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 1oqn_1_A DATA FIRST_RESID 1026 DATA SEQUENCE RSEATLIKRF KGEGVRYKAK LIGIDEVSAA RGDKLCQDSM MKLKGVVAGA DATA SEQUENCE RSKGEHKQKI FLTISFGGIK IFDEKTGALQ HHHAVHEISY IAKDITDHRA DATA SEQUENCE FGYVCGKEGN HRFVAIKTAQ AAEPVILDLR DLFQLIYELK QREELEKKAQ 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 1026 R HA 0.000 nan 4.340 nan 0.000 0.208 1026 R C 0.000 176.302 176.300 0.004 0.000 0.893 1026 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 1026 R CB 0.000 30.303 30.300 0.005 0.000 0.687 1027 S N 1.075 116.774 115.700 -0.002 0.000 2.544 1027 S HA -0.067 4.404 4.470 0.002 0.000 0.290 1027 S C 1.433 176.044 174.600 0.019 0.000 1.276 1027 S CA 0.181 58.387 58.200 0.009 0.000 1.075 1027 S CB 0.933 64.134 63.200 0.001 0.000 0.849 1027 S HN 0.415 nan 8.310 nan 0.000 0.494 1028 E N 4.364 124.588 120.200 0.040 0.000 2.208 1028 E HA -0.261 4.090 4.350 0.002 0.000 0.202 1028 E C 1.841 178.478 176.600 0.061 0.000 1.014 1028 E CA 1.659 58.099 56.400 0.065 0.000 0.819 1028 E CB -0.387 29.355 29.700 0.071 0.000 0.735 1028 E HN 0.857 nan 8.360 nan 0.000 0.469 1029 A N 0.194 123.035 122.820 0.036 0.000 1.897 1029 A HA -0.147 4.174 4.320 0.002 0.000 0.215 1029 A C 2.432 180.023 177.584 0.012 0.000 1.181 1029 A CA 2.006 54.060 52.037 0.029 0.000 0.620 1029 A CB -0.943 18.067 19.000 0.017 0.000 0.821 1029 A HN 0.530 nan 8.150 nan 0.000 0.443 1030 T N -2.441 112.107 114.554 -0.011 0.000 2.857 1030 T HA -0.037 4.314 4.350 0.002 0.000 0.266 1030 T C 1.713 176.359 174.700 -0.090 0.000 1.048 1030 T CA 1.341 63.414 62.100 -0.045 0.000 1.139 1030 T CB -0.368 68.468 68.868 -0.053 0.000 0.874 1030 T HN 0.084 nan 8.240 nan 0.000 0.455 1031 L N 0.646 121.822 121.223 -0.079 0.000 2.141 1031 L HA 0.310 4.651 4.340 0.002 0.000 0.209 1031 L C 2.300 179.109 176.870 -0.103 0.000 1.094 1031 L CA 1.137 55.881 54.840 -0.160 0.000 0.763 1031 L CB -0.514 41.525 42.059 -0.032 0.000 0.908 1031 L HN 0.347 nan 8.230 nan 0.000 0.437 1032 I N -1.428 119.188 120.570 0.077 0.000 2.617 1032 I HA -0.230 3.941 4.170 0.002 0.000 0.256 1032 I C 2.214 178.444 176.117 0.189 0.000 1.167 1032 I CA 0.764 62.221 61.300 0.262 0.000 1.469 1032 I CB -0.226 37.910 38.000 0.227 0.000 1.098 1032 I HN 0.221 nan 8.210 nan 0.000 0.436 1033 K N 0.580 121.005 120.400 0.041 0.000 2.116 1033 K HA -0.127 4.195 4.320 0.002 0.000 0.203 1033 K C 2.236 178.805 176.600 -0.053 0.000 1.052 1033 K CA 0.716 57.011 56.287 0.013 0.000 0.952 1033 K CB -0.041 32.448 32.500 -0.020 0.000 0.729 1033 K HN 0.167 nan 8.250 nan 0.000 0.446 1034 R N 0.113 120.490 120.500 -0.205 0.000 2.096 1034 R HA -0.088 4.253 4.340 0.002 0.000 0.235 1034 R C 1.412 177.497 176.300 -0.358 0.000 1.127 1034 R CA 1.447 57.319 56.100 -0.380 0.000 0.968 1034 R CB -0.033 29.862 30.300 -0.675 0.000 0.861 1034 R HN 0.136 nan 8.270 nan 0.000 0.440 1035 F N 0.550 120.459 119.950 -0.068 0.000 2.727 1035 F HA 0.199 4.727 4.527 0.002 0.000 0.302 1035 F C 0.798 176.600 175.800 0.003 0.000 1.097 1035 F CA -0.693 57.190 58.000 -0.195 0.000 1.330 1035 F CB 0.327 38.947 39.000 -0.634 0.000 1.084 1035 F HN -0.088 nan 8.300 nan 0.000 0.578 1036 K N 1.089 121.679 120.400 0.317 0.000 2.380 1036 K HA 0.296 4.617 4.320 0.002 0.000 0.267 1036 K C 1.273 178.012 176.600 0.231 0.000 0.990 1036 K CA 0.828 57.331 56.287 0.360 0.000 0.946 1036 K CB 0.269 32.899 32.500 0.217 0.000 0.937 1036 K HN 0.270 nan 8.250 nan 0.000 0.491 1037 G N 2.917 111.847 108.800 0.216 0.000 2.660 1037 G HA2 -0.406 3.556 3.960 0.002 0.000 0.321 1037 G HA3 -0.406 3.556 3.960 0.002 0.000 0.321 1037 G C 0.682 175.662 174.900 0.133 0.000 1.246 1037 G CA 0.725 45.911 45.100 0.143 0.000 1.000 1037 G HN 0.854 nan 8.290 nan 0.000 0.550 1038 E N 2.057 122.310 120.200 0.088 0.000 2.418 1038 E HA 0.280 4.631 4.350 0.002 0.000 0.197 1038 E C 1.745 178.398 176.600 0.088 0.000 1.026 1038 E CA 0.720 57.166 56.400 0.078 0.000 0.862 1038 E CB -0.332 29.381 29.700 0.022 0.000 0.799 1038 E HN 1.491 nan 8.360 nan 0.000 0.518 1039 G N 0.770 109.628 108.800 0.098 0.000 2.682 1039 G HA2 -0.325 3.637 3.960 0.002 0.000 0.256 1039 G HA3 -0.325 3.637 3.960 0.002 0.000 0.256 1039 G C 0.075 175.013 174.900 0.064 0.000 1.333 1039 G CA -0.274 44.900 45.100 0.124 0.000 0.904 1039 G HN 0.129 nan 8.290 nan 0.000 0.569 1040 V N 1.137 121.108 119.914 0.095 0.000 2.686 1040 V HA 0.499 4.620 4.120 0.002 0.000 0.295 1040 V C 1.083 177.151 176.094 -0.043 0.000 1.055 1040 V CA 0.417 62.698 62.300 -0.031 0.000 1.050 1040 V CB 1.388 33.199 31.823 -0.019 0.000 0.984 1040 V HN 0.874 nan 8.190 nan 0.000 0.482 1041 R N 2.547 122.924 120.500 -0.205 0.000 2.589 1041 R HA 0.550 4.891 4.340 0.002 0.000 0.293 1041 R C -1.994 174.128 176.300 -0.296 0.000 0.963 1041 R CA -0.556 55.475 56.100 -0.115 0.000 0.905 1041 R CB 1.355 31.553 30.300 -0.170 0.000 1.144 1041 R HN 0.668 nan 8.270 nan 0.000 0.459 1042 Y N 1.888 122.259 120.300 0.119 0.000 2.396 1042 Y HA 0.229 4.780 4.550 0.002 0.000 0.332 1042 Y C -0.428 175.567 175.900 0.158 0.000 1.034 1042 Y CA -0.762 57.399 58.100 0.102 0.000 1.057 1042 Y CB 1.888 40.402 38.460 0.090 0.000 1.220 1042 Y HN 0.459 nan 8.280 nan 0.000 0.440 1043 K N 2.762 123.321 120.400 0.265 0.000 2.322 1043 K HA 0.813 5.134 4.320 0.002 0.000 0.283 1043 K C -0.739 175.985 176.600 0.207 0.000 1.042 1043 K CA 0.100 56.517 56.287 0.217 0.000 0.958 1043 K CB 0.459 33.035 32.500 0.125 0.000 0.984 1043 K HN 0.817 nan 8.250 nan 