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_B DATA FIRST_RESID 1025 DATA SEQUENCE DRSEATLIKR FKGEGVRYKA KLIGIDEVSA ARGDKLCQDS MMKLKGVVAG DATA SEQUENCE ARSKGEHKQK IFLTISFGGI KIFDEKTGAL QHHHAVHEIS YIAKDITDHR DATA SEQUENCE AFGYVCGKEG NHRFVAIKTA QAAEPVILDL RDLFQLIYEL KQREELEKKA DATA SEQUENCE Q 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 1025 D HA 0.000 nan 4.640 nan 0.000 0.175 1025 D C 0.000 176.315 176.300 0.025 0.000 2.045 1025 D CA 0.000 54.016 54.000 0.026 0.000 0.868 1025 D CB 0.000 40.821 40.800 0.035 0.000 0.688 1026 R N 0.111 120.621 120.500 0.018 0.000 2.293 1026 R HA -0.033 4.307 4.340 0.000 0.000 0.219 1026 R C 1.506 177.815 176.300 0.015 0.000 1.091 1026 R CA 0.798 56.907 56.100 0.014 0.000 1.004 1026 R CB -0.497 29.808 30.300 0.008 0.000 0.865 1026 R HN 0.424 nan 8.270 nan 0.000 0.469 1027 S N 0.981 116.694 115.700 0.021 0.000 2.311 1027 S HA -0.146 4.324 4.470 0.000 0.000 0.209 1027 S C 1.756 176.378 174.600 0.036 0.000 1.029 1027 S CA 0.915 59.130 58.200 0.024 0.000 0.968 1027 S CB -0.459 62.758 63.200 0.029 0.000 0.946 1027 S HN 0.513 nan 8.310 nan 0.000 0.450 1028 E N 2.450 122.683 120.200 0.054 0.000 2.268 1028 E HA 0.019 4.369 4.350 0.000 0.000 0.195 1028 E C 2.001 178.651 176.600 0.084 0.000 0.995 1028 E CA 0.801 57.251 56.400 0.083 0.000 0.836 1028 E CB -0.461 29.297 29.700 0.098 0.000 0.763 1028 E HN 0.529 nan 8.360 nan 0.000 0.491 1029 A N 1.937 124.791 122.820 0.058 0.000 1.883 1029 A HA -0.234 4.086 4.320 0.000 0.000 0.217 1029 A C 2.589 180.197 177.584 0.041 0.000 1.186 1029 A CA 2.498 54.565 52.037 0.051 0.000 0.624 1029 A CB -1.377 17.642 19.000 0.031 0.000 0.822 1029 A HN 0.532 nan 8.150 nan 0.000 0.444 1030 T N -2.399 112.165 114.554 0.017 0.000 2.821 1030 T HA -0.076 4.274 4.350 0.000 0.000 0.267 1030 T C 1.721 176.395 174.700 -0.043 0.000 1.046 1030 T CA 1.420 63.510 62.100 -0.017 0.000 1.139 1030 T CB -0.404 68.445 68.868 -0.031 0.000 0.871 1030 T HN 0.113 nan 8.240 nan 0.000 0.454 1031 L N 0.656 121.872 121.223 -0.010 0.000 2.141 1031 L HA 0.298 4.638 4.340 0.000 0.000 0.209 1031 L C 2.299 179.209 176.870 0.067 0.000 1.094 1031 L CA 1.188 56.012 54.840 -0.026 0.000 0.763 1031 L CB -0.527 41.582 42.059 0.084 0.000 0.908 1031 L HN 0.348 nan 8.230 nan 0.000 0.437 1032 I N -1.288 119.388 120.570 0.177 0.000 2.617 1032 I HA -0.216 3.954 4.170 0.000 0.000 0.256 1032 I C 2.281 178.553 176.117 0.259 0.000 1.167 1032 I CA 0.669 62.183 61.300 0.357 0.000 1.469 1032 I CB -0.123 38.051 38.000 0.290 0.000 1.098 1032 I HN 0.169 nan 8.210 nan 0.000 0.436 1033 K N 1.242 121.699 120.400 0.096 0.000 2.167 1033 K HA -0.112 4.208 4.320 0.000 0.000 0.203 1033 K C 2.270 178.852 176.600 -0.029 0.000 1.052 1033 K CA 0.873 57.187 56.287 0.044 0.000 0.956 1033 K CB -0.024 32.478 32.500 0.004 0.000 0.735 1033 K HN 0.041 nan 8.250 nan 0.000 0.451 1034 R N -0.887 119.518 120.500 -0.160 0.000 2.148 1034 R HA -0.055 4.285 4.340 0.000 0.000 0.223 1034 R C 0.554 176.578 176.300 -0.459 0.000 1.088 1034 R CA 1.197 57.065 56.100 -0.386 0.000 0.985 1034 R CB 0.052 29.968 30.300 -0.641 0.000 0.880 1034 R HN 0.171 nan 8.270 nan 0.000 0.451 1035 F N 0.793 120.708 119.950 -0.058 0.000 2.682 1035 F HA 0.210 4.737 4.527 0.000 0.000 0.308 1035 F C 0.283 176.077 175.800 -0.009 0.000 1.093 1035 F CA -0.492 57.399 58.000 -0.182 0.000 1.244 1035 F CB 0.214 38.876 39.000 -0.563 0.000 1.052 1035 F HN -0.097 nan 8.300 nan 0.000 0.573 1036 K N -0.214 120.393 120.400 0.346 0.000 2.219 1036 K HA 0.559 4.879 4.320 0.000 0.000 0.258 1036 K C 1.208 177.953 176.600 0.241 0.000 1.008 1036 K CA 0.284 56.819 56.287 0.414 0.000 0.928 1036 K CB 0.416 33.086 32.500 0.285 0.000 0.983 1036 K HN 0.167 nan 8.250 nan 0.000 0.484 1037 G N 1.824 110.756 108.800 0.220 0.000 2.596 1037 G HA2 -0.401 3.559 3.960 0.000 0.000 0.304 1037 G HA3 -0.401 3.559 3.960 0.000 0.000 0.304 1037 G C 0.585 175.569 174.900 0.141 0.000 1.189 1037 G CA 0.544 45.730 45.100 0.144 0.000 0.986 1037 G HN 0.829 nan 8.290 nan 0.000 0.548 1038 E N 2.214 122.473 120.200 0.099 0.000 2.482 1038 E HA 0.325 4.676 4.350 0.000 0.000 0.196 1038 E C 1.692 178.353 176.600 0.102 0.000 1.047 1038 E CA 0.629 57.086 56.400 0.094 0.000 0.869 1038 E CB -0.171 29.552 29.700 0.039 0.000 0.836 1038 E HN 1.490 nan 8.360 nan 0.000 0.520 1039 G N 1.095 109.959 108.800 0.108 0.000 2.633 1039 G HA2 -0.330 3.630 3.960 0.000 0.000 0.263 1039 G HA3 -0.330 3.630 3.960 0.000 0.000 0.263 1039 G C 0.042 174.973 174.900 0.051 0.000 1.310 1039 G CA -0.241 44.934 45.100 0.126 0.000 0.914 1039 G HN 0.132 nan 8.290 nan 0.000 0.569 1040 V N 1.504 121.465 119.914 0.078 0.000 2.488 1040 V HA 0.455 4.575 4.120 0.000 0.000 0.277 1040 V C 1.113 177.143 176.094 -0.106 0.000 1.046 1040 V CA 0.097 62.353 62.300 -0.074 0.000 0.986 1040 V CB 1.206 33.001 31.823 -0.048 0.000 0.989 1040 V HN 0.798 nan 8.190 nan 0.000 0.475 1041 R N 3.510 123.865 120.500 -0.242 0.000 2.404 1041 R HA 0.491 4.831 4.340 0.000 0.000 0.291 1041 R C -1.732 174.352 176.300 -0.359 0.000 1.025 1041 R CA -0.410 55.600 56.100 -0.149 0.000 0.991 1041 R CB 0.864 31.063 30.300 -0.169 0.000 1.053 1041 R HN 0.644 nan 8.270 nan 0.000 0.479 1042 Y N 1.905 122.282 120.300 0.128 0.000 2.433 1042 Y HA 0.229 4.779 4.550 0.000 0.000 0.337 1042 Y C -0.356 175.640 175.900 0.159 0.000 1.026 1042 Y CA -0.796 57.372 58.100 0.113 0.000 1.037 1042 Y CB 1.794 40.323 38.460 0.115 0.000 1.245 1042 Y HN 0.451 nan 8.280 nan 0.000 0.443 1043 K N 2.586 123.145 120.400 