 0.000 0.884 1080 S HN 0.317 nan 8.310 nan 0.000 0.491 1081 D N 0.759 121.331 120.400 0.287 0.000 2.346 1081 D HA 0.115 4.731 4.640 -0.040 0.000 0.206 1081 D C 0.378 176.604 176.300 -0.124 0.000 1.001 1081 D CA 0.428 54.527 54.000 0.165 0.000 0.871 1081 D CB 0.421 41.319 40.800 0.165 0.000 0.943 1081 D HN 0.432 nan 8.370 nan 0.000 0.518 1082 C N 0.244 119.539 119.300 -0.009 0.000 3.082 1082 C HA 0.527 4.963 4.460 -0.040 0.000 0.324 1082 C C -1.302 173.611 174.990 -0.129 0.000 1.210 1082 C CA -0.976 57.885 59.018 -0.263 0.000 1.366 1082 C CB 0.981 28.605 27.740 -0.193 0.000 1.756 1082 C HN 0.331 nan 8.230 nan 0.000 0.485 1083 C N 7.166 126.275 119.300 -0.317 0.000 2.319 1083 C HA 0.622 5.058 4.460 -0.040 0.000 0.323 1083 C C -0.521 174.335 174.990 -0.223 0.000 1.277 1083 C CA -0.626 58.105 59.018 -0.479 0.000 1.517 1083 C CB -0.314 26.723 27.740 -1.172 0.000 2.206 1083 C HN 0.833 nan 8.230 nan 0.000 0.486 1084 L N 7.687 128.816 121.223 -0.157 0.000 2.315 1084 L HA 0.327 4.643 4.340 -0.040 0.000 0.278 1084 L C -0.094 176.741 176.870 -0.058 0.000 1.088 1084 L CA -0.054 54.718 54.840 -0.113 0.000 0.899 1084 L CB 0.298 42.231 42.059 -0.211 0.000 1.277 1084 L HN 0.640 nan 8.230 nan 0.000 0.431 1085 L N 3.736 124.991 121.223 0.053 0.000 2.433 1085 L HA 0.192 4.508 4.340 -0.040 0.000 0.275 1085 L C 0.352 177.279 176.870 0.095 0.000 1.128 1085 L CA 0.300 55.191 54.840 0.087 0.000 0.875 1085 L CB 0.479 42.659 42.059 0.201 0.000 1.171 1085 L HN 0.534 nan 8.230 nan 0.000 0.463 1086 T N 4.020 118.581 114.554 0.011 0.000 2.807 1086 T HA 0.643 4.969 4.350 -0.040 0.000 0.279 1086 T C -0.457 174.318 174.700 0.125 0.000 0.993 1086 T CA -0.418 61.693 62.100 0.018 0.000 0.970 1086 T CB 1.226 70.046 68.868 -0.080 0.000 0.950 1086 T HN 0.380 nan 8.240 nan 0.000 0.441 1087 F N -0.119 119.862 119.950 0.051 0.000 2.691 1087 F HA 0.891 5.392 4.527 -0.042 0.000 0.334 1087 F C -0.301 175.548 175.800 0.083 0.000 1.107 1087 F CA -1.297 56.752 58.000 0.083 0.000 0.991 1087 F CB 1.228 40.317 39.000 0.149 0.000 1.400 1087 F HN 0.507 nan 8.300 nan 0.000 0.503 1088 S N 0.102 115.868 115.700 0.109 0.000 2.513 1088 S HA 0.465 4.911 4.470 -0.040 0.000 0.299 1088 S C 0.272 174.953 174.600 0.135 0.000 1.087 1088 S CA -0.123 58.044 58.200 -0.055 0.000 1.012 1088 S CB 1.371 64.583 63.200 0.020 0.000 1.044 1088 S HN 1.500 nan 8.310 nan 0.000 0.485 1089 V N -1.004 118.921 119.914 0.018 0.000 3.141 1089 V HA 0.001 4.097 4.120 -0.040 0.000 0.265 1089 V C 1.366 177.535 176.094 0.126 0.000 1.126 1089 V CA 1.504 63.898 62.300 0.157 0.000 1.141 1089 V CB -1.049 30.818 31.823 0.073 0.000 0.743 1089 V HN 0.960 nan 8.190 nan 0.000 0.492 1090 D N -0.089 120.368 120.400 0.095 0.000 2.328 1090 D HA 0.015 4.631 4.640 -0.040 0.000 0.226 1090 D C 0.168 176.527 176.300 0.099 0.000 1.066 1090 D CA 0.354 54.400 54.000 0.077 0.000 0.861 1090 D CB 0.110 40.943 40.800 0.055 0.000 0.912 1090 D HN 0.609 nan 8.370 nan 0.000 0.521 1091 D N 0.323 120.812 120.400 0.148 0.000 2.323 1091 D HA 0.044 4.660 4.640 -0.040 0.000 0.242 1091 D C 0.905 177.317 176.300 0.186 0.000 1.347 1091 D CA -0.393 53.698 54.000 0.152 0.000 0.988 1091 D CB 1.508 42.400 40.800 0.154 0.000 1.314 1091 D HN -0.113 nan 8.370 nan 0.000 0.564 1092 S N 