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 2ny1_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 0.000 176.632 176.600 0.053 0.000 0.988 1001 K CA 0.000 56.314 56.287 0.045 0.000 0.838 1001 K CB 0.000 32.525 32.500 0.042 0.000 1.064 1002 K N 3.746 124.185 120.400 0.065 0.000 2.258 1002 K HA 0.335 4.655 4.320 -0.000 0.000 0.284 1002 K C -0.898 175.753 176.600 0.086 0.000 1.051 1002 K CA -0.394 55.937 56.287 0.074 0.000 0.923 1002 K CB 1.285 33.836 32.500 0.084 0.000 1.046 1002 K HN 0.392 nan 8.250 nan 0.000 0.474 1003 V N 4.234 124.196 119.914 0.079 0.000 2.495 1003 V HA 0.416 4.536 4.120 -0.000 0.000 0.298 1003 V C -0.303 175.844 176.094 0.088 0.000 1.031 1003 V CA -1.013 61.340 62.300 0.087 0.000 0.871 1003 V CB 1.948 33.821 31.823 0.084 0.000 0.988 1003 V HN 0.391 nan 8.190 nan 0.000 0.432 1004 V N 5.854 125.826 119.914 0.096 0.000 2.444 1004 V HA 0.470 4.589 4.120 -0.000 0.000 0.294 1004 V C -0.571 175.583 176.094 0.100 0.000 1.022 1004 V CA -0.568 61.783 62.300 0.086 0.000 0.850 1004 V CB 1.746 33.613 31.823 0.073 0.000 0.992 1004 V HN 0.598 nan 8.190 nan 0.000 0.426 1005 L N 4.228 125.519 121.223 0.113 0.000 2.312 1005 L HA 0.827 5.167 4.340 -0.000 0.000 0.281 1005 L C 0.746 177.689 176.870 0.121 0.000 1.070 1005 L CA 0.602 55.545 54.840 0.171 0.000 0.805 1005 L CB 1.416 43.613 42.059 0.230 0.000 1.174 1005 L HN 0.764 nan 8.230 nan 0.000 0.434 1006 G N 1.911 110.791 108.800 0.133 0.000 2.537 1006 G HA2 0.685 4.645 3.960 -0.000 0.000 0.308 1006 G HA3 0.685 4.645 3.960 -0.000 0.000 0.308 1006 G C -1.173 173.807 174.900 0.134 0.000 1.237 1006 G CA -0.651 44.497 45.100 0.079 0.000 0.968 1006 G HN 0.434 nan 8.290 nan 0.000 0.481 1007 K N 0.636 121.080 120.400 0.072 0.000 2.292 1007 K HA 0.287 4.607 4.320 -0.000 0.000 0.257 1007 K C -0.119 176.567 176.600 0.142 0.000 0.940 1007 K CA -0.774 55.591 56.287 0.129 0.000 0.811 1007 K CB 2.522 34.969 32.500 -0.087 0.000 1.120 1007 K HN 0.501 nan 8.250 nan 0.000 0.428 1008 K N 1.121 121.651 120.400 0.217 0.000 2.491 1008 K HA -0.075 4.245 4.320 -0.000 0.000 0.279 1008 K C 0.712 177.374 176.600 0.103 0.000 1.026 1008 K CA 1.467 57.834 56.287 0.134 0.000 1.070 1008 K CB -0.011 32.569 32.500 0.133 0.000 0.887 1008 K HN 0.822 nan 8.250 nan 0.000 0.481 1009 G N 3.063 111.899 108.800 0.059 0.000 2.241 1009 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 1009 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 1009 G C -0.004 174.913 174.900 0.028 0.000 0.998 1009 G CA 0.307 45.432 45.100 0.042 0.000 0.621 1009 G HN 0.704 nan 8.290 nan 0.000 0.519 1010 D N 0.423 120.839 120.400 0.027 0.000 2.447 1010 D HA 0.626 5.266 4.640 -0.000 0.000 0.265 1010 D C 0.545 176.839 176.300 -0.010 0.000 1.250 1010 D CA 0.518 54.521 54.000 0.004 0.000 1.046 1010 D CB 0.627 41.422 40.800 -0.007 0.000 1.095 1010 D HN 0.078 nan 8.370 nan 0.000 0.555 1011 T N 0.006 114.547 114.554 -0.022 0.000 2.823 1011 T HA 0.509 4.859 4.350 -0.000 0.000 0.279 1011 T C -0.794 173.880 174.700 -0.044 0.000 0.998 1011 T CA -0.556 61.523 62.100 -0.035 0.000 0.994 1011 T CB 1.507 70.355 68.868 -0.034 0.000 0.960 1011 T HN 0.057 nan 8.240 nan 0.000 0.448 1012 V N 2.736 122.612 119.914 -0.063 0.000 2.735 1012 V HA 0.610 4.730 4.120 -0.000 0.000 0.310 1012 V C -0.885 175.147 176.094 -0.103 0.000 1.061 1012 V CA -0.858 61.399 62.300 -0.071 0.000 0.913 1012 V CB 1.892 33.675 31.823 -0.066 0.000 1.005 1012 V HN 0.965 nan 8.190 nan 0.000 0.428 1013 E N 5.909 126.057 120.200 -0.086 0.000 2.129 1013 E HA 0.509 4.859 4.350 -0.000 0.000 0.268 1013 E C -1.518 175.023 176.600 -0.098 0.000 0.900 1013 E CA -0.612 55.727 56.400 -0.100 0.000 0.755 1013 E CB 1.349 31.014 29.700 -0.058 0.000 1.117 1013 E HN 0.716 nan 8.360 nan 0.000 0.410 1014 L N 4.476 125.589 121.223 -0.184 0.000 2.275 1014 L HA 0.359 4.698 4.340 -0.000 0.000 0.288 1014 L C 0.564 177.460 176.870 0.044 0.000 1.046 1014 L CA -0.812 53.949 54.840 -0.131 0.000 0.805 1014 L CB 1.295 43.125 42.059 -0.382 0.000 1.193 1014 L HN 0.625 nan 8.230 nan 0.000 0.426 1015 T N -0.479 114.182 114.554 0.178 0.000 2.909 1015 T HA 0.459 4.809 4.350 -0.000 0.000 0.286 1015 T C -0.408 174.506 174.700 0.357 0.000 1.002 1015 T CA -0.669 61.562 62.100 0.220 0.000 1.074 1015 T CB 1.670 70.603 68.868 0.108 0.000 0.984 1015 T HN 0.672 nan 8.240 nan 0.000 0.495 1016 c N 3.234 121.997 118.600 0.273 0.000 2.607 1016 c HA 0.702 5.272 4.570 -0.000 0.000 0.350 1016 c C -0.583 173.547 174.090 0.066 0.000 1.101 1016 c CA -0.220 56.200 56.329 0.152 0.000 1.282 1016 c CB 0.327 42.887 42.510 0.083 0.000 1.825 1016 c HN 1.115 nan 8.230 nan 0.000 0.460 1017 T N 4.820 119.397 114.554 0.039 0.000 2.848 1017 T HA 0.732 5.082 4.350 -0.000 0.000 0.285 1017 T C 0.114 174.846 174.700 0.054 0.000 0.995 1017 T CA -0.154 61.944 62.100 -0.003 0.000 0.970 1017 T CB 1.642 70.498 68.868 -0.021 0.000 0.976 1017 T HN 1.083 nan 8.240 nan 0.000 0.441 1018 A N 1.756 124.636 122.820 0.099 0.000 2.257 1018 A HA 0.636 4.956 4.320 -0.000 0.000 0.289 1018 A C 1.442 179.060 177.584 0.056 0.000 1.095 1018 A CA -0.585 51.530 52.037 0.130 0.000 0.836 1018 A CB 0.291 19.455 19.000 0.273 0.000 1.111 1018 A HN 0.760 nan 8.150 nan 0.000 0.497 1019 S N -0.474 115.254 115.700 0.047 0.000 2.453 1019 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 1019 S C 0.850 175.464 174.600 0.023 0.000 1.005 1019 S CA 1.419 59.634 58.200 0.026 0.000 0.949 1019 S CB -0.265 62.947 63.200 0.020 0.000 0.774 1019 S HN 0.777 nan 8.310 nan 0.000 0.510 1020 Q N 0.289 120.110 119.800 0.036 0.000 2.433 1020 Q HA 0.427 4.767 4.340 -0.000 0.000 0.279 1020 Q C -1.467 174.551 176.000 0.030 0.000 1.105 1020 Q CA -1.020 54.801 55.803 0.029 0.000 0.815 1020 Q CB 1.123 29.880 28.738 0.033 0.000 1.403 1020 Q HN -0.057 nan 8.270 nan 0.000 0.435 1021 K N 1.963 122.373 120.400 0.016 0.000 2.278 1021 K HA 0.226 4.545 4.320 -0.000 0.000 0.237 1021 K C -0.572 176.048 176.600 0.032 0.000 1.229 1021 K CA 0.005 56.295 56.287 0.006 0.000 1.155 1021 K CB 0.037 32.535 32.500 -0.004 0.000 1.590 1021 K HN 0.353 nan 8.250 nan 0.000 0.290 1022 K N 0.614 121.055 120.400 0.068 0.000 2.551 1022 K HA 0.145 4.465 4.320 -0.000 0.000 0.269 1022 K C -1.249 175.480 176.600 0.215 0.000 0.949 1022 K CA -0.514 55.839 56.287 0.109 0.000 0.849 1022 K CB 2.372 34.925 32.500 0.089 0.000 1.411 1022 K HN 0.158 nan 8.250 nan 0.000 0.432 1023 S N 3.985 119.827 115.700 0.238 0.000 2.422 1023 S HA 0.375 4.845 4.470 -0.000 0.000 0.283 1023 S C 0.188 174.915 174.600 0.212 0.000 1.163 1023 