0.000 0.473 1044 A N 3.885 126.820 122.820 0.191 0.000 2.493 1044 A HA 0.520 4.841 4.320 0.002 0.000 0.300 1044 A C -1.648 176.005 177.584 0.115 0.000 1.152 1044 A CA -0.956 51.170 52.037 0.148 0.000 0.643 1044 A CB 1.131 20.234 19.000 0.172 0.000 1.316 1044 A HN 0.664 nan 8.150 nan 0.000 0.469 1045 K N -0.312 120.137 120.400 0.083 0.000 2.375 1045 K HA 0.587 4.908 4.320 0.002 0.000 0.249 1045 K C -1.590 175.027 176.600 0.029 0.000 0.942 1045 K CA -0.809 55.514 56.287 0.061 0.000 0.806 1045 K CB 2.422 34.957 32.500 0.058 0.000 1.227 1045 K HN 0.479 nan 8.250 nan 0.000 0.430 1046 L N 4.147 125.380 121.223 0.016 0.000 2.283 1046 L HA 0.244 4.586 4.340 0.002 0.000 0.287 1046 L C 0.541 177.394 176.870 -0.027 0.000 1.073 1046 L CA 0.429 55.254 54.840 -0.025 0.000 0.822 1046 L CB 0.146 42.193 42.059 -0.020 0.000 1.186 1046 L HN 0.754 nan 8.230 nan 0.000 0.436 1047 I N 3.792 124.330 120.570 -0.054 0.000 2.286 1047 I HA 0.168 4.339 4.170 0.002 0.000 0.245 1047 I C 1.218 177.314 176.117 -0.035 0.000 1.104 1047 I CA 1.026 62.306 61.300 -0.032 0.000 1.397 1047 I CB -0.302 37.679 38.000 -0.032 0.000 1.072 1047 I HN 0.802 nan 8.210 nan 0.000 0.417 1048 G N 0.263 109.020 108.800 -0.071 0.000 2.321 1048 G HA2 0.380 4.341 3.960 0.002 0.000 0.298 1048 G HA3 0.380 4.341 3.960 0.002 0.000 0.298 1048 G C -1.575 173.261 174.900 -0.107 0.000 1.385 1048 G CA -0.756 44.306 45.100 -0.063 0.000 0.856 1048 G HN -0.052 nan 8.290 nan 0.000 0.584 1049 I N 0.707 121.228 120.570 -0.082 0.000 2.498 1049 I HA 0.494 4.665 4.170 0.002 0.000 0.290 1049 I C -1.316 174.784 176.117 -0.028 0.000 1.032 1049 I CA -0.581 60.658 61.300 -0.102 0.000 1.073 1049 I CB 2.350 40.273 38.000 -0.128 0.000 1.251 1049 I HN 0.540 nan 8.210 nan 0.000 0.426 1050 D N 4.579 124.985 120.400 0.010 0.000 2.738 1050 D HA 0.278 4.920 4.640 0.002 0.000 0.237 1050 D C -0.993 175.332 176.300 0.042 0.000 1.123 1050 D CA -0.514 53.508 54.000 0.037 0.000 0.856 1050 D CB 1.685 42.523 40.800 0.063 0.000 1.552 1050 D HN 0.537 nan 8.370 nan 0.000 0.480 1051 E N 1.555 121.769 120.200 0.023 0.000 2.223 1051 E HA 0.468 4.820 4.350 0.002 0.000 0.282 1051 E C 0.094 176.709 176.600 0.025 0.000 1.046 1051 E CA -0.830 55.586 56.400 0.027 0.000 0.857 1051 E CB 1.186 30.895 29.700 0.016 0.000 1.055 1051 E HN 0.232 nan 8.360 nan 0.000 0.409 1052 V N 0.342 120.283 119.914 0.045 0.000 3.204 1052 V HA 0.464 4.585 4.120 0.002 0.000 0.316 1052 V C 0.914 177.015 176.094 0.012 0.000 1.160 1052 V CA -0.102 62.201 62.300 0.004 0.000 1.044 1052 V CB 1.400 33.210 31.823 -0.022 0.000 1.136 1052 V HN 0.803 nan 8.190 nan 0.000 0.455 1053 S N 0.072 115.739 115.700 -0.056 0.000 2.468 1053 S HA 0.509 4.980 4.470 0.002 0.000 0.226 1053 S C 0.912 175.387 174.600 -0.209 0.000 1.051 1053 S CA 0.455 58.618 58.200 -0.062 0.000 0.943 1053 S CB -0.083 63.080 63.200 -0.062 0.000 0.810 1053 S HN 1.719 nan 8.310 nan 0.000 0.509 1054 A N 0.665 123.289 122.820 -0.327 0.000 2.269 1054 A HA 0.909 5.231 4.320 0.002 0.000 0.327 1054 A C 1.005 178.111 177.584 -0.797 0.000 1.112 1054 A CA -0.268 51.478 52.037 -0.484 0.000 0.865 1054 A CB 0.700 19.529 19.000 -0.286 0.000 1.227 1054 A HN 0.738 nan 8.150 nan 0.000 0.498 1055 A N -0.361 122.063 122.820 -0.660 0.000 2.238 1055 A HA 0.377 4.698 4.320 0.002 0.000 0.210 1055 A C 0.960 178.463 177.584 -0.135 0.000 1.179 1055 A CA 0.851 52.698 52.037 -0.316 0.000 0.827 1055 A CB -0.188 18.830 19.000 0.030 0.000 0.856 1055 A HN 0.898 nan 8.150 nan 0.000 0.488 1056 R N -3.217 117.115 120.500 -0.280 0.000 2.907 1056 R HA 0.572 4.913 4.340 0.002 0.000 0.266 1056 R C -0.317 175.624 176.300 -0.598 0.000 1.031 1056 R CA -0.246 55.529 56.100 -0.542 0.000 0.904 1056 R CB -0.015 30.006 30.300 -0.465 0.000 1.358 1056 R HN 1.278 nan 8.270 nan 0.000 0.438 1057 G N 0.686 108.938 108.800 -0.914 0.000 3.226 1057 G HA2 -0.063 3.898 3.960 0.002 0.000 0.685 1057 G HA3 -0.063 3.898 3.960 0.002 0.000 0.685 1057 G C -0.615 174.068 174.900 -0.363 0.000 1.207 1057 G CA -0.123 44.687 45.100 -0.484 0.000 0.877 1057 G HN 0.603 nan 8.290 nan 0.000 0.585 1058 D N 1.236 121.553 120.400 -0.137 0.000 2.084 1058 D HA -0.082 4.559 4.640 0.002 0.000 0.196 1058 D C 2.406 178.686 176.300 -0.034 0.000 0.985 1058 D CA 1.184 55.201 54.000 0.028 0.000 0.826 1058 D CB 0.136 40.991 40.800 0.092 0.000 0.978 1058 D HN 0.431 nan 8.370 nan 0.000 0.456 1059 K N 0.643 121.007 120.400 -0.061 0.000 2.032 1059 K HA -0.132 4.190 4.320 0.002 0.000 0.209 1059 K C 2.165 178.692 176.600 -0.120 0.000 1.048 1059 K CA 0.326 56.569 56.287 -0.073 0.000 0.927 1059 K CB -0.705 31.756 32.500 -0.066 0.000 0.712 1059 K HN 0.120 nan 8.250 nan 0.000 0.441 1060 L N 1.039 122.172 121.223 -0.151 0.000 2.046 1060 L HA -0.163 4.178 4.340 0.002 0.000 0.208 1060 L C 2.125 178.825 176.870 -0.284 0.000 1.077 1060 L CA 1.578 56.302 54.840 -0.193 0.000 0.747 1060 L CB -0.664 41.277 42.059 -0.196 0.000 0.896 1060 L HN 0.154 nan 8.230 nan 0.000 0.432 1061 C N -1.382 117.752 119.300 -0.277 0.000 2.626 1061 C HA 0.029 4.490 4.460 0.002 0.000 0.266 1061 C C 2.483 177.225 174.990 -0.413 0.000 1.317 1061 C CA 0.023 58.770 59.018 -0.452 0.000 1.716 1061 C CB -0.854 26.847 27.740 -0.065 0.000 1.819 1061 C HN 0.609 nan 8.230 nan 0.000 0.578 1062 Q N 1.052 120.726 119.800 -0.211 0.000 2.259 1062 Q HA -0.090 4.251 4.340 0.002 0.000 0.201 1062 Q C 1.243 177.154 176.000 -0.149 0.000 0.938 1062 Q CA 1.084 56.819 55.803 -0.113 0.000 0.872 1062 Q CB 0.006 