0.264 0.000 2.276 1043 K HA 0.821 5.141 4.320 0.000 0.000 0.283 1043 K C -0.735 175.991 176.600 0.210 0.000 1.044 1043 K CA 0.073 56.487 56.287 0.212 0.000 0.944 1043 K CB 0.519 33.091 32.500 0.120 0.000 1.012 1043 K HN 0.836 nan 8.250 nan 0.000 0.472 1044 A N 3.856 126.792 122.820 0.194 0.000 2.506 1044 A HA 0.569 4.889 4.320 0.000 0.000 0.305 1044 A C -1.638 176.011 177.584 0.107 0.000 1.166 1044 A CA -0.916 51.208 52.037 0.145 0.000 0.638 1044 A CB 1.195 20.294 19.000 0.164 0.000 1.336 1044 A HN 0.658 nan 8.150 nan 0.000 0.493 1045 K N -0.321 120.120 120.400 0.069 0.000 2.464 1045 K HA 0.533 4.853 4.320 0.000 0.000 0.253 1045 K C -1.738 174.869 176.600 0.012 0.000 0.933 1045 K CA -0.749 55.566 56.287 0.046 0.000 0.801 1045 K CB 2.474 34.998 32.500 0.039 0.000 1.271 1045 K HN 0.489 nan 8.250 nan 0.000 0.430 1046 L N 4.653 125.880 121.223 0.007 0.000 2.295 1046 L HA 0.253 4.594 4.340 0.000 0.000 0.288 1046 L C 0.517 177.365 176.870 -0.037 0.000 1.079 1046 L CA 0.415 55.237 54.840 -0.030 0.000 0.830 1046 L CB 0.031 42.085 42.059 -0.008 0.000 1.200 1046 L HN 0.764 nan 8.230 nan 0.000 0.438 1047 I N 3.922 124.449 120.570 -0.071 0.000 2.353 1047 I HA 0.165 4.335 4.170 0.000 0.000 0.248 1047 I C 1.245 177.337 176.117 -0.043 0.000 1.119 1047 I CA 0.965 62.236 61.300 -0.048 0.000 1.417 1047 I CB -0.406 37.562 38.000 -0.055 0.000 1.078 1047 I HN 0.810 nan 8.210 nan 0.000 0.421 1048 G N 0.525 109.278 108.800 -0.078 0.000 2.336 1048 G HA2 0.335 4.296 3.960 0.000 0.000 0.300 1048 G HA3 0.335 4.296 3.960 0.000 0.000 0.300 1048 G C -1.504 173.331 174.900 -0.108 0.000 1.375 1048 G CA -0.810 44.253 45.100 -0.062 0.000 0.885 1048 G HN -0.034 nan 8.290 nan 0.000 0.599 1049 I N 1.307 121.829 120.570 -0.079 0.000 2.439 1049 I HA 0.320 4.490 4.170 0.000 0.000 0.283 1049 I C -1.053 175.050 176.117 -0.024 0.000 1.023 1049 I CA -0.581 60.658 61.300 -0.101 0.000 1.100 1049 I CB 1.875 39.791 38.000 -0.141 0.000 1.238 1049 I HN 0.479 nan 8.210 nan 0.000 0.445 1050 D N 5.361 125.782 120.400 0.036 0.000 2.268 1050 D HA 0.303 4.943 4.640 0.000 0.000 0.249 1050 D C -0.543 175.788 176.300 0.051 0.000 1.008 1050 D CA -0.225 53.810 54.000 0.058 0.000 0.939 1050 D CB 1.468 42.326 40.800 0.097 0.000 1.170 1050 D HN 0.270 nan 8.370 nan 0.000 0.468 1051 E N 1.136 121.352 120.200 0.027 0.000 2.156 1051 E HA 0.373 4.723 4.350 0.000 0.000 0.279 1051 E C -0.220 176.395 176.600 0.026 0.000 0.965 1051 E CA -0.720 55.695 56.400 0.024 0.000 0.789 1051 E CB 1.485 31.189 29.700 0.007 0.000 1.098 1051 E HN 0.330 nan 8.360 nan 0.000 0.397 1052 V N -0.681 119.264 119.914 0.051 0.000 3.158 1052 V HA 0.499 4.619 4.120 0.000 0.000 0.315 1052 V C 1.186 177.316 176.094 0.060 0.000 1.148 1052 V CA -0.474 61.844 62.300 0.030 0.000 1.042 1052 V CB 1.584 33.413 31.823 0.011 0.000 1.101 1052 V HN 0.634 nan 8.190 nan 0.000 0.448 1053 S N 0.914 116.630 115.700 0.026 0.000 2.336 1053 S HA 0.335 4.805 4.470 0.000 0.000 0.216 1053 S C 0.951 175.616 174.600 0.108 0.000 1.032 1053 S CA 0.906 59.133 58.200 0.046 0.000 0.973 1053 S CB -0.307 62.890 63.200 -0.004 0.000 0.888 1053 S HN 1.705 nan 8.310 nan 0.000 0.455 1054 A N -0.018 122.796 122.820 -0.011 0.000 2.352 1054 A HA 0.885 5.205 4.320 0.000 0.000 0.299 1054 A C 1.096 178.377 177.584 -0.505 0.000 1.160 1054 A CA -0.047 51.911 52.037 -0.132 0.000 0.933 1054 A CB 0.409 19.325 19.000 -0.140 0.000 1.387 1054 A HN 0.781 nan 8.150 nan 0.000 0.487 1055 A N -0.918 121.508 122.820 -0.657 0.000 2.132 1055 A HA 0.354 4.675 4.320 0.000 0.000 0.213 1055 A C 1.075 178.445 177.584 -0.358 0.000 1.154 1055 A CA 1.094 52.717 52.037 -0.690 0.000 0.753 1055 A CB -0.164 18.550 19.000 -0.477 0.000 0.826 1055 A HN 0.893 nan 8.150 nan 0.000 0.469 1056 R N -2.422 117.838 120.500 -0.399 0.000 2.829 1056 R HA 0.550 4.891 4.340 0.000 0.000 0.267 1056 R C -0.453 175.489 176.300 -0.597 0.000 1.051 1056 R CA 0.135 55.816 56.100 -0.699 0.000 0.927 1056 R CB -0.238 29.573 30.300 -0.816 0.000 1.292 1056 R HN 1.408 nan 8.270 nan 0.000 0.445 1057 G N 0.834 109.146 108.800 -0.813 0.000 3.187 1057 G HA2 -0.051 3.910 3.960 0.000 0.000 0.682 1057 G HA3 -0.051 3.910 3.960 0.000 0.000 0.682 1057 G C -0.428 174.351 174.900 -0.202 0.000 1.266 1057 G CA -0.094 44.785 45.100 -0.368 0.000 0.902 1057 G HN 0.525 nan 8.290 nan 0.000 0.589 1058 D N 1.019 121.405 120.400 -0.024 0.000 2.144 1058 D HA -0.081 4.559 4.640 0.000 0.000 0.199 1058 D C 2.322 178.630 176.300 0.012 0.000 0.984 1058 D CA 1.302 55.356 54.000 0.091 0.000 0.834 1058 D CB 0.236 41.102 40.800 0.110 0.000 0.955 1058 D HN 0.398 nan 8.370 nan 0.000 0.465 1059 K N 0.504 120.883 120.400 -0.034 0.000 1.984 1059 K HA -0.018 4.303 4.320 0.000 0.000 0.209 1059 K C 2.085 178.624 176.600 -0.101 0.000 1.046 1059 K CA 0.317 56.571 56.287 -0.055 0.000 0.934 1059 K CB -0.548 31.922 32.500 -0.051 0.000 0.717 1059 K HN 0.005 nan 8.250 nan 0.000 0.438 1060 L N 0.583 121.731 121.223 -0.125 0.000 2.043 1060 L HA -0.260 4.080 4.340 0.000 0.000 0.212 1060 L C 2.260 178.969 176.870 -0.267 0.000 1.075 1060 L CA 1.649 56.389 54.840 -0.168 0.000 0.752 1060 L CB -1.441 40.523 42.059 -0.159 0.000 0.891 1060 L HN 0.277 nan 8.230 nan 0.000 0.432 1061 C N -1.021 118.130 119.300 -0.248 0.000 2.500 1061 C HA -0.056 4.404 4.460 0.000 0.000 0.273 1061 C C 2.715 177.476 174.990 -0.383 0.000 1.428 1061 C CA 0.148 58.926 59.018 -0.399 0.000 1.766 1061 C CB -0.687 27.047 27.740 -0.009 0.000 1.817 1061 C HN 0.598 nan 8.230 nan 0.000 0.543 1062 Q N 0.930 