S CA -0.662 57.757 58.200 0.365 0.000 1.054 1023 S CB -0.598 62.823 63.200 0.369 0.000 0.967 1023 S HN 0.442 nan 8.310 nan 0.000 0.499 1024 I N 1.724 122.377 120.570 0.138 0.000 3.436 1024 I HA 0.633 4.803 4.170 -0.000 0.000 0.300 1024 I C -0.407 175.569 176.117 -0.235 0.000 1.131 1024 I CA -1.557 59.716 61.300 -0.045 0.000 1.001 1024 I CB 1.187 39.169 38.000 -0.030 0.000 1.305 1024 I HN 0.307 nan 8.210 nan 0.000 0.494 1025 Q N 1.607 121.286 119.800 -0.202 0.000 2.296 1025 Q HA 0.447 4.787 4.340 -0.000 0.000 0.262 1025 Q C -1.239 174.577 176.000 -0.305 0.000 0.981 1025 Q CA 0.137 55.789 55.803 -0.251 0.000 0.905 1025 Q CB 0.661 29.301 28.738 -0.164 0.000 1.186 1025 Q HN 0.508 nan 8.270 nan 0.000 0.399 1026 F N 0.452 120.061 119.950 -0.569 0.000 2.629 1026 F HA 0.748 5.275 4.527 -0.000 0.000 0.316 1026 F C -1.502 174.112 175.800 -0.310 0.000 1.081 1026 F CA -1.061 56.612 58.000 -0.546 0.000 0.954 1026 F CB 1.535 39.998 39.000 -0.895 0.000 1.337 1026 F HN 0.576 nan 8.300 nan 0.000 0.474 1027 H N 0.031 118.904 119.070 -0.328 0.000 3.086 1027 H HA 0.377 4.933 4.556 -0.000 0.000 0.353 1027 H C -2.290 172.981 175.328 -0.094 0.000 1.134 1027 H CA -0.782 55.101 56.048 -0.276 0.000 1.248 1027 H CB 1.421 31.055 29.762 -0.212 0.000 1.878 1027 H HN 0.785 nan 8.280 nan 0.000 0.527 1028 W N 4.440 125.824 121.300 0.140 0.000 2.433 1028 W HA 0.506 5.165 4.660 -0.000 0.000 0.315 1028 W C -0.494 176.188 176.519 0.272 0.000 1.087 1028 W CA -0.455 57.019 57.345 0.215 0.000 1.205 1028 W CB 1.284 30.846 29.460 0.170 0.000 1.288 1028 W HN 0.333 nan 8.180 nan 0.000 0.504 1029 K N 2.225 122.903 120.400 0.464 0.000 2.400 1029 K HA 0.378 4.697 4.320 -0.000 0.000 0.246 1029 K C -0.163 176.650 176.600 0.354 0.000 0.995 1029 K CA -1.143 55.345 56.287 0.335 0.000 0.840 1029 K CB 1.539 34.140 32.500 0.168 0.000 1.293 1029 K HN 0.455 nan 8.250 nan 0.000 0.445 1030 N N -1.091 117.739 118.700 0.218 0.000 2.538 1030 N HA 0.038 4.778 4.740 -0.000 0.000 0.292 1030 N C 0.713 176.211 175.510 -0.020 0.000 1.262 1030 N CA -0.328 52.741 53.050 0.033 0.000 0.976 1030 N CB 0.224 38.680 38.487 -0.052 0.000 1.161 1030 N HN 0.512 nan 8.380 nan 0.000 0.598 1031 S N -1.110 114.526 115.700 -0.107 0.000 2.400 1031 S HA -0.137 4.332 4.470 -0.000 0.000 0.232 1031 S C 0.793 175.374 174.600 -0.032 0.000 1.025 1031 S CA 0.792 58.953 58.200 -0.065 0.000 0.993 1031 S CB -0.601 62.547 63.200 -0.088 0.000 0.808 1031 S HN 0.621 nan 8.310 nan 0.000 0.478 1032 N N 1.197 119.880 118.700 -0.027 0.000 2.313 1032 N HA 0.109 4.849 4.740 -0.000 0.000 0.207 1032 N C -0.212 175.297 175.510 -0.001 0.000 1.141 1032 N CA 0.232 53.275 53.050 -0.013 0.000 0.830 1032 N CB 0.145 38.625 38.487 -0.012 0.000 1.008 1032 N HN 0.321 nan 8.380 nan 0.000 0.481 1033 Q N -0.635 119.170 119.800 0.008 0.000 2.460 1033 Q HA -0.175 4.165 4.340 -0.000 0.000 0.248 1033 Q C -0.220 175.792 176.000 0.021 0.000 0.847 1033 Q CA 0.735 56.545 55.803 0.011 0.000 1.214 1033 Q CB -1.711 27.022 28.738 -0.009 0.000 1.523 1033 Q HN 0.361 nan 8.270 nan 0.000 0.602 1034 I N 1.622 122.217 120.570 0.042 0.000 2.533 1034 I HA 0.030 4.200 4.170 -0.000 0.000 0.284 1034 I C 1.060 177.243 176.117 0.109 0.000 1.109 1034 I CA 0.228 61.565 61.300 0.060 0.000 1.412 1034 I CB 0.239 38.278 38.000 0.064 0.000 1.396 1034 I HN -0.084 nan 8.210 nan 0.000 0.543 1035 K N 6.160 126.621 120.400 0.102 0.000 2.416 1035 K HA 0.134 4.454 4.320 -0.000 0.000 0.283 1035 K C 0.869 177.608 176.600 0.231 0.000 1.037 1035 K CA -0.111 56.295 56.287 0.198 0.000 0.995 1035 K CB 1.144 33.751 32.500 0.180 0.000 0.938 1035 K HN 0.411 nan 8.250 nan 0.000 0.475 1036 I N 2.525 123.266 120.570 0.284 0.000 2.685 1036 I HA 0.165 4.334 4.170 -0.000 0.000 0.251 1036 I C 0.606 176.797 176.117 0.124 0.000 1.102 1036 I CA 0.712 62.133 61.300 0.201 0.000 1.442 1036 I CB -0.576 37.559 38.000 0.225 0.000 1.194 1036 I HN 0.588 nan 8.210 nan 0.000 0.448 1037 L N -0.766 120.504 121.223 0.079 0.000 2.731 1037 L HA 0.645 4.985 4.340 -0.000 0.000 0.256 1037 L C -1.297 175.291 176.870 -0.470 0.000 0.947 1037 L CA -0.299 54.488 54.840 -0.087 0.000 0.914 1037 L CB 1.836 43.923 42.059 0.047 0.000 1.470 1037 L HN 0.217 nan 8.230 nan 0.000 0.421 1038 G N 1.508 109.887 108.800 -0.702 0.000 2.489 1038 G HA2 0.404 4.364 3.960 -0.000 0.000 0.305 1038 G HA3 0.404 4.364 3.960 -0.000 0.000 0.305 1038 G C -2.151 172.198 174.900 -0.919 0.000 1.311 1038 G CA -0.281 44.060 45.100 -1.266 0.000 0.813 1038 G HN 0.975 nan 8.290 nan 0.000 0.480 1039 N N -0.271 117.777 118.700 -1.085 0.000 2.335 1039 N HA 0.555 5.295 4.740 -0.000 0.000 0.304 1039 N C -1.225 174.138 175.510 -0.244 0.000 1.135 1039 N CA -0.743 51.990 53.050 -0.529 0.000 0.817 1039 N CB 2.176 40.235 38.487 -0.713 0.000 1.294 1039 N HN 0.314 nan 8.380 nan 0.000 0.497 1040 Q N 0.617 120.408 119.800 -0.016 0.000 2.401 1040 Q HA 0.405 4.744 4.340 -0.000 0.000 0.260 1040 Q C 0.806 176.868 176.000 0.102 0.000 1.034 1040 Q CA -0.126 55.706 55.803 0.048 0.000 0.737 1040 Q CB 1.127 29.933 28.738 0.113 0.000 1.227 1040 Q HN 1.032 nan 8.270 nan 0.000 0.488 1041 G N 2.583 111.399 108.800 0.026 0.000 2.634 1041 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.318 1041 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.318 1041 G C 0.665 175.581 174.900 0.025 0.000 1.207 1041 G CA 0.665 45.770 45.100 0.008 0.000 0.987 1041 G HN 0.506 nan 8.290 nan 0.000 0.547 1042 S N 0.805 116.429 115.700 -0.127 0.000 2.557 1042 S HA 0.524 4.994 4.470 -0.000 0.000 0.223 1042 S C -0.110 174.445 174.600 -0.076 0.000 0.969 1042 S CA -0.005 58.144 58.200 -0.086 0.000 0.927 1042 S CB 0.066 63.092 63.200 -0.290 0.000 0.806 1042 S HN 0.353 nan 8.310 nan 0.000 0.489 1043 F N 1.118 121.226 119.950 0.263 0.000 2.458 1043 F HA 0.574 5.101 4.527 -0.000 0.000 0.330 1043 F C -0.115 175.861 175.800 0.293 0.000 1.082 1043 F CA -1.735 56.397 58.000 0.220 0.000 0.995 1043 F CB 0.670 39.739 39.000 0.115 0.000 1.170 1043 F HN -0.069 nan 8.300 nan 0.000 0.478 1044 L N 2.341 123.860 121.223 0.495 0.000 2.326 1044 L HA 0.592 4.932 4.340 -0.000 0.000 0.278 1044 L C 0.176 177.163 176.870 0.195 0.000 1.092 1044 L CA 0.127 55.203 54.840 0.394 0.000 0.810 1044 L CB 0.988 43.268 42.059 0.368 0.000 1.153 1044 L HN 0.794 nan 8.230 nan 0.000 0.439 1045 T N 1.523 116.124 114.554 0.079 0.000 2.912 1045 T HA 0.622 4.972 4.350 -0.000 0.000 0.288 1045 T C -0.543 174.161 174.700 0.006 0.000 1.030 1045 T CA -0.951 61.167 62.100 0.030 0.000 1.020 1045 T CB 1.422 70.296 68.868 0.010 0.000 1.056 1045 