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 1awt_1_D DATA FIRST_RESID 1002 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFX CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSXA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGXNIVEA XERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 1002 V HA 0.000 nan 4.120 nan 0.000 0.244 1002 V C 0.000 176.115 176.094 0.036 0.000 1.182 1002 V CA 0.000 62.316 62.300 0.027 0.000 1.235 1002 V CB 0.000 31.835 31.823 0.021 0.000 1.184 1003 N N 4.590 123.318 118.700 0.046 0.000 2.411 1003 N HA 0.356 5.096 4.740 -0.000 0.000 0.259 1003 N C -2.563 172.965 175.510 0.031 0.000 1.103 1003 N CA -1.235 51.849 53.050 0.057 0.000 0.954 1003 N CB 1.701 40.249 38.487 0.101 0.000 1.085 1003 N HN 0.378 nan 8.380 nan 0.000 0.485 1004 P HA -0.040 nan 4.420 nan 0.000 0.263 1004 P C -0.620 176.684 177.300 0.007 0.000 1.168 1004 P CA 0.591 63.702 63.100 0.019 0.000 0.759 1004 P CB 0.454 32.167 31.700 0.023 0.000 0.782 1005 T N 2.708 117.278 114.554 0.027 0.000 2.791 1005 T HA 0.491 4.841 4.350 -0.000 0.000 0.288 1005 T C -0.034 174.720 174.700 0.090 0.000 0.999 1005 T CA -0.487 61.636 62.100 0.040 0.000 0.952 1005 T CB 0.574 69.465 68.868 0.039 0.000 0.938 1005 T HN 0.236 nan 8.240 nan 0.000 0.444 1006 V N 1.251 121.234 119.914 0.115 0.000 3.113 1006 V HA 1.030 5.150 4.120 -0.000 0.000 0.316 1006 V C -1.018 175.218 176.094 0.237 0.000 1.125 1006 V CA -1.393 60.988 62.300 0.134 0.000 1.026 1006 V CB 1.759 33.627 31.823 0.076 0.000 1.080 1006 V HN 0.808 nan 8.190 nan 0.000 0.444 1007 F N -0.734 119.279 119.950 0.106 0.000 2.662 1007 F HA 0.917 5.444 4.527 -0.000 0.000 0.312 1007 F C -2.073 173.930 175.800 0.339 0.000 1.113 1007 F CA -1.410 56.627 58.000 0.062 0.000 0.951 1007 F CB 1.680 40.684 39.000 0.006 0.000 1.344 1007 F HN 0.453 nan 8.300 nan 0.000 0.462 1008 F N 1.198 121.373 119.950 0.376 0.000 2.520 1008 F HA 0.412 4.939 4.527 0.000 0.000 0.322 1008 F C -0.578 175.428 175.800 0.343 0.000 1.103 1008 F CA -1.514 56.668 58.000 0.304 0.000 0.926 1008 F CB 1.816 41.050 39.000 0.389 0.000 1.154 1008 F HN 0.475 nan 8.300 nan 0.000 0.453 1009 D N 4.146 124.834 120.400 0.480 0.000 2.373 1009 D HA 0.291 4.931 4.640 -0.000 0.000 0.227 1009 D C -0.112 176.333 176.300 0.241 0.000 1.091 1009 D CA -0.100 54.096 54.000 0.327 0.000 0.840 1009 D CB 1.581 42.557 40.800 0.292 0.000 1.060 1009 D HN 0.102 nan 8.370 nan 0.000 0.502 1010 I N 1.779 122.473 120.570 0.207 0.000 2.428 1010 I HA 0.398 4.568 4.170 -0.000 0.000 0.289 1010 I C 0.569 176.755 176.117 0.115 0.000 1.019 1010 I CA -0.779 60.622 61.300 0.169 0.000 1.351 1010 I CB 0.863 38.947 38.000 0.138 0.000 1.412 1010 I HN 0.240 nan 8.210 nan 0.000 0.513 1011 A N 6.486 129.367 122.820 0.101 0.000 2.359 1011 A HA 0.663 4.983 4.320 -0.000 0.000 0.303 1011 A C -0.838 176.765 177.584 0.032 0.000 1.066 1011 A CA -0.503 51.571 52.037 0.062 0.000 0.730 1011 A CB 1.447 20.480 19.000 0.055 0.000 1.211 1011 A HN 0.384 nan 8.150 nan 0.000 0.439 1012 V N 3.068 122.976 119.914 -0.011 0.000 2.304 1012 V HA 0.334 4.454 4.120 -0.000 0.000 0.269 1012 V C -0.807 175.223 176.094 -0.107 0.000 1.036 1012 V CA -0.280 61.955 62.300 -0.108 0.000 0.840 1012 V CB -0.084 31.604 31.823 -0.225 0.000 1.036 1012 V HN 1.008 nan 8.190 nan 0.000 0.466 1013 D N 4.768 125.120 120.400 -0.080 0.000 3.357 1013 D HA -0.079 4.561 4.640 -0.000 0.000 0.238 1013 D C 1.149 177.429 176.300 -0.034 0.000 1.126 1013 D CA 1.683 55.647 54.000 -0.061 0.000 0.984 1013 D CB -1.090 39.660 40.800 -0.085 0.000 0.925 1013 D HN 1.101 nan 8.370 nan 0.000 0.414 1014 G N 0.848 109.640 108.800 -0.014 0.000 5.206 1014 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.328 1014 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.328 1014 G C 0.225 175.129 174.900 0.006 0.000 1.382 1014 G CA 0.554 45.652 45.100 -0.003 0.000 0.994 1014 G HN 0.928 nan 8.290 nan 0.000 0.800 1015 E N 4.249 124.449 120.200 0.001 0.000 2.502 1015 E HA 0.201 4.551 4.350 -0.000 0.000 0.261 1015 E C -2.492 174.121 176.600 0.022 0.000 0.974 1015 E CA -0.582 55.824 56.400 0.010 0.000 0.936 1015 E CB 0.369 30.072 29.700 0.006 0.000 0.926 1015 E HN 0.294 nan 8.360 nan 0.000 0.459 1016 P HA 0.034 nan 4.420 nan 0.000 0.273 1016 P C 0.453 177.781 177.300 0.047 0.000 1.319 1016 P CA -0.224 62.904 63.100 0.046 0.000 0.885 1016 P CB 0.422 32.149 31.700 0.045 0.000 1.015 1017 L N 3.771 125.029 121.223 0.059 0.000 2.017 1017 L HA 0.188 4.528 4.340 -0.000 0.000 0.208 1017 L C 0.929 177.831 176.870 0.054 0.000 1.073 1017 L CA 2.324 57.204 54.840 0.067 0.000 0.745 1017 L CB -0.771 41.346 42.059 0.096 0.000 0.894 1017 L HN 0.522 nan 8.230 nan 0.000 0.432 1018 G N -1.736 107.098 108.800 0.056 0.000 2.328 1018 G HA2 0.292 4.252 3.960 -0.000 0.000 0.295 1018 G HA3 0.292 4.252 3.960 -0.000 0.000 0.295 1018 G C -1.632 173.300 174.900 0.054 0.000 1.413 1018 G CA -0.627 44.495 45.100 0.037 0.000 0.817 1018 G HN 0.239 nan 8.290 nan 0.000 0.546 1019 R N -1.044 119.469 120.500 0.021 0.000 2.598 1019 R HA 0.745 5.085 4.340 -0.000 0.000 0.279 1019 R C -1.379 174.910 176.300 -0.018 0.000 0.984 1019 R CA -0.718 55.405 56.100 0.039 0.000 0.999 1019 R CB 1.941 32.216 30.300 -0.043 0.000 1.114 1019 R HN 0.833 nan 8.270 nan 0.000 0.493 1020 V N 4.387 124.290 119.914 -0.018 0.000 2.462 1020 V HA 0.334 4.454 4.120 -0.000 0.000 0.288 1020 V C -0.808 174.971 176.094 -0.525 0.000 1.020 1020 V CA -0.310 61.842 62.300 -0.247 0.000 0.857 1020 V CB 1.566 33.247 31.823 -0.236 0.000 1.013 1020 