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_F 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 0.000 176.111 176.094 0.028 0.000 1.182 1002 V CA 0.000 62.312 62.300 0.019 0.000 1.235 1002 V CB 0.000 31.834 31.823 0.018 0.000 1.184 1003 N N 1.743 120.466 118.700 0.037 0.000 2.405 1003 N HA 0.605 5.345 4.740 -0.000 0.000 0.299 1003 N C -2.844 172.678 175.510 0.021 0.000 1.075 1003 N CA -1.513 51.563 53.050 0.043 0.000 0.884 1003 N CB 1.340 39.882 38.487 0.090 0.000 1.194 1003 N HN 0.234 nan 8.380 nan 0.000 0.491 1004 P HA 0.149 nan 4.420 nan 0.000 0.268 1004 P C -0.717 176.574 177.300 -0.015 0.000 1.205 1004 P CA 0.187 63.287 63.100 -0.000 0.000 0.771 1004 P CB 0.523 32.222 31.700 -0.001 0.000 0.858 1005 T N 2.092 116.654 114.554 0.013 0.000 2.809 1005 T HA 0.495 4.845 4.350 -0.000 0.000 0.284 1005 T C -0.077 174.673 174.700 0.082 0.000 0.992 1005 T CA -0.488 61.629 62.100 0.028 0.000 0.957 1005 T CB 0.708 69.595 68.868 0.032 0.000 0.942 1005 T HN 0.247 nan 8.240 nan 0.000 0.439 1006 V N 1.122 121.100 119.914 0.107 0.000 3.158 1006 V HA 1.038 5.158 4.120 -0.000 0.000 0.315 1006 V C -1.019 175.223 176.094 0.246 0.000 1.148 1006 V CA -1.358 61.028 62.300 0.145 0.000 1.042 1006 V CB 1.745 33.630 31.823 0.104 0.000 1.101 1006 V HN 0.830 nan 8.190 nan 0.000 0.448 1007 F N -1.396 118.623 119.950 0.115 0.000 2.711 1007 F HA 0.910 5.437 4.527 -0.000 0.000 0.313 1007 F C -2.111 173.885 175.800 0.327 0.000 1.141 1007 F CA -1.406 56.628 58.000 0.056 0.000 0.941 1007 F CB 1.707 40.708 39.000 0.002 0.000 1.349 1007 F HN 0.449 nan 8.300 nan 0.000 0.464 1008 F N 1.332 121.505 119.950 0.373 0.000 2.539 1008 F HA 0.359 4.886 4.527 -0.000 0.000 0.318 1008 F C -0.708 175.285 175.800 0.321 0.000 1.135 1008 F CA -1.497 56.683 58.000 0.301 0.000 0.915 1008 F CB 1.764 40.998 39.000 0.390 0.000 1.176 1008 F HN 0.479 nan 8.300 nan 0.000 0.440 1009 D N 4.635 125.316 120.400 0.469 0.000 2.396 1009 D HA 0.255 4.894 4.640 -0.000 0.000 0.225 1009 D C 0.061 176.486 176.300 0.209 0.000 1.121 1009 D CA -0.074 54.111 54.000 0.308 0.000 0.853 1009 D CB 1.323 42.291 40.800 0.281 0.000 1.043 1009 D HN 0.104 nan 8.370 nan 0.000 0.500 1010 I N 1.840 122.512 120.570 0.169 0.000 2.474 1010 I HA 0.343 4.513 4.170 -0.000 0.000 0.287 1010 I C 0.634 176.784 176.117 0.054 0.000 1.048 1010 I CA -0.817 60.551 61.300 0.114 0.000 1.383 1010 I CB 0.693 38.736 38.000 0.071 0.000 1.412 1010 I HN 0.221 nan 8.210 nan 0.000 0.531 1011 A N 6.600 129.444 122.820 0.040 0.000 2.359 1011 A HA 0.663 4.983 4.320 -0.000 0.000 0.303 1011 A C -0.815 176.748 177.584 -0.035 0.000 1.066 1011 A CA -0.515 51.526 52.037 0.006 0.000 0.730 1011 A CB 1.406 20.421 19.000 0.026 0.000 1.211 1011 A HN 0.384 nan 8.150 nan 0.000 0.439 1012 V N 3.356 123.215 119.914 -0.090 0.000 2.304 1012 V HA 0.317 4.437 4.120 -0.000 0.000 0.269 1012 V C -0.476 175.561 176.094 -0.095 0.000 1.036 1012 V CA -0.211 61.988 62.300 -0.169 0.000 0.840 1012 V CB 0.190 31.801 31.823 -0.354 0.000 1.036 1012 V HN 0.982 nan 8.190 nan 0.000 0.466 1013 D N 4.537 124.907 120.400 -0.049 0.000 2.716 1013 D HA -0.179 4.461 4.640 -0.000 0.000 0.239 1013 D C 1.275 177.574 176.300 -0.002 0.000 1.125 1013 D CA 1.596 55.589 54.000 -0.010 0.000 0.681 1013 D CB -1.295 39.504 40.800 -0.002 0.000 1.070 1013 D HN 1.174 nan 8.370 nan 0.000 0.432 1014 G N 0.083 108.884 108.800 0.002 0.000 2.640 1014 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.226 1014 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.226 1014 G C 0.200 175.103 174.900 0.006 0.000 1.222 1014 G CA 0.398 45.503 45.100 0.009 0.000 0.729 1014 G HN 0.617 nan 8.290 nan 0.000 0.516 1015 E N 3.690 123.888 120.200 -0.003 0.000 2.328 1015 E HA 0.351 4.701 4.350 -0.000 0.000 0.265 1015 E C -1.724 174.871 176.600 -0.008 0.000 1.057 1015 E CA -1.424 54.974 56.400 -0.003 0.000 0.916 1015 E CB 0.670 30.366 29.700 -0.006 0.000 0.993 1015 E HN 0.341 nan 8.360 nan 0.000 0.446 1016 P HA -0.100 nan 4.420 nan 0.000 0.267 1016 P C -0.190 177.108 177.300 -0.003 0.000 1.200 1016 P CA 0.105 63.210 63.100 0.009 0.000 0.772 1016 P CB 1.174 32.885 31.700 0.019 0.000 0.855 1017 L N 1.834 123.055 121.223 -0.003 0.000 2.586 1017 L HA 0.557 4.897 4.340 -0.000 0.000 0.204 1017 L C 0.743 177.610 176.870 -0.005 0.000 1.053 1017 L CA 1.538 56.369 54.840 -0.015 0.000 0.856 1017 L CB -0.042 41.992 42.059 -0.041 0.000 1.192 1017 L HN 0.721 nan 8.230 nan 0.000 0.484 1018 G N -0.547 108.258 108.800 0.009 0.000 2.316 1018 G HA2 0.273 4.233 3.960 -0.000 0.000 0.296 1018 G HA3 0.273 4.233 3.960 -0.000 0.000 0.296 1018 G C -1.758 173.159 174.900 0.029 0.000 1.399 1018 G CA -0.748 44.355 45.100 0.005 0.000 0.833 1018 G HN 0.184 nan 8.290 nan 0.000 0.565 1019 R N -1.035 119.466 120.500 0.002 0.000 2.598 1019 R HA 0.757 5.097 4.340 -0.000 0.000 0.279 1019 R C -1.351 174.932 176.300 -0.029 0.000 0.984 1019 R CA -0.724 55.389 56.100 0.022 0.000 0.999 1019 R CB 1.928 32.183 30.300 -0.075 0.000 1.114 1019 R HN 0.879 nan 8.270 nan 0.000 0.493 1020 V N 4.171 124.072 119.914 -0.022 0.000 2.488 1020 V HA 0.374 4.494 4.120 -0.000 0.000 0.293 1020 V C -0.932 174.869 176.094 -0.489 0.000 1.027 1020 V CA -0.302 61.850 62.300 -0.247 0.000 0.862 1020 V CB 1.724 33.404 31.823 -0.239 0.000 1.008 1020 V HN 0.986 nan 8.190 nan 0.000 0.428 1021 S N 6.462 121.875 115.700 -0.479 0.000 2.654 1021 S HA 0.882 5.352 4.470 -0.000 0.000 0.283 1021 S C -0.824 173.321 174.600 -0.759 0.000 1.180 1021 S CA -0.485 57.452 58.200 -0.439 0.000 1.021 1021 S CB 1.599 64.702 63.200 -0.163 0.000 1.018 1021 S HN 0.584 nan 8.310 nan 0.000 0.532 1022 F N -0.363 119.460 119.950 -0.212 0.000 2.613 1022 F HA 0.576 5.103 4.527 -0.000 0.000 0.314 1022 F C 0.145 175.754 175.800 -0.318 0.000 1.075 1022 F CA -0.903 56.888 58.000 -0.348 0.000 0.945 1022 F CB 1.820 40.464 39.000 -0.594 0.000 1.310 1022 F HN 0.707 nan 8.300 nan 0.000 0.467 1023 E N 2.136 122.229 120.200 -0.179 0.000 2.171 1023 E HA 0.543 4.893 4.350 -0.000 0.000 0.271 1023 E C -1.716 174.536 176.600 -0.580 0.000 0.916 1023 E CA -0.557 55.714 56.400 -0.214 0.000 0.774 1023 E CB 1.251 30.947 29.700 -0.006 0.000 1.128 1023 E HN 0.600 nan 8.360 nan 0.000 0.403 1024 L N 5.131 126.093 121.223 -0.436 0.000 2.276 1024 L HA 0.349 4.689 4.340 -0.000 0.000 0.286 1024 L C -0.591 176.115 176.870 -0.274 0.000 1.024 1024 L CA -0.925 53.573 54.840 -0.570 0.000 0.826 1024 L CB 0.448 42.309 42.059 -0.330 0.000 1.211 1024 L HN 0.591 nan 8.230 nan 0.000 0.422 1025 F N 2.205 122.076 119.950 -0.133 0.000 2.662 1025 F HA 0.178 4.705 4.527 -0.000 0.000 0.365 1025 F C 1.597 177.386 175.800 -0.018 0.000 1.222 1025 F CA -0.639 57.323 58.000 -0.063 0.000 1.315 1025 F CB -0.860 38.106 39.000 -0.057 0.000 1.711 1025 F HN 0.594 nan 8.300 nan 0.000 0.651 1026 A N 0.852 123.738 122.820 0.109 0.000 1.986 1026 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 1026 A C 2.013 179.646 177.584 0.082 0.000 1.171 1026 A CA 2.059 54.144 52.037 0.079 0.000 0.640 1026 A CB -0.674 18.356 19.000 0.050 0.000 0.811 1026 A HN 0.570 nan 8.150 nan 0.000 0.451 1027 D N 0.288 120.740 120.400 0.086 0.000 2.092 1027 D HA -0.202 4.438 4.640 -0.000 0.000 0.193 1027 D C 1.589 177.924 176.300 0.058 0.000 0.994 1027 D CA 1.565 55.600 54.000 0.058 0.000 0.828 1027 D CB -0.351 40.474 40.800 0.043 0.000 0.963 1027 D HN 0.288 nan 8.370 nan 0.000 0.450 1028 K N 0.079 120.531 120.400 0.086 0.000 2.155 1028 K HA 0.059 4.379 4.320 -0.000 0.000 0.203 1028 K C 0.855 177.496 176.600 0.069 0.000 1.052 1028 K CA 0.800 57.131 56.287 0.073 0.000 0.948 1028 K CB 0.239 32.797 32.500 0.095 0.000 0.728 1028 K HN 0.432 nan 8.250 nan 0.000 0.448 1029 V N -1.686 118.285 119.914 0.094 0.000 2.850 1029 V HA 0.192 4.312 4.120 -0.000 0.000 0.284 1029 V C -2.302 173.844 176.094 0.086 0.000 0.940 1029 V CA -1.302 61.045 62.300 0.079 0.000 1.131 1029 V CB 1.510 33.392 31.823 0.099 0.000 1.024 1029 V HN -0.164 nan 8.190 nan 0.000 0.513 1030 P HA -0.213 nan 4.420 nan 0.000 0.217 1030 P C 1.392 178.712 177.300 0.034 0.000 1.148 1030 P CA 1.767 64.894 63.100 0.045 0.000 0.828 1030 P CB 0.578 32.292 31.700 0.024 0.000 0.783 1031 K N -0.525 119.860 120.400 -0.024 0.000 2.167 1031 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 1031 K C 1.889 178.417 176.600 -0.120 0.000 1.052 1031 K CA 1.411 57.618 56.287 -0.133 0.000 0.956 1031 K CB -0.388 31.916 32.500 -0.327 0.000 0.735 1031 K HN -0.022 nan 8.250 nan 0.000 0.451 1032 T N 0.314 114.892 114.554 0.041 0.000 2.894 1032 T HA 0.087 4.437 4.350 -0.000 0.000 0.258 1032 T C 1.804 176.718 174.700 0.357 0.000 1.043 1032 T CA 0.782 63.017 62.100 0.225 0.000 1.141 1032 T CB -0.165 68.799 68.868 0.160 0.000 0.873 1032 T HN 0.348 nan 8.240 nan 0.000 0.449 1033 A N 2.082 125.085 122.820 0.304 0.000 1.841 1033 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 1033 A C 2.193 179.912 177.584 0.225 0.000 1.199 1033 A CA 1.795 53.989 52.037 0.263 0.000 0.621 1033 A CB -0.807 18.264 19.000 0.119 0.000 0.835 1033 A HN 0.363 nan 8.150 nan 0.000 0.445 1034 E N -0.199 120.092 120.200 0.151 0.000 2.219 1034 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 1034 E C 1.797 178.481 176.600 0.140 0.000 0.998 1034 E CA 1.305 57.777 56.400 0.119 0.000 0.818 1034 E CB -0.456 29.294 29.700 0.084 0.000 0.741 1034 E HN 0.750 nan 8.360 nan 0.000 0.477 1035 N N -0.573 118.252 118.700 0.207 0.000 2.058 1035 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 1035 N C 1.530 177.214 175.510 0.291 0.000 1.037 1035 N CA 1.296 54.474 53.050 0.214 0.000 0.848 1035 N CB -0.351 38.328 38.487 0.320 0.000 1.021 1035 N HN 0.187 nan 8.380 nan 0.000 0.422 1036 F N 1.112 121.243 119.950 0.301 0.000 2.186 1036 F HA 0.076 4.603 4.527 -0.000 0.000 0.299 1036 F C 2.577 178.487 175.800 0.185 0.000 1.090 1036 F CA 1.068 59.275 58.000 0.345 0.000 1.307 1036 F CB -0.249 38.925 39.000 0.289 0.000 1.019 1036 F HN 0.010 nan 8.300 nan 0.000 0.489 1037 R N 0.163 120.834 120.500 0.285 0.000 2.075 1037 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 1037 R C 2.278 178.591 176.300 0.021 0.000 1.126 1037 R CA 1.290 57.469 56.100 0.132 0.000 0.963 1037 R CB -0.597 29.758 30.300 0.092 0.000 0.858 1037 R HN 0.348 nan 8.270 nan 0.000 0.435 1038 A N 0.493 123.310 122.820 -0.004 0.000 2.014 1038 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 1038 A C 1.921 179.398 177.584 -0.178 0.000 1.163 1038 A CA 0.803 52.779 52.037 -0.101 0.000 0.652 1038 A CB -0.118 18.806 19.000 -0.127 0.000 0.808 1038 A HN 0.325 nan 8.150 nan 0.000 0.449 1039 L N -0.869 120.260 121.223 -0.155 0.000 2.607 1039 L HA 0.118 4.458 4.340 -0.000 0.000 0.228 1039 L C 1.890 178.564 176.870 -0.327 0.000 1.123 1039 L CA 0.225 54.863 54.840 -0.337 0.000 0.890 1039 L CB 0.271 42.093 42.059 -0.395 0.000 1.103 1039 L HN 0.269 nan 8.230 nan 0.000 0.468 1040 S N -1.244 114.424 115.700 -0.054 0.000 2.499 1040 S HA -0.057 4.413 4.470 -0.000 0.000 0.225 1040 S C 1.972 176.565 174.600 -0.012 0.000 1.050 1040 S CA 1.095 59.381 58.200 