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 1aws_1_A 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 0.000 176.122 176.094 0.047 0.000 1.182 1002 V CA 0.000 62.321 62.300 0.035 0.000 1.235 1002 V CB 0.000 31.842 31.823 0.032 0.000 1.184 1003 N N 3.567 122.301 118.700 0.056 0.000 2.415 1003 N HA 0.541 5.281 4.740 0.000 0.000 0.246 1003 N C -2.643 172.898 175.510 0.051 0.000 1.078 1003 N CA -1.416 51.676 53.050 0.070 0.000 0.942 1003 N CB 1.188 39.737 38.487 0.103 0.000 1.140 1003 N HN 0.322 nan 8.380 nan 0.000 0.501 1004 P HA 0.024 nan 4.420 nan 0.000 0.267 1004 P C -0.707 176.618 177.300 0.042 0.000 1.201 1004 P CA 0.317 63.447 63.100 0.050 0.000 0.775 1004 P CB 0.564 32.300 31.700 0.061 0.000 0.854 1005 T N 1.425 116.016 114.554 0.061 0.000 2.890 1005 T HA 0.469 4.819 4.350 0.000 0.000 0.295 1005 T C -0.275 174.505 174.700 0.133 0.000 0.993 1005 T CA -0.510 61.634 62.100 0.072 0.000 0.979 1005 T CB 0.637 69.536 68.868 0.052 0.000 0.967 1005 T HN 0.238 nan 8.240 nan 0.000 0.441 1006 V N 1.273 121.289 119.914 0.171 0.000 3.103 1006 V HA 1.030 5.150 4.120 0.000 0.000 0.318 1006 V C -0.839 175.409 176.094 0.257 0.000 1.114 1006 V CA -1.297 61.118 62.300 0.192 0.000 1.020 1006 V CB 1.559 33.470 31.823 0.147 0.000 1.085 1006 V HN 0.806 nan 8.190 nan 0.000 0.446 1007 F N -0.875 119.144 119.950 0.115 0.000 2.662 1007 F HA 0.923 5.450 4.527 0.000 0.000 0.312 1007 F C -1.943 174.072 175.800 0.359 0.000 1.113 1007 F CA -1.442 56.589 58.000 0.051 0.000 0.951 1007 F CB 1.771 40.777 39.000 0.011 0.000 1.344 1007 F HN 0.430 nan 8.300 nan 0.000 0.462 1008 F N 1.112 121.198 119.950 0.228 0.000 2.547 1008 F HA 0.369 4.896 4.527 0.000 0.000 0.316 1008 F C -0.697 175.263 175.800 0.265 0.000 1.121 1008 F CA -1.509 56.611 58.000 0.199 0.000 0.911 1008 F CB 1.902 41.100 39.000 0.331 0.000 1.179 1008 F HN 0.509 nan 8.300 nan 0.000 0.443 1009 D N 4.360 125.007 120.400 0.411 0.000 2.473 1009 D HA 0.278 4.918 4.640 0.000 0.000 0.226 1009 D C -0.108 176.327 176.300 0.225 0.000 1.089 1009 D CA -0.096 54.084 54.000 0.301 0.000 0.883 1009 D CB 1.102 42.066 40.800 0.273 0.000 1.029 1009 D HN 0.111 nan 8.370 nan 0.000 0.517 1010 I N 1.844 122.545 120.570 0.217 0.000 2.474 1010 I HA 0.380 4.550 4.170 0.000 0.000 0.287 1010 I C 0.754 176.950 176.117 0.133 0.000 1.048 1010 I CA -0.713 60.698 61.300 0.185 0.000 1.383 1010 I CB 0.741 38.840 38.000 0.165 0.000 1.412 1010 I HN 0.188 nan 8.210 nan 0.000 0.531 1011 A N 6.238 129.131 122.820 0.121 0.000 2.380 1011 A HA 0.756 5.076 4.320 0.000 0.000 0.315 1011 A C -0.844 176.781 177.584 0.067 0.000 1.101 1011 A CA -0.520 51.567 52.037 0.083 0.000 0.771 1011 A CB 1.760 20.799 19.000 0.066 0.000 1.287 1011 A HN 0.403 nan 8.150 nan 0.000 0.436 1012 V N 2.807 122.735 119.914 0.023 0.000 2.284 1012 V HA 0.312 4.432 4.120 0.000 0.000 0.274 1012 V C -0.676 175.363 176.094 -0.092 0.000 1.023 1012 V CA -0.350 61.912 62.300 -0.062 0.000 0.808 1012 V CB 0.353 32.085 31.823 -0.151 0.000 1.035 1012 V HN 0.998 nan 8.190 nan 0.000 0.445 1013 D N 4.635 124.994 120.400 -0.068 0.000 2.828 1013 D HA -0.192 4.448 4.640 0.000 0.000 0.241 1013 D C 1.309 177.589 176.300 -0.032 0.000 1.142 1013 D CA 1.243 55.208 54.000 -0.058 0.000 0.755 1013 D CB -0.739 40.006 40.800 -0.093 0.000 1.014 1013 D HN 1.165 nan 8.370 nan 0.000 0.420 1014 G N 0.915 109.710 108.800 -0.009 0.000 2.609 1014 G HA2 -0.407 3.553 3.960 0.000 0.000 0.235 1014 G HA3 -0.407 3.553 3.960 0.000 0.000 0.235 1014 G C 0.235 175.140 174.900 0.009 0.000 1.177 1014 G CA 0.645 45.746 45.100 0.002 0.000 0.707 1014 G HN 0.592 nan 8.290 nan 0.000 0.513 1015 E N 3.499 123.699 120.200 -0.000 0.000 2.292 1015 E HA 0.246 4.596 4.350 0.000 0.000 0.265 1015 E C -1.824 174.791 176.600 0.025 0.000 1.093 1015 E CA -1.441 54.964 56.400 0.008 0.000 0.922 1015 E CB 0.500 30.198 29.700 -0.003 0.000 1.001 1015 E HN 0.351 nan 8.360 nan 0.000 0.444 1016 P HA -0.114 nan 4.420 nan 0.000 0.264 1016 P C 0.062 177.394 177.300 0.053 0.000 1.183 1016 P CA 0.180 63.310 63.100 0.050 0.000 0.763 1016 P CB 0.939 32.667 31.700 0.047 0.000 0.807 1017 L N 2.828 124.093 121.223 0.069 0.000 2.519 1017 L HA 0.561 4.902 4.340 0.000 0.000 0.194 1017 L C 0.754 177.663 176.870 0.064 0.000 1.072 1017 L CA 1.630 56.515 54.840 0.075 0.000 0.845 1017 L CB -0.073 42.048 42.059 0.103 0.000 1.138 1017 L HN 0.631 nan 8.230 nan 0.000 0.487 1018 G N -0.578 108.265 108.800 0.073 0.000 2.428 1018 G HA2 0.374 4.334 3.960 0.000 0.000 0.304 1018 G HA3 0.374 4.334 3.960 0.000 0.000 0.304 1018 G C -1.766 173.183 174.900 0.082 0.000 1.303 1018 G CA -0.763 44.371 45.100 0.058 0.000 0.825 1018 G HN 0.189 nan 8.290 nan 0.000 0.484 1019 R N -0.832 119.700 120.500 0.054 0.000 2.670 1019 R HA 0.735 5.075 4.340 0.000 0.000 0.289 1019 R C -1.630 174.678 176.300 0.012 0.000 0.965 1019 R CA -0.567 55.581 56.100 0.080 0.000 0.899 1019 R CB 2.228 32.546 30.300 0.031 0.000 1.173 1019 R HN 0.410 nan 8.270 nan 0.000 0.456 1020 V N 3.476 123.394 119.914 0.006 0.000 2.524 1020 V HA 0.288 4.408 4.120 0.000 0.000 0.297 1020 V C -0.394 175.390 176.094 -0.517 0.000 1.035 1020 V CA -0.689 61.459 62.300 -0.253 0.000 0.867 1020 V CB 1.535 33.209 31.823 -0.248 0.000 1.004 1020 V HN 0.958 nan 8.190 nan 0.000 0.426 1021 S N 4.643 120.027 115.700 -0.526 0.000 2.690 1021 S HA 0.915 5.385 4.470 0.000 0.000 0.291 1021 S C -0.979 173.140 174.600 -0.802 0.000 1.138 1021 S CA -0.478 