V HN 0.975 nan 8.190 nan 0.000 0.431 1021 S N 6.505 121.921 115.700 -0.474 0.000 2.646 1021 S HA 0.844 5.314 4.470 -0.000 0.000 0.276 1021 S C -0.774 173.365 174.600 -0.768 0.000 1.222 1021 S CA -0.394 57.539 58.200 -0.445 0.000 1.014 1021 S CB 1.404 64.510 63.200 -0.156 0.000 0.991 1021 S HN 0.567 nan 8.310 nan 0.000 0.533 1022 F N -0.282 119.551 119.950 -0.196 0.000 2.603 1022 F HA 0.559 5.086 4.527 -0.000 0.000 0.317 1022 F C 0.187 175.804 175.800 -0.305 0.000 1.066 1022 F CA -0.907 56.898 58.000 -0.324 0.000 0.941 1022 F CB 1.876 40.583 39.000 -0.488 0.000 1.291 1022 F HN 0.720 nan 8.300 nan 0.000 0.472 1023 E N 2.249 122.318 120.200 -0.218 0.000 2.158 1023 E HA 0.490 4.840 4.350 -0.000 0.000 0.271 1023 E C -1.599 174.663 176.600 -0.563 0.000 0.911 1023 E CA -0.543 55.683 56.400 -0.289 0.000 0.767 1023 E CB 1.123 30.685 29.700 -0.231 0.000 1.120 1023 E HN 0.603 nan 8.360 nan 0.000 0.405 1024 L N 5.517 126.534 121.223 -0.344 0.000 2.259 1024 L HA 0.295 4.635 4.340 -0.000 0.000 0.288 1024 L C -0.408 176.366 176.870 -0.160 0.000 1.051 1024 L CA -0.795 53.839 54.840 -0.344 0.000 0.824 1024 L CB 0.134 42.115 42.059 -0.130 0.000 1.206 1024 L HN 0.630 nan 8.230 nan 0.000 0.429 1025 F N 2.340 122.249 119.950 -0.068 0.000 2.626 1025 F HA 0.050 4.577 4.527 0.000 0.000 0.368 1025 F C 1.676 177.481 175.800 0.007 0.000 1.227 1025 F CA -0.313 57.669 58.000 -0.030 0.000 1.302 1025 F CB -0.870 38.108 39.000 -0.037 0.000 1.733 1025 F HN 0.581 nan 8.300 nan 0.000 0.672 1026 A N 0.449 123.361 122.820 0.152 0.000 2.125 1026 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 1026 A C 2.050 179.692 177.584 0.097 0.000 1.156 1026 A CA 1.586 53.688 52.037 0.109 0.000 0.671 1026 A CB -0.527 18.518 19.000 0.075 0.000 0.794 1026 A HN 0.540 nan 8.150 nan 0.000 0.459 1027 D N -0.359 120.105 120.400 0.107 0.000 2.224 1027 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 1027 D C 1.553 177.885 176.300 0.053 0.000 0.965 1027 D CA 1.448 55.486 54.000 0.064 0.000 0.852 1027 D CB -0.228 40.599 40.800 0.045 0.000 0.947 1027 D HN 0.488 nan 8.370 nan 0.000 0.494 1028 K N -0.582 119.866 120.400 0.081 0.000 2.350 1028 K HA 0.235 4.555 4.320 -0.000 0.000 0.196 1028 K C -0.087 176.561 176.600 0.082 0.000 1.084 1028 K CA 0.231 56.554 56.287 0.059 0.000 0.967 1028 K CB 1.776 34.292 32.500 0.026 0.000 0.950 1028 K HN -0.067 nan 8.250 nan 0.000 0.512 1029 V N 3.191 123.182 119.914 0.127 0.000 2.462 1029 V HA 0.129 4.249 4.120 -0.000 0.000 0.257 1029 V C -2.203 173.960 176.094 0.114 0.000 0.944 1029 V CA -1.014 61.355 62.300 0.115 0.000 0.903 1029 V CB 1.103 33.023 31.823 0.162 0.000 1.128 1029 V HN 0.039 nan 8.190 nan 0.000 0.486 1030 P HA -0.074 nan 4.420 nan 0.000 0.221 1030 P C 1.480 178.808 177.300 0.047 0.000 1.155 1030 P CA 0.851 63.990 63.100 0.065 0.000 0.812 1030 P CB 0.793 32.518 31.700 0.041 0.000 0.801 1031 K N 0.494 120.892 120.400 -0.005 0.000 2.097 1031 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 1031 K C 1.912 178.448 176.600 -0.107 0.000 1.050 1031 K CA 2.048 58.266 56.287 -0.116 0.000 0.938 1031 K CB -1.287 31.106 32.500 -0.179 0.000 0.718 1031 K HN 0.003 nan 8.250 nan 0.000 0.442 1032 T N -0.068 114.512 114.554 0.044 0.000 2.901 1032 T HA 0.134 4.484 4.350 -0.000 0.000 0.252 1032 T C 1.834 176.688 174.700 0.256 0.000 1.035 1032 T CA 0.903 63.101 62.100 0.164 0.000 1.142 1032 T CB -0.402 68.461 68.868 -0.008 0.000 0.869 1032 T HN 0.298 nan 8.240 nan 0.000 0.442 1033 A N 1.753 124.756 122.820 0.304 0.000 1.940 1033 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 1033 A C 2.187 179.933 177.584 0.271 0.000 1.176 1033 A CA 1.917 54.176 52.037 0.370 0.000 0.631 1033 A CB -0.558 18.560 19.000 0.197 0.000 0.814 1033 A HN 0.400 nan 8.150 nan 0.000 0.446 1034 E N 0.580 120.897 120.200 0.196 0.000 2.204 1034 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 1034 E C 1.711 178.385 176.600 0.124 0.000 0.989 1034 E CA 1.423 57.909 56.400 0.144 0.000 0.824 1034 E CB -0.460 29.321 29.700 0.136 0.000 0.756 1034 E HN 0.654 nan 8.360 nan 0.000 0.477 1035 N N -0.785 118.043 118.700 0.213 0.000 2.062 1035 N HA -0.150 4.590 4.740 -0.000 0.000 0.191 1035 N C 1.572 177.214 175.510 0.219 0.000 1.042 1035 N CA 1.432 54.577 53.050 0.157 0.000 0.845 1035 N CB -0.570 38.166 38.487 0.416 0.000 1.024 1035 N HN 0.196 nan 8.380 nan 0.000 0.424 1036 F N 1.524 121.624 119.950 0.249 0.000 2.126 1036 F HA -0.066 4.461 4.527 0.000 0.000 0.299 1036 F C 2.586 178.455 175.800 0.114 0.000 1.096 1036 F CA 1.336 59.500 58.000 0.274 0.000 1.255 1036 F CB -0.228 38.935 39.000 0.273 0.000 0.997 1036 F HN 0.046 nan 8.300 nan 0.000 0.479 1037 R N 0.010 120.637 120.500 0.211 0.000 2.081 1037 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 1037 R C 2.281 178.543 176.300 -0.064 0.000 1.131 1037 R CA 1.309 57.444 56.100 0.059 0.000 0.960 1037 R CB -0.591 29.746 30.300 0.063 0.000 0.856 1037 R HN 0.349 nan 8.270 nan 0.000 0.436 1038 A N 0.651 123.408 122.820 -0.105 0.000 1.968 1038 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 1038 A C 2.096 179.486 177.584 -0.323 0.000 1.169 1038 A CA 0.828 52.737 52.037 -0.212 0.000 0.638 1038 A CB -0.240 18.605 19.000 -0.258 0.000 0.812 1038 A HN 0.301 nan 8.150 nan 0.000 0.446 1039 L N -0.942 120.066 121.223 -0.360 0.000 2.341 1039 L HA -0.005 4.335 4.340 -0.000 0.000 0.214 1039 L C 2.443 179.010 176.870 -0.506 0.000 1.115 1039 L CA 0.783 55.264 54.840 -0.599 0.000 0.820 1039 L CB -0.162 41.385 42.059 -0.854 0.000 0.944 1039 L HN 0.249 nan 8.230 