120.620 119.800 -0.182 0.000 2.259 1062 Q HA -0.093 4.247 4.340 0.000 0.000 0.201 1062 Q C 1.210 177.131 176.000 -0.132 0.000 0.938 1062 Q CA 1.091 56.838 55.803 -0.094 0.000 0.872 1062 Q CB -0.110 28.613 28.738 -0.025 0.000 0.971 1062 Q HN 0.478 nan 8.270 nan 0.000 0.494 1063 D N 0.396 120.699 120.400 -0.161 0.000 2.178 1063 D HA -0.089 4.551 4.640 0.000 0.000 0.202 1063 D C 1.825 178.020 176.300 -0.176 0.000 0.974 1063 D CA 0.941 54.860 54.000 -0.135 0.000 0.841 1063 D CB 0.008 40.736 40.800 -0.119 0.000 0.953 1063 D HN 0.138 nan 8.370 nan 0.000 0.478 1064 S N 0.037 115.540 115.700 -0.329 0.000 2.383 1064 S HA -0.138 4.332 4.470 0.000 0.000 0.227 1064 S C 1.811 176.285 174.600 -0.210 0.000 1.026 1064 S CA 0.830 58.802 58.200 -0.380 0.000 0.981 1064 S CB -0.069 62.642 63.200 -0.814 0.000 0.818 1064 S HN 0.094 nan 8.310 nan 0.000 0.472 1065 M N 1.094 120.584 119.600 -0.183 0.000 2.086 1065 M HA 0.033 4.513 4.480 0.000 0.000 0.261 1065 M C 1.913 178.234 176.300 0.034 0.000 1.067 1065 M CA 1.741 57.099 55.300 0.098 0.000 1.116 1065 M CB -0.493 32.188 32.600 0.135 0.000 1.348 1065 M HN 0.226 nan 8.290 nan 0.000 0.407 1066 M N 0.069 119.661 119.600 -0.013 0.000 2.117 1066 M HA -0.206 4.274 4.480 0.000 0.000 0.262 1066 M C 2.222 178.515 176.300 -0.011 0.000 1.065 1066 M CA 1.781 57.076 55.300 -0.009 0.000 1.114 1066 M CB -1.148 31.441 32.600 -0.019 0.000 1.361 1066 M HN 0.460 nan 8.290 nan 0.000 0.408 1067 K N 0.444 120.827 120.400 -0.029 0.000 2.026 1067 K HA -0.149 4.171 4.320 0.000 0.000 0.208 1067 K C 1.928 178.527 176.600 -0.003 0.000 1.048 1067 K CA 1.180 57.454 56.287 -0.022 0.000 0.929 1067 K CB -0.103 32.373 32.500 -0.039 0.000 0.713 1067 K HN 0.297 nan 8.250 nan 0.000 0.439 1068 L N 0.726 121.958 121.223 0.014 0.000 2.093 1068 L HA -0.138 4.203 4.340 0.000 0.000 0.208 1068 L C 2.453 179.334 176.870 0.018 0.000 1.085 1068 L CA 1.240 56.096 54.840 0.026 0.000 0.755 1068 L CB -0.291 41.803 42.059 0.059 0.000 0.904 1068 L HN 0.169 nan 8.230 nan 0.000 0.435 1069 K N 0.022 120.434 120.400 0.020 0.000 2.148 1069 K HA -0.082 4.238 4.320 0.000 0.000 0.204 1069 K C 2.115 178.721 176.600 0.011 0.000 1.050 1069 K CA 1.125 57.422 56.287 0.016 0.000 0.942 1069 K CB -0.291 32.221 32.500 0.020 0.000 0.724 1069 K HN 0.377 nan 8.250 nan 0.000 0.446 1070 G N 0.722 109.526 108.800 0.007 0.000 2.408 1070 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 1070 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 1070 G C 1.524 176.425 174.900 0.002 0.000 1.150 1070 G CA 0.417 45.519 45.100 0.003 0.000 0.776 1070 G HN 0.070 nan 8.290 nan 0.000 0.542 1071 V N 0.495 120.410 119.914 0.001 0.000 2.358 1071 V HA -0.138 3.982 4.120 0.000 0.000 0.246 1071 V C 2.967 179.061 176.094 -0.001 0.000 1.047 1071 V CA 1.229 63.529 62.300 -0.001 0.000 1.035 1071 V CB -0.279 31.544 31.823 -0.001 0.000 0.658 1071 V HN 0.227 nan 8.190 nan 0.000 0.452 1072 V N 0.327 120.243 119.914 0.003 0.000 2.343 1072 V HA -0.263 3.858 4.120 0.000 0.000 0.247 1072 V C 2.708 178.805 176.094 0.005 0.000 1.051 1072 V CA 2.037 64.340 62.300 0.005 0.000 1.036 1072 V CB -0.965 30.864 31.823 0.011 0.000 0.654 1072 V HN 0.563 nan 8.190 nan 0.000 0.451 1073 A N 0.351 123.175 122.820 0.007 0.000 1.902 1073 A HA -0.114 4.206 4.320 0.000 0.000 0.217 1073 A C 2.430 180.014 177.584 0.001 0.000 1.181 1073 A CA 1.946 53.987 52.037 0.008 0.000 0.623 1073 A CB -1.257 17.749 19.000 0.009 0.000 0.818 1073 A HN 0.536 nan 8.150 nan 0.000 0.443 1074 G N -0.635 108.163 108.800 -0.002 0.000 2.442 1074 G HA2 -0.003 3.958 3.960 0.000 0.000 0.219 1074 G HA3 -0.003 3.958 3.960 0.000 0.000 0.219 1074 G C 1.662 176.555 174.900 -0.013 0.000 1.141 1074 G CA 1.428 46.524 45.100 -0.006 0.000 0.763 1074 G HN 0.811 nan 8.290 nan 0.000 0.554 1075 A N 0.328 123.138 122.820 -0.017 0.000 1.929 1075 A HA 0.109 4.429 4.320 0.000 0.000 0.216 1075 A C 2.295 179.851 177.584 -0.047 0.000 1.176 1075 A CA 1.405 53.423 52.037 -0.031 0.000 0.628 1075 A CB -0.424 18.558 19.000 -0.031 0.000 0.816 1075 A HN 0.293 nan 8.150 nan 0.000 0.444 1076 R N 0.723 121.204 120.500 -0.031 0.000 2.119 1076 R HA -0.171 4.170 4.340 0.000 0.000 0.246 1076 R C 1.743 178.023 176.300 -0.033 0.000 1.146 1076 R CA 1.934 58.018 56.100 -0.028 0.000 0.962 1076 R CB -0.350 29.955 30.300 0.009 0.000 0.863 1076 R HN 0.641 nan 8.270 nan 0.000 0.442 1077 S N -0.471 115.215 115.700 -0.022 0.000 2.754 1077 S HA 0.049 4.520 4.470 0.000 0.000 0.223 1077 S C 1.022 175.605 174.600 -0.028 0.000 0.951 1077 S CA 0.182 58.372 58.200 -0.017 0.000 0.954 1077 S CB 0.336 63.532 63.200 -0.008 0.000 0.780 1077 S HN 0.261 nan 8.310 nan 0.000 0.509 1078 K N 0.133 120.503 120.400 -0.049 0.000 2.533 1078 K HA 0.353 4.674 4.320 0.000 0.000 0.202 1078 K C 1.031 177.581 176.600 -0.084 0.000 1.096 1078 K CA 0.498 56.753 56.287 -0.052 0.000 1.056 1078 K CB -0.020 32.453 32.500 -0.044 0.000 0.890 1078 K HN 0.416 nan 8.250 nan 0.000 0.552 1079 G N 1.101 109.825 108.800 -0.128 0.000 2.217 1079 G HA2 -0.259 3.701 3.960 0.000 0.000 0.246 1079 G HA3 -0.259 3.701 3.960 0.000 0.000 0.246 1079 G C -0.129 174.499 174.900 -0.453 0.000 0.990 1079 G CA 0.203 45.176 45.100 -0.210 0.000 0.627 1079 G HN 0.388 nan 8.290 nan 0.000 0.522 1080 E N 1.157 121.159 120.200 -0.330 0.000 2.418 1080 E HA 0.556 4.906 4.350 0.000 0.000 0.261 1080 E C 0.320 176.621 176.600 -0.498 0.000 1.070 1080 E CA 0.220 56.428 56.400 -0.319 0.000 0.931 1080 E CB 0.317 29.937 29.700 -0.132 0.000 0.954 1080 E HN 0.501 