57.436 58.200 -0.476 0.000 1.013 1021 S CB 1.777 64.886 63.200 -0.150 0.000 1.053 1021 S HN 0.327 nan 8.310 nan 0.000 0.539 1022 F N -0.298 119.556 119.950 -0.160 0.000 2.613 1022 F HA 0.540 5.067 4.527 0.000 0.000 0.314 1022 F C -0.014 175.643 175.800 -0.238 0.000 1.075 1022 F CA -0.853 56.991 58.000 -0.261 0.000 0.945 1022 F CB 1.908 40.678 39.000 -0.384 0.000 1.310 1022 F HN 0.744 nan 8.300 nan 0.000 0.467 1023 E N 2.781 122.893 120.200 -0.147 0.000 2.114 1023 E HA 0.418 4.768 4.350 0.000 0.000 0.266 1023 E C -1.531 174.753 176.600 -0.528 0.000 0.896 1023 E CA -0.436 55.830 56.400 -0.223 0.000 0.750 1023 E CB 0.832 30.447 29.700 -0.141 0.000 1.121 1023 E HN 0.618 nan 8.360 nan 0.000 0.413 1024 L N 5.224 126.274 121.223 -0.289 0.000 2.315 1024 L HA 0.214 4.554 4.340 0.000 0.000 0.283 1024 L C -0.161 176.618 176.870 -0.152 0.000 1.089 1024 L CA -0.558 54.113 54.840 -0.282 0.000 0.833 1024 L CB -0.003 42.060 42.059 0.006 0.000 1.170 1024 L HN 0.634 nan 8.230 nan 0.000 0.442 1025 F N 2.352 122.312 119.950 0.017 0.000 2.651 1025 F HA 0.122 4.649 4.527 0.000 0.000 0.369 1025 F C 1.564 177.397 175.800 0.055 0.000 1.187 1025 F CA -0.415 57.599 58.000 0.022 0.000 1.335 1025 F CB -0.851 38.146 39.000 -0.005 0.000 1.707 1025 F HN 0.592 nan 8.300 nan 0.000 0.637 1026 A N 0.382 123.317 122.820 0.192 0.000 2.121 1026 A HA -0.179 4.141 4.320 0.000 0.000 0.218 1026 A C 2.196 179.846 177.584 0.109 0.000 1.154 1026 A CA 1.461 53.580 52.037 0.136 0.000 0.679 1026 A CB -0.489 18.570 19.000 0.099 0.000 0.795 1026 A HN 0.545 nan 8.150 nan 0.000 0.458 1027 D N 0.147 120.617 120.400 0.117 0.000 2.144 1027 D HA -0.177 4.463 4.640 0.000 0.000 0.200 1027 D C 1.602 177.935 176.300 0.055 0.000 0.978 1027 D CA 1.664 55.709 54.000 0.074 0.000 0.833 1027 D CB -0.273 40.567 40.800 0.067 0.000 0.961 1027 D HN 0.506 nan 8.370 nan 0.000 0.470 1028 K N -0.318 120.124 120.400 0.070 0.000 2.286 1028 K HA 0.172 4.492 4.320 0.000 0.000 0.203 1028 K C 0.464 177.098 176.600 0.057 0.000 1.078 1028 K CA 0.220 56.532 56.287 0.041 0.000 0.957 1028 K CB 1.333 33.836 32.500 0.004 0.000 1.018 1028 K HN -0.049 nan 8.250 nan 0.000 0.484 1029 V N 3.044 123.024 119.914 0.110 0.000 2.205 1029 V HA 0.160 4.281 4.120 0.000 0.000 0.263 1029 V C -2.309 173.850 176.094 0.108 0.000 1.138 1029 V CA -1.411 60.953 62.300 0.106 0.000 1.059 1029 V CB 0.378 32.297 31.823 0.161 0.000 1.232 1029 V HN 0.003 nan 8.190 nan 0.000 0.469 1030 P HA -0.196 nan 4.420 nan 0.000 0.205 1030 P C 1.787 179.107 177.300 0.033 0.000 1.181 1030 P CA 1.337 64.466 63.100 0.049 0.000 0.933 1030 P CB 0.243 31.955 31.700 0.020 0.000 0.775 1031 K N -1.034 119.356 120.400 -0.017 0.000 2.228 1031 K HA -0.155 4.165 4.320 0.000 0.000 0.205 1031 K C 1.582 178.132 176.600 -0.083 0.000 1.045 1031 K CA 1.953 58.180 56.287 -0.100 0.000 0.931 1031 K CB -0.436 31.905 32.500 -0.264 0.000 0.727 1031 K HN 0.174 nan 8.250 nan 0.000 0.458 1032 T N -0.237 114.350 114.554 0.056 0.000 2.814 1032 T HA 0.054 4.404 4.350 0.000 0.000 0.254 1032 T C 1.894 176.579 174.700 -0.024 0.000 1.037 1032 T CA 0.829 62.986 62.100 0.095 0.000 1.143 1032 T CB -0.240 68.608 68.868 -0.034 0.000 0.866 1032 T HN 0.325 nan 8.240 nan 0.000 0.431 1033 A N 1.872 124.746 122.820 0.091 0.000 1.877 1033 A HA -0.155 4.165 4.320 0.000 0.000 0.216 1033 A C 2.252 179.941 177.584 0.175 0.000 1.186 1033 A CA 1.915 54.087 52.037 0.226 0.000 0.620 1033 A CB -0.749 18.381 19.000 0.216 0.000 0.822 1033 A HN 0.605 nan 8.150 nan 0.000 0.443 1034 E N -0.138 120.124 120.200 0.104 0.000 2.160 1034 E HA -0.285 4.065 4.350 0.000 0.000 0.195 1034 E C 1.847 178.468 176.600 0.035 0.000 0.991 1034 E CA 1.551 57.992 56.400 0.068 0.000 0.810 1034 E CB -0.262 29.473 29.700 0.058 0.000 0.742 1034 E HN 0.680 nan 8.360 nan 0.000 0.466 1035 N N -0.560 118.160 118.700 0.034 0.000 2.080 1035 N HA -0.172 4.568 4.740 0.000 0.000 0.189 1035 N C 1.627 177.179 175.510 0.070 0.000 1.036 1035 N CA 1.360 54.388 53.050 -0.037 0.000 0.846 1035 N CB -0.341 38.151 38.487 0.009 0.000 1.015 1035 N HN 0.156 nan 8.380 nan 0.000 0.423 1036 F N 1.550 121.524 119.950 0.040 0.000 2.171 1036 F HA 0.004 4.531 4.527 0.000 0.000 0.300 1036 F C 2.497 178.353 175.800 0.092 0.000 1.090 1036 F CA 1.095 59.192 58.000 0.160 0.000 1.293 1036 F CB -0.202 38.985 39.000 0.312 0.000 1.013 1036 F HN 0.011 nan 8.300 nan 0.000 0.486 1037 R N 0.342 120.930 120.500 0.147 0.000 2.070 1037 R HA -0.132 4.208 4.340 0.000 0.000 0.233 1037 R C 2.240 178.476 176.300 -0.107 0.000 1.137 1037 R CA 1.386 57.502 56.100 0.027 0.000 0.945 1037 R CB -0.747 29.585 30.300 0.054 0.000 0.845 1037 R HN 0.271 nan 8.270 nan 0.000 0.430 1038 A N 0.382 123.129 122.820 -0.122 0.000 2.225 1038 A HA -0.052 4.268 4.320 0.000 0.000 0.215 1038 A C 1.845 179.240 177.584 -0.315 0.000 1.164 1038 A CA 0.964 52.883 52.037 -0.197 0.000 0.710 1038 A CB -0.155 18.735 19.000 -0.184 0.000 0.780 1038 A HN 0.378 nan 8.150 nan 0.000 0.473 1039 L N -2.161 118.821 121.223 -0.402 0.000 2.537 1039 L HA 0.076 4.416 4.340 0.000 0.000 0.224 1039 L C 2.420 178.867 176.870 -0.706 0.000 1.065 1039 L CA 0.561 54.998 54.840 -0.671 0.000 0.860 1039 L CB 0.070 41.560 42.059 -0.948 0.000 1.086 1039 L HN 0.195 nan 8.230 nan 0.000 0.482 1040 S N -0.326 115.095 115.700 -0.466 0.000 2.387 1040 S HA -0.148 4.322 4.470 0.000 0.000 0.226 1040 S C 2.062 176.539 174.600 -0.205 0.000 1.026 1040 S CA 1.769 59.852 58.200 -0.196 0.000 0.972 1040 S CB -0.234 62.878 63.200 -0.147 0.000 0.814 1040 S HN 0.625 nan 8.310 nan 0.000 0.477 1041 T N -0.825 113.594 114.554 -0.224 0.000 2.643 1041 T HA 0.276 4.626 4.350 0.000 0.000 0.256 1041 T C 1.607 176.172 174.700 -0.225 0.000 1.061 1041 T CA 1.402 63.388 62.100 -0.190 0.000 1.163 1041 T CB -0.694 68.083 68.868 -0.151 0.000 0.865 1041 T HN 0.616 nan 8.240 nan 0.000 0.407 1042 G N 0.424 109.047 108.800 -0.295 0.000 2.174 1042 G HA2 -0.139 3.821 3.960 0.000 0.000 0.140 1042 G HA3 -0.139 3.821 3.960 0.000 0.000 0.140 1042 G C 0.276 174.963 174.900 -0.356 0.000 1.031 1042 G CA 0.378 45.272 45.100 -0.344 0.000 0.728 1042 G HN 0.563 nan 8.290 nan 0.000 0.496 1043 E N -0.226 119.780 120.200 -0.323 0.000 2.504 1043 E HA -0.070 4.280 4.350 0.000 0.000 0.206 1043 E C 1.723 178.118 176.600 -0.343 0.000 1.109 1043 E CA 1.205 57.437 56.400 -0.280 0.000 0.906 1043 E CB 0.019 29.581 29.700 -0.229 0.000 0.843 1043 E HN 0.477 nan 8.360 nan 0.000 0.584 1044 K N -3.064 117.024 120.400 -0.520 0.000 2.618 1044 K HA 0.190 4.510 4.320 0.000 0.000 0.205 1044 K C 0.419 176.605 176.600 -0.690 0.000 1.445 1044 K CA 0.452 56.366 56.287 -0.621 0.000 1.034 1044 K CB 1.667 33.685 32.500 -0.803 0.000 1.209 1044 K HN 0.101 nan 8.250 nan 0.000 0.627 1045 G N 0.542 108.974 108.800 -0.613 0.000 2.307 1045 G HA2 -0.298 3.662 3.960 0.000 0.000 0.210 1045 G HA3 -0.298 3.662 3.960 0.000 0.000 0.210 1045 G C 0.584 175.315 174.900 -0.282 0.000 1.005 1045 G CA 0.269 45.157 45.100 -0.355 0.000 0.634 1045 G HN 0.153 nan 8.290 nan 0.000 0.496 1046 F N 0.395 120.173 119.950 -0.286 0.000 2.429 1046 F HA 0.633 5.160 4.527 -0.000 0.000 0.245 1046 F C 1.887 177.217 175.800 -0.783 0.000 1.048 1046 F CA 0.290 58.006 58.000 -0.474 0.000 1.013 1046 F CB -1.270 37.469 39.000 -0.435 0.000 1.141 1046 F HN 1.299 nan 8.300 nan 0.000 0.653 1047 G N -0.038 108.216 108.800 -0.910 0.000 2.914 1047 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 1047 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 1047 G C -0.345 174.066 174.900 -0.815 0.000 1.449 1047 G CA 0.319 44.842 45.100 -0.961 0.000 0.925 1047 G HN 0.540 nan 8.290 nan 0.000 0.555 1048 Y N 0.285 120.383 120.300 -0.338 0.000 2.578 1048 Y HA 0.158 4.709 4.550 0.001 0.000 0.297 1048 Y C 1.967 177.742 175.900 -0.209 0.000 1.176 1048 Y CA 0.765 58.752 58.100 -0.188 0.000 1.315 1048 Y CB -0.192 38.130 38.460 -0.230 0.000 1.031 1048 Y HN 0.560 nan 8.280 nan 0.000 0.524 1049 K N 0.476 120.818 120.400 -0.096 0.000 2.416 1049 K HA 0.308 4.629 4.320 0.000 0.000 0.283 1049 K C 1.268 177.861 176.600 -0.012 0.000 1.037 1049 K CA 1.009 57.252 56.287 -0.073 0.000 0.995 1049 K CB -0.032 32.413 32.500 -0.092 0.000 0.938 1049 K HN 0.444 nan 8.250 nan 0.000 0.475 1050 G N 2.206 111.012 108.800 0.009 0.000 2.268 1050 G HA2 -0.345 3.615 3.960 0.000 0.000 0.240 1050 G HA3 -0.345 3.615 3.960 0.000 0.000 0.240 1050 G C 0.147 175.102 174.900 0.091 0.000 1.010 1050 G CA 0.393 45.520 45.100 0.046 0.000 0.618 1050 G HN 0.899 nan 8.290 nan 0.000 0.516 1051 S N 0.119 115.901 115.700 0.137 0.000 2.589 1051 S HA 0.592 5.062 4.470 0.000 0.000 0.265 1051 S C 0.859 175.505 174.600 0.078 0.000 1.342 1051 S CA 0.493 58.827 58.200 0.224 0.000 1.005 1051 S CB 1.406 64.778 63.200 0.287 0.000 0.909 1051 S HN 1.942 nan 8.310 nan 0.000 0.555 1052 C N -0.024 119.331 119.300 0.091 0.000 3.028 1052 C HA 0.845 5.305 4.460 0.000 0.000 0.338 1052 C C -0.778 174.126 174.990 -0.142 0.000 1.366 1052 C CA -1.305 57.742 59.018 0.049 0.000 1.610 1052 C CB -0.190 27.621 27.740 0.117 0.000 2.063 1052 C HN 0.741 nan 8.230 nan 0.000 0.463 1053 F N 2.032 121.978 119.950 -0.006 0.000 2.334 1053 F HA 0.349 4.876 4.527 0.001 0.000 0.365 1053 F C 2.029 177.773 175.800 -0.094 0.000 1.124 1053 F CA -0.338 57.588 58.000 -0.123 0.000 1.166 1053 F CB -0.070 38.917 39.000 -0.021 0.000 1.355 1053 F HN 0.746 nan 8.300 nan 0.000 0.532 1054 H N 1.287 120.419 119.070 0.103 0.000 2.457 1054 H HA 0.047 4.603 4.556 0.000 0.000 0.294 1054 H C 0.627 176.011 175.328 0.094 0.000 1.064 1054 H CA 0.449 56.551 56.048 0.089 0.000 1.330 1054 H CB 0.354 30.145 29.762 0.050 0.000 1.395 1054 H HN 0.408 nan 8.280 nan 0.000 0.541 1055 R N 1.100 121.657 120.500 0.095 0.000 2.407 1055 R HA 0.448 4.788 4.340 0.000 0.000 0.298 1055 R C -1.458 174.901 176.300 0.099 0.000 1.166 1055 R CA -0.323 55.864 56.100 0.145 0.000 1.006 1055 R CB 0.701 31.121 30.300 0.201 0.000 1.145 1055 R HN 0.108 nan 8.270 nan 0.000 0.538 1056 I N 5.926 126.567 120.570 0.120 0.000 2.406 1056 I HA 0.393 4.563 4.170 0.000 0.000 0.290 1056 I C -0.324 175.861 176.117 0.113 0.000 0.999 1056 I CA -0.808 60.554 61.300 0.104 0.000 1.124 1056 I CB 2.037 40.096 38.000 0.100 0.000 1.289 1056 I HN 0.488 nan 8.210 nan 0.000 0.441 1057 I N 7.767 128.413 120.570 0.127 0.000 2.466 1057 I HA 0.302 4.472 4.170 0.000 0.000 0.279 1057 I C -2.426 173.795 176.117 0.173 0.000 1.033 1057 I CA -1.943 59.463 61.300 0.177 0.000 1.123 1057 I CB 1.618 39.803 38.000 0.309 0.000 1.237 1057 I HN 0.204 nan 8.210 nan 0.000 0.460 1058 P HA 0.009 nan 4.420 nan 0.000 0.256 1058 P C 0.958 178.332 177.300 0.123 0.000 1.173 1058 P CA 1.048 64.201 63.100 0.088 0.000 0.768 1058 P CB 0.427 32.158 31.700 0.051 0.000 0.758 1059 G N 1.718 110.597 108.800 0.131 0.000 2.176 1059 G HA2 -0.251 3.709 3.960 0.000 0.000 0.232 1059 G HA3 -0.251 3.709 3.960 0.000 0.000 0.232 1059 G C -0.145 174.928 