nan 0.000 0.452 1040 S N -0.766 114.772 115.700 -0.269 0.000 2.461 1040 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 1040 S C 2.021 176.515 174.600 -0.178 0.000 1.005 1040 S CA 1.563 59.691 58.200 -0.121 0.000 0.942 1040 S CB -0.041 63.109 63.200 -0.083 0.000 0.776 1040 S HN 0.627 nan 8.310 nan 0.000 0.514 1041 T N -2.537 111.893 114.554 -0.205 0.000 3.039 1041 T HA 0.378 4.728 4.350 -0.000 0.000 0.250 1041 T C 1.531 176.102 174.700 -0.215 0.000 1.052 1041 T CA 0.860 62.850 62.100 -0.184 0.000 1.125 1041 T CB -0.094 68.684 68.868 -0.149 0.000 0.908 1041 T HN 0.476 nan 8.240 nan 0.000 0.473 1042 G N 2.615 111.236 108.800 -0.299 0.000 2.137 1042 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.237 1042 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.237 1042 G C 0.423 175.138 174.900 -0.308 0.000 1.002 1042 G CA 0.400 45.291 45.100 -0.347 0.000 0.702 1042 G HN 0.821 nan 8.290 nan 0.000 0.515 1043 E N -0.478 119.553 120.200 -0.282 0.000 2.502 1043 E HA 0.166 4.516 4.350 -0.000 0.000 0.194 1043 E C 1.669 178.110 176.600 -0.265 0.000 1.062 1043 E CA 0.366 56.632 56.400 -0.224 0.000 0.867 1043 E CB 0.044 29.640 29.700 -0.174 0.000 0.888 1043 E HN 0.327 nan 8.360 nan 0.000 0.510 1044 K N -0.240 119.916 120.400 -0.405 0.000 2.380 1044 K HA 0.186 4.506 4.320 -0.000 0.000 0.198 1044 K C 1.089 177.399 176.600 -0.484 0.000 1.070 1044 K CA 0.673 56.690 56.287 -0.451 0.000 1.040 1044 K CB 1.656 33.797 32.500 -0.598 0.000 0.903 1044 K HN 0.325 nan 8.250 nan 0.000 0.549 1045 G N 1.292 109.804 108.800 -0.480 0.000 2.617 1045 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.197 1045 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.197 1045 G C 0.120 174.906 174.900 -0.190 0.000 1.017 1045 G CA -0.053 44.894 45.100 -0.255 0.000 0.713 1045 G HN 0.228 nan 8.290 nan 0.000 0.481 1046 F N -1.027 118.764 119.950 -0.264 0.000 2.876 1046 F HA 0.949 5.476 4.527 -0.000 0.000 0.358 1046 F C 0.694 176.088 175.800 -0.677 0.000 1.209 1046 F CA -0.727 57.025 58.000 -0.412 0.000 1.051 1046 F CB 0.845 39.614 39.000 -0.385 0.000 1.474 1046 F HN 1.230 nan 8.300 nan 0.000 0.521 1047 G N -1.167 107.095 108.800 -0.897 0.000 2.352 1047 G HA2 0.112 4.072 3.960 -0.000 0.000 0.283 1047 G HA3 0.112 4.072 3.960 -0.000 0.000 0.283 1047 G C -1.249 173.189 174.900 -0.770 0.000 1.308 1047 G CA -0.541 43.888 45.100 -1.117 0.000 0.892 1047 G HN 0.621 nan 8.290 nan 0.000 0.504 1048 Y N 0.420 120.528 120.300 -0.320 0.000 2.439 1048 Y HA 0.140 4.690 4.550 -0.000 0.000 0.292 1048 Y C 2.033 177.822 175.900 -0.185 0.000 1.130 1048 Y CA 0.725 58.717 58.100 -0.179 0.000 1.254 1048 Y CB -0.122 38.156 38.460 -0.303 0.000 1.000 1048 Y HN 0.399 nan 8.280 nan 0.000 0.554 1049 K N 1.351 121.712 120.400 -0.064 0.000 2.255 1049 K HA 0.188 4.508 4.320 -0.000 0.000 0.269 1049 K C 0.993 177.590 176.600 -0.006 0.000 1.158 1049 K CA 1.120 57.375 56.287 -0.053 0.000 1.155 1049 K CB -0.791 31.663 32.500 -0.077 0.000 0.889 1049 K HN 0.498 nan 8.250 nan 0.000 0.440 1050 G N 2.004 110.813 108.800 0.014 0.000 2.316 1050 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.203 1050 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.203 1050 G C 0.050 174.988 174.900 0.064 0.000 0.999 1050 G CA 0.005 45.127 45.100 0.036 0.000 0.649 1050 G HN 0.981 nan 8.290 nan 0.000 0.489 1051 S N 0.294 116.059 115.700 0.109 0.000 2.584 1051 S HA 0.568 5.038 4.470 -0.000 0.000 0.270 1051 S C 0.930 175.584 174.600 0.091 0.000 1.346 1051 S CA 0.297 58.599 58.200 0.169 0.000 1.018 1051 S CB 1.226 64.590 63.200 0.274 0.000 0.899 1051 S HN 1.828 nan 8.310 nan 0.000 0.542 1052 C N 0.430 119.795 119.300 0.108 0.000 2.564 1052 C HA 0.833 5.293 4.460 -0.000 0.000 0.381 1052 C C -0.494 174.530 174.990 0.057 0.000 1.297 1052 C CA -1.283 57.818 59.018 0.139 0.000 1.846 1052 C CB -0.328 27.497 27.740 0.142 0.000 2.198 1052 C HN 0.738 nan 8.230 nan 0.000 0.507 1053 F N 1.981 121.974 119.950 0.072 0.000 2.329 1053 F HA 0.325 4.852 4.527 -0.000 0.000 0.362 1053 F C 2.061 177.854 175.800 -0.011 0.000 1.113 1053 F CA -0.363 57.636 58.000 -0.001 0.000 1.212 1053 F CB -0.135 38.885 39.000 0.033 0.000 1.509 1053 F HN 0.768 nan 8.300 nan 0.000 0.546 1054 H N 1.325 120.444 119.070 0.082 0.000 2.489 1054 H HA -0.002 4.554 4.556 0.000 0.000 0.293 1054 H C 0.473 175.853 175.328 0.086 0.000 1.066 1054 H CA 0.619 56.710 56.048 0.073 0.000 1.305 1054 H CB 0.317 30.096 29.762 0.028 0.000 1.386 1054 H HN 0.426 nan 8.280 nan 0.000 0.551 1055 R N 0.853 121.197 120.500 -0.260 0.000 2.521 1055 R HA 0.444 4.784 4.340 -0.000 0.000 0.295 1055 R C -1.588 174.707 176.300 -0.008 0.000 1.183 1055 R CA -0.363 55.677 56.100 -0.101 0.000 0.957 1055 R CB 0.745 30.947 30.300 -0.163 0.000 1.171 1055 R HN 0.110 nan 8.270 nan 0.000 0.494 1056 I N 6.354 126.970 120.570 0.077 0.000 2.411 1056 I HA 0.361 4.531 4.170 -0.000 0.000 0.284 1056 I C -0.265 175.919 176.117 0.111 0.000 1.012 1056 I CA -0.657 60.703 61.300 0.101 0.000 1.119 1056 I CB 1.861 39.933 38.000 0.119 0.000 1.261 1056 I HN 0.467 nan 8.210 nan 0.000 0.448 1057 I N 8.052 128.702 120.570 0.133 0.000 2.359 1057 I HA 0.314 4.484 4.170 -0.000 0.000 0.284 1057 I C -2.279 173.957 176.117 0.199 0.000 1.018 1057 I CA -2.006 59.407 61.300 0.190 0.000 1.173 1057 I CB 1.270 39.456 38.000 0.310 0.000 1.326 1057 I HN 0.179 nan 8.210 nan 0.000 0.462 1058 P HA -0.045 nan 4.420 nan 0.000 0.261 1058 P C 0.988 178.382 177.300 0.157 0.000 1.165 1058 P CA 0.983 64.150 63.100 0.112 0.000 0.759 1058 P CB 0.482 32.224 31.700 