nan 8.360 nan 0.000 0.439 1081 H N 0.871 119.948 119.070 0.012 0.000 2.930 1081 H HA 0.298 4.855 4.556 0.000 0.000 0.371 1081 H C -0.543 174.793 175.328 0.014 0.000 1.169 1081 H CA -0.806 55.251 56.048 0.014 0.000 1.157 1081 H CB 1.119 30.891 29.762 0.016 0.000 1.789 1081 H HN 0.334 nan 8.280 nan 0.000 0.547 1082 K N 1.282 121.768 120.400 0.143 0.000 2.355 1082 K HA 0.036 4.356 4.320 0.000 0.000 0.270 1082 K C 0.500 177.149 176.600 0.082 0.000 1.003 1082 K CA -0.229 56.106 56.287 0.080 0.000 0.957 1082 K CB 1.166 33.699 32.500 0.054 0.000 0.939 1082 K HN 0.496 nan 8.250 nan 0.000 0.482 1083 Q N 3.189 123.026 119.800 0.061 0.000 2.271 1083 Q HA -0.012 4.328 4.340 0.000 0.000 0.273 1083 Q C -0.888 175.148 176.000 0.060 0.000 1.051 1083 Q CA 0.197 56.035 55.803 0.060 0.000 0.901 1083 Q CB 0.549 29.317 28.738 0.049 0.000 1.174 1083 Q HN 0.268 nan 8.270 nan 0.000 0.385 1084 K N 5.235 125.676 120.400 0.067 0.000 2.368 1084 K HA 0.269 4.589 4.320 0.000 0.000 0.282 1084 K C 0.006 176.665 176.600 0.100 0.000 1.035 1084 K CA 0.107 56.442 56.287 0.080 0.000 0.973 1084 K CB 0.335 32.881 32.500 0.077 0.000 0.957 1084 K HN 0.590 nan 8.250 nan 0.000 0.474 1085 I N -1.015 119.628 120.570 0.122 0.000 3.354 1085 I HA 0.673 4.843 4.170 0.000 0.000 0.316 1085 I C -1.162 175.111 176.117 0.259 0.000 1.182 1085 I CA -1.440 59.938 61.300 0.130 0.000 0.942 1085 I CB 1.793 39.829 38.000 0.061 0.000 1.299 1085 I HN 0.474 nan 8.210 nan 0.000 0.473 1086 F N 2.125 122.174 119.950 0.165 0.000 2.578 1086 F HA 0.850 5.377 4.527 0.000 0.000 0.311 1086 F C -1.633 174.330 175.800 0.271 0.000 1.094 1086 F CA -1.087 57.014 58.000 0.169 0.000 0.923 1086 F CB 1.447 40.497 39.000 0.083 0.000 1.230 1086 F HN 0.582 nan 8.300 nan 0.000 0.450 1087 L N 0.805 122.303 121.223 0.458 0.000 2.354 1087 L HA 1.006 5.346 4.340 0.000 0.000 0.264 1087 L C -0.445 176.690 176.870 0.441 0.000 1.008 1087 L CA -0.769 54.304 54.840 0.389 0.000 0.819 1087 L CB 1.916 44.145 42.059 0.282 0.000 1.339 1087 L HN 0.867 nan 8.230 nan 0.000 0.420 1088 T N -0.225 114.563 114.554 0.390 0.000 2.885 1088 T HA 0.797 5.147 4.350 0.000 0.000 0.285 1088 T C -0.391 174.435 174.700 0.211 0.000 1.019 1088 T CA -0.609 61.682 62.100 0.318 0.000 1.010 1088 T CB 1.600 70.677 68.868 0.349 0.000 1.022 1088 T HN 0.553 nan 8.240 nan 0.000 0.466 1089 I N 3.176 123.863 120.570 0.195 0.000 2.406 1089 I HA 0.647 4.817 4.170 0.000 0.000 0.290 1089 I C 0.341 176.504 176.117 0.077 0.000 0.999 1089 I CA -0.339 61.006 61.300 0.076 0.000 1.124 1089 I CB 1.047 39.103 38.000 0.093 0.000 1.289 1089 I HN 1.124 nan 8.210 nan 0.000 0.441 1090 S N 4.319 119.982 115.700 -0.061 0.000 2.703 1090 S HA 0.456 4.926 4.470 0.000 0.000 0.273 1090 S C 0.239 174.741 174.600 -0.163 0.000 1.178 1090 S CA -0.601 57.566 58.200 -0.056 0.000 0.838 1090 S CB 0.814 64.078 63.200 0.107 0.000 1.178 1090 S HN 0.235 nan 8.310 nan 0.000 0.494 1091 F N 1.572 121.568 119.950 0.077 0.000 2.408 1091 F HA 0.199 4.726 4.527 0.000 0.000 0.300 1091 F C 2.432 178.292 175.800 0.100 0.000 1.090 1091 F CA 1.396 59.442 58.000 0.077 0.000 1.427 1091 F CB -0.536 38.524 39.000 0.099 0.000 1.070 1091 F HN 0.830 nan 8.300 nan 0.000 0.549 1092 G N -0.854 108.083 108.800 0.228 0.000 2.920 1092 G HA2 0.387 4.347 3.960 0.000 0.000 0.208 1092 G HA3 0.387 4.347 3.960 0.000 0.000 0.208 1092 G C 1.038 176.058 174.900 0.200 0.000 1.159 1092 G CA 0.477 45.704 45.100 0.211 0.000 0.784 1092 G HN 0.693 nan 8.290 nan 0.000 0.535 1093 G N -0.106 108.765 108.800 0.117 0.000 2.484 1093 G HA2 -0.203 3.757 3.960 0.000 0.000 0.225 1093 G HA3 -0.203 3.757 3.960 0.000 0.000 0.225 1093 G C -0.284 174.630 174.900 0.024 0.000 1.250 1093 G CA -0.315 44.841 45.100 0.093 0.000 0.926 1093 G HN 0.506 nan 8.290 nan 0.000 0.581 1094 I N 1.464 122.039 120.570 0.007 0.000 2.315 1094 I HA 0.406 4.576 4.170 0.000 0.000 0.291 1094 I C 0.350 176.429 176.117 -0.064 0.000 1.006 1094 I CA -0.293 60.977 61.300 -0.051 0.000 1.265 1094 I CB 1.370 39.246 38.000 -0.206 0.000 1.387 1094 I HN 0.298 nan 8.210 nan 0.000 0.475 1095 K N 7.094 127.450 120.400 -0.074 0.000 2.292 1095 K HA 0.635 4.955 4.320 0.000 0.000 0.257 1095 K C -0.933 175.521 176.600 -0.243 0.000 0.940 1095 K CA -0.648 55.485 56.287 -0.257 0.000 0.811 1095 K CB 2.675 34.949 32.500 -0.377 0.000 1.120 1095 K HN 0.494 nan 8.250 nan 0.000 0.428 1096 I N 4.112 124.458 120.570 -0.372 0.000 2.330 1096 I HA 0.304 4.474 4.170 0.000 0.000 0.289 1096 I C -0.967 174.859 176.117 -0.485 0.000 1.001 1096 I CA -0.678 60.473 61.300 -0.248 0.000 1.193 1096 I CB 0.548 38.520 38.000 -0.046 0.000 1.345 1096 I HN 0.372 nan 8.210 nan 0.000 0.461 1097 F N 3.579 123.224 119.950 -0.509 0.000 2.469 1097 F HA 0.295 4.822 4.527 0.000 0.000 0.332 1097 F C 0.471 175.916 175.800 -0.591 0.000 1.103 1097 F CA -0.962 56.602 58.000 -0.727 0.000 0.979 1097 F CB 0.922 39.013 39.000 -1.515 0.000 1.137 1097 F HN 0.360 nan 8.300 nan 0.000 0.463 1098 D N 2.056 122.385 120.400 -0.119 0.000 2.425 1098 D HA -0.028 4.612 4.640 0.000 0.000 0.247 1098 D C 1.083 177.431 176.300 0.080 0.000 1.147 1098 D CA 0.415 54.405 54.000 -0.016 0.000 0.879 1098 D CB 0.897 41.703 40.800 0.010 0.000 1.179 1098 D HN 0.751 nan 8.370 nan 0.000 0.456 1099 E N 3.296 123.592 120.200 0.159 0.000 2.106 1099 E HA -0.216 4.134 4.350 0.000 0.000 0.192 1099 E C 1.435 178.158 176.600 0.205 0.000 0.984 1099 E CA 0.845 57.420 56.400 0.292 0.000 0.806 1099 E CB 0.193 30.027 29.700 0.224 0.000 0.750 1099 E HN 0.496 nan 8.360 nan 