174.900 0.287 0.000 0.986 1059 G CA -0.336 44.861 45.100 0.162 0.000 0.643 1059 G HN 0.518 nan 8.290 nan 0.000 0.522 1063 Q N 1.407 121.272 119.800 0.107 0.000 2.293 1063 Q HA 0.737 5.077 4.340 0.000 0.000 0.261 1063 Q C 0.079 175.779 176.000 -0.499 0.000 0.960 1063 Q CA 0.060 55.778 55.803 -0.141 0.000 0.882 1063 Q CB 1.917 30.569 28.738 -0.143 0.000 1.275 1063 Q HN 1.049 nan 8.270 nan 0.000 0.445 1064 G N -0.062 108.139 108.800 -0.998 0.000 2.619 1064 G HA2 0.569 4.529 3.960 0.000 0.000 0.305 1064 G HA3 0.569 4.529 3.960 0.000 0.000 0.305 1064 G C -0.009 174.101 174.900 -1.316 0.000 1.330 1064 G CA -0.054 44.267 45.100 -1.299 0.000 0.789 1064 G HN 0.966 nan 8.290 nan 0.000 0.487 1065 G N -0.851 107.541 108.800 -0.680 0.000 2.211 1065 G HA2 -0.143 3.817 3.960 0.000 0.000 0.201 1065 G HA3 -0.143 3.817 3.960 0.000 0.000 0.201 1065 G C -0.080 174.935 174.900 0.191 0.000 0.997 1065 G CA 0.607 45.674 45.100 -0.054 0.000 0.652 1065 G HN 0.987 nan 8.290 nan 0.000 0.500 1066 D N 0.736 121.153 120.400 0.028 0.000 2.485 1066 D HA 0.574 5.215 4.640 0.000 0.000 0.221 1066 D C 1.444 177.629 176.300 -0.191 0.000 1.112 1066 D CA -0.873 53.038 54.000 -0.149 0.000 0.911 1066 D CB -0.368 40.401 40.800 -0.052 0.000 1.019 1066 D HN 0.244 nan 8.370 nan 0.000 0.516 1067 F N 0.654 120.541 119.950 -0.104 0.000 2.416 1067 F HA 0.073 4.600 4.527 -0.000 0.000 0.296 1067 F C 2.121 177.581 175.800 -0.568 0.000 1.099 1067 F CA 0.519 58.377 58.000 -0.237 0.000 1.427 1067 F CB -1.111 37.895 39.000 0.009 0.000 1.079 1067 F HN 0.210 nan 8.300 nan 0.000 0.536 1068 T N -0.360 113.896 114.554 -0.496 0.000 2.643 1068 T HA -0.054 4.296 4.350 0.000 0.000 0.256 1068 T C 1.900 176.382 174.700 -0.362 0.000 1.061 1068 T CA 1.194 63.096 62.100 -0.330 0.000 1.163 1068 T CB -0.452 68.222 68.868 -0.324 0.000 0.865 1068 T HN 0.137 nan 8.240 nan 0.000 0.407 1069 R N 0.037 120.334 120.500 -0.339 0.000 2.161 1069 R HA 0.263 4.603 4.340 0.000 0.000 0.213 1069 R C 0.616 176.854 176.300 -0.104 0.000 1.055 1069 R CA 0.729 56.714 56.100 -0.192 0.000 0.996 1069 R CB -0.728 29.473 30.300 -0.165 0.000 0.901 1069 R HN 0.775 nan 8.270 nan 0.000 0.456 1070 H N -1.478 117.552 119.070 -0.067 0.000 2.958 1070 H HA -0.169 4.387 4.556 0.000 0.000 0.274 1070 H C 0.238 175.487 175.328 -0.132 0.000 1.184 1070 H CA 0.824 56.869 56.048 -0.006 0.000 1.143 1070 H CB -1.404 28.380 29.762 0.036 0.000 1.297 1070 H HN 0.503 nan 8.280 nan 0.000 0.356 1071 N N -2.423 116.098 118.700 -0.298 0.000 2.324 1071 N HA 0.244 4.984 4.740 0.000 0.000 0.235 1071 N C 1.509 176.564 175.510 -0.758 0.000 1.162 1071 N CA 0.823 53.613 53.050 -0.434 0.000 0.834 1071 N CB 0.836 39.218 38.487 -0.175 0.000 1.354 1071 N HN 0.318 nan 8.380 nan 0.000 0.471 1072 G N -1.086 107.356 108.800 -0.597 0.000 2.672 1072 G HA2 -0.187 3.773 3.960 0.000 0.000 0.197 1072 G HA3 -0.187 3.773 3.960 0.000 0.000 0.197 1072 G C 0.894 175.690 174.900 -0.173 0.000 0.995 1072 G CA 0.385 45.269 45.100 -0.361 0.000 0.754 1072 G HN 0.256 nan 8.290 nan 0.000 0.505 1073 T N 0.551 115.001 114.554 -0.172 0.000 2.588 1073 T HA 0.248 4.598 4.350 0.000 0.000 0.261 1073 T C 1.997 176.630 174.700 -0.112 0.000 1.069 1073 T CA 2.477 64.507 62.100 -0.117 0.000 1.172 1073 T CB -0.355 68.449 68.868 -0.108 0.000 0.863 1073 T HN 0.872 nan 8.240 nan 0.000 0.408 1074 G N -0.314 108.396 108.800 -0.150 0.000 2.887 1074 G HA2 0.496 4.456 3.960 0.000 0.000 0.210 1074 G HA3 0.496 4.456 3.960 0.000 0.000 0.210 1074 G C 0.291 175.059 174.900 -0.220 0.000 1.964 1074 G CA 0.212 45.216 45.100 -0.159 0.000 0.738 1074 G HN 1.054 nan 8.290 nan 0.000 0.790 1075 G N 0.112 108.702 108.800 -0.349 0.000 3.402 1075 G HA2 0.139 4.099 3.960 0.000 0.000 0.686 1075 G HA3 0.139 4.099 3.960 0.000 0.000 0.686 1075 G C -0.247 174.402 174.900 -0.418 0.000 0.983 1075 G CA 0.200 44.937 45.100 -0.605 0.000 0.821 1075 G HN 0.926 nan 8.290 nan 0.000 0.500 1076 K N 1.146 121.272 120.400 -0.457 0.000 2.118 1076 K HA 0.794 5.114 4.320 0.000 0.000 0.267 1076 K C 0.996 177.637 176.600 0.069 0.000 0.991 1076 K CA -0.109 56.080 56.287 -0.163 0.000 0.916 1076 K CB 1.670 34.029 32.500 -0.234 0.000 1.041 1076 K HN 1.005 nan 8.250 nan 0.000 0.455 1077 S N 2.124 117.887 115.700 0.105 0.000 2.566 1077 S HA 0.177 4.647 4.470 0.000 0.000 0.277 1077 S C 1.432 176.077 174.600 0.075 0.000 1.150 1077 S CA -0.504 57.788 58.200 0.153 0.000 1.032 1077 S CB -0.073 63.269 63.200 0.236 0.000 1.157 1077 S HN 0.831 nan 8.310 nan 0.000 0.507 1078 I N -2.334 118.108 120.570 -0.214 0.000 3.228 1078 I HA 0.241 4.412 4.170 0.000 0.000 0.279 1078 I C 0.363 176.319 176.117 -0.268 0.000 1.221 1078 I CA 0.201 61.345 61.300 -0.261 0.000 1.458 1078 I CB -0.426 37.292 38.000 -0.469 0.000 1.105 1078 I HN 0.487 nan 8.210 nan 0.000 0.445 1079 Y N 2.880 123.209 120.300 0.048 0.000 2.775 1079 Y HA 0.603 5.153 4.550 -0.000 0.000 0.349 1079 Y C 1.617 177.546 175.900 0.049 0.000 1.094 1079 Y CA -0.269 57.844 58.100 0.021 0.000 1.467 1079 Y CB -0.481 37.960 38.460 -0.032 0.000 1.272 1079 Y HN 0.390 nan 8.280 nan 0.000 0.515 1080 G N -0.317 108.554 108.800 0.117 0.000 4.165 1080 G HA2 -0.297 3.663 3.960 0.000 0.000 0.211 1080 G HA3 -0.297 3.663 3.960 0.000 0.000 0.211 1080 G C 1.130 176.048 174.900 0.030 0.000 1.469 1080 G CA 0.687 45.828 45.100 0.069 0.000 0.964 1080 G HN 0.324 nan 8.290 nan 0.000 0.613 1081 E N -0.788 119.459 120.200 0.078 0.000 3.823 1081 E HA 0.248 4.598 