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 2ny4_1_B DATA FIRST_RESID 1001 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYIcEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQc RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTcT VLQNQKKVEF KIDIVVLAFQ K 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1001 K C 0.000 176.635 176.600 0.058 0.000 0.988 1001 K CA 0.000 56.316 56.287 0.048 0.000 0.838 1001 K CB 0.000 32.523 32.500 0.038 0.000 1.064 1002 K N 1.417 121.858 120.400 0.069 0.000 2.401 1002 K HA 0.181 4.501 4.320 -0.000 0.000 0.278 1002 K C -0.204 176.450 176.600 0.089 0.000 1.018 1002 K CA 0.015 56.348 56.287 0.077 0.000 0.981 1002 K CB 1.398 33.952 32.500 0.089 0.000 0.933 1002 K HN -0.012 nan 8.250 nan 0.000 0.477 1003 V N 3.621 123.585 119.914 0.083 0.000 2.487 1003 V HA 0.329 4.449 4.120 -0.000 0.000 0.298 1003 V C -0.269 175.880 176.094 0.091 0.000 1.028 1003 V CA -0.952 61.403 62.300 0.091 0.000 0.860 1003 V CB 2.027 33.902 31.823 0.088 0.000 0.991 1003 V HN 0.380 nan 8.190 nan 0.000 0.427 1004 V N 6.033 126.006 119.914 0.099 0.000 2.540 1004 V HA 0.503 4.623 4.120 -0.000 0.000 0.302 1004 V C -0.329 175.825 176.094 0.100 0.000 1.035 1004 V CA -0.554 61.797 62.300 0.085 0.000 0.873 1004 V CB 1.954 33.818 31.823 0.067 0.000 0.992 1004 V HN 0.640 nan 8.190 nan 0.000 0.428 1005 L N 4.268 125.558 121.223 0.112 0.000 2.295 1005 L HA 0.783 5.123 4.340 -0.000 0.000 0.285 1005 L C 0.726 177.666 176.870 0.117 0.000 1.035 1005 L CA -0.203 54.740 54.840 0.171 0.000 0.806 1005 L CB 1.491 43.694 42.059 0.241 0.000 1.214 1005 L HN 0.764 nan 8.230 nan 0.000 0.426 1006 G N 2.345 111.214 108.800 0.115 0.000 2.489 1006 G HA2 0.591 4.550 3.960 -0.000 0.000 0.327 1006 G HA3 0.591 4.550 3.960 -0.000 0.000 0.327 1006 G C -1.061 173.907 174.900 0.114 0.000 1.189 1006 G CA -0.621 44.517 45.100 0.063 0.000 0.962 1006 G HN 0.496 nan 8.290 nan 0.000 0.486 1007 K N 0.643 121.071 120.400 0.047 0.000 2.206 1007 K HA 0.265 4.585 4.320 -0.000 0.000 0.264 1007 K C -0.043 176.631 176.600 0.123 0.000 0.967 1007 K CA -0.730 55.610 56.287 0.090 0.000 0.844 1007 K CB 2.378 34.791 32.500 -0.145 0.000 1.099 1007 K HN 0.493 nan 8.250 nan 0.000 0.441 1008 K N 1.138 121.663 120.400 0.208 0.000 2.491 1008 K HA -0.080 4.240 4.320 -0.000 0.000 0.279 1008 K C 0.694 177.353 176.600 0.098 0.000 1.026 1008 K CA 1.384 57.749 56.287 0.131 0.000 1.070 1008 K CB -0.033 32.549 32.500 0.137 0.000 0.887 1008 K HN 0.833 nan 8.250 nan 0.000 0.481 1009 G N 3.025 111.858 108.800 0.055 0.000 2.217 1009 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.246 1009 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.246 1009 G C -0.072 174.841 174.900 0.021 0.000 0.990 1009 G CA 0.320 45.442 45.100 0.037 0.000 0.627 1009 G HN 0.700 nan 8.290 nan 0.000 0.522 1010 D N 0.212 120.622 120.400 0.017 0.000 2.466 1010 D HA 0.667 5.307 4.640 -0.000 0.000 0.262 1010 D C 0.550 176.838 176.300 -0.019 0.000 1.177 1010 D CA 0.365 54.361 54.000 -0.006 0.000 1.035 1010 D CB 0.752 41.539 40.800 -0.022 0.000 1.105 1010 D HN 0.055 nan 8.370 nan 0.000 0.551 1011 T N -0.054 114.481 114.554 -0.031 0.000 2.859 1011 T HA 0.550 4.900 4.350 -0.000 0.000 0.281 1011 T C -0.790 173.878 174.700 -0.054 0.000 1.005 1011 T CA -0.553 61.520 62.100 -0.044 0.000 1.025 1011 T CB 1.550 70.392 68.868 -0.043 0.000 0.977 1011 T HN 0.060 nan 8.240 nan 0.000 0.458 1012 V N 2.093 121.962 119.914 -0.075 0.000 2.823 1012 V HA 0.639 4.758 4.120 -0.000 0.000 0.312 1012 V C -1.166 174.859 176.094 -0.114 0.000 1.072 1012 V CA -0.858 61.392 62.300 -0.083 0.000 0.937 1012 V CB 2.090 33.865 31.823 -0.081 0.000 1.013 1012 V HN 0.967 nan 8.190 nan 0.000 0.430 1013 E N 5.135 125.276 120.200 -0.099 0.000 2.182 1013 E HA 0.500 4.850 4.350 -0.000 0.000 0.258 1013 E C -1.563 174.972 176.600 -0.108 0.000 0.879 1013 E CA -0.566 55.766 56.400 -0.112 0.000 0.754 1013 E CB 1.290 30.948 29.700 -0.069 0.000 1.162 1013 E HN 0.691 nan 8.360 nan 0.000 0.419 1014 L N 4.258 125.362 121.223 -0.200 0.000 2.276 1014 L HA 0.372 4.711 4.340 -0.000 0.000 0.286 1014 L C 0.589 177.477 176.870 0.029 0.000 1.061 1014 L CA -0.731 54.026 54.840 -0.139 0.000 0.807 1014 L CB 1.231 43.071 42.059 -0.366 0.000 1.177 1014 L HN 0.587 nan 8.230 nan 0.000 0.429 1015 T N -0.569 114.095 114.554 0.183 0.000 2.909 1015 T HA 0.473 4.822 4.350 -0.000 0.000 0.286 1015 T C -0.424 174.499 174.700 0.371 0.000 1.002 1015 T CA -0.697 61.537 62.100 0.223 0.000 1.074 1015 T CB 1.684 70.617 68.868 0.108 0.000 0.984 1015 T HN 0.658 nan 8.240 nan 0.000 0.495 1016 c N 3.126 121.898 118.600 0.286 0.000 2.607 1016 c HA 0.704 5.273 4.570 -0.000 0.000 0.350 1016 c C -0.543 173.590 174.090 0.072 0.000 1.101 1016 c CA -0.210 56.215 56.329 0.162 0.000 1.282 1016 c CB 0.327 42.903 42.510 0.110 0.000 1.825 1016 c HN 1.110 nan 8.230 nan 0.000 0.460 1017 T N 4.811 119.391 114.554 0.043 0.000 2.824 1017 T HA 0.727 5.077 4.350 -0.000 0.000 0.282 1017 T C 0.141 174.877 174.700 0.059 0.000 0.993 1017 T CA -0.147 61.953 62.100 -0.001 0.000 0.967 1017 T CB 1.637 70.494 68.868 -0.018 0.000 0.960 1017 T HN 1.059 nan 8.240 nan 0.000 0.441 1018 A N 1.786 124.668 122.820 0.104 0.000 2.257 1018 A HA 0.642 4.962 4.320 -0.000 0.000 0.289 1018 A C 1.521 179.141 177.584 0.061 0.000 1.095 1018 A CA -0.536 51.584 52.037 0.138 0.000 0.836 1018 A CB 0.277 19.450 19.000 0.287 0.000 1.111 1018 A HN 0.740 nan 8.150 nan 0.000 0.497 1019 S N -0.698 115.033 115.700 0.052 0.000 2.453 1019 S HA -0.032 4.438 4.470 -0.000 0.000 0.231 1019 S C 0.811 175.427 174.600 0.026 0.000 1.005 1019 S CA 1.479 59.697 58.200 0.030 0.000 0.949 1019 S CB -0.288 62.926 63.200 0.023 0.000 0.774 1019 S HN 0.751 nan 8.310 nan 0.000 0.510 1020 Q N -0.034 119.790 119.800 0.040 0.000 2.433 1020 Q HA 0.464 4.803 4.340 -0.000 0.000 0.279 1020 Q C -1.433 174.587 176.000 0.033 0.000 1.105 1020 Q CA -1.058 54.765 55.803 0.033 0.000 0.815 1020 Q CB 1.143 29.903 28.738 0.038 0.000 1.403 1020 Q HN -0.094 nan 8.270 nan 0.000 0.435 1021 K N 1.928 122.339 120.400 0.019 0.000 2.307 1021 K HA 0.203 4.523 4.320 -0.000 0.000 0.240 1021 K C -0.864 175.757 176.600 0.036 0.000 1.214 1021 K CA -0.148 56.144 56.287 0.009 0.000 1.149 1021 K CB -0.322 32.176 32.500 -0.004 0.000 1.668 1021 K HN 0.604 nan 8.250 nan 0.000 0.314 1022 K N -1.744 118.701 120.400 0.075 0.000 2.575 1022 K HA 0.261 4.581 4.320 -0.000 0.000 0.279 1022 K C -1.069 175.663 176.600 0.221 0.000 0.969 1022 K CA -0.810 55.545 56.287 0.114 0.000 0.868 1022 K CB 1.591 34.145 32.500 