0.144 0.000 0.928 1040 S CB 0.318 63.543 63.200 0.041 0.000 0.803 1040 S HN 0.547 nan 8.310 nan 0.000 0.506 1041 T N -1.203 113.296 114.554 -0.092 0.000 3.051 1041 T HA 0.349 4.699 4.350 -0.000 0.000 0.255 1041 T C 1.305 175.912 174.700 -0.156 0.000 1.085 1041 T CA 0.847 62.874 62.100 -0.121 0.000 1.109 1041 T CB -0.016 68.793 68.868 -0.098 0.000 0.921 1041 T HN 0.550 nan 8.240 nan 0.000 0.488 1042 G N 1.900 110.569 108.800 -0.218 0.000 2.370 1042 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.268 1042 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.268 1042 G C 0.328 175.045 174.900 -0.305 0.000 1.122 1042 G CA 0.243 45.167 45.100 -0.293 0.000 0.963 1042 G HN 0.552 nan 8.290 nan 0.000 0.500 1043 E N -0.094 119.913 120.200 -0.322 0.000 2.006 1043 E HA -0.081 4.269 4.350 -0.000 0.000 0.192 1043 E C 1.866 178.241 176.600 -0.375 0.000 0.993 1043 E CA 1.027 57.252 56.400 -0.292 0.000 0.808 1043 E CB -0.148 29.411 29.700 -0.235 0.000 0.764 1043 E HN 0.311 nan 8.360 nan 0.000 0.449 1044 K N -0.263 119.785 120.400 -0.586 0.000 2.504 1044 K HA 0.022 4.341 4.320 -0.000 0.000 0.195 1044 K C 1.071 177.189 176.600 -0.805 0.000 1.036 1044 K CA 0.778 56.646 56.287 -0.698 0.000 0.984 1044 K CB 0.305 32.297 32.500 -0.845 0.000 0.788 1044 K HN 0.405 nan 8.250 nan 0.000 0.488 1045 G N 1.082 109.425 108.800 -0.761 0.000 2.151 1045 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.156 1045 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.156 1045 G C -0.254 174.469 174.900 -0.295 0.000 1.017 1045 G CA -0.175 44.674 45.100 -0.420 0.000 0.686 1045 G HN 0.244 nan 8.290 nan 0.000 0.503 1046 F N -2.579 117.180 119.950 -0.319 0.000 2.725 1046 F HA 0.805 5.332 4.527 -0.000 0.000 0.309 1046 F C 0.330 175.641 175.800 -0.816 0.000 1.132 1046 F CA -0.691 56.956 58.000 -0.588 0.000 0.957 1046 F CB 0.831 39.508 39.000 -0.540 0.000 1.286 1046 F HN 1.218 nan 8.300 nan 0.000 0.440 1047 G N 0.201 108.358 108.800 -1.070 0.000 2.327 1047 G HA2 0.218 4.178 3.960 -0.000 0.000 0.291 1047 G HA3 0.218 4.178 3.960 -0.000 0.000 0.291 1047 G C -1.278 173.197 174.900 -0.708 0.000 1.290 1047 G CA -0.604 43.937 45.100 -0.931 0.000 0.857 1047 G HN 0.706 nan 8.290 nan 0.000 0.520 1048 Y N 0.385 120.551 120.300 -0.223 0.000 2.571 1048 Y HA 0.185 4.735 4.550 -0.000 0.000 0.294 1048 Y C 1.884 177.659 175.900 -0.208 0.000 1.141 1048 Y CA 0.882 58.869 58.100 -0.188 0.000 1.308 1048 Y CB 0.069 38.356 38.460 -0.287 0.000 1.002 1048 Y HN 0.347 nan 8.280 nan 0.000 0.551 1049 K N 0.873 121.232 120.400 -0.068 0.000 2.419 1049 K HA 0.215 4.535 4.320 -0.000 0.000 0.282 1049 K C 1.101 177.697 176.600 -0.006 0.000 1.056 1049 K CA 1.039 57.297 56.287 -0.048 0.000 1.035 1049 K CB -0.294 32.172 32.500 -0.056 0.000 0.921 1049 K HN 0.504 nan 8.250 nan 0.000 0.472 1050 G N 2.275 111.090 108.800 0.025 0.000 2.279 1050 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.223 1050 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.223 1050 G C 0.095 175.088 174.900 0.155 0.000 1.015 1050 G CA 0.176 45.321 45.100 0.074 0.000 0.621 1050 G HN 0.854 nan 8.290 nan 0.000 0.506 1051 S N 0.340 116.134 115.700 0.157 0.000 2.600 1051 S HA 0.596 5.066 4.470 -0.000 0.000 0.265 1051 S C 0.914 175.584 174.600 0.116 0.000 1.325 1051 S CA 0.404 58.722 58.200 0.197 0.000 1.002 1051 S CB 1.334 64.554 63.200 0.033 0.000 0.921 1051 S HN 1.899 nan 8.310 nan 0.000 0.554 1052 C N -0.014 119.373 119.300 0.145 0.000 2.710 1052 C HA 0.839 5.299 4.460 -0.000 0.000 0.367 1052 C C -0.609 174.381 174.990 -0.000 0.000 1.315 1052 C CA -1.265 57.845 59.018 0.153 0.000 1.764 1052 C CB -0.289 27.588 27.740 0.227 0.000 2.182 1052 C HN 0.741 nan 8.230 nan 0.000 0.491 1053 F N 1.894 121.886 119.950 0.070 0.000 2.309 1053 F HA 0.339 4.866 4.527 -0.000 0.000 0.366 1053 F C 2.049 177.850 175.800 0.002 0.000 1.104 1053 F CA -0.344 57.649 58.000 -0.010 0.000 1.179 1053 F CB -0.049 38.959 39.000 0.014 0.000 1.437 1053 F HN 0.774 nan 8.300 nan 0.000 0.528 1054 H N 1.351 120.474 119.070 0.088 0.000 2.489 1054 H HA 0.010 4.566 4.556 -0.000 0.000 0.293 1054 H C 0.448 175.833 175.328 0.095 0.000 1.066 1054 H CA 0.540 56.638 56.048 0.083 0.000 1.305 1054 H CB 0.344 30.125 29.762 0.031 0.000 1.386 1054 H HN 0.431 nan 8.280 nan 0.000 0.551 1055 R N 0.780 121.140 120.500 -0.234 0.000 2.500 1055 R HA 0.494 4.834 4.340 -0.000 0.000 0.299 1055 R C -1.683 174.615 176.300 -0.004 0.000 1.038 1055 R CA -0.414 55.635 56.100 -0.085 0.000 0.903 1055 R CB 1.011 31.218 30.300 -0.156 0.000 1.177 1055 R HN 0.127 nan 8.270 nan 0.000 0.455 1056 I N 6.592 127.208 120.570 0.077 0.000 2.468 1056 I HA 0.366 4.536 4.170 -0.000 0.000 0.284 1056 I C -0.465 175.719 176.117 0.112 0.000 1.038 1056 I CA -0.663 60.696 61.300 0.098 0.000 1.083 1056 I CB 2.035 40.106 38.000 0.118 0.000 1.223 1056 I HN 0.496 nan 8.210 nan 0.000 0.443 1057 I N 7.695 128.345 120.570 0.132 0.000 2.359 1057 I HA 0.331 4.501 4.170 -0.000 0.000 0.284 1057 I C -2.323 173.915 176.117 0.202 0.000 1.018 1057 I CA -2.003 59.410 61.300 0.187 0.000 1.173 1057 I CB 1.393 39.575 38.000 0.303 0.000 1.326 1057 I HN 0.165 nan 8.210 nan 0.000 0.462 1058 P HA -0.047 nan 4.420 nan 0.000 0.261 1058 P C 0.993 178.396 177.300 0.170 0.000 1.165 1058 P CA 1.013 64.192 63.100 0.132 0.000 0.759 1058 P CB 0.496 32.248 31.700 0.087 0.000 0.772 1059 G N 1.264 110.166 108.800 0.169 0.000 2.184 1059 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 1059 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 