2.693 118.475 115.700 0.136 0.000 2.423 1092 S HA -0.222 4.224 4.470 -0.040 0.000 0.231 1092 S C 1.705 176.388 174.600 0.140 0.000 1.014 1092 S CA 0.776 59.065 58.200 0.147 0.000 0.965 1092 S CB -0.002 63.260 63.200 0.104 0.000 0.785 1092 S HN 0.389 nan 8.310 nan 0.000 0.495 1093 Q N 2.669 122.533 119.800 0.108 0.000 2.096 1093 Q HA -0.118 4.198 4.340 -0.040 0.000 0.204 1093 Q C 2.331 178.388 176.000 0.095 0.000 0.982 1093 Q CA 2.244 58.093 55.803 0.078 0.000 0.850 1093 Q CB -0.821 27.963 28.738 0.076 0.000 0.901 1093 Q HN 0.776 nan 8.270 nan 0.000 0.422 1094 S N -0.874 114.925 115.700 0.165 0.000 2.382 1094 S HA -0.155 4.291 4.470 -0.040 0.000 0.228 1094 S C 1.876 176.589 174.600 0.187 0.000 1.027 1094 S CA 1.074 59.412 58.200 0.231 0.000 0.991 1094 S CB -0.782 62.591 63.200 0.289 0.000 0.823 1094 S HN 0.474 nan 8.310 nan 0.000 0.469 1095 F N 2.530 122.417 119.950 -0.104 0.000 2.146 1095 F HA 0.094 4.598 4.527 -0.038 0.000 0.298 1095 F C 2.522 178.047 175.800 -0.457 0.000 1.096 1095 F CA 1.512 59.164 58.000 -0.580 0.000 1.275 1095 F CB -0.723 37.801 39.000 -0.793 0.000 1.008 1095 F HN 0.220 nan 8.300 nan 0.000 0.480 1096 Q N -0.179 119.406 119.800 -0.359 0.000 2.226 1096 Q HA -0.178 4.138 4.340 -0.040 0.000 0.204 1096 Q C 1.257 177.072 176.000 -0.308 0.000 0.975 1096 Q CA 1.252 56.817 55.803 -0.396 0.000 0.866 1096 Q CB -0.339 28.310 28.738 -0.150 0.000 0.915 1096 Q HN 0.348 nan 8.270 nan 0.000 0.440 1097 N N 0.309 118.916 118.700 -0.155 0.000 2.449 1097 N HA 0.034 4.750 4.740 -0.040 0.000 0.191 1097 N C 1.278 176.803 175.510 0.026 0.000 1.161 1097 N CA 0.288 53.311 53.050 -0.046 0.000 0.863 1097 N CB 0.160 38.706 38.487 0.099 0.000 0.980 1097 N HN 0.274 nan 8.380 nan 0.000 0.458 1098 L N 0.345 121.456 121.223 -0.185 0.000 2.046 1098 L HA -0.200 4.116 4.340 -0.040 0.000 0.208 1098 L C 2.348 179.249 176.870 0.053 0.000 1.077 1098 L CA 1.308 56.056 54.840 -0.155 0.000 0.747 1098 L CB -0.598 40.954 42.059 -0.845 0.000 0.896 1098 L HN 0.228 nan 8.230 nan 0.000 0.432 1099 S N -0.417 115.314 115.700 0.051 0.000 2.382 1099 S HA -0.169 4.277 4.470 -0.040 0.000 0.228 1099 S C 1.750 176.426 174.600 0.126 0.000 1.027 1099 S CA 1.252 59.580 58.200 0.213 0.000 0.991 1099 S CB -0.545 62.773 63.200 0.196 0.000 0.823 1099 S HN 0.404 nan 8.310 nan 0.000 0.469 1100 N N 1.283 119.999 118.700 0.027 0.000 2.069 1100 N HA -0.078 4.638 4.740 -0.040 0.000 0.191 1100 N C 1.300 176.795 175.510 -0.026 0.000 1.031 1100 N CA 1.656 54.661 53.050 -0.074 0.000 0.852 1100 N CB -0.715 37.627 38.487 -0.243 0.000 1.018 1100 N HN 0.663 nan 8.380 nan 0.000 0.423 1101 W N 1.746 123.117 121.300 0.119 0.000 2.381 1101 W HA -0.011 4.629 4.660 -0.032 0.000 0.301 1101 W C 2.527 179.194 176.519 0.247 0.000 1.205 1101 W CA 0.509 57.963 57.345 0.181 0.000 1.285 1101 W CB -0.123 29.421 29.460 0.141 0.000 1.133 1101 W HN 0.086 nan 8.180 nan 0.000 0.521 1102 K N 1.656 122.304 120.400 0.415 0.000 2.057 1102 K HA -0.269 4.027 4.320 -0.040 0.000 0.207 1102 K C 2.049 178.869 176.600 0.367 0.000 1.049 1102 K CA 2.109 58.600 56.287 0.340 0.000 0.931 1102 K CB -0.242 32.336 32.500 0.130 0.000 0.714 1102 K HN 0.160 nan 8.250 nan 0.000 0.440 1103 K N 0.484 121.043 120.400 0.264 0.000 2.057 1103 K HA -0.194 4.102 