T HN 0.617 nan 8.240 nan 0.000 0.480 1046 K N 1.095 121.514 120.400 0.032 0.000 2.378 1046 K HA 0.624 4.944 4.320 -0.000 0.000 0.252 1046 K C 0.388 177.026 176.600 0.063 0.000 0.931 1046 K CA -1.043 55.268 56.287 0.040 0.000 0.794 1046 K CB 2.323 34.849 32.500 0.042 0.000 1.181 1046 K HN 0.874 nan 8.250 nan 0.000 0.425 1047 G N 1.340 110.195 108.800 0.092 0.000 2.563 1047 G HA2 0.246 4.206 3.960 -0.000 0.000 0.283 1047 G HA3 0.246 4.206 3.960 -0.000 0.000 0.283 1047 G C -2.117 172.826 174.900 0.071 0.000 1.309 1047 G CA -1.194 43.968 45.100 0.104 0.000 1.022 1047 G HN 0.323 nan 8.290 nan 0.000 0.501 1048 P HA 0.152 nan 4.420 nan 0.000 0.243 1048 P C 0.189 177.519 177.300 0.049 0.000 1.668 1048 P CA -0.240 62.887 63.100 0.045 0.000 0.898 1048 P CB 0.167 31.888 31.700 0.034 0.000 1.637 1049 S N -0.140 115.598 115.700 0.062 0.000 2.646 1049 S HA 0.261 4.731 4.470 -0.000 0.000 0.276 1049 S C 1.206 175.839 174.600 0.055 0.000 1.222 1049 S CA -0.570 57.672 58.200 0.070 0.000 1.014 1049 S CB 1.026 64.287 63.200 0.101 0.000 0.991 1049 S HN -0.061 nan 8.310 nan 0.000 0.533 1050 K N 0.901 121.335 120.400 0.056 0.000 2.442 1050 K HA 0.036 4.356 4.320 -0.000 0.000 0.198 1050 K C 0.935 177.559 176.600 0.041 0.000 1.042 1050 K CA 0.584 56.897 56.287 0.043 0.000 0.958 1050 K CB -0.336 32.189 32.500 0.041 0.000 0.766 1050 K HN 0.452 nan 8.250 nan 0.000 0.474 1051 L N 1.068 122.322 121.223 0.050 0.000 2.509 1051 L HA -0.049 4.291 4.340 -0.000 0.000 0.222 1051 L C 1.781 178.661 176.870 0.016 0.000 1.123 1051 L CA 0.759 55.615 54.840 0.028 0.000 0.856 1051 L CB -0.843 41.229 42.059 0.022 0.000 0.985 1051 L HN 0.229 nan 8.230 nan 0.000 0.456 1052 N N 1.316 120.032 118.700 0.028 0.000 2.103 1052 N HA -0.300 4.440 4.740 -0.000 0.000 0.200 1052 N C 1.188 176.707 175.510 0.015 0.000 1.016 1052 N CA 2.395 55.460 53.050 0.025 0.000 0.890 1052 N CB -0.086 38.418 38.487 0.028 0.000 1.075 1052 N HN 0.534 nan 8.380 nan 0.000 0.506 1053 D N -0.640 119.768 120.400 0.012 0.000 2.378 1053 D HA -0.087 4.553 4.640 -0.000 0.000 0.227 1053 D C 1.071 177.371 176.300 0.001 0.000 1.012 1053 D CA 0.673 54.677 54.000 0.008 0.000 0.905 1053 D CB -0.325 40.480 40.800 0.007 0.000 0.895 1053 D HN 0.414 nan 8.370 nan 0.000 0.532 1054 R N -0.599 119.898 120.500 -0.005 0.000 2.509 1054 R HA 0.438 4.778 4.340 -0.000 0.000 0.297 1054 R C 0.109 176.389 176.300 -0.033 0.000 0.951 1054 R CA -0.116 55.974 56.100 -0.016 0.000 1.103 1054 R CB 1.333 31.623 30.300 -0.016 0.000 1.283 1054 R HN 0.079 nan 8.270 nan 0.000 0.534 1055 A N 0.888 123.690 122.820 -0.029 0.000 2.312 1055 A HA 0.570 4.890 4.320 -0.000 0.000 0.328 1055 A C -0.928 176.645 177.584 -0.017 0.000 1.158 1055 A CA -0.246 51.760 52.037 -0.051 0.000 0.821 1055 A CB 1.137 20.105 19.000 -0.053 0.000 1.170 1055 A HN 0.039 nan 8.150 nan 0.000 0.490 1056 D N -0.834 119.554 120.400 -0.020 0.000 2.692 1056 D HA 0.606 5.246 4.640 -0.000 0.000 0.290 1056 D C -0.502 175.845 176.300 0.078 0.000 1.281 1056 D CA 0.028 54.051 54.000 0.038 0.000 0.804 1056 D CB 1.979 42.788 40.800 0.016 0.000 1.331 1056 D HN 0.507 nan 8.370 nan 0.000 0.432 1057 S N -0.560 115.244 115.700 0.174 0.000 2.874 1057 S HA 0.704 5.174 4.470 -0.000 0.000 0.318 1057 S C -1.118 173.558 174.600 0.126 0.000 1.109 1057 S CA -0.574 57.787 58.200 0.268 0.000 0.878 1057 S CB 1.120 64.739 63.200 0.699 0.000 1.307 1057 S HN 0.375 nan 8.310 nan 0.000 0.592 1058 R N 0.638 121.210 120.500 0.120 0.000 2.487 1058 R HA 0.394 4.734 4.340 -0.000 0.000 0.288 1058 R C 0.374 176.471 176.300 -0.339 0.000 1.394 1058 R CA -0.332 55.721 56.100 -0.078 0.000 1.155 1058 R CB 0.209 30.487 30.300 -0.037 0.000 1.156 1058 R HN 0.580 nan 8.270 nan 0.000 0.553 1059 R N 0.195 120.268 120.500 -0.711 0.000 2.189 1059 R HA -0.085 4.255 4.340 -0.000 0.000 0.223 1059 R C 1.654 177.550 176.300 -0.673 0.000 1.092 1059 R CA 1.409 56.632 56.100 -1.461 0.000 0.989 1059 R CB 0.006 29.499 30.300 -1.345 0.000 0.876 1059 R HN 0.499 nan 8.270 nan 0.000 0.457 1060 S N 0.326 115.810 115.700 -0.360 0.000 2.595 1060 S HA 0.015 4.485 4.470 -0.000 0.000 0.235 1060 S C 1.588 176.115 174.600 -0.121 0.000 0.974 1060 S CA 0.677 58.764 58.200 -0.188 0.000 0.942 1060 S CB -0.100 63.020 63.200 -0.135 0.000 0.766 1060 S HN 0.302 nan 8.310 nan 0.000 0.536 1061 L N -1.593 119.558 121.223 -0.120 0.000 2.672 1061 L HA 0.292 4.631 4.340 -0.000 0.000 0.236 1061 L C 1.805 178.674 176.870 -0.001 0.000 1.092 1061 L CA -0.168 54.638 54.840 -0.057 0.000 0.887 1061 L CB -0.187 41.837 42.059 -0.058 0.000 1.168 1061 L HN 0.298 nan 8.230 nan 0.000 0.502 1062 W N 1.613 122.834 121.300 -0.132 0.000 2.342 1062 W HA -0.184 4.476 4.660 -0.000 0.000 0.297 1062 W C 1.845 178.335 176.519 -0.048 0.000 1.213 1062 W CA 0.912 58.210 57.345 -0.079 0.000 1.251 1062 W CB -1.063 28.542 29.460 0.241 0.000 1.136 1062 W HN 0.276 nan 8.180 nan 0.000 0.526 1063 D N -0.970 119.547 120.400 0.195 0.000 2.310 1063 D HA -0.145 4.495 4.640 -0.000 0.000 0.212 1063 D C 1.671 177.992 176.300 0.034 0.000 0.965 1063 D CA 0.933 55.002 54.000 0.115 0.000 0.879 1063 D CB -0.335 40.505 40.800 0.067 0.000 0.921 1063 D HN 0.024 nan 8.370 nan 0.000 0.510 1064 Q N -0.447 119.332 119.800 -0.034 0.000 2.246 1064 Q HA 0.296 4.636 4.340 -0.000 0.000 0.202 1064 Q C 0.905 176.813 176.000 -0.152 0.000 0.883 1064 Q CA 0.120 55.878 55.803 -0.076 0.000 0.952 1064 Q CB 0.368 29.057 28.738 -0.081 0.000 1.078 1064 Q HN 0.230 nan 8.270 nan 0.000 0.493 1065 G N 1.078 109.738 108.800 -0.233 0.000 2.198 1065 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 1065 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 1065 G C -0.139 174.286 174.900 -0.791 0.000 1.042 1065 G CA 0.386 45.265 45.100 -0.368 0.000 0.791 1065 G HN 0.399 nan 8.290 nan 0.000 0.502 1066 N N -0.853 117.194 118.700 -1.087 0.000 2.346 1066 N HA 0.727 5.467 4.740 -0.000 0.000 0.289 1066 N C -0.679 174.240 175.510 -0.984 0.000 1.027 1066 N CA -0.857 51.692 53.050 -0.834 0.000 0.864 1066 N CB 0.807 39.096 38.487 -0.328 0.000 1.370 1066 N HN 0.088 nan 8.380 nan 0.000 0.481 1067 F N 3.537 123.370 119.950 -0.194 0.000 2.622 1067 F HA 0.389 4.915 4.527 -0.000 0.000 0.338 1067 F C -2.204 173.579 175.800 -0.028 0.000 1.334 1067 F CA -1.650 56.042 58.000 -0.512 0.000 1.179 1067 F CB 1.132 39.161 39.000 -1.618 0.000 1.471 1067 F HN 0.200 nan 8.300 nan 0.000 0.576 1068 P HA 0.097 nan 4.420 nan 0.000 0.278 1068 P C -0.480 176.861 177.300 0.068 0.000 1.238 1068 P CA -0.264 62.958 63.100 0.204 0.000 0.794 1068 P CB 2.180 