0.070 0.000 0.772 1059 G N 1.324 110.217 108.800 0.154 0.000 2.212 1059 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.266 1059 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.266 1059 G C -0.007 175.091 174.900 0.329 0.000 0.978 1059 G CA -0.107 45.107 45.100 0.190 0.000 0.632 1059 G HN 0.525 nan 8.290 nan 0.000 0.537 1063 Q N 1.772 121.652 119.800 0.134 0.000 2.293 1063 Q HA 0.732 5.072 4.340 -0.000 0.000 0.261 1063 Q C 0.139 175.811 176.000 -0.548 0.000 0.960 1063 Q CA 0.049 55.749 55.803 -0.172 0.000 0.882 1063 Q CB 1.839 30.415 28.738 -0.269 0.000 1.275 1063 Q HN 1.008 nan 8.270 nan 0.000 0.445 1064 G N 0.250 108.440 108.800 -1.016 0.000 2.846 1064 G HA2 0.567 4.527 3.960 -0.000 0.000 0.299 1064 G HA3 0.567 4.527 3.960 -0.000 0.000 0.299 1064 G C 0.150 174.411 174.900 -1.065 0.000 1.242 1064 G CA -0.126 44.273 45.100 -1.168 0.000 0.800 1064 G HN 1.078 nan 8.290 nan 0.000 0.538 1065 G N -0.728 107.710 108.800 -0.603 0.000 2.175 1065 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 1065 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 1065 G C 0.169 175.220 174.900 0.252 0.000 0.982 1065 G CA 0.746 45.901 45.100 0.091 0.000 0.641 1065 G HN 0.899 nan 8.290 nan 0.000 0.527 1066 D N 0.905 121.330 120.400 0.042 0.000 2.522 1066 D HA 0.449 5.089 4.640 -0.000 0.000 0.218 1066 D C 1.533 177.739 176.300 -0.157 0.000 1.149 1066 D CA -0.860 53.049 54.000 -0.151 0.000 0.981 1066 D CB -0.760 39.890 40.800 -0.249 0.000 1.041 1066 D HN 0.348 nan 8.370 nan 0.000 0.518 1067 F N 0.582 120.496 119.950 -0.059 0.000 2.780 1067 F HA 0.101 4.628 4.527 -0.000 0.000 0.299 1067 F C 1.791 177.350 175.800 -0.401 0.000 1.146 1067 F CA 0.497 58.447 58.000 -0.083 0.000 1.428 1067 F CB -0.613 38.425 39.000 0.063 0.000 1.115 1067 F HN 0.133 nan 8.300 nan 0.000 0.583 1068 T N -2.162 111.980 114.554 -0.687 0.000 2.980 1068 T HA 0.180 4.530 4.350 -0.000 0.000 0.239 1068 T C 1.964 176.283 174.700 -0.636 0.000 1.011 1068 T CA 0.117 61.906 62.100 -0.519 0.000 1.171 1068 T CB -0.180 68.425 68.868 -0.438 0.000 0.873 1068 T HN 0.133 nan 8.240 nan 0.000 0.431 1069 R N 0.303 120.452 120.500 -0.585 0.000 2.128 1069 R HA 0.149 4.489 4.340 -0.000 0.000 0.211 1069 R C 0.608 176.743 176.300 -0.275 0.000 1.067 1069 R CA 0.895 56.784 56.100 -0.353 0.000 1.010 1069 R CB -0.438 29.708 30.300 -0.257 0.000 0.922 1069 R HN 0.656 nan 8.270 nan 0.000 0.457 1070 H N -0.232 118.734 119.070 -0.173 0.000 3.237 1070 H HA -0.119 4.437 4.556 -0.000 0.000 0.231 1070 H C 0.172 175.341 175.328 -0.266 0.000 1.148 1070 H CA 1.299 57.256 56.048 -0.151 0.000 1.155 1070 H CB -1.767 27.965 29.762 -0.049 0.000 1.210 1070 H HN 0.430 nan 8.280 nan 0.000 0.317 1071 N N -0.708 117.789 118.700 -0.339 0.000 2.159 1071 N HA 0.290 5.030 4.740 -0.000 0.000 0.217 1071 N C 1.557 176.689 175.510 -0.630 0.000 1.223 1071 N CA 0.923 53.747 53.050 -0.377 0.000 0.896 1071 N CB 1.032 39.431 38.487 -0.146 0.000 1.064 1071 N HN 0.426 nan 8.380 nan 0.000 0.518 1072 G N -1.010 107.292 108.800 -0.830 0.000 2.211 1072 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.201 1072 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.201 1072 G C 0.844 175.625 174.900 -0.198 0.000 0.997 1072 G CA 0.453 45.300 45.100 -0.422 0.000 0.652 1072 G HN 0.323 nan 8.290 nan 0.000 0.500 1073 T N 0.303 114.724 114.554 -0.221 0.000 3.031 1073 T HA 0.420 4.770 4.350 -0.000 0.000 0.254 1073 T C 1.634 176.228 174.700 -0.176 0.000 1.060 1073 T CA 1.410 63.418 62.100 -0.154 0.000 1.135 1073 T CB 0.312 69.103 68.868 -0.127 0.000 0.896 1073 T HN 0.879 nan 8.240 nan 0.000 0.472 1074 G N -0.298 108.354 108.800 -0.247 0.000 2.583 1074 G HA2 0.583 4.543 3.960 -0.000 0.000 0.280 1074 G HA3 0.583 4.543 3.960 -0.000 0.000 0.280 1074 G C -0.025 174.664 174.900 -0.352 0.000 1.376 1074 G CA -0.155 44.768 45.100 -0.295 0.000 1.043 1074 G HN 0.668 nan 8.290 nan 0.000 0.538 1075 G N -1.249 107.246 108.800 -0.508 0.000 2.674 1075 G HA2 0.334 4.294 3.960 -0.000 0.000 0.686 1075 G HA3 0.334 4.294 3.960 -0.000 0.000 0.686 1075 G C -0.495 174.172 174.900 -0.388 0.000 1.195 1075 G CA 0.073 44.774 45.100 -0.665 0.000 0.776 1075 G HN 0.915 nan 8.290 nan 0.000 0.654 1076 K N -0.948 119.273 120.400 -0.298 0.000 1.961 1076 K HA 0.907 5.227 4.320 -0.000 0.000 0.247 1076 K C -0.047 176.691 176.600 0.229 0.000 0.976 1076 K CA -0.330 55.941 56.287 -0.027 0.000 0.828 1076 K CB 1.462 33.892 32.500 -0.117 0.000 1.585 1076 K HN 1.573 nan 8.250 nan 0.000 0.537 1077 S N -0.865 115.016 115.700 0.302 0.000 2.564 1077 S HA 0.299 4.769 4.470 -0.000 0.000 0.274 1077 S C 1.022 175.804 174.600 0.303 0.000 1.124 1077 S CA -0.932 57.497 58.200 0.381 0.000 0.869 1077 S CB 0.880 64.410 63.200 0.550 0.000 1.105 1077 S HN 0.779 nan 8.310 nan 0.000 0.472 1078 I N -1.410 119.168 120.570 0.013 0.000 2.567 1078 I HA -0.058 4.112 4.170 -0.000 0.000 0.257 1078 I C 1.083 177.083 176.117 -0.194 0.000 1.184 1078 I CA 0.996 62.177 61.300 -0.199 0.000 1.451 1078 I CB -0.503 37.174 38.000 -0.538 0.000 1.089 1078 I HN 0.622 nan 8.210 nan 0.000 0.441 1079 Y N 2.032 122.378 120.300 0.077 0.000 2.769 1079 Y HA 0.344 4.894 4.550 0.000 0.000 0.230 1079 Y C 2.451 178.400 175.900 0.083 0.000 0.966 1079 Y CA 1.189 59.309 58.100 0.033 0.000 0.993 1079 Y CB -1.333 37.103 38.460 -0.040 0.000 1.064 1079 Y HN 0.014 nan 8.280 nan 0.000 0.468 1080 G N -1.404 107.582 108.800 0.310 0.000 2.543 1080 G HA2 0.137 4.097 3.960 -0.000 0.000 0.221 1080 G HA3 0.137 4.097 3.960 -0.000 0.000 0.221 1080 G C 1.054 176.054 