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 2ny3_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 0.000 176.634 176.600 0.057 0.000 0.988 1001 K CA 0.000 56.315 56.287 0.047 0.000 0.838 1001 K CB 0.000 32.522 32.500 0.037 0.000 1.064 1002 K N 2.484 122.923 120.400 0.066 0.000 2.416 1002 K HA 0.173 4.493 4.320 -0.000 0.000 0.283 1002 K C -0.727 175.925 176.600 0.087 0.000 1.037 1002 K CA 0.149 56.480 56.287 0.074 0.000 0.995 1002 K CB 0.977 33.526 32.500 0.082 0.000 0.938 1002 K HN -0.011 nan 8.250 nan 0.000 0.475 1003 V N 4.568 124.531 119.914 0.081 0.000 2.495 1003 V HA 0.370 4.490 4.120 -0.000 0.000 0.298 1003 V C -0.260 175.889 176.094 0.092 0.000 1.031 1003 V CA -0.977 61.378 62.300 0.091 0.000 0.871 1003 V CB 1.994 33.870 31.823 0.089 0.000 0.988 1003 V HN 0.392 nan 8.190 nan 0.000 0.432 1004 V N 5.953 125.927 119.914 0.101 0.000 2.487 1004 V HA 0.488 4.607 4.120 -0.000 0.000 0.298 1004 V C -0.593 175.565 176.094 0.105 0.000 1.028 1004 V CA -0.588 61.765 62.300 0.088 0.000 0.860 1004 V CB 1.740 33.606 31.823 0.071 0.000 0.991 1004 V HN 0.597 nan 8.190 nan 0.000 0.427 1005 L N 4.210 125.503 121.223 0.118 0.000 2.307 1005 L HA 0.852 5.192 4.340 -0.000 0.000 0.282 1005 L C 0.732 177.675 176.870 0.121 0.000 1.051 1005 L CA 0.551 55.498 54.840 0.178 0.000 0.804 1005 L CB 1.462 43.662 42.059 0.236 0.000 1.197 1005 L HN 0.772 nan 8.230 nan 0.000 0.431 1006 G N 1.727 110.605 108.800 0.131 0.000 2.537 1006 G HA2 0.694 4.654 3.960 -0.000 0.000 0.308 1006 G HA3 0.694 4.654 3.960 -0.000 0.000 0.308 1006 G C -1.197 173.777 174.900 0.123 0.000 1.237 1006 G CA -0.686 44.458 45.100 0.073 0.000 0.968 1006 G HN 0.430 nan 8.290 nan 0.000 0.481 1007 K N 0.573 121.008 120.400 0.059 0.000 2.221 1007 K HA 0.299 4.619 4.320 -0.000 0.000 0.258 1007 K C -0.113 176.569 176.600 0.137 0.000 0.944 1007 K CA -0.770 55.584 56.287 0.113 0.000 0.823 1007 K CB 2.496 34.935 32.500 -0.102 0.000 1.113 1007 K HN 0.466 nan 8.250 nan 0.000 0.431 1008 K N 1.194 121.723 120.400 0.216 0.000 2.466 1008 K HA -0.073 4.246 4.320 -0.000 0.000 0.278 1008 K C 0.658 177.319 176.600 0.102 0.000 1.048 1008 K CA 1.365 57.732 56.287 0.133 0.000 1.088 1008 K CB -0.094 32.486 32.500 0.133 0.000 0.884 1008 K HN 0.844 nan 8.250 nan 0.000 0.478 1009 G N 3.236 112.070 108.800 0.057 0.000 2.234 1009 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.235 1009 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.235 1009 G C -0.046 174.869 174.900 0.025 0.000 0.997 1009 G CA 0.217 45.341 45.100 0.040 0.000 0.623 1009 G HN 0.688 nan 8.290 nan 0.000 0.514 1010 D N 0.597 121.010 120.400 0.022 0.000 2.433 1010 D HA 0.620 5.260 4.640 -0.000 0.000 0.255 1010 D C 0.684 176.976 176.300 -0.013 0.000 1.226 1010 D CA 0.506 54.506 54.000 0.000 0.000 1.015 1010 D CB 0.613 41.405 40.800 -0.013 0.000 1.091 1010 D HN 0.092 nan 8.370 nan 0.000 0.527 1011 T N -0.104 114.436 114.554 -0.025 0.000 2.902 1011 T HA 0.546 4.896 4.350 -0.000 0.000 0.283 1011 T C -0.683 173.988 174.700 -0.047 0.000 1.009 1011 T CA -0.561 61.516 62.100 -0.038 0.000 1.051 1011 T CB 1.527 70.372 68.868 -0.037 0.000 0.999 1011 T HN 0.061 nan 8.240 nan 0.000 0.474 1012 V N 1.853 121.727 119.914 -0.067 0.000 2.876 1012 V HA 0.623 4.743 4.120 -0.000 0.000 0.312 1012 V C -1.269 174.761 176.094 -0.106 0.000 1.085 1012 V CA -0.813 61.442 62.300 -0.076 0.000 0.945 1012 V CB 2.115 33.894 31.823 -0.074 0.000 1.017 1012 V HN 0.965 nan 8.190 nan 0.000 0.428 1013 E N 5.143 125.288 120.200 -0.091 0.000 2.182 1013 E HA 0.503 4.853 4.350 -0.000 0.000 0.258 1013 E C -1.616 174.926 176.600 -0.097 0.000 0.879 1013 E CA -0.592 55.746 56.400 -0.104 0.000 0.754 1013 E CB 1.423 31.086 29.700 -0.061 0.000 1.162 1013 E HN 0.689 nan 8.360 nan 0.000 0.419 1014 L N 3.998 125.113 121.223 -0.180 0.000 2.292 1014 L HA 0.377 4.717 4.340 -0.000 0.000 0.284 1014 L C 0.581 177.487 176.870 0.060 0.000 1.065 1014 L CA -0.725 54.047 54.840 -0.113 0.000 0.806 1014 L CB 1.321 43.174 42.059 -0.343 0.000 1.175 1014 L HN 0.586 nan 8.230 nan 0.000 0.431 1015 T N -0.603 114.065 114.554 0.190 0.000 2.882 1015 T HA 0.473 4.823 4.350 -0.000 0.000 0.287 1015 T C -0.455 174.451 174.700 0.344 0.000 0.992 1015 T CA -0.689 61.541 62.100 0.217 0.000 1.076 1015 T CB 1.614 70.547 68.868 0.108 0.000 0.961 1015 T HN 0.656 nan 8.240 nan 0.000 0.490 1016 c N 3.220 121.983 118.600 0.271 0.000 2.551 1016 c HA 0.735 5.304 4.570 -0.000 0.000 0.332 1016 c C -0.629 173.503 174.090 0.070 0.000 1.139 1016 c CA -0.170 56.253 56.329 0.156 0.000 1.328 1016 c CB 0.442 43.016 42.510 0.106 0.000 1.903 1016 c HN 1.118 nan 8.230 nan 0.000 0.459 1017 T N 4.735 119.315 114.554 0.044 0.000 2.879 1017 T HA 0.715 5.065 4.350 -0.000 0.000 0.290 1017 T C 0.104 174.839 174.700 0.057 0.000 0.993 1017 T CA -0.121 61.977 62.100 -0.004 0.000 0.975 1017 T CB 1.623 70.477 68.868 -0.023 0.000 0.981 1017 T HN 1.067 nan 8.240 nan 0.000 0.439 1018 A N 1.815 124.701 122.820 0.110 0.000 2.240 1018 A HA 0.660 4.980 4.320 -0.000 0.000 0.292 1018 A C 1.547 179.167 177.584 0.060 0.000 1.121 1018 A CA -0.495 51.626 52.037 0.139 0.000 0.851 1018 A CB 0.136 19.306 19.000 0.284 0.000 1.167 1018 A HN 0.743 nan 8.150 nan 0.000 0.503 1019 S N -0.814 114.916 115.700 0.051 0.000 2.428 1019 S HA -0.004 4.465 4.470 -0.000 0.000 0.230 1019 S C 0.717 175.331 174.600 0.024 0.000 1.014 1019 S CA 1.141 59.358 58.200 0.028 0.000 0.957 1019 S CB -0.142 63.071 63.200 0.022 0.000 0.784 1019 S HN 0.637 nan 8.310 nan 0.000 0.499 1020 Q N -0.162 119.660 119.800 0.037 0.000 2.451 1020 Q HA 0.363 4.703 4.340 -0.000 0.000 0.281 1020 Q C -1.219 174.799 176.000 0.031 0.000 1.099 1020 Q CA -0.645 55.176 55.803 0.029 0.000 0.806 1020 Q CB 1.653 30.410 28.738 0.031 0.000 1.419 1020 Q HN 0.033 nan 8.270 nan 0.000 0.427 1021 K N 2.065 122.474 120.400 0.015 0.000 2.083 1021 K HA 0.203 4.523 4.320 -0.000 0.000 0.246 1021 K C -0.520 176.100 176.600 0.034 0.000 1.160 1021 K CA 0.112 56.402 56.287 0.004 0.000 1.060 1021 K CB 0.183 32.679 32.500 -0.007 0.000 1.417 1021 K HN 0.159 nan 8.250 nan 0.000 0.329 1022 K N 0.937 121.381 120.400 0.072 0.000 2.589 1022 K HA 0.102 4.421 4.320 -0.000 0.000 0.265 1022 K C -1.454 175.278 176.600 0.219 0.000 0.935 1022 K CA -0.443 55.912 56.287 0.113 0.000 0.850 1022 K CB 2.174 34.726 32.500 0.087 0.000 1.372 1022 K HN 0.256 nan 8.250 nan 0.000 0.420 1023 S N 4.428 120.270 115.700 0.237 0.000 2.455 1023 S HA 0.439 4.909 4.470 -0.000 0.000 0.278 1023 S C 0.327 175.037 174.600 0.184 0.000 1.216 1023 S CA -0.601 57.807 58.200 0.346 0.000 1.055 1023 S CB -0.522 62.892 63.200 0.356 0.000 0.939 1023 S HN 0.422 nan 8.310 nan 0.000 0.494 1024 I N 1.690 122.312 120.570 0.087 0.000 3.294 1024 I HA 0.628 4.798 4.170 -0.000 0.000 0.311 1024 I C -0.524 175.440 176.117 -0.255 0.000 1.111 1024 I CA -1.546 59.709 61.300 -0.075 0.000 0.976 1024 I CB 1.286 39.252 38.000 -0.056 0.000 1.260 1024 I HN 0.290 nan 8.210 nan 0.000 0.474 1025 Q N 1.688 121.360 119.800 -0.213 0.000 2.297 1025 Q HA 0.433 4.773 4.340 -0.000 0.000 0.267 1025 Q C -1.234 174.581 176.000 -0.309 0.000 1.006 1025 Q CA 0.281 55.926 55.803 -0.263 0.000 0.896 1025 Q CB 0.599 29.235 28.738 -0.170 0.000 1.186 1025 Q HN 0.502 nan 8.270 nan 0.000 0.392 1026 F N 0.259 119.873 119.950 -0.561 0.000 2.629 1026 F HA 0.747 5.274 4.527 -0.000 0.000 0.316 1026 F C -1.377 174.243 175.800 -0.301 0.000 1.081 1026 F CA -1.056 56.628 58.000 -0.525 0.000 0.954 1026 F CB 1.535 40.036 39.000 -0.831 0.000 1.337 1026 F HN 0.557 nan 8.300 nan 0.000 0.474 1027 H N -0.023 118.894 119.070 -0.256 0.000 3.029 1027 H HA 0.388 4.944 4.556 -0.000 0.000 0.358 1027 H C -2.259 173.035 175.328 -0.057 0.000 1.129 1027 H CA -0.766 55.161 56.048 -0.202 0.000 1.230 1027 H CB 1.520 31.180 29.762 -0.169 0.000 1.827 1027 H HN 0.786 nan 8.280 nan 0.000 0.530 1028 W N 4.123 125.568 121.300 0.243 0.000 2.433 1028 W HA 0.502 5.161 4.660 -0.001 0.000 0.315 1028 W C -0.545 176.144 176.519 0.283 0.000 1.087 1028 W CA -0.475 57.025 57.345 0.258 0.000 1.205 1028 W CB 1.326 30.918 29.460 0.221 0.000 1.288 1028 W HN 0.311 nan 8.180 nan 0.000 0.504 1029 K N 2.202 122.872 120.400 0.450 0.000 2.400 1029 K HA 0.372 4.692 4.320 -0.000 0.000 0.246 1029 K C -0.142 176.646 176.600 0.312 0.000 0.995 1029 K CA -1.119 55.349 56.287 0.302 0.000 0.840 1029 K CB 1.610 34.189 32.500 0.132 0.000 1.293 1029 K HN 0.470 nan 8.250 nan 0.000 0.445 1030 N N -1.214 117.585 118.700 0.164 0.000 2.566 1030 N HA 0.032 4.771 4.740 -0.000 0.000 0.299 1030 N C 0.592 176.065 175.510 -0.061 0.000 1.277 1030 N CA -0.433 52.585 53.050 -0.054 0.000 0.965 1030 N CB 0.297 38.688 38.487 -0.160 0.000 1.142 1030 N HN 0.476 nan 8.380 nan 0.000 0.596 1031 S N -1.783 113.838 115.700 -0.133 0.000 2.507 1031 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 1031 S C 0.489 175.061 174.600 -0.047 0.000 0.988 1031 S CA 0.303 58.456 58.200 -0.077 0.000 0.944 1031 S CB -0.556 62.589 63.200 -0.092 0.000 0.762 1031 S HN 0.579 nan 8.310 nan 0.000 0.526 1032 N N 1.174 119.849 118.700 -0.043 0.000 2.251 1032 N HA 0.141 4.881 4.740 -0.000 0.000 0.217 1032 N C -0.187 175.315 175.510 -0.014 0.000 1.124 1032 N CA 0.126 53.161 53.050 -0.025 0.000 0.843 1032 N CB 0.294 38.767 38.487 -0.023 0.000 1.024 1032 N HN 0.244 nan 8.380 nan 0.000 0.501 1033 Q N -0.849 118.946 119.800 -0.009 0.000 2.362 1033 Q HA -0.175 4.165 4.340 -0.000 0.000 0.220 1033 Q C -0.095 175.906 176.000 0.002 0.000 0.713 1033 Q CA 0.744 56.543 55.803 -0.006 0.000 1.345 1033 Q CB -1.771 26.956 28.738 -0.020 0.000 1.570 1033 Q HN 0.354 nan 8.270 nan 0.000 0.701 1034 I N 1.682 122.264 120.570 0.020 0.000 2.618 1034 I HA 0.021 4.190 4.170 -0.000 0.000 0.284 1034 I C 1.114 177.279 176.117 0.080 0.000 1.146 1034 I CA 0.295 61.619 61.300 0.039 0.000 1.425 1034 I CB 0.165 38.193 38.000 0.047 0.000 1.383 1034 I HN -0.067 nan 8.210 nan 0.000 0.562 1035 K N 5.973 126.415 120.400 0.070 0.000 2.379 1035 K HA 0.192 4.512 4.320 -0.000 0.000 0.284 1035 K C 0.784 177.513 176.600 0.215 0.000 1.044 1035 K CA -0.270 56.099 56.287 0.137 0.000 0.974 1035 K CB 1.288 33.833 32.500 0.075 0.000 0.962 1035 K HN 0.407 nan 8.250 nan 0.000 0.474 1036 I N 2.585 123.334 120.570 0.300 0.000 2.681 1036 I HA 0.168 4.338 4.170 -0.000 0.000 0.247 1036 I C 0.600 176.827 176.117 0.184 0.000 1.091 1036 I CA 0.723 62.166 61.300 0.238 0.000 1.442 1036 I CB -0.510 37.654 38.000 0.274 0.000 1.219 1036 I HN 0.573 nan 8.210 nan 0.000 0.451 1037 L N -0.724 120.613 121.223 0.190 0.000 2.731 1037 L HA 0.661 5.001 4.340 -0.000 0.000 0.256 1037 L C -1.285 175.381 176.870 -0.339 0.000 0.947 1037 L CA -0.310 54.536 54.840 0.009 0.000 0.914 1037 L CB 1.915 44.029 42.059 0.092 0.000 1.470 1037 L HN 0.227 nan 8.230 nan 0.000 0.421 1038 G N 1.544 109.942 108.800 -0.669 0.000 2.561 1038 G HA2 0.427 4.387 3.960 -0.000 0.000 0.310 1038 G HA3 0.427 4.387 3.960 -0.000 0.000 0.310 1038 G C -2.097 172.238 174.900 -0.942 0.000 1.292 1038 G CA -0.305 44.042 45.100 -1.255 0.000 0.811 1038 G HN 0.960 nan 8.290 nan 0.000 0.482 1039 N N -0.425 117.600 118.700 -1.125 0.000 2.362 1039 N HA 0.563 5.303 4.740 -0.000 0.000 0.299 1039 N C -1.235 174.110 175.510 -0.275 0.000 1.170 1039 N CA -0.765 51.945 53.050 -0.568 0.000 0.825 1039 N CB 2.132 40.152 38.487 -0.779 0.000 1.299 1039 N HN 0.299 nan 8.380 nan 0.000 0.502 1040 Q N 0.504 120.286 119.800 -0.030 0.000 2.464 1040 Q HA 0.409 4.749 4.340 -0.000 0.000 0.256 1040 Q C 0.721 176.792 176.000 0.119 0.000 1.020 1040 Q CA -0.104 55.726 55.803 0.044 0.000 0.716 1040 Q CB 1.027 29.826 28.738 0.102 0.000 1.230 1040 Q HN 1.046 nan 8.270 nan 0.000 0.494 1041 G N 2.502 111.323 108.800 0.035 0.000 2.602 1041 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.310 1041 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.310 1041 G C 0.564 175.491 174.900 0.045 0.000 1.183 1041 G CA 0.710 45.826 45.100 0.027 0.000 0.979 1041 G HN 0.752 nan 8.290 nan 0.000 0.545 1042 S N 0.052 115.700 115.700 -0.087 0.000 2.572 1042 S HA 0.625 5.094 4.470 -0.000 0.000 0.228 1042 S C 0.142 174.688 174.600 -0.090 0.000 0.963 1042 S CA 0.002 58.175 58.200 -0.047 0.000 0.939 1042 S CB 0.136 63.194 63.200 -0.237 0.000 0.804 1042 S HN 0.519 nan 8.310 nan 0.000 0.480 1043 F N 1.319 121.433 119.950 0.273 0.000 2.458 1043 F HA 0.635 5.162 4.527 -0.000 0.000 0.330 1043 F C -0.112 175.863 175.800 0.292 0.000 1.082 1043 F CA -1.821 56.311 58.000 0.220 0.000 0.995 1043 F CB 1.057 40.125 39.000 0.113 0.000 1.170 1043 F HN 0.017 nan 8.300 nan 0.000 0.478 1044 L N 2.610 124.126 121.223 0.487 0.000 2.326 1044 L HA 0.572 4.911 4.340 -0.000 0.000 0.278 1044 L C 0.191 177.176 176.870 0.191 0.000 1.092 1044 L CA 0.146 55.217 54.840 0.385 0.000 0.810 1044 L CB 0.871 43.135 42.059 0.342 0.000 1.153 1044 L HN 0.787 nan 8.230 nan 0.000 0.439 1045 T N 1.595 116.194 114.554 0.075 0.000 2.912 1045 T HA 0.644 4.994 4.350 -0.000 0.000 0.288 1045 T C -0.495 174.215 174.700 0.017 0.000 1.030 1045 T CA -0.969 61.148 62.100 0.030 0.000 1.020 1045 T CB 1.481 70.350 68.868 0.001 0.000 1.056 