4.320 -0.040 0.000 0.206 1103 K C 2.002 178.777 176.600 0.292 0.000 1.050 1103 K CA 1.787 58.208 56.287 0.222 0.000 0.935 1103 K CB -0.188 32.388 32.500 0.126 0.000 0.715 1103 K HN 0.207 nan 8.250 nan 0.000 0.439 1104 E N 0.073 120.475 120.200 0.336 0.000 2.051 1104 E HA -0.212 4.114 4.350 -0.040 0.000 0.192 1104 E C 1.848 178.867 176.600 0.698 0.000 0.991 1104 E CA 1.131 57.818 56.400 0.478 0.000 0.799 1104 E CB -0.211 29.742 29.700 0.421 0.000 0.748 1104 E HN 0.430 nan 8.360 nan 0.000 0.449 1105 F N 1.343 121.613 119.950 0.534 0.000 2.065 1105 F HA -0.222 4.279 4.527 -0.044 0.000 0.298 1105 F C 1.997 177.993 175.800 0.326 0.000 1.112 1105 F CA 1.733 59.983 58.000 0.418 0.000 1.212 1105 F CB -0.266 38.882 39.000 0.245 0.000 0.975 1105 F HN 0.021 nan 8.300 nan 0.000 0.476 1106 I N -1.165 119.576 120.570 0.285 0.000 2.226 1106 I HA -0.324 3.822 4.170 -0.040 0.000 0.245 1106 I C 2.239 178.341 176.117 -0.025 0.000 1.100 1106 I CA 1.559 62.902 61.300 0.071 0.000 1.374 1106 I CB -0.655 37.473 38.000 0.213 0.000 1.057 1106 I HN 0.227 nan 8.210 nan 0.000 0.413 1107 Y N 0.517 120.789 120.300 -0.046 0.000 2.128 1107 Y HA -0.336 4.197 4.550 -0.029 0.000 0.284 1107 Y C 2.136 177.839 175.900 -0.328 0.000 1.154 1107 Y CA 1.953 59.913 58.100 -0.233 0.000 1.149 1107 Y CB -0.296 37.946 38.460 -0.364 0.000 0.976 1107 Y HN 0.096 nan 8.280 nan 0.000 0.505 1108 Y N -1.604 118.756 120.300 0.100 0.000 2.503 1108 Y HA 0.190 4.717 4.550 -0.037 0.000 0.278 1108 Y C 2.288 178.099 175.900 -0.149 0.000 1.111 1108 Y CA 0.340 58.428 58.100 -0.021 0.000 1.270 1108 Y CB -0.209 38.233 38.460 -0.031 0.000 1.063 1108 Y HN 0.173 nan 8.280 nan 0.000 0.548 1109 A N -0.350 122.362 122.820 -0.179 0.000 1.970 1109 A HA -0.071 4.225 4.320 -0.040 0.000 0.216 1109 A C 0.292 177.685 177.584 -0.317 0.000 1.170 1109 A CA 0.984 52.773 52.037 -0.413 0.000 0.645 1109 A CB -0.530 17.658 19.000 -1.353 0.000 0.816 1109 A HN 0.427 nan 8.150 nan 0.000 0.447 1110 D N -1.774 118.438 120.400 -0.314 0.000 3.038 1110 D HA -0.058 4.558 4.640 -0.040 0.000 0.229 1110 D C -0.041 176.157 176.300 -0.169 0.000 1.182 1110 D CA 0.889 54.755 54.000 -0.223 0.000 0.852 1110 D CB -1.362 39.328 40.800 -0.183 0.000 0.932 1110 D HN 0.740 nan 8.370 nan 0.000 0.406 1115 E N 0.177 120.495 120.200 0.197 0.000 2.444 1115 E HA 0.055 4.381 4.350 -0.040 0.000 0.191 1115 E C 0.460 177.227 176.600 0.279 0.000 1.041 1115 E CA 0.256 56.799 56.400 0.238 0.000 0.883 1115 E CB 0.307 30.093 29.700 0.144 0.000 1.024 1115 E HN 0.452 nan 8.360 nan 0.000 0.470 1116 S N -0.269 115.589 115.700 0.263 0.000 2.568 1116 S HA 0.154 4.600 4.470 -0.040 0.000 0.232 1116 S C 0.271 175.022 174.600 0.251 0.000 0.975 1116 S CA -0.735 57.601 58.200 0.227 0.000 0.949 1116 S CB -0.547 62.737 63.200 0.140 0.000 0.829 1116 S HN 0.162 nan 8.310 nan 0.000 0.479 1117 F N 4.088 124.169 119.950 0.218 0.000 2.471 1117 F HA 0.438 4.943 4.527 -0.037 0.000 0.353 1117 F C -2.659 173.170 175.800 0.049 0.000 1.113 1117 F CA -2.145 55.921 58.000 0.110 0.000 1.262 1117 F CB 0.435 39.496 39.000 0.102 0.000 1.146 1117 F HN -0.007 nan 8.300 nan 0.000 0.578 1118 P HA 0.149 nan 4.420 nan 0.000 0.276 1118 P C -1.342 175.615 177.300 -0.573 0.000 1.264 1118 P CA 0.438 63.219 63.100 -0.532 