174.900 0.167 0.000 1.902 1080 G CA 0.737 45.953 45.100 0.194 0.000 0.838 1080 G HN 0.384 nan 8.290 nan 0.000 0.650 1081 E N -1.202 119.097 120.200 0.166 0.000 3.155 1081 E HA 0.108 4.458 4.350 -0.000 0.000 0.208 1081 E C -0.219 176.465 176.600 0.140 0.000 1.060 1081 E CA -0.096 56.370 56.400 0.109 0.000 1.522 1081 E CB 0.726 30.458 29.700 0.052 0.000 1.433 1081 E HN 0.272 nan 8.360 nan 0.000 0.709 1082 K N 0.689 121.181 120.400 0.154 0.000 2.477 1082 K HA 0.348 4.668 4.320 -0.000 0.000 0.255 1082 K C -0.957 175.777 176.600 0.223 0.000 0.952 1082 K CA -0.758 55.604 56.287 0.125 0.000 0.826 1082 K CB 1.569 34.083 32.500 0.025 0.000 1.331 1082 K HN 0.077 nan 8.250 nan 0.000 0.437 1083 F N -1.504 118.485 119.950 0.064 0.000 2.603 1083 F HA 0.569 5.096 4.527 -0.000 0.000 0.317 1083 F C -0.520 175.283 175.800 0.005 0.000 1.066 1083 F CA -1.222 56.789 58.000 0.020 0.000 0.941 1083 F CB 1.150 40.138 39.000 -0.019 0.000 1.291 1083 F HN 0.504 nan 8.300 nan 0.000 0.472 1084 E N 0.911 121.244 120.200 0.221 0.000 2.384 1084 E HA 0.086 4.436 4.350 -0.000 0.000 0.266 1084 E C -1.173 175.506 176.600 0.131 0.000 1.012 1084 E CA -0.110 56.364 56.400 0.124 0.000 0.901 1084 E CB 0.175 29.945 29.700 0.116 0.000 0.967 1084 E HN 0.459 nan 8.360 nan 0.000 0.435 1085 D N 3.247 123.672 120.400 0.043 0.000 2.383 1085 D HA -0.081 4.559 4.640 -0.000 0.000 0.275 1085 D C 0.963 177.264 176.300 0.003 0.000 1.344 1085 D CA 0.412 54.386 54.000 -0.044 0.000 0.984 1085 D CB 0.344 41.148 40.800 0.006 0.000 1.104 1085 D HN 0.502 nan 8.370 nan 0.000 0.524 1086 E N 2.797 123.009 120.200 0.020 0.000 2.082 1086 E HA -0.311 4.039 4.350 -0.000 0.000 0.215 1086 E C 0.470 177.077 176.600 0.011 0.000 1.048 1086 E CA 1.582 57.997 56.400 0.024 0.000 0.869 1086 E CB 0.220 29.930 29.700 0.016 0.000 0.773 1086 E HN 0.642 nan 8.360 nan 0.000 0.466 1087 N N -2.515 116.127 118.700 -0.097 0.000 3.106 1087 N HA 0.115 4.855 4.740 -0.000 0.000 0.253 1087 N C -1.446 173.929 175.510 -0.225 0.000 1.506 1087 N CA -0.673 52.381 53.050 0.006 0.000 0.876 1087 N CB 0.094 38.617 38.487 0.061 0.000 1.452 1087 N HN 0.029 nan 8.380 nan 0.000 0.542 1088 F N 0.200 120.182 119.950 0.053 0.000 2.679 1088 F HA 0.544 5.071 4.527 -0.000 0.000 0.354 1088 F C 1.171 177.000 175.800 0.048 0.000 1.423 1088 F CA -0.703 57.333 58.000 0.061 0.000 1.141 1088 F CB 0.028 39.069 39.000 0.068 0.000 1.168 1088 F HN 0.398 nan 8.300 nan 0.000 0.530 1089 I N -0.120 120.526 120.570 0.126 0.000 2.480 1089 I HA -0.052 4.118 4.170 -0.000 0.000 0.251 1089 I C 0.702 176.849 176.117 0.050 0.000 1.124 1089 I CA 0.862 62.210 61.300 0.080 0.000 1.444 1089 I CB 0.125 38.150 38.000 0.043 0.000 1.098 1089 I HN 0.025 nan 8.210 nan 0.000 0.428 1090 L N 1.071 122.315 121.223 0.034 0.000 2.343 1090 L HA 0.351 4.691 4.340 -0.000 0.000 0.275 1090 L C -0.273 176.597 176.870 -0.000 0.000 1.056 1090 L CA -0.498 54.342 54.840 0.000 0.000 0.804 1090 L CB 1.021 43.081 42.059 0.002 0.000 1.203 1090 L HN -0.040 nan 8.230 nan 0.000 0.440 1091 K N -0.082 120.311 120.400 -0.011 0.000 2.211 1091 K HA 0.443 4.763 4.320 -0.000 0.000 0.237 1091 K C -0.956 175.593 176.600 -0.084 0.000 1.002 1091 K CA -0.924 55.376 56.287 0.022 0.000 0.885 1091 K CB 1.067 33.618 32.500 0.085 0.000 1.136 1091 K HN 0.415 nan 8.250 nan 0.000 0.448 1092 H N 0.700 119.789 119.070 0.032 0.000 2.820 1092 H HA 0.046 4.602 4.556 -0.000 0.000 0.248 1092 H C 0.625 175.949 175.328 -0.005 0.000 1.714 1092 H CA -0.204 55.848 56.048 0.006 0.000 1.334 1092 H CB -0.292 29.448 29.762 -0.037 0.000 1.693 1092 H HN 0.666 nan 8.280 nan 0.000 0.548 1093 T N -1.318 113.279 114.554 0.071 0.000 2.995 1093 T HA 0.222 4.572 4.350 -0.000 0.000 0.269 1093 T C 1.177 175.913 174.700 0.061 0.000 1.091 1093 T CA 0.513 62.648 62.100 0.058 0.000 1.128 1093 T CB 0.294 69.182 68.868 0.033 0.000 0.891 1093 T HN 0.625 nan 8.240 nan 0.000 0.492 1094 G N 0.751 109.590 108.800 0.065 0.000 2.323 1094 G HA2 0.445 4.405 3.960 -0.000 0.000 0.291 1094 G HA3 0.445 4.405 3.960 -0.000 0.000 0.291 1094 G C -3.356 171.583 174.900 0.066 0.000 1.278 1094 G CA -1.184 43.956 45.100 0.067 0.000 0.860 1094 G HN -0.000 nan 8.290 nan 0.000 0.504 1095 P HA 0.370 nan 4.420 nan 0.000 0.265 1095 P C 0.974 178.294 177.300 0.034 0.000 1.193 1095 P CA 2.130 65.263 63.100 0.056 0.000 0.765 1095 P CB 1.022 32.751 31.700 0.048 0.000 0.823 1096 G N 2.632 111.450 108.800 0.030 0.000 2.254 1096 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.225 1096 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.225 1096 G C 0.191 175.086 174.900 -0.008 0.000 1.003 1096 G CA -0.552 44.552 45.100 0.007 0.000 0.622 1096 G HN 0.461 nan 8.290 nan 0.000 0.507 1097 I N 1.784 122.350 120.570 -0.007 0.000 2.668 1097 I HA 0.237 4.407 4.170 -0.000 0.000 0.285 1097 I C 0.516 176.544 176.117 -0.148 0.000 1.168 1097 I CA -0.167 61.096 61.300 -0.063 0.000 1.424 1097 I CB 0.760 38.734 38.000 -0.044 0.000 1.377 1097 I HN 0.237 nan 8.210 nan 0.000 0.560 1098 L N 7.514 128.566 121.223 -0.285 0.000 2.272 1098 L HA 0.447 4.787 4.340 -0.000 0.000 0.289 1098 L C 0.020 176.607 176.870 -0.472 0.000 1.032 1098 L CA 0.625 55.178 54.840 -0.478 0.000 0.810 1098 L CB 1.306 42.872 42.059 -0.822 0.000 1.205 1098 L HN 0.656 nan 8.230 nan 0.000 0.422 1102 N N 0.760 119.420 118.700 -0.066 0.000 2.447 1102 N HA 0.728 5.468 4.740 -0.000 0.000 0.271 1102 N C 0.133 175.677 175.510 0.057 0.000 1.226 1102 N CA -0.142 52.918 53.050 0.017 0.000 0.980 1102 N CB 1.277 39.822 38.487 0.098 0.000 1.206 1102 N HN 0.877 