33.925 31.700 0.074 0.000 0.955 1069 L N 4.430 125.403 121.223 -0.417 0.000 2.259 1069 L HA 0.392 4.732 4.340 -0.000 0.000 0.288 1069 L C -0.229 176.375 176.870 -0.445 0.000 1.051 1069 L CA -0.765 53.614 54.840 -0.769 0.000 0.824 1069 L CB -0.115 40.876 42.059 -1.780 0.000 1.206 1069 L HN 0.291 nan 8.230 nan 0.000 0.429 1070 I N 5.987 126.413 120.570 -0.239 0.000 2.315 1070 I HA 0.314 4.484 4.170 -0.000 0.000 0.291 1070 I C -0.256 175.759 176.117 -0.170 0.000 1.006 1070 I CA -0.288 60.911 61.300 -0.169 0.000 1.265 1070 I CB 1.496 39.446 38.000 -0.084 0.000 1.387 1070 I HN 0.461 nan 8.210 nan 0.000 0.475 1071 I N 7.278 127.745 120.570 -0.172 0.000 2.382 1071 I HA 0.293 4.463 4.170 -0.000 0.000 0.286 1071 I C -0.120 175.945 176.117 -0.086 0.000 1.002 1071 I CA -0.709 60.506 61.300 -0.141 0.000 1.135 1071 I CB 1.325 39.214 38.000 -0.186 0.000 1.288 1071 I HN 0.563 nan 8.210 nan 0.000 0.448 1072 K N 4.803 125.168 120.400 -0.058 0.000 2.106 1072 K HA 0.367 4.687 4.320 -0.000 0.000 0.246 1072 K C 0.391 176.977 176.600 -0.023 0.000 0.987 1072 K CA -0.743 55.522 56.287 -0.036 0.000 0.904 1072 K CB 0.863 33.346 32.500 -0.028 0.000 1.071 1072 K HN 0.661 nan 8.250 nan 0.000 0.453 1073 N N 1.076 119.769 118.700 -0.012 0.000 2.705 1073 N HA -0.165 4.575 4.740 -0.000 0.000 0.255 1073 N C -0.867 174.645 175.510 0.002 0.000 1.008 1073 N CA -0.225 52.825 53.050 -0.000 0.000 0.742 1073 N CB -0.329 38.159 38.487 0.001 0.000 0.906 1073 N HN 0.432 nan 8.380 nan 0.000 0.541 1074 L N 1.290 122.514 121.223 0.002 0.000 2.593 1074 L HA 0.000 4.340 4.340 -0.000 0.000 0.287 1074 L C 0.936 177.816 176.870 0.017 0.000 1.243 1074 L CA 1.463 56.306 54.840 0.005 0.000 0.890 1074 L CB 0.208 42.273 42.059 0.010 0.000 1.134 1074 L HN 0.225 nan 8.230 nan 0.000 0.502 1075 K N 3.189 123.597 120.400 0.014 0.000 2.221 1075 K HA 0.344 4.664 4.320 -0.000 0.000 0.243 1075 K C 1.055 177.658 176.600 0.005 0.000 0.968 1075 K CA -0.974 55.321 56.287 0.014 0.000 0.846 1075 K CB 1.527 34.035 32.500 0.013 0.000 1.141 1075 K HN 0.168 nan 8.250 nan 0.000 0.434 1076 I N 1.924 122.492 120.570 -0.004 0.000 2.264 1076 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 1076 I C 2.284 178.380 176.117 -0.035 0.000 1.111 1076 I CA 1.554 62.833 61.300 -0.034 0.000 1.382 1076 I CB -0.326 37.654 38.000 -0.032 0.000 1.060 1076 I HN 0.701 nan 8.210 nan 0.000 0.418 1077 E N 0.029 120.222 120.200 -0.012 0.000 2.472 1077 E HA -0.211 4.138 4.350 -0.000 0.000 0.200 1077 E C 0.806 177.415 176.600 0.015 0.000 1.046 1077 E CA 0.992 57.389 56.400 -0.005 0.000 0.871 1077 E CB -0.518 29.183 29.700 0.002 0.000 0.806 1077 E HN 0.476 nan 8.360 nan 0.000 0.533 1078 D N 1.407 121.825 120.400 0.031 0.000 2.350 1078 D HA -0.015 4.624 4.640 -0.000 0.000 0.216 1078 D C 0.103 176.475 176.300 0.119 0.000 0.968 1078 D CA 0.407 54.461 54.000 0.090 0.000 0.894 1078 D CB -0.051 40.791 40.800 0.070 0.000 0.909 1078 D HN 0.005 nan 8.370 nan 0.000 0.520 1079 S N 1.196 116.911 115.700 0.025 0.000 2.525 1079 S HA 0.208 4.678 4.470 -0.000 0.000 0.285 1079 S C 0.029 174.600 174.600 -0.048 0.000 1.283 1079 S CA 0.174 58.367 58.200 -0.011 0.000 1.072 1079 S CB 0.838 63.982 63.200 -0.093 0.000 0.867 1079 S HN 0.177 nan 8.310 nan 0.000 0.492 1080 D N 0.066 120.412 120.400 -0.091 0.000 2.808 1080 D HA 0.193 4.833 4.640 -0.000 0.000 0.294 1080 D C -1.282 174.837 176.300 -0.302 0.000 1.278 1080 D CA -0.367 53.474 54.000 -0.265 0.000 0.756 1080 D CB 1.036 41.539 40.800 -0.496 0.000 1.271 1080 D HN 0.348 nan 8.370 nan 0.000 0.425 1081 T N 1.623 115.994 114.554 -0.304 0.000 2.767 1081 T HA 0.515 4.864 4.350 -0.000 0.000 0.288 1081 T C -0.703 173.828 174.700 -0.281 0.000 0.963 1081 T CA -0.075 61.923 62.100 -0.170 0.000 1.019 1081 T CB 0.068 68.900 68.868 -0.059 0.000 0.923 1081 T HN 0.111 nan 8.240 nan 0.000 0.468 1082 Y N 2.243 122.642 120.300 0.165 0.000 2.377 1082 Y HA 0.610 5.160 4.550 -0.000 0.000 0.339 1082 Y C -0.040 176.058 175.900 0.331 0.000 1.011 1082 Y CA -1.192 57.077 58.100 0.281 0.000 1.093 1082 Y CB 1.105 39.763 38.460 0.329 0.000 1.201 1082 Y HN 0.441 nan 8.280 nan 0.000 0.455 1083 I N 2.748 123.575 120.570 0.428 0.000 2.389 1083 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 1083 I C -0.854 175.230 176.117 -0.055 0.000 0.999 1083 I CA -0.431 60.964 61.300 0.158 0.000 1.129 1083 I CB 1.499 39.545 38.000 0.077 0.000 1.288 1083 I HN 0.595 nan 8.210 nan 0.000 0.444 1084 c N 6.688 124.994 118.600 -0.490 0.000 2.265 1084 c HA 0.451 5.021 4.570 -0.000 0.000 0.332 1084 c C 0.093 173.950 174.090 -0.389 0.000 1.248 1084 c CA -0.365 55.429 56.329 -0.892 0.000 1.727 1084 c CB -0.651 40.929 42.510 -1.550 0.000 2.348 1084 c HN 0.761 nan 8.230 nan 0.000 0.519 1085 E N 4.048 124.095 120.200 -0.254 0.000 2.109 1085 E HA 0.540 4.890 4.350 -0.000 0.000 0.278 1085 E C -0.898 175.615 176.600 -0.145 0.000 0.954 1085 E CA -0.280 56.031 56.400 -0.149 0.000 0.779 1085 E CB 1.885 31.529 29.700 -0.093 0.000 1.093 1085 E HN 0.507 nan 8.360 nan 0.000 0.401 1086 V N 3.622 123.458 119.914 -0.129 0.000 2.817 1086 V HA 0.083 4.203 4.120 -0.000 0.000 0.303 1086 V C -0.816 175.230 176.094 -0.081 0.000 1.151 1086 V CA -0.509 61.715 62.300 -0.127 0.000 0.929 1086 V CB 1.425 33.161 31.823 -0.146 0.000 1.030 1086 V HN 0.938 nan 8.190 nan 0.000 0.427 1087 E N 3.936 124.091 120.200 -0.075 0.000 2.238 1087 E HA -0.307 4.043 4.350 -0.000 0.000 0.219 1087 E C 0.324 176.900 176.600 -0.040 0.000 1.275 1087 E CA 1.101 57.474 56.400 -0.046 0.000 0.714 1087 E CB -1.797 27.890 29.700 -0.022 0.000 1.154 1087 E HN 1.111 nan 8.360 nan 0.000 0.363 1088 D N -0.876 119.495 120.400 -0.048 0.000 3.077 1088 D HA -0.211 4.429 4.640 -0.000 0.000 0.217 1088 D C -0.474 175.803 176.300 -0.038 0.000 1.162 1088 D CA 2.176 56.152 54.000 -0.041 0.000 0.943 1088 D CB -0.466 40.315 40.800 -0.032 0.000 1.122 1088 D HN 0.763 nan 8.370 nan 0.000 0.413 1089 Q N -0.299 119.475 119.800 -0.044 0.000 2.248 1089 Q HA 0.600 4.940 4.340 -0.000 0.000 0.263 1089 Q C -0.252 175.714 176.000 -0.056 0.000 1.007 1089 Q CA -0.694 55.085 55.803 -0.040 0.000 0.877 1089 Q CB 1.730 30.448 28.738 -0.033 0.000 1.315 1089 Q HN 0.004 nan 8.270 nan 0.000 0.454 1090 K N 1.762 122.133 120.400 -0.047 0.000 2.616 1090 K HA 0.262 4.582 4.320 -0.000 0.000 0.241 1090 K C -1.325 175.248 176.600 -0.045 0.000 0.961 1090 K CA -0.252 56.002 56.287 -0.056 0.000 0.942 1090 K CB 1.558 34.036 32.500 -0.037 0.000 1.153 1090 K HN 0.455 nan 8.250 nan 0.000 0.452 1091 E N 2.142 122.297 120.200 -0.074 0.000 