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 1awv_1_A DATA FIRST_RESID 1002 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK 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 0.000 176.119 176.094 0.041 0.000 1.182 1002 V CA 0.000 62.319 62.300 0.031 0.000 1.235 1002 V CB 0.000 31.841 31.823 0.030 0.000 1.184 1003 N N 3.704 122.436 118.700 0.055 0.000 2.447 1003 N HA 0.390 5.137 4.740 0.011 0.000 0.263 1003 N C -2.612 172.929 175.510 0.051 0.000 1.226 1003 N CA -0.569 52.524 53.050 0.070 0.000 0.906 1003 N CB 0.539 39.093 38.487 0.112 0.000 1.060 1003 N HN 0.454 nan 8.380 nan 0.000 0.468 1004 P HA 0.105 nan 4.420 nan 0.000 0.268 1004 P C -0.682 176.639 177.300 0.034 0.000 1.204 1004 P CA 0.213 63.339 63.100 0.042 0.000 0.768 1004 P CB 0.622 32.351 31.700 0.049 0.000 0.842 1005 T N 2.481 117.066 114.554 0.051 0.000 2.815 1005 T HA 0.494 4.851 4.350 0.011 0.000 0.289 1005 T C -0.054 174.716 174.700 0.116 0.000 1.000 1005 T CA -0.465 61.675 62.100 0.066 0.000 0.958 1005 T CB 0.636 69.540 68.868 0.059 0.000 0.944 1005 T HN 0.231 nan 8.240 nan 0.000 0.442 1006 V N 1.188 121.189 119.914 0.144 0.000 3.158 1006 V HA 1.039 5.166 4.120 0.011 0.000 0.315 1006 V C -1.031 175.212 176.094 0.249 0.000 1.148 1006 V CA -1.350 61.039 62.300 0.148 0.000 1.042 1006 V CB 1.775 33.654 31.823 0.093 0.000 1.101 1006 V HN 0.825 nan 8.190 nan 0.000 0.448 1007 F N -1.385 118.621 119.950 0.093 0.000 2.745 1007 F HA 0.928 5.462 4.527 0.013 0.000 0.316 1007 F C -2.121 173.810 175.800 0.217 0.000 1.155 1007 F CA -1.418 56.612 58.000 0.049 0.000 0.937 1007 F CB 1.622 40.627 39.000 0.009 0.000 1.361 1007 F HN 0.464 nan 8.300 nan 0.000 0.472 1008 F N 0.916 121.123 119.950 0.427 0.000 2.561 1008 F HA 0.369 4.905 4.527 0.015 0.000 0.313 1008 F C -0.821 175.190 175.800 0.351 0.000 1.126 1008 F CA -1.545 56.651 58.000 0.327 0.000 0.918 1008 F CB 1.888 41.125 39.000 0.395 0.000 1.199 1008 F HN 0.475 nan 8.300 nan 0.000 0.444 1009 D N 4.354 125.052 120.400 0.498 0.000 2.396 1009 D HA 0.275 4.922 4.640 0.011 0.000 0.225 1009 D C -0.078 176.354 176.300 0.221 0.000 1.121 1009 D CA -0.096 54.093 54.000 0.314 0.000 0.853 1009 D CB 1.476 42.441 40.800 0.276 0.000 1.043 1009 D HN 0.103 nan 8.370 nan 0.000 0.500 1010 I N 1.885 122.556 120.570 0.169 0.000 2.474 1010 I HA 0.338 4.515 4.170 0.011 0.000 0.287 1010 I C 0.671 176.814 176.117 0.044 0.000 1.048 1010 I CA -0.807 60.556 61.300 0.105 0.000 1.383 1010 I CB 0.786 38.813 38.000 0.044 0.000 1.412 1010 I HN 0.234 nan 8.210 nan 0.000 0.531 1011 A N 6.319 129.159 122.820 0.034 0.000 2.371 1011 A HA 0.694 5.021 4.320 0.011 0.000 