1059 G C -0.010 175.083 174.900 0.322 0.000 0.975 1059 G CA -0.068 45.151 45.100 0.198 0.000 0.642 1059 G HN 0.526 nan 8.290 nan 0.000 0.536 1063 Q N 1.667 121.545 119.800 0.131 0.000 2.282 1063 Q HA 0.738 5.078 4.340 -0.000 0.000 0.260 1063 Q C 0.096 175.791 176.000 -0.507 0.000 0.964 1063 Q CA 0.043 55.752 55.803 -0.156 0.000 0.880 1063 Q CB 1.898 30.476 28.738 -0.268 0.000 1.286 1063 Q HN 1.032 nan 8.270 nan 0.000 0.445 1064 G N 0.147 108.384 108.800 -0.938 0.000 2.815 1064 G HA2 0.572 4.532 3.960 -0.000 0.000 0.305 1064 G HA3 0.572 4.532 3.960 -0.000 0.000 0.305 1064 G C 0.109 174.479 174.900 -0.883 0.000 1.277 1064 G CA -0.124 44.331 45.100 -1.074 0.000 0.795 1064 G HN 1.077 nan 8.290 nan 0.000 0.528 1065 G N -0.755 107.813 108.800 -0.387 0.000 2.176 1065 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.232 1065 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.232 1065 G C 0.159 175.102 174.900 0.071 0.000 0.986 1065 G CA 0.719 45.998 45.100 0.299 0.000 0.643 1065 G HN 0.932 nan 8.290 nan 0.000 0.522 1066 D N 1.019 121.345 120.400 -0.124 0.000 2.517 1066 D HA 0.441 5.081 4.640 -0.000 0.000 0.220 1066 D C 1.557 177.522 176.300 -0.558 0.000 1.158 1066 D CA -0.870 52.925 54.000 -0.341 0.000 0.992 1066 D CB -0.768 39.836 40.800 -0.327 0.000 1.058 1066 D HN 0.348 nan 8.370 nan 0.000 0.516 1067 F N 0.655 120.363 119.950 -0.403 0.000 2.780 1067 F HA 0.086 4.613 4.527 -0.000 0.000 0.299 1067 F C 1.827 177.514 175.800 -0.189 0.000 1.146 1067 F CA 0.540 58.268 58.000 -0.453 0.000 1.428 1067 F CB -0.694 38.190 39.000 -0.194 0.000 1.115 1067 F HN 0.146 nan 8.300 nan 0.000 0.583 1068 T N -1.580 112.817 114.554 -0.263 0.000 2.980 1068 T HA 0.136 4.486 4.350 -0.000 0.000 0.239 1068 T C 1.894 176.621 174.700 0.045 0.000 1.011 1068 T CA 0.156 62.223 62.100 -0.055 0.000 1.171 1068 T CB -0.180 68.569 68.868 -0.200 0.000 0.873 1068 T HN 0.163 nan 8.240 nan 0.000 0.431 1069 R N 0.261 120.722 120.500 -0.064 0.000 2.189 1069 R HA 0.223 4.562 4.340 -0.000 0.000 0.203 1069 R C 0.717 177.057 176.300 0.067 0.000 1.012 1069 R CA 0.852 56.942 56.100 -0.016 0.000 1.015 1069 R CB -0.863 29.381 30.300 -0.095 0.000 0.938 1069 R HN 0.640 nan 8.270 nan 0.000 0.472 1070 H N 0.348 119.327 119.070 -0.153 0.000 3.631 1070 H HA -0.121 4.435 4.556 -0.000 0.000 0.202 1070 H C 0.676 175.873 175.328 -0.218 0.000 1.029 1070 H CA 1.368 57.339 56.048 -0.128 0.000 1.208 1070 H CB -1.391 28.350 29.762 -0.035 0.000 1.124 1070 H HN 0.491 nan 8.280 nan 0.000 0.329 1071 N N -0.532 118.027 118.700 -0.234 0.000 2.184 1071 N HA 0.236 4.976 4.740 -0.000 0.000 0.206 1071 N C 1.477 176.628 175.510 -0.598 0.000 1.151 1071 N CA 0.828 53.709 53.050 -0.281 0.000 0.878 1071 N CB 1.362 39.786 38.487 -0.106 0.000 1.014 1071 N HN 0.520 nan 8.380 nan 0.000 0.512 1072 G N 0.576 108.821 108.800 -0.926 0.000 2.201 1072 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.212 1072 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.212 1072 G C 0.884 175.631 174.900 -0.255 0.000 0.994 1072 G CA 0.522 45.194 45.100 -0.714 0.000 0.644 1072 G HN 0.451 nan 8.290 nan 0.000 0.508 1073 T N -1.117 113.300 114.554 -0.229 0.000 3.043 1073 T HA 0.496 4.846 4.350 -0.000 0.000 0.263 1073 T C 1.454 176.067 174.700 -0.145 0.000 1.094 1073 T CA 1.611 63.627 62.100 -0.141 0.000 1.127 1073 T CB 0.734 69.537 68.868 -0.108 0.000 0.905 1073 T HN 1.388 nan 8.240 nan 0.000 0.490 1074 G N -0.545 108.135 108.800 -0.200 0.000 3.251 1074 G HA2 0.613 4.573 3.960 -0.000 0.000 0.248 1074 G HA3 0.613 4.573 3.960 -0.000 0.000 0.248 1074 G C -0.334 174.367 174.900 -0.331 0.000 1.320 1074 G CA -0.670 44.291 45.100 -0.232 0.000 0.982 1074 G HN 0.964 nan 8.290 nan 0.000 0.575 1075 G N -0.490 108.022 108.800 -0.480 0.000 3.400 1075 G HA2 0.402 4.362 3.960 -0.000 0.000 0.679 1075 G HA3 0.402 4.362 3.960 -0.000 0.000 0.679 1075 G C -0.656 173.957 174.900 -0.479 0.000 1.239 1075 G CA -0.153 44.485 45.100 -0.770 0.000 1.049 1075 G HN 0.924 nan 8.290 nan 0.000 0.539 1076 K N 0.638 120.731 120.400 -0.512 0.000 2.203 1076 K HA 0.833 5.153 4.320 -0.000 0.000 0.251 1076 K C 0.684 177.332 176.600 0.080 0.000 0.944 1076 K CA -0.392 55.803 56.287 -0.153 0.000 0.829 1076 K CB 1.979 34.357 32.500 -0.203 0.000 1.125 1076 K HN 0.973 nan 8.250 nan 0.000 0.430 1077 S N 1.433 117.231 115.700 0.162 0.000 2.603 1077 S HA 0.120 4.590 4.470 -0.000 0.000 0.268 1077 S C 1.440 176.102 174.600 0.104 0.000 1.317 1077 S CA -0.882 57.486 58.200 0.280 0.000 1.012 1077 S CB 0.243 63.831 63.200 0.646 0.000 0.926 1077 S HN 0.821 nan 8.310 nan 0.000 0.539 1078 I N -1.830 118.670 120.570 -0.118 0.000 3.010 1078 I HA -0.015 4.155 4.170 -0.000 0.000 0.271 1078 I C -0.122 175.759 176.117 -0.393 0.000 1.293 1078 I CA 0.732 61.918 61.300 -0.191 0.000 1.452 1078 I CB -0.688 37.059 38.000 -0.421 0.000 1.082 1078 I HN 0.596 nan 8.210 nan 0.000 0.484 1079 Y N 2.656 123.020 120.300 0.107 0.000 2.867 1079 Y HA 0.652 5.202 4.550 -0.000 0.000 0.351 1079 Y C 1.367 177.311 175.900 0.075 0.000 1.046 1079 Y CA -0.143 57.995 58.100 0.064 0.000 1.520 1079 Y CB -0.551 37.920 38.460 0.018 0.000 1.337 1079 Y HN 0.362 nan 8.280 nan 0.000 0.525 1080 G N -0.026 108.838 108.800 0.107 0.000 2.498 1080 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.245 1080 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.245 1080 G C 0.735 175.661 174.900 0.044 0.000 1.204 1080 G CA 0.275 45.409 45.100 0.057 0.000 0.933 1080 G HN 0.405 nan 8.290 nan 0.000 0.574 1081 