0.000 0.769 1118 P CB 0.055 31.401 31.700 -0.590 0.000 0.840 1119 F N 2.096 121.905 119.950 -0.236 0.000 2.532 1119 F HA 0.527 5.028 4.527 -0.043 0.000 0.321 1119 F C 0.042 175.712 175.800 -0.216 0.000 1.089 1119 F CA -0.806 56.980 58.000 -0.356 0.000 0.926 1119 F CB 1.880 40.332 39.000 -0.914 0.000 1.168 1119 F HN -0.020 nan 8.300 nan 0.000 0.459 1120 V N 4.533 124.494 119.914 0.078 0.000 2.709 1120 V HA 0.493 4.589 4.120 -0.040 0.000 0.308 1120 V C -0.724 175.490 176.094 0.200 0.000 1.062 1120 V CA -0.766 61.623 62.300 0.150 0.000 0.901 1120 V CB 2.232 34.072 31.823 0.030 0.000 1.003 1120 V HN 0.405 nan 8.190 nan 0.000 0.425 1121 I N 5.176 125.959 120.570 0.355 0.000 2.378 1121 I HA 0.508 4.654 4.170 -0.040 0.000 0.291 1121 I C -0.461 175.881 176.117 0.374 0.000 0.992 1121 I CA -0.536 61.023 61.300 0.431 0.000 1.154 1121 I CB 1.548 39.942 38.000 0.656 0.000 1.315 1121 I HN 0.402 nan 8.210 nan 0.000 0.448 1122 L N 5.322 126.663 121.223 0.196 0.000 2.319 1122 L HA 0.587 4.903 4.340 -0.040 0.000 0.281 1122 L C 0.601 177.325 176.870 -0.243 0.000 1.005 1122 L CA -0.635 54.187 54.840 -0.031 0.000 0.828 1122 L CB 1.874 43.843 42.059 -0.150 0.000 1.227 1122 L HN 0.707 nan 8.230 nan 0.000 0.415 1123 G N 1.651 110.215 108.800 -0.393 0.000 2.404 1123 G HA2 0.252 4.188 3.960 -0.040 0.000 0.316 1123 G HA3 0.252 4.188 3.960 -0.040 0.000 0.316 1123 G C -0.455 174.124 174.900 -0.535 0.000 1.074 1123 G CA -0.248 44.272 45.100 -0.967 0.000 0.989 1123 G HN 0.568 nan 8.290 nan 0.000 0.430 1124 N N 1.216 119.631 118.700 -0.475 0.000 2.458 1124 N HA 0.305 5.021 4.740 -0.040 0.000 0.271 1124 N C 0.649 176.064 175.510 -0.159 0.000 1.210 1124 N CA -0.537 52.373 53.050 -0.235 0.000 0.978 1124 N CB 0.529 38.923 38.487 -0.154 0.000 1.206 1124 N HN 0.495 nan 8.380 nan 0.000 0.536 1125 K N 0.103 120.442 120.400 -0.101 0.000 3.192 1125 K HA -0.176 4.120 4.320 -0.040 0.000 0.278 1125 K C 0.534 177.095 176.600 -0.064 0.000 1.164 1125 K CA 0.200 56.445 56.287 -0.069 0.000 0.816 1125 K CB -1.728 30.755 32.500 -0.029 0.000 1.256 1125 K HN 0.559 nan 8.250 nan 0.000 0.497 1126 I N 1.912 122.435 120.570 -0.078 0.000 2.700 1126 I HA -0.203 3.943 4.170 -0.040 0.000 0.261 1126 I C 2.014 178.102 176.117 -0.049 0.000 1.219 1126 I CA 1.965 63.231 61.300 -0.057 0.000 1.463 1126 I CB -0.219 37.744 38.000 -0.062 0.000 1.092 1126 I HN 0.365 nan 8.210 nan 0.000 0.452 1127 D N 0.971 121.332 120.400 -0.066 0.000 2.309 1127 D HA -0.173 4.443 4.640 -0.040 0.000 0.212 1127 D C 0.970 177.244 176.300 -0.043 0.000 0.968 1127 D CA 0.538 54.499 54.000 -0.065 0.000 0.882 1127 D CB -0.216 40.522 40.800 -0.103 0.000 0.918 1127 D HN 0.326 nan 8.370 nan 0.000 0.503 1128 I N 2.707 123.258 120.570 -0.033 0.000 2.329 1128 I HA -0.062 4.084 4.170 -0.040 0.000 0.295 1128 I C 1.637 177.751 176.117 -0.005 0.000 1.109 1128 I CA -0.290 61.002 61.300 -0.013 0.000 1.297 1128 I CB 1.222 39.220 38.000 -0.002 0.000 1.433 1128 I HN -0.023 nan 8.210 nan 0.000 0.509 1129 S N 3.788 119.486 115.700 -0.004 0.000 2.419 1129 S HA -0.183 4.263 4.470 -0.040 0.000 0.233 1129 S C 0.960 175.564 174.600 0.006 0.000 1.016 1129 S CA 0.492 58.692 58.200 -0.000 0.000 0.974 1129 S CB -0.214 62.986 63.200 -0.001 0.000 0.786 1129 S HN 0.750 nan 