2.130 1091 E HA 0.106 4.455 4.350 -0.000 0.000 0.284 1091 E C -0.877 175.722 176.600 -0.000 0.000 1.018 1091 E CA -0.259 56.118 56.400 -0.039 0.000 0.817 1091 E CB 1.444 31.111 29.700 -0.055 0.000 1.078 1091 E HN 0.339 nan 8.360 nan 0.000 0.396 1092 E N 2.249 122.481 120.200 0.053 0.000 2.204 1092 E HA 0.496 4.846 4.350 -0.000 0.000 0.276 1092 E C -1.593 175.098 176.600 0.151 0.000 0.974 1092 E CA -0.786 55.675 56.400 0.102 0.000 0.815 1092 E CB 1.840 31.580 29.700 0.067 0.000 1.119 1092 E HN 0.195 nan 8.360 nan 0.000 0.393 1093 V N 4.036 124.082 119.914 0.220 0.000 2.777 1093 V HA 0.204 4.324 4.120 -0.000 0.000 0.306 1093 V C -1.295 174.924 176.094 0.208 0.000 1.112 1093 V CA -0.540 61.891 62.300 0.219 0.000 0.917 1093 V CB 1.959 33.950 31.823 0.279 0.000 1.018 1093 V HN 0.759 nan 8.190 nan 0.000 0.426 1094 Q N 4.450 124.335 119.800 0.141 0.000 2.274 1094 Q HA 0.531 4.871 4.340 -0.000 0.000 0.256 1094 Q C -1.330 174.750 176.000 0.132 0.000 0.927 1094 Q CA -0.613 55.255 55.803 0.109 0.000 0.939 1094 Q CB 1.652 30.432 28.738 0.070 0.000 1.201 1094 Q HN 0.736 nan 8.270 nan 0.000 0.426 1095 L N 5.224 126.539 121.223 0.153 0.000 2.296 1095 L HA 0.419 4.759 4.340 -0.000 0.000 0.286 1095 L C -1.811 175.088 176.870 0.050 0.000 1.023 1095 L CA -0.492 54.431 54.840 0.140 0.000 0.812 1095 L CB 1.221 43.427 42.059 0.245 0.000 1.223 1095 L HN 0.555 nan 8.230 nan 0.000 0.421 1096 L N 6.689 127.917 121.223 0.008 0.000 2.325 1096 L HA 0.530 4.870 4.340 -0.000 0.000 0.281 1096 L C -0.623 176.095 176.870 -0.253 0.000 1.004 1096 L CA -0.443 54.302 54.840 -0.158 0.000 0.823 1096 L CB 1.738 43.737 42.059 -0.099 0.000 1.236 1096 L HN 0.341 nan 8.230 nan 0.000 0.415 1097 V N 4.845 124.540 119.914 -0.364 0.000 2.370 1097 V HA 0.501 4.621 4.120 -0.000 0.000 0.283 1097 V C -0.269 175.597 176.094 -0.380 0.000 1.023 1097 V CA -0.483 61.683 62.300 -0.223 0.000 0.857 1097 V CB 1.285 33.061 31.823 -0.079 0.000 0.985 1097 V HN 0.400 nan 8.190 nan 0.000 0.443 1098 F N 2.093 122.142 119.950 0.164 0.000 2.523 1098 F HA 0.870 5.397 4.527 -0.000 0.000 0.329 1098 F C 0.765 176.702 175.800 0.229 0.000 1.061 1098 F CA -0.647 57.463 58.000 0.182 0.000 0.967 1098 F CB 2.190 41.333 39.000 0.238 0.000 1.218 1098 F HN 0.557 nan 8.300 nan 0.000 0.480 1099 G N 1.330 110.270 108.800 0.234 0.000 2.591 1099 G HA2 0.668 4.627 3.960 -0.000 0.000 0.306 1099 G HA3 0.668 4.627 3.960 -0.000 0.000 0.306 1099 G C -2.359 172.383 174.900 -0.263 0.000 1.334 1099 G CA -0.675 44.452 45.100 0.045 0.000 0.981 1099 G HN 0.676 nan 8.290 nan 0.000 0.491 1100 L N 1.991 122.914 121.223 -0.499 0.000 2.406 1100 L HA 0.757 5.097 4.340 -0.000 0.000 0.272 1100 L C 0.034 176.758 176.870 -0.243 0.000 0.980 1100 L CA -0.462 54.080 54.840 -0.498 0.000 0.831 1100 L CB 2.270 43.780 42.059 -0.915 0.000 1.253 1100 L HN 0.801 nan 8.230 nan 0.000 0.406 1101 T N 1.422 115.882 114.554 -0.157 0.000 2.916 1101 T HA 0.840 5.190 4.350 -0.000 0.000 0.292 1101 T C -0.362 174.273 174.700 -0.110 0.000 1.055 1101 T CA -0.664 61.376 62.100 -0.100 0.000 1.009 1101 T CB 1.887 70.717 68.868 -0.063 0.000 1.118 1101 T HN 0.668 nan 8.240 nan 0.000 0.497 1102 A N 1.822 124.580 122.820 -0.104 0.000 2.289 1102 A HA 0.489 4.808 4.320 -0.000 0.000 0.298 1102 A C 1.074 178.604 177.584 -0.089 0.000 1.208 1102 A CA -0.807 51.156 52.037 -0.123 0.000 0.845 1102 A CB -0.162 18.748 19.000 -0.151 0.000 1.125 1102 A HN 0.851 nan 8.150 nan 0.000 0.517 1103 N N 0.957 119.606 118.700 -0.085 0.000 2.137 1103 N HA -0.106 4.634 4.740 -0.000 0.000 0.190 1103 N C 0.520 175.999 175.510 -0.051 0.000 1.017 1103 N CA 1.799 54.813 53.050 -0.061 0.000 0.859 1103 N CB -0.157 38.296 38.487 -0.056 0.000 1.002 1103 N HN 0.719 nan 8.380 nan 0.000 0.428 1104 S N -0.558 115.107 115.700 -0.057 0.000 2.513 1104 S HA 0.315 4.785 4.470 -0.000 0.000 0.299 1104 S C -0.693 173.883 174.600 -0.040 0.000 1.087 1104 S CA -1.281 56.894 58.200 -0.042 0.000 1.012 1104 S CB 2.510 65.688 63.200 -0.036 0.000 1.044 1104 S HN 0.180 nan 8.310 nan 0.000 0.485 1105 D N 1.641 122.028 120.400 -0.022 0.000 2.631 1105 D HA -0.094 4.545 4.640 -0.000 0.000 0.225 1105 D C 1.734 178.043 176.300 0.015 0.000 1.189 1105 D CA 1.270 55.267 54.000 -0.005 0.000 0.871 1105 D CB 0.683 41.482 40.800 -0.002 0.000 1.224 1105 D HN 0.733 nan 8.370 nan 0.000 0.510 1106 T N 0.893 115.473 114.554 0.044 0.000 2.759 1106 T HA -0.255 4.095 4.350 -0.000 0.000 0.269 1106 T C 0.947 175.711 174.700 0.107 0.000 1.042 1106 T CA 1.172 63.307 62.100 0.060 0.000 1.140 1106 T CB -0.517 68.412 68.868 0.102 0.000 0.864 1106 T HN 0.467 nan 8.240 nan 0.000 0.455 1107 H N 1.502 120.565 119.070 -0.012 0.000 3.160 1107 H HA 0.594 5.150 4.556 -0.000 0.000 0.257 1107 H C -0.217 175.110 175.328 -0.001 0.000 1.140 1107 H CA -0.370 55.679 56.048 0.002 0.000 1.492 1107 H CB -0.448 29.317 29.762 0.005 0.000 1.529 1107 H HN 0.384 nan 8.280 nan 0.000 0.490 1108 L N 2.808 124.055 121.223 0.040 0.000 2.327 1108 L HA 0.372 4.712 4.340 -0.000 0.000 0.258 1108 L C -0.730 176.157 176.870 0.027 0.000 1.024 1108 L CA -1.296 53.561 54.840 0.029 0.000 0.825 1108 L CB 1.621 43.686 42.059 0.009 0.000 1.386 1108 L HN 0.253 nan 8.230 nan 0.000 0.417 1109 L N 0.648 121.887 121.223 0.026 0.000 2.399 1109 L HA 0.358 4.697 4.340 -0.000 0.000 0.265 1109 L C 0.109 177.012 176.870 0.054 0.000 1.089 1109 L CA -0.062 54.798 54.840 0.033 0.000 0.802 1109 L CB 0.974 43.030 42.059 -0.006 0.000 1.180 1109 L HN 0.492 nan 8.230 nan 0.000 0.454 1110 Q N 0.927 120.786 119.800 0.098 0.000 2.349 1110 Q HA 0.327 4.667 4.340 -0.000 0.000 0.287 1110 Q C 1.021 177.067 176.000 0.077 0.000 1.044 1110 Q CA 0.917 56.792 55.803 0.119 0.000 0.918 1110 Q CB 0.200 29.068 28.738 0.216 0.000 1.242 1110 Q HN 0.910 nan 8.270 nan 0.000 0.405 1111 G N 1.449 110.291 108.800 0.070 0.000 2.205 1111 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.261 1111 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.261 1111 G C 0.107 175.026 174.900 0.031 0.000 0.980 1111 G CA 0.169 45.297 45.100 0.048 0.000 0.632 1111 G HN 0.563 nan 8.290 nan 0.000 0.533 1112 Q N 0.418 120.235 119.800 0.029 0.000 2.256 1112 Q HA 0.617 4.957 4.340 -0.000 0.000 0.232 1112 Q C 0.104 176.114 176.000 0.016 0.000 0.965 1112 Q CA -0.086 55.726 55.803 0.015 0.000 0.908 1112 Q CB 1.097 29.839 28.738 0.007 0.000 1.209 1112 Q HN 0.319 nan 8.270 nan 0.000 0.489 1113 S N 0.822 116.523 115.700 0.002 0.000 2.616 1113 S HA 0.510 4.980 4.470 -0.000 0.000 0.277 1113 S C -0.904 173.675 174.600 -0.035 0.000 1.234 