0.091 0.000 1.457 1022 K HN -0.035 nan 8.250 nan 0.000 0.426 1023 S N 1.881 117.729 115.700 0.246 0.000 2.474 1023 S HA 0.503 4.973 4.470 -0.000 0.000 0.276 1023 S C 0.105 174.828 174.600 0.205 0.000 1.227 1023 S CA -0.719 57.702 58.200 0.369 0.000 1.050 1023 S CB -0.614 62.812 63.200 0.376 0.000 0.939 1023 S HN 0.548 nan 8.310 nan 0.000 0.490 1024 I N 1.744 122.380 120.570 0.110 0.000 3.322 1024 I HA 0.540 4.710 4.170 -0.000 0.000 0.313 1024 I C -0.387 175.569 176.117 -0.269 0.000 1.129 1024 I CA -1.411 59.849 61.300 -0.068 0.000 0.963 1024 I CB 1.614 39.590 38.000 -0.040 0.000 1.273 1024 I HN 0.439 nan 8.210 nan 0.000 0.473 1025 Q N 1.885 121.553 119.800 -0.220 0.000 2.289 1025 Q HA 0.312 4.651 4.340 -0.000 0.000 0.273 1025 Q C -1.580 174.223 176.000 -0.328 0.000 1.029 1025 Q CA -0.060 55.579 55.803 -0.273 0.000 0.896 1025 Q CB 0.498 29.132 28.738 -0.174 0.000 1.182 1025 Q HN 0.529 nan 8.270 nan 0.000 0.385 1026 F N 1.281 120.890 119.950 -0.569 0.000 2.613 1026 F HA 0.663 5.190 4.527 -0.000 0.000 0.314 1026 F C -1.661 173.963 175.800 -0.294 0.000 1.075 1026 F CA -1.074 56.604 58.000 -0.536 0.000 0.945 1026 F CB 1.530 40.009 39.000 -0.868 0.000 1.310 1026 F HN 0.582 nan 8.300 nan 0.000 0.467 1027 H N 0.412 119.326 119.070 -0.259 0.000 3.029 1027 H HA 0.380 4.936 4.556 -0.000 0.000 0.358 1027 H C -2.229 173.073 175.328 -0.043 0.000 1.129 1027 H CA -0.774 55.149 56.048 -0.209 0.000 1.230 1027 H CB 1.434 31.085 29.762 -0.185 0.000 1.827 1027 H HN 0.793 nan 8.280 nan 0.000 0.530 1028 W N 4.420 125.834 121.300 0.191 0.000 2.433 1028 W HA 0.500 5.160 4.660 -0.001 0.000 0.315 1028 W C -0.459 176.238 176.519 0.296 0.000 1.087 1028 W CA -0.411 57.083 57.345 0.247 0.000 1.205 1028 W CB 1.243 30.828 29.460 0.208 0.000 1.288 1028 W HN 0.341 nan 8.180 nan 0.000 0.504 1029 K N 2.040 122.719 120.400 0.465 0.000 2.433 1029 K HA 0.380 4.699 4.320 -0.000 0.000 0.252 1029 K C -0.241 176.550 176.600 0.319 0.000 1.015 1029 K CA -1.126 55.355 56.287 0.324 0.000 0.860 1029 K CB 1.630 34.223 32.500 0.155 0.000 1.359 1029 K HN 0.468 nan 8.250 nan 0.000 0.452 1030 N N -1.352 117.445 118.700 0.161 0.000 2.643 1030 N HA 0.052 4.792 4.740 -0.000 0.000 0.305 1030 N C 0.615 176.089 175.510 -0.060 0.000 1.283 1030 N CA -0.449 52.567 53.050 -0.055 0.000 0.946 1030 N CB 0.280 38.654 38.487 -0.188 0.000 1.149 1030 N HN 0.476 nan 8.380 nan 0.000 0.600 1031 S N -1.605 114.017 115.700 -0.131 0.000 2.469 1031 S HA -0.060 4.410 4.470 -0.000 0.000 0.238 1031 S C 0.506 175.080 174.600 -0.045 0.000 0.998 1031 S CA 0.492 58.647 58.200 -0.075 0.000 0.957 1031 S CB -0.591 62.555 63.200 -0.090 0.000 0.764 1031 S HN 0.591 nan 8.310 nan 0.000 0.514 1032 N N 1.024 119.699 118.700 -0.041 0.000 2.251 1032 N HA 0.137 4.877 4.740 -0.000 0.000 0.217 1032 N C -0.255 175.248 175.510 -0.011 0.000 1.124 1032 N CA 0.150 53.186 53.050 -0.023 0.000 0.843 1032 N CB 0.373 38.847 38.487 -0.022 0.000 1.024 1032 N HN 0.246 nan 8.380 nan 0.000 0.501 1033 Q N -0.721 119.076 119.800 -0.005 0.000 2.424 1033 Q HA -0.164 4.176 4.340 -0.000 0.000 0.234 1033 Q C -0.136 175.870 176.000 0.010 0.000 0.748 1033 Q CA 0.732 56.535 55.803 -0.001 0.000 1.286 1033 Q CB -1.819 26.909 28.738 -0.016 0.000 1.494 1033 Q HN 0.356 nan 8.270 nan 0.000 0.683 1034 I N 1.541 122.128 120.570 0.028 0.000 2.533 1034 I HA 0.052 4.222 4.170 -0.000 0.000 0.284 1034 I C 1.084 177.259 176.117 0.097 0.000 1.109 1034 I CA 0.190 61.519 61.300 0.048 0.000 1.412 1034 I CB 0.239 38.270 38.000 0.052 0.000 1.396 1034 I HN -0.077 nan 8.210 nan 0.000 0.543 1035 K N 5.890 126.347 120.400 0.094 0.000 2.379 1035 K HA 0.196 4.516 4.320 -0.000 0.000 0.284 1035 K C 0.802 177.543 176.600 0.236 0.000 1.044 1035 K CA -0.287 56.111 56.287 0.185 0.000 0.974 1035 K CB 1.270 33.856 32.500 0.144 0.000 0.962 1035 K HN 0.401 nan 8.250 nan 0.000 0.474 1036 I N 2.669 123.421 120.570 0.303 0.000 2.685 1036 I HA 0.163 4.333 4.170 -0.000 0.000 0.251 1036 I C 0.632 176.845 176.117 0.160 0.000 1.102 1036 I CA 0.771 62.208 61.300 0.229 0.000 1.442 1036 I CB -0.673 37.486 38.000 0.265 0.000 1.194 1036 I HN 0.590 nan 8.210 nan 0.000 0.448 1037 L N -0.875 120.424 121.223 0.127 0.000 2.789 1037 L HA 0.646 4.986 4.340 -0.000 0.000 0.254 1037 L C -1.306 175.292 176.870 -0.454 0.000 0.952 1037 L CA -0.334 54.472 54.840 -0.056 0.000 0.942 1037 L CB 1.706 43.809 42.059 0.074 0.000 1.502 1037 L HN 0.214 nan 8.230 nan 0.000 0.425 1038 G N 1.526 109.892 108.800 -0.723 0.000 2.561 1038 G HA2 0.458 4.418 3.960 -0.000 0.000 0.310 1038 G HA3 0.458 4.418 3.960 -0.000 0.000 0.310 1038 G C -2.088 172.241 174.900 -0.951 0.000 1.292 1038 G CA -0.256 44.073 45.100 -1.286 0.000 0.811 1038 G HN 0.994 nan 8.290 nan 0.000 0.482 1039 N N -0.406 117.612 118.700 -1.138 0.000 2.362 1039 N HA 0.561 5.301 4.740 -0.000 0.000 0.299 1039 N C -1.244 174.106 175.510 -0.266 0.000 1.170 1039 N CA -0.779 51.937 53.050 -0.558 0.000 0.825 1039 N CB 2.119 40.157 38.487 -0.748 0.000 1.299 1039 N HN 0.296 nan 8.380 nan 0.000 0.502 1040 Q N 0.500 120.285 119.800 -0.024 0.000 2.394 1040 Q HA 0.420 4.760 4.340 -0.000 0.000 0.261 1040 Q C 0.761 176.829 176.000 0.114 0.000 1.023 1040 Q CA -0.094 55.738 55.803 0.048 0.000 0.720 1040 Q CB 1.067 29.874 28.738 0.115 0.000 1.241 1040 Q HN 1.038 nan 8.270 nan 0.000 0.483 1041 G N 2.597 111.414 108.800 0.028 0.000 2.596 1041 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.304 1041 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.304 1041 G C 0.587 175.506 174.900 0.032 0.000 1.189 1041 G CA 0.737 45.847 45.100 0.016 0.000 0.986 1041 G HN 0.763 nan 8.290 nan 0.000 0.548 1042 S N 0.056 115.691 115.700 -0.109 0.000 2.572 1042 S HA 0.609 5.078 4.470 -0.000 0.000 0.228 1042 S C 0.192 174.743 174.600 -0.081 0.000 0.963 1042 S CA 0.040 58.209 58.200 -0.051 0.000 0.939 1042 S CB 0.105 63.156 63.200 -0.249 0.000 0.804 1042 S HN 0.516 nan 8.310 nan 0.000 0.480 1043 F N 1.305 121.422 119.950 0.278 0.000 2.458 1043 F HA 0.627 5.154 4.527 -0.000 0.000 0.330 1043 F C -0.084 175.896 175.800 0.300 0.000 1.082 1043 F CA -1.836 56.302 58.000 0.229 0.000 0.995 1043 F CB 1.014 40.085 39.000 0.118 0.000 1.170 1043 F HN 0.015 nan 8.300 nan 0.000 0.478 1044 L N 2.645 124.170 121.223 0.504 0.000 2.326 1044 L HA 0.544 4.884 4.340 -0.000 0.000 0.278 1044 L C 0.211 177.203 176.870 0.204 0.000 1.092 1044 L CA 0.142 55.222 54.840 0.400 0.000 0.810 1044 L CB 0.828 43.103 42.059 0.361 0.000 1.153 1044 L HN 0.787 nan 8.230 nan 0.000 0.439 1045 T N 1.678 116.284 114.554 0.088 0.000 2.885 1045 T HA 