8.310 nan 0.000 0.492 1130 E N 2.205 122.412 120.200 0.010 0.000 1.893 1130 E HA 0.175 4.501 4.350 -0.040 0.000 0.269 1130 E C -0.585 176.028 176.600 0.021 0.000 1.129 1130 E CA -0.489 55.920 56.400 0.015 0.000 0.904 1130 E CB 0.290 30.000 29.700 0.017 0.000 1.077 1130 E HN 0.425 nan 8.360 nan 0.000 0.407 1131 R N 2.382 122.895 120.500 0.021 0.000 2.532 1131 R HA 0.217 4.533 4.340 -0.040 0.000 0.272 1131 R C 0.853 177.171 176.300 0.029 0.000 1.032 1131 R CA -0.308 55.809 56.100 0.029 0.000 1.089 1131 R CB 0.940 31.256 30.300 0.026 0.000 1.098 1131 R HN 0.530 nan 8.270 nan 0.000 0.526 1132 Q N 0.083 119.907 119.800 0.040 0.000 2.317 1132 Q HA 0.177 4.493 4.340 -0.040 0.000 0.220 1132 Q C -0.426 175.579 176.000 0.009 0.000 0.873 1132 Q CA 0.236 56.060 55.803 0.035 0.000 0.936 1132 Q CB 1.363 30.136 28.738 0.058 0.000 1.105 1132 Q HN 0.271 nan 8.270 nan 0.000 0.520 1133 V N 1.566 121.472 119.914 -0.014 0.000 2.577 1133 V HA 0.276 4.372 4.120 -0.040 0.000 0.303 1133 V C -0.097 175.935 176.094 -0.104 0.000 1.042 1133 V CA -0.928 61.291 62.300 -0.134 0.000 0.872 1133 V CB 1.712 33.385 31.823 -0.249 0.000 0.998 1133 V HN 0.174 nan 8.190 nan 0.000 0.423 1134 S N 2.437 118.054 115.700 -0.138 0.000 2.610 1134 S HA 0.229 4.675 4.470 -0.040 0.000 0.273 1134 S C 1.107 175.660 174.600 -0.079 0.000 1.274 1134 S CA 0.161 58.317 58.200 -0.073 0.000 1.023 1134 S CB 1.461 64.630 63.200 -0.052 0.000 0.962 1134 S HN 0.709 nan 8.310 nan 0.000 0.523 1135 T N 2.270 116.826 114.554 0.003 0.000 2.759 1135 T HA -0.087 4.239 4.350 -0.040 0.000 0.269 1135 T C 1.434 176.125 174.700 -0.014 0.000 1.042 1135 T CA 1.982 64.121 62.100 0.064 0.000 1.140 1135 T CB -0.449 68.487 68.868 0.114 0.000 0.864 1135 T HN 0.743 nan 8.240 nan 0.000 0.455 1136 E N 1.239 121.425 120.200 -0.023 0.000 2.072 1136 E HA -0.122 4.204 4.350 -0.040 0.000 0.191 1136 E C 2.323 178.894 176.600 -0.048 0.000 0.985 1136 E CA 1.203 57.587 56.400 -0.025 0.000 0.801 1136 E CB -0.169 29.525 29.700 -0.010 0.000 0.750 1136 E HN 0.772 nan 8.360 nan 0.000 0.452 1137 E N 0.183 120.336 120.200 -0.078 0.000 2.150 1137 E HA -0.090 4.236 4.350 -0.040 0.000 0.193 1137 E C 2.005 178.571 176.600 -0.057 0.000 0.985 1137 E CA 1.019 57.395 56.400 -0.040 0.000 0.814 1137 E CB -0.173 29.502 29.700 -0.041 0.000 0.752 1137 E HN 0.194 nan 8.360 nan 0.000 0.466 1138 A N 1.541 124.159 122.820 -0.337 0.000 1.897 1138 A HA -0.184 4.112 4.320 -0.040 0.000 0.215 1138 A C 2.207 179.625 177.584 -0.276 0.000 1.181 1138 A CA 1.357 53.145 52.037 -0.414 0.000 0.620 1138 A CB -0.434 18.175 19.000 -0.652 0.000 0.821 1138 A HN 0.231 nan 8.150 nan 0.000 0.443 1139 Q N -0.537 119.072 119.800 -0.319 0.000 2.124 1139 Q HA -0.147 4.169 4.340 -0.040 0.000 0.202 1139 Q C 2.442 178.427 176.000 -0.024 0.000 0.977 1139 Q CA 1.296 56.998 55.803 -0.168 0.000 0.850 1139 Q CB -0.404 28.305 28.738 -0.048 0.000 0.901 1139 Q HN 0.694 nan 8.270 nan 0.000 0.429 1140 A N 0.569 123.397 122.820 0.013 0.000 1.851 1140 A HA -0.243 4.053 4.320 -0.040 0.000 0.216 1140 A C 1.718 179.345 177.584 0.071 0.000 1.195 1140 A CA 1.548 53.610 52.037 0.042 0.000 0.622 1140 A CB -1.377 17.662 19.000 0.065 0.000 0.831 1140 A HN 0.655 nan 8.150 nan 0.000 0.444 1141 W N 0.293 121.600 121.300 