1113 S CA -0.697 57.500 58.200 -0.006 0.000 1.028 1113 S CB 0.819 64.014 63.200 -0.009 0.000 0.988 1113 S HN 0.395 nan 8.310 nan 0.000 0.522 1114 L N 2.040 123.227 121.223 -0.059 0.000 2.362 1114 L HA 0.650 4.990 4.340 -0.000 0.000 0.275 1114 L C -0.822 175.971 176.870 -0.130 0.000 0.998 1114 L CA 0.146 54.903 54.840 -0.139 0.000 0.820 1114 L CB 1.843 43.739 42.059 -0.272 0.000 1.270 1114 L HN 0.636 nan 8.230 nan 0.000 0.415 1115 T N 6.096 120.573 114.554 -0.128 0.000 2.841 1115 T HA 0.620 4.970 4.350 -0.000 0.000 0.285 1115 T C -0.604 174.021 174.700 -0.125 0.000 0.991 1115 T CA -0.311 61.727 62.100 -0.103 0.000 0.966 1115 T CB 1.021 69.850 68.868 -0.066 0.000 0.962 1115 T HN 0.462 nan 8.240 nan 0.000 0.438 1116 L N 2.859 124.010 121.223 -0.120 0.000 2.307 1116 L HA 0.608 4.948 4.340 -0.000 0.000 0.284 1116 L C 0.177 176.991 176.870 -0.094 0.000 1.023 1116 L CA -0.776 53.989 54.840 -0.124 0.000 0.810 1116 L CB 1.699 43.677 42.059 -0.136 0.000 1.231 1116 L HN 0.553 nan 8.230 nan 0.000 0.423 1117 T N 3.601 118.098 114.554 -0.096 0.000 2.792 1117 T HA 0.440 4.789 4.350 -0.000 0.000 0.280 1117 T C -0.558 174.084 174.700 -0.097 0.000 0.990 1117 T CA -0.410 61.645 62.100 -0.076 0.000 0.960 1117 T CB 1.710 70.545 68.868 -0.055 0.000 0.939 1117 T HN 0.236 nan 8.240 nan 0.000 0.439 1118 L N 3.458 124.632 121.223 -0.081 0.000 2.265 1118 L HA 0.406 4.746 4.340 -0.000 0.000 0.288 1118 L C 0.199 177.068 176.870 -0.001 0.000 1.058 1118 L CA -0.015 54.776 54.840 -0.082 0.000 0.809 1118 L CB 0.493 42.506 42.059 -0.076 0.000 1.179 1118 L HN 0.565 nan 8.230 nan 0.000 0.429 1119 E N 3.123 123.332 120.200 0.015 0.000 2.229 1119 E HA 0.399 4.749 4.350 -0.000 0.000 0.283 1119 E C -0.824 175.867 176.600 0.152 0.000 1.030 1119 E CA -0.198 56.236 56.400 0.057 0.000 0.836 1119 E CB 0.929 30.646 29.700 0.027 0.000 1.068 1119 E HN 0.742 nan 8.360 nan 0.000 0.401 1120 S N 3.307 119.082 115.700 0.125 0.000 2.548 1120 S HA 0.636 5.106 4.470 -0.000 0.000 0.286 1120 S C -2.682 171.912 174.600 -0.009 0.000 1.098 1120 S CA -1.614 56.670 58.200 0.139 0.000 0.930 1120 S CB 2.000 65.385 63.200 0.307 0.000 1.070 1120 S HN 0.213 nan 8.310 nan 0.000 0.480 1121 P HA 0.420 nan 4.420 nan 0.000 0.274 1121 P C -2.855 174.427 177.300 -0.030 0.000 1.231 1121 P CA -1.523 61.519 63.100 -0.097 0.000 0.790 1121 P CB -0.945 30.652 31.700 -0.171 0.000 0.951 1122 P HA 0.106 nan 4.420 nan 0.000 0.265 1122 P C 1.021 178.323 177.300 0.004 0.000 1.193 1122 P CA 1.143 64.242 63.100 -0.001 0.000 0.765 1122 P CB -0.093 31.602 31.700 -0.007 0.000 0.823 1123 G N 1.511 110.322 108.800 0.019 0.000 2.175 1123 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.244 1123 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.244 1123 G C 0.162 175.089 174.900 0.045 0.000 0.982 1123 G CA 0.216 45.330 45.100 0.025 0.000 0.641 1123 G HN 0.838 nan 8.290 nan 0.000 0.527 1124 S N -0.401 115.339 115.700 0.067 0.000 2.451 1124 S HA 0.757 5.226 4.470 -0.000 0.000 0.301 1124 S C -0.146 174.534 174.600 0.135 0.000 1.116 1124 S CA 0.275 58.549 58.200 0.124 0.000 1.093 1124 S CB 2.182 65.493 63.200 0.185 0.000 1.017 1124 S HN 0.740 nan 8.310 nan 0.000 0.482 1125 S N 4.284 120.054 115.700 0.118 0.000 2.406 1125 S HA 0.449 4.918 4.470 -0.000 0.000 0.224 1125 S C -2.471 172.170 174.600 0.068 0.000 1.426 1125 S CA -0.855 57.396 58.200 0.084 0.000 1.179 1125 S CB 0.476 63.708 63.200 0.054 0.000 1.042 1125 S HN 0.762 nan 8.310 nan 0.000 0.479 1126 P HA 0.456 nan 4.420 nan 0.000 0.284 1126 P C -0.649 176.619 177.300 -0.052 0.000 1.258 1126 P CA -0.533 62.540 63.100 -0.045 0.000 0.824 1126 P CB 1.076 32.639 31.700 -0.227 0.000 1.038 1127 S N 0.277 115.940 115.700 -0.061 0.000 2.525 1127 S HA 0.504 4.974 4.470 -0.000 0.000 0.290 1127 S C -0.122 174.441 174.600 -0.062 0.000 1.152 1127 S CA -0.541 57.633 58.200 -0.044 0.000 1.072 1127 S CB 0.850 64.037 63.200 -0.022 0.000 1.027 1127 S HN 0.235 nan 8.310 nan 0.000 0.500 1128 V N 2.965 122.854 119.914 -0.042 0.000 2.680 1128 V HA 0.586 4.706 4.120 -0.000 0.000 0.309 1128 V C -0.415 175.679 176.094 0.001 0.000 1.052 1128 V CA -0.760 61.520 62.300 -0.033 0.000 0.908 1128 V CB 1.782 33.577 31.823 -0.047 0.000 1.001 1128 V HN 0.844 nan 8.190 nan 0.000 0.431 1129 Q N 2.169 121.981 119.800 0.020 0.000 2.274 1129 Q HA 0.545 4.885 4.340 -0.000 0.000 0.268 1129 Q C -1.752 174.289 176.000 0.069 0.000 1.015 1129 Q CA -0.320 55.505 55.803 0.037 0.000 0.775 1129 Q CB 1.991 30.744 28.738 0.025 0.000 1.256 1129 Q HN 0.875 nan 8.270 nan 0.000 0.442 1130 c N 2.754 121.415 118.600 0.101 0.000 2.435 1130 c HA 0.732 5.302 4.570 -0.000 0.000 0.333 1130 c C -0.415 173.751 174.090 0.127 0.000 1.202 1130 c CA -0.593 55.839 56.329 0.171 0.000 1.830 1130 c CB 1.451 44.129 42.510 0.280 0.000 2.326 1130 c HN 0.880 nan 8.230 nan 0.000 0.507 1131 R N 1.378 121.922 120.500 0.074 0.000 2.538 1131 R HA 0.517 4.857 4.340 -0.000 0.000 0.292 1131 R C -0.142 175.908 176.300 -0.417 0.000 1.008 1131 R CA 0.098 56.118 56.100 -0.134 0.000 0.896 1131 R CB 1.595 31.840 30.300 -0.092 0.000 1.187 1131 R HN 0.961 nan 8.270 nan 0.000 0.440 1132 S N 3.680 118.829 115.700 -0.919 0.000 2.645 1132 S HA 0.337 4.806 4.470 -0.000 0.000 0.266 1132 S C -1.744 172.454 174.600 -0.670 0.000 1.258 1132 S CA -1.072 56.238 58.200 -1.484 0.000 0.990 1132 S CB 1.273 63.355 63.200 -1.863 0.000 0.967 1132 S HN 0.513 nan 8.310 nan 0.000 0.556 1133 P HA -0.121 nan 4.420 nan 0.000 0.218 1133 P C 1.248 178.430 177.300 -0.197 0.000 1.146 1133 P CA 1.255 64.207 63.100 -0.246 0.000 0.813 1133 P CB -0.117 31.494 31.700 -0.149 0.000 0.778 1134 R N -1.289 119.074 120.500 -0.227 0.000 2.310 1134 R HA 0.241 4.581 4.340 -0.000 0.000 0.202 1134 R C 1.224 177.435 176.300 -0.147 0.000 0.933 1134 R CA 0.985 56.994 56.100 -0.151 0.000 1.054 1134 R CB -0.782 29.447 30.300 -0.119 0.000 0.985 1134 R HN 0.142 nan 8.270 nan 0.000 0.489 1135 G N 1.385 110.068 108.800 -0.195 0.000 2.176 1135 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.232 1135 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.232 1135 G C -0.150 174.653 174.900 -0.161 0.000 0.986 1135 G CA 0.040 45.047 45.100 -0.155 0.000 0.643 1135 G HN 0.388 nan 8.290 nan 0.000 0.522 1136 K N 2.202 122.471 120.400 -0.218 0.000 2.419 1136 K HA 0.288 4.608 4.320 -0.000 0.000 0.282 1136 K C 0.661 177.156 176.600 -0.176 0.000 1.056 1136 K CA 0.220 56.401 56.287 -0.175 0.000 1.035 1136 K CB -0.289 32.101 32.500 -0.183 0.000 0.921 1136 K HN 0.635 nan 8.250 nan 0.000 0.472 1137 N N 