28.717 28.738 -0.045 0.000 0.971 1062 Q HN 0.494 nan 8.270 nan 0.000 0.494 1063 D N 0.244 120.535 120.400 -0.182 0.000 2.103 1063 D HA -0.105 4.536 4.640 0.002 0.000 0.199 1063 D C 1.870 178.053 176.300 -0.195 0.000 0.978 1063 D CA 1.179 55.087 54.000 -0.155 0.000 0.829 1063 D CB -0.202 40.514 40.800 -0.140 0.000 0.981 1063 D HN 0.122 nan 8.370 nan 0.000 0.464 1064 S N 0.021 115.519 115.700 -0.337 0.000 2.400 1064 S HA -0.192 4.280 4.470 0.002 0.000 0.232 1064 S C 1.824 176.282 174.600 -0.236 0.000 1.025 1064 S CA 1.095 59.079 58.200 -0.361 0.000 0.993 1064 S CB -0.144 62.667 63.200 -0.649 0.000 0.808 1064 S HN 0.098 nan 8.310 nan 0.000 0.478 1065 M N 0.962 120.417 119.600 -0.242 0.000 2.099 1065 M HA 0.066 4.548 4.480 0.002 0.000 0.262 1065 M C 1.938 178.247 176.300 0.014 0.000 1.067 1065 M CA 1.728 57.051 55.300 0.037 0.000 1.124 1065 M CB -0.525 32.129 32.600 0.089 0.000 1.353 1065 M HN 0.236 nan 8.290 nan 0.000 0.410 1066 M N 0.107 119.691 119.600 -0.027 0.000 2.149 1066 M HA -0.225 4.257 4.480 0.002 0.000 0.261 1066 M C 2.193 178.483 176.300 -0.017 0.000 1.064 1066 M CA 1.686 56.976 55.300 -0.016 0.000 1.102 1066 M CB -1.086 31.498 32.600 -0.027 0.000 1.369 1066 M HN 0.433 nan 8.290 nan 0.000 0.408 1067 K N 0.391 120.771 120.400 -0.034 0.000 2.057 1067 K HA -0.137 4.185 4.320 0.002 0.000 0.206 1067 K C 1.919 178.514 176.600 -0.008 0.000 1.050 1067 K CA 1.069 57.340 56.287 -0.027 0.000 0.935 1067 K CB -0.050 32.424 32.500 -0.042 0.000 0.715 1067 K HN 0.316 nan 8.250 nan 0.000 0.439 1068 L N 0.912 122.139 121.223 0.007 0.000 2.072 1068 L HA -0.144 4.197 4.340 0.002 0.000 0.205 1068 L C 2.494 179.373 176.870 0.015 0.000 1.079 1068 L CA 0.985 55.836 54.840 0.020 0.000 0.752 1068 L CB -0.386 41.702 42.059 0.049 0.000 0.906 1068 L HN 0.068 nan 8.230 nan 0.000 0.436 1069 K N 0.417 120.829 120.400 0.020 0.000 2.103 1069 K HA -0.117 4.205 4.320 0.002 0.000 0.207 1069 K C 2.087 178.692 176.600 0.008 0.000 1.048 1069 K CA 1.496 57.794 56.287 0.017 0.000 0.930 1069 K CB -0.687 31.828 32.500 0.024 0.000 0.716 1069 K HN 0.407 nan 8.250 nan 0.000 0.444 1070 G N 1.213 110.015 108.800 0.004 0.000 2.408 1070 G HA2 -0.175 3.786 3.960 0.002 0.000 0.217 1070 G HA3 -0.175 3.786 3.960 0.002 0.000 0.217 1070 G C 1.699 176.596 174.900 -0.004 0.000 1.150 1070 G CA 0.655 45.754 45.100 -0.002 0.000 0.776 1070 G HN 0.109 nan 8.290 nan 0.000 0.542 1071 V N 0.521 120.433 119.914 -0.004 0.000 2.343 1071 V HA -0.158 3.963 4.120 0.002 0.000 0.247 1071 V C 2.968 179.057 176.094 -0.008 0.000 1.051 1071 V CA 1.358 63.654 62.300 -0.006 0.000 1.036 1071 V CB -0.508 31.313 31.823 -0.004 0.000 0.654 1071 V HN 0.231 nan 8.190 nan 0.000 0.451 1072 V N 0.345 120.257 119.914 -0.005 0.000 2.295 1072 V HA -0.276 3.845 4.120 0.002 0.000 0.246 1072 V C 2.759 178.845 176.094 -0.014 0.000 1.049 1072 V CA 2.125 64.420 62.300 -0.007 0.000 1.024 1072 V CB -1.092 30.732 31.823 0.002 0.000 0.648 1072 V HN 0.560 nan 8.190 nan 0.000 0.447 1073 A N 0.411 123.227 122.820 -0.008 0.000 1.883 1073 A HA -0.163 4.158 4.320 0.002 0.000 0.217 1073 A C 2.419 179.993 177.584 -0.017 0.000 1.186 1073 A CA 2.128 54.159 52.037 -0.009 0.000 0.624 1073 A CB -1.336 17.663 19.000 -0.002 0.000 0.822 1073 A HN 0.557 nan 8.150 nan 0.000 0.444 1074 G N -0.883 107.908 108.800 -0.015 0.000 2.448 1074 G HA2 0.047 4.008 3.960 0.002 0.000 0.219 1074 G HA3 0.047 4.008 3.960 0.002 0.000 0.219 1074 G C 1.594 176.478 174.900 -0.026 0.000 1.127 1074 G CA 1.292 46.382 45.100 -0.017 0.000 0.766 1074 G HN 0.841 nan 8.290 nan 0.000 0.552 1075 A N 0.606 123.408 122.820 -0.031 0.000 2.014 1075 A HA 0.113 4.434 4.320 0.002 0.000 0.218 1075 A C 2.344 179.884 177.584 -0.073 0.000 1.163 1075 A CA 0.987 52.997 52.037 -0.045 0.000 0.652 1075 A CB -0.295 18.680 19.000 -0.042 0.000 0.808 1075 A HN 0.337 nan 8.150 nan 0.000 0.449 1076 R N 0.526 120.980 120.500 -0.077 0.000 2.159 1076 R HA -0.134 4.207 4.340 0.002 0.000 0.237 1076 R C 2.315 178.564 176.300 -0.085 0.000 1.131 1076 R CA 1.554 57.589 56.100 -0.108 0.000 0.982 1076 R CB -0.390 29.867 30.300 -0.072 0.000 0.868 1076 R HN 0.724 nan 8.270 nan 0.000 0.453 1077 S N 0.628 116.296 115.700 -0.053 0.000 2.474 1077 S HA -0.067 4.404 4.470 0.002 0.000 0.235 1077 S C 1.161 175.740 174.600 -0.036 0.000 0.997 1077 S CA 0.769 58.947 58.200 -0.036 0.000 0.949 1077 S CB 0.080 63.266 63.200 -0.023 0.000 0.766 1077 S HN 0.284 nan 8.310 nan 0.000 0.517 1078 K N 0.863 121.234 120.400 -0.049 0.000 2.498 1078 K HA 0.376 4.698 4.320 0.002 0.000 0.207 1078 K C 0.808 177.376 176.600 -0.053 0.000 1.033 1078 K CA 0.143 56.407 56.287 -0.039 0.000 1.138 1078 K CB 0.284 32.766 32.500 -0.030 0.000 0.860 1078 K HN 0.384 nan 8.250 nan 0.000 0.490 1079 G N 2.039 110.788 108.800 -0.086 0.000 2.249 1079 G HA2 -0.248 3.714 3.960 0.002 0.000 0.273 1079 G HA3 -0.248 3.714 3.960 0.002 0.000 0.273 1079 G C -0.235 174.529 174.900 -0.226 0.000 1.036 1079 G CA 0.147 45.175 45.100 -0.120 0.000 0.824 1079 G HN 0.292 nan 8.290 nan 0.000 0.504 1080 E N 0.182 120.223 120.200 -0.265 0.000 2.349 1080 E HA 0.528 4.879 4.350 0.002 0.000 0.262 1080 E C 0.188 176.488 176.600 -0.500 0.000 1.088 1080 E CA -0.122 56.140 56.400 -0.230 0.000 0.899 1080 E CB 0.897 30.528 29.700 -0.115 0.000 1.044 1080 E HN 0.548 nan 8.360 nan 0.000 0.420 1081 H N 0.305 119.384 119.070 0.015 0.000 2.996 1081 H HA 0.260 4.818 4.556 0.002 0.000 0.368 1081 H C -0.282 175.056 175.328 0.018 0.000 1.185 