0.000 0.458 1100 K N -0.176 120.301 120.400 0.129 0.000 1.965 1100 K HA -0.120 4.200 4.320 0.000 0.000 0.214 1100 K C 2.152 178.809 176.600 0.096 0.000 1.046 1100 K CA 2.128 58.471 56.287 0.093 0.000 0.944 1100 K CB -0.253 32.287 32.500 0.066 0.000 0.726 1100 K HN 0.195 nan 8.250 nan 0.000 0.441 1101 T N -2.839 111.769 114.554 0.090 0.000 3.113 1101 T HA 0.149 4.499 4.350 0.000 0.000 0.256 1101 T C 1.319 176.092 174.700 0.122 0.000 1.131 1101 T CA 0.611 62.762 62.100 0.084 0.000 1.074 1101 T CB 0.021 68.924 68.868 0.058 0.000 0.944 1101 T HN 0.515 nan 8.240 nan 0.000 0.516 1102 G N 1.464 110.376 108.800 0.187 0.000 2.180 1102 G HA2 -0.143 3.817 3.960 0.000 0.000 0.263 1102 G HA3 -0.143 3.817 3.960 0.000 0.000 0.263 1102 G C 0.300 175.352 174.900 0.253 0.000 0.989 1102 G CA 0.102 45.374 45.100 0.288 0.000 0.692 1102 G HN 1.253 nan 8.290 nan 0.000 0.526 1103 A N -0.312 122.600 122.820 0.152 0.000 2.401 1103 A HA 0.673 4.993 4.320 0.000 0.000 0.259 1103 A C 0.504 178.115 177.584 0.044 0.000 1.103 1103 A CA -0.140 51.964 52.037 0.111 0.000 0.789 1103 A CB 0.726 19.750 19.000 0.039 0.000 1.035 1103 A HN 1.478 nan 8.150 nan 0.000 0.491 1104 L N 1.997 123.213 121.223 -0.012 0.000 2.462 1104 L HA 0.152 4.492 4.340 0.000 0.000 0.272 1104 L C 0.901 177.600 176.870 -0.284 0.000 1.166 1104 L CA 1.089 55.722 54.840 -0.343 0.000 0.880 1104 L CB 0.265 42.134 42.059 -0.318 0.000 1.142 1104 L HN 0.869 nan 8.230 nan 0.000 0.473 1105 Q N 3.472 123.044 119.800 -0.380 0.000 2.422 1105 Q HA 0.253 4.593 4.340 0.000 0.000 0.255 1105 Q C -0.510 175.098 176.000 -0.653 0.000 0.864 1105 Q CA 0.053 55.593 55.803 -0.437 0.000 0.968 1105 Q CB 0.921 29.409 28.738 -0.417 0.000 1.130 1105 Q HN 0.621 nan 8.270 nan 0.000 0.556 1106 H N -0.412 118.510 119.070 -0.246 0.000 2.759 1106 H HA 0.351 4.907 4.556 0.000 0.000 0.354 1106 H C -1.550 173.585 175.328 -0.321 0.000 1.074 1106 H CA -0.344 55.552 56.048 -0.252 0.000 1.226 1106 H CB 1.487 31.064 29.762 -0.307 0.000 1.648 1106 H HN 0.130 nan 8.280 nan 0.000 0.529 1107 H N 2.823 121.764 119.070 -0.215 0.000 3.078 1107 H HA 0.294 4.850 4.556 0.000 0.000 0.319 1107 H C -1.060 174.281 175.328 0.022 0.000 0.995 1107 H CA -0.488 55.458 56.048 -0.170 0.000 1.417 1107 H CB 0.656 30.363 29.762 -0.093 0.000 1.598 1107 H HN 0.715 nan 8.280 nan 0.000 0.515 1108 H N 3.770 123.009 119.070 0.282 0.000 2.718 1108 H HA 0.370 4.926 4.556 0.000 0.000 0.295 1108 H C 0.027 175.397 175.328 0.070 0.000 1.051 1108 H CA -0.789 55.324 56.048 0.109 0.000 1.260 1108 H CB 1.238 31.090 29.762 0.151 0.000 1.403 1108 H HN 0.682 nan 8.280 nan 0.000 0.488 1109 A N 2.580 125.417 122.820 0.027 0.000 2.492 1109 A HA 0.007 4.327 4.320 0.000 0.000 0.236 1109 A C 1.531 179.041 177.584 -0.124 0.000 1.078 1109 A CA -0.285 51.717 52.037 -0.058 0.000 0.773 1109 A CB 0.324 19.148 19.000 -0.293 0.000 1.023 1109 A HN 0.630 nan 8.150 nan 0.000 0.504 1110 V N 2.329 122.233 119.914 -0.016 0.000 2.255 1110 V HA -0.275 3.845 4.120 0.000 0.000 0.247 1110 V C 2.404 178.415 176.094 -0.138 0.000 1.051 1110 V CA 2.470 64.771 62.300 0.003 0.000 1.018 1110 V CB -1.215 30.696 31.823 0.146 0.000 0.641 1110 V HN 1.089 nan 8.190 nan 0.000 0.445 1111 H N -0.077 118.988 119.070 -0.008 0.000 2.560 1111 H HA -0.078 4.478 4.556 0.000 0.000 0.283 1111 H C 1.640 176.950 175.328 -0.030 0.000 1.028 1111 H CA 1.444 57.474 56.048 -0.031 0.000 1.221 1111 H CB -0.178 29.583 29.762 -0.002 0.000 1.363 1111 H HN 0.571 nan 8.280 nan 0.000 0.594 1112 E N 0.712 120.685 120.200 -0.379 0.000 2.415 1112 E HA 0.218 4.568 4.350 0.000 0.000 0.197 1112 E C 0.296 176.847 176.600 -0.082 0.000 1.007 1112 E CA -0.182 56.100 56.400 -0.197 0.000 0.890 1112 E CB 0.650 30.207 29.700 -0.238 0.000 0.891 1112 E HN 0.418 nan 8.360 nan 0.000 0.496 1113 I N 1.721 122.225 120.570 -0.110 0.000 2.371 1113 I HA -0.015 4.155 4.170 0.000 0.000 0.290 1113 I C 1.260 177.306 176.117 -0.118 0.000 1.028 1113 I CA -0.047 61.223 61.300 -0.049 0.000 1.345 1113 I CB 1.436 39.417 38.000 -0.033 0.000 1.407 1113 I HN 0.007 nan 8.210 nan 0.000 0.501 1114 S N 5.544 121.256 115.700 0.019 0.000 2.514 1114 S HA 0.151 4.621 4.470 0.000 0.000 0.223 1114 S C 0.032 174.740 174.600 0.180 0.000 1.046 1114 S CA -0.058 58.162 58.200 0.032 0.000 0.914 1114 S CB 0.245 63.463 63.200 0.030 0.000 0.807 1114 S HN 0.597 nan 8.310 nan 0.000 0.497 1115 Y N -0.209 120.133 120.300 0.070 0.000 2.513 1115 Y HA 0.641 5.191 4.550 0.000 0.000 0.340 1115 Y C -1.975 174.073 175.900 0.246 0.000 1.055 1115 Y CA -1.363 56.816 58.100 0.132 0.000 1.020 1115 Y CB 1.555 40.074 38.460 0.099 0.000 1.301 1115 Y HN 0.075 nan 8.280 nan 0.000 0.453 1116 I N 4.191 124.654 120.570 -0.179 0.000 2.447 1116 I HA 0.728 4.898 4.170 0.000 0.000 0.287 1116 I C -0.885 175.131 176.117 -0.168 0.000 1.023 1116 I CA -0.406 60.894 61.300 0.000 0.000 1.083 1116 I CB 1.695 39.717 38.000 0.035 0.000 1.245 1116 I HN 0.613 nan 8.210 nan 0.000 0.434 1117 A N 6.400 129.297 122.820 0.128 0.000 2.422 1117 A HA 0.828 5.148 4.320 0.000 0.000 0.302 1117 A C -0.621 177.103 177.584 0.233 0.000 1.041 1117 A CA -0.823 51.303 52.037 0.149 0.000 0.708 1117 A CB 1.246 20.425 19.000 0.299 0.000 1.257 1117 A HN 0.585 nan 8.150 nan 0.000 0.414 1118 K N 0.552 121.047 120.400 0.159 0.000 2.098 1118 K HA 0.474 4.794 4.320 0.000 0.000 0.244 1118 K C -0.991 175.706 176.600 0.162 0.000 1.014 1118 K CA -0.596 55.792 56.287 0.168 0.000 0.917 1118 K CB 0.756 33.311 32.500 0.092 0.000 1.072 1118 K HN 0.634 nan 8.250 