0.011 0.000 2.304 1141 W HA -0.307 4.329 4.660 -0.040 0.000 0.315 1141 W C 2.406 178.914 176.519 -0.018 0.000 1.233 1141 W CA 2.287 59.641 57.345 0.015 0.000 1.261 1141 W CB -0.656 28.865 29.460 0.103 0.000 1.150 1141 W HN 0.416 nan 8.180 nan 0.000 0.494 1142 C N 0.143 119.578 119.300 0.225 0.000 2.425 1142 C HA -0.132 4.304 4.460 -0.040 0.000 0.277 1142 C C 2.683 177.566 174.990 -0.179 0.000 1.280 1142 C CA 1.093 60.169 59.018 0.096 0.000 1.744 1142 C CB -1.413 26.479 27.740 0.253 0.000 1.989 1142 C HN 0.333 nan 8.230 nan 0.000 0.491 1143 R N 1.206 121.629 120.500 -0.129 0.000 2.080 1143 R HA -0.119 4.197 4.340 -0.040 0.000 0.236 1143 R C 1.455 177.600 176.300 -0.258 0.000 1.137 1143 R CA 1.676 57.680 56.100 -0.159 0.000 0.943 1143 R CB -0.586 29.657 30.300 -0.094 0.000 0.846 1143 R HN 0.589 nan 8.270 nan 0.000 0.431 1144 D N 0.002 120.227 120.400 -0.293 0.000 2.363 1144 D HA -0.037 4.579 4.640 -0.040 0.000 0.220 1144 D C 0.524 176.540 176.300 -0.474 0.000 0.994 1144 D CA 0.646 54.454 54.000 -0.321 0.000 0.890 1144 D CB -0.098 40.546 40.800 -0.259 0.000 0.906 1144 D HN 0.206 nan 8.370 nan 0.000 0.530 1145 N N -0.231 118.049 118.700 -0.701 0.000 2.338 1145 N HA 0.236 4.952 4.740 -0.040 0.000 0.251 1145 N C 0.799 175.827 175.510 -0.803 0.000 1.199 1145 N CA 0.113 52.672 53.050 -0.819 0.000 0.879 1145 N CB 1.862 39.416 38.487 -1.555 0.000 1.159 1145 N HN 0.195 nan 8.380 nan 0.000 0.514 1146 G N 0.816 109.148 108.800 -0.779 0.000 2.227 1146 G HA2 -0.177 3.759 3.960 -0.040 0.000 0.168 1146 G HA3 -0.177 3.759 3.960 -0.040 0.000 0.168 1146 G C -0.009 174.324 174.900 -0.945 0.000 1.006 1146 G CA -0.200 44.300 45.100 -1.000 0.000 0.684 1146 G HN 0.254 nan 8.290 nan 0.000 0.489 1147 D N -0.841 119.161 120.400 -0.663 0.000 2.800 1147 D HA -0.157 4.459 4.640 -0.040 0.000 0.232 1147 D C 0.131 176.337 176.300 -0.157 0.000 1.137 1147 D CA 0.992 54.806 54.000 -0.310 0.000 0.718 1147 D CB -1.135 39.554 40.800 -0.185 0.000 1.084 1147 D HN 0.507 nan 8.370 nan 0.000 0.432 1148 Y N -0.066 120.276 120.300 0.069 0.000 2.357 1148 Y HA 0.308 4.834 4.550 -0.040 0.000 0.340 1148 Y C -1.217 174.787 175.900 0.174 0.000 1.260 1148 Y CA -1.803 56.390 58.100 0.155 0.000 1.425 1148 Y CB -0.412 38.185 38.460 0.229 0.000 1.326 1148 Y HN -0.012 nan 8.280 nan 0.000 0.580 1149 P HA 0.038 nan 4.420 nan 0.000 0.275 1149 P C -1.376 176.127 177.300 0.339 0.000 1.227 1149 P CA 0.039 63.295 63.100 0.260 0.000 0.781 1149 P CB 0.566 32.448 31.700 0.304 0.000 0.906 1150 Y N 3.268 123.559 120.300 -0.015 0.000 2.376 1150 Y HA 0.572 5.097 4.550 -0.041 0.000 0.340 1150 Y C -1.569 174.163 175.900 -0.280 0.000 0.965 1150 Y CA -1.324 56.800 58.100 0.039 0.000 1.078 1150 Y CB 1.039 39.560 38.460 0.101 0.000 1.193 1150 Y HN 0.148 nan 8.280 nan 0.000 0.452 1151 F N 3.975 123.614 119.950 -0.518 0.000 2.493 1151 F HA 0.407 4.910 4.527 -0.041 0.000 0.329 1151 F C -0.195 175.125 175.800 -0.800 0.000 1.126 1151 F CA -1.042 56.626 58.000 -0.553 0.000 0.937 1151 F CB 1.690 40.513 39.000 -0.295 0.000 1.146 1151 F HN 0.398 nan 8.300 nan 0.000 0.442 1152 E N 2.450 122.333 120.200 -0.529 0.000 2.194 1152 E HA 0.357 4.683 4.350 -0.040 0.000 0.284 1152 E C -0.266 176.240 176.600 -0.157 0.000 1.035 1152 E CA -0.271 55.929 