1081 H CA -0.639 55.419 56.048 0.017 0.000 1.160 1081 H CB 1.603 31.377 29.762 0.019 0.000 1.820 1081 H HN 0.169 nan 8.280 nan 0.000 0.547 1082 K N 1.295 121.779 120.400 0.140 0.000 2.258 1082 K HA 0.043 4.364 4.320 0.002 0.000 0.264 1082 K C 0.479 177.132 176.600 0.088 0.000 1.007 1082 K CA -0.234 56.103 56.287 0.084 0.000 0.941 1082 K CB 1.172 33.709 32.500 0.062 0.000 0.966 1082 K HN 0.456 nan 8.250 nan 0.000 0.480 1083 Q N 2.790 122.628 119.800 0.063 0.000 2.286 1083 Q HA 0.003 4.344 4.340 0.002 0.000 0.267 1083 Q C -0.976 175.060 176.000 0.060 0.000 1.028 1083 Q CA 0.108 55.946 55.803 0.059 0.000 0.901 1083 Q CB 0.545 29.312 28.738 0.049 0.000 1.183 1083 Q HN 0.275 nan 8.270 nan 0.000 0.392 1084 K N 5.238 125.676 120.400 0.064 0.000 2.379 1084 K HA 0.276 4.597 4.320 0.002 0.000 0.284 1084 K C -0.029 176.625 176.600 0.089 0.000 1.044 1084 K CA 0.119 56.451 56.287 0.075 0.000 0.974 1084 K CB 0.297 32.839 32.500 0.069 0.000 0.962 1084 K HN 0.531 nan 8.250 nan 0.000 0.474 1085 I N -1.081 119.553 120.570 0.108 0.000 3.264 1085 I HA 0.684 4.856 4.170 0.002 0.000 0.315 1085 I C -1.045 175.200 176.117 0.214 0.000 1.154 1085 I CA -1.499 59.863 61.300 0.104 0.000 0.962 1085 I CB 1.745 39.775 38.000 0.050 0.000 1.265 1085 I HN 0.463 nan 8.210 nan 0.000 0.463 1086 F N 2.543 122.587 119.950 0.155 0.000 2.578 1086 F HA 0.855 5.383 4.527 0.002 0.000 0.311 1086 F C -1.585 174.358 175.800 0.238 0.000 1.094 1086 F CA -1.175 56.916 58.000 0.151 0.000 0.923 1086 F CB 1.442 40.485 39.000 0.071 0.000 1.230 1086 F HN 0.614 nan 8.300 nan 0.000 0.450 1087 L N 1.200 122.683 121.223 0.434 0.000 2.354 1087 L HA 1.005 5.346 4.340 0.002 0.000 0.264 1087 L C -0.472 176.648 176.870 0.417 0.000 1.008 1087 L CA -0.654 54.402 54.840 0.360 0.000 0.819 1087 L CB 2.055 44.271 42.059 0.262 0.000 1.339 1087 L HN 0.910 nan 8.230 nan 0.000 0.420 1088 T N -0.008 114.761 114.554 0.360 0.000 2.856 1088 T HA 0.769 5.120 4.350 0.002 0.000 0.283 1088 T C -0.441 174.360 174.700 0.168 0.000 1.008 1088 T CA -0.598 61.670 62.100 0.280 0.000 0.997 1088 T CB 1.447 70.492 68.868 0.293 0.000 0.992 1088 T HN 0.560 nan 8.240 nan 0.000 0.454 1089 I N 3.595 124.247 120.570 0.137 0.000 2.382 1089 I HA 0.599 4.770 4.170 0.002 0.000 0.286 1089 I C 0.425 176.524 176.117 -0.031 0.000 1.002 1089 I CA -0.277 61.016 61.300 -0.011 0.000 1.135 1089 I CB 0.803 38.782 38.000 -0.035 0.000 1.288 1089 I HN 1.108 nan 8.210 nan 0.000 0.448 1090 S N 4.580 120.200 115.700 -0.133 0.000 2.757 1090 S HA 0.477 4.949 4.470 0.002 0.000 0.285 1090 S C 0.246 174.735 174.600 -0.186 0.000 1.196 1090 S CA -0.571 57.562 58.200 -0.113 0.000 0.856 1090 S CB 0.872 64.117 63.200 0.075 0.000 1.212 1090 S HN 0.212 nan 8.310 nan 0.000 0.516 1091 F N 1.512 121.504 119.950 0.071 0.000 2.546 1091 F HA 0.230 4.758 4.527 0.002 0.000 0.298 1091 F C 2.330 178.185 175.800 0.091 0.000 1.120 1091 F CA 1.143 59.190 58.000 0.078 0.000 1.456 1091 F CB -0.475 38.590 39.000 0.108 0.000 1.088 1091 F HN 0.819 nan 8.300 nan 0.000 0.572 1092 G N -0.945 107.979 108.800 0.207 0.000 2.985 1092 G HA2 0.408 4.369 3.960 0.002 0.000 0.209 1092 G HA3 0.408 4.369 3.960 0.002 0.000 0.209 1092 G C 1.069 176.077 174.900 0.179 0.000 1.165 1092 G CA 0.445 45.661 45.100 0.193 0.000 0.776 1092 G HN 0.666 nan 8.290 nan 0.000 0.541 1093 G N -0.047 108.808 108.800 0.091 0.000 2.481 1093 G HA2 -0.200 3.761 3.960 0.002 0.000 0.230 1093 G HA3 -0.200 3.761 3.960 0.002 0.000 0.230 1093 G C -0.340 174.557 174.900 -0.005 0.000 1.210 1093 G CA -0.254 44.884 45.100 0.063 0.000 0.936 1093 G HN 0.497 nan 8.290 nan 0.000 0.583 1094 I N 1.474 122.045 120.570 0.002 0.000 2.354 1094 I HA 0.483 4.654 4.170 0.002 0.000 0.292 1094 I C 0.193 176.279 176.117 -0.051 0.000 0.989 1094 I CA -0.492 60.776 61.300 -0.054 0.000 1.188 1094 I CB 1.723 39.607 38.000 -0.194 0.000 1.342 1094 I HN 0.342 nan 8.210 nan 0.000 0.457 1095 K N 6.805 127.172 120.400 -0.056 0.000 2.316 1095 K HA 0.666 4.987 4.320 0.002 0.000 0.251 1095 K C -1.099 175.404 176.600 -0.162 0.000 0.934 1095 K CA -0.674 55.491 56.287 -0.203 0.000 0.802 1095 K CB 2.845 35.166 32.500 -0.299 0.000 1.171 1095 K HN 0.466 nan 8.250 nan 0.000 0.426 1096 I N 3.537 123.923 120.570 -0.308 0.000 2.362 1096 I HA 0.335 4.506 4.170 0.002 0.000 0.289 1096 I C -1.002 174.857 176.117 -0.430 0.000 0.994 1096 I CA -0.690 60.492 61.300 -0.197 0.000 1.158 1096 I CB 0.648 38.625 38.000 -0.038 0.000 1.315 1096 I HN 0.359 nan 8.210 nan 0.000 0.451 1097 F N 3.803 123.448 119.950 -0.509 0.000 2.480 1097 F HA 0.295 4.823 4.527 0.002 0.000 0.329 1097 F C 0.611 176.096 175.800 -0.525 0.000 1.091 1097 F CA -0.858 56.747 58.000 -0.658 0.000 0.972 1097 F CB 1.104 39.324 39.000 -1.301 0.000 1.150 1097 F HN 0.402 nan 8.300 nan 0.000 0.467 1098 D N 2.686 123.038 120.400 -0.080 0.000 2.383 1098 D HA -0.029 4.612 4.640 0.002 0.000 0.252 1098 D C 0.928 177.274 176.300 0.078 0.000 1.166 1098 D CA 0.228 54.226 54.000 -0.004 0.000 0.879 1098 D CB 1.060 41.870 40.800 0.017 0.000 1.164 1098 D HN 0.886 nan 8.370 nan 0.000 0.462 1099 E N 3.951 124.234 120.200 0.139 0.000 2.077 1099 E HA -0.234 4.117 4.350 0.002 0.000 0.193 1099 E C 1.668 178.376 176.600 0.180 0.000 0.989 1099 E CA 1.043 57.597 56.400 0.256 0.000 0.800 1099 E CB 0.211 30.036 29.700 0.209 0.000 0.746 1099 E HN 0.480 nan 8.360 nan 0.000 0.452 1100 K N -0.387 120.081 120.400 0.113 0.000 2.001 1100 K HA -0.118 4.203 4.320 0.002 0.000 0.208 1100 K C 2.136 