nan 0.000 0.477 1119 D N 1.067 121.554 120.400 0.144 0.000 2.392 1119 D HA 0.127 4.767 4.640 0.000 0.000 0.228 1119 D C 0.408 176.764 176.300 0.093 0.000 1.074 1119 D CA -0.688 53.382 54.000 0.117 0.000 0.838 1119 D CB 0.653 41.517 40.800 0.107 0.000 1.067 1119 D HN 0.411 nan 8.370 nan 0.000 0.511 1120 I N 1.786 122.403 120.570 0.079 0.000 3.010 1120 I HA -0.012 4.158 4.170 0.000 0.000 0.271 1120 I C 1.595 177.749 176.117 0.063 0.000 1.293 1120 I CA 0.952 62.291 61.300 0.066 0.000 1.452 1120 I CB -1.588 36.443 38.000 0.053 0.000 1.082 1120 I HN 0.469 nan 8.210 nan 0.000 0.484 1121 T N -3.298 111.295 114.554 0.064 0.000 3.228 1121 T HA 0.339 4.689 4.350 0.000 0.000 0.278 1121 T C 0.016 174.763 174.700 0.078 0.000 1.014 1121 T CA -0.376 61.761 62.100 0.061 0.000 0.904 1121 T CB -0.273 68.623 68.868 0.046 0.000 1.110 1121 T HN 0.271 nan 8.240 nan 0.000 0.541 1122 D N 1.291 121.748 120.400 0.095 0.000 2.419 1122 D HA 0.119 4.759 4.640 0.000 0.000 0.219 1122 D C 0.475 176.840 176.300 0.108 0.000 1.349 1122 D CA -0.489 53.573 54.000 0.103 0.000 0.964 1122 D CB 0.692 41.527 40.800 0.058 0.000 1.463 1122 D HN 0.508 nan 8.370 nan 0.000 0.573 1123 H N 1.838 120.933 119.070 0.042 0.000 2.563 1123 H HA 0.220 4.776 4.556 0.000 0.000 0.272 1123 H C 0.600 175.957 175.328 0.047 0.000 1.005 1123 H CA 0.730 56.801 56.048 0.038 0.000 1.171 1123 H CB 0.325 30.102 29.762 0.026 0.000 1.351 1123 H HN 0.056 nan 8.280 nan 0.000 0.602 1124 R N 0.575 120.836 120.500 -0.399 0.000 2.633 1124 R HA 0.544 4.884 4.340 0.000 0.000 0.348 1124 R C -0.788 175.473 176.300 -0.064 0.000 1.100 1124 R CA 0.241 56.157 56.100 -0.307 0.000 1.068 1124 R CB 1.131 31.197 30.300 -0.390 0.000 1.351 1124 R HN 0.344 nan 8.270 nan 0.000 0.575 1125 A N 1.027 123.861 122.820 0.023 0.000 2.520 1125 A HA 0.691 5.011 4.320 0.000 0.000 0.298 1125 A C -1.077 176.622 177.584 0.191 0.000 1.051 1125 A CA -0.725 51.359 52.037 0.078 0.000 0.690 1125 A CB 1.159 20.177 19.000 0.030 0.000 1.281 1125 A HN 0.278 nan 8.150 nan 0.000 0.402 1126 F N 0.025 119.969 119.950 -0.011 0.000 2.745 1126 F HA 0.938 5.465 4.527 0.000 0.000 0.316 1126 F C -0.063 175.721 175.800 -0.027 0.000 1.155 1126 F CA -0.241 57.764 58.000 0.008 0.000 0.937 1126 F CB 1.045 40.036 39.000 -0.015 0.000 1.361 1126 F HN 1.189 nan 8.300 nan 0.000 0.472 1127 G N -0.046 108.652 108.800 -0.170 0.000 2.649 1127 G HA2 0.627 4.587 3.960 0.000 0.000 0.290 1127 G HA3 0.627 4.587 3.960 0.000 0.000 0.290 1127 G C -2.527 172.310 174.900 -0.105 0.000 1.426 1127 G CA -0.558 44.187 45.100 -0.590 0.000 0.794 1127 G HN 1.451 nan 8.290 nan 0.000 0.483 1128 Y N -2.263 117.786 120.300 -0.418 0.000 2.609 1128 Y HA 0.720 5.270 4.550 0.000 0.000 0.336 1128 Y C -1.091 174.775 175.900 -0.057 0.000 1.129 1128 Y CA -1.624 56.449 58.100 -0.045 0.000 1.040 1128 Y CB 1.311 39.828 38.460 0.095 0.000 1.310 1128 Y HN 0.459 nan 8.280 nan 0.000 0.460 1129 V N 2.631 122.723 119.914 0.296 0.000 2.370 1129 V HA 0.474 4.594 4.120 0.000 0.000 0.279 1129 V C 0.179 176.389 176.094 0.193 0.000 1.029 1129 V CA -0.655 61.760 62.300 0.192 0.000 0.870 1129 V CB 0.740 32.673 31.823 0.184 0.000 0.984 1129 V HN 1.095 nan 8.190 nan 0.000 0.451 1130 C N 4.383 123.724 119.300 0.068 0.000 2.470 1130 C HA 1.048 5.508 4.460 0.000 0.000 0.341 1130 C C 0.417 175.403 174.990 -0.006 0.000 1.190 1130 C CA 0.435 59.438 59.018 -0.024 0.000 1.904 1130 C CB 0.572 28.080 27.740 -0.387 0.000 2.354 1130 C HN 1.813 nan 8.230 nan 0.000 0.509 1131 G N 3.674 112.463 108.800 -0.018 0.000 2.406 1131 G HA2 0.176 4.136 3.960 0.000 0.000 0.680 1131 G HA3 0.176 4.136 3.960 0.000 0.000 0.680 1131 G C -1.628 173.291 174.900 0.033 0.000 1.338 1131 G CA -0.905 44.196 45.100 0.001 0.000 0.941 1131 G HN 0.926 nan 8.290 nan 0.000 0.633 1132 K N 0.830 121.204 120.400 -0.043 0.000 2.118 1132 K HA 0.347 4.667 4.320 0.000 0.000 0.264 1132 K C 0.520 177.023 176.600 -0.162 0.000 1.000 1132 K CA -0.675 55.585 56.287 -0.044 0.000 0.929 1132 K CB 0.789 33.262 32.500 -0.044 0.000 1.021 1132 K HN 0.606 nan 8.250 nan 0.000 0.463 1133 E N 0.400 120.555 120.200 -0.075 0.000 2.765 1133 E HA -0.108 4.242 4.350 0.000 0.000 0.256 1133 E C 1.031 177.466 176.600 -0.275 0.000 0.935 1133 E CA 1.159 57.493 56.400 -0.109 0.000 0.954 1133 E CB -0.113 29.586 29.700 -0.002 0.000 0.908 1133 E HN 0.854 nan 8.360 nan 0.000 0.500 1134 G N 3.578 112.111 108.800 -0.445 0.000 2.184 1134 G HA2 -0.358 3.603 3.960 0.000 0.000 0.264 1134 G HA3 -0.358 3.603 3.960 0.000 0.000 0.264 1134 G C 0.511 175.212 174.900 -0.332 0.000 0.975 1134 G CA 0.591 45.513 45.100 -0.297 0.000 0.642 1134 G HN 0.526 nan 8.290 nan 0.000 0.536 1135 N N 0.267 118.661 118.700 -0.511 0.000 2.672 1135 N HA 0.246 4.986 4.740 0.000 0.000 0.295 1135 N C -0.113 175.235 175.510 -0.270 0.000 1.924 1135 N CA -0.453 52.426 53.050 -0.285 0.000 0.851 1135 N CB 0.279 38.663 38.487 -0.171 0.000 1.281 1135 N HN 0.386 nan 8.380 nan 0.000 0.494 1136 H N 0.426 119.483 119.070 -0.021 0.000 2.511 1136 H HA 0.511 5.067 4.556 0.000 0.000 0.346 1136 H C 0.186 175.501 175.328 -0.021 0.000 1.128 1136 H CA 0.067 56.103 56.048 -0.019 0.000 1.342 1136 H CB 1.135 30.894 29.762 -0.005 0.000 1.470 1136 H HN 0.180 nan 8.280 nan 0.000 0.546 1137 R N 1.199 121.760 120.500 0.102 0.000 2.725 1137 R HA 0.306 4.646 4.340 0.000 0.000 0.277 1137 R C -1.340 174.983 176.300 0.039 0.000 0.987 1137 R CA -0.886 55.233 56.100 0.030 0.000 0.901 1137 R CB 2.380 32.641 30.300 -0.066 0.000 1.207 1137 R HN 0.428 nan 