0.611 4.961 4.350 -0.000 0.000 0.285 1045 T C -0.483 174.230 174.700 0.022 0.000 1.019 1045 T CA -0.961 61.164 62.100 0.041 0.000 1.010 1045 T CB 1.390 70.269 68.868 0.019 0.000 1.022 1045 T HN 0.599 nan 8.240 nan 0.000 0.466 1046 K N 1.222 121.650 120.400 0.047 0.000 2.397 1046 K HA 0.605 4.925 4.320 -0.000 0.000 0.253 1046 K C 0.383 177.028 176.600 0.076 0.000 0.932 1046 K CA -0.984 55.337 56.287 0.057 0.000 0.795 1046 K CB 2.262 34.795 32.500 0.054 0.000 1.159 1046 K HN 0.884 nan 8.250 nan 0.000 0.424 1047 G N 1.651 110.516 108.800 0.109 0.000 2.588 1047 G HA2 0.225 4.185 3.960 -0.000 0.000 0.281 1047 G HA3 0.225 4.185 3.960 -0.000 0.000 0.281 1047 G C -1.975 172.974 174.900 0.081 0.000 1.236 1047 G CA -1.074 44.096 45.100 0.117 0.000 0.969 1047 G HN 0.364 nan 8.290 nan 0.000 0.504 1048 P HA 0.121 nan 4.420 nan 0.000 0.243 1048 P C 0.386 177.718 177.300 0.053 0.000 1.668 1048 P CA -0.198 62.932 63.100 0.049 0.000 0.898 1048 P CB -0.177 31.545 31.700 0.036 0.000 1.637 1049 S N -0.295 115.447 115.700 0.069 0.000 2.669 1049 S HA 0.284 4.754 4.470 -0.000 0.000 0.270 1049 S C 1.173 175.810 174.600 0.061 0.000 1.225 1049 S CA -0.612 57.632 58.200 0.074 0.000 0.991 1049 S CB 1.246 64.513 63.200 0.111 0.000 0.987 1049 S HN -0.052 nan 8.310 nan 0.000 0.552 1050 K N 0.087 120.523 120.400 0.059 0.000 2.515 1050 K HA 0.045 4.365 4.320 -0.000 0.000 0.196 1050 K C 0.789 177.417 176.600 0.046 0.000 1.038 1050 K CA 0.520 56.834 56.287 0.046 0.000 0.967 1050 K CB -0.517 32.008 32.500 0.042 0.000 0.780 1050 K HN 0.394 nan 8.250 nan 0.000 0.483 1051 L N 1.072 122.330 121.223 0.059 0.000 2.558 1051 L HA -0.016 4.323 4.340 -0.000 0.000 0.225 1051 L C 1.814 178.700 176.870 0.026 0.000 1.128 1051 L CA 0.605 55.469 54.840 0.040 0.000 0.868 1051 L CB -0.757 41.329 42.059 0.044 0.000 1.006 1051 L HN 0.213 nan 8.230 nan 0.000 0.454 1052 N N 1.388 120.110 118.700 0.037 0.000 2.064 1052 N HA -0.289 4.451 4.740 -0.000 0.000 0.200 1052 N C 1.290 176.813 175.510 0.022 0.000 1.028 1052 N CA 2.327 55.397 53.050 0.034 0.000 0.880 1052 N CB -0.046 38.463 38.487 0.036 0.000 1.062 1052 N HN 0.534 nan 8.380 nan 0.000 0.454 1053 D N -0.556 119.854 120.400 0.017 0.000 2.371 1053 D HA -0.116 4.524 4.640 -0.000 0.000 0.221 1053 D C 1.098 177.400 176.300 0.004 0.000 0.986 1053 D CA 0.822 54.828 54.000 0.011 0.000 0.899 1053 D CB -0.363 40.443 40.800 0.010 0.000 0.902 1053 D HN 0.402 nan 8.370 nan 0.000 0.530 1054 R N -0.534 119.965 120.500 -0.002 0.000 2.509 1054 R HA 0.455 4.795 4.340 -0.000 0.000 0.297 1054 R C 0.093 176.373 176.300 -0.033 0.000 0.951 1054 R CA -0.092 55.999 56.100 -0.015 0.000 1.103 1054 R CB 1.309 31.599 30.300 -0.016 0.000 1.283 1054 R HN 0.078 nan 8.270 nan 0.000 0.534 1055 A N 0.883 123.687 122.820 -0.026 0.000 2.312 1055 A HA 0.552 4.872 4.320 -0.000 0.000 0.326 1055 A C -0.956 176.619 177.584 -0.015 0.000 1.172 1055 A CA -0.285 51.724 52.037 -0.047 0.000 0.821 1055 A CB 1.109 20.083 19.000 -0.044 0.000 1.166 1055 A HN 0.030 nan 8.150 nan 0.000 0.493 1056 D N -0.559 119.828 120.400 -0.021 0.000 2.665 1056 D HA 0.605 5.245 4.640 -0.000 0.000 0.287 1056 D C -0.462 175.876 176.300 0.064 0.000 1.266 1056 D CA -0.024 53.996 54.000 0.034 0.000 0.830 1056 D CB 2.134 42.941 40.800 0.012 0.000 1.356 1056 D HN 0.485 nan 8.370 nan 0.000 0.437 1057 S N -0.428 115.369 115.700 0.162 0.000 2.795 1057 S HA 0.660 5.130 4.470 -0.000 0.000 0.308 1057 S C -0.933 173.730 174.600 0.104 0.000 1.098 1057 S CA -0.560 57.787 58.200 0.244 0.000 0.934 1057 S CB 1.080 64.680 63.200 0.667 0.000 1.300 1057 S HN 0.348 nan 8.310 nan 0.000 0.566 1058 R N 1.105 121.661 120.500 0.093 0.000 2.415 1058 R HA 0.292 4.631 4.340 -0.000 0.000 0.292 1058 R C 1.297 177.389 176.300 -0.346 0.000 1.295 1058 R CA -0.365 55.678 56.100 -0.094 0.000 1.137 1058 R CB 0.343 30.608 30.300 -0.057 0.000 1.135 1058 R HN 0.750 nan 8.270 nan 0.000 0.560 1059 R N 0.742 120.812 120.500 -0.716 0.000 2.193 1059 R HA -0.083 4.256 4.340 -0.000 0.000 0.229 1059 R C 1.029 176.897 176.300 -0.720 0.000 1.110 1059 R CA 1.847 57.038 56.100 -1.514 0.000 0.988 1059 R CB -0.073 29.360 30.300 -1.444 0.000 0.871 1059 R HN 0.398 nan 8.270 nan 0.000 0.458 1060 S N 0.575 116.047 115.700 -0.379 0.000 2.547 1060 S HA 0.018 4.487 4.470 -0.000 0.000 0.235 1060 S C 1.642 176.167 174.600 -0.124 0.000 0.980 1060 S CA 0.480 58.561 58.200 -0.197 0.000 0.941 1060 S CB -0.120 62.995 63.200 -0.141 0.000 0.763 1060 S HN 0.420 nan 8.310 nan 0.000 0.532 1061 L N -1.543 119.607 121.223 -0.121 0.000 2.664 1061 L HA 0.319 4.659 4.340 -0.000 0.000 0.233 1061 L C 1.761 178.639 176.870 0.015 0.000 1.113 1061 L CA -0.272 54.536 54.840 -0.053 0.000 0.896 1061 L CB -0.196 41.827 42.059 -0.060 0.000 1.163 1061 L HN 0.277 nan 8.230 nan 0.000 0.497 1062 W N 1.188 122.417 121.300 -0.119 0.000 2.342 1062 W HA -0.156 4.504 4.660 -0.001 0.000 0.297 1062 W C 1.959 178.461 176.519 -0.030 0.000 1.213 1062 W CA 0.526 57.837 57.345 -0.055 0.000 1.251 1062 W CB -0.688 28.915 29.460 0.237 0.000 1.136 1062 W HN 0.166 nan 8.180 nan 0.000 0.526 1063 D N -0.633 119.895 120.400 0.213 0.000 2.350 1063 D HA -0.102 4.538 4.640 -0.000 0.000 0.216 1063 D C 1.553 177.878 176.300 0.042 0.000 0.968 1063 D CA 1.007 55.082 54.000 0.126 0.000 0.894 1063 D CB -0.119 40.730 40.800 0.082 0.000 0.909 1063 D HN 0.173 nan 8.370 nan 0.000 0.520 1064 Q N -0.725 119.061 119.800 -0.023 0.000 2.282 1064 Q HA 0.278 4.618 4.340 -0.000 0.000 0.206 1064 Q C 0.954 176.866 176.000 -0.147 0.000 0.878 1064 Q CA 0.138 55.900 55.803 -0.069 0.000 0.944 1064 Q CB 0.550 29.242 28.738 -0.075 0.000 1.100 1064 Q HN 0.228 nan 8.270 nan 0.000 0.509 1065 G N 0.836 109.487 108.800 -0.248 0.000 2.160 1065 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.244 1065 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.244 1065 G C -0.251 174.155 174.900 -0.823 0.000 1.022 1065 G CA 0.172 45.025 45.100 -0.412 0.000 0.741 1065 G HN 0.391 nan 8.290 nan 0.000 0.508 1066 N N -0.652 117.465 118.700 -0.971 0.000 2.372 1066 N HA 0.682 5.422 4.740 -0.000 0.000 0.285 1066 N C -0.689 174.277 175.510 -0.906 0.000 1.008 1066 N CA -0.698 51.906 53.050 -0.743 0.000 0.880 1066 N CB 0.842 39.154 38.487 -0.292 0.000 1.239 1066 N HN 0.122 nan 8.380 nan 0.000 0.484 1067 F N 2.503 122.339 119.950 -0.191 0.000 2.523 1067 F HA 0.363 4.889 4.527 -0.000 0.000 0.322 1067 F C -2.171 173.586 175.800 -0.071 0.000 1.361 1067 F CA -1.831 55.847 58.000 -0.536 0.000 1.151 1067 F CB 0.855 38.913 39.000 -1.570 0.000 1.391 1067 F HN 0.203 nan 8.300 nan 