0.311 1011 A C -0.832 176.731 177.584 -0.034 0.000 1.068 1011 A CA -0.504 51.536 52.037 0.005 0.000 0.744 1011 A CB 1.562 20.581 19.000 0.031 0.000 1.239 1011 A HN 0.378 nan 8.150 nan 0.000 0.435 1012 V N 3.189 123.057 119.914 -0.077 0.000 2.259 1012 V HA 0.355 4.482 4.120 0.011 0.000 0.267 1012 V C -0.345 175.732 176.094 -0.028 0.000 1.051 1012 V CA 0.001 62.225 62.300 -0.126 0.000 0.830 1012 V CB -0.097 31.546 31.823 -0.301 0.000 1.080 1012 V HN 1.007 nan 8.190 nan 0.000 0.467 1013 D N 3.868 124.274 120.400 0.011 0.000 3.091 1013 D HA -0.161 4.486 4.640 0.011 0.000 0.216 1013 D C 1.294 177.611 176.300 0.028 0.000 1.129 1013 D CA 1.854 55.875 54.000 0.036 0.000 0.913 1013 D CB -1.297 39.536 40.800 0.055 0.000 1.101 1013 D HN 1.109 nan 8.370 nan 0.000 0.426 1014 G N 0.204 109.018 108.800 0.023 0.000 2.279 1014 G HA2 -0.323 3.644 3.960 0.011 0.000 0.223 1014 G HA3 -0.323 3.644 3.960 0.011 0.000 0.223 1014 G C 0.110 175.022 174.900 0.019 0.000 1.015 1014 G CA 0.306 45.420 45.100 0.024 0.000 0.621 1014 G HN 0.543 nan 8.290 nan 0.000 0.506 1015 E N 3.299 123.506 120.200 0.013 0.000 2.217 1015 E HA 0.390 4.746 4.350 0.011 0.000 0.279 1015 E C -1.791 174.808 176.600 -0.001 0.000 1.068 1015 E CA -1.707 54.698 56.400 0.008 0.000 0.882 1015 E CB 0.833 30.539 29.700 0.009 0.000 1.039 1015 E HN 0.298 nan 8.360 nan 0.000 0.418 1016 P HA -0.094 nan 4.420 nan 0.000 0.267 1016 P C -0.224 177.070 177.300 -0.011 0.000 1.200 1016 P CA 0.074 63.178 63.100 0.007 0.000 0.772 1016 P CB 1.267 32.977 31.700 0.017 0.000 0.855 1017 L N 1.904 123.116 121.223 -0.018 0.000 2.586 1017 L HA 0.554 4.901 4.340 0.011 0.000 0.204 1017 L C 0.788 177.643 176.870 -0.025 0.000 1.053 1017 L CA 1.539 56.356 54.840 -0.038 0.000 0.856 1017 L CB -0.019 41.994 42.059 -0.078 0.000 1.192 1017 L HN 0.739 nan 8.230 nan 0.000 0.484 1018 G N -0.644 108.149 108.800 -0.011 0.000 2.313 1018 G HA2 0.266 4.233 3.960 0.011 0.000 0.296 1018 G HA3 0.266 4.233 3.960 0.011 0.000 0.296 1018 G C -1.734 173.176 174.900 0.016 0.000 1.356 1018 G CA -0.694 44.400 45.100 -0.010 0.000 0.833 1018 G HN 0.184 nan 8.290 nan 0.000 0.552 1019 R N -1.183 119.316 120.500 -0.002 0.000 2.643 1019 R HA 0.782 5.129 4.340 0.011 0.000 0.272 1019 R C -1.326 174.958 176.300 -0.027 0.000 0.995 1019 R CA -0.710 55.406 56.100 0.028 0.000 1.032 1019 R CB 1.905 32.175 30.300 -0.049 0.000 1.126 1019 R HN 0.973 nan 8.270 nan 0.000 0.505 1020 V N 3.432 123.339 119.914 -0.012 0.000 2.567 1020 V HA 0.395 4.522 4.120 0.011 0.000 0.298 1020 V C -1.167 174.670 176.094 -0.429 0.000 1.047 1020 V CA -0.303 61.848 62.300 -0.249 0.000 0.880 1020 V CB 