8.270 nan 0.000 0.463 1138 F N 2.463 122.334 119.950 -0.132 0.000 2.427 1138 F HA 0.384 4.911 4.527 0.000 0.000 0.348 1138 F C -0.809 174.825 175.800 -0.278 0.000 1.125 1138 F CA -0.732 57.159 58.000 -0.182 0.000 0.989 1138 F CB 1.260 40.193 39.000 -0.112 0.000 1.165 1138 F HN 0.097 nan 8.300 nan 0.000 0.442 1139 V N 6.151 125.460 119.914 -1.008 0.000 2.407 1139 V HA 0.679 4.799 4.120 0.000 0.000 0.278 1139 V C 0.106 175.525 176.094 -1.124 0.000 1.037 1139 V CA -0.510 61.215 62.300 -0.957 0.000 0.900 1139 V CB 0.959 32.090 31.823 -1.153 0.000 0.983 1139 V HN 0.904 nan 8.190 nan 0.000 0.459 1140 A N 6.799 129.219 122.820 -0.666 0.000 2.303 1140 A HA 0.903 5.224 4.320 0.000 0.000 0.320 1140 A C -0.776 176.570 177.584 -0.396 0.000 1.192 1140 A CA -0.460 51.275 52.037 -0.505 0.000 0.821 1140 A CB 0.586 19.490 19.000 -0.160 0.000 1.188 1140 A HN 0.763 nan 8.150 nan 0.000 0.492 1141 I N 1.778 122.063 120.570 -0.474 0.000 2.582 1141 I HA 0.372 4.542 4.170 0.000 0.000 0.292 1141 I C -0.146 175.860 176.117 -0.184 0.000 1.066 1141 I CA -0.604 60.493 61.300 -0.338 0.000 1.053 1141 I CB 2.379 40.105 38.000 -0.457 0.000 1.241 1141 I HN 0.445 nan 8.210 nan 0.000 0.421 1142 K N 4.879 125.239 120.400 -0.066 0.000 2.334 1142 K HA 0.362 4.682 4.320 0.000 0.000 0.265 1142 K C -0.496 176.123 176.600 0.032 0.000 1.039 1142 K CA -0.344 55.937 56.287 -0.011 0.000 0.920 1142 K CB 1.395 33.890 32.500 -0.008 0.000 1.160 1142 K HN 0.800 nan 8.250 nan 0.000 0.451 1143 T N -0.092 114.501 114.554 0.064 0.000 2.899 1143 T HA 0.257 4.607 4.350 0.000 0.000 0.295 1143 T C 1.466 176.193 174.700 0.045 0.000 1.033 1143 T CA -0.347 61.803 62.100 0.084 0.000 1.084 1143 T CB 1.613 70.532 68.868 0.086 0.000 0.979 1143 T HN 0.438 nan 8.240 nan 0.000 0.532 1144 A N 1.973 124.837 122.820 0.073 0.000 1.855 1144 A HA 0.020 4.340 4.320 0.000 0.000 0.215 1144 A C 1.690 179.297 177.584 0.039 0.000 1.191 1144 A CA 0.876 52.946 52.037 0.055 0.000 0.613 1144 A CB -0.461 18.583 19.000 0.073 0.000 0.829 1144 A HN 0.831 nan 8.150 nan 0.000 0.442 1145 Q N -1.148 118.687 119.800 0.059 0.000 2.204 1145 Q HA 0.607 4.947 4.340 0.000 0.000 0.175 1145 Q C 0.312 176.319 176.000 0.011 0.000 1.020 1145 Q CA -0.051 55.785 55.803 0.054 0.000 1.078 1145 Q CB -0.050 28.739 28.738 0.085 0.000 1.228 1145 Q HN 0.389 nan 8.270 nan 0.000 0.550 1146 A N -0.046 122.798 122.820 0.040 0.000 2.466 1146 A HA 0.335 4.655 4.320 0.000 0.000 0.238 1146 A C 0.851 178.417 177.584 -0.031 0.000 1.074 1146 A CA 0.683 52.736 52.037 0.025 0.000 0.774 1146 A CB -0.026 19.058 19.000 0.140 0.000 1.015 1146 A HN 0.730 nan 8.150 nan 0.000 0.498 1147 A N 0.403 123.194 122.820 -0.050 0.000 2.072 1147 A HA 0.042 4.363 4.320 0.000 0.000 0.216 1147 A C 1.788 179.252 177.584 -0.200 0.000 1.156 1147 A CA 1.233 53.204 52.037 -0.110 0.000 0.701 1147 A CB -0.437 18.575 19.000 0.019 0.000 0.816 1147 A HN 0.988 nan 8.150 nan 0.000 0.458 1148 E N 0.467 120.609 120.200 -0.097 0.000 2.065 1148 E HA -0.195 4.155 4.350 0.000 0.000 0.201 1148 E C -0.611 175.902 176.600 -0.145 0.000 1.016 1148 E CA 1.805 58.144 56.400 -0.102 0.000 0.818 1148 E CB -0.614 29.068 29.700 -0.030 0.000 0.749 1148 E HN 0.477 nan 8.360 nan 0.000 0.453 1149 P HA -0.141 nan 4.420 nan 0.000 0.218 1149 P C 1.515 178.699 177.300 -0.193 0.000 1.148 1149 P CA 1.126 64.175 63.100 -0.084 0.000 0.822 1149 P CB -0.015 31.694 31.700 0.015 0.000 0.784 1150 V N 0.331 119.980 119.914 -0.443 0.000 2.453 1150 V HA -0.164 3.956 4.120 0.000 0.000 0.247 1150 V C 2.651 178.401 176.094 -0.573 0.000 1.048 1150 V CA 1.260 63.137 62.300 -0.706 0.000 1.049 1150 V CB -0.951 30.239 31.823 -1.055 0.000 0.672 1150 V HN -0.013 nan 8.190 nan 0.000 0.457 1151 I N -0.168 120.090 120.570 -0.520 0.000 2.315 1151 I HA -0.132 4.038 4.170 0.000 0.000 0.248 1151 I C 2.270 178.220 176.117 -0.278 0.000 1.117 1151 I CA 1.372 62.425 61.300 -0.412 0.000 1.404 1151 I CB -0.979 36.844 38.000 -0.295 0.000 1.071 1151 I HN 0.267 nan 8.210 nan 0.000 0.419 1152 L N 0.371 121.475 121.223 -0.199 0.000 2.109 1152 L HA -0.138 4.202 4.340 0.000 0.000 0.207 1152 L C 2.175 178.983 176.870 -0.103 0.000 1.086 1152 L CA 1.566 56.333 54.840 -0.122 0.000 0.760 1152 L CB -1.417 40.601 42.059 -0.069 0.000 0.910 1152 L HN 0.187 nan 8.230 nan 0.000 0.437 1153 D N -0.344 120.004 120.400 -0.087 0.000 2.117 1153 D HA -0.129 4.511 4.640 0.000 0.000 0.198 1153 D C 2.469 178.643 176.300 -0.209 0.000 0.982 1153 D CA 0.891 54.920 54.000 0.047 0.000 0.828 1153 D CB 0.082 40.992 40.800 0.184 0.000 0.967 1153 D HN 0.212 nan 8.370 nan 0.000 0.464 1154 L N 0.135 121.110 121.223 -0.413 0.000 2.056 1154 L HA -0.089 4.252 4.340 0.000 0.000 0.207 1154 L C 2.628 178.990 176.870 -0.847 0.000 1.078 1154 L CA 0.839 55.213 54.840 -0.777 0.000 0.749 1154 L CB -0.203 41.409 42.059 -0.746 0.000 0.901 1154 L HN -0.056 nan 8.230 nan 0.000 0.433 1155 R N 0.010 120.239 120.500 -0.452 0.000 2.096 1155 R HA -0.167 4.173 4.340 0.000 0.000 0.235 1155 R C 1.861 178.055 176.300 -0.176 0.000 1.127 1155 R CA 1.585 57.531 56.100 -0.257 0.000 0.968 1155 R CB -0.069 30.145 30.300 -0.143 0.000 0.861 1155 R HN 0.350 nan 8.270 nan 0.000 0.440 1156 D N 0.472 120.788 120.400 -0.141 0.000 2.144 1156 D HA -0.161 4.479 4.640 0.000 0.000 0.200 1156 D C 1.820 178.079 176.300 -0.067 0.000 0.978 1156 D CA 0.758 54.747 54.000 -0.018 0.000 0.833 1156 D CB -0.082 40.791 40.800 0.122 0.000 0.961 1156 D HN 0.150 nan 8.370 nan 0.000 0.470 1157 L N 0.454 121.460 121.223 -0.361 0.000 