0.000 0.566 1068 P HA 0.087 nan 4.420 nan 0.000 0.274 1068 P C -0.537 176.762 177.300 -0.002 0.000 1.231 1068 P CA -0.264 62.932 63.100 0.160 0.000 0.790 1068 P CB 2.269 33.998 31.700 0.048 0.000 0.951 1069 L N 3.668 124.605 121.223 -0.476 0.000 2.264 1069 L HA 0.356 4.696 4.340 -0.000 0.000 0.287 1069 L C -0.556 176.032 176.870 -0.470 0.000 1.039 1069 L CA -0.969 53.390 54.840 -0.802 0.000 0.829 1069 L CB 0.199 41.158 42.059 -1.833 0.000 1.211 1069 L HN 0.246 nan 8.230 nan 0.000 0.427 1070 I N 5.924 126.340 120.570 -0.258 0.000 2.315 1070 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 1070 I C -0.052 175.957 176.117 -0.180 0.000 1.006 1070 I CA 0.172 61.363 61.300 -0.183 0.000 1.265 1070 I CB 1.398 39.340 38.000 -0.097 0.000 1.387 1070 I HN 0.378 nan 8.210 nan 0.000 0.475 1071 I N 7.410 127.869 120.570 -0.185 0.000 2.410 1071 I HA 0.355 4.524 4.170 -0.000 0.000 0.286 1071 I C -0.083 175.976 176.117 -0.096 0.000 1.009 1071 I CA -0.763 60.446 61.300 -0.153 0.000 1.111 1071 I CB 1.025 38.903 38.000 -0.203 0.000 1.262 1071 I HN 0.555 nan 8.210 nan 0.000 0.443 1072 K N 4.230 124.590 120.400 -0.065 0.000 2.132 1072 K HA 0.427 4.747 4.320 -0.000 0.000 0.241 1072 K C 0.206 176.789 176.600 -0.029 0.000 1.000 1072 K CA -0.767 55.494 56.287 -0.043 0.000 0.911 1072 K CB 0.880 33.360 32.500 -0.033 0.000 1.093 1072 K HN 0.606 nan 8.250 nan 0.000 0.460 1073 N N 0.264 118.954 118.700 -0.017 0.000 2.714 1073 N HA -0.183 4.557 4.740 -0.000 0.000 0.252 1073 N C -1.040 174.469 175.510 -0.002 0.000 1.014 1073 N CA -0.175 52.872 53.050 -0.004 0.000 0.735 1073 N CB -0.791 37.694 38.487 -0.002 0.000 0.924 1073 N HN 0.476 nan 8.380 nan 0.000 0.540 1074 L N 0.583 121.803 121.223 -0.004 0.000 2.615 1074 L HA -0.066 4.274 4.340 -0.000 0.000 0.284 1074 L C 0.789 177.667 176.870 0.014 0.000 1.237 1074 L CA 1.031 55.870 54.840 -0.001 0.000 0.905 1074 L CB 0.255 42.314 42.059 -0.001 0.000 1.149 1074 L HN 0.203 nan 8.230 nan 0.000 0.499 1075 K N 3.270 123.677 120.400 0.011 0.000 2.156 1075 K HA 0.333 4.652 4.320 -0.000 0.000 0.250 1075 K C 0.844 177.447 176.600 0.005 0.000 0.955 1075 K CA -1.063 55.232 56.287 0.014 0.000 0.855 1075 K CB 1.942 34.450 32.500 0.014 0.000 1.101 1075 K HN 0.360 nan 8.250 nan 0.000 0.434 1076 I N 1.948 122.517 120.570 -0.001 0.000 2.194 1076 I HA -0.267 3.902 4.170 -0.000 0.000 0.246 1076 I C 1.922 178.021 176.117 -0.031 0.000 1.093 1076 I CA 1.700 62.981 61.300 -0.031 0.000 1.355 1076 I CB -0.958 37.026 38.000 -0.027 0.000 1.046 1076 I HN 0.724 nan 8.210 nan 0.000 0.413 1077 E N 0.530 120.725 120.200 -0.008 0.000 2.516 1077 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 1077 E C 0.925 177.541 176.600 0.025 0.000 1.069 1077 E CA 0.536 56.936 56.400 0.001 0.000 0.876 1077 E CB -0.568 29.136 29.700 0.006 0.000 0.843 1077 E HN 0.462 nan 8.360 nan 0.000 0.530 1078 D N 1.383 121.807 120.400 0.040 0.000 2.348 1078 D HA -0.017 4.623 4.640 -0.000 0.000 0.216 1078 D C 0.051 176.440 176.300 0.148 0.000 0.970 1078 D CA 0.357 54.420 54.000 0.105 0.000 0.889 1078 D CB -0.039 40.804 40.800 0.071 0.000 0.912 1078 D HN -0.030 nan 8.370 nan 0.000 0.524 1079 S N 1.387 117.116 115.700 0.048 0.000 2.546 1079 S HA 0.177 4.647 4.470 -0.000 0.000 0.290 1079 S C 0.042 174.643 174.600 0.000 0.000 1.262 1079 S CA 0.246 58.458 58.200 0.020 0.000 1.083 1079 S CB 0.756 63.910 63.200 -0.075 0.000 0.859 1079 S HN 0.184 nan 8.310 nan 0.000 0.495 1080 D N 0.296 120.690 120.400 -0.009 0.000 2.808 1080 D HA 0.203 4.842 4.640 -0.000 0.000 0.294 1080 D C -1.214 174.964 176.300 -0.203 0.000 1.278 1080 D CA -0.381 53.501 54.000 -0.196 0.000 0.756 1080 D CB 1.190 41.714 40.800 -0.460 0.000 1.271 1080 D HN 0.334 nan 8.370 nan 0.000 0.425 1081 T N 1.634 116.040 114.554 -0.246 0.000 2.767 1081 T HA 0.512 4.862 4.350 -0.000 0.000 0.288 1081 T C -0.727 173.825 174.700 -0.247 0.000 0.963 1081 T CA -0.055 61.974 62.100 -0.119 0.000 1.019 1081 T CB 0.045 68.890 68.868 -0.038 0.000 0.923 1081 T HN 0.106 nan 8.240 nan 0.000 0.468 1082 Y N 2.232 122.634 120.300 0.170 0.000 2.409 1082 Y HA 0.635 5.185 4.550 -0.000 0.000 0.339 1082 Y C 0.228 176.317 175.900 0.315 0.000 1.033 1082 Y CA -1.155 57.116 58.100 0.286 0.000 1.094 1082 Y CB 1.244 39.920 38.460 0.360 0.000 1.210 1082 Y HN 0.456 nan 8.280 nan 0.000 0.456 1083 I N 2.757 123.569 120.570 0.402 0.000 2.436 1083 I HA 0.298 4.467 4.170 -0.000 0.000 0.289 1083 I C -1.034 175.004 176.117 -0.131 0.000 1.010 1083 I CA -0.628 60.741 61.300 0.115 0.000 1.098 1083 I CB 1.540 39.574 38.000 0.055 0.000 1.266 1083 I HN 0.569 nan 8.210 nan 0.000 0.434 1084 c N 6.694 124.954 118.600 -0.567 0.000 2.273 1084 c HA 0.395 4.964 4.570 -0.000 0.000 0.328 1084 c C 0.096 173.947 174.090 -0.400 0.000 1.275 1084 c CA -0.324 55.450 56.329 -0.925 0.000 1.704 1084 c CB -0.213 41.364 42.510 -1.554 0.000 2.326 1084 c HN 0.729 nan 8.230 nan 0.000 0.517 1085 E N 4.274 124.319 120.200 -0.257 0.000 2.109 1085 E HA 0.537 4.887 4.350 -0.000 0.000 0.278 1085 E C -0.909 175.610 176.600 -0.136 0.000 0.954 1085 E CA -0.284 56.029 56.400 -0.146 0.000 0.779 1085 E CB 1.913 31.558 29.700 -0.091 0.000 1.093 1085 E HN 0.502 nan 8.360 nan 0.000 0.401 1086 V N 3.239 123.081 119.914 -0.120 0.000 2.851 1086 V HA 0.087 4.207 4.120 -0.000 0.000 0.307 1086 V C -0.961 175.091 176.094 -0.070 0.000 1.129 1086 V CA -0.628 61.605 62.300 -0.113 0.000 0.932 1086 V CB 1.536 33.291 31.823 -0.114 0.000 1.024 1086 V HN 0.925 nan 8.190 nan 0.000 0.426 1087 E N 3.985 124.145 120.200 -0.067 0.000 2.149 1087 E HA -0.293 4.057 4.350 -0.000 0.000 0.191 1087 E C 0.303 176.881 176.600 -0.036 0.000 1.384 1087 E CA 1.017 57.393 56.400 -0.040 0.000 0.698 1087 E CB -1.658 28.033 29.700 -0.014 0.000 1.086 1087 E HN 1.099 nan 8.360 nan 0.000 0.338 1088 D N -0.584 119.789 120.400 -0.045 0.000 3.059 1088 D HA -0.222 4.418 4.640 -0.000 0.000 0.220 1088 D C -0.702 175.576 176.300 -0.037 0.000 1.169 1088 D CA 2.239 56.215 54.000 -0.039 0.000 0.902 1088 D CB -0.554 40.229 40.800 -0.029 0.000 1.116 1088 D HN 0.761 nan 8.370 nan 0.000 0.417 1089 Q N -0.484 119.290 119.800 -0.043 0.000 2.397 1089 Q HA 0.557 4.897 4.340 -0.000 0.000 0.275 1089 Q C -0.558 175.408 176.000 -0.057 0.000 1.090 1089 Q CA -0.873 54.906 55.803 -0.040 0.000 0.809 1089 Q CB 2.115 30.835 28.738 -0.028 0.000 1.362 1089 Q HN -0.023 nan 8.270 nan 0.000 0.431 1090 K N 1.647 122.017 120.400 -0.051 0.000 2.323 1090 K HA 0.391 4.711 4.320 -0.000 0.000 0.259 1090 K C -1.086 175.479 176.600 -0.058 0.000 0.947 1090 K CA -0.496 55.752 56.287 -0.066 