1.825 33.480 31.823 -0.281 0.000 1.009 1020 V HN 0.980 nan 8.190 nan 0.000 0.429 1021 S N 6.409 121.839 115.700 -0.449 0.000 2.608 1021 S HA 0.898 5.374 4.470 0.011 0.000 0.291 1021 S C -0.889 173.342 174.600 -0.616 0.000 1.146 1021 S CA -0.542 57.455 58.200 -0.337 0.000 1.043 1021 S CB 1.654 64.792 63.200 -0.103 0.000 1.037 1021 S HN 0.590 nan 8.310 nan 0.000 0.520 1022 F N -0.125 119.731 119.950 -0.157 0.000 2.603 1022 F HA 0.560 5.094 4.527 0.011 0.000 0.317 1022 F C 0.159 175.812 175.800 -0.245 0.000 1.066 1022 F CA -0.904 56.934 58.000 -0.269 0.000 0.941 1022 F CB 1.821 40.555 39.000 -0.442 0.000 1.291 1022 F HN 0.715 nan 8.300 nan 0.000 0.472 1023 E N 2.588 122.714 120.200 -0.123 0.000 2.145 1023 E HA 0.489 4.846 4.350 0.011 0.000 0.270 1023 E C -1.627 174.674 176.600 -0.498 0.000 0.906 1023 E CA -0.483 55.807 56.400 -0.183 0.000 0.761 1023 E CB 1.005 30.662 29.700 -0.071 0.000 1.116 1023 E HN 0.603 nan 8.360 nan 0.000 0.408 1024 L N 4.851 125.874 121.223 -0.334 0.000 2.276 1024 L HA 0.306 4.653 4.340 0.011 0.000 0.286 1024 L C -0.355 176.403 176.870 -0.188 0.000 1.061 1024 L CA -0.830 53.779 54.840 -0.384 0.000 0.807 1024 L CB 0.451 42.447 42.059 -0.105 0.000 1.177 1024 L HN 0.630 nan 8.230 nan 0.000 0.429 1025 F N 2.274 122.209 119.950 -0.025 0.000 2.659 1025 F HA 0.185 4.720 4.527 0.013 0.000 0.360 1025 F C 1.461 177.279 175.800 0.031 0.000 1.218 1025 F CA -0.702 57.296 58.000 -0.003 0.000 1.317 1025 F CB -0.614 38.374 39.000 -0.020 0.000 1.697 1025 F HN 0.581 nan 8.300 nan 0.000 0.637 1026 A N 0.549 123.478 122.820 0.182 0.000 2.178 1026 A HA -0.189 4.138 4.320 0.011 0.000 0.218 1026 A C 2.028 179.673 177.584 0.102 0.000 1.157 1026 A CA 1.567 53.677 52.037 0.122 0.000 0.689 1026 A CB -0.558 18.494 19.000 0.087 0.000 0.787 1026 A HN 0.556 nan 8.150 nan 0.000 0.465 1027 D N -1.114 119.355 120.400 0.114 0.000 2.347 1027 D HA -0.059 4.588 4.640 0.011 0.000 0.213 1027 D C 1.344 177.675 176.300 0.051 0.000 0.985 1027 D CA 0.802 54.840 54.000 0.064 0.000 0.879 1027 D CB 0.016 40.841 40.800 0.042 0.000 0.919 1027 D HN 0.284 nan 8.370 nan 0.000 0.526 1028 K N 0.072 120.524 120.400 0.087 0.000 2.362 1028 K HA 0.155 4.482 4.320 0.011 0.000 0.203 1028 K C 0.726 177.373 176.600 0.079 0.000 1.198 1028 K CA 0.646 56.974 56.287 0.067 0.000 0.908 1028 K CB 1.200 33.735 32.500 0.059 0.000 1.236 1028 K HN 0.178 nan 8.250 nan 0.000 0.487 1029 V N 0.349 120.337 119.914 0.125 0.000 2.313 1029 V HA 0.323 4.450 4.120 0.011 0.000 0.262 1029 V C -2.449 173.702 176.094 0.096 0.000 1.011 1029 V CA -1.782 60.579 62.300 0.102 0.000 0.858 1029 V CB 1.259 33.163 31.823 0.136 