5.334 123.990 118.700 -0.073 0.000 2.319 1137 N HA 0.519 5.259 4.740 -0.000 0.000 0.305 1137 N C -0.531 174.999 175.510 0.033 0.000 1.103 1137 N CA -0.939 52.096 53.050 -0.024 0.000 0.815 1137 N CB 1.509 39.981 38.487 -0.025 0.000 1.288 1137 N HN 0.505 nan 8.380 nan 0.000 0.493 1138 I N -2.504 118.112 120.570 0.077 0.000 2.730 1138 I HA 0.533 4.703 4.170 -0.000 0.000 0.298 1138 I C -1.417 174.738 176.117 0.062 0.000 1.089 1138 I CA -0.973 60.377 61.300 0.082 0.000 1.041 1138 I CB 2.246 40.324 38.000 0.130 0.000 1.235 1138 I HN 0.396 nan 8.210 nan 0.000 0.423 1139 Q N 2.462 122.287 119.800 0.041 0.000 2.413 1139 Q HA 0.929 5.268 4.340 -0.000 0.000 0.276 1139 Q C -0.329 175.682 176.000 0.018 0.000 1.099 1139 Q CA -0.558 55.261 55.803 0.026 0.000 0.814 1139 Q CB 2.587 31.335 28.738 0.018 0.000 1.379 1139 Q HN 1.084 nan 8.270 nan 0.000 0.436 1140 G N -1.152 107.653 108.800 0.008 0.000 2.428 1140 G HA2 0.483 4.443 3.960 -0.000 0.000 0.305 1140 G HA3 0.483 4.443 3.960 -0.000 0.000 0.305 1140 G C -0.367 174.530 174.900 -0.006 0.000 1.260 1140 G CA -0.103 44.998 45.100 0.002 0.000 0.853 1140 G HN 0.634 nan 8.290 nan 0.000 0.480 1141 G N -0.733 108.064 108.800 -0.006 0.000 2.805 1141 G HA2 0.284 4.244 3.960 -0.000 0.000 0.214 1141 G HA3 0.284 4.244 3.960 -0.000 0.000 0.214 1141 G C 1.253 176.146 174.900 -0.011 0.000 1.220 1141 G CA 1.358 46.454 45.100 -0.007 0.000 0.854 1141 G HN 0.710 nan 8.290 nan 0.000 0.623 1142 K N -0.873 119.523 120.400 -0.005 0.000 2.306 1142 K HA 0.172 4.492 4.320 -0.000 0.000 0.200 1142 K C 0.195 176.782 176.600 -0.022 0.000 1.083 1142 K CA 0.695 56.979 56.287 -0.006 0.000 0.959 1142 K CB 0.583 33.087 32.500 0.007 0.000 0.994 1142 K HN 0.263 nan 8.250 nan 0.000 0.492 1143 T N 0.887 115.430 114.554 -0.018 0.000 2.812 1143 T HA 0.537 4.887 4.350 -0.000 0.000 0.282 1143 T C -1.379 173.310 174.700 -0.019 0.000 0.990 1143 T CA -0.873 61.212 62.100 -0.025 0.000 0.960 1143 T CB 0.816 69.672 68.868 -0.021 0.000 0.948 1143 T HN 0.007 nan 8.240 nan 0.000 0.438 1144 L N 3.881 125.088 121.223 -0.026 0.000 2.341 1144 L HA 0.753 5.093 4.340 -0.000 0.000 0.278 1144 L C 0.163 177.024 176.870 -0.016 0.000 1.005 1144 L CA -0.473 54.362 54.840 -0.008 0.000 0.818 1144 L CB 2.091 44.154 42.059 0.007 0.000 1.259 1144 L HN 0.611 nan 8.230 nan 0.000 0.418 1145 S N 1.609 117.310 115.700 0.003 0.000 2.571 1145 S HA 0.792 5.261 4.470 -0.000 0.000 0.284 1145 S C -1.004 173.613 174.600 0.029 0.000 1.128 1145 S CA -0.506 57.692 58.200 -0.003 0.000 0.970 1145 S CB 1.443 64.638 63.200 -0.007 0.000 1.039 1145 S HN 0.263 nan 8.310 nan 0.000 0.485 1146 V N 4.873 124.807 119.914 0.034 0.000 2.398 1146 V HA 0.327 4.446 4.120 -0.000 0.000 0.286 1146 V C 1.330 177.453 176.094 0.048 0.000 1.026 1146 V CA -0.225 62.122 62.300 0.078 0.000 0.868 1146 V CB 1.265 33.186 31.823 0.164 0.000 0.982 1146 V HN 1.036 nan 8.190 nan 0.000 0.443 1147 S N 3.338 119.065 115.700 0.045 0.000 2.395 1147 S HA 0.041 4.510 4.470 -0.000 0.000 0.225 1147 S C 0.598 175.219 174.600 0.035 0.000 1.027 1147 S CA 0.337 58.555 58.200 0.031 0.000 0.965 1147 S CB -0.033 63.181 63.200 0.025 0.000 0.812 1147 S HN 0.768 nan 8.310 nan 0.000 0.482 1148 Q N 0.850 120.681 119.800 0.051 0.000 2.290 1148 Q HA 0.479 4.819 4.340 -0.000 0.000 0.269 1148 Q C -1.839 174.211 176.000 0.083 0.000 1.016 1148 Q CA -0.772 55.065 55.803 0.056 0.000 0.754 1148 Q CB 1.798 30.564 28.738 0.048 0.000 1.247 1148 Q HN 0.189 nan 8.270 nan 0.000 0.451 1149 L N 2.772 124.049 121.223 0.090 0.000 2.397 1149 L HA 0.178 4.517 4.340 -0.000 0.000 0.271 1149 L C 0.515 177.449 176.870 0.106 0.000 1.148 1149 L CA 0.565 55.481 54.840 0.127 0.000 0.825 1149 L CB 0.479 42.609 42.059 0.119 0.000 1.117 1149 L HN 0.510 nan 8.230 nan 0.000 0.456 1150 E N 1.890 122.155 120.200 0.108 0.000 2.250 1150 E HA 0.101 4.451 4.350 -0.000 0.000 0.269 1150 E C 0.824 177.471 176.600 0.080 0.000 1.018 1150 E CA -0.745 55.701 56.400 0.077 0.000 0.873 1150 E CB 1.345 31.073 29.700 0.047 0.000 1.134 1150 E HN 0.437 nan 8.360 nan 0.000 0.403 1151 L N 2.045 123.304 121.223 0.060 0.000 2.081 1151 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 1151 L C 1.649 178.539 176.870 0.035 0.000 1.080 1151 L CA 2.041 56.909 54.840 0.046 0.000 0.754 1151 L CB -0.315 41.752 42.059 0.014 0.000 0.893 1151 L HN 0.392 nan 8.230 nan 0.000 0.433 1152 Q N -0.383 119.428 119.800 0.019 0.000 2.488 1152 Q HA -0.093 4.247 4.340 -0.000 0.000 0.211 1152 Q C 1.334 177.330 176.000 -0.008 0.000 0.967 1152 Q CA 0.971 56.771 55.803 -0.004 0.000 0.926 1152 Q CB -0.252 28.473 28.738 -0.023 0.000 0.992 1152 Q HN 0.545 nan 8.270 nan 0.000 0.506 1153 D N -0.642 119.786 120.400 0.046 0.000 2.349 1153 D HA 0.007 4.647 4.640 -0.000 0.000 0.224 1153 D C -0.089 176.351 176.300 0.234 0.000 1.029 1153 D CA 0.217 54.278 54.000 0.102 0.000 0.879 1153 D CB 0.172 41.149 40.800 0.295 0.000 0.906 1153 D HN 0.019 nan 8.370 nan 0.000 0.528 1154 S N -0.228 115.554 115.700 0.138 0.000 2.531 1154 S HA 0.473 4.942 4.470 -0.000 0.000 0.279 1154 S C 0.567 175.238 174.600 0.118 0.000 1.305 1154 S CA 0.399 58.678 58.200 0.132 0.000 1.058 1154 S CB 0.626 63.861 63.200 0.057 0.000 0.899 1154 S HN 0.464 nan 8.310 nan 0.000 0.493 1155 G N 3.289 112.186 108.800 0.161 0.000 2.265 1155 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.246 1155 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.246 1155 G C -0.824 174.214 174.900 0.230 0.000 1.299 1155 G CA -0.447 44.734 45.100 0.134 0.000 1.117 1155 G HN 0.754 nan 8.290 nan 0.000 0.485 1156 T N 1.283 115.937 114.554 0.165 0.000 2.728 1156 T HA 0.511 4.860 4.350 -0.000 0.000 0.296 1156 T C -0.692 174.146 174.700 0.230 0.000 0.940 1156 T CA 0.190 62.411 62.100 0.203 0.000 1.013 1156 T CB 0.539 69.476 68.868 0.115 0.000 0.912 1156 T HN 0.438 nan 8.240 nan 0.000 0.484 1157 W N 2.252 123.567 121.300 0.026 0.000 2.381 1157 W HA 0.454 5.113 4.660 -0.000 0.000 0.329 1157 W C 0.419 176.962 176.519 0.040 0.000 1.157 1157 W CA -0.579 56.782 57.345 0.027 0.000 1.240 1157 W CB 0.714 30.188 29.460 0.024 0.000 1.199 1157 W HN 0.377 nan 8.180 nan 0.000 0.579 1158 T N 2.922 117.605 114.554 0.215 0.000 2.791 1158 T HA 0.411 4.760 4.350 -0.000 0.000 0.288 1158 T C -0.939 173.863 174.700 0.171 0.000 0.999 1158 T CA -0.473 61.723 62.100 0.160 0.000 0.952 1158 T CB 0.387 69.301 68.868 0.078 0.000 0.938 1158 T HN 0.287 nan 8.240 nan 0.000 0.444 1159 c N 3.515 122.237 118.600 0.204 0.000 2.322 1159 c HA 0.688 5.258 4.570 -0.000 0.000 0.324 1159 c C 0.687 174.895 