E N 1.114 121.337 120.200 0.039 0.000 3.735 1081 E HA -0.002 4.348 4.350 -0.000 0.000 0.510 1081 E C 1.588 178.239 176.600 0.084 0.000 0.698 1081 E CA 1.393 57.807 56.400 0.023 0.000 3.264 1081 E CB -0.170 29.538 29.700 0.013 0.000 1.354 1081 E HN 0.717 nan 8.360 nan 0.000 0.441 1082 K N -0.757 119.696 120.400 0.088 0.000 2.520 1082 K HA 0.388 4.707 4.320 -0.000 0.000 0.256 1082 K C -0.566 176.184 176.600 0.250 0.000 1.033 1082 K CA -0.634 55.726 56.287 0.121 0.000 1.007 1082 K CB 0.676 33.182 32.500 0.009 0.000 1.330 1082 K HN 0.352 nan 8.250 nan 0.000 0.507 1083 F N -1.221 118.764 119.950 0.059 0.000 2.635 1083 F HA 0.304 4.831 4.527 -0.000 0.000 0.314 1083 F C -1.586 174.202 175.800 -0.019 0.000 1.119 1083 F CA -1.251 56.757 58.000 0.013 0.000 1.000 1083 F CB 0.906 39.912 39.000 0.010 0.000 1.278 1083 F HN 0.661 nan 8.300 nan 0.000 0.446 1084 E N 0.699 120.956 120.200 0.095 0.000 2.467 1084 E HA 0.103 4.453 4.350 -0.000 0.000 0.264 1084 E C -1.147 175.404 176.600 -0.082 0.000 1.020 1084 E CA 0.044 56.434 56.400 -0.015 0.000 0.945 1084 E CB -0.034 29.688 29.700 0.036 0.000 0.942 1084 E HN 0.609 nan 8.360 nan 0.000 0.449 1085 D N 1.745 122.063 120.400 -0.136 0.000 2.389 1085 D HA -0.015 4.625 4.640 -0.000 0.000 0.263 1085 D C 0.692 176.868 176.300 -0.206 0.000 1.255 1085 D CA 0.222 54.088 54.000 -0.225 0.000 0.914 1085 D CB 0.544 41.232 40.800 -0.187 0.000 1.116 1085 D HN 0.625 nan 8.370 nan 0.000 0.502 1086 E N 2.388 122.499 120.200 -0.149 0.000 2.058 1086 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 1086 E C 0.257 176.744 176.600 -0.189 0.000 0.997 1086 E CA 1.199 57.539 56.400 -0.100 0.000 0.801 1086 E CB 0.213 29.897 29.700 -0.027 0.000 0.746 1086 E HN 0.703 nan 8.360 nan 0.000 0.450 1087 N N -3.364 115.109 118.700 -0.379 0.000 3.465 1087 N HA 0.059 4.799 4.740 -0.000 0.000 0.244 1087 N C -1.528 173.582 175.510 -0.667 0.000 1.454 1087 N CA -0.642 52.183 53.050 -0.375 0.000 0.865 1087 N CB -0.108 38.311 38.487 -0.114 0.000 1.439 1087 N HN -0.079 nan 8.380 nan 0.000 0.480 1088 F N 0.077 120.056 119.950 0.048 0.000 2.761 1088 F HA 0.544 5.071 4.527 -0.000 0.000 0.367 1088 F C 0.888 176.723 175.800 0.058 0.000 1.386 1088 F CA -0.670 57.367 58.000 0.061 0.000 1.177 1088 F CB -0.083 38.956 39.000 0.065 0.000 1.092 1088 F HN 0.443 nan 8.300 nan 0.000 0.517 1089 I N -0.402 120.233 120.570 0.108 0.000 2.286 1089 I HA -0.142 4.028 4.170 -0.000 0.000 0.245 1089 I C 0.770 176.935 176.117 0.080 0.000 1.104 1089 I CA 1.002 62.354 61.300 0.086 0.000 1.397 1089 I CB -0.004 38.023 38.000 0.045 0.000 1.072 1089 I HN 0.032 nan 8.210 nan 0.000 0.417 1090 L N 1.372 122.644 121.223 0.081 0.000 2.334 1090 L HA 0.244 4.584 4.340 -0.000 0.000 0.277 1090 L C -0.024 176.870 176.870 0.041 0.000 1.075 1090 L CA -0.406 54.466 54.840 0.054 0.000 0.804 1090 L CB 0.689 42.800 42.059 0.088 0.000 1.174 1090 L HN -0.050 nan 8.230 nan 0.000 0.438 1091 K N 0.515 120.920 120.400 0.008 0.000 2.288 1091 K HA 0.426 4.746 4.320 -0.000 0.000 0.234 1091 K C -0.743 175.779 176.600 -0.129 0.000 1.037 1091 K CA -0.860 55.443 56.287 0.025 0.000 0.914 1091 K CB 0.533 33.091 32.500 0.097 0.000 1.197 1091 K HN 0.330 nan 8.250 nan 0.000 0.471 1092 H N 0.112 119.210 119.070 0.047 0.000 2.702 1092 H HA 0.152 4.708 4.556 -0.000 0.000 0.252 1092 H C 0.552 175.884 175.328 0.006 0.000 1.493 1092 H CA -0.224 55.834 56.048 0.015 0.000 1.273 1092 H CB -0.141 29.607 29.762 -0.024 0.000 1.537 1092 H HN 0.610 nan 8.280 nan 0.000 0.547 1093 T N -1.139 113.460 114.554 0.075 0.000 3.055 1093 T HA 0.271 4.621 4.350 -0.000 0.000 0.265 1093 T C 1.136 175.872 174.700 0.061 0.000 1.111 1093 T CA 0.497 62.633 62.100 0.060 0.000 1.118 1093 T CB 0.265 69.152 68.868 0.031 0.000 0.909 1093 T HN 0.642 nan 8.240 nan 0.000 0.501 1094 G N 0.773 109.612 108.800 0.065 0.000 2.333 1094 G HA2 0.427 4.387 3.960 -0.000 0.000 0.288 1094 G HA3 0.427 4.387 3.960 -0.000 0.000 0.288 1094 G C -3.335 171.603 174.900 0.063 0.000 1.286 1094 G CA -1.181 43.958 45.100 0.065 0.000 0.865 1094 G HN 0.009 nan 8.290 nan 0.000 0.506 1095 P HA 0.366 nan 4.420 nan 0.000 0.265 1095 P C 0.975 178.297 177.300 0.038 0.000 1.193 1095 P CA 2.167 65.301 63.100 0.056 0.000 0.765 1095 P CB 0.972 32.704 31.700 0.053 0.000 0.823 1096 G N 2.939 111.761 108.800 0.037 0.000 2.259 1096 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 1096 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 1096 G C 0.180 175.083 174.900 0.005 0.000 1.001 1096 G CA -0.570 44.542 45.100 0.020 0.000 0.627 1096 G HN 0.458 nan 8.290 nan 0.000 0.501 1097 I N 1.843 122.411 120.570 -0.002 0.000 2.741 1097 I HA 0.205 4.375 4.170 -0.000 0.000 0.288 1097 I C 0.484 176.514 176.117 -0.145 0.000 1.192 1097 I CA -0.075 61.191 61.300 -0.055 0.000 1.426 1097 I CB 0.724 38.700 38.000 -0.040 0.000 1.367 1097 I HN 0.232 nan 8.210 nan 0.000 0.563 1098 L N 7.603 128.672 121.223 -0.257 0.000 2.262 1098 L HA 0.416 4.756 4.340 -0.000 0.000 0.288 1098 L C 0.045 176.792 176.870 -0.205 0.000 1.035 1098 L CA 0.603 55.213 54.840 -0.382 0.000 0.820 1098 L CB 1.184 42.750 42.059 -0.821 0.000 1.204 1098 L HN 0.655 nan 8.230 nan 0.000 0.424 1102 N N 0.733 119.602 118.700 0.282 0.000 2.447 1102 N HA 0.745 5.485 4.740 -0.000 0.000 0.271 1102 N C 0.098 175.647 175.510 0.065 0.000 1.226 1102 N CA -0.161 52.938 53.050 0.082 0.000 0.980 1102 N CB 1.397 39.880 38.487 -0.006 0.000 1.206 1102 N HN 0.887 nan 8.380 nan 0.000 0.558 1103 A N -0.416 122.409 122.820 0.007 0.000 3.218 