1045 T HN 0.607 nan 8.240 nan 0.000 0.480 1046 K N 0.729 121.155 120.400 0.044 0.000 2.378 1046 K HA 0.637 4.957 4.320 -0.000 0.000 0.252 1046 K C 0.218 176.865 176.600 0.079 0.000 0.931 1046 K CA -1.018 55.305 56.287 0.059 0.000 0.794 1046 K CB 2.410 34.943 32.500 0.054 0.000 1.181 1046 K HN 0.881 nan 8.250 nan 0.000 0.425 1047 G N 1.233 110.100 108.800 0.110 0.000 2.535 1047 G HA2 0.299 4.259 3.960 -0.000 0.000 0.303 1047 G HA3 0.299 4.259 3.960 -0.000 0.000 0.303 1047 G C -2.090 172.855 174.900 0.076 0.000 1.237 1047 G CA -1.151 44.014 45.100 0.110 0.000 0.986 1047 G HN 0.368 nan 8.290 nan 0.000 0.494 1048 P HA 0.130 nan 4.420 nan 0.000 0.243 1048 P C 0.367 177.696 177.300 0.049 0.000 1.668 1048 P CA -0.182 62.945 63.100 0.045 0.000 0.898 1048 P CB -0.111 31.609 31.700 0.033 0.000 1.637 1049 S N -0.198 115.541 115.700 0.065 0.000 2.669 1049 S HA 0.292 4.761 4.470 -0.000 0.000 0.270 1049 S C 1.145 175.779 174.600 0.057 0.000 1.225 1049 S CA -0.594 57.648 58.200 0.070 0.000 0.991 1049 S CB 1.251 64.514 63.200 0.105 0.000 0.987 1049 S HN -0.052 nan 8.310 nan 0.000 0.552 1050 K N 0.090 120.524 120.400 0.056 0.000 2.504 1050 K HA 0.079 4.399 4.320 -0.000 0.000 0.195 1050 K C 0.767 177.393 176.600 0.044 0.000 1.036 1050 K CA 0.440 56.754 56.287 0.044 0.000 0.984 1050 K CB -0.460 32.064 32.500 0.040 0.000 0.788 1050 K HN 0.377 nan 8.250 nan 0.000 0.488 1051 L N 1.090 122.347 121.223 0.056 0.000 2.567 1051 L HA -0.014 4.326 4.340 -0.000 0.000 0.225 1051 L C 1.804 178.689 176.870 0.025 0.000 1.119 1051 L CA 0.597 55.459 54.840 0.038 0.000 0.871 1051 L CB -0.728 41.356 42.059 0.041 0.000 1.036 1051 L HN 0.223 nan 8.230 nan 0.000 0.459 1052 N N 1.439 120.160 118.700 0.035 0.000 2.058 1052 N HA -0.294 4.446 4.740 -0.000 0.000 0.200 1052 N C 1.261 176.784 175.510 0.021 0.000 1.033 1052 N CA 2.395 55.464 53.050 0.033 0.000 0.880 1052 N CB -0.079 38.429 38.487 0.035 0.000 1.069 1052 N HN 0.519 nan 8.380 nan 0.000 0.461 1053 D N -0.540 119.870 120.400 0.016 0.000 2.378 1053 D HA -0.115 4.525 4.640 -0.000 0.000 0.222 1053 D C 1.207 177.509 176.300 0.004 0.000 0.980 1053 D CA 0.864 54.870 54.000 0.011 0.000 0.907 1053 D CB -0.414 40.392 40.800 0.010 0.000 0.899 1053 D HN 0.402 nan 8.370 nan 0.000 0.527 1054 R N -0.609 119.890 120.500 -0.001 0.000 2.476 1054 R HA 0.462 4.802 4.340 -0.000 0.000 0.276 1054 R C 0.087 176.370 176.300 -0.030 0.000 0.941 1054 R CA -0.028 56.064 56.100 -0.013 0.000 1.088 1054 R CB 1.195 31.487 30.300 -0.014 0.000 1.216 1054 R HN 0.097 nan 8.270 nan 0.000 0.533 1055 A N 0.869 123.675 122.820 -0.024 0.000 2.324 1055 A HA 0.542 4.862 4.320 -0.000 0.000 0.330 1055 A C -1.032 176.544 177.584 -0.013 0.000 1.165 1055 A CA -0.319 51.692 52.037 -0.044 0.000 0.813 1055 A CB 1.192 20.165 19.000 -0.045 0.000 1.197 1055 A HN 0.032 nan 8.150 nan 0.000 0.484 1056 D N -0.572 119.817 120.400 -0.018 0.000 2.639 1056 D HA 0.616 5.256 4.640 -0.000 0.000 0.271 1056 D C -0.361 175.981 176.300 0.070 0.000 1.254 1056 D CA 0.004 54.025 54.000 0.035 0.000 0.810 1056 D CB 2.131 42.939 40.800 0.014 0.000 1.351 1056 D HN 0.488 nan 8.370 nan 0.000 0.427 1057 S N -0.326 115.474 115.700 0.166 0.000 2.786 1057 S HA 0.681 5.150 4.470 -0.000 0.000 0.302 1057 S C -0.941 173.732 174.600 0.122 0.000 1.080 1057 S CA -0.583 57.771 58.200 0.257 0.000 0.925 1057 S CB 0.962 64.561 63.200 0.665 0.000 1.325 1057 S HN 0.388 nan 8.310 nan 0.000 0.576 1058 R N 0.864 121.438 120.500 0.123 0.000 2.513 1058 R HA 0.337 4.677 4.340 -0.000 0.000 0.283 1058 R C 1.302 177.408 176.300 -0.322 0.000 1.535 1058 R CA -0.417 55.640 56.100 -0.071 0.000 1.315 1058 R CB 0.213 30.493 30.300 -0.033 0.000 1.163 1058 R HN 0.745 nan 8.270 nan 0.000 0.573 1059 R N 0.892 120.965 120.500 -0.711 0.000 2.193 1059 R HA -0.095 4.244 4.340 -0.000 0.000 0.229 1059 R C 0.912 176.789 176.300 -0.704 0.000 1.110 1059 R CA 1.894 57.087 56.100 -1.512 0.000 0.988 1059 R CB -0.122 29.329 30.300 -1.416 0.000 0.871 1059 R HN 0.456 nan 8.270 nan 0.000 0.458 1060 S N 0.527 116.007 115.700 -0.367 0.000 2.547 1060 S HA 0.021 4.491 4.470 -0.000 0.000 0.235 1060 S C 1.654 176.186 174.600 -0.114 0.000 0.980 1060 S CA 0.478 58.565 58.200 -0.189 0.000 0.941 1060 S CB -0.104 63.015 63.200 -0.135 0.000 0.763 1060 S HN 0.414 nan 8.310 nan 0.000 0.532 1061 L N -1.478 119.683 121.223 -0.103 0.000 2.664 1061 L HA 0.307 4.647 4.340 -0.000 0.000 0.233 1061 L C 1.785 178.670 176.870 0.026 0.000 1.113 1061 L CA -0.264 54.551 54.840 -0.041 0.000 0.896 1061 L CB -0.198 41.829 42.059 -0.053 0.000 1.163 1061 L HN 0.276 nan 8.230 nan 0.000 0.497 1062 W N 1.263 122.495 121.300 -0.113 0.000 2.338 1062 W HA -0.185 4.475 4.660 -0.001 0.000 0.304 1062 W C 2.017 178.519 176.519 -0.029 0.000 1.212 1062 W CA 0.632 57.951 57.345 -0.042 0.000 1.264 1062 W CB -0.776 28.819 29.460 0.225 0.000 1.142 1062 W HN 0.174 nan 8.180 nan 0.000 0.512 1063 D N -0.646 119.884 120.400 0.217 0.000 2.350 1063 D HA -0.113 4.527 4.640 -0.000 0.000 0.216 1063 D C 1.592 177.916 176.300 0.039 0.000 0.968 1063 D CA 1.046 55.120 54.000 0.125 0.000 0.894 1063 D CB -0.174 40.675 40.800 0.083 0.000 0.909 1063 D HN 0.183 nan 8.370 nan 0.000 0.520 1064 Q N -0.701 119.083 119.800 -0.027 0.000 2.319 1064 Q HA 0.268 4.608 4.340 -0.000 0.000 0.202 1064 Q C 0.978 176.885 176.000 -0.155 0.000 0.896 1064 Q CA 0.190 55.948 55.803 -0.074 0.000 0.942 1064 Q CB 0.475 29.166 28.738 -0.078 0.000 1.083 1064 Q HN 0.242 nan 8.270 nan 0.000 0.510 1065 G N 0.865 109.508 108.800 -0.261 0.000 2.147 1065 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.244 1065 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.244 1065 G C -0.209 174.179 174.900 -0.853 0.000 1.005 1065 G CA 0.012 44.861 45.100 -0.420 0.000 0.713 1065 G HN 0.258 nan 8.290 nan 0.000 0.515 1066 N N -0.328 117.775 118.700 -0.994 0.000 2.372 1066 N HA 0.645 5.384 4.740 -0.000 0.000 0.285 1066 N C -0.818 174.122 175.510 -0.950 0.000 1.008 1066 N CA -0.327 52.259 53.050 -0.773 0.000 0.880 1066 N CB 0.998 39.302 38.487 -0.304 0.000 1.239 1066 N HN 0.097 nan 8.380 nan 0.000 0.484 1067 F N 2.172 121.997 119.950 -0.208 0.000 2.584 1067 F HA 0.316 4.843 4.527 -0.000 0.000 0.328 1067 F C -2.046 173.715 175.800 -0.064 0.000 1.407 1067 F CA -1.586 56.087 58.000 -0.544 0.000 1.145 1067 F CB 1.365 39.389 39.000 -1.625 0.000 1.440 1067 F HN 0.147 nan 8.300 nan 0.000 0.580 1068 P HA 0.084 nan 4.420 nan 0.000 0.274 1068 P C -0.529 176.812 177.300 0.069 0.000 1.231 1068 P CA -0.250 62.968 63.100 0.196 0.000 0.790 1068 P CB 