174.090 0.197 0.000 1.284 1159 c CA -0.752 55.691 56.329 0.191 0.000 1.606 1159 c CB 0.625 43.244 42.510 0.182 0.000 2.251 1159 c HN 0.864 nan 8.230 nan 0.000 0.502 1160 T N 2.866 117.493 114.554 0.122 0.000 2.771 1160 T HA 0.487 4.836 4.350 -0.000 0.000 0.281 1160 T C -0.240 174.495 174.700 0.058 0.000 0.982 1160 T CA -0.342 61.811 62.100 0.089 0.000 0.978 1160 T CB 1.183 70.076 68.868 0.043 0.000 0.930 1160 T HN 0.419 nan 8.240 nan 0.000 0.447 1161 V N 4.690 124.632 119.914 0.048 0.000 2.370 1161 V HA 0.439 4.559 4.120 -0.000 0.000 0.283 1161 V C -0.135 175.894 176.094 -0.108 0.000 1.023 1161 V CA -0.799 61.453 62.300 -0.081 0.000 0.857 1161 V CB 1.360 33.071 31.823 -0.188 0.000 0.985 1161 V HN 0.738 nan 8.190 nan 0.000 0.443 1162 L N 4.781 125.941 121.223 -0.105 0.000 2.296 1162 L HA 0.731 5.070 4.340 -0.000 0.000 0.286 1162 L C -0.464 176.366 176.870 -0.067 0.000 1.023 1162 L CA -0.122 54.681 54.840 -0.060 0.000 0.812 1162 L CB 1.604 43.647 42.059 -0.026 0.000 1.223 1162 L HN 0.821 nan 8.230 nan 0.000 0.421 1163 Q N 3.621 123.411 119.800 -0.016 0.000 2.295 1163 Q HA 0.313 4.653 4.340 -0.000 0.000 0.268 1163 Q C -0.421 175.625 176.000 0.077 0.000 1.010 1163 Q CA -0.414 55.417 55.803 0.047 0.000 0.856 1163 Q CB 1.501 30.312 28.738 0.122 0.000 1.349 1163 Q HN 0.619 nan 8.270 nan 0.000 0.412 1164 N N 3.603 122.347 118.700 0.073 0.000 2.710 1164 N HA -0.293 4.446 4.740 -0.000 0.000 0.249 1164 N C -0.525 175.016 175.510 0.052 0.000 1.059 1164 N CA 1.083 54.173 53.050 0.066 0.000 0.720 1164 N CB -0.311 38.226 38.487 0.082 0.000 0.983 1164 N HN 0.769 nan 8.380 nan 0.000 0.544 1165 Q N -4.770 115.053 119.800 0.039 0.000 2.559 1165 Q HA -0.217 4.123 4.340 -0.000 0.000 0.151 1165 Q C -0.289 175.729 176.000 0.030 0.000 0.725 1165 Q CA 1.801 57.622 55.803 0.031 0.000 1.230 1165 Q CB -0.909 27.847 28.738 0.031 0.000 1.099 1165 Q HN 0.533 nan 8.270 nan 0.000 1.047 1166 K N 2.100 122.525 120.400 0.042 0.000 2.090 1166 K HA 0.514 4.834 4.320 -0.000 0.000 0.249 1166 K C 0.205 176.824 176.600 0.032 0.000 0.995 1166 K CA -0.114 56.198 56.287 0.042 0.000 0.914 1166 K CB 0.820 33.357 32.500 0.062 0.000 1.057 1166 K HN 0.181 nan 8.250 nan 0.000 0.462 1167 K N -1.197 119.216 120.400 0.023 0.000 2.508 1167 K HA 0.688 5.008 4.320 -0.000 0.000 0.260 1167 K C -1.142 175.459 176.600 0.002 0.000 0.949 1167 K CA -1.095 55.196 56.287 0.006 0.000 0.834 1167 K CB 1.593 34.091 32.500 -0.002 0.000 1.365 1167 K HN 0.293 nan 8.250 nan 0.000 0.437 1168 V N -2.281 117.626 119.914 -0.011 0.000 2.914 1168 V HA 0.553 4.673 4.120 -0.000 0.000 0.314 1168 V C -0.738 175.296 176.094 -0.101 0.000 1.084 1168 V CA -0.917 61.340 62.300 -0.072 0.000 0.963 1168 V CB 1.736 33.503 31.823 -0.093 0.000 1.025 1168 V HN 0.976 nan 8.190 nan 0.000 0.432 1169 E N 1.400 121.486 120.200 -0.190 0.000 2.171 1169 E HA 0.636 4.986 4.350 -0.000 0.000 0.271 1169 E C -1.934 174.502 176.600 -0.273 0.000 0.916 1169 E CA -0.630 55.701 56.400 -0.115 0.000 0.774 1169 E CB 1.687 31.358 29.700 -0.048 0.000 1.128 1169 E HN 0.645 nan 8.360 nan 0.000 0.403 1170 F N 2.424 122.394 119.950 0.034 0.000 2.480 1170 F HA 0.450 4.977 4.527 -0.000 0.000 0.329 1170 F C 0.253 176.088 175.800 0.058 0.000 1.091 1170 F CA -0.781 57.246 58.000 0.044 0.000 0.972 1170 F CB 1.680 40.706 39.000 0.043 0.000 1.150 1170 F HN 0.114 nan 8.300 nan 0.000 0.467 1171 K N 4.367 124.903 120.400 0.227 0.000 2.376 1171 K HA 0.595 4.915 4.320 -0.000 0.000 0.257 1171 K C -1.320 175.384 176.600 0.174 0.000 0.939 1171 K CA -0.630 55.764 56.287 0.180 0.000 0.809 1171 K CB 2.015 34.585 32.500 0.116 0.000 1.121 1171 K HN 0.400 nan 8.250 nan 0.000 0.425 1172 I N 2.333 123.009 120.570 0.176 0.000 2.436 1172 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 1172 I C -0.543 175.647 176.117 0.121 0.000 1.010 1172 I CA -0.848 60.518 61.300 0.110 0.000 1.098 1172 I CB 1.726 39.742 38.000 0.027 0.000 1.266 1172 I HN 0.452 nan 8.210 nan 0.000 0.434 1173 D N 6.358 126.810 120.400 0.087 0.000 2.277 1173 D HA 0.442 5.081 4.640 -0.000 0.000 0.249 1173 D C -0.145 176.186 176.300 0.052 0.000 1.134 1173 D CA 0.009 54.069 54.000 0.099 0.000 0.863 1173 D CB 1.655 42.506 40.800 0.086 0.000 1.143 1173 D HN 0.146 nan 8.370 nan 0.000 0.458 1174 I N 2.599 123.217 120.570 0.081 0.000 2.436 1174 I HA 0.249 4.419 4.170 -0.000 0.000 0.289 1174 I C -0.204 175.944 176.117 0.052 0.000 1.010 1174 I CA -0.865 60.441 61.300 0.010 0.000 1.098 1174 I CB 1.667 39.602 38.000 -0.108 0.000 1.266 1174 I HN -0.008 nan 8.210 nan 0.000 0.434 1175 V N 6.933 126.839 119.914 -0.014 0.000 2.370 1175 V HA 0.428 4.548 4.120 -0.000 0.000 0.279 1175 V C 0.071 176.115 176.094 -0.083 0.000 1.029 1175 V CA -0.667 61.569 62.300 -0.108 0.000 0.870 1175 V CB 1.983 33.566 31.823 -0.400 0.000 0.984 1175 V HN 0.434 nan 8.190 nan 0.000 0.451 1176 V N 6.307 126.204 119.914 -0.027 0.000 2.409 1176 V HA 0.422 4.542 4.120 -0.000 0.000 0.291 1176 V C -0.188 175.907 176.094 0.002 0.000 1.020 1176 V CA -0.715 61.591 62.300 0.010 0.000 0.848 1176 V CB 1.532 33.396 31.823 0.069 0.000 0.990 1176 V HN 0.577 nan 8.190 nan 0.000 0.430 1177 L N 4.322 125.554 121.223 0.016 0.000 2.380 1177 L HA 0.599 4.939 4.340 -0.000 0.000 0.273 1177 L C 0.805 177.747 176.870 0.120 0.000 1.138 1177 L CA 0.780 55.645 54.840 0.042 0.000 0.832 1177 L CB 0.977 43.069 42.059 0.056 0.000 1.124 1177 L HN 0.830 nan 8.230 nan 0.000 0.454 1178 A N 3.515 126.388 122.820 0.089 0.000 2.257 1178 A HA 0.799 5.119 4.320 -0.000 0.000 0.289 1178 A C -0.619 177.086 177.584 0.202 0.000 1.095 1178 A CA -0.240 51.842 52.037 0.074 0.000 0.836 1178 A CB 0.417 19.407 19.000 -0.017 0.000 1.111 1178 A HN 0.620 nan 8.150 nan 0.000 0.497 1179 F N -2.469 117.483 119.950 0.002 0.000 2.686 1179 F HA 0.549 5.076 4.527 -0.000 0.000 0.311 1179 F C -0.663 175.139 175.800 0.004 0.000 1.128 1179 F CA -1.193 56.810 58.000 0.004 0.000 0.946 1179 F CB 1.292 40.296 39.000 0.006 0.000 1.336 1179 F HN 0.346 nan 8.300 nan 0.000 0.457 1180 Q N 3.088 122.983 119.800 0.158 0.000 2.323 1180 Q HA 0.225 4.565 4.340 -0.000 0.000 0.257 1180 Q C -0.063 176.014 176.000 0.127 0.000 1.022 1180 Q CA -0.268 55.568 55.803 0.056 0.000 0.919 1180 Q CB 1.243 30.021 28.738 0.067 0.000 1.220 1180 Q HN 0.511 nan 8.270 nan 0.000 0.427 1181 K N 0.000 120.387 120.400 -0.022 0.000 2.780 1181 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1181 K CA 0.000 56.319 56.287 0.053 0.000 0.838 1181 K CB 0.000 32.473 32.500 -0.046 0.000 1.064 1181 K HN 0.000 nan 8.250 nan 0.000 0.543