0.000 0.819 1090 K CB 1.862 34.333 32.500 -0.047 0.000 1.109 1090 K HN 0.460 nan 8.250 nan 0.000 0.429 1091 E N 2.049 122.193 120.200 -0.093 0.000 2.145 1091 E HA 0.149 4.498 4.350 -0.000 0.000 0.270 1091 E C -1.189 175.396 176.600 -0.026 0.000 0.906 1091 E CA -0.452 55.913 56.400 -0.059 0.000 0.761 1091 E CB 1.999 31.653 29.700 -0.077 0.000 1.116 1091 E HN 0.375 nan 8.360 nan 0.000 0.408 1092 E N 2.333 122.555 120.200 0.036 0.000 2.166 1092 E HA 0.475 4.825 4.350 -0.000 0.000 0.275 1092 E C -1.662 175.021 176.600 0.137 0.000 0.941 1092 E CA -0.767 55.685 56.400 0.086 0.000 0.784 1092 E CB 1.890 31.625 29.700 0.057 0.000 1.115 1092 E HN 0.199 nan 8.360 nan 0.000 0.399 1093 V N 4.474 124.518 119.914 0.216 0.000 2.686 1093 V HA 0.255 4.375 4.120 -0.000 0.000 0.306 1093 V C -1.254 174.975 176.094 0.224 0.000 1.065 1093 V CA -0.542 61.891 62.300 0.221 0.000 0.894 1093 V CB 1.912 33.902 31.823 0.278 0.000 1.004 1093 V HN 0.763 nan 8.190 nan 0.000 0.424 1094 Q N 4.633 124.528 119.800 0.158 0.000 2.296 1094 Q HA 0.484 4.824 4.340 -0.000 0.000 0.257 1094 Q C -1.265 174.825 176.000 0.150 0.000 0.942 1094 Q CA -0.649 55.235 55.803 0.135 0.000 0.939 1094 Q CB 1.590 30.381 28.738 0.087 0.000 1.198 1094 Q HN 0.755 nan 8.270 nan 0.000 0.429 1095 L N 5.370 126.707 121.223 0.190 0.000 2.275 1095 L HA 0.398 4.737 4.340 -0.000 0.000 0.288 1095 L C -1.730 175.183 176.870 0.073 0.000 1.046 1095 L CA -0.379 54.554 54.840 0.155 0.000 0.805 1095 L CB 1.066 43.261 42.059 0.227 0.000 1.193 1095 L HN 0.548 nan 8.230 nan 0.000 0.426 1096 L N 6.889 128.126 121.223 0.023 0.000 2.343 1096 L HA 0.510 4.849 4.340 -0.000 0.000 0.278 1096 L C -0.550 176.175 176.870 -0.242 0.000 0.996 1096 L CA -0.476 54.284 54.840 -0.133 0.000 0.831 1096 L CB 1.616 43.633 42.059 -0.071 0.000 1.232 1096 L HN 0.326 nan 8.230 nan 0.000 0.413 1097 V N 4.367 124.075 119.914 -0.343 0.000 2.394 1097 V HA 0.526 4.645 4.120 -0.000 0.000 0.282 1097 V C -0.270 175.583 176.094 -0.402 0.000 1.031 1097 V CA -0.452 61.715 62.300 -0.222 0.000 0.881 1097 V CB 1.431 33.207 31.823 -0.079 0.000 0.982 1097 V HN 0.399 nan 8.190 nan 0.000 0.451 1098 F N 1.859 121.912 119.950 0.171 0.000 2.561 1098 F HA 0.865 5.392 4.527 -0.000 0.000 0.321 1098 F C 0.689 176.644 175.800 0.258 0.000 1.065 1098 F CA -0.621 57.498 58.000 0.199 0.000 0.934 1098 F CB 2.334 41.492 39.000 0.264 0.000 1.215 1098 F HN 0.588 nan 8.300 nan 0.000 0.471 1099 G N 1.279 110.236 108.800 0.262 0.000 2.571 1099 G HA2 0.659 4.619 3.960 -0.000 0.000 0.304 1099 G HA3 0.659 4.619 3.960 -0.000 0.000 0.304 1099 G C -2.530 172.227 174.900 -0.238 0.000 1.314 1099 G CA -0.681 44.468 45.100 0.083 0.000 0.975 1099 G HN 0.531 nan 8.290 nan 0.000 0.485 1100 L N 1.858 122.822 121.223 -0.431 0.000 2.441 1100 L HA 0.761 5.101 4.340 -0.000 0.000 0.270 1100 L C 0.048 176.786 176.870 -0.220 0.000 0.973 1100 L CA -0.344 54.210 54.840 -0.478 0.000 0.842 1100 L CB 2.067 43.555 42.059 -0.952 0.000 1.239 1100 L HN 0.789 nan 8.230 nan 0.000 0.406 1101 T N 1.930 116.395 114.554 -0.148 0.000 2.893 1101 T HA 0.924 5.274 4.350 -0.000 0.000 0.291 1101 T C -0.191 174.444 174.700 -0.110 0.000 1.028 1101 T CA -0.462 61.581 62.100 -0.095 0.000 0.995 1101 T CB 1.741 70.573 68.868 -0.060 0.000 1.051 1101 T HN 0.829 nan 8.240 nan 0.000 0.470 1102 A N 1.600 124.355 122.820 -0.109 0.000 2.327 1102 A HA 0.418 4.738 4.320 -0.000 0.000 0.283 1102 A C 1.124 178.649 177.584 -0.098 0.000 1.127 1102 A CA -0.861 51.096 52.037 -0.134 0.000 0.810 1102 A CB -0.121 18.780 19.000 -0.165 0.000 1.066 1102 A HN 0.989 nan 8.150 nan 0.000 0.492 1103 N N 0.247 118.890 118.700 -0.096 0.000 2.520 1103 N HA -0.066 4.674 4.740 -0.000 0.000 0.185 1103 N C 0.228 175.700 175.510 -0.063 0.000 1.068 1103 N CA 0.640 53.648 53.050 -0.070 0.000 0.911 1103 N CB 0.178 38.627 38.487 -0.063 0.000 0.961 1103 N HN 0.468 nan 8.380 nan 0.000 0.446 1104 S N -0.123 115.534 115.700 -0.073 0.000 2.473 1104 S HA 0.195 4.665 4.470 -0.000 0.000 0.307 1104 S C -0.227 174.337 174.600 -0.060 0.000 1.094 1104 S CA -0.777 57.386 58.200 -0.062 0.000 1.070 1104 S CB 1.584 64.749 63.200 -0.058 0.000 1.019 1104 S HN -0.023 nan 8.310 nan 0.000 0.480 1105 D N 2.197 122.563 120.400 -0.056 0.000 2.360 1105 D HA 0.150 4.790 4.640 -0.000 0.000 0.210 1105 D C 0.585 176.840 176.300 -0.076 0.000 1.047 1105 D CA 0.521 54.489 54.000 -0.053 0.000 0.854 1105 D CB 0.669 41.440 40.800 -0.047 0.000 0.936 1105 D HN 0.482 nan 8.370 nan 0.000 0.514 1106 T N -0.202 114.297 114.554 -0.092 0.000 2.927 1106 T HA 0.154 4.503 4.350 -0.000 0.000 0.281 1106 T C -0.172 174.483 174.700 -0.075 0.000 0.998 1106 T CA -0.620 61.378 62.100 -0.170 0.000 1.019 1106 T CB 0.675 69.454 68.868 -0.147 0.000 1.061 1106 T HN -0.027 nan 8.240 nan 0.000 0.518 1107 H N 2.371 121.439 119.070 -0.002 0.000 2.897 1107 H HA 0.281 4.837 4.556 -0.000 0.000 0.347 1107 H C 0.126 175.456 175.328 0.004 0.000 1.068 1107 H CA 0.086 56.137 56.048 0.006 0.000 1.426 1107 H CB 0.033 29.805 29.762 0.017 0.000 1.410 1107 H HN 0.379 nan 8.280 nan 0.000 0.597 1108 L N 2.657 123.963 121.223 0.138 0.000 2.332 1108 L HA 0.393 4.733 4.340 -0.000 0.000 0.269 1108 L C 0.346 177.266 176.870 0.083 0.000 1.016 1108 L CA -0.820 54.066 54.840 0.076 0.000 0.809 1108 L CB 1.245 43.330 42.059 0.043 0.000 1.280 1108 L HN 0.240 nan 8.230 nan 0.000 0.447 1109 L N 0.691 121.951 121.223 0.060 0.000 2.375 1109 L HA 0.371 4.711 4.340 -0.000 0.000 0.268 1109 L C -0.026 176.894 176.870 0.084 0.000 1.058 1109 L CA -0.816 54.064 54.840 0.066 0.000 0.803 1109 L CB 1.107 43.176 42.059 0.016 0.000 1.212 1109 L HN 0.583 nan 8.230 nan 0.000 0.451 1110 Q N 0.592 120.470 119.800 0.130 0.000 2.315 1110 Q HA 0.168 4.508 4.340 -0.000 0.000 0.289 1110 Q C 1.019 177.078 176.000 0.098 0.000 1.044 1110 Q CA 0.977 56.867 55.803 0.145 0.000 0.920 1110 Q CB 0.425 29.308 28.738 0.241 0.000 1.214 1110 Q HN 0.938 nan 8.270 nan 0.000 0.392 1111 G N 1.503 110.355 108.800 0.085 0.000 2.225 1111 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 1111 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 1111 G C 0.119 175.044 174.900 0.041 0.000 0.988 1111 G CA 0.046 45.181 45.100 0.058 0.000 0.625 1111 G HN 0.559 nan 8.290 nan 0.000 0.527 1112 Q N 0.551 120.375 119.800 0.040 0.000 2.256 1112 Q HA 0.617 4.957 4.340 -0.000 0.000 0.232 1112 Q C 0.109 176.124 176.000 0.025 0.000 0.965 1112 Q CA -0.024 55.793 55.803 0.023 0.000 0.908 1112 Q CB 1.063 29.810 28.738 0.016 0.000 1.209 1112 Q HN 0.326 nan 8.270 nan 0.000 0.489 1113 S N 0.797 116.501 115.700 