4.350 0.000 0.000 0.225 1081 E C 0.395 177.058 176.600 0.105 0.000 1.257 1081 E CA 0.581 57.010 56.400 0.048 0.000 1.684 1081 E CB 0.603 30.314 29.700 0.019 0.000 1.550 1081 E HN 0.424 nan 8.360 nan 0.000 0.709 1082 K N 0.317 120.810 120.400 0.154 0.000 2.439 1082 K HA 0.557 4.877 4.320 0.000 0.000 0.260 1082 K C -0.566 176.231 176.600 0.329 0.000 1.032 1082 K CA -0.766 55.631 56.287 0.183 0.000 0.882 1082 K CB 2.004 34.543 32.500 0.065 0.000 1.420 1082 K HN 0.073 nan 8.250 nan 0.000 0.455 1083 F N -1.281 118.725 119.950 0.095 0.000 2.668 1083 F HA 0.438 4.965 4.527 0.000 0.000 0.309 1083 F C 0.064 175.880 175.800 0.028 0.000 1.117 1083 F CA -1.160 56.877 58.000 0.062 0.000 0.951 1083 F CB 0.883 39.940 39.000 0.095 0.000 1.323 1083 F HN 0.390 nan 8.300 nan 0.000 0.451 1084 E N 0.568 120.881 120.200 0.188 0.000 2.416 1084 E HA 0.077 4.427 4.350 0.000 0.000 0.254 1084 E C -1.091 175.511 176.600 0.004 0.000 1.241 1084 E CA -0.226 56.209 56.400 0.058 0.000 0.969 1084 E CB 0.239 29.980 29.700 0.069 0.000 0.999 1084 E HN 0.623 nan 8.360 nan 0.000 0.481 1085 D N 1.238 121.620 120.400 -0.031 0.000 2.336 1085 D HA 0.020 4.660 4.640 0.000 0.000 0.249 1085 D C 0.830 177.045 176.300 -0.142 0.000 1.213 1085 D CA 0.026 53.955 54.000 -0.118 0.000 0.870 1085 D CB 1.172 41.936 40.800 -0.061 0.000 1.076 1085 D HN 0.578 nan 8.370 nan 0.000 0.483 1086 E N 3.282 123.419 120.200 -0.105 0.000 2.033 1086 E HA -0.250 4.100 4.350 0.000 0.000 0.199 1086 E C 0.175 176.658 176.600 -0.195 0.000 1.011 1086 E CA 1.657 58.010 56.400 -0.078 0.000 0.815 1086 E CB 0.292 29.985 29.700 -0.010 0.000 0.755 1086 E HN 0.754 nan 8.360 nan 0.000 0.451 1087 N N -4.278 114.176 118.700 -0.409 0.000 3.373 1087 N HA 0.142 4.882 4.740 0.000 0.000 0.275 1087 N C -1.119 173.904 175.510 -0.812 0.000 1.489 1087 N CA -0.614 52.166 53.050 -0.450 0.000 0.872 1087 N CB -0.050 38.349 38.487 -0.146 0.000 1.555 1087 N HN -0.040 nan 8.380 nan 0.000 0.500 1088 F N -0.563 119.421 119.950 0.056 0.000 2.815 1088 F HA 0.530 5.057 4.527 0.000 0.000 0.323 1088 F C 1.034 176.863 175.800 0.047 0.000 1.151 1088 F CA -0.667 57.372 58.000 0.065 0.000 1.191 1088 F CB -0.069 38.975 39.000 0.074 0.000 1.069 1088 F HN 0.399 nan 8.300 nan 0.000 0.514 1089 I N 0.052 120.681 120.570 0.099 0.000 2.151 1089 I HA -0.246 3.925 4.170 0.000 0.000 0.243 1089 I C 0.870 177.011 176.117 0.040 0.000 1.080 1089 I CA 1.417 62.752 61.300 0.058 0.000 1.339 1089 I CB -0.199 37.807 38.000 0.010 0.000 1.039 1089 I HN -0.033 nan 8.210 nan 0.000 0.409 1090 L N 1.459 122.694 121.223 0.020 0.000 2.305 1090 L HA 0.259 4.599 4.340 0.000 0.000 0.281 1090 L C -0.216 176.661 176.870 0.011 0.000 1.085 1090 L CA -0.180 54.647 54.840 -0.023 0.000 0.813 1090 L CB 0.811 42.827 42.059 -0.072 0.000 1.157 1090 L HN 0.064 nan 8.230 nan 0.000 0.436 1091 K N 1.273 121.675 120.400 0.004 0.000 2.207 1091 K HA 0.364 4.684 4.320 0.000 0.000 0.255 1091 K C -0.718 175.887 176.600 0.008 0.000 0.941 1091 K CA -0.968 55.359 56.287 0.067 0.000 0.825 1091 K CB 1.245 33.808 32.500 0.106 0.000 1.119 1091 K HN 0.383 nan 8.250 nan 0.000 0.430 1092 H N 1.479 120.561 119.070 0.021 0.000 4.802 1092 H HA -0.067 4.489 4.556 0.000 0.000 0.176 1092 H C 0.984 176.298 175.328 -0.022 0.000 1.170 1092 H CA 0.256 56.294 56.048 -0.016 0.000 1.431 1092 H CB -1.173 28.561 29.762 -0.046 0.000 1.667 1092 H HN 0.680 nan 8.280 nan 0.000 0.880 1093 T N -1.672 112.915 114.554 0.054 0.000 2.929 1093 T HA 0.098 4.448 4.350 0.000 0.000 0.271 1093 T C 1.211 175.936 174.700 0.042 0.000 1.085 1093 T CA 0.596 62.721 62.100 0.041 0.000 1.125 1093 T CB 0.227 69.103 68.868 0.014 0.000 0.874 1093 T HN 0.652 nan 8.240 nan 0.000 0.494 1094 G N 1.055 109.880 108.800 0.041 0.000 2.321 1094 G HA2 0.459 4.419 3.960 0.000 0.000 0.296 1094 G HA3 0.459 4.419 3.960 0.000 0.000 0.296 1094 G C -3.385 171.537 174.900 0.036 0.000 1.287 1094 G CA -1.040 44.085 45.100 0.042 0.000 0.846 1094 G HN 0.043 nan 8.290 nan 0.000 0.508 1095 P HA 0.383 nan 4.420 nan 0.000 0.271 1095 P C 0.890 178.196 177.300 0.011 0.000 1.220 1095 P CA 1.552 64.671 63.100 0.031 0.000 0.768 1095 P CB 1.245 32.965 31.700 0.034 0.000 0.848 1096 G N 3.165 111.968 108.800 0.004 0.000 2.352 1096 G HA2 -0.185 3.775 3.960 0.000 0.000 0.204 1096 G HA3 -0.185 3.775 3.960 0.000 0.000 0.204 1096 G C 0.162 175.035 174.900 -0.044 0.000 1.004 1096 G CA -0.520 44.575 45.100 -0.009 0.000 0.648 1096 G HN 0.461 nan 8.290 nan 0.000 0.491 1097 I N 2.325 122.858 120.570 -0.063 0.000 2.845 1097 I HA 0.148 4.319 4.170 0.000 0.000 0.290 1097 I C 0.587 176.529 176.117 -0.290 0.000 1.202 1097 I CA -0.010 61.202 61.300 -0.147 0.000 1.406 1097 I CB 0.395 38.327 38.000 -0.113 0.000 1.383 1097 I HN 0.297 nan 8.210 nan 0.000 0.549 1098 L N 7.720 128.658 121.223 -0.473 0.000 2.260 1098 L HA 0.419 4.760 4.340 0.000 0.000 0.289 1098 L C 0.087 176.442 176.870 -0.858 0.000 1.057 1098 L CA 0.756 55.148 54.840 -0.747 0.000 0.811 1098 L CB 1.226 42.599 42.059 -1.142 0.000 1.184 1098 L HN 0.611 nan 8.230 nan 0.000 0.429 1102 N N 0.764 119.672 118.700 0.348 0.000 2.347 1102 N HA 0.679 5.420 4.740 0.000 0.000 0.253 1102 N C 0.068 175.649 175.510 0.119 0.000 1.274 1102 N CA 0.090 53.227 53.050 0.145 0.000 0.941 1102 N CB 0.966 39.483 38.487 0.049 0.000 1.200 1102 N HN 0.974 nan 8.380 nan 0.000 0.514 1103 A N -0.454 122.394 122.820 0.048 0.000 3.030 1103 A HA 0.699 5.020 4.320 0.000 0.000 0.335 1103 A