2.268 34.010 31.700 0.070 0.000 0.951 1069 L N 4.089 125.080 121.223 -0.387 0.000 2.262 1069 L HA 0.422 4.762 4.340 -0.000 0.000 0.288 1069 L C -0.282 176.332 176.870 -0.426 0.000 1.035 1069 L CA -0.840 53.569 54.840 -0.719 0.000 0.820 1069 L CB 0.088 41.122 42.059 -1.708 0.000 1.204 1069 L HN 0.300 nan 8.230 nan 0.000 0.424 1070 I N 6.117 126.545 120.570 -0.236 0.000 2.321 1070 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 1070 I C -0.320 175.697 176.117 -0.165 0.000 0.998 1070 I CA -0.341 60.859 61.300 -0.167 0.000 1.227 1070 I CB 1.667 39.617 38.000 -0.084 0.000 1.368 1070 I HN 0.467 nan 8.210 nan 0.000 0.466 1071 I N 7.424 127.892 120.570 -0.170 0.000 2.382 1071 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 1071 I C -0.091 175.974 176.117 -0.087 0.000 1.002 1071 I CA -0.720 60.495 61.300 -0.141 0.000 1.135 1071 I CB 1.238 39.125 38.000 -0.189 0.000 1.288 1071 I HN 0.557 nan 8.210 nan 0.000 0.448 1072 K N 4.964 125.329 120.400 -0.059 0.000 2.106 1072 K HA 0.348 4.668 4.320 -0.000 0.000 0.246 1072 K C 0.409 176.993 176.600 -0.025 0.000 0.987 1072 K CA -0.733 55.531 56.287 -0.038 0.000 0.904 1072 K CB 0.872 33.355 32.500 -0.028 0.000 1.071 1072 K HN 0.655 nan 8.250 nan 0.000 0.453 1073 N N 0.899 119.590 118.700 -0.014 0.000 2.686 1073 N HA -0.185 4.555 4.740 -0.000 0.000 0.261 1073 N C -1.025 174.485 175.510 -0.000 0.000 1.001 1073 N CA -0.057 52.991 53.050 -0.002 0.000 0.764 1073 N CB -0.596 37.890 38.487 -0.000 0.000 0.898 1073 N HN 0.538 nan 8.380 nan 0.000 0.544 1074 L N 1.006 122.228 121.223 -0.001 0.000 2.559 1074 L HA -0.013 4.326 4.340 -0.000 0.000 0.282 1074 L C 0.937 177.815 176.870 0.014 0.000 1.232 1074 L CA 0.909 55.750 54.840 0.002 0.000 0.885 1074 L CB 0.261 42.321 42.059 0.003 0.000 1.131 1074 L HN 0.176 nan 8.230 nan 0.000 0.498 1075 K N 3.079 123.485 120.400 0.011 0.000 2.208 1075 K HA 0.345 4.665 4.320 -0.000 0.000 0.247 1075 K C 0.738 177.339 176.600 0.002 0.000 0.953 1075 K CA -1.078 55.216 56.287 0.012 0.000 0.837 1075 K CB 1.989 34.495 32.500 0.012 0.000 1.131 1075 K HN 0.333 nan 8.250 nan 0.000 0.431 1076 I N 1.973 122.540 120.570 -0.006 0.000 2.248 1076 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 1076 I C 1.960 178.056 176.117 -0.035 0.000 1.107 1076 I CA 1.717 62.996 61.300 -0.035 0.000 1.373 1076 I CB -0.958 37.023 38.000 -0.031 0.000 1.055 1076 I HN 0.729 nan 8.210 nan 0.000 0.418 1077 E N 0.353 120.547 120.200 -0.011 0.000 2.482 1077 E HA -0.151 4.198 4.350 -0.000 0.000 0.196 1077 E C 0.920 177.533 176.600 0.021 0.000 1.047 1077 E CA 0.488 56.886 56.400 -0.003 0.000 0.869 1077 E CB -0.495 29.207 29.700 0.003 0.000 0.836 1077 E HN 0.446 nan 8.360 nan 0.000 0.520 1078 D N 1.528 121.950 120.400 0.036 0.000 2.350 1078 D HA -0.024 4.616 4.640 -0.000 0.000 0.216 1078 D C 0.068 176.451 176.300 0.138 0.000 0.968 1078 D CA 0.394 54.451 54.000 0.096 0.000 0.894 1078 D CB -0.058 40.782 40.800 0.066 0.000 0.909 1078 D HN -0.027 nan 8.370 nan 0.000 0.520 1079 S N 1.389 117.115 115.700 0.044 0.000 2.546 1079 S HA 0.170 4.639 4.470 -0.000 0.000 0.290 1079 S C 0.063 174.663 174.600 0.000 0.000 1.262 1079 S CA 0.223 58.435 58.200 0.019 0.000 1.083 1079 S CB 0.794 63.950 63.200 -0.074 0.000 0.859 1079 S HN 0.174 nan 8.310 nan 0.000 0.495 1080 D N 0.226 120.622 120.400 -0.008 0.000 2.769 1080 D HA 0.265 4.904 4.640 -0.000 0.000 0.309 1080 D C -1.197 174.977 176.300 -0.210 0.000 1.315 1080 D CA -0.370 53.513 54.000 -0.195 0.000 0.780 1080 D CB 1.289 41.821 40.800 -0.448 0.000 1.312 1080 D HN 0.335 nan 8.370 nan 0.000 0.437 1081 T N 1.340 115.730 114.554 -0.272 0.000 2.767 1081 T HA 0.530 4.880 4.350 -0.000 0.000 0.284 1081 T C -0.803 173.736 174.700 -0.269 0.000 0.973 1081 T CA -0.116 61.901 62.100 -0.138 0.000 0.996 1081 T CB 0.086 68.924 68.868 -0.049 0.000 0.927 1081 T HN 0.104 nan 8.240 nan 0.000 0.456 1082 Y N 2.307 122.708 120.300 0.168 0.000 2.409 1082 Y HA 0.639 5.188 4.550 -0.000 0.000 0.339 1082 Y C -0.067 176.026 175.900 0.321 0.000 1.033 1082 Y CA -1.190 57.080 58.100 0.283 0.000 1.094 1082 Y CB 1.148 39.813 38.460 0.342 0.000 1.210 1082 Y HN 0.439 nan 8.280 nan 0.000 0.456 1083 I N 2.583 123.399 120.570 0.411 0.000 2.436 1083 I HA 0.297 4.466 4.170 -0.000 0.000 0.289 1083 I C -0.952 175.105 176.117 -0.100 0.000 1.010 1083 I CA -0.453 60.927 61.300 0.133 0.000 1.098 1083 I CB 1.609 39.644 38.000 0.059 0.000 1.266 1083 I HN 0.596 nan 8.210 nan 0.000 0.434 1084 c N 6.278 124.557 118.600 -0.535 0.000 2.255 1084 c HA 0.485 5.055 4.570 -0.000 0.000 0.326 1084 c C 0.054 173.903 174.090 -0.402 0.000 1.258 1084 c CA -0.364 55.417 56.329 -0.914 0.000 1.676 1084 c CB -0.529 41.026 42.510 -1.593 0.000 2.314 1084 c HN 0.789 nan 8.230 nan 0.000 0.509 1085 E N 3.890 123.935 120.200 -0.259 0.000 2.081 1085 E HA 0.533 4.883 4.350 -0.000 0.000 0.281 1085 E C -0.838 175.677 176.600 -0.141 0.000 0.986 1085 E CA -0.189 56.122 56.400 -0.149 0.000 0.796 1085 E CB 1.741 31.386 29.700 -0.092 0.000 1.085 1085 E HN 0.525 nan 8.360 nan 0.000 0.398 1086 V N 3.725 123.561 119.914 -0.129 0.000 2.808 1086 V HA 0.117 4.236 4.120 -0.000 0.000 0.308 1086 V C -0.921 175.125 176.094 -0.081 0.000 1.099 1086 V CA -0.596 61.628 62.300 -0.127 0.000 0.920 1086 V CB 1.538 33.273 31.823 -0.146 0.000 1.014 1086 V HN 0.935 nan 8.190 nan 0.000 0.425 1087 E N 4.098 124.252 120.200 -0.076 0.000 2.199 1087 E HA -0.305 4.045 4.350 -0.000 0.000 0.208 1087 E C 0.358 176.934 176.600 -0.040 0.000 1.310 1087 E CA 1.010 57.383 56.400 -0.046 0.000 0.709 1087 E CB -1.618 28.069 29.700 -0.022 0.000 1.127 1087 E HN 1.016 nan 8.360 nan 0.000 0.354 1088 D N -0.833 119.538 120.400 -0.047 0.000 3.046 1088 D HA -0.210 4.430 4.640 -0.000 0.000 0.210 1088 D C -0.497 175.780 176.300 -0.038 0.000 1.124 1088 D CA 2.236 56.212 54.000 -0.040 0.000 0.986 1088 D CB -0.593 40.189 40.800 -0.030 0.000 1.118 1088 D HN 0.778 nan 8.370 nan 0.000 0.416 1089 Q N -0.360 119.414 119.800 -0.044 0.000 2.297 1089 Q HA 0.627 4.966 4.340 -0.000 0.000 0.268 1089 Q C -0.320 175.645 176.000 -0.058 0.000 1.045 1089 Q CA -0.752 55.026 55.803 -0.041 0.000 0.861 1089 Q CB 1.944 30.663 28.738 -0.031 0.000 1.344 1089 Q HN -0.028 nan 8.270 nan 0.000 0.452 1090 K N 1.826 122.196 120.400 -0.051 0.000 2.502 1090 K HA 0.217 4.537 4.320 -0.000 0.000 0.254 1090 K C -1.349 175.219 176.600 -0.052 0.000 0.947 1090 K CA -0.558 55.692 56.287 -0.063 0.000 0.834 1090 K CB 1.580 34.053 32.500 -0.044 0.000 1.112 1090 K HN 0.541 nan 8.250 nan 0.000 0.427 1091 E N 2.262 122.412 120.200 -0.083 0.000 2.156 1091 E HA 0.242 4.592 4.350 -0.000 0.000 0.279 1091 E C -1.056 175.536 176.600 -0.013 0.000 0.965 1091 E CA -0.647 55.726 56.400 -0.045 0.000 0.789 1091 E CB 1.675 31.345 29.700 -0.050 0.000 1.098 1091 E HN 0.358 nan 8.360 nan 0.000 0.397 1092 E N 2.434 122.661 120.200 0.045 0.000 2.195 1092 E HA 0.556 4.906 4.350 -0.000 0.000 0.271 1092 E C -1.730 174.957 176.600 0.145 0.000 0.923 1092 E CA -1.232 55.226 56.400 0.095 0.000 0.790 1092 E CB 1.953 31.691 29.700 0.064 0.000 1.155 1092 E HN 0.402 nan 8.360 nan 0.000 0.402 1093 V N 4.290 124.336 119.914 0.220 0.000 2.668 1093 V HA 0.245 4.364 4.120 -0.000 0.000 0.304 1093 V C -1.350 174.879 176.094 0.225 0.000 1.071 1093 V CA -0.526 61.907 62.300 0.222 0.000 0.894 1093 V CB 1.861 33.847 31.823 0.272 0.000 1.008 1093 V HN 0.776 nan 8.190 nan 0.000 0.425 1094 Q N 4.763 124.657 119.800 0.157 0.000 2.296 1094 Q HA 0.497 4.837 4.340 -0.000 0.000 0.257 1094 Q C -1.345 174.746 176.000 0.151 0.000 0.942 1094 Q CA -0.646 55.237 55.803 0.134 0.000 0.939 1094 Q CB 1.629 30.419 28.738 0.086 0.000 1.198 1094 Q HN 0.761 nan 8.270 nan 0.000 0.429 1095 L N 5.761 127.096 121.223 0.186 0.000 2.282 1095 L HA 0.468 4.808 4.340 -0.000 0.000 0.288 1095 L C -1.723 175.192 176.870 0.075 0.000 1.033 1095 L CA -0.199 54.734 54.840 0.155 0.000 0.807 1095 L CB 1.149 43.342 42.059 0.224 0.000 1.209 1095 L HN 0.667 nan 8.230 nan 0.000 0.423 1096 L N 6.266 127.509 121.223 0.033 0.000 2.319 1096 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 1096 L C -0.843 175.896 176.870 -0.218 0.000 1.005 1096 L CA -0.798 53.973 54.840 -0.116 0.000 0.828 1096 L CB 1.884 43.922 42.059 -0.036 0.000 1.227 1096 L HN 0.320 nan 8.230 nan 0.000 0.415 1097 V N 3.442 123.152 119.914 -0.340 0.000 2.427 1097 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 1097 V C -0.392 175.444 176.094 -0.431 0.000 1.034 1097 V CA -0.357 61.810 62.300 -0.221 0.000 0.893 1097 V CB 1.384 33.158 31.823 -0.081 0.000 0.982 1097 V HN 0.367 nan 8.190 nan 0.000 0.452 1098 F N 1.737 121.790 119.950 0.170 0.000 2.561 1098 F HA 0.857 5.384 4.527 -0.000 0.000 0.321 1098 F C 0.664 176.610 175.800 0.243 0.000 1.065 1098 F CA -0.632 57.483 58.000 0.192 0.000 0.934 1098 F CB 2.353 41.504 39.000 0.250 0.000 1.215 1098 F HN 0.595 nan 8.300 nan 0.000 0.471 1099 G N 1.651 110.587 108.800 0.226 0.000 2.591 1099 G HA2 0.678 4.638 3.960 -0.000 0.000 0.306 1099 G HA3 0.678 4.638 3.960 -0.000 0.000 0.306 1099 G C -2.240 172.494 174.900 -0.277 0.000 1.334 1099 G CA -0.644 44.476 45.100 0.033 0.000 0.981 1099 G HN 0.654 nan 8.290 nan 0.000 0.491 1100 L N 2.114 123.032 121.223 -0.509 0.000 2.439 1100 L HA 0.684 5.023 4.340 -0.000 0.000 0.270 1100 L C -0.206 176.514 176.870 -0.251 0.000 0.972 1100 L CA -0.647 53.884 54.840 -0.516 0.000 0.836 1100 L CB 2.298 43.772 42.059 -0.976 0.000 1.255 1100 L HN 0.799 nan 8.230 nan 0.000 0.404 1101 T N 0.875 115.331 114.554 -0.162 0.000 2.906 1101 T HA 0.816 5.165 4.350 -0.000 0.000 0.295 1101 T C -0.258 174.374 174.700 -0.114 0.000 1.061 1101 T CA -0.664 61.373 62.100 -0.105 0.000 1.000 1101 T CB 2.114 70.940 68.868 -0.069 0.000 1.103 1101 T HN 0.596 nan 8.240 nan 0.000 0.486 1102 A N 2.159 124.911 122.820 -0.112 0.000 2.302 1102 A HA 0.470 4.790 4.320 -0.000 0.000 0.285 1102 A C 1.640 179.163 177.584 -0.102 0.000 1.105 1102 A CA -0.673 51.283 52.037 -0.136 0.000 0.816 1102 A CB 0.240 19.140 19.000 -0.168 0.000 1.067 1102 A HN 0.986 nan 8.150 nan 0.000 0.489 1103 N N 0.481 119.120 118.700 -0.102 0.000 2.149 1103 N HA -0.123 4.616 4.740 -0.000 0.000 0.188 1103 N C 0.346 175.816 175.510 -0.066 0.000 1.019 1103 N CA 1.621 54.626 53.050 -0.075 0.000 0.857 1103 N CB -0.347 38.099 38.487 -0.070 0.000 0.997 1103 N HN 0.670 nan 8.380 nan 0.000 0.426 1104 S N -0.095 115.560 115.700 -0.074 0.000 2.538 1104 S HA 0.318 4.787 4.470 -0.000 0.000 0.288 1104 S C -0.216 174.345 174.600 -0.066 0.000 1.108 1104 S CA -0.684 57.477 58.200 -0.064 0.000 0.971 1104 S CB 2.127 65.293 63.200 -0.058 0.000 1.041 1104 S HN 0.207 nan 8.310 nan 0.000 0.483 1105 D N 1.030 121.394 120.400 -0.060 0.000 2.350 1105 D HA 0.050 4.690 4.640 -0.000 0.000 0.213 1105 D C 0.948 177.203 176.300 -0.074 0.000 1.031 1105 D CA 0.359 54.327 54.000 -0.053 0.000 0.861 1105 D CB -0.523 40.251 40.800 -0.043 0.000 0.926 1105 D HN 0.656 nan 8.370 nan 0.000 0.520 1106 T N -2.165 112.325 114.554 -0.106 0.000 2.847 1106 T HA 0.275 4.625 4.350 -0.000 0.000 0.279 1106 T C 0.215 174.849 174.700 -0.110 0.000 0.984 1106 T CA -0.691 61.286 62.100 -0.205 0.000 0.988 1106 T CB 0.498 69.258 68.868 -0.181 0.000 1.040 1106 T HN 0.146 nan 8.240 nan 0.000 0.528 1107 H N -0.244 118.823 119.070 -0.004 0.000 2.707 1107 H HA 0.463 5.019 4.556 -0.000 0.000 0.359 1107 H C -0.041 175.288 175.328 0.002 0.000 1.113 1107 H CA -0.739 55.312 56.048 0.004 0.000 1.422 1107 H CB 0.349 30.121 29.762 0.016 0.000 1.443 1107 H HN 0.320 nan 8.280 nan 0.000 0.591 1108 L N 2.205 123.510 121.223 0.137 0.000 2.313 1108 L HA 0.298 4.638 4.340 -0.000 0.000 0.268 1108 L C -0.646 176.273 176.870 0.082 0.000 1.010 1108 L CA -1.156 53.729 54.840 0.074 0.000 0.814 1108 L CB 1.102 43.185 42.059 0.040 0.000 1.304 1108 L HN 0.270 nan 8.230 nan 0.000 0.441 1109 L N 0.691 121.949 121.223 0.059 0.000 2.360 1109 L HA 0.331 4.671 4.340 -0.000 0.000 0.271 1109 L C 0.085 177.004 176.870 0.082 0.000 1.057 1109 L CA -0.126 54.751 54.840 0.063 0.000 0.803 1109 L CB 1.095 43.162 42.059 0.014 0.000 1.207 1109 L HN 0.498 nan 8.230 nan 0.000 0.445 1110 Q N 1.058 120.934 119.800 0.128 0.000 2.315 1110 Q HA 0.325 4.665 4.340 -0.000 0.000 0.289 1110 Q C 0.972 177.032 176.000 0.099 0.000 1.044 1110 Q CA 1.034 56.923 55.803 0.143 0.000 0.920 1110 Q CB 0.215 29.096 28.738 0.238 0.000 1.214 1110 Q HN 0.917 nan 8.270 nan 0.000 0.392 1111 G N 1.639 110.490 108.800 0.086 0.000 2.225 1111 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.254 1111 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.254 1111 G C 0.114 175.039 174.900 0.042 0.000 0.988 1111 G CA -0.006 45.130 45.100 0.060 0.000 0.625 1111 G HN 0.559 nan 8.290 nan 0.000 0.527 1112 Q N 0.487 120.311 119.800 0.040 0.000 2.256 1112 Q HA 0.618 4.958 4.340 -0.000 0.000 0.232 1112 Q C 0.072 176.087 176.000 0.025 0.000 0.965 1112 Q CA -0.059 55.758 55.803 0.024 0.000 0.908 1112 Q CB 1.073 29.821 28.738 0.016 0.000 1.209 1112 Q HN 0.302 nan 8.270 nan 0.000 0.489 1113 S N 0.784 116.489 115.700 0.008 0.000 2.616 1113 S HA 0.499 4.969 4.470 -0.000 0.000 0.277 1113 S C -0.884 173.699 174.600 -0.029 0.000 1.234 1113 S CA -0.669 57.532 58.200 0.000 0.000 1.028 1113 S CB 0.760 63.958 63.200 -0.005 0.000 0.988 1113 S HN 0.385 nan 8.310 nan 0.000 0.522 1114 L N 2.224 123.417 121.223 -0.050 0.000 2.385 1114 L HA 0.631 4.970 4.340 -0.000 0.000 0.273 1114 L C -0.826 175.970 176.870 -0.124 0.000 0.990 1114 L CA 0.147 54.909 54.840 -0.130 0.000 0.821 1114 L CB 1.929 43.834 42.059 -0.257 0.000 1.279 1114 L HN 0.614 nan 8.230 nan 0.000 0.412 1115 T N 6.103 120.583 114.554 -0.125 0.000 2.812 1115 T HA 0.600 4.950 4.350 -0.000 0.000 0.282 1115 T C -0.569 174.058 174.700 -0.123 0.000 0.990 1115 T CA -0.308 61.733 62.100 -0.098 0.000 0.960 1115 T CB 0.942 69.771 68.868 -0.064 0.000 0.948 1115 T HN 0.446 nan 8.240 nan 0.000 0.438 1116 L N 2.949 124.101 121.223 -0.118 0.000 2.317 1116 L HA 0.600 4.940 4.340 -0.000 0.000 0.281 1116 L C 0.196 177.011 176.870 -0.092 0.000 1.024 1116 L CA -0.770 53.997 54.840 -0.123 0.000 0.810 1116 L CB 1.662 43.642 42.059 -0.132 0.000 1.240 1116 L HN 0.554 nan 8.230 nan 0.000 0.427 1117 T N 3.611 118.108 114.554 -0.096 0.000 2.792 1117 T HA 0.417 4.767 4.350 -0.000 0.000 0.280 1117 T C -0.551 174.093 174.700 -0.095 0.000 0.990 1117 T CA -0.406 61.648 62.100 -0.075 0.000 0.960 1117 T CB 1.708 70.541 68.868 -0.057 0.000 0.939 1117 T HN 0.227 nan 8.240 nan 0.000 0.439 1118 L N 3.518 124.696 121.223 -0.075 0.000 2.260 1118 L HA 0.434 4.773 4.340 -0.000 0.000 0.289 1118 L C 0.264 177.134 176.870 -0.000 0.000 1.057 1118 L CA -0.213 54.585 54.840 -0.070 0.000 0.811 1118 L CB 0.588 42.614 42.059 -0.054 0.000 1.184 1118 L HN 0.630 nan 8.230 nan 0.000 0.429 1119 E N 3.327 123.531 120.200 0.008 0.000 2.200 1119 E HA 0.508 4.858 4.350 -0.000 0.000 0.283 1119 E C -0.995 175.669 176.600 0.106 0.000 1.015 1119 E CA -0.305 56.118 56.400 0.038 0.000 0.819 1119 E CB 0.738 30.446 29.700 0.013 0.000 1.081 1119 E HN 0.758 nan 8.360 nan 0.000 0.397 1120 S N 3.848 119.601 115.700 0.088 0.000 2.595 1120 S HA 0.670 5.140 4.470 -0.000 0.000 0.281 1120 S C -2.727 171.854 174.600 -0.032 0.000 1.117 1120 S CA -1.483 56.761 58.200 0.074 0.000 0.873 1120 S CB 1.790 65.156 63.200 0.277 0.000 1.108 1120 S HN 0.359 nan 8.310 nan 0.000 0.477 1121 P HA 0.456 nan 4.420 nan 0.000 0.276 1121 P C -2.911 174.369 177.300 -0.034 0.000 1.244 1121 P CA -1.699 61.345 63.100 -0.094 0.000 0.801 1121 P CB -0.981 30.627 31.700 -0.154 0.000 1.006 1122 P HA 0.113 nan 4.420 nan 0.000 0.261 1122 P C 0.938 178.240 177.300 0.003 0.000 1.183 1122 P CA 1.252 64.349 63.100 -0.004 0.000 0.761 1122 P CB -0.317 31.379 31.700 -0.008 0.000 0.785 1123 G N 1.845 110.657 108.800 0.019 0.000 2.159 1123 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.227 1123 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.227 1123 G C 0.144 175.073 174.900 0.048 0.000 0.986 1123 G CA 0.089 45.205 45.100 0.027 0.000 0.651 1123 G HN 0.761 nan 8.290 nan 0.000 0.523 1124 S N -0.474 115.268 115.700 0.070 0.000 2.541 1124 S HA 0.749 5.219 4.470 -0.000 0.000 0.283 1124 S C 0.110 174.787 174.600 0.128 0.000 1.196 1124 S CA 0.125 58.402 58.200 0.129 0.000 1.062 1124 S CB 2.158 65.486 63.200 0.213 0.000 1.009 1124 S HN 0.676 nan 8.310 nan 0.000 0.502 1125 S N 3.473 119.245 115.700 0.119 0.000 2.217 1125 S HA 0.406 4.876 4.470 -0.000 0.000 0.168 1125 S C -2.548 172.094 174.600 0.070 0.000 1.526 1125 S CA -0.867 57.383 58.200 0.082 0.000 1.150 1125 S CB 0.099 63.333 63.200 0.056 0.000 1.158 1125 S HN 0.705 nan 8.310 nan 0.000 0.473 1126 P HA 0.439 nan 4.420 nan 0.000 0.290 1126 P C -0.571 176.709 177.300 -0.033 0.000 1.275 1126 P CA -0.500 62.588 63.100 -0.019 0.000 0.841 1126 P CB 1.361 32.994 31.700 -0.111 0.000 1.042 1127 S N 1.097 116.767 115.700 -0.050 0.000 2.549 1127 S HA 0.698 5.167 4.470 -0.000 0.000 0.297 1127 S C -0.394 174.174 174.600 -0.054 0.000 1.115 1127 S CA -0.657 57.521 58.200 -0.035 0.000 1.059 1127 S CB 1.012 64.203 63.200 -0.016 0.000 1.046 1127 S HN 0.214 nan 8.310 nan 0.000 0.506 1128 V N 2.304 122.198 119.914 -0.034 0.000 2.735 1128 V HA 0.619 4.739 4.120 -0.000 0.000 0.310 1128 V C -0.551 175.545 176.094 0.004 0.000 1.061 1128 V CA -0.654 61.630 62.300 -0.027 0.000 0.913 1128 V CB 1.647 33.447 31.823 -0.038 0.000 1.005 1128 V HN 1.004 nan 8.190 nan 0.000 0.428 1129 Q N 2.090 121.904 119.800 0.022 0.000 2.274 1129 Q HA 0.581 4.920 4.340 -0.000 0.000 0.268 1129 Q C -1.793 174.249 176.000 0.070 0.000 1.015 1129 Q CA -0.324 55.502 55.803 0.039 0.000 0.775 1129 Q CB 2.064 30.817 28.738 0.025 0.000 1.256 1129 Q HN 0.867 nan 8.270 nan 0.000 0.442 1130 c N 2.778 121.439 118.600 0.102 0.000 2.493 1130 c HA 0.727 5.297 4.570 -0.000 0.000 0.326 1130 c C -0.540 173.620 174.090 0.116 0.000 1.200 1130 c CA -0.613 55.818 56.329 0.171 0.000 1.739 1130 c CB 1.573 44.259 42.510 0.294 0.000 2.300 1130 c HN 0.878 nan 8.230 nan 0.000 0.500 1131 R N 1.432 121.965 120.500 0.055 0.000 2.538 1131 R HA 0.547 4.887 4.340 -0.000 0.000 0.292 1131 R C -0.153 175.892 176.300 -0.425 0.000 1.008 1131 R CA 0.099 56.108 56.100 -0.152 0.000 0.896 1131 R CB 1.691 31.931 30.300 -0.100 0.000 1.187 1131 R HN 0.958 nan 8.270 nan 0.000 0.440 1132 S N 3.627 118.795 115.700 -0.888 0.000 2.645 1132 S HA 0.354 4.823 4.470 -0.000 0.000 0.266 1132 S C -1.791 172.434 174.600 -0.626 0.000 1.258 1132 S CA -1.114 56.249 58.200 -1.396 0.000 0.990 1132 S CB 1.388 63.513 63.200 -1.793 0.000 0.967 1132 S HN 0.504 nan 8.310 nan 0.000 0.556 1133 P HA -0.128 nan 4.420 nan 0.000 0.217 1133 P C 1.338 178.528 177.300 -0.182 0.000 1.148 1133 P CA 1.292 64.260 63.100 -0.221 0.000 0.828 1133 P CB -0.103 31.521 31.700 -0.127 0.000 0.783 1134 R N -1.252 119.121 120.500 -0.212 0.000 2.275 1134 R HA 0.200 4.540 4.340 -0.000 0.000 0.199 1134 R C 1.259 177.473 176.300 -0.144 0.000 0.989 1134 R CA 1.134 57.148 56.100 -0.144 0.000 1.016 1134 R CB -0.766 29.466 30.300 -0.113 0.000 0.918 1134 R HN 0.153 nan 8.270 nan 0.000 0.473 1135 G N 1.293 109.975 108.800 -0.197 0.000 2.179 1135 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.220 1135 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.220 1135 G C -0.229 174.573 174.900 -0.163 0.000 0.990 1135 G CA -0.030 44.975 45.100 -0.157 0.000 0.646 1135 G HN 0.376 nan 8.290 nan 0.000 0.517 1136 K N 1.371 121.638 120.400 -0.221 0.000 2.436 1136 K HA 0.359 4.678 4.320 -0.000 0.000 0.282 1136 K C 0.101 176.596 176.600 -0.174 0.000 1.044 1136 K CA 0.146 56.326 56.287 -0.179 0.000 1.028 1136 K CB -0.313 32.074 32.500 -0.188 0.000 0.919 1136 K HN 0.412 