56.400 -0.333 0.000 0.836 1152 E CB 1.177 30.755 29.700 -0.203 0.000 1.070 1152 E HN 0.664 nan 8.360 nan 0.000 0.401 1153 T N -0.560 113.900 114.554 -0.156 0.000 2.916 1153 T HA 0.527 4.853 4.350 -0.040 0.000 0.292 1153 T C -0.266 174.373 174.700 -0.102 0.000 1.064 1153 T CA -0.980 61.057 62.100 -0.104 0.000 1.011 1153 T CB 1.923 70.726 68.868 -0.109 0.000 1.152 1153 T HN 0.200 nan 8.240 nan 0.000 0.510 1154 S N -0.375 115.276 115.700 -0.083 0.000 2.776 1154 S HA 0.583 5.029 4.470 -0.040 0.000 0.284 1154 S C 1.095 175.635 174.600 -0.100 0.000 1.160 1154 S CA -0.182 57.954 58.200 -0.107 0.000 1.051 1154 S CB 0.635 63.758 63.200 -0.129 0.000 1.037 1154 S HN 1.115 nan 8.310 nan 0.000 0.485 1155 A N 5.069 127.847 122.820 -0.071 0.000 1.933 1155 A HA -0.053 4.243 4.320 -0.040 0.000 0.218 1155 A C 2.003 179.468 177.584 -0.199 0.000 1.175 1155 A CA 1.776 53.819 52.037 0.010 0.000 0.628 1155 A CB -0.506 18.594 19.000 0.168 0.000 0.814 1155 A HN 0.831 nan 8.150 nan 0.000 0.444 1156 K N -0.657 119.329 120.400 -0.690 0.000 2.026 1156 K HA -0.174 4.122 4.320 -0.040 0.000 0.208 1156 K C 0.442 176.677 176.600 -0.610 0.000 1.048 1156 K CA 1.785 57.175 56.287 -1.494 0.000 0.929 1156 K CB -0.089 31.649 32.500 -1.269 0.000 0.713 1156 K HN 0.380 nan 8.250 nan 0.000 0.439 1157 D N -1.347 118.857 120.400 -0.326 0.000 2.398 1157 D HA 0.172 4.788 4.640 -0.040 0.000 0.210 1157 D C 0.468 176.715 176.300 -0.088 0.000 1.094 1157 D CA 0.749 54.648 54.000 -0.170 0.000 0.839 1157 D CB 1.182 41.904 40.800 -0.129 0.000 0.963 1157 D HN 0.332 nan 8.370 nan 0.000 0.506 1158 A N 0.054 122.831 122.820 -0.073 0.000 3.384 1158 A HA -0.203 4.093 4.320 -0.040 0.000 0.260 1158 A C 1.015 178.597 177.584 -0.002 0.000 1.168 1158 A CA 1.011 53.042 52.037 -0.009 0.000 1.253 1158 A CB -2.456 16.551 19.000 0.012 0.000 1.122 1158 A HN 0.215 nan 8.150 nan 0.000 0.934 1159 T N 1.817 116.356 114.554 -0.027 0.000 2.750 1159 T HA 0.280 4.606 4.350 -0.040 0.000 0.277 1159 T C 1.077 175.772 174.700 -0.008 0.000 0.996 1159 T CA 0.899 62.988 62.100 -0.018 0.000 1.195 1159 T CB -0.125 68.721 68.868 -0.037 0.000 0.963 1159 T HN 0.793 nan 8.240 nan 0.000 0.516 1160 N N 1.311 120.021 118.700 0.016 0.000 2.732 1160 N HA -0.185 4.531 4.740 -0.040 0.000 0.250 1160 N C 1.111 176.603 175.510 -0.029 0.000 1.097 1160 N CA 0.817 53.888 53.050 0.035 0.000 0.812 1160 N CB -1.435 37.103 38.487 0.084 0.000 1.148 1160 N HN 0.464 nan 8.380 nan 0.000 0.572 1161 V N 0.210 120.121 119.914 -0.005 0.000 2.283 1161 V HA -0.117 3.979 4.120 -0.040 0.000 0.243 1161 V C 2.494 178.598 176.094 0.017 0.000 1.039 1161 V CA 2.231 64.540 62.300 0.014 0.000 1.016 1161 V CB -0.706 31.185 31.823 0.113 0.000 0.650 1161 V HN 0.499 nan 8.190 nan 0.000 0.449 1162 A N 0.209 123.081 122.820 0.087 0.000 1.908 1162 A HA -0.166 4.130 4.320 -0.040 0.000 0.218 1162 A C 2.436 179.983 177.584 -0.063 0.000 1.181 1162 A CA 2.229 54.319 52.037 0.089 0.000 0.627 1162 A CB -0.893 18.246 19.000 0.232 0.000 0.818 1162 A HN 0.590 nan 8.150 nan 0.000 0.445 1163 A N -0.129 122.645 122.820 -0.076 0.000 1.892 1163 A HA 0.035 4.331 4.320 -0.040 0.000 0.218 1163 A C 2.511 179.763 177.584 -0.553 0.000 1.188 1163 A CA 2.525 54.485 52.037 -0.129 0.000 0.631 1163 A CB -1.042 17.988 