C 0.317 177.907 177.584 0.009 0.000 1.089 1103 A CA -0.240 51.818 52.037 0.035 0.000 0.807 1103 A CB -0.936 18.077 19.000 0.022 0.000 1.099 1103 A HN 1.461 nan 8.150 nan 0.000 0.474 1104 G N 2.327 111.126 108.800 -0.001 0.000 3.153 1104 G HA2 -0.006 3.955 3.960 0.000 0.000 0.686 1104 G HA3 -0.006 3.955 3.960 0.000 0.000 0.686 1104 G C -2.578 172.313 174.900 -0.015 0.000 0.995 1104 G CA -0.735 44.358 45.100 -0.012 0.000 0.783 1104 G HN 0.524 nan 8.290 nan 0.000 0.551 1105 P HA -0.063 nan 4.420 nan 0.000 0.265 1105 P C 0.866 178.173 177.300 0.011 0.000 1.151 1105 P CA 1.335 64.442 63.100 0.013 0.000 0.755 1105 P CB 0.055 31.768 31.700 0.022 0.000 0.756 1106 N N -0.645 118.063 118.700 0.012 0.000 2.754 1106 N HA -0.168 4.572 4.740 0.000 0.000 0.248 1106 N C -0.320 175.165 175.510 -0.042 0.000 1.093 1106 N CA 0.956 53.998 53.050 -0.013 0.000 0.699 1106 N CB -1.510 36.988 38.487 0.019 0.000 1.016 1106 N HN 0.611 nan 8.380 nan 0.000 0.552 1107 T N -3.055 111.456 114.554 -0.072 0.000 3.533 1107 T HA 0.157 4.507 4.350 0.000 0.000 0.275 1107 T C -0.346 174.281 174.700 -0.122 0.000 1.000 1107 T CA -0.661 61.398 62.100 -0.068 0.000 1.015 1107 T CB 0.061 68.913 68.868 -0.028 0.000 1.153 1107 T HN 0.058 nan 8.240 nan 0.000 0.504 1108 N N 1.132 119.651 118.700 -0.302 0.000 2.430 1108 N HA 0.412 5.153 4.740 0.000 0.000 0.265 1108 N C 0.674 176.015 175.510 -0.283 0.000 1.100 1108 N CA 0.028 52.821 53.050 -0.427 0.000 0.961 1108 N CB 1.868 39.758 38.487 -0.995 0.000 1.075 1108 N HN 0.609 nan 8.380 nan 0.000 0.478 1109 G N 0.776 109.554 108.800 -0.036 0.000 2.887 1109 G HA2 0.010 3.970 3.960 0.000 0.000 0.210 1109 G HA3 0.010 3.970 3.960 0.000 0.000 0.210 1109 G C 0.689 175.726 174.900 0.228 0.000 1.964 1109 G CA -0.102 45.065 45.100 0.111 0.000 0.738 1109 G HN 0.513 nan 8.290 nan 0.000 0.790 1110 S N -0.736 115.092 115.700 0.213 0.000 2.603 1110 S HA 0.296 4.766 4.470 0.000 0.000 0.232 1110 S C 0.536 175.425 174.600 0.481 0.000 1.016 1110 S CA -0.209 58.253 58.200 0.435 0.000 0.976 1110 S CB 0.275 63.754 63.200 0.466 0.000 0.921 1110 S HN 0.387 nan 8.310 nan 0.000 0.516 1111 Q N 1.428 121.373 119.800 0.242 0.000 2.286 1111 Q HA 0.549 4.889 4.340 0.000 0.000 0.257 1111 Q C -0.891 175.247 176.000 0.231 0.000 0.941 1111 Q CA -0.410 55.471 55.803 0.130 0.000 0.912 1111 Q CB 0.762 29.539 28.738 0.066 0.000 1.192 1111 Q HN 0.653 nan 8.270 nan 0.000 0.410 1112 F N 0.546 120.620 119.950 0.208 0.000 2.650 1112 F HA 0.818 5.345 4.527 0.000 0.000 0.320 1112 F C -1.276 174.658 175.800 0.224 0.000 1.091 1112 F CA -1.818 56.300 58.000 0.197 0.000 0.962 1112 F CB 1.092 40.192 39.000 0.166 0.000 1.363 1112 F HN 0.390 nan 8.300 nan 0.000 0.482 1113 F N -0.045 120.040 119.950 0.225 0.000 2.601 1113 F HA 0.826 5.353 4.527 0.000 0.000 0.309 1113 F C -1.859 174.029 175.800 0.147 0.000 1.089 1113 F CA -1.851 56.210 58.000 0.101 0.000 0.940 1113 F CB 1.363 40.297 39.000 -0.110 0.000 1.273 1113 F HN 0.481 nan 8.300 nan 0.000 0.450 1114 I N 2.842 123.579 120.570 0.277 0.000 2.354 1114 I HA 0.361 4.531 4.170 0.000 0.000 0.292 1114 I C -0.507 175.681 176.117 0.117 0.000 0.989 1114 I CA -0.706 60.673 61.300 0.132 0.000 1.188 1114 I CB 1.401 39.550 38.000 0.249 0.000 1.342 1114 I HN 0.704 nan 8.210 nan 0.000 0.457 1115 C N 3.563 122.893 119.300 0.051 0.000 2.601 1115 C HA 0.287 4.747 4.460 0.000 0.000 0.409 1115 C C 1.544 176.565 174.990 0.052 0.000 1.293 1115 C CA -0.198 58.860 59.018 0.067 0.000 2.101 1115 C CB 0.344 28.125 27.740 0.069 0.000 2.639 1115 C HN 0.874 nan 8.230 nan 0.000 0.592 1116 T N -1.103 113.489 114.554 0.062 0.000 3.296 1116 T HA 0.602 4.953 4.350 0.000 0.000 0.285 1116 T C -0.262 174.491 174.700 0.089 0.000 1.014 1116 T CA 0.333 62.470 62.100 0.061 0.000 0.920 1116 T CB -0.066 68.834 68.868 0.053 0.000 1.143 1116 T HN 1.366 nan 8.240 nan 0.000 0.522 1117 A N 0.787 123.669 122.820 0.103 0.000 2.517 1117 A HA 0.547 4.867 4.320 0.000 0.000 0.296 1117 A C -1.185 176.468 177.584 0.114 0.000 0.983 1117 A CA -1.157 50.955 52.037 0.124 0.000 0.634 1117 A CB 0.528 19.638 19.000 0.184 0.000 1.341 1117 A HN 0.306 nan 8.150 nan 0.000 0.438 1118 K N 1.230 121.697 120.400 0.113 0.000 2.402 1118 K HA 0.338 4.658 4.320 0.000 0.000 0.285 1118 K C 0.048 176.670 176.600 0.035 0.000 1.054 1118 K CA 1.073 57.410 56.287 0.084 0.000 1.001 1118 K CB 0.075 32.637 32.500 0.103 0.000 0.946 1118 K HN 0.882 nan 8.250 nan 0.000 0.473 1119 T N 1.807 116.265 114.554 -0.160 0.000 3.466 1119 T HA 0.100 4.450 4.350 0.000 0.000 0.297 1119 T C 0.827 175.062 174.700 -0.775 0.000 1.640 1119 T CA -0.816 60.796 62.100 -0.813 0.000 1.631 1119 T CB 0.638 69.089 68.868 -0.694 0.000 0.928 1119 T HN 0.679 nan 8.240 nan 0.000 0.688 1120 E N 1.839 121.853 120.200 -0.311 0.000 2.153 1120 E HA -0.206 4.145 4.350 0.000 0.000 0.194 1120 E C 1.537 178.103 176.600 -0.058 0.000 0.988 1120 E CA 1.174 57.533 56.400 -0.068 0.000 0.811 1120 E CB -0.940 28.826 29.700 0.110 0.000 0.746 1120 E HN 0.952 nan 8.360 nan 0.000 0.466 1121 W N 1.616 122.925 121.300 0.014 0.000 2.389 1121 W HA 0.002 4.662 4.660 0.000 0.000 0.267 1121 W C 1.668 178.178 176.519 -0.015 0.000 1.219 1121 W CA 0.418 57.760 57.345 -0.004 0.000 1.189 1121 W CB -0.723 28.727 29.460 -0.016 0.000 1.129 1121 W HN -0.084 nan 8.180 nan 0.000 0.581 1122 L N 0.976 121.915 121.223 -0.473 0.000 2.509 1122 L HA 0.049 4.389 4.340 0.000 0.000 0.222 1122 L C 0.433 177.180 176.870 -0.204 0.000 1.123 1122 L CA 0.172 54.781 54.840 -0.385 0.000 0.856 1122 L CB -0.851 40.704 42.059 -0.840 0.000 0.985 1122 L HN -0.196 nan 8.230 nan 0.000 0.456 1123 D N 1.540 121.890 120.400 -0.082 0.000 2.412 1123 D HA 0.215 4.856 4.640 0.000 0.000 0.257 1123 D C 1.237 177.573 176.300 0.060 0.000 1.217 1123 D CA 1.317 55.423 54.000 0.176 0.000 0.897 1123 D CB 1.160 42.060 40.800 0.167 0.000 1.132 1123 D HN 0.315 nan 8.370 nan 0.000 0.493 1124 G N 2.687 111.501 108.800 0.023 0.000 2.213 1124 G HA2 -0.319 3.642 3.960 0.000 0.000 0.226 1124 G HA3 -0.319 3.642 3.960 0.000 0.000 0.226 1124 G C 1.069 175.419 174.900 -0.917 0.000 0.992 1124 G CA 0.213 45.023 45.100 -0.483 0.000 0.632 1124 G HN 0.503 nan 8.290 nan 0.000 0.511 1125 K N -0.544 119.656 120.400 -0.334 0.000 2.399 1125 K HA 0.238 4.558 4.320 0.000 0.000 0.196 1125 K C 0.241 176.776 176.600 -0.108 0.000 1.117 1125 K CA 0.035 56.158 56.287 -0.273 0.000 0.965 1125 K CB 0.499 32.910 32.500 -0.148 0.000 0.983 1125 K HN 0.458 nan 8.250 nan 0.000 0.531 1126 H N 0.728 120.033 119.070 0.393 0.000 2.547 1126 H HA 0.213 4.769 4.556 0.000 0.000 0.342 1126 H C -0.850 174.839 175.328 0.601 0.000 1.048 1126 H CA -0.735 55.638 56.048 0.542 0.000 1.204 1126 H CB 1.951 32.095 29.762 0.637 0.000 1.493 1126 H HN -0.226 nan 8.280 nan 0.000 0.511 1127 V N 5.168 125.361 119.914 0.465 0.000 2.403 1127 V HA -0.033 4.087 4.120 0.000 0.000 0.265 1127 V C 0.664 176.880 176.094 0.203 0.000 1.034 1127 V CA -0.209 62.197 62.300 0.176 0.000 1.036 1127 V CB 0.044 31.835 31.823 -0.053 0.000 1.032 1127 V HN 0.408 nan 8.190 nan 0.000 0.478 1128 V N 7.213 127.187 119.914 0.100 0.000 2.614 1128 V HA 0.239 4.359 4.120 0.000 0.000 0.291 1128 V C 0.559 176.782 176.094 0.214 0.000 1.049 1128 V CA 0.227 62.521 62.300 -0.011 0.000 1.038 1128 V CB 0.635 32.320 31.823 -0.229 0.000 0.980 1128 V HN 0.940 nan 8.190 nan 0.000 0.481 1129 F N 1.308 121.214 119.950 -0.074 0.000 3.031 1129 F HA 0.756 5.283 4.527 0.001 0.000 0.365 1129 F C 0.341 176.012 175.800 -0.215 0.000 1.128 1129 F CA -0.085 57.924 58.000 0.014 0.000 1.068 1129 F CB -0.068 38.891 39.000 -0.068 0.000 1.280 1129 F HN 0.611 nan 8.300 nan 0.000 0.529 1130 G N 0.637 108.802 108.800 -1.058 0.000 2.600 1130 G HA2 0.556 4.516 3.960 0.000 0.000 0.293 1130 G HA3 0.556 4.516 3.960 0.000 0.000 0.293 1130 G C -2.237 172.145 174.900 -0.863 0.000 1.408 1130 G CA -1.017 43.236 45.100 -1.411 0.000 0.782 1130 G HN 0.269 nan 8.290 nan 0.000 0.482 1131 K N -0.063 119.955 120.400 -0.636 0.000 2.557 1131 K HA 0.484 4.804 4.320 0.000 0.000 0.257 1131 K C -0.738 175.821 176.600 -0.069 0.000 0.933 1131 K CA -0.675 55.483 56.287 -0.216 0.000 0.820 1131 K CB 2.594 35.092 32.500 -0.004 0.000 1.330 1131 K HN 0.423 nan 8.250 nan 0.000 0.432 1132 V N 5.153 125.072 119.914 0.009 0.000 2.644 1132 V HA -0.076 4.045 4.120 0.000 0.000 0.305 1132 V C 1.047 177.055 176.094 -0.143 0.000 1.053 1132 V CA 0.875 63.094 62.300 -0.135 0.000 1.186 1132 V CB 0.881 32.622 31.823 -0.137 0.000 0.895 1132 V HN 0.829 nan 8.190 nan 0.000 0.490 1133 K N 2.866 123.146 120.400 -0.199 0.000 2.172 1133 K HA 0.220 4.540 4.320 0.000 0.000 0.203 1133 K C 0.485 177.012 176.600 -0.123 0.000 1.040 1133 K CA 0.429 56.642 56.287 -0.123 0.000 0.974 1133 K CB 0.451 32.887 32.500 -0.106 0.000 0.857 1133 K HN 0.695 nan 8.250 nan 0.000 0.464 1134 E N -0.982 119.117 120.200 -0.169 0.000 2.317 1134 E HA 0.439 4.789 4.350 0.000 0.000 0.270 1134 E C -0.920 175.581 176.600 -0.166 0.000 0.885 1134 E CA -0.356 55.963 56.400 -0.135 0.000 0.760 1134 E CB 2.170 31.803 29.700 -0.112 0.000 1.227 1134 E HN 0.307 nan 8.360 nan 0.000 0.434 1138 I N 1.553 122.099 120.570 -0.041 0.000 2.480 1138 I HA 0.107 4.278 4.170 0.000 0.000 0.251 1138 I C 2.337 178.428 176.117 -0.044 0.000 1.124 1138 I CA 0.657 61.940 61.300 -0.028 0.000 1.444 1138 I CB -0.896 37.096 38.000 -0.015 0.000 1.098 1138 I HN -0.046 nan 8.210 nan 0.000 0.428 1139 V N 0.810 120.692 119.914 -0.053 0.000 2.626 1139 V HA -0.192 3.928 4.120 0.000 0.000 0.252 1139 V C 2.405 178.453 176.094 -0.077 0.000 1.067 1139 V CA 1.350 63.611 62.300 -0.065 0.000 1.081 1139 V CB -0.643 31.161 31.823 -0.032 0.000 0.686 1139 V HN 0.403 nan 8.190 nan 0.000 0.468 1140 E N 0.238 120.396 120.200 -0.070 0.000 2.072 1140 E HA 0.010 4.360 4.350 0.000 0.000 0.190 1140 E C 1.479 177.993 176.600 -0.144 0.000 0.982 1140 E CA 0.754 57.104 56.400 -0.083 0.000 0.803 1140 E CB -0.124 29.539 29.700 -0.063 0.000 0.755 1140 E HN 0.647 nan 8.360 nan 0.000 0.453 1144 R N 0.176 120.470 120.500 -0.343 0.000 2.200 1144 R HA -0.064 4.276 4.340 0.000 0.000 0.234 1144 R C 0.773 176.919 176.300 -0.257 0.000 1.127 1144 R CA 1.482 57.366 56.100 -0.360 0.000 0.989 1144 R CB -0.228 29.756 30.300 -0.526 0.000 0.869 1144 R HN 0.090 nan 8.270 nan 0.000 0.459 1145 F N -0.026 119.932 119.950 0.014 0.000 2.696 1145 F HA 0.269 4.796 4.527 0.000 0.000 0.296 1145 F C 1.383 177.201 175.800 0.030 0.000 1.181 1145 F CA -0.553 57.459 58.000 0.020 0.000 1.411 1145 F CB -0.325 38.685 39.000 0.016 0.000 1.014 1145 F HN -0.062 nan 8.300 nan 0.000 0.512 1146 G N -0.510 108.375 108.800 0.141 0.000 2.828 1146 G HA2 0.632 4.593 3.960 0.000 0.000 0.244 1146 G HA3 0.632 4.593 3.960 0.000 0.000 0.244 1146 G C -0.322 174.638 174.900 0.100 0.000 1.365 1146 G CA 0.140 45.310 45.100 0.118 0.000 1.041 1146 G HN 0.266 nan 8.290 nan 0.000 0.560 1147 S N -2.312 113.442 115.700 0.090 