178.785 176.600 0.082 0.000 1.048 1100 K CA 1.939 58.274 56.287 0.081 0.000 0.932 1100 K CB -0.150 32.383 32.500 0.056 0.000 0.715 1100 K HN 0.245 nan 8.250 nan 0.000 0.437 1101 T N -3.556 111.048 114.554 0.083 0.000 3.060 1101 T HA 0.202 4.553 4.350 0.002 0.000 0.249 1101 T C 1.279 176.046 174.700 0.111 0.000 1.079 1101 T CA 0.600 62.747 62.100 0.078 0.000 1.013 1101 T CB 0.457 69.358 68.868 0.055 0.000 0.975 1101 T HN 0.451 nan 8.240 nan 0.000 0.518 1102 G N 1.566 110.466 108.800 0.166 0.000 2.196 1102 G HA2 -0.173 3.788 3.960 0.002 0.000 0.268 1102 G HA3 -0.173 3.788 3.960 0.002 0.000 0.268 1102 G C 0.406 175.457 174.900 0.252 0.000 0.975 1102 G CA 0.113 45.362 45.100 0.249 0.000 0.648 1102 G HN 1.317 nan 8.290 nan 0.000 0.538 1103 A N -0.066 122.842 122.820 0.147 0.000 2.488 1103 A HA 0.592 4.913 4.320 0.002 0.000 0.249 1103 A C 0.528 178.126 177.584 0.025 0.000 1.083 1103 A CA 0.230 52.326 52.037 0.097 0.000 0.768 1103 A CB 0.531 19.548 19.000 0.028 0.000 1.017 1103 A HN 1.505 nan 8.150 nan 0.000 0.496 1104 L N 2.443 123.627 121.223 -0.065 0.000 2.433 1104 L HA 0.156 4.497 4.340 0.002 0.000 0.275 1104 L C 1.024 177.685 176.870 -0.350 0.000 1.128 1104 L CA 0.883 55.444 54.840 -0.466 0.000 0.875 1104 L CB 0.347 42.106 42.059 -0.500 0.000 1.171 1104 L HN 0.856 nan 8.230 nan 0.000 0.463 1105 Q N 3.875 123.439 119.800 -0.394 0.000 2.396 1105 Q HA 0.232 4.573 4.340 0.002 0.000 0.220 1105 Q C -0.455 175.133 176.000 -0.687 0.000 0.900 1105 Q CA 0.314 55.857 55.803 -0.433 0.000 0.925 1105 Q CB 0.747 29.281 28.738 -0.340 0.000 1.065 1105 Q HN 0.630 nan 8.270 nan 0.000 0.535 1106 H N -0.566 118.328 119.070 -0.294 0.000 2.856 1106 H HA 0.299 4.856 4.556 0.002 0.000 0.355 1106 H C -1.572 173.518 175.328 -0.396 0.000 1.079 1106 H CA -0.379 55.470 56.048 -0.331 0.000 1.240 1106 H CB 1.500 31.028 29.762 -0.390 0.000 1.701 1106 H HN 0.130 nan 8.280 nan 0.000 0.527 1107 H N 2.978 121.852 119.070 -0.326 0.000 2.970 1107 H HA 0.292 4.849 4.556 0.002 0.000 0.315 1107 H C -1.031 174.249 175.328 -0.081 0.000 0.992 1107 H CA -0.516 55.391 56.048 -0.235 0.000 1.363 1107 H CB 0.604 30.281 29.762 -0.141 0.000 1.532 1107 H HN 0.703 nan 8.280 nan 0.000 0.514 1108 H N 3.798 123.033 119.070 0.274 0.000 2.673 1108 H HA 0.354 4.911 4.556 0.002 0.000 0.293 1108 H C -0.011 175.363 175.328 0.076 0.000 1.065 1108 H CA -0.767 55.353 56.048 0.119 0.000 1.236 1108 H CB 1.161 31.024 29.762 0.167 0.000 1.389 1108 H HN 0.689 nan 8.280 nan 0.000 0.481 1109 A N 2.667 125.509 122.820 0.037 0.000 2.520 1109 A HA 0.006 4.327 4.320 0.002 0.000 0.235 1109 A C 1.546 179.024 177.584 -0.176 0.000 1.065 1109 A CA -0.312 51.656 52.037 -0.115 0.000 0.764 1109 A CB 0.299 19.027 19.000 -0.454 0.000 1.002 1109 A HN 0.658 nan 8.150 nan 0.000 0.502 1110 V N 1.935 121.804 119.914 -0.076 0.000 2.282 1110 V HA -0.339 3.782 4.120 0.002 0.000 0.249 1110 V C 2.203 178.227 176.094 -0.116 0.000 1.057 1110 V CA 2.875 65.170 62.300 -0.009 0.000 1.032 1110 V CB -1.512 30.390 31.823 0.130 0.000 0.645 1110 V HN 1.174 nan 8.190 nan 0.000 0.447 1111 H N -0.085 118.993 119.070 0.012 0.000 2.545 1111 H HA -0.013 4.544 4.556 0.002 0.000 0.282 1111 H C 1.762 177.079 175.328 -0.019 0.000 1.020 1111 H CA 1.370 57.409 56.048 -0.015 0.000 1.243 1111 H CB -0.429 29.337 29.762 0.007 0.000 1.377 1111 H HN 0.537 nan 8.280 nan 0.000 0.581 1112 E N 0.541 120.619 120.200 -0.203 0.000 2.452 1112 E HA 0.185 4.537 4.350 0.002 0.000 0.197 1112 E C -0.041 176.537 176.600 -0.037 0.000 1.022 1112 E CA -0.123 56.223 56.400 -0.089 0.000 0.890 1112 E CB 0.578 30.198 29.700 -0.134 0.000 0.918 1112 E HN 0.484 nan 8.360 nan 0.000 0.496 1113 I N 1.724 122.265 120.570 -0.049 0.000 2.342 1113 I HA -0.001 4.171 4.170 0.002 0.000 0.291 1113 I C 1.163 177.253 176.117 -0.046 0.000 1.010 1113 I CA -0.099 61.209 61.300 0.013 0.000 1.308 1113 I CB 1.486 39.508 38.000 0.037 0.000 1.400 1113 I HN 0.038 nan 8.210 nan 0.000 0.488 1114 S N 5.402 121.152 115.700 0.083 0.000 2.545 1114 S HA 0.120 4.591 4.470 0.002 0.000 0.232 1114 S C 0.024 174.746 174.600 0.204 0.000 1.070 1114 S CA -0.023 58.237 58.200 0.100 0.000 0.923 1114 S CB 0.207 63.504 63.200 0.161 0.000 0.806 1114 S HN 0.582 nan 8.310 nan 0.000 0.506 1115 Y N 0.765 121.138 120.300 0.121 0.000 2.504 1115 Y HA 0.634 5.185 4.550 0.002 0.000 0.344 1115 Y C -1.669 174.388 175.900 0.263 0.000 1.023 1115 Y CA -1.373 56.825 58.100 0.163 0.000 1.020 1115 Y CB 1.397 39.938 38.460 0.135 0.000 1.282 1115 Y HN 0.052 nan 8.280 nan 0.000 0.454 1116 I N 4.505 124.981 120.570 -0.156 0.000 2.474 1116 I HA 0.764 4.935 4.170 0.002 0.000 0.294 1116 I C -0.657 175.380 176.117 -0.134 0.000 1.005 1116 I CA -0.721 60.598 61.300 0.032 0.000 1.113 1116 I CB 1.183 39.221 38.000 0.064 0.000 1.289 1116 I HN 0.723 nan 8.210 nan 0.000 0.436 1117 A N 6.798 129.723 122.820 0.175 0.000 2.465 1117 A HA 0.581 4.902 4.320 0.002 0.000 0.292 1117 A C -0.417 177.332 177.584 0.275 0.000 1.041 1117 A CA -0.855 51.308 52.037 0.211 0.000 0.718 1117 A CB 1.544 20.777 19.000 0.388 0.000 1.266 1117 A HN 0.696 nan 8.150 nan 0.000 0.403 1118 K N 1.055 121.573 120.400 0.197 0.000 2.127 1118 K HA 0.550 4.872 4.320 0.002 0.000 0.240 1118 K C -0.968 175.745 176.600 0.188 0.000 1.024 1118 K CA -0.705 55.705 56.287 0.205 0.000 0.918 1118 K CB 0.798 33.368 32.500 0.117 0.000 1.108 1118 K HN 0.480 nan 8.250 nan 0.000 0.485 1119 D N 0.720 121.223 120.400 0.172 0.000 2.329 1119 D HA 0.119 4.760 