nan 8.380 nan 0.000 0.558 1103 A N -0.460 122.390 122.820 0.050 0.000 3.215 1103 A HA 0.699 5.019 4.320 -0.000 0.000 0.320 1103 A C 0.535 178.157 177.584 0.063 0.000 1.084 1103 A CA -0.225 51.842 52.037 0.051 0.000 0.969 1103 A CB -1.297 17.713 19.000 0.017 0.000 1.064 1103 A HN 1.346 nan 8.150 nan 0.000 0.513 1104 G N 1.400 110.263 108.800 0.105 0.000 2.854 1104 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.686 1104 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.686 1104 G C -2.424 172.527 174.900 0.084 0.000 1.202 1104 G CA -0.628 44.527 45.100 0.092 0.000 0.878 1104 G HN 0.500 nan 8.290 nan 0.000 0.583 1105 P HA -0.144 nan 4.420 nan 0.000 0.261 1105 P C 0.701 178.046 177.300 0.075 0.000 1.101 1105 P CA 1.724 64.882 63.100 0.097 0.000 0.751 1105 P CB -0.004 31.729 31.700 0.056 0.000 0.683 1106 N N -0.462 118.293 118.700 0.091 0.000 2.735 1106 N HA -0.170 4.570 4.740 -0.000 0.000 0.248 1106 N C -0.262 175.250 175.510 0.004 0.000 1.083 1106 N CA 1.858 54.939 53.050 0.052 0.000 0.703 1106 N CB -2.008 36.514 38.487 0.058 0.000 1.005 1106 N HN 0.571 nan 8.380 nan 0.000 0.550 1107 T N -4.085 110.454 114.554 -0.025 0.000 3.624 1107 T HA 0.266 4.616 4.350 -0.000 0.000 0.244 1107 T C -0.380 174.238 174.700 -0.136 0.000 1.063 1107 T CA -0.807 61.261 62.100 -0.054 0.000 1.252 1107 T CB 0.133 68.995 68.868 -0.010 0.000 1.021 1107 T HN 0.030 nan 8.240 nan 0.000 0.590 1108 N N 1.130 119.637 118.700 -0.323 0.000 2.422 1108 N HA 0.494 5.234 4.740 -0.000 0.000 0.264 1108 N C 0.746 175.987 175.510 -0.448 0.000 1.063 1108 N CA -0.025 52.702 53.050 -0.538 0.000 0.959 1108 N CB 1.940 39.735 38.487 -1.154 0.000 1.087 1108 N HN 0.633 nan 8.380 nan 0.000 0.483 1109 G N 0.712 109.420 108.800 -0.154 0.000 2.694 1109 G HA2 0.032 3.992 3.960 -0.000 0.000 0.212 1109 G HA3 0.032 3.992 3.960 -0.000 0.000 0.212 1109 G C 0.734 175.759 174.900 0.209 0.000 2.030 1109 G CA 0.071 45.199 45.100 0.045 0.000 0.731 1109 G HN 0.518 nan 8.290 nan 0.000 0.795 1110 S N -1.019 114.810 115.700 0.215 0.000 2.589 1110 S HA 0.276 4.746 4.470 -0.000 0.000 0.235 1110 S C 0.675 175.588 174.600 0.521 0.000 1.051 1110 S CA -0.168 58.302 58.200 0.449 0.000 0.978 1110 S CB 0.189 63.664 63.200 0.457 0.000 0.929 1110 S HN 0.376 nan 8.310 nan 0.000 0.523 1111 Q N 1.328 121.271 119.800 0.238 0.000 2.332 1111 Q HA 0.523 4.863 4.340 -0.000 0.000 0.263 1111 Q C -0.768 175.346 176.000 0.190 0.000 0.979 1111 Q CA -0.085 55.784 55.803 0.110 0.000 0.885 1111 Q CB 0.555 29.302 28.738 0.014 0.000 1.218 1111 Q HN 0.652 nan 8.270 nan 0.000 0.405 1112 F N 0.015 120.070 119.950 0.176 0.000 2.692 1112 F HA 0.797 5.324 4.527 -0.000 0.000 0.320 1112 F C -1.383 174.550 175.800 0.220 0.000 1.123 1112 F CA -1.801 56.304 58.000 0.174 0.000 0.961 1112 F CB 1.107 40.243 39.000 0.226 0.000 1.383 1112 F HN 0.395 nan 8.300 nan 0.000 0.483 1113 F N -0.186 119.906 119.950 0.237 0.000 2.608 1113 F HA 0.790 5.317 4.527 -0.000 0.000 0.309 1113 F C -1.874 174.070 175.800 0.241 0.000 1.103 1113 F CA -1.888 56.198 58.000 0.143 0.000 0.954 1113 F CB 1.183 40.143 39.000 -0.066 0.000 1.267 1113 F HN 0.487 nan 8.300 nan 0.000 0.444 1114 I N 3.044 123.822 120.570 0.346 0.000 2.321 1114 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 1114 I C -0.376 175.849 176.117 0.179 0.000 0.998 1114 I CA -0.673 60.754 61.300 0.211 0.000 1.227 1114 I CB 1.170 39.368 38.000 0.331 0.000 1.368 1114 I HN 0.702 nan 8.210 nan 0.000 0.466 1115 C N 4.025 123.395 119.300 0.117 0.000 2.632 1115 C HA 0.172 4.632 4.460 -0.000 0.000 0.415 1115 C C 1.666 176.715 174.990 0.099 0.000 1.332 1115 C CA -0.220 58.877 59.018 0.131 0.000 1.874 1115 C CB -0.167 27.657 27.740 0.140 0.000 2.596 1115 C HN 0.867 nan 8.230 nan 0.000 0.590 1116 T N -0.828 113.789 114.554 0.105 0.000 3.228 1116 T HA 0.589 4.939 4.350 -0.000 0.000 0.278 1116 T C -0.088 174.683 174.700 0.119 0.000 1.014 1116 T CA 0.350 62.506 62.100 0.094 0.000 0.904 1116 T CB -0.017 68.901 68.868 0.083 0.000 1.110 1116 T HN 1.267 nan 8.240 nan 0.000 0.541 1117 A N 0.843 123.745 122.820 0.138 0.000 2.452 1117 A HA 0.591 4.911 4.320 -0.000 0.000 0.294 1117 A C -1.364 176.304 177.584 0.140 0.000 1.010 1117 A CA -1.217 50.912 52.037 0.154 0.000 0.613 1117 A CB 0.441 19.570 19.000 0.214 0.000 1.363 1117 A HN 0.315 nan 8.150 nan 0.000 0.463 1118 K N 1.069 121.549 120.400 0.134 0.000 2.378 1118 K HA 0.393 4.713 4.320 -0.000 0.000 0.288 1118 K C 0.040 176.629 176.600 -0.018 0.000 1.057 1118 K CA 0.939 57.280 56.287 0.090 0.000 0.971 1118 K CB 0.116 32.684 32.500 0.114 0.000 0.975 1118 K HN 0.861 nan 8.250 nan 0.000 0.475 1119 T N 1.751 116.155 114.554 -0.250 0.000 3.427 1119 T HA 0.082 4.432 4.350 -0.000 0.000 0.306 1119 T C 0.780 174.973 174.700 -0.846 0.000 1.733 1119 T CA -0.786 60.651 62.100 -1.104 0.000 1.599 1119 T CB 0.606 68.970 68.868 -0.839 0.000 0.964 1119 T HN 0.727 nan 8.240 nan 0.000 0.701 1120 E N 1.526 121.528 120.200 -0.330 0.000 2.265 1120 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 1120 E C 1.309 177.908 176.600 -0.002 0.000 0.996 1120 E CA 0.896 57.272 56.400 -0.040 0.000 0.832 1120 E CB -0.632 29.137 29.700 0.115 0.000 0.756 1120 E HN 0.961 nan 8.360 nan 0.000 0.491 1121 W N 1.040 122.345 121.300 0.008 0.000 2.465 1121 W HA 0.122 4.782 4.660 -0.000 0.000 0.268 1121 W C 1.662 178.134 176.519 -0.078 0.000 1.242 1121 W CA 0.173 57.499 57.345 -0.032 0.000 1.248 1121 W CB -0.640 28.791 29.460 -0.050 0.000 1.118 1121 W HN -0.117 nan 8.180 nan 0.000 0.587 1122 L N 1.155 122.115 121.223 -0.439 0.000 2.591 1122 L HA 0.091 4.431 4.340 -0.000 0.000 0.228 1122 L C 0.011 176.770 176.870 -0.186 0.000 1.133 1122 L CA 0.061 54.622 54.840 -0.465 0.000 0.880 1122 L CB -0.825 40.714 42.059 -0.868 0.000 1.033 1122 L HN -0.228 nan 8.230 nan 0.000 0.450 1123 D N 1.312 121.705 120.400 -0.012 0.000 2.412 1123 D HA 0.273 4.913 4.640 -0.000 0.000 0.257 1123 D C 1.222 177.619 176.300 0.162 0.000 1.217 1123 D CA 1.309 55.438 54.000 0.215 0.000 0.897 1123 D CB 0.813 41.715 40.800 0.169 0.000 1.132 1123 D HN 0.290 nan 8.370 nan 0.000 0.493 1124 G N 2.681 111.648 108.800 0.279 0.000 2.195 1124 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.246 1124 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.246 1124 G C 1.186 176.052 174.900 -0.056 0.000 0.984 1124 G CA 0.447 45.602 45.100 0.092 0.000 0.633 1124 G HN 0.523 nan 8.290 nan 0.000 0.525 1125 K N -0.736 119.754 120.400 0.150 0.000 2.287 1125 K HA 0.180 4.500 4.320 -0.000 0.000 0.199 1125 K C 0.227 177.046 176.600 0.366 0.000 1.061 1125 K CA 0.247 56.567 56.287 0.055 0.000 0.976 1125 K CB 0.227 32.572 32.500 -0.260 0.000 0.898 1125 K HN 0.441 nan 8.250 nan 0.000 0.492 1126 H N -0.210 119.186 119.070 0.545 0.000 2.495 1126 H HA 0.231 4.787 4.556 0.000 0.000 0.348 1126 H C -1.036 174.427 175.328 0.226 0.000 1.113 1126 H CA -1.008 55.306 56.048 0.444 0.000 1.195 1126 H CB 1.749 31.877 29.762 0.611 0.000 1.521 1126 H HN -0.249 nan 8.280 nan 0.000 0.509 1127 V N 4.257 124.162 119.914 -0.015 0.000 2.387 1127 V HA 0.028 4.148 4.120 -0.000 0.000 0.260 1127 V C 0.478 176.510 176.094 -0.104 0.000 1.054 1127 V CA -0.395 61.721 62.300 -0.306 0.000 0.967 1127 V CB 0.149 31.685 31.823 -0.479 0.000 1.036 1127 V HN 0.424 nan 8.190 nan 0.000 0.481 1128 V N 7.152 127.030 119.914 -0.060 0.000 2.555 1128 V HA 0.215 4.335 4.120 -0.000 0.000 0.286 1128 V C 0.551 176.764 176.094 0.199 0.000 1.044 1128 V CA 0.122 62.413 62.300 -0.014 0.000 1.026 1128 V CB 0.680 32.394 31.823 -0.182 0.000 0.981 1128 V HN 0.922 nan 8.190 nan 0.000 0.480 1129 F N 1.347 121.185 119.950 -0.187 0.000 2.936 1129 F HA 0.787 5.314 4.527 -0.000 0.000 0.334 1129 F C 0.276 175.814 175.800 -0.437 0.000 1.170 1129 F CA -0.642 57.266 58.000 -0.154 0.000 1.104 1129 F CB -0.031 38.865 39.000 -0.172 0.000 1.216 1129 F HN 0.643 nan 8.300 nan 0.000 0.518 1130 G N 0.975 109.268 108.800 -0.845 0.000 2.356 1130 G HA2 0.488 4.448 3.960 -0.000 0.000 0.294 1130 G HA3 0.488 4.448 3.960 -0.000 0.000 0.294 1130 G C -2.320 172.113 174.900 -0.779 0.000 1.423 1130 G CA -0.718 43.576 45.100 -1.342 0.000 0.806 1130 G HN 0.373 nan 8.290 nan 0.000 0.527 1131 K N -0.271 119.770 120.400 -0.599 0.000 2.557 1131 K HA 0.462 4.782 4.320 -0.000 0.000 0.261 1131 K C -0.803 175.720 176.600 -0.129 0.000 0.932 1131 K CA -0.667 55.493 56.287 -0.212 0.000 0.829 1131 K CB 1.399 33.883 32.500 -0.026 0.000 1.358 1131 K HN 0.826 nan 8.250 nan 0.000 0.430 1132 V N 5.236 125.097 119.914 -0.088 0.000 2.486 1132 V HA -0.077 4.043 4.120 -0.000 0.000 0.290 1132 V C 1.554 177.553 176.094 -0.159 0.000 0.991 1132 V CA 0.658 62.836 62.300 -0.204 0.000 1.142 1132 V CB -0.452 31.270 31.823 -0.167 0.000 0.926 1132 V HN 0.751 nan 8.190 nan 0.000 0.472 1133 K N 3.256 123.544 120.400 -0.187 0.000 2.044 1133 K HA 0.111 4.431 4.320 -0.000 0.000 0.204 1133 K C 0.485 177.014 176.600 -0.117 0.000 1.045 1133 K CA 0.663 56.880 56.287 -0.117 0.000 0.951 1133 K CB 0.282 32.720 32.500 -0.103 0.000 0.738 1133 K HN 0.628 nan 8.250 nan 0.000 0.443 1134 E N -0.077 120.028 120.200 -0.159 0.000 2.277 1134 E HA 0.393 4.743 4.350 -0.000 0.000 0.266 1134 E C -0.015 176.491 176.600 -0.158 0.000 0.901 1134 E CA -0.306 56.014 56.400 -0.134 0.000 0.782 1134 E CB 2.032 31.658 29.700 -0.124 0.000 1.228 1134 E HN 0.335 nan 8.360 nan 0.000 0.424 1138 I N 1.658 122.206 120.570 -0.037 0.000 2.584 1138 I HA 0.094 4.264 4.170 -0.000 0.000 0.255 1138 I C 2.181 178.278 176.117 -0.033 0.000 1.145 1138 I CA 0.731 62.017 61.300 -0.022 0.000 1.462 1138 I CB -0.694 37.298 38.000 -0.013 0.000 1.102 1138 I HN -0.018 nan 8.210 nan 0.000 0.433 1139 V N 0.381 120.267 119.914 -0.046 0.000 2.871 1139 V HA -0.099 4.021 4.120 -0.000 0.000 0.256 1139 V C 2.273 178.337 176.094 -0.051 0.000 1.082 1139 V CA 1.000 63.269 62.300 -0.051 0.000 1.105 1139 V CB -0.535 31.275 31.823 -0.021 0.000 0.713 1139 V HN 0.232 nan 8.190 nan 0.000 0.473 1140 E N 0.537 120.707 120.200 -0.050 0.000 2.216 1140 E HA 0.182 4.532 4.350 -0.000 0.000 0.192 1140 E C 1.264 177.799 176.600 -0.109 0.000 0.988 1140 E CA 0.635 57.000 56.400 -0.058 0.000 0.834 1140 E CB -0.147 29.527 29.700 -0.044 0.000 0.772 1140 E HN 0.662 nan 8.360 nan 0.000 0.479 1144 R N 0.613 120.927 120.500 -0.309 0.000 2.377 1144 R HA 0.005 4.345 4.340 -0.000 0.000 0.207 1144 R C 0.539 176.609 176.300 -0.383 0.000 1.075 1144 R CA 1.224 57.098 56.100 -0.377 0.000 1.035 1144 R CB -0.367 29.645 30.300 -0.479 0.000 0.857 1144 R HN 0.033 nan 8.270 nan 0.000 0.475 1145 F N 0.162 120.124 119.950 0.020 0.000 2.706 1145 F HA 0.405 4.932 4.527 0.000 0.000 0.308 1145 F C 1.567 177.387 175.800 0.035 0.000 1.095 1145 F CA -0.434 57.581 58.000 0.024 0.000 1.244 1145 F CB 0.124 39.136 39.000 0.020 0.000 1.063 1145 F HN 0.087 nan 8.300 nan 0.000 0.582 1146 G N -0.429 108.476 108.800 0.174 0.000 2.535 1146 G HA2 0.425 4.385 3.960 -0.000 0.000 0.282 1146 G HA3 0.425 4.385 3.960 -0.000 0.000 0.282 1146 G C -0.370 174.594 174.900 0.107 0.000 1.350 1146 G CA -0.051 45.130 45.100 0.136 0.000 1.039 1146 G HN 0.160 nan 8.290 nan 