1103 A HA 0.722 5.042 4.320 -0.000 0.000 0.321 1103 A C 0.654 178.227 177.584 -0.018 0.000 1.012 1103 A CA -0.101 51.939 52.037 0.005 0.000 0.948 1103 A CB -1.302 17.697 19.000 -0.002 0.000 1.050 1103 A HN 1.328 nan 8.150 nan 0.000 0.492 1104 G N 0.869 109.646 108.800 -0.039 0.000 2.796 1104 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.571 1104 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.571 1104 G C -2.944 171.937 174.900 -0.033 0.000 1.370 1104 G CA -0.752 44.319 45.100 -0.047 0.000 0.856 1104 G HN 0.381 nan 8.290 nan 0.000 0.538 1105 P HA 0.113 nan 4.420 nan 0.000 0.263 1105 P C 0.446 177.751 177.300 0.009 0.000 1.168 1105 P CA 1.207 64.323 63.100 0.028 0.000 0.759 1105 P CB 0.055 31.769 31.700 0.023 0.000 0.782 1106 N N -0.459 118.249 118.700 0.014 0.000 2.708 1106 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 1106 N C -0.092 175.370 175.510 -0.080 0.000 1.097 1106 N CA 1.791 54.821 53.050 -0.034 0.000 0.710 1106 N CB -2.541 35.942 38.487 -0.005 0.000 1.032 1106 N HN 0.544 nan 8.380 nan 0.000 0.551 1107 T N -4.088 110.404 114.554 -0.102 0.000 3.393 1107 T HA 0.243 4.593 4.350 -0.000 0.000 0.255 1107 T C -0.197 174.389 174.700 -0.190 0.000 1.008 1107 T CA -0.789 61.241 62.100 -0.117 0.000 1.053 1107 T CB 0.080 68.912 68.868 -0.060 0.000 1.120 1107 T HN 0.034 nan 8.240 nan 0.000 0.538 1108 N N 1.099 119.556 118.700 -0.405 0.000 2.419 1108 N HA 0.480 5.220 4.740 -0.000 0.000 0.264 1108 N C 0.749 175.936 175.510 -0.538 0.000 1.031 1108 N CA -0.036 52.661 53.050 -0.588 0.000 0.951 1108 N CB 1.892 39.715 38.487 -1.108 0.000 1.101 1108 N HN 0.607 nan 8.380 nan 0.000 0.488 1109 G N 0.669 109.377 108.800 -0.154 0.000 2.560 1109 G HA2 0.024 3.984 3.960 -0.000 0.000 0.212 1109 G HA3 0.024 3.984 3.960 -0.000 0.000 0.212 1109 G C 0.735 175.773 174.900 0.230 0.000 2.038 1109 G CA 0.134 45.269 45.100 0.058 0.000 0.728 1109 G HN 0.524 nan 8.290 nan 0.000 0.784 1110 S N -1.047 114.762 115.700 0.182 0.000 2.649 1110 S HA 0.277 4.747 4.470 -0.000 0.000 0.246 1110 S C 0.609 175.484 174.600 0.459 0.000 1.057 1110 S CA -0.137 58.262 58.200 0.332 0.000 1.051 1110 S CB 0.185 63.505 63.200 0.199 0.000 1.018 1110 S HN 0.364 nan 8.310 nan 0.000 0.569 1111 Q N 1.288 121.230 119.800 0.237 0.000 2.352 1111 Q HA 0.525 4.865 4.340 -0.000 0.000 0.260 1111 Q C -0.764 175.409 176.000 0.288 0.000 0.976 1111 Q CA -0.076 55.823 55.803 0.160 0.000 0.881 1111 Q CB 0.579 29.356 28.738 0.066 0.000 1.235 1111 Q HN 0.653 nan 8.270 nan 0.000 0.419 1112 F N -0.030 120.093 119.950 0.289 0.000 2.715 1112 F HA 0.784 5.311 4.527 -0.000 0.000 0.318 1112 F C -1.453 174.557 175.800 0.350 0.000 1.141 1112 F CA -1.823 56.360 58.000 0.305 0.000 0.950 1112 F CB 1.080 40.300 39.000 0.367 0.000 1.374 1112 F HN 0.388 nan 8.300 nan 0.000 0.477 1113 F N -0.128 120.042 119.950 0.367 0.000 2.608 1113 F HA 0.794 5.321 4.527 -0.000 0.000 0.309 1113 F C -1.794 174.182 175.800 0.294 0.000 1.103 1113 F CA -1.967 56.164 58.000 0.218 0.000 0.954 1113 F CB 1.188 40.153 39.000 -0.059 0.000 1.267 1113 F HN 0.493 nan 8.300 nan 0.000 0.444 1114 I N 3.004 123.806 120.570 0.387 0.000 2.321 1114 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 1114 I C -0.420 175.795 176.117 0.163 0.000 0.998 1114 I CA -0.647 60.787 61.300 0.224 0.000 1.227 1114 I CB 1.131 39.319 38.000 0.312 0.000 1.368 1114 I HN 0.694 nan 8.210 nan 0.000 0.466 1115 C N 4.024 123.382 119.300 0.097 0.000 2.632 1115 C HA 0.173 4.633 4.460 -0.000 0.000 0.415 1115 C C 1.676 176.720 174.990 0.091 0.000 1.332 1115 C CA -0.281 58.799 59.018 0.105 0.000 1.874 1115 C CB -0.126 27.679 27.740 0.109 0.000 2.596 1115 C HN 0.858 nan 8.230 nan 0.000 0.590 1116 T N -0.776 113.838 114.554 0.101 0.000 3.215 1116 T HA 0.579 4.928 4.350 -0.000 0.000 0.271 1116 T C -0.080 174.693 174.700 0.122 0.000 1.012 1116 T CA 0.327 62.487 62.100 0.100 0.000 0.899 1116 T CB -0.046 68.880 68.868 0.096 0.000 1.089 1116 T HN 1.220 nan 8.240 nan 0.000 0.552 1117 A N 0.746 123.647 122.820 0.135 0.000 2.549 1117 A HA 0.594 4.914 4.320 -0.000 0.000 0.291 1117 A C -1.225 176.436 177.584 0.129 0.000 1.034 1117 A CA -1.204 50.921 52.037 0.147 0.000 0.655 1117 A CB 0.605 19.727 19.000 0.203 0.000 1.299 1117 A HN 0.303 nan 8.150 nan 0.000 0.427 1118 K N 1.102 121.573 120.400 0.120 0.000 2.402 1118 K HA 0.370 4.690 4.320 -0.000 0.000 0.285 1118 K C 0.095 176.680 176.600 -0.025 0.000 1.054 1118 K CA 0.938 57.273 56.287 0.079 0.000 1.001 1118 K CB 0.147 32.708 32.500 0.102 0.000 0.946 1118 K HN 0.806 nan 8.250 nan 0.000 0.473 1119 T N 1.827 116.243 114.554 -0.230 0.000 3.390 1119 T HA 0.082 4.432 4.350 -0.000 0.000 0.315 1119 T C 0.887 175.106 174.700 -0.802 0.000 1.799 1119 T CA -0.793 60.721 62.100 -0.976 0.000 1.553 1119 T CB 0.615 69.022 68.868 -0.769 0.000 1.002 1119 T HN 0.723 nan 8.240 nan 0.000 0.715 1120 E N 1.793 121.805 120.200 -0.314 0.000 2.160 1120 E HA -0.223 4.126 4.350 -0.000 0.000 0.195 1120 E C 1.392 178.011 176.600 0.032 0.000 0.991 1120 E CA 1.233 57.626 56.400 -0.011 0.000 0.810 1120 E CB -0.743 29.049 29.700 0.153 0.000 0.742 1120 E HN 0.964 nan 8.360 nan 0.000 0.466 1121 W N 1.289 122.604 121.300 0.026 0.000 2.525 1121 W HA 0.117 4.777 4.660 -0.000 0.000 0.259 1121 W C 1.707 178.227 176.519 0.002 0.000 1.253 1121 W CA 0.159 57.507 57.345 0.005 0.000 1.262 1121 W CB -0.596 28.851 29.460 -0.021 0.000 1.122 1121 W HN -0.114 nan 8.180 nan 0.000 0.607 1122 L N 1.040 122.044 121.223 -0.366 0.000 2.492 1122 L HA 0.065 4.405 