0.000 1.104 1029 V HN -0.145 nan 8.190 nan 0.000 0.456 1030 P HA -0.168 nan 4.420 nan 0.000 0.212 1030 P C 1.697 179.015 177.300 0.031 0.000 1.178 1030 P CA 1.793 64.921 63.100 0.046 0.000 0.915 1030 P CB 0.282 31.994 31.700 0.020 0.000 0.788 1031 K N -0.963 119.427 120.400 -0.016 0.000 2.097 1031 K HA -0.116 4.211 4.320 0.011 0.000 0.206 1031 K C 1.750 178.321 176.600 -0.049 0.000 1.049 1031 K CA 1.832 58.072 56.287 -0.078 0.000 0.933 1031 K CB -0.512 31.851 32.500 -0.228 0.000 0.717 1031 K HN 0.081 nan 8.250 nan 0.000 0.442 1032 T N 0.445 115.012 114.554 0.021 0.000 2.812 1032 T HA -0.047 4.310 4.350 0.011 0.000 0.264 1032 T C 1.867 176.536 174.700 -0.052 0.000 1.042 1032 T CA 1.142 63.266 62.100 0.039 0.000 1.140 1032 T CB -0.182 68.681 68.868 -0.009 0.000 0.870 1032 T HN 0.375 nan 8.240 nan 0.000 0.445 1033 A N 1.675 124.554 122.820 0.097 0.000 1.855 1033 A HA -0.071 4.256 4.320 0.011 0.000 0.215 1033 A C 2.227 179.927 177.584 0.193 0.000 1.191 1033 A CA 1.851 54.031 52.037 0.239 0.000 0.613 1033 A CB -0.701 18.415 19.000 0.193 0.000 0.829 1033 A HN 0.430 nan 8.150 nan 0.000 0.442 1034 E N 0.991 121.259 120.200 0.113 0.000 2.086 1034 E HA -0.278 4.079 4.350 0.011 0.000 0.200 1034 E C 1.786 178.422 176.600 0.060 0.000 1.012 1034 E CA 2.072 58.520 56.400 0.081 0.000 0.812 1034 E CB -0.524 29.215 29.700 0.065 0.000 0.743 1034 E HN 0.640 nan 8.360 nan 0.000 0.453 1035 N N -0.705 118.030 118.700 0.058 0.000 2.036 1035 N HA -0.224 4.523 4.740 0.011 0.000 0.195 1035 N C 1.740 177.286 175.510 0.060 0.000 1.037 1035 N CA 1.858 54.896 53.050 -0.020 0.000 0.855 1035 N CB -0.766 37.730 38.487 0.016 0.000 1.033 1035 N HN 0.301 nan 8.380 nan 0.000 0.423 1036 F N 1.063 121.055 119.950 0.070 0.000 2.216 1036 F HA -0.016 4.520 4.527 0.015 0.000 0.300 1036 F C 2.585 178.446 175.800 0.102 0.000 1.085 1036 F CA 1.219 59.333 58.000 0.191 0.000 1.326 1036 F CB -0.228 38.995 39.000 0.371 0.000 1.027 1036 F HN 0.063 nan 8.300 nan 0.000 0.497 1037 R N 0.258 120.867 120.500 0.183 0.000 2.062 1037 R HA -0.063 4.284 4.340 0.011 0.000 0.229 1037 R C 2.149 178.399 176.300 -0.082 0.000 1.128 1037 R CA 1.201 57.337 56.100 0.061 0.000 0.960 1037 R CB -0.615 29.731 30.300 0.076 0.000 0.855 1037 R HN 0.281 nan 8.270 nan 0.000 0.432 1038 A N 0.640 123.390 122.820 -0.117 0.000 2.239 1038 A HA 0.013 4.340 4.320 0.011 0.000 0.209 1038 A C 1.713 179.103 177.584 -0.323 0.000 1.171 1038 A CA 0.523 52.436 52.037 -0.207 0.000 0.768 1038 A CB -0.005 18.868 19.000 -0.212 0.000 0.790 1038 A HN 0.275 nan 8.150 nan 0.000 0.478 1039 L N -1.391 119.623 121.223 -0.348 0.000 2.470 1039 L HA 0.118 