1.961 1157 L HA -0.158 4.182 4.340 0.000 0.000 0.210 1157 L C 2.120 178.906 176.870 -0.139 0.000 1.072 1157 L CA 1.587 56.091 54.840 -0.561 0.000 0.749 1157 L CB -0.921 40.492 42.059 -1.075 0.000 0.889 1157 L HN -0.152 nan 8.230 nan 0.000 0.432 1158 F N 0.446 120.302 119.950 -0.157 0.000 2.115 1158 F HA -0.305 4.222 4.527 0.000 0.000 0.300 1158 F C 2.795 178.613 175.800 0.030 0.000 1.092 1158 F CA 1.750 59.722 58.000 -0.046 0.000 1.245 1158 F CB -1.535 37.436 39.000 -0.048 0.000 0.995 1158 F HN 0.419 nan 8.300 nan 0.000 0.481 1159 Q N 0.204 120.118 119.800 0.189 0.000 2.084 1159 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 1159 Q C 2.330 178.444 176.000 0.189 0.000 0.978 1159 Q CA 1.400 57.291 55.803 0.146 0.000 0.844 1159 Q CB -0.351 28.432 28.738 0.075 0.000 0.898 1159 Q HN 0.439 nan 8.270 nan 0.000 0.426 1160 L N 0.806 122.126 121.223 0.162 0.000 2.056 1160 L HA -0.141 4.199 4.340 0.000 0.000 0.207 1160 L C 2.133 179.146 176.870 0.238 0.000 1.078 1160 L CA 1.546 56.501 54.840 0.192 0.000 0.749 1160 L CB -0.665 41.511 42.059 0.193 0.000 0.901 1160 L HN 0.408 nan 8.230 nan 0.000 0.433 1161 I N -0.978 119.744 120.570 0.253 0.000 2.394 1161 I HA -0.336 3.835 4.170 0.000 0.000 0.251 1161 I C 2.471 178.717 176.117 0.214 0.000 1.136 1161 I CA 1.137 62.597 61.300 0.267 0.000 1.425 1161 I CB -0.357 37.810 38.000 0.278 0.000 1.079 1161 I HN 0.276 nan 8.210 nan 0.000 0.425 1162 Y N 1.802 122.172 120.300 0.117 0.000 2.163 1162 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 1162 Y C 2.620 178.564 175.900 0.073 0.000 1.136 1162 Y CA 1.619 59.768 58.100 0.083 0.000 1.147 1162 Y CB 0.032 38.536 38.460 0.074 0.000 0.987 1162 Y HN 0.059 nan 8.280 nan 0.000 0.509 1163 E N 0.489 120.854 120.200 0.275 0.000 2.038 1163 E HA -0.215 4.135 4.350 0.000 0.000 0.195 1163 E C 2.287 178.924 176.600 0.063 0.000 1.000 1163 E CA 1.678 58.180 56.400 0.170 0.000 0.803 1163 E CB -0.538 29.265 29.700 0.172 0.000 0.750 1163 E HN 0.550 nan 8.360 nan 0.000 0.448 1164 L N 0.371 121.645 121.223 0.084 0.000 2.042 1164 L HA -0.215 4.125 4.340 0.000 0.000 0.210 1164 L C 2.631 179.496 176.870 -0.007 0.000 1.076 1164 L CA 1.377 56.246 54.840 0.049 0.000 0.749 1164 L CB -0.373 41.734 42.059 0.081 0.000 0.893 1164 L HN 0.044 nan 8.230 nan 0.000 0.432 1165 K N -0.620 119.757 120.400 -0.038 0.000 2.155 1165 K HA -0.190 4.130 4.320 0.000 0.000 0.203 1165 K C 2.220 178.735 176.600 -0.142 0.000 1.052 1165 K CA 0.865 57.098 56.287 -0.090 0.000 0.948 1165 K CB 0.075 32.510 32.500 -0.110 0.000 0.728 1165 K HN 0.055 nan 8.250 nan 0.000 0.448 1166 Q N 0.572 120.247 119.800 -0.207 0.000 2.050 1166 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 1166 Q C 1.944 177.895 176.000 -0.083 0.000 0.980 1166 Q CA 1.682 57.370 55.803 -0.192 0.000 0.840 1166 Q CB -0.053 28.561 28.738 -0.208 0.000 0.898 1166 Q HN 0.160 nan 8.270 nan 0.000 0.424 1167 R N -0.239 120.233 120.500 -0.046 0.000 2.075 1167 R HA -0.153 4.187 4.340 0.000 0.000 0.232 1167 R C 1.894 178.179 176.300 -0.025 0.000 1.126 1167 R CA 1.569 57.657 56.100 -0.019 0.000 0.963 1167 R CB -0.105 30.196 30.300 0.002 0.000 0.858 1167 R HN 0.167 nan 8.270 nan 0.000 0.435 1168 E N 0.512 120.692 120.200 -0.032 0.000 2.058 1168 E HA -0.204 4.146 4.350 0.000 0.000 0.194 1168 E C 1.775 178.355 176.600 -0.034 0.000 0.997 1168 E CA 1.963 58.344 56.400 -0.032 0.000 0.801 1168 E CB 0.062 29.740 29.700 -0.037 0.000 0.746 1168 E HN 0.433 nan 8.360 nan 0.000 0.450 1169 E N -0.218 119.954 120.200 -0.046 0.000 2.051 1169 E HA -0.185 4.165 4.350 0.000 0.000 0.192 1169 E C 2.031 178.613 176.600 -0.030 0.000 0.991 1169 E CA 0.602 56.977 56.400 -0.041 0.000 0.799 1169 E CB -0.095 29.572 29.700 -0.054 0.000 0.748 1169 E HN 0.169 nan 8.360 nan 0.000 0.449 1170 L N 1.688 122.894 121.223 -0.028 0.000 1.951 1170 L HA -0.285 4.055 4.340 0.000 0.000 0.222 1170 L C 2.705 179.567 176.870 -0.013 0.000 1.078 1170 L CA 2.351 57.181 54.840 -0.017 0.000 0.778 1170 L CB -1.634 40.418 42.059 -0.011 0.000 0.893 1170 L HN 0.334 nan 8.230 nan 0.000 0.436 1171 E N 0.371 120.564 120.200 -0.013 0.000 2.031 1171 E HA -0.298 4.052 4.350 0.000 0.000 0.193 1171 E C 1.893 178.485 176.600 -0.012 0.000 0.994 1171 E CA 1.470 57.864 56.400 -0.010 0.000 0.800 1171 E CB -0.496 29.198 29.700 -0.009 0.000 0.752 1171 E HN 0.336 nan 8.360 nan 0.000 0.447 1172 K N 1.357 121.748 120.400 -0.016 0.000 2.699 1172 K HA -0.100 4.221 4.320 0.000 0.000 0.205 1172 K C 0.808 177.399 176.600 -0.016 0.000 1.008 1172 K CA 0.827 57.104 56.287 -0.017 0.000 1.100 1172 K CB -0.112 32.375 32.500 -0.021 0.000 0.878 1172 K HN 0.181 nan 8.250 nan 0.000 0.496 1173 K N -1.881 118.511 120.400 -0.014 0.000 2.646 1173 K HA 0.165 4.485 4.320 0.000 0.000 0.177 1173 K C -0.065 176.530 176.600 -0.009 0.000 1.222 1173 K CA 0.098 56.378 56.287 -0.012 0.000 1.138 1173 K CB 0.302 32.793 32.500 -0.014 0.000 0.955 1173 K HN 0.031 nan 8.250 nan 0.000 0.524 1174 A N 1.577 124.392 122.820 -0.008 0.000 2.411 1174 A HA 0.154 4.474 4.320 0.000 0.000 0.251 1174 A C 0.239 177.821 177.584 -0.005 0.000 1.317 1174 A CA -0.133 51.901 52.037 -0.005 0.000 0.904 1174 A CB -0.293 18.704 19.000 -0.005 0.000 0.993 1174 A HN 0.621 nan 8.150 nan 0.000 0.504 1175 Q N 0.000 119.797 119.800 -0.006 0.000 2.315 1175 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 1175 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 1175 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 1175 Q HN 0.000 nan 8.270 nan 0.000 0.481