4.640 0.002 0.000 0.232 1119 D C 0.785 177.151 176.300 0.110 0.000 1.088 1119 D CA -0.812 53.271 54.000 0.138 0.000 0.835 1119 D CB 0.921 41.802 40.800 0.136 0.000 1.078 1119 D HN 0.514 nan 8.370 nan 0.000 0.495 1120 I N 1.982 122.604 120.570 0.087 0.000 2.226 1120 I HA -0.105 4.067 4.170 0.002 0.000 0.245 1120 I C 1.931 178.086 176.117 0.063 0.000 1.100 1120 I CA 1.466 62.807 61.300 0.069 0.000 1.374 1120 I CB -1.598 36.433 38.000 0.052 0.000 1.057 1120 I HN 0.454 nan 8.210 nan 0.000 0.413 1121 T N -2.757 111.834 114.554 0.061 0.000 3.169 1121 T HA 0.143 4.494 4.350 0.002 0.000 0.250 1121 T C 0.338 175.084 174.700 0.078 0.000 1.111 1121 T CA -0.025 62.108 62.100 0.054 0.000 1.010 1121 T CB -0.530 68.362 68.868 0.041 0.000 0.984 1121 T HN 0.408 nan 8.240 nan 0.000 0.537 1122 D N 1.184 121.649 120.400 0.109 0.000 2.613 1122 D HA 0.118 4.759 4.640 0.002 0.000 0.230 1122 D C 0.465 176.887 176.300 0.203 0.000 1.365 1122 D CA -0.568 53.526 54.000 0.157 0.000 0.976 1122 D CB 1.022 41.894 40.800 0.120 0.000 1.415 1122 D HN 0.571 nan 8.370 nan 0.000 0.589 1123 H N 1.542 120.640 119.070 0.045 0.000 2.563 1123 H HA 0.235 4.792 4.556 0.002 0.000 0.272 1123 H C 0.600 175.957 175.328 0.048 0.000 1.005 1123 H CA 0.352 56.425 56.048 0.041 0.000 1.171 1123 H CB 0.450 30.228 29.762 0.027 0.000 1.351 1123 H HN 0.022 nan 8.280 nan 0.000 0.602 1124 R N 0.736 121.139 120.500 -0.162 0.000 2.586 1124 R HA 0.500 4.841 4.340 0.002 0.000 0.336 1124 R C -0.762 175.548 176.300 0.017 0.000 1.060 1124 R CA 0.174 56.164 56.100 -0.183 0.000 1.079 1124 R CB 1.280 31.432 30.300 -0.247 0.000 1.317 1124 R HN 0.316 nan 8.270 nan 0.000 0.568 1125 A N 1.038 123.915 122.820 0.096 0.000 2.486 1125 A HA 0.715 5.036 4.320 0.002 0.000 0.300 1125 A C -0.975 176.769 177.584 0.266 0.000 1.048 1125 A CA -0.730 51.399 52.037 0.154 0.000 0.696 1125 A CB 1.118 20.175 19.000 0.095 0.000 1.278 1125 A HN 0.282 nan 8.150 nan 0.000 0.405 1126 F N -0.075 119.886 119.950 0.018 0.000 2.745 1126 F HA 0.942 5.470 4.527 0.002 0.000 0.316 1126 F C -0.002 175.806 175.800 0.013 0.000 1.155 1126 F CA -0.334 57.690 58.000 0.040 0.000 0.937 1126 F CB 1.111 40.113 39.000 0.004 0.000 1.361 1126 F HN 1.103 nan 8.300 nan 0.000 0.472 1127 G N -0.158 108.538 108.800 -0.173 0.000 2.682 1127 G HA2 0.644 4.605 3.960 0.002 0.000 0.290 1127 G HA3 0.644 4.605 3.960 0.002 0.000 0.290 1127 G C -2.486 172.302 174.900 -0.186 0.000 1.425 1127 G CA -0.604 44.127 45.100 -0.616 0.000 0.807 1127 G HN 1.482 nan 8.290 nan 0.000 0.482 1128 Y N -2.443 117.525 120.300 -0.553 0.000 2.641 1128 Y HA 0.682 5.233 4.550 0.002 0.000 0.333 1128 Y C -1.225 174.595 175.900 -0.133 0.000 1.174 1128 Y CA -1.582 56.452 58.100 -0.110 0.000 1.057 1128 Y CB 1.133 39.609 38.460 0.026 0.000 1.322 1128 Y HN 0.487 nan 8.280 nan 0.000 0.457 1129 V N 2.519 122.565 119.914 0.220 0.000 2.394 1129 V HA 0.463 4.585 4.120 0.002 0.000 0.282 1129 V C 0.085 176.276 176.094 0.162 0.000 1.031 1129 V CA -0.644 61.751 62.300 0.158 0.000 0.881 1129 V CB 0.886 32.866 31.823 0.262 0.000 0.982 1129 V HN 1.064 nan 8.190 nan 0.000 0.451 1130 C N 4.670 123.965 119.300 -0.009 0.000 2.397 1130 C HA 1.017 5.478 4.460 0.002 0.000 0.343 1130 C C 0.453 175.381 174.990 -0.104 0.000 1.188 1130 C CA 0.579 59.534 59.018 -0.106 0.000 1.992 1130 C CB 0.289 27.716 27.740 -0.521 0.000 2.358 1130 C HN 1.711 nan 8.230 nan 0.000 0.518 1131 G N 4.183 112.912 108.800 -0.117 0.000 2.484 1131 G HA2 0.127 4.088 3.960 0.002 0.000 0.685 1131 G HA3 0.127 4.088 3.960 0.002 0.000 0.685 1131 G C -1.490 173.296 174.900 -0.189 0.000 1.294 1131 G CA -0.875 44.128 45.100 -0.160 0.000 0.879 1131 G HN 0.955 nan 8.290 nan 0.000 0.646 1132 K N 0.467 120.748 120.400 -0.198 0.000 2.090 1132 K HA 0.346 4.667 4.320 0.002 0.000 0.250 1132 K C 0.372 176.786 176.600 -0.310 0.000 1.004 1132 K CA -0.747 55.442 56.287 -0.164 0.000 0.919 1132 K CB 0.654 33.101 32.500 -0.089 0.000 1.045 1132 K HN 0.569 nan 8.250 nan 0.000 0.471 1133 E N 0.414 120.511 120.200 -0.172 0.000 2.765 1133 E HA -0.105 4.246 4.350 0.002 0.000 0.256 1133 E C 0.939 177.462 176.600 -0.127 0.000 0.935 1133 E CA 1.000 57.334 56.400 -0.110 0.000 0.954 1133 E CB -0.077 29.625 29.700 0.003 0.000 0.908 1133 E HN 0.892 nan 8.360 nan 0.000 0.500 1134 G N 3.519 112.289 108.800 -0.049 0.000 2.159 1134 G HA2 -0.341 3.620 3.960 0.002 0.000 0.256 1134 G HA3 -0.341 3.620 3.960 0.002 0.000 0.256 1134 G C 0.475 175.345 174.900 -0.050 0.000 0.977 1134 G CA 0.500 45.607 45.100 0.012 0.000 0.652 1134 G HN 0.537 nan 8.290 nan 0.000 0.531 1135 N N -0.213 118.348 118.700 -0.230 0.000 2.622 1135 N HA 0.276 5.017 4.740 0.002 0.000 0.293 1135 N C 0.083 175.475 175.510 -0.197 0.000 1.788 1135 N CA -0.317 52.643 53.050 -0.149 0.000 0.860 1135 N CB 0.256 38.670 38.487 -0.122 0.000 1.388 1135 N HN 0.480 nan 8.380 nan 0.000 0.496 1136 H N 0.219 119.278 119.070 -0.019 0.000 2.679 1136 H HA 0.521 5.078 4.556 0.002 0.000 0.369 1136 H C 0.190 175.500 175.328 -0.029 0.000 1.178 1136 H CA 0.264 56.300 56.048 -0.021 0.000 1.419 1136 H CB 0.764 30.523 29.762 -0.005 0.000 1.458 1136 H HN 0.067 nan 8.280 nan 0.000 0.605 1137 R N 1.004 121.553 120.500 0.081 0.000 2.626 1137 R HA 0.277 4.619 4.340 0.002 0.000 0.274 1137 R C -1.655 174.641 176.300 -0.006 0.000 1.031 1137 R CA -0.880 55.223 56.100 0.005 0.000 0.898 1137 R CB 1.978 32.224 30.300 -0.091 0.000 1.222 1137 R HN 0.442 nan 8.270 nan 0.000 0.455 1138 F N 2.990 122.850 119.950 -0.150 0.000 2.411 1138 F HA 0.418 4.946 4.527 0.002 0.000 0.352 1138 F C -0.663 174.955 175.800 -0.304 0.000 1.123 1138 F CA -0.686 57.191 58.000 -0.205 0.000 1.044 1138 F CB 1.274 40.196 39.000 -0.130 0.000 1.135 1138 F HN 0.123 nan 8.300 nan 0.000 0.461 1139 V N 5.991 125.245 119.914 -1.099 0.000 2.394 1139 V HA 0.738 4.860 4.120 0.002 0.000 0.282 1139 V C 0.050 175.484 176.094 -1.100 0.000 1.031 1139 V CA -0.674 61.045 62.300 -0.967 0.000 0.881 1139 V CB 0.945 32.094 31.823 -1.123 0.000 0.982 1139 V HN 0.941 nan 8.190 nan 0.000 0.451 1140 A N 5.864 128.317 122.820 -0.611 0.000 2.318 1140 A HA 0.923 5.245 4.320 0.002 0.000 0.324 1140 A C -0.975 176.393 177.584 -0.360 0.000 1.170 1140 A CA -0.423 51.348 52.037 -0.444 0.000 0.810 1140 A CB 0.737 19.681 19.000 -0.093 0.000 1.198 1140 A HN 0.669 nan 8.150 nan 0.000 0.484 1141 I N 1.132 121.447 120.570 -0.424 0.000 2.608 1141 I HA 0.431 4.602 4.170 0.002 0.000 0.295 1141 I C -0.198 175.868 176.117 -0.084 0.000 1.049 1141 I CA -0.377 60.761 61.300 -0.271 0.000 1.063 1141 I CB 2.453 40.238 38.000 -0.358 0.000 1.248 1141 I HN 0.580 nan 8.210 nan 0.000 0.424 1142 K N 4.240 124.640 120.400 0.001 0.000 2.404 1142 K HA 0.503 4.824 4.320 0.002 0.000 0.257 1142 K C -0.474 176.172 176.600 0.076 0.000 1.026 1142 K CA -0.388 55.926 56.287 0.046 0.000 0.951 1142 K CB 0.585 33.107 32.500 0.035 0.000 1.203 1142 K HN 0.741 nan 8.250 nan 0.000 0.446 1143 T N 1.005 115.619 114.554 0.101 0.000 2.899 1143 T HA 0.356 4.707 4.350 0.002 0.000 0.295 1143 T C 1.359 176.089 174.700 0.050 0.000 1.033 1143 T CA -0.280 61.877 62.100 0.094 0.000 1.084 1143 T CB 1.713 70.620 68.868 0.065 0.000 0.979 1143 T HN 0.467 nan 8.240 nan 0.000 0.532 1144 A N 1.800 124.662 122.820 0.071 0.000 1.898 1144 A HA 0.024 4.345 4.320 0.002 0.000 0.216 1144 A C 1.614 179.211 177.584 0.021 0.000 1.181 1144 A CA 0.896 52.964 52.037 0.052 0.000 0.620 1144 A CB -0.360 18.682 19.000 0.070 0.000 0.819 1144 A HN 0.816 nan 8.150 nan 0.000 0.442 1145 Q N -1.513 118.302 119.800 0.025 0.000 2.633 1145 Q HA 0.630 4.972 4.340 0.002 0.000 0.208 1145 Q C 0.212 176.166 176.000 -0.078 0.000 1.010 1145 Q CA -0.161 55.639 55.803 -0.005 0.000 0.982 1145 Q CB 0.389 29.153 28.738 0.043 0.000 1.334 1145 Q HN 0.343 nan 8.270 nan 0.000 0.508 1146 A N 0.041 122.804 122.820 -0.095 0.000 2.507 1146 A HA 0.323 4.645 4.320 0.002 0.000 0.235 1146 A C 0.765 178.267 177.584 -0.137 0.000 1.070 1146 A CA 0.757 52.704 52.037 -0.150 0.000 0.768 1146 A CB -0.049 18.924 19.000 -0.045 0.000 1.011 1146 A HN 0.723 nan 8.150 nan 0.000 0.502 1147 A N -0.082 122.654 122.820 -0.140 0.000 2.218 1147 A HA 0.085 4.406 4.320 0.002 0.000 0.209 1147 A C 1.742 179.153 177.584 -0.289 0.000 1.168 1147 A CA 0.878 52.789 52.037 -0.209 0.000 0.804 1147 A CB -0.295 18.680 19.000 -0.042 0.000 0.834 1147 A HN 0.882 nan 8.150 nan 0.000 0.482 1148 E N 0.644 120.748 120.200 -0.160 0.000 2.033 1148 E HA -0.173 4.178 4.350 0.002 0.000 0.199 1148 E C -0.531 175.962 176.600 -0.179 0.000 1.011 1148 E CA 2.003 58.324 56.400 -0.132 0.000 0.815 1148 E CB -0.979 28.690 29.700 -0.051 0.000 0.755 1148 E HN 0.488 nan 8.360 nan 0.000 0.451 1149 P HA -0.101 nan 4.420 nan 0.000 0.218 1149 P C 1.717 178.865 177.300 -0.254 0.000 1.148 1149 P CA 1.123 64.156 63.100 -0.112 0.000 0.822 1149 P CB -0.054 31.665 31.700 0.032 0.000 0.784 1150 V N 0.582 120.145 119.914 -0.586 0.000 2.379 1150 V HA -0.182 3.939 4.120 0.002 0.000 0.245 1150 V C 2.733 178.446 176.094 -0.635 0.000 1.044 1150 V CA 1.337 63.135 62.300 -0.837 0.000 1.036 1150 V CB -1.073 30.001 31.823 -1.249 0.000 0.664 1150 V HN -0.024 nan 8.190 nan 0.000 0.453 1151 I N -0.207 120.007 120.570 -0.594 0.000 2.226 1151 I HA -0.194 3.977 4.170 0.002 0.000 0.245 1151 I C 2.471 178.418 176.117 -0.284 0.000 1.100 1151 I CA 1.584 62.637 61.300 -0.411 0.000 1.374 1151 I CB -1.032 36.803 38.000 -0.275 0.000 1.057 1151 I HN 0.263 nan 8.210 nan 0.000 0.413 1152 L N 0.404 121.497 121.223 -0.217 0.000 2.017 1152 L HA -0.224 4.118 4.340 0.002 0.000 0.208 1152 L C 2.304 179.107 176.870 -0.111 0.000 1.073 1152 L CA 1.873 56.634 54.840 -0.130 0.000 0.745 1152 L CB -1.052 40.961 42.059 -0.078 0.000 0.894 1152 L HN 0.268 nan 8.230 nan 0.000 0.432 1153 D N -0.062 120.284 120.400 -0.091 0.000 2.117 1153 D HA -0.179 4.462 4.640 0.002 0.000 0.197 1153 D C 2.428 178.580 176.300 -0.246 0.000 0.987 1153 D CA 0.940 54.962 54.000 0.036 0.000 0.829 1153 D CB -0.032 40.866 40.800 0.164 0.000 0.961 1153 D HN 0.255 nan 8.370 nan 0.000 0.460 1154 L N 0.297 121.254 121.223 -0.444 0.000 2.046 1154 L HA -0.168 4.173 4.340 0.002 0.000 0.208 1154 L C 2.697 178.997 176.870 -0.950 0.000 1.077 1154 L CA 1.008 55.351 54.840 -0.828 0.000 0.747 1154 L CB -0.172 41.450 42.059 -0.729 0.000 0.896 1154 L HN -0.050 nan 8.230 nan 0.000 0.432 1155 R N 0.016 120.228 120.500 -0.480 0.000 2.080 1155 R HA -0.191 4.150 4.340 0.002 0.000 0.236 1155 R C 1.987 178.199 176.300 -0.146 0.000 1.137 1155 R CA 2.089 58.042 56.100 -0.246 0.000 0.943 1155 R CB -0.198 30.029 30.300 -0.123 0.000 0.846 1155 R HN 0.337 nan 8.270 nan 0.000 0.431 1156 D N 0.507 120.853 120.400 -0.091 0.000 2.117 1156 D HA -0.195 4.446 4.640 0.002 0.000 0.197 1156 D C 1.793 178.123 176.300 0.051 0.000 0.987 1156 D CA 0.727 54.754 54.000 0.044 0.000 0.829 1156 D CB -0.326 40.560 40.800 0.144 0.000 0.961 1156 D HN 0.164 nan 8.370 nan 0.000 0.460 1157 L N 0.169 121.266 121.223 -0.210 0.000 2.046 1157 