4.465 4.340 0.011 0.000 0.219 1039 L C 1.869 178.407 176.870 -0.553 0.000 1.071 1039 L CA 1.190 55.691 54.840 -0.564 0.000 0.850 1039 L CB -0.510 41.125 42.059 -0.707 0.000 1.040 1039 L HN 0.306 nan 8.230 nan 0.000 0.475 1040 S N -0.728 114.787 115.700 -0.308 0.000 2.501 1040 S HA -0.066 4.411 4.470 0.011 0.000 0.220 1040 S C 1.857 176.364 174.600 -0.155 0.000 0.997 1040 S CA 1.141 59.289 58.200 -0.088 0.000 0.919 1040 S CB 0.153 63.304 63.200 -0.082 0.000 0.778 1040 S HN 0.597 nan 8.310 nan 0.000 0.523 1041 T N -1.760 112.673 114.554 -0.200 0.000 3.021 1041 T HA 0.407 4.764 4.350 0.011 0.000 0.245 1041 T C 1.685 176.259 174.700 -0.211 0.000 1.028 1041 T CA 1.097 63.090 62.100 -0.179 0.000 1.139 1041 T CB -0.170 68.611 68.868 -0.145 0.000 0.884 1041 T HN 0.519 nan 8.240 nan 0.000 0.457 1042 G N 2.216 110.838 108.800 -0.296 0.000 2.179 1042 G HA2 -0.263 3.704 3.960 0.011 0.000 0.220 1042 G HA3 -0.263 3.704 3.960 0.011 0.000 0.220 1042 G C 0.453 175.130 174.900 -0.371 0.000 0.990 1042 G CA 0.387 45.273 45.100 -0.357 0.000 0.646 1042 G HN 0.842 nan 8.290 nan 0.000 0.517 1043 E N 0.028 120.045 120.200 -0.306 0.000 2.452 1043 E HA 0.122 4.479 4.350 0.011 0.000 0.209 1043 E C 1.311 177.711 176.600 -0.333 0.000 1.228 1043 E CA 1.070 57.312 56.400 -0.264 0.000 0.968 1043 E CB -0.089 29.496 29.700 -0.191 0.000 0.947 1043 E HN 0.280 nan 8.360 nan 0.000 0.564 1044 K N -1.014 119.073 120.400 -0.522 0.000 2.585 1044 K HA 0.210 4.537 4.320 0.011 0.000 0.210 1044 K C 0.563 176.694 176.600 -0.782 0.000 1.294 1044 K CA 0.444 56.334 56.287 -0.662 0.000 1.025 1044 K CB 1.379 33.328 32.500 -0.919 0.000 1.076 1044 K HN 0.251 nan 8.250 nan 0.000 0.613 1045 G N 1.102 109.559 108.800 -0.573 0.000 2.141 1045 G HA2 -0.228 3.739 3.960 0.011 0.000 0.242 1045 G HA3 -0.228 3.739 3.960 0.011 0.000 0.242 1045 G C -0.204 174.581 174.900 -0.192 0.000 0.982 1045 G CA 0.447 45.372 45.100 -0.292 0.000 0.662 1045 G HN 0.291 nan 8.290 nan 0.000 0.527 1046 F N -2.641 117.113 119.950 -0.327 0.000 2.672 1046 F HA 0.747 5.278 4.527 0.006 0.000 0.311 1046 F C 0.217 175.490 175.800 -0.879 0.000 1.113 1046 F CA -0.714 56.946 58.000 -0.568 0.000 0.996 1046 F CB 0.797 39.492 39.000 -0.508 0.000 1.286 1046 F HN 0.945 nan 8.300 nan 0.000 0.441 1047 G N 0.847 109.089 108.800 -0.931 0.000 2.494 1047 G HA2 0.305 4.271 3.960 0.011 0.000 0.308 1047 G HA3 0.305 4.271 3.960 0.011 0.000 0.308 1047 G C -1.229 173.294 174.900 -0.629 0.000 1.263 1047 G CA -0.634 43.902 45.100 -0.940 0.000 0.840 1047 G HN 0.547 nan 8.290 nan 0.000 0.479 1048 Y N 0.414 120.568 120.300 -0.243 0.000 2.373 1048 Y HA 0.181 4.738 4.550 