0.000 0.509 1147 S N -2.321 113.437 115.700 0.097 0.000 2.811 1147 S HA 0.433 4.903 4.470 -0.000 0.000 0.311 1147 S C 1.319 175.965 174.600 0.078 0.000 1.152 1147 S CA -0.531 57.717 58.200 0.079 0.000 0.864 1147 S CB 1.808 65.052 63.200 0.073 0.000 1.226 1147 S HN 0.492 nan 8.310 nan 0.000 0.541 1148 R N 1.497 122.034 120.500 0.062 0.000 2.092 1148 R HA 0.057 4.397 4.340 -0.000 0.000 0.231 1148 R C 1.461 177.798 176.300 0.061 0.000 1.119 1148 R CA 2.298 58.430 56.100 0.054 0.000 0.970 1148 R CB -0.423 29.897 30.300 0.034 0.000 0.864 1148 R HN 0.730 nan 8.270 nan 0.000 0.440 1149 N N -1.009 117.728 118.700 0.061 0.000 2.276 1149 N HA 0.118 4.858 4.740 -0.000 0.000 0.212 1149 N C 0.687 176.246 175.510 0.082 0.000 1.127 1149 N CA 0.730 53.819 53.050 0.064 0.000 0.834 1149 N CB 0.766 39.283 38.487 0.050 0.000 1.014 1149 N HN 0.342 nan 8.380 nan 0.000 0.491 1150 G N 0.737 109.594 108.800 0.095 0.000 2.268 1150 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.240 1150 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.240 1150 G C 0.068 175.026 174.900 0.097 0.000 1.010 1150 G CA 0.404 45.563 45.100 0.099 0.000 0.618 1150 G HN 0.742 nan 8.290 nan 0.000 0.516 1151 K N 1.816 122.270 120.400 0.090 0.000 2.518 1151 K HA 0.402 4.722 4.320 -0.000 0.000 0.276 1151 K C 0.619 177.277 176.600 0.098 0.000 0.974 1151 K CA 0.974 57.314 56.287 0.089 0.000 0.986 1151 K CB 0.224 32.767 32.500 0.072 0.000 0.901 1151 K HN 0.538 nan 8.250 nan 0.000 0.497 1152 T N 0.092 114.706 114.554 0.100 0.000 2.829 1152 T HA 0.261 4.611 4.350 -0.000 0.000 0.280 1152 T C 0.168 174.920 174.700 0.088 0.000 0.999 1152 T CA -0.630 61.537 62.100 0.112 0.000 0.983 1152 T CB 1.515 70.457 68.868 0.123 0.000 0.968 1152 T HN 0.523 nan 8.240 nan 0.000 0.446 1153 S N 1.950 117.713 115.700 0.105 0.000 2.596 1153 S HA 0.458 4.928 4.470 -0.000 0.000 0.248 1153 S C -0.063 174.550 174.600 0.021 0.000 1.162 1153 S CA -0.667 57.579 58.200 0.077 0.000 1.185 1153 S CB -0.873 62.393 63.200 0.111 0.000 0.833 1153 S HN 0.854 nan 8.310 nan 0.000 0.472 1154 K N 0.048 120.432 120.400 -0.027 0.000 3.189 1154 K HA 0.070 4.390 4.320 -0.000 0.000 0.368 1154 K C -1.816 174.725 176.600 -0.097 0.000 1.185 1154 K CA -0.480 55.720 56.287 -0.146 0.000 0.941 1154 K CB 0.744 32.980 32.500 -0.440 0.000 1.325 1154 K HN 0.248 nan 8.250 nan 0.000 0.411 1155 K N 2.655 122.997 120.400 -0.096 0.000 2.248 1155 K HA 0.397 4.717 4.320 -0.000 0.000 0.281 1155 K C -0.334 176.256 176.600 -0.017 0.000 1.054 1155 K CA -0.640 55.633 56.287 -0.024 0.000 0.903 1155 K CB 0.580 33.072 32.500 -0.013 0.000 1.077 1155 K HN 0.216 nan 8.250 nan 0.000 0.474 1156 I N 3.280 123.896 120.570 0.078 0.000 2.328 1156 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 1156 I C 0.064 176.329 176.117 0.246 0.000 1.012 1156 I CA -0.304 61.077 61.300 0.134 0.000 1.195 1156 I CB 0.890 38.983 38.000 0.154 0.000 1.350 1156 I HN 0.536 nan 8.210 nan 0.000 0.464 1157 T N 6.652 121.318 114.554 0.188 0.000 2.907 1157 T HA 0.588 4.938 4.350 -0.000 0.000 0.292 1157 T C 0.346 175.158 174.700 0.187 0.000 1.043 1157 T CA -0.428 61.784 62.100 0.186 0.000 1.003 1157 T CB 2.173 71.099 68.868 0.096 0.000 1.084 1157 T HN 0.258 nan 8.240 nan 0.000 0.483 1158 I N 2.948 123.597 120.570 0.132 0.000 2.243 1158 I HA 0.210 4.380 4.170 -0.000 0.000 0.297 1158 I C 1.616 177.762 176.117 0.049 0.000 1.161 1158 I CA -0.383 60.947 61.300 0.052 0.000 1.298 1158 I CB 0.484 38.351 38.000 -0.222 0.000 1.475 1158 I HN 0.841 nan 8.210 nan 0.000 0.561 1159 A N 4.307 127.182 122.820 0.092 0.000 1.892 1159 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 1159 A C 0.829 178.457 177.584 0.074 0.000 1.188 1159 A CA 1.726 53.810 52.037 0.079 0.000 0.631 1159 A CB -0.159 18.896 19.000 0.092 0.000 0.822 1159 A HN 0.674 nan 8.150 nan 0.000 0.447 1160 D N -4.299 116.165 120.400 0.107 0.000 2.615 1160 D HA 0.532 5.172 4.640 -0.000 0.000 0.267 1160 D C -1.234 175.099 176.300 0.055 0.000 1.236 1160 D CA 0.286 54.339 54.000 0.089 0.000 0.839 1160 D CB 1.834 42.718 40.800 0.139 0.000 1.380 1160 D HN 0.697 nan 8.370 nan 0.000 0.433 1161 C N 0.055 119.294 119.300 -0.101 0.000 3.303 1161 C HA 1.087 5.547 4.460 -0.000 0.000 0.340 1161 C C -0.018 174.652 174.990 -0.532 0.000 1.274 1161 C CA -0.043 58.725 59.018 -0.415 0.000 1.234 1161 C CB 1.001 28.679 27.740 -0.104 0.000 1.532 1161 C HN 0.888 nan 8.230 nan 0.000 0.483 1162 G N 0.469 108.716 108.800 -0.923 0.000 2.340 1162 G HA2 0.546 4.506 3.960 -0.000 0.000 0.299 1162 G HA3 0.546 4.506 3.960 -0.000 0.000 0.299 1162 G C -2.359 172.369 174.900 -0.285 0.000 1.291 1162 G CA -0.304 44.531 45.100 -0.442 0.000 0.841 1162 G HN 1.159 nan 8.290 nan 0.000 0.500 1163 Q N -0.663 119.128 119.800 -0.016 0.000 2.312 1163 Q HA 0.692 5.032 4.340 -0.000 0.000 0.263 1163 Q C -0.222 175.882 176.000 0.175 0.000 0.995 1163 Q CA -0.724 55.131 55.803 0.088 0.000 0.853 1163 Q CB 1.671 30.428 28.738 0.033 0.000 1.300 1163 Q HN 0.418 nan 8.270 nan 0.000 0.448 1164 L N 1.780 123.117 121.223 0.190 0.000 2.672 1164 L HA 0.464 4.804 4.340 -0.000 0.000 0.236 1164 L C 0.514 177.424 176.870 0.066 0.000 1.092 1164 L CA 0.184 55.103 54.840 0.132 0.000 0.887 1164 L CB 0.658 42.785 42.059 0.113 0.000 1.168 1164 L HN 0.726 nan 8.230 nan 0.000 0.502 1165 E N 0.000 120.235 120.200 0.058 0.000 2.725 1165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1165 E CA 0.000 56.421 56.400 0.034 0.000 0.976 1165 E CB 0.000 29.714 29.700 0.023 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440