nan 8.250 nan 0.000 0.474 1137 N N 3.980 122.637 118.700 -0.073 0.000 2.400 1137 N HA 0.475 5.215 4.740 -0.000 0.000 0.288 1137 N C -0.959 174.567 175.510 0.028 0.000 1.024 1137 N CA -0.775 52.259 53.050 -0.028 0.000 0.894 1137 N CB 0.929 39.403 38.487 -0.021 0.000 1.173 1137 N HN 0.581 nan 8.380 nan 0.000 0.487 1138 I N -1.324 119.288 120.570 0.071 0.000 2.647 1138 I HA 0.593 4.763 4.170 -0.000 0.000 0.295 1138 I C -1.274 174.883 176.117 0.066 0.000 1.078 1138 I CA -0.958 60.394 61.300 0.086 0.000 1.048 1138 I CB 2.040 40.126 38.000 0.143 0.000 1.239 1138 I HN 0.267 nan 8.210 nan 0.000 0.421 1139 Q N 3.364 123.190 119.800 0.045 0.000 2.413 1139 Q HA 0.939 5.279 4.340 -0.000 0.000 0.276 1139 Q C -0.260 175.753 176.000 0.023 0.000 1.099 1139 Q CA -0.615 55.206 55.803 0.030 0.000 0.814 1139 Q CB 2.525 31.275 28.738 0.020 0.000 1.379 1139 Q HN 1.071 nan 8.270 nan 0.000 0.436 1140 G N -1.085 107.722 108.800 0.013 0.000 2.494 1140 G HA2 0.506 4.466 3.960 -0.000 0.000 0.308 1140 G HA3 0.506 4.466 3.960 -0.000 0.000 0.308 1140 G C -0.393 174.506 174.900 -0.001 0.000 1.263 1140 G CA -0.128 44.976 45.100 0.007 0.000 0.840 1140 G HN 0.625 nan 8.290 nan 0.000 0.479 1141 G N -0.969 107.830 108.800 -0.002 0.000 2.906 1141 G HA2 0.332 4.292 3.960 -0.000 0.000 0.200 1141 G HA3 0.332 4.292 3.960 -0.000 0.000 0.200 1141 G C 1.171 176.069 174.900 -0.002 0.000 1.101 1141 G CA 1.241 46.340 45.100 -0.002 0.000 0.760 1141 G HN 0.664 nan 8.290 nan 0.000 0.694 1142 K N -0.895 119.504 120.400 -0.001 0.000 2.443 1142 K HA 0.299 4.619 4.320 -0.000 0.000 0.200 1142 K C -0.202 176.388 176.600 -0.016 0.000 1.278 1142 K CA 0.616 56.903 56.287 -0.000 0.000 0.925 1142 K CB 1.043 33.548 32.500 0.010 0.000 1.225 1142 K HN 0.202 nan 8.250 nan 0.000 0.514 1143 T N 1.165 115.711 114.554 -0.014 0.000 2.848 1143 T HA 0.598 4.947 4.350 -0.000 0.000 0.285 1143 T C -1.386 173.306 174.700 -0.014 0.000 0.995 1143 T CA -0.661 61.427 62.100 -0.021 0.000 0.970 1143 T CB 1.678 70.536 68.868 -0.017 0.000 0.976 1143 T HN -0.108 nan 8.240 nan 0.000 0.441 1144 L N 2.167 123.378 121.223 -0.020 0.000 2.385 1144 L HA 0.780 5.120 4.340 -0.000 0.000 0.273 1144 L C 0.023 176.888 176.870 -0.008 0.000 0.990 1144 L CA -0.452 54.388 54.840 -0.001 0.000 0.821 1144 L CB 2.153 44.221 42.059 0.015 0.000 1.279 1144 L HN 0.621 nan 8.230 nan 0.000 0.412 1145 S N 1.715 117.421 115.700 0.010 0.000 2.536 1145 S HA 0.854 5.324 4.470 -0.000 0.000 0.287 1145 S C -1.158 173.465 174.600 0.038 0.000 1.101 1145 S CA -0.490 57.712 58.200 0.003 0.000 0.950 1145 S CB 1.595 64.793 63.200 -0.003 0.000 1.056 1145 S HN 0.274 nan 8.310 nan 0.000 0.481 1146 V N 4.698 124.639 119.914 0.044 0.000 2.417 1146 V HA 0.336 4.456 4.120 -0.000 0.000 0.291 1146 V C 1.336 177.464 176.094 0.056 0.000 1.024 1146 V CA -0.103 62.250 62.300 0.088 0.000 0.861 1146 V CB 1.356 33.287 31.823 0.180 0.000 0.985 1146 V HN 1.064 nan 8.190 nan 0.000 0.436 1147 S N 3.421 119.152 115.700 0.051 0.000 2.387 1147 S HA 0.032 4.502 4.470 -0.000 0.000 0.226 1147 S C 0.610 175.234 174.600 0.041 0.000 1.026 1147 S CA 0.494 58.715 58.200 0.035 0.000 0.972 1147 S CB 0.007 63.225 63.200 0.029 0.000 0.814 1147 S HN 0.753 nan 8.310 nan 0.000 0.477 1148 Q N 0.719 120.553 119.800 0.058 0.000 2.275 1148 Q HA 0.453 4.793 4.340 -0.000 0.000 0.266 1148 Q C -1.882 174.172 176.000 0.090 0.000 1.002 1148 Q CA -0.754 55.087 55.803 0.062 0.000 0.761 1148 Q CB 1.783 30.553 28.738 0.053 0.000 1.255 1148 Q HN 0.212 nan 8.270 nan 0.000 0.446 1149 L N 2.722 124.005 121.223 0.099 0.000 2.426 1149 L HA 0.190 4.529 4.340 -0.000 0.000 0.271 1149 L C 0.530 177.470 176.870 0.117 0.000 1.169 1149 L CA 0.646 55.568 54.840 0.135 0.000 0.836 1149 L CB 0.503 42.641 42.059 0.131 0.000 1.112 1149 L HN 0.517 nan 8.230 nan 0.000 0.465 1150 E N 1.750 122.021 120.200 0.118 0.000 2.232 1150 E HA 0.116 4.465 4.350 -0.000 0.000 0.265 1150 E C 0.752 177.407 176.600 0.091 0.000 1.001 1150 E CA -0.758 55.694 56.400 0.086 0.000 0.870 1150 E CB 1.379 31.112 29.700 0.054 0.000 1.175 1150 E HN 0.430 nan 8.360 nan 0.000 0.407 1151 L N 1.760 123.024 121.223 0.068 0.000 2.131 1151 L HA -0.210 4.129 4.340 -0.000 0.000 0.210 1151 L C 1.644 178.542 176.870 0.046 0.000 1.092 1151 L CA 1.981 56.855 54.840 0.056 0.000 0.759 1151 L CB -0.286 41.783 42.059 0.018 0.000 0.903 1151 L HN 0.380 nan 8.230 nan 0.000 0.435 1152 Q N -0.360 119.456 119.800 0.027 0.000 2.488 1152 Q HA -0.094 4.246 4.340 -0.000 0.000 0.211 1152 Q C 1.321 177.324 176.000 0.005 0.000 0.967 1152 Q CA 0.912 56.718 55.803 0.005 0.000 0.926 1152 Q CB -0.235 28.493 28.738 -0.016 0.000 0.992 1152 Q HN 0.528 nan 8.270 nan 0.000 0.506 1153 D N -0.773 119.665 120.400 0.062 0.000 2.340 1153 D HA 0.007 4.646 4.640 -0.000 0.000 0.220 1153 D C -0.027 176.429 176.300 0.261 0.000 1.039 1153 D CA 0.228 54.303 54.000 0.126 0.000 0.866 1153 D CB 0.169 41.152 40.800 0.306 0.000 0.913 1153 D HN 0.024 nan 8.370 nan 0.000 0.523 1154 S N -0.230 115.570 115.700 0.166 0.000 2.531 1154 S HA 0.470 4.939 4.470 -0.000 0.000 0.279 1154 S C 0.542 175.225 174.600 0.139 0.000 1.305 1154 S CA 0.445 58.743 58.200 0.162 0.000 1.058 1154 S CB 0.556 63.809 63.200 0.088 0.000 0.899 1154 S HN 0.450 nan 8.310 nan 0.000 0.493 1155 G N 3.253 112.161 108.800 0.180 0.000 2.265 1155 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.246 1155 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.246 1155 G C -0.803 174.239 174.900 0.237 0.000 1.299 1155 G CA -0.455 44.733 45.100 0.147 0.000 1.117 1155 G HN 0.758 nan 8.290 nan 0.000 0.485 1156 T N 1.353 116.010 114.554 0.173 0.000 2.728 1156 T HA 0.494 4.844 4.350 -0.000 0.000 0.296 1156 T C -0.600 174.246 174.700 0.243 0.000 0.940 1156 T CA 0.223 62.447 62.100 0.206 0.000 1.013 1156 T CB 0.407 69.346 68.868 0.118 0.000 0.912 1156 T HN 0.431 nan 8.240 nan 0.000 0.484 1157 W N 2.345 123.664 121.300 0.031 0.000 2.313 1157 W HA 0.433 5.093 4.660 -0.000 0.000 0.328 1157 W C 0.457 177.001 176.519 0.043 0.000 1.197 1157 W CA -0.588 56.776 57.345 0.032 0.000 1.235 1157 W CB 0.589 30.067 29.460 0.030 0.000 1.158 1157 W HN 0.374 nan 8.180 nan 0.000 0.578 1158 T N 2.826 117.509 114.554 0.216 0.000 2.791 1158 T HA 0.411 4.761 4.350 -0.000 0.000 0.288 1158 T C -0.959 173.843 174.700 0.170 0.000 0.999 1158 T CA -0.489 61.706 62.100 0.158 0.000 0.952 1158 T CB 0.394 69.308 68.868 0.076 0.000 0.938 1158 T HN 0.286 nan 8.240 nan 0.000 0.444 1159 c N 3.508 122.229 118.600 0.202 0.000 2.345 1159 c HA 0.664 5.233 4.570 -0.000 0.000 0.323 