0.007 0.000 2.616 1113 S HA 0.530 5.000 4.470 -0.000 0.000 0.277 1113 S C -0.907 173.675 174.600 -0.030 0.000 1.234 1113 S CA -0.697 57.503 58.200 -0.000 0.000 1.028 1113 S CB 0.808 64.005 63.200 -0.005 0.000 0.988 1113 S HN 0.406 nan 8.310 nan 0.000 0.522 1114 L N 1.960 123.151 121.223 -0.054 0.000 2.381 1114 L HA 0.625 4.965 4.340 -0.000 0.000 0.274 1114 L C -0.910 175.881 176.870 -0.131 0.000 0.988 1114 L CA 0.128 54.888 54.840 -0.134 0.000 0.824 1114 L CB 1.906 43.811 42.059 -0.257 0.000 1.263 1114 L HN 0.615 nan 8.230 nan 0.000 0.410 1115 T N 6.226 120.703 114.554 -0.129 0.000 2.809 1115 T HA 0.590 4.939 4.350 -0.000 0.000 0.284 1115 T C -0.512 174.112 174.700 -0.127 0.000 0.992 1115 T CA -0.326 61.712 62.100 -0.103 0.000 0.957 1115 T CB 0.898 69.725 68.868 -0.067 0.000 0.942 1115 T HN 0.454 nan 8.240 nan 0.000 0.439 1116 L N 2.959 124.107 121.223 -0.125 0.000 2.309 1116 L HA 0.598 4.938 4.340 -0.000 0.000 0.282 1116 L C 0.198 177.009 176.870 -0.098 0.000 1.036 1116 L CA -0.780 53.982 54.840 -0.130 0.000 0.806 1116 L CB 1.597 43.571 42.059 -0.142 0.000 1.220 1116 L HN 0.544 nan 8.230 nan 0.000 0.429 1117 T N 3.688 118.182 114.554 -0.100 0.000 2.786 1117 T HA 0.393 4.743 4.350 -0.000 0.000 0.283 1117 T C -0.532 174.109 174.700 -0.099 0.000 0.992 1117 T CA -0.383 61.670 62.100 -0.079 0.000 0.954 1117 T CB 1.648 70.481 68.868 -0.058 0.000 0.934 1117 T HN 0.258 nan 8.240 nan 0.000 0.440 1118 L N 3.719 124.892 121.223 -0.084 0.000 2.260 1118 L HA 0.403 4.743 4.340 -0.000 0.000 0.289 1118 L C 0.281 177.151 176.870 0.001 0.000 1.057 1118 L CA -0.024 54.766 54.840 -0.084 0.000 0.811 1118 L CB 0.398 42.408 42.059 -0.081 0.000 1.184 1118 L HN 0.560 nan 8.230 nan 0.000 0.429 1119 E N 3.297 123.506 120.200 0.015 0.000 2.223 1119 E HA 0.360 4.710 4.350 -0.000 0.000 0.282 1119 E C -0.782 175.902 176.600 0.140 0.000 1.046 1119 E CA -0.125 56.308 56.400 0.055 0.000 0.857 1119 E CB 0.751 30.468 29.700 0.029 0.000 1.055 1119 E HN 0.765 nan 8.360 nan 0.000 0.409 1120 S N 3.472 119.243 115.700 0.117 0.000 2.569 1120 S HA 0.646 5.116 4.470 -0.000 0.000 0.280 1120 S C -2.690 171.898 174.600 -0.020 0.000 1.111 1120 S CA -1.611 56.657 58.200 0.113 0.000 0.887 1120 S CB 1.965 65.368 63.200 0.338 0.000 1.095 1120 S HN 0.236 nan 8.310 nan 0.000 0.476 1121 P HA 0.409 nan 4.420 nan 0.000 0.274 1121 P C -2.849 174.432 177.300 -0.031 0.000 1.231 1121 P CA -1.485 61.556 63.100 -0.097 0.000 0.790 1121 P CB -0.998 30.604 31.700 -0.163 0.000 0.951 1122 P HA 0.079 nan 4.420 nan 0.000 0.262 1122 P C 1.050 178.353 177.300 0.006 0.000 1.182 1122 P CA 1.272 64.372 63.100 -0.001 0.000 0.761 1122 P CB -0.183 31.514 31.700 -0.006 0.000 0.795 1123 G N 1.725 110.538 108.800 0.020 0.000 2.175 1123 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 1123 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 1123 G C 0.214 175.142 174.900 0.046 0.000 0.982 1123 G CA 0.207 45.323 45.100 0.026 0.000 0.641 1123 G HN 0.844 nan 8.290 nan 0.000 0.527 1124 S N -0.406 115.333 115.700 0.066 0.000 2.489 1124 S HA 0.750 5.220 4.470 -0.000 0.000 0.291 1124 S C -0.054 174.626 174.600 0.133 0.000 1.151 1124 S CA 0.387 58.658 58.200 0.119 0.000 1.082 1124 S CB 2.125 65.429 63.200 0.174 0.000 1.019 1124 S HN 0.780 nan 8.310 nan 0.000 0.492 1125 S N 4.212 119.983 115.700 0.119 0.000 2.252 1125 S HA 0.432 4.902 4.470 -0.000 0.000 0.187 1125 S C -2.489 172.154 174.600 0.072 0.000 1.587 1125 S CA -0.847 57.405 58.200 0.087 0.000 1.215 1125 S CB 0.483 63.717 63.200 0.056 0.000 1.085 1125 S HN 0.773 nan 8.310 nan 0.000 0.466 1126 P HA 0.469 nan 4.420 nan 0.000 0.279 1126 P C -0.592 176.680 177.300 -0.046 0.000 1.252 1126 P CA -0.517 62.567 63.100 -0.027 0.000 0.811 1126 P CB 1.012 32.592 31.700 -0.200 0.000 1.035 1127 S N -0.050 115.615 115.700 -0.057 0.000 2.525 1127 S HA 0.521 4.990 4.470 -0.000 0.000 0.290 1127 S C -0.186 174.374 174.600 -0.066 0.000 1.152 1127 S CA -0.555 57.619 58.200 -0.043 0.000 1.072 1127 S CB 0.927 64.114 63.200 -0.021 0.000 1.027 1127 S HN 0.244 nan 8.310 nan 0.000 0.500 1128 V N 2.690 122.576 119.914 -0.047 0.000 2.656 1128 V HA 0.581 4.700 4.120 -0.000 0.000 0.307 1128 V C -0.442 175.648 176.094 -0.005 0.000 1.051 1128 V CA -0.749 61.526 62.300 -0.042 0.000 0.893 1128 V CB 1.727 33.513 31.823 -0.061 0.000 0.999 1128 V HN 0.850 nan 8.190 nan 0.000 0.426 1129 Q N 2.119 121.928 119.800 0.015 0.000 2.323 1129 Q HA 0.645 4.985 4.340 -0.000 0.000 0.271 1129 Q C -1.744 174.296 176.000 0.066 0.000 1.048 1129 Q CA -0.292 55.532 55.803 0.035 0.000 0.792 1129 Q CB 2.331 31.083 28.738 0.023 0.000 1.280 1129 Q HN 0.887 nan 8.270 nan 0.000 0.441 1130 c N 3.277 121.936 118.600 0.099 0.000 2.634 1130 c HA 0.772 5.342 4.570 -0.000 0.000 0.313 1130 c C -1.200 172.967 174.090 0.130 0.000 1.198 1130 c CA -0.419 56.009 56.329 0.164 0.000 1.605 1130 c CB 1.766 44.436 42.510 0.266 0.000 2.196 1130 c HN 1.019 nan 8.230 nan 0.000 0.486 1131 R N 2.685 123.224 120.500 0.065 0.000 2.532 1131 R HA 0.567 4.907 4.340 -0.000 0.000 0.297 1131 R C -0.170 175.869 176.300 -0.436 0.000 0.984 1131 R CA -0.026 55.986 56.100 -0.147 0.000 0.884 1131 R CB 1.840 32.080 30.300 -0.100 0.000 1.182 1131 R HN 0.944 nan 8.270 nan 0.000 0.442 1132 S N 3.777 118.906 115.700 -0.951 0.000 2.624 1132 S HA 0.306 4.776 4.470 -0.000 0.000 0.263 1132 S C -1.717 172.480 174.600 -0.672 0.000 1.287 1132 S CA -1.052 56.242 58.200 -1.511 0.000 0.990 1132 S CB 1.244 63.351 63.200 -1.822 0.000 0.950 1132 S HN 0.512 nan 8.310 nan 0.000 0.561 1133 P HA -0.164 nan 4.420 nan 0.000 0.217 1133 P C 1.333 178.515 177.300 -0.196 0.000 1.151 1133 P CA 1.529 64.486 63.100 -0.239 0.000 0.849 1133 P CB -0.118 31.497 31.700 -0.141 0.000 0.787 1134 R N -1.541 118.824 120.500 -0.226 0.000 2.299 1134 R HA 0.223 4.563 4.340 -0.000 0.000 0.197 1134 R C 1.263 177.473 176.300 -0.149 0.000 0.971 1134 R CA 1.083 57.093 56.100 -0.150 0.000 1.030 1134 R CB -0.724 29.506 30.300 -0.117 0.000 0.932 1134 R HN 0.160 nan 8.270 nan 0.000 0.477 1135 G N 1.322 110.000 108.800 -0.203 0.000 2.179 1135 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 1135 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 1135 G C -0.222 174.580 174.900 -0.165 0.000 0.990 1135 G CA -0.052 44.951 45.100 -0.161 0.000 0.646 1135 G HN 0.374 nan 8.290 nan 0.000 0.517 1136 K N 1.288 121.553 120.400 -0.224 0.000 2.447 1136 K HA 0.383 4.703 4.320 -0.000 0.000 0.281 1136 K C 0.067 176.566 176.600 -0.169 0.000 1.031 1136 K CA 0.161 56.341 56.287 -0.178 0.000 1.019 1136 K CB -0.217 32.172 