19.000 0.049 0.000 0.822 1163 A HN 1.135 nan 8.150 nan 0.000 0.447 1164 A N -1.677 120.609 122.820 -0.890 0.000 1.897 1164 A HA 0.114 4.410 4.320 -0.040 0.000 0.215 1164 A C 1.936 178.973 177.584 -0.911 0.000 1.181 1164 A CA 1.335 52.457 52.037 -1.525 0.000 0.620 1164 A CB -0.653 17.618 19.000 -1.216 0.000 0.821 1164 A HN 0.445 nan 8.150 nan 0.000 0.443 1165 F N 0.345 119.906 119.950 -0.649 0.000 2.234 1165 F HA -0.074 4.428 4.527 -0.042 0.000 0.299 1165 F C 2.361 177.957 175.800 -0.340 0.000 1.087 1165 F CA 1.637 59.277 58.000 -0.600 0.000 1.340 1165 F CB -0.258 37.953 39.000 -1.314 0.000 1.031 1165 F HN 0.300 nan 8.300 nan 0.000 0.500 1166 E N -0.276 119.857 120.200 -0.111 0.000 2.150 1166 E HA -0.245 4.081 4.350 -0.040 0.000 0.193 1166 E C 1.983 178.575 176.600 -0.013 0.000 0.985 1166 E CA 1.180 57.586 56.400 0.010 0.000 0.814 1166 E CB -0.108 29.612 29.700 0.033 0.000 0.752 1166 E HN 0.302 nan 8.360 nan 0.000 0.466 1167 E N 0.937 121.076 120.200 -0.103 0.000 2.106 1167 E HA -0.148 4.178 4.350 -0.040 0.000 0.192 1167 E C 1.784 178.368 176.600 -0.026 0.000 0.984 1167 E CA 1.248 57.635 56.400 -0.021 0.000 0.806 1167 E CB -0.128 29.602 29.700 0.051 0.000 0.750 1167 E HN 0.230 nan 8.360 nan 0.000 0.458 1168 A N 0.193 122.967 122.820 -0.078 0.000 1.858 1168 A HA -0.148 4.148 4.320 -0.040 0.000 0.216 1168 A C 2.499 180.100 177.584 0.029 0.000 1.190 1168 A CA 1.710 53.725 52.037 -0.036 0.000 0.617 1168 A CB -0.983 17.990 19.000 -0.046 0.000 0.827 1168 A HN 0.192 nan 8.150 nan 0.000 0.443 1169 V N 1.417 121.406 119.914 0.124 0.000 2.324 1169 V HA -0.356 3.740 4.120 -0.040 0.000 0.250 1169 V C 2.745 178.802 176.094 -0.062 0.000 1.060 1169 V CA 2.614 64.997 62.300 0.139 0.000 1.042 1169 V CB -1.070 30.911 31.823 0.264 0.000 0.650 1169 V HN 0.844 nan 8.190 nan 0.000 0.450 1170 R N -0.167 120.322 120.500 -0.019 0.000 2.153 1170 R HA -0.011 4.305 4.340 -0.040 0.000 0.218 1170 R C 2.270 178.526 176.300 -0.074 0.000 1.072 1170 R CA 0.667 56.743 56.100 -0.041 0.000 0.990 1170 R CB -0.396 29.905 30.300 0.002 0.000 0.889 1170 R HN 0.307 nan 8.270 nan 0.000 0.452 1171 R N 1.069 121.525 120.500 -0.074 0.000 2.075 1171 R HA -0.026 4.290 4.340 -0.040 0.000 0.232 1171 R C 2.268 178.465 176.300 -0.172 0.000 1.126 1171 R CA 1.313 57.355 56.100 -0.096 0.000 0.963 1171 R CB -0.558 29.688 30.300 -0.090 0.000 0.858 1171 R HN 0.150 nan 8.270 nan 0.000 0.435 1172 V N 1.893 121.666 119.914 -0.236 0.000 2.270 1172 V HA -0.196 3.900 4.120 -0.040 0.000 0.245 1172 V C 2.534 178.431 176.094 -0.329 0.000 1.043 1172 V CA 1.523 63.619 62.300 -0.339 0.000 1.014 1172 V CB -0.512 30.983 31.823 -0.545 0.000 0.645 1172 V HN 0.226 nan 8.190 nan 0.000 0.447 1173 L N -0.184 120.826 121.223 -0.355 0.000 2.187 1173 L HA -0.059 4.257 4.340 -0.040 0.000 0.213 1173 L C 1.521 178.308 176.870 -0.138 0.000 1.100 1173 L CA 0.935 55.629 54.840 -0.242 0.000 0.765 1173 L CB -0.742 41.206 42.059 -0.185 0.000 0.904 1173 L HN 0.397 nan 8.230 nan 0.000 0.437 1174 A N 0.000 122.748 122.820 -0.120 0.000 2.254 1174 A HA 0.000 4.296 4.320 -0.040 0.000 0.244 1174 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 1174 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 1174 A HN 0.000 nan 8.150 nan 0.000 0.486