4.340 -0.000 0.000 0.223 1122 L C 0.171 176.996 176.870 -0.076 0.000 1.132 1122 L CA 0.181 54.837 54.840 -0.306 0.000 0.850 1122 L CB -0.835 40.722 42.059 -0.837 0.000 0.966 1122 L HN -0.216 nan 8.230 nan 0.000 0.454 1123 D N 1.408 121.823 120.400 0.024 0.000 2.412 1123 D HA 0.280 4.920 4.640 -0.000 0.000 0.257 1123 D C 1.206 177.576 176.300 0.115 0.000 1.217 1123 D CA 1.264 55.393 54.000 0.215 0.000 0.897 1123 D CB 1.031 41.947 40.800 0.194 0.000 1.132 1123 D HN 0.302 nan 8.370 nan 0.000 0.493 1124 G N 2.720 111.580 108.800 0.100 0.000 2.259 1124 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.217 1124 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.217 1124 G C 1.223 175.751 174.900 -0.619 0.000 1.001 1124 G CA 0.133 45.126 45.100 -0.178 0.000 0.627 1124 G HN 0.459 nan 8.290 nan 0.000 0.501 1125 K N 0.254 120.485 120.400 -0.282 0.000 2.348 1125 K HA 0.318 4.637 4.320 -0.000 0.000 0.194 1125 K C 0.595 177.039 176.600 -0.261 0.000 1.052 1125 K CA 0.422 56.488 56.287 -0.369 0.000 1.004 1125 K CB 0.303 32.727 32.500 -0.127 0.000 0.873 1125 K HN 0.576 nan 8.250 nan 0.000 0.523 1126 H N -0.101 119.138 119.070 0.282 0.000 2.589 1126 H HA 0.249 4.805 4.556 -0.000 0.000 0.351 1126 H C -0.885 174.810 175.328 0.611 0.000 1.074 1126 H CA -1.027 55.334 56.048 0.522 0.000 1.203 1126 H CB 1.960 32.051 29.762 0.549 0.000 1.558 1126 H HN -0.284 nan 8.280 nan 0.000 0.522 1127 V N 3.876 124.078 119.914 0.480 0.000 2.390 1127 V HA -0.015 4.104 4.120 -0.000 0.000 0.260 1127 V C 0.808 176.948 176.094 0.076 0.000 1.043 1127 V CA -0.341 62.031 62.300 0.120 0.000 1.047 1127 V CB -0.296 31.426 31.823 -0.167 0.000 1.066 1127 V HN 0.372 nan 8.190 nan 0.000 0.481 1128 V N 7.421 127.382 119.914 0.077 0.000 2.488 1128 V HA 0.231 4.351 4.120 -0.000 0.000 0.277 1128 V C 0.612 176.842 176.094 0.227 0.000 1.046 1128 V CA 0.112 62.429 62.300 0.028 0.000 0.986 1128 V CB 0.691 32.415 31.823 -0.164 0.000 0.989 1128 V HN 0.933 nan 8.190 nan 0.000 0.475 1129 F N 2.279 122.128 119.950 -0.169 0.000 2.899 1129 F HA 0.787 5.314 4.527 -0.000 0.000 0.337 1129 F C 0.341 175.694 175.800 -0.745 0.000 1.129 1129 F CA -0.794 57.072 58.000 -0.223 0.000 1.128 1129 F CB -0.115 38.773 39.000 -0.187 0.000 1.154 1129 F HN 0.516 nan 8.300 nan 0.000 0.531 1130 G N 0.486 108.637 108.800 -1.083 0.000 2.550 1130 G HA2 0.519 4.479 3.960 -0.000 0.000 0.293 1130 G HA3 0.519 4.479 3.960 -0.000 0.000 0.293 1130 G C -2.205 172.228 174.900 -0.777 0.000 1.402 1130 G CA -0.993 43.124 45.100 -1.638 0.000 0.784 1130 G HN 0.276 nan 8.290 nan 0.000 0.482 1131 K N -0.177 119.910 120.400 -0.522 0.000 2.569 1131 K HA 0.462 4.782 4.320 -0.000 0.000 0.259 1131 K C -0.880 175.679 176.600 -0.068 0.000 0.932 1131 K CA -0.694 55.522 56.287 -0.118 0.000 0.833 1131 K CB 2.500 35.086 32.500 0.142 0.000 1.340 1131 K HN 0.430 nan 8.250 nan 0.000 0.429 1132 V N 5.633 125.527 119.914 -0.033 0.000 2.475 1132 V HA -0.057 4.063 4.120 -0.000 0.000 0.292 1132 V C 1.017 177.034 176.094 -0.127 0.000 1.003 1132 V CA 0.727 62.941 62.300 -0.144 0.000 1.120 1132 V CB 0.619 32.352 31.823 -0.150 0.000 0.937 1132 V HN 0.807 nan 8.190 nan 0.000 0.476 1133 K N 3.273 123.575 120.400 -0.164 0.000 2.044 1133 K HA 0.134 4.454 4.320 -0.000 0.000 0.204 1133 K C 0.439 176.971 176.600 -0.114 0.000 1.045 1133 K CA 0.715 56.939 56.287 -0.104 0.000 0.951 1133 K CB 0.248 32.693 32.500 -0.093 0.000 0.738 1133 K HN 0.649 nan 8.250 nan 0.000 0.443 1134 E N -0.356 119.747 120.200 -0.163 0.000 2.369 1134 E HA 0.408 4.758 4.350 -0.000 0.000 0.270 1134 E C -0.144 176.350 176.600 -0.177 0.000 0.909 1134 E CA -0.392 55.923 56.400 -0.141 0.000 0.775 1134 E CB 2.106 31.730 29.700 -0.127 0.000 1.270 1134 E HN 0.312 nan 8.360 nan 0.000 0.445 1138 I N 1.319 121.873 120.570 -0.025 0.000 2.233 1138 I HA -0.012 4.158 4.170 -0.000 0.000 0.243 1138 I C 2.160 178.261 176.117 -0.026 0.000 1.093 1138 I CA 1.025 62.310 61.300 -0.024 0.000 1.380 1138 I CB -0.937 37.044 38.000 -0.032 0.000 1.067 1138 I HN 0.130 nan 8.210 nan 0.000 0.413 1139 V N 1.101 120.995 119.914 -0.033 0.000 2.427 1139 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 1139 V C 2.532 178.627 176.094 0.001 0.000 1.051 1139 V CA 1.785 64.062 62.300 -0.039 0.000 1.048 1139 V CB -0.901 30.908 31.823 -0.023 0.000 0.666 1139 V HN 0.406 nan 8.190 nan 0.000 0.456 1140 E N 1.090 121.299 120.200 0.016 0.000 2.153 1140 E HA -0.071 4.279 4.350 -0.000 0.000 0.194 1140 E C 1.283 177.918 176.600 0.059 0.000 0.988 1140 E CA 0.924 57.346 56.400 0.037 0.000 0.811 1140 E CB -0.163 29.555 29.700 0.030 0.000 0.746 1140 E HN 0.682 nan 8.360 nan 0.000 0.466 1144 R N -0.365 120.183 120.500 0.079 0.000 2.308 1144 R HA 0.253 4.593 4.340 -0.000 0.000 0.202 1144 R C 0.361 176.426 176.300 -0.392 0.000 0.898 1144 R CA 0.373 56.331 56.100 -0.238 0.000 1.046 1144 R CB 0.058 30.088 30.300 -0.450 0.000 1.026 1144 R HN -0.120 nan 8.270 nan 0.000 0.512 1145 F N 0.346 120.315 119.950 0.030 0.000 2.509 1145 F HA 0.586 5.113 4.527 -0.000 0.000 0.344 1145 F C 0.532 176.360 175.800 0.047 0.000 1.197 1145 F CA -0.997 57.025 58.000 0.038 0.000 1.294 1145 F CB 0.954 39.977 39.000 0.037 0.000 1.643 1145 F HN -0.041 nan 8.300 nan 0.000 0.596 1146 G N 0.303 109.181 108.800 0.130 0.000 2.213 1146 G HA2 0.191 4.151 3.960 -0.000 0.000 0.249 1146 G HA3 0.191 4.151 3.960 -0.000 0.000 0.249 1146 G C -0.844 174.101 174.900 0.074 0.000 2.618 1146 G CA -0.845 44.325 45.100 0.117 0.000 0.788 1146 G HN 0.331 nan 8.290 nan 0.000 0.498 