0.012 0.000 0.293 1048 Y C 1.933 177.728 175.900 -0.175 0.000 1.129 1048 Y CA 0.763 58.758 58.100 -0.175 0.000 1.226 1048 Y CB 0.023 38.290 38.460 -0.321 0.000 1.000 1048 Y HN 0.297 nan 8.280 nan 0.000 0.549 1049 K N 0.637 121.017 120.400 -0.033 0.000 2.402 1049 K HA 0.206 4.533 4.320 0.011 0.000 0.279 1049 K C 0.974 177.584 176.600 0.016 0.000 1.082 1049 K CA 1.052 57.328 56.287 -0.017 0.000 1.080 1049 K CB -0.385 32.098 32.500 -0.029 0.000 0.899 1049 K HN 0.532 nan 8.250 nan 0.000 0.469 1050 G N 2.305 111.133 108.800 0.047 0.000 2.339 1050 G HA2 -0.297 3.670 3.960 0.011 0.000 0.209 1050 G HA3 -0.297 3.670 3.960 0.011 0.000 0.209 1050 G C 0.088 175.070 174.900 0.137 0.000 1.015 1050 G CA 0.088 45.235 45.100 0.078 0.000 0.635 1050 G HN 0.837 nan 8.290 nan 0.000 0.499 1051 S N 0.410 116.223 115.700 0.187 0.000 2.596 1051 S HA 0.591 5.067 4.470 0.011 0.000 0.260 1051 S C 0.870 175.569 174.600 0.165 0.000 1.336 1051 S CA 0.435 58.804 58.200 0.282 0.000 0.993 1051 S CB 1.096 64.456 63.200 0.266 0.000 0.923 1051 S HN 1.741 nan 8.310 nan 0.000 0.567 1052 C N -0.934 118.486 119.300 0.199 0.000 2.871 1052 C HA 0.803 5.270 4.460 0.011 0.000 0.351 1052 C C -0.591 174.405 174.990 0.010 0.000 1.338 1052 C CA -1.234 57.876 59.018 0.154 0.000 1.686 1052 C CB -0.327 27.526 27.740 0.187 0.000 2.135 1052 C HN 0.755 nan 8.230 nan 0.000 0.476 1053 F N 1.755 121.749 119.950 0.074 0.000 2.318 1053 F HA 0.312 4.847 4.527 0.013 0.000 0.356 1053 F C 2.077 177.859 175.800 -0.029 0.000 1.109 1053 F CA -0.355 57.629 58.000 -0.026 0.000 1.234 1053 F CB -0.058 38.929 39.000 -0.021 0.000 1.545 1053 F HN 0.756 nan 8.300 nan 0.000 0.534 1054 H N 1.023 120.145 119.070 0.087 0.000 2.456 1054 H HA -0.005 4.559 4.556 0.013 0.000 0.296 1054 H C 0.554 175.936 175.328 0.089 0.000 1.079 1054 H CA 0.603 56.700 56.048 0.082 0.000 1.322 1054 H CB 0.242 30.030 29.762 0.043 0.000 1.388 1054 H HN 0.391 nan 8.280 nan 0.000 0.538 1055 R N 0.808 121.077 120.500 -0.385 0.000 2.422 1055 R HA 0.493 4.840 4.340 0.011 0.000 0.307 1055 R C -1.503 174.766 176.300 -0.051 0.000 1.004 1055 R CA -0.372 55.634 56.100 -0.156 0.000 0.882 1055 R CB 0.735 30.920 30.300 -0.193 0.000 1.164 1055 R HN 0.118 nan 8.270 nan 0.000 0.489 1056 I N 6.638 127.234 120.570 0.044 0.000 2.439 1056 I HA 0.345 4.521 4.170 0.011 0.000 0.283 1056 I C -0.445 175.729 176.117 0.095 0.000 1.023 1056 I CA -0.655 60.688 61.300 0.073 0.000 1.100 1056 I CB 1.945 40.001 38.000 0.093 0.000 1.238 1056 I HN 0.500 nan 8.210 nan 0.000 0.445 1057 I N 8.018 128.658 120.570 0.117 0.000 2.359 1057 I HA 0.327 4.503 4.170 0.011 0.000 0.284 1057 I C -2.353 