32.500 -0.186 0.000 0.918 1136 K HN 0.394 nan 8.250 nan 0.000 0.476 1137 N N 3.541 122.201 118.700 -0.067 0.000 2.372 1137 N HA 0.482 5.222 4.740 -0.000 0.000 0.291 1137 N C -1.351 174.180 175.510 0.035 0.000 1.024 1137 N CA -0.757 52.280 53.050 -0.021 0.000 0.873 1137 N CB 1.157 39.633 38.487 -0.019 0.000 1.206 1137 N HN 0.507 nan 8.380 nan 0.000 0.486 1138 I N 1.334 121.951 120.570 0.078 0.000 2.582 1138 I HA 0.394 4.564 4.170 -0.000 0.000 0.292 1138 I C -1.476 174.680 176.117 0.065 0.000 1.066 1138 I CA -0.345 61.008 61.300 0.088 0.000 1.053 1138 I CB 1.822 39.907 38.000 0.142 0.000 1.241 1138 I HN 0.464 nan 8.210 nan 0.000 0.421 1139 Q N 4.151 123.977 119.800 0.042 0.000 2.413 1139 Q HA 0.955 5.295 4.340 -0.000 0.000 0.276 1139 Q C -0.363 175.648 176.000 0.018 0.000 1.099 1139 Q CA -0.494 55.324 55.803 0.026 0.000 0.814 1139 Q CB 2.289 31.037 28.738 0.018 0.000 1.379 1139 Q HN 0.966 nan 8.270 nan 0.000 0.436 1140 G N -1.155 107.649 108.800 0.007 0.000 2.364 1140 G HA2 0.485 4.444 3.960 -0.000 0.000 0.286 1140 G HA3 0.485 4.444 3.960 -0.000 0.000 0.286 1140 G C -0.422 174.473 174.900 -0.008 0.000 1.241 1140 G CA -0.046 45.055 45.100 0.001 0.000 0.887 1140 G HN 0.678 nan 8.290 nan 0.000 0.484 1141 G N -0.612 108.182 108.800 -0.009 0.000 2.485 1141 G HA2 0.366 4.326 3.960 -0.000 0.000 0.192 1141 G HA3 0.366 4.326 3.960 -0.000 0.000 0.192 1141 G C 1.311 176.202 174.900 -0.015 0.000 1.368 1141 G CA 1.413 46.506 45.100 -0.011 0.000 0.685 1141 G HN 0.752 nan 8.290 nan 0.000 0.608 1142 K N 0.074 120.470 120.400 -0.006 0.000 2.099 1142 K HA 0.170 4.490 4.320 -0.000 0.000 0.203 1142 K C 0.617 177.204 176.600 -0.022 0.000 1.047 1142 K CA 1.301 57.585 56.287 -0.005 0.000 0.963 1142 K CB -0.184 32.319 32.500 0.004 0.000 0.759 1142 K HN 0.316 nan 8.250 nan 0.000 0.451 1143 T N 0.130 114.672 114.554 -0.020 0.000 2.861 1143 T HA 0.617 4.967 4.350 -0.000 0.000 0.287 1143 T C -1.628 173.060 174.700 -0.021 0.000 1.003 1143 T CA -0.902 61.182 62.100 -0.027 0.000 0.977 1143 T CB 0.654 69.509 68.868 -0.023 0.000 0.996 1143 T HN -0.016 nan 8.240 nan 0.000 0.448 1144 L N 3.672 124.878 121.223 -0.028 0.000 2.356 1144 L HA 0.729 5.069 4.340 -0.000 0.000 0.277 1144 L C -0.039 176.821 176.870 -0.017 0.000 0.996 1144 L CA -0.479 54.355 54.840 -0.009 0.000 0.822 1144 L CB 2.046 44.108 42.059 0.005 0.000 1.256 1144 L HN 0.641 nan 8.230 nan 0.000 0.413 1145 S N 2.155 117.856 115.700 0.002 0.000 2.594 1145 S HA 0.792 5.262 4.470 -0.000 0.000 0.296 1145 S C -0.937 173.680 174.600 0.029 0.000 1.124 1145 S CA -0.497 57.700 58.200 -0.005 0.000 1.011 1145 S CB 1.344 64.538 63.200 -0.009 0.000 1.016 1145 S HN 0.265 nan 8.310 nan 0.000 0.485 1146 V N 4.749 124.685 119.914 0.037 0.000 2.394 1146 V HA 0.359 4.479 4.120 -0.000 0.000 0.282 1146 V C 1.388 177.514 176.094 0.054 0.000 1.031 1146 V CA -0.255 62.095 62.300 0.084 0.000 0.881 1146 V CB 1.353 33.283 31.823 0.179 0.000 0.982 1146 V HN 1.001 nan 8.190 nan 0.000 0.451 1147 S N 3.344 119.075 115.700 0.051 0.000 2.356 1147 S HA -0.037 4.433 4.470 -0.000 0.000 0.223 1147 S C 0.723 175.347 174.600 0.041 0.000 1.032 1147 S CA 1.365 59.586 58.200 0.036 0.000 1.005 1147 S CB 0.027 63.247 63.200 0.032 0.000 0.867 1147 S HN 0.807 nan 8.310 nan 0.000 0.449 1148 Q N 0.391 120.226 119.800 0.059 0.000 2.274 1148 Q HA 0.418 4.758 4.340 -0.000 0.000 0.268 1148 Q C -1.586 174.469 176.000 0.092 0.000 1.015 1148 Q CA -0.259 55.582 55.803 0.063 0.000 0.775 1148 Q CB 2.101 30.871 28.738 0.054 0.000 1.256 1148 Q HN 0.296 nan 8.270 nan 0.000 0.442 1149 L N 2.282 123.565 121.223 0.100 0.000 2.371 1149 L HA 0.288 4.628 4.340 -0.000 0.000 0.272 1149 L C 0.440 177.382 176.870 0.119 0.000 1.124 1149 L CA -0.342 54.582 54.840 0.139 0.000 0.816 1149 L CB 0.577 42.720 42.059 0.140 0.000 1.129 1149 L HN 0.423 nan 8.230 nan 0.000 0.448 1150 E N 1.594 121.866 120.200 0.120 0.000 2.250 1150 E HA 0.102 4.452 4.350 -0.000 0.000 0.269 1150 E C 0.606 177.260 176.600 0.091 0.000 1.018 1150 E CA -0.698 55.755 56.400 0.087 0.000 0.873 1150 E CB 1.772 31.504 29.700 0.054 0.000 1.134 1150 E HN 0.385 nan 8.360 nan 0.000 0.403 1151 L N 2.186 123.450 121.223 0.069 0.000 2.043 1151 L HA -0.261 4.079 4.340 -0.000 0.000 0.212 1151 L C 1.715 178.611 176.870 0.043 0.000 1.075 1151 L CA 2.085 56.957 54.840 0.054 0.000 0.752 1151 L CB -0.410 41.657 42.059 0.013 0.000 0.891 1151 L HN 0.430 nan 8.230 nan 0.000 0.432 1152 Q N -0.535 119.279 119.800 0.024 0.000 2.500 1152 Q HA -0.113 4.227 4.340 -0.000 0.000 0.213 1152 Q C 1.419 177.418 176.000 -0.002 0.000 0.974 1152 Q CA 1.004 56.807 55.803 0.001 0.000 0.918 1152 Q CB -0.267 28.459 28.738 -0.020 0.000 0.980 1152 Q HN 0.530 nan 8.270 nan 0.000 0.505 1153 D N -0.737 119.696 120.400 0.055 0.000 2.349 1153 D HA 0.006 4.645 4.640 -0.000 0.000 0.224 1153 D C -0.042 176.409 176.300 0.252 0.000 1.029 1153 D CA 0.242 54.311 54.000 0.114 0.000 0.879 1153 D CB 0.139 41.121 40.800 0.303 0.000 0.906 1153 D HN 0.020 nan 8.370 nan 0.000 0.528 1154 S N -0.275 115.520 115.700 0.160 0.000 2.531 1154 S HA 0.470 4.940 4.470 -0.000 0.000 0.279 1154 S C 0.549 175.230 174.600 0.135 0.000 1.305 1154 S CA 0.426 58.721 58.200 0.158 0.000 1.058 1154 S CB 0.541 63.791 63.200 0.083 0.000 0.899 1154 S HN 0.450 nan 8.310 nan 0.000 0.493 1155 G N 3.304 112.211 108.800 0.179 0.000 2.250 1155 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.252 1155 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.252 1155 G C -0.854 174.187 174.900 0.236 0.000 1.325 1155 G CA -0.452 44.735 45.100 0.145 0.000 1.091 1155 G HN 0.738 nan 8.290 nan 0.000 0.476 1156 T N 1.346 116.003 114.554 0.172 0.000 2.728 1156 T HA 0.502 4.852 4.350 -0.000 0.000 0.296 1156 T C -0.689 174.159 174.700 0.246 0.000 0.940 1156 T CA 0.186 62.408 62.100 0.205 0.000 1.013 1156 T CB 0.477 69.414 68.868 0.115 0.000 0.912 1156 T HN 0.430 nan 8.240 nan 0.000 0.484 1157 W N 2.302 123.620 121.300 0.030 0.000 2.316 1157 W HA 0.441 5.101 4.660 -0.000 0.000 0.321 1157 W C 0.437 176.981 176.519 0.042 0.000 1.203 1157 W CA -0.619 56.744 57.345 0.031 0.000 1.214 1157 W CB 0.612 30.088 29.460 0.028 0.000 1.169 1157 W HN 0.374 nan 8.180 nan 0.000 0.561 1158 T N 3.144 117.830 114.554 0.219 0.000 2.791 1158 T HA 0.450 4.800 4.350 -0.000 0.000 0.288 1158 T C -0.875 173.928 174.700 0.171 0.000 0.999 1158 T CA -0.508 61.689 62.100 0.161 0.000 0.952 1158 T CB 0.182 69.098 68.868 0.079 0.000 0.938 1158 T HN 0.319 nan 8.240 nan 0.000 0.444 1159 c N 3.230 121.951 118.600 0.202 0.000 2.379 1159 c HA 0.753 5.323 