1147 S N 0.366 116.101 115.700 0.057 0.000 2.626 1147 S HA 0.379 4.849 4.470 -0.000 0.000 0.257 1147 S C 2.098 176.731 174.600 0.054 0.000 1.288 1147 S CA -0.473 57.750 58.200 0.040 0.000 0.980 1147 S CB 0.628 63.843 63.200 0.026 0.000 0.975 1147 S HN 0.529 nan 8.310 nan 0.000 0.577 1148 R N 1.581 122.106 120.500 0.042 0.000 2.246 1148 R HA -0.233 4.107 4.340 -0.000 0.000 0.266 1148 R C 1.477 177.810 176.300 0.055 0.000 1.163 1148 R CA 2.540 58.666 56.100 0.044 0.000 0.992 1148 R CB -1.736 28.577 30.300 0.023 0.000 0.895 1148 R HN 0.852 nan 8.270 nan 0.000 0.465 1149 N N -1.691 117.041 118.700 0.053 0.000 2.461 1149 N HA 0.064 4.804 4.740 -0.000 0.000 0.188 1149 N C 1.093 176.650 175.510 0.078 0.000 1.134 1149 N CA 0.802 53.887 53.050 0.058 0.000 0.878 1149 N CB 0.419 38.934 38.487 0.047 0.000 0.972 1149 N HN 0.271 nan 8.380 nan 0.000 0.456 1150 G N 0.039 108.893 108.800 0.090 0.000 2.217 1150 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.246 1150 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.246 1150 G C -0.007 174.954 174.900 0.102 0.000 0.990 1150 G CA -0.067 45.093 45.100 0.099 0.000 0.627 1150 G HN 0.365 nan 8.290 nan 0.000 0.522 1151 K N 2.882 123.339 120.400 0.096 0.000 2.262 1151 K HA 0.375 4.695 4.320 -0.000 0.000 0.288 1151 K C 1.260 177.924 176.600 0.107 0.000 1.090 1151 K CA 0.474 56.823 56.287 0.102 0.000 0.918 1151 K CB 0.017 32.568 32.500 0.084 0.000 1.139 1151 K HN 0.517 nan 8.250 nan 0.000 0.462 1152 T N 0.202 114.836 114.554 0.133 0.000 2.906 1152 T HA -0.067 4.283 4.350 -0.000 0.000 0.329 1152 T C 1.061 175.846 174.700 0.142 0.000 1.091 1152 T CA -0.004 62.192 62.100 0.161 0.000 1.127 1152 T CB 0.634 69.614 68.868 0.187 0.000 1.035 1152 T HN 0.489 nan 8.240 nan 0.000 0.547 1153 S N 0.596 116.394 115.700 0.163 0.000 2.554 1153 S HA 0.346 4.816 4.470 -0.000 0.000 0.226 1153 S C 0.147 174.856 174.600 0.182 0.000 0.980 1153 S CA -0.669 57.608 58.200 0.129 0.000 0.939 1153 S CB -0.158 63.084 63.200 0.070 0.000 0.832 1153 S HN 0.797 nan 8.310 nan 0.000 0.486 1154 K N 0.711 121.253 120.400 0.237 0.000 2.587 1154 K HA 0.302 4.621 4.320 -0.000 0.000 0.276 1154 K C -1.635 175.050 176.600 0.142 0.000 0.956 1154 K CA -0.608 55.805 56.287 0.210 0.000 0.857 1154 K CB 1.989 34.695 32.500 0.343 0.000 1.431 1154 K HN -0.030 nan 8.250 nan 0.000 0.420 1155 K N 3.033 123.482 120.400 0.082 0.000 2.316 1155 K HA 0.218 4.538 4.320 -0.000 0.000 0.289 1155 K C -0.471 176.155 176.600 0.044 0.000 1.070 1155 K CA -0.445 55.889 56.287 0.079 0.000 0.928 1155 K CB 0.412 32.956 32.500 0.074 0.000 1.039 1155 K HN 0.367 nan 8.250 nan 0.000 0.480 1156 I N 4.284 124.908 120.570 0.090 0.000 2.304 1156 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 1156 I C 0.155 176.397 176.117 0.207 0.000 1.018 1156 I CA -0.230 61.120 61.300 0.083 0.000 1.260 1156 I CB 0.886 38.936 38.000 0.083 0.000 1.390 1156 I HN 0.544 nan 8.210 nan 0.000 0.475 1157 T N 6.783 121.434 114.554 0.162 0.000 2.900 1157 T HA 0.559 4.909 4.350 -0.000 0.000 0.295 1157 T C 0.317 175.118 174.700 0.168 0.000 1.044 1157 T CA -0.432 61.777 62.100 0.181 0.000 0.995 1157 T CB 2.114 71.050 68.868 0.113 0.000 1.072 1157 T HN 0.251 nan 8.240 nan 0.000 0.473 1158 I N 2.989 123.638 120.570 0.132 0.000 2.243 1158 I HA 0.195 4.365 4.170 -0.000 0.000 0.297 1158 I C 1.673 177.816 176.117 0.044 0.000 1.161 1158 I CA -0.357 60.971 61.300 0.047 0.000 1.298 1158 I CB 0.336 38.215 38.000 -0.202 0.000 1.475 1158 I HN 0.856 nan 8.210 nan 0.000 0.561 1159 A N 4.252 127.117 122.820 0.076 0.000 1.917 1159 A HA -0.169 4.150 4.320 -0.000 0.000 0.219 1159 A C 0.904 178.528 177.584 0.067 0.000 1.182 1159 A CA 1.627 53.705 52.037 0.068 0.000 0.633 1159 A CB -0.090 18.952 19.000 0.070 0.000 0.819 1159 A HN 0.644 nan 8.150 nan 0.000 0.448 1160 D N -2.736 117.722 120.400 0.097 0.000 2.837 1160 D HA 0.489 5.128 4.640 -0.000 0.000 0.220 1160 D C -1.148 175.218 176.300 0.109 0.000 1.236 1160 D CA 0.133 54.193 54.000 0.101 0.000 0.838 1160 D CB 1.780 42.670 40.800 0.151 0.000 1.647 1160 D HN 0.502 nan 8.370 nan 0.000 0.486 1161 C N 0.968 120.249 119.300 -0.031 0.000 3.291 1161 C HA 1.131 5.591 4.460 -0.000 0.000 0.316 1161 C C 0.207 174.895 174.990 -0.504 0.000 1.391 1161 C CA -0.137 58.747 59.018 -0.224 0.000 1.394 1161 C CB 1.219 29.031 27.740 0.120 0.000 1.744 1161 C HN 0.799 nan 8.230 nan 0.000 0.461 1162 G N 0.153 108.431 108.800 -0.870 0.000 2.320 1162 G HA2 0.482 4.442 3.960 -0.000 0.000 0.296 1162 G HA3 0.482 4.442 3.960 -0.000 0.000 0.296 1162 G C -2.303 172.357 174.900 -0.400 0.000 1.306 1162 G CA -0.419 44.359 45.100 -0.536 0.000 0.836 1162 G HN 1.145 nan 8.290 nan 0.000 0.517 1163 Q N -0.767 118.988 119.800 -0.074 0.000 2.245 1163 Q HA 0.702 5.041 4.340 -0.000 0.000 0.256 1163 Q C -0.092 176.024 176.000 0.194 0.000 0.942 1163 Q CA -0.707 55.135 55.803 0.066 0.000 0.896 1163 Q CB 1.445 30.203 28.738 0.034 0.000 1.272 1163 Q HN 0.428 nan 8.270 nan 0.000 0.442 1164 L N 1.840 123.192 121.223 0.215 0.000 2.701 1164 L HA 0.460 4.799 4.340 -0.000 0.000 0.238 1164 L C 0.392 177.310 176.870 0.081 0.000 1.106 1164 L CA 0.148 55.090 54.840 0.169 0.000 0.898 1164 L CB 0.630 42.781 42.059 0.153 0.000 1.188 1164 L HN 0.764 nan 8.230 nan 0.000 0.508 1165 E N 0.000 120.239 120.200 0.065 0.000 2.725 1165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1165 E CA 0.000 56.422 56.400 0.037 0.000 0.976 1165 E CB 0.000 29.715 29.700 0.025 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440