L HA -0.143 4.198 4.340 0.002 0.000 0.208 1157 L C 2.115 178.960 176.870 -0.043 0.000 1.077 1157 L CA 1.525 56.100 54.840 -0.440 0.000 0.747 1157 L CB -0.902 40.433 42.059 -1.207 0.000 0.896 1157 L HN 0.053 nan 8.230 nan 0.000 0.432 1158 F N 0.266 120.150 119.950 -0.109 0.000 2.102 1158 F HA -0.289 4.239 4.527 0.002 0.000 0.298 1158 F C 2.899 178.740 175.800 0.068 0.000 1.105 1158 F CA 1.240 59.230 58.000 -0.017 0.000 1.239 1158 F CB -0.274 38.707 39.000 -0.032 0.000 0.991 1158 F HN 0.280 nan 8.300 nan 0.000 0.474 1159 Q N 0.963 120.915 119.800 0.254 0.000 2.084 1159 Q HA -0.246 4.095 4.340 0.002 0.000 0.202 1159 Q C 2.212 178.358 176.000 0.243 0.000 0.978 1159 Q CA 1.504 57.428 55.803 0.202 0.000 0.844 1159 Q CB -0.271 28.542 28.738 0.125 0.000 0.898 1159 Q HN 0.436 nan 8.270 nan 0.000 0.426 1160 L N 0.956 122.313 121.223 0.224 0.000 1.989 1160 L HA -0.208 4.133 4.340 0.002 0.000 0.211 1160 L C 2.201 179.240 176.870 0.281 0.000 1.071 1160 L CA 1.808 56.798 54.840 0.250 0.000 0.749 1160 L CB -0.507 41.725 42.059 0.288 0.000 0.890 1160 L HN 0.346 nan 8.230 nan 0.000 0.431 1161 I N -1.648 119.108 120.570 0.311 0.000 2.335 1161 I HA -0.349 3.823 4.170 0.002 0.000 0.251 1161 I C 2.373 178.623 176.117 0.220 0.000 1.129 1161 I CA 1.669 63.148 61.300 0.298 0.000 1.402 1161 I CB -0.487 37.701 38.000 0.312 0.000 1.069 1161 I HN 0.398 nan 8.210 nan 0.000 0.424 1162 Y N 1.777 122.157 120.300 0.133 0.000 2.163 1162 Y HA -0.242 4.309 4.550 0.002 0.000 0.288 1162 Y C 2.638 178.587 175.900 0.082 0.000 1.136 1162 Y CA 1.666 59.822 58.100 0.092 0.000 1.147 1162 Y CB -0.054 38.455 38.460 0.082 0.000 0.987 1162 Y HN 0.063 nan 8.280 nan 0.000 0.509 1163 E N 0.006 120.355 120.200 0.248 0.000 2.023 1163 E HA -0.203 4.148 4.350 0.002 0.000 0.196 1163 E C 2.083 178.712 176.600 0.049 0.000 1.003 1163 E CA 1.474 57.964 56.400 0.150 0.000 0.809 1163 E CB -0.446 29.361 29.700 0.178 0.000 0.755 1163 E HN 0.386 nan 8.360 nan 0.000 0.449 1164 L N 1.386 122.657 121.223 0.079 0.000 2.127 1164 L HA -0.181 4.160 4.340 0.002 0.000 0.211 1164 L C 2.277 179.141 176.870 -0.010 0.000 1.089 1164 L CA 1.461 56.327 54.840 0.045 0.000 0.757 1164 L CB -0.670 41.434 42.059 0.075 0.000 0.899 1164 L HN -0.017 nan 8.230 nan 0.000 0.434 1165 K N -0.810 119.563 120.400 -0.046 0.000 2.167 1165 K HA -0.072 4.249 4.320 0.002 0.000 0.203 1165 K C 2.041 178.552 176.600 -0.148 0.000 1.052 1165 K CA 0.721 56.947 56.287 -0.101 0.000 0.956 1165 K CB 0.165 32.585 32.500 -0.133 0.000 0.735 1165 K HN 0.353 nan 8.250 nan 0.000 0.451 1166 Q N 0.347 120.026 119.800 -0.203 0.000 1.994 1166 Q HA -0.129 4.212 4.340 0.002 0.000 0.198 1166 Q C 2.199 178.154 176.000 -0.074 0.000 0.976 1166 Q CA 1.189 56.891 55.803 -0.168 0.000 0.828 1166 Q CB -0.502 28.137 28.738 -0.165 0.000 0.894 1166 Q HN 0.288 nan 8.270 nan 0.000 0.432 1167 R N 1.319 121.795 120.500 -0.041 0.000 2.096 1167 R HA -0.161 4.180 4.340 0.002 0.000 0.240 1167 R C 1.132 177.419 176.300 -0.021 0.000 1.139 1167 R CA 1.652 57.742 56.100 -0.016 0.000 0.952 1167 R CB -0.093 30.209 30.300 0.003 0.000 0.854 1167 R HN 0.285 nan 8.270 nan 0.000 0.436 1168 E N -0.356 119.828 120.200 -0.028 0.000 2.438 1168 E HA -0.099 4.252 4.350 0.002 0.000 0.192 1168 E C 0.938 177.518 176.600 -0.033 0.000 1.110 1168 E CA 0.224 56.608 56.400 -0.027 0.000 0.893 1168 E CB 0.325 30.008 29.700 -0.028 0.000 0.990 1168 E HN 0.503 nan 8.360 nan 0.000 0.490 1169 E N -0.243 119.933 120.200 -0.038 0.000 2.399 1169 E HA 0.024 4.375 4.350 0.002 0.000 0.206 1169 E C 1.641 178.224 176.600 -0.028 0.000 0.812 1169 E CA -0.156 56.220 56.400 -0.039 0.000 1.138 1169 E CB 0.420 30.085 29.700 -0.057 0.000 1.140 1169 E HN 0.112 nan 8.360 nan 0.000 0.536 1170 L N 1.734 122.941 121.223 -0.025 0.000 2.141 1170 L HA -0.094 4.247 4.340 0.002 0.000 0.209 1170 L C 1.851 178.715 176.870 -0.011 0.000 1.094 1170 L CA 1.654 56.484 54.840 -0.015 0.000 0.763 1170 L CB -0.683 41.370 42.059 -0.010 0.000 0.908 1170 L HN 0.254 nan 8.230 nan 0.000 0.437 1171 E N -0.614 119.579 120.200 -0.012 0.000 2.028 1171 E HA -0.187 4.165 4.350 0.002 0.000 0.190 1171 E C 2.060 178.653 176.600 -0.011 0.000 0.984 1171 E CA 0.546 56.941 56.400 -0.010 0.000 0.800 1171 E CB 0.047 29.741 29.700 -0.010 0.000 0.758 1171 E HN 0.097 nan 8.360 nan 0.000 0.448 1172 K N 1.384 121.775 120.400 -0.014 0.000 2.209 1172 K HA -0.132 4.189 4.320 0.002 0.000 0.204 1172 K C 1.828 178.421 176.600 -0.012 0.000 1.048 1172 K CA 1.055 57.333 56.287 -0.014 0.000 0.940 1172 K CB -0.030 32.460 32.500 -0.017 0.000 0.729 1172 K HN -0.057 nan 8.250 nan 0.000 0.451 1173 K N -0.570 119.823 120.400 -0.012 0.000 2.444 1173 K HA 0.120 4.441 4.320 0.002 0.000 0.193 1173 K C 0.913 177.509 176.600 -0.007 0.000 1.024 1173 K CA 0.466 56.747 56.287 -0.010 0.000 1.077 1173 K CB 0.275 32.768 32.500 -0.011 0.000 0.833 1173 K HN 0.001 nan 8.250 nan 0.000 0.517 1174 A N 0.262 123.078 122.820 -0.006 0.000 2.465 1174 A HA 0.163 4.484 4.320 0.002 0.000 0.255 1174 A C 0.402 177.984 177.584 -0.004 0.000 1.274 1174 A CA -0.313 51.721 52.037 -0.004 0.000 0.920 1174 A CB 0.012 19.010 19.000 -0.003 0.000 1.033 1174 A HN 0.299 nan 8.150 nan 0.000 0.516 1175 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 1175 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 1175 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 1175 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 1175 Q HN 0.000 nan 8.270 nan 0.000 0.481