4.570 -0.000 0.000 0.323 1159 c C 0.594 174.799 174.090 0.192 0.000 1.262 1159 c CA -0.979 55.459 56.329 0.183 0.000 1.581 1159 c CB 0.781 43.389 42.510 0.163 0.000 2.221 1159 c HN 0.830 nan 8.230 nan 0.000 0.497 1160 T N 2.230 116.856 114.554 0.121 0.000 2.797 1160 T HA 0.517 4.867 4.350 -0.000 0.000 0.279 1160 T C -0.232 174.502 174.700 0.057 0.000 0.991 1160 T CA -0.350 61.806 62.100 0.094 0.000 0.979 1160 T CB 1.304 70.200 68.868 0.046 0.000 0.943 1160 T HN 0.466 nan 8.240 nan 0.000 0.444 1161 V N 4.529 124.473 119.914 0.049 0.000 2.370 1161 V HA 0.440 4.560 4.120 -0.000 0.000 0.279 1161 V C -0.141 175.886 176.094 -0.110 0.000 1.029 1161 V CA -0.796 61.449 62.300 -0.092 0.000 0.870 1161 V CB 1.424 33.114 31.823 -0.222 0.000 0.984 1161 V HN 0.738 nan 8.190 nan 0.000 0.451 1162 L N 4.819 125.977 121.223 -0.108 0.000 2.296 1162 L HA 0.741 5.080 4.340 -0.000 0.000 0.286 1162 L C -0.546 176.287 176.870 -0.063 0.000 1.023 1162 L CA -0.199 54.605 54.840 -0.059 0.000 0.812 1162 L CB 1.603 43.647 42.059 -0.025 0.000 1.223 1162 L HN 0.810 nan 8.230 nan 0.000 0.421 1163 Q N 3.824 123.619 119.800 -0.007 0.000 2.313 1163 Q HA 0.292 4.632 4.340 -0.000 0.000 0.260 1163 Q C -0.643 175.408 176.000 0.085 0.000 0.972 1163 Q CA -0.406 55.431 55.803 0.057 0.000 0.886 1163 Q CB 1.347 30.169 28.738 0.140 0.000 1.373 1163 Q HN 0.643 nan 8.270 nan 0.000 0.416 1164 N N 3.967 122.713 118.700 0.076 0.000 2.727 1164 N HA -0.252 4.488 4.740 -0.000 0.000 0.249 1164 N C -0.627 174.915 175.510 0.055 0.000 1.048 1164 N CA 1.001 54.092 53.050 0.068 0.000 0.714 1164 N CB -0.347 38.191 38.487 0.085 0.000 0.959 1164 N HN 0.772 nan 8.380 nan 0.000 0.544 1165 Q N -4.066 115.758 119.800 0.041 0.000 2.253 1165 Q HA -0.249 4.091 4.340 -0.000 0.000 0.186 1165 Q C -0.365 175.655 176.000 0.033 0.000 0.624 1165 Q CA 1.662 57.485 55.803 0.033 0.000 1.417 1165 Q CB -0.762 27.995 28.738 0.031 0.000 1.543 1165 Q HN 0.615 nan 8.270 nan 0.000 0.809 1166 K N 1.676 122.103 120.400 0.045 0.000 2.098 1166 K HA 0.519 4.839 4.320 -0.000 0.000 0.258 1166 K C 0.480 177.102 176.600 0.036 0.000 0.973 1166 K CA -0.358 55.957 56.287 0.046 0.000 0.898 1166 K CB 1.596 34.138 32.500 0.070 0.000 1.057 1166 K HN 0.178 nan 8.250 nan 0.000 0.447 1167 K N -0.839 119.578 120.400 0.027 0.000 2.426 1167 K HA 0.609 4.929 4.320 -0.000 0.000 0.251 1167 K C -1.335 175.272 176.600 0.012 0.000 0.941 1167 K CA -0.948 55.347 56.287 0.013 0.000 0.808 1167 K CB 2.125 34.629 32.500 0.006 0.000 1.265 1167 K HN 0.264 nan 8.250 nan 0.000 0.432 1168 V N 0.757 120.675 119.914 0.005 0.000 2.876 1168 V HA 0.407 4.527 4.120 -0.000 0.000 0.312 1168 V C -1.491 174.568 176.094 -0.059 0.000 1.085 1168 V CA -0.592 61.684 62.300 -0.040 0.000 0.945 1168 V CB 2.006 33.811 31.823 -0.030 0.000 1.017 1168 V HN 0.986 nan 8.190 nan 0.000 0.428 1169 E N 3.739 123.843 120.200 -0.160 0.000 2.187 1169 E HA 0.526 4.876 4.350 -0.000 0.000 0.268 1169 E C -1.917 174.546 176.600 -0.228 0.000 0.896 1169 E CA -0.523 55.829 56.400 -0.080 0.000 0.766 1169 E CB 1.521 31.201 29.700 -0.033 0.000 1.142 1169 E HN 0.541 nan 8.360 nan 0.000 0.408 1170 F N 2.909 122.879 119.950 0.033 0.000 2.458 1170 F HA 0.423 4.950 4.527 -0.000 0.000 0.336 1170 F C 0.351 176.185 175.800 0.057 0.000 1.114 1170 F CA -0.837 57.188 58.000 0.043 0.000 0.987 1170 F CB 1.632 40.657 39.000 0.041 0.000 1.130 1170 F HN 0.123 nan 8.300 nan 0.000 0.458 1171 K N 5.011 125.534 120.400 0.205 0.000 2.265 1171 K HA 0.627 4.946 4.320 -0.000 0.000 0.267 1171 K C -1.027 175.675 176.600 0.170 0.000 0.994 1171 K CA -0.462 55.927 56.287 0.170 0.000 0.860 1171 K CB 1.971 34.536 32.500 0.108 0.000 1.099 1171 K HN 0.563 nan 8.250 nan 0.000 0.448 1172 I N 2.333 123.009 120.570 0.177 0.000 2.436 1172 I HA 0.168 4.337 4.170 -0.000 0.000 0.289 1172 I C -0.586 175.604 176.117 0.122 0.000 1.010 1172 I CA -0.960 60.409 61.300 0.115 0.000 1.098 1172 I CB 1.899 39.922 38.000 0.040 0.000 1.266 1172 I HN 0.350 nan 8.210 nan 0.000 0.434 1173 D N 7.043 127.496 120.400 0.088 0.000 2.295 1173 D HA 0.395 5.035 4.640 -0.000 0.000 0.248 1173 D C -0.298 176.038 176.300 0.061 0.000 1.154 1173 D CA 0.043 54.104 54.000 0.101 0.000 0.857 1173 D CB 1.530 42.381 40.800 0.085 0.000 1.117 1173 D HN 0.138 nan 8.370 nan 0.000 0.468 1174 I N 2.399 123.026 120.570 0.096 0.000 2.474 1174 I HA 0.279 4.449 4.170 -0.000 0.000 0.294 1174 I C -0.021 176.161 176.117 0.109 0.000 1.005 1174 I CA -0.888 60.436 61.300 0.041 0.000 1.113 1174 I CB 1.779 39.731 38.000 -0.081 0.000 1.289 1174 I HN -0.022 nan 8.210 nan 0.000 0.436 1175 V N 6.765 126.737 119.914 0.097 0.000 2.384 1175 V HA 0.427 4.547 4.120 -0.000 0.000 0.287 1175 V C -0.032 176.108 176.094 0.077 0.000 1.020 1175 V CA -0.673 61.664 62.300 0.063 0.000 0.850 1175 V CB 2.128 33.934 31.823 -0.027 0.000 0.987 1175 V HN 0.434 nan 8.190 nan 0.000 0.436 1176 V N 6.417 126.374 119.914 0.072 0.000 2.384 1176 V HA 0.435 4.554 4.120 -0.000 0.000 0.287 1176 V C 0.023 176.155 176.094 0.064 0.000 1.020 1176 V CA -0.616 61.736 62.300 0.087 0.000 0.850 1176 V CB 1.627 33.518 31.823 0.114 0.000 0.987 1176 V HN 0.638 nan 8.190 nan 0.000 0.436 1177 L N 4.223 125.494 121.223 0.081 0.000 2.380 1177 L HA 0.539 4.878 4.340 -0.000 0.000 0.273 1177 L C 0.916 177.867 176.870 0.135 0.000 1.138 1177 L CA 0.093 54.982 54.840 0.082 0.000 0.832 1177 L CB 0.913 43.032 42.059 0.100 0.000 1.124 1177 L HN 0.796 nan 8.230 nan 0.000 0.454 1178 A N 3.876 126.748 122.820 0.086 0.000 2.287 1178 A HA 0.719 5.039 4.320 -0.000 0.000 0.273 1178 A C -0.643 177.039 177.584 0.164 0.000 1.091 1178 A CA -0.199 51.870 52.037 0.054 0.000 0.817 1178 A CB 0.510 19.494 19.000 -0.027 0.000 1.069 1178 A HN 0.615 nan 8.150 nan 0.000 0.492 1179 F N -0.929 119.024 119.950 0.006 0.000 2.619 1179 F HA 0.550 5.076 4.527 -0.000 0.000 0.308 1179 F C -0.373 175.430 175.800 0.005 0.000 1.097 1179 F CA -1.216 56.788 58.000 0.007 0.000 0.953 1179 F CB 1.439 40.445 39.000 0.010 0.000 1.287 1179 F HN 0.581 nan 8.300 nan 0.000 0.446 1180 Q N 3.154 123.046 119.800 0.152 0.000 2.295 1180 Q HA 0.289 4.629 4.340 -0.000 0.000 0.259 1180 Q C -0.485 175.624 176.000 0.182 0.000 0.976 1180 Q CA -0.468 55.375 55.803 0.067 0.000 0.923 1180 Q CB 1.435 30.207 28.738 0.057 0.000 1.185 1180 Q HN 0.638 nan 8.270 nan 0.000 0.410 1181 K N 0.000 120.453 120.400 0.088 0.000 2.780 1181 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1181 K CA 0.000 56.388 56.287 0.169 0.000 0.838 1181 K CB 0.000 32.540 32.500 0.067 0.000 1.064 1181 K HN 0.000 nan 8.250 nan 0.000 0.543