0.000 3.287 1147 S HA 0.448 4.918 4.470 0.000 0.000 0.324 1147 S C 0.776 175.420 174.600 0.073 0.000 1.205 1147 S CA -0.528 57.717 58.200 0.075 0.000 1.020 1147 S CB 1.600 64.844 63.200 0.072 0.000 1.398 1147 S HN 0.412 nan 8.310 nan 0.000 0.679 1148 R N 0.775 121.311 120.500 0.060 0.000 2.146 1148 R HA 0.271 4.611 4.340 0.000 0.000 0.206 1148 R C 1.311 177.645 176.300 0.056 0.000 1.049 1148 R CA 1.172 57.303 56.100 0.052 0.000 1.029 1148 R CB -0.247 30.071 30.300 0.030 0.000 0.949 1148 R HN 0.817 nan 8.270 nan 0.000 0.471 1149 N N -1.201 117.532 118.700 0.055 0.000 2.398 1149 N HA 0.120 4.860 4.740 0.000 0.000 0.188 1149 N C 0.817 176.374 175.510 0.079 0.000 1.122 1149 N CA 0.790 53.873 53.050 0.055 0.000 0.866 1149 N CB 1.093 39.604 38.487 0.041 0.000 0.970 1149 N HN 0.231 nan 8.380 nan 0.000 0.462 1150 G N -0.241 108.616 108.800 0.094 0.000 2.238 1150 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 1150 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 1150 G C -0.077 174.890 174.900 0.112 0.000 0.996 1150 G CA -0.068 45.100 45.100 0.114 0.000 0.632 1150 G HN 0.534 nan 8.290 nan 0.000 0.503 1151 K N 2.527 122.984 120.400 0.094 0.000 2.472 1151 K HA 0.307 4.628 4.320 0.000 0.000 0.280 1151 K C 0.728 177.389 176.600 0.101 0.000 1.028 1151 K CA 0.847 57.189 56.287 0.091 0.000 1.045 1151 K CB 0.006 32.547 32.500 0.070 0.000 0.902 1151 K HN 0.399 nan 8.250 nan 0.000 0.478 1152 T N 1.339 115.959 114.554 0.111 0.000 2.761 1152 T HA 0.013 4.363 4.350 0.000 0.000 0.296 1152 T C 1.175 175.936 174.700 0.103 0.000 0.934 1152 T CA -0.594 61.580 62.100 0.124 0.000 1.091 1152 T CB 1.576 70.525 68.868 0.135 0.000 0.896 1152 T HN 0.557 nan 8.240 nan 0.000 0.515 1153 S N 2.690 118.466 115.700 0.127 0.000 2.442 1153 S HA -0.003 4.467 4.470 0.000 0.000 0.236 1153 S C 0.472 175.097 174.600 0.041 0.000 1.007 1153 S CA 0.776 59.038 58.200 0.104 0.000 0.965 1153 S CB -0.393 62.910 63.200 0.173 0.000 0.773 1153 S HN 0.776 nan 8.310 nan 0.000 0.504 1154 K N -0.139 120.275 120.400 0.023 0.000 2.579 1154 K HA 0.275 4.595 4.320 0.000 0.000 0.284 1154 K C -1.669 174.920 176.600 -0.017 0.000 0.990 1154 K CA -0.938 55.306 56.287 -0.072 0.000 0.880 1154 K CB 1.080 33.401 32.500 -0.299 0.000 1.488 1154 K HN -0.168 nan 8.250 nan 0.000 0.425 1155 K N 2.558 122.940 120.400 -0.030 0.000 2.315 1155 K HA 0.179 4.499 4.320 0.000 0.000 0.291 1155 K C -0.624 176.000 176.600 0.040 0.000 1.074 1155 K CA -0.028 56.269 56.287 0.017 0.000 0.936 1155 K CB 0.011 32.511 32.500 -0.000 0.000 1.049 1155 K HN 0.387 nan 8.250 nan 0.000 0.471 1156 I N 4.580 125.221 120.570 0.118 0.000 2.353 1156 I HA 0.317 4.487 4.170 0.000 0.000 0.293 1156 I C -0.017 176.253 176.117 0.254 0.000 0.992 1156 I CA -0.346 61.061 61.300 0.179 0.000 1.268 1156 I CB 1.121 39.249 38.000 0.213 0.000 1.387 1156 I HN 0.641 nan 8.210 nan 0.000 0.478 1157 T N 6.118 120.807 114.554 0.225 0.000 2.883 1157 T HA 0.587 4.937 4.350 0.000 0.000 0.296 1157 T C 0.122 174.951 174.700 0.214 0.000 1.117 1157 T CA -0.499 61.722 62.100 0.202 0.000 1.006 1157 T CB 2.272 71.200 68.868 0.101 0.000 1.191 1157 T HN 0.271 nan 8.240 nan 0.000 0.508 1158 I N 2.324 122.965 120.570 0.119 0.000 2.257 1158 I HA 0.277 4.447 4.170 0.000 0.000 0.290 1158 I C 1.574 177.707 176.117 0.027 0.000 1.137 1158 I CA -0.559 60.758 61.300 0.028 0.000 1.255 1158 I CB 0.523 38.366 38.000 -0.263 0.000 1.485 1158 I HN 0.882 nan 8.210 nan 0.000 0.534 1159 A N 3.631 126.498 122.820 0.077 0.000 2.131 1159 A HA -0.140 4.180 4.320 0.000 0.000 0.220 1159 A C 0.629 178.249 177.584 0.060 0.000 1.158 1159 A CA 1.486 53.564 52.037 0.067 0.000 0.665 1159 A CB -0.238 18.811 19.000 0.081 0.000 0.795 1159 A HN 0.697 nan 8.150 nan 0.000 0.460 1160 D N -3.515 116.924 120.400 0.065 0.000 2.766 1160 D HA 0.404 5.045 4.640 0.000 0.000 0.244 1160 D C -1.383 174.921 176.300 0.007 0.000 1.198 1160 D CA 0.283 54.316 54.000 0.056 0.000 0.739 1160 D CB 1.069 41.945 40.800 0.126 0.000 1.379 1160 D HN 0.544 nan 8.370 nan 0.000 0.437 1161 C N 0.965 120.186 119.300 -0.131 0.000 3.239 1161 C HA 1.118 5.578 4.460 0.000 0.000 0.329 1161 C C 0.091 174.775 174.990 -0.510 0.000 1.252 1161 C CA 0.124 58.899 59.018 -0.406 0.000 1.323 1161 C CB 1.156 28.823 27.740 -0.122 0.000 1.663 1161 C HN 0.884 nan 8.230 nan 0.000 0.487 1162 G N 0.582 108.847 108.800 -0.893 0.000 2.428 1162 G HA2 0.537 4.498 3.960 0.000 0.000 0.304 1162 G HA3 0.537 4.498 3.960 0.000 0.000 0.304 1162 G C -2.392 172.426 174.900 -0.137 0.000 1.303 1162 G CA -0.449 44.431 45.100 -0.365 0.000 0.825 1162 G HN 1.068 nan 8.290 nan 0.000 0.484 1163 Q N -0.198 119.648 119.800 0.076 0.000 2.325 1163 Q HA 0.583 4.923 4.340 0.000 0.000 0.262 1163 Q C 0.056 176.177 176.000 0.202 0.000 0.968 1163 Q CA -0.608 55.277 55.803 0.137 0.000 0.877 1163 Q CB 1.397 30.170 28.738 0.059 0.000 1.253 1163 Q HN 0.421 nan 8.270 nan 0.000 0.448 1164 L N 2.536 123.892 121.223 0.221 0.000 2.616 1164 L HA 0.386 4.726 4.340 0.000 0.000 0.229 1164 L C 0.438 177.350 176.870 0.069 0.000 1.110 1164 L CA 0.345 55.264 54.840 0.131 0.000 0.884 1164 L CB 0.458 42.565 42.059 0.080 0.000 1.115 1164 L HN 0.703 nan 8.230 nan 0.000 0.481 1165 E N 0.000 120.243 120.200 0.071 0.000 2.725 1165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 1165 E CA 0.000 56.427 56.400 0.045 0.000 0.976 1165 E CB 0.000 29.721 29.700 0.035 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440