1159 c C 0.694 174.900 174.090 0.194 0.000 1.276 1159 c CA -0.749 55.695 56.329 0.192 0.000 1.543 1159 c CB 0.582 43.206 42.510 0.189 0.000 2.211 1159 c HN 0.864 nan 8.230 nan 0.000 0.493 1160 T N 2.996 117.621 114.554 0.119 0.000 2.771 1160 T HA 0.469 4.818 4.350 -0.000 0.000 0.281 1160 T C -0.193 174.539 174.700 0.054 0.000 0.982 1160 T CA -0.298 61.853 62.100 0.085 0.000 0.978 1160 T CB 1.123 70.015 68.868 0.040 0.000 0.930 1160 T HN 0.420 nan 8.240 nan 0.000 0.447 1161 V N 4.890 124.830 119.914 0.042 0.000 2.370 1161 V HA 0.439 4.559 4.120 -0.000 0.000 0.283 1161 V C -0.099 175.918 176.094 -0.129 0.000 1.023 1161 V CA -0.826 61.421 62.300 -0.088 0.000 0.857 1161 V CB 1.486 33.197 31.823 -0.186 0.000 0.985 1161 V HN 0.736 nan 8.190 nan 0.000 0.443 1162 L N 4.864 126.012 121.223 -0.124 0.000 2.296 1162 L HA 0.742 5.082 4.340 -0.000 0.000 0.286 1162 L C -0.592 176.226 176.870 -0.087 0.000 1.023 1162 L CA -0.257 54.537 54.840 -0.077 0.000 0.812 1162 L CB 1.594 43.632 42.059 -0.035 0.000 1.223 1162 L HN 0.814 nan 8.230 nan 0.000 0.421 1163 Q N 3.910 123.689 119.800 -0.034 0.000 2.313 1163 Q HA 0.290 4.629 4.340 -0.000 0.000 0.260 1163 Q C -0.653 175.390 176.000 0.072 0.000 0.972 1163 Q CA -0.360 55.465 55.803 0.036 0.000 0.886 1163 Q CB 1.373 30.174 28.738 0.106 0.000 1.373 1163 Q HN 0.670 nan 8.270 nan 0.000 0.416 1164 N N 4.051 122.791 118.700 0.068 0.000 2.738 1164 N HA -0.265 4.475 4.740 -0.000 0.000 0.249 1164 N C -0.539 175.000 175.510 0.049 0.000 1.047 1164 N CA 0.993 54.081 53.050 0.063 0.000 0.707 1164 N CB -0.319 38.217 38.487 0.081 0.000 0.937 1164 N HN 0.789 nan 8.380 nan 0.000 0.545 1165 Q N -4.554 115.267 119.800 0.035 0.000 2.306 1165 Q HA -0.247 4.093 4.340 -0.000 0.000 0.149 1165 Q C -0.178 175.837 176.000 0.026 0.000 0.719 1165 Q CA 1.916 57.735 55.803 0.027 0.000 1.328 1165 Q CB -0.944 27.810 28.738 0.028 0.000 1.281 1165 Q HN 0.597 nan 8.270 nan 0.000 0.978 1166 K N 2.080 122.502 120.400 0.036 0.000 2.098 1166 K HA 0.479 4.799 4.320 -0.000 0.000 0.257 1166 K C 0.307 176.919 176.600 0.021 0.000 0.999 1166 K CA -0.129 56.179 56.287 0.035 0.000 0.924 1166 K CB 0.835 33.368 32.500 0.055 0.000 1.028 1166 K HN 0.217 nan 8.250 nan 0.000 0.466 1167 K N -1.045 119.363 120.400 0.013 0.000 2.512 1167 K HA 0.734 5.053 4.320 -0.000 0.000 0.263 1167 K C -1.509 175.087 176.600 -0.007 0.000 0.966 1167 K CA -1.056 55.228 56.287 -0.006 0.000 0.851 1167 K CB 2.110 34.605 32.500 -0.008 0.000 1.395 1167 K HN 0.271 nan 8.250 nan 0.000 0.440 1168 V N 0.343 120.244 119.914 -0.021 0.000 2.925 1168 V HA 0.380 4.500 4.120 -0.000 0.000 0.311 1168 V C -1.489 174.550 176.094 -0.091 0.000 1.104 1168 V CA -0.583 61.678 62.300 -0.065 0.000 0.954 1168 V CB 2.008 33.797 31.823 -0.057 0.000 1.022 1168 V HN 0.957 nan 8.190 nan 0.000 0.427 1169 E N 3.832 123.924 120.200 -0.180 0.000 2.171 1169 E HA 0.527 4.877 4.350 -0.000 0.000 0.271 1169 E C -1.831 174.612 176.600 -0.262 0.000 0.916 1169 E CA -0.509 55.826 56.400 -0.108 0.000 0.774 1169 E CB 1.404 31.073 29.700 -0.051 0.000 1.128 1169 E HN 0.551 nan 8.360 nan 0.000 0.403 1170 F N 2.782 122.751 119.950 0.033 0.000 2.469 1170 F HA 0.427 4.954 4.527 -0.000 0.000 0.332 1170 F C 0.302 176.136 175.800 0.058 0.000 1.103 1170 F CA -0.805 57.221 58.000 0.044 0.000 0.979 1170 F CB 1.635 40.660 39.000 0.043 0.000 1.137 1170 F HN 0.123 nan 8.300 nan 0.000 0.463 1171 K N 4.716 125.246 120.400 0.216 0.000 2.358 1171 K HA 0.559 4.879 4.320 -0.000 0.000 0.260 1171 K C -1.222 175.480 176.600 0.171 0.000 0.956 1171 K CA -0.599 55.792 56.287 0.173 0.000 0.834 1171 K CB 1.859 34.425 32.500 0.110 0.000 1.102 1171 K HN 0.405 nan 8.250 nan 0.000 0.431 1172 I N 2.608 123.283 120.570 0.176 0.000 2.406 1172 I HA 0.212 4.381 4.170 -0.000 0.000 0.290 1172 I C -0.455 175.734 176.117 0.120 0.000 0.999 1172 I CA -0.820 60.548 61.300 0.113 0.000 1.124 1172 I CB 1.690 39.713 38.000 0.037 0.000 1.289 1172 I HN 0.446 nan 8.210 nan 0.000 0.441 1173 D N 6.546 126.999 120.400 0.087 0.000 2.295 1173 D HA 0.421 5.060 4.640 -0.000 0.000 0.248 1173 D C -0.070 176.266 176.300 0.059 0.000 1.154 1173 D CA 0.008 54.067 54.000 0.099 0.000 0.857 1173 D CB 1.539 42.390 40.800 0.085 0.000 1.117 1173 D HN 0.143 nan 8.370 nan 0.000 0.468 1174 I N 2.430 123.054 120.570 0.090 0.000 2.474 1174 I HA 0.293 4.463 4.170 -0.000 0.000 0.294 1174 I C -0.106 176.075 176.117 0.106 0.000 1.005 1174 I CA -0.896 60.425 61.300 0.035 0.000 1.113 1174 I CB 1.762 39.699 38.000 -0.105 0.000 1.289 1174 I HN -0.015 nan 8.210 nan 0.000 0.436 1175 V N 6.632 126.607 119.914 0.101 0.000 2.398 1175 V HA 0.450 4.570 4.120 -0.000 0.000 0.286 1175 V C -0.012 176.133 176.094 0.085 0.000 1.026 1175 V CA -0.680 61.666 62.300 0.076 0.000 0.868 1175 V CB 2.178 34.011 31.823 0.016 0.000 0.982 1175 V HN 0.438 nan 8.190 nan 0.000 0.443 1176 V N 6.125 126.084 119.914 0.075 0.000 2.409 1176 V HA 0.403 4.523 4.120 -0.000 0.000 0.291 1176 V C -0.240 175.894 176.094 0.067 0.000 1.020 1176 V CA -0.707 61.647 62.300 0.089 0.000 0.848 1176 V CB 1.588 33.481 31.823 0.115 0.000 0.990 1176 V HN 0.566 nan 8.190 nan 0.000 0.430 1177 L N 4.368 125.640 121.223 0.082 0.000 2.416 1177 L HA 0.562 4.902 4.340 -0.000 0.000 0.272 1177 L C 0.791 177.744 176.870 0.137 0.000 1.161 1177 L CA 0.722 55.611 54.840 0.083 0.000 0.845 1177 L CB 0.959 43.077 42.059 0.098 0.000 1.119 1177 L HN 0.821 nan 8.230 nan 0.000 0.464 1178 A N 3.939 126.815 122.820 0.093 0.000 2.271 1178 A HA 0.774 5.094 4.320 -0.000 0.000 0.288 1178 A C -0.650 177.042 177.584 0.180 0.000 1.094 1178 A CA -0.268 51.809 52.037 0.068 0.000 0.828 1178 A CB 0.410 19.399 19.000 -0.018 0.000 1.091 1178 A HN 0.618 nan 8.150 nan 0.000 0.493 1179 F N -1.706 118.247 119.950 0.005 0.000 2.686 1179 F HA 0.572 5.099 4.527 -0.000 0.000 0.311 1179 F C -0.765 175.038 175.800 0.005 0.000 1.128 1179 F CA -0.967 57.036 58.000 0.006 0.000 0.946 1179 F CB 1.544 40.549 39.000 0.009 0.000 1.336 1179 F HN 0.506 nan 8.300 nan 0.000 0.457 1180 Q N 3.305 123.198 119.800 0.155 0.000 2.303 1180 Q HA 0.255 4.594 4.340 -0.000 0.000 0.257 1180 Q C -0.326 175.774 176.000 0.166 0.000 0.941 1180 Q CA -0.597 55.236 55.803 0.050 0.000 0.931 1180 Q CB 1.349 30.117 28.738 0.050 0.000 1.215 1180 Q HN 0.655 nan 8.270 nan 0.000 0.437 1181 K N 0.000 120.435 120.400 0.059 0.000 2.780 1181 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 1181 K CA 0.000 56.372 56.287 0.142 0.000 0.838 1181 K CB 0.000 32.528 32.500 0.046 0.000 1.064 1181 K HN 0.000 nan 8.250 nan 0.000 0.543