173.874 176.117 0.185 0.000 1.018 1057 I CA -2.056 59.349 61.300 0.175 0.000 1.173 1057 I CB 1.333 39.510 38.000 0.296 0.000 1.326 1057 I HN 0.152 nan 8.210 nan 0.000 0.462 1058 P HA -0.008 nan 4.420 nan 0.000 0.261 1058 P C 0.975 178.370 177.300 0.159 0.000 1.183 1058 P CA 1.031 64.207 63.100 0.127 0.000 0.761 1058 P CB 0.615 32.371 31.700 0.093 0.000 0.785 1059 G N 2.171 111.067 108.800 0.161 0.000 2.284 1059 G HA2 -0.363 3.604 3.960 0.011 0.000 0.247 1059 G HA3 -0.363 3.604 3.960 0.011 0.000 0.247 1059 G C 0.601 175.683 174.900 0.304 0.000 1.012 1059 G CA 0.249 45.462 45.100 0.188 0.000 0.618 1059 G HN 0.490 nan 8.290 nan 0.000 0.521 1060 F N 1.318 121.342 119.950 0.123 0.000 2.394 1060 F HA 0.706 5.240 4.527 0.012 0.000 0.269 1060 F C 0.984 176.871 175.800 0.144 0.000 1.012 1060 F CA 1.759 59.852 58.000 0.154 0.000 1.138 1060 F CB 0.044 39.130 39.000 0.144 0.000 1.140 1060 F HN 0.487 nan 8.300 nan 0.000 0.623 1061 M N -1.355 118.157 119.600 -0.147 0.000 3.147 1061 M HA 0.435 4.922 4.480 0.011 0.000 0.276 1061 M C -1.873 174.397 176.300 -0.050 0.000 1.211 1061 M CA -1.260 53.931 55.300 -0.182 0.000 0.820 1061 M CB 1.679 34.049 32.600 -0.383 0.000 1.621 1061 M HN -0.124 nan 8.290 nan 0.000 0.507 1062 C N 1.154 120.488 119.300 0.057 0.000 2.340 1062 C HA 0.812 5.279 4.460 0.011 0.000 0.323 1062 C C -0.726 174.420 174.990 0.260 0.000 1.260 1062 C CA -0.371 58.728 59.018 0.135 0.000 1.464 1062 C CB 1.158 28.925 27.740 0.045 0.000 2.156 1062 C HN 0.842 nan 8.230 nan 0.000 0.476 1063 Q N 1.766 121.628 119.800 0.105 0.000 2.309 1063 Q HA 0.726 5.073 4.340 0.011 0.000 0.264 1063 Q C -0.072 175.612 176.000 -0.526 0.000 1.008 1063 Q CA -0.094 55.608 55.803 -0.169 0.000 0.853 1063 Q CB 1.991 30.575 28.738 -0.256 0.000 1.314 1063 Q HN 0.989 nan 8.270 nan 0.000 0.448 1064 G N -0.193 108.019 108.800 -0.979 0.000 2.815 1064 G HA2 0.572 4.538 3.960 0.011 0.000 0.305 1064 G HA3 0.572 4.538 3.960 0.011 0.000 0.305 1064 G C 0.103 174.517 174.900 -0.809 0.000 1.277 1064 G CA -0.088 44.366 45.100 -1.077 0.000 0.795 1064 G HN 1.125 nan 8.290 nan 0.000 0.528 1065 G N -0.838 107.777 108.800 -0.308 0.000 2.195 1065 G HA2 -0.203 3.764 3.960 0.011 0.000 0.224 1065 G HA3 -0.203 3.764 3.960 0.011 0.000 0.224 1065 G C 0.129 175.155 174.900 0.209 0.000 0.990 1065 G CA 0.659 45.980 45.100 0.369 0.000 0.639 1065 G HN 0.866 nan 8.290 nan 0.000 0.514 1066 D N 1.072 121.456 120.400 -0.026 0.000 2.483 1066 D HA 0.432 5.079 4.640 0.011 0.000 0.220 1066 D C 1.461 177.481 176.300 -0.467 0.000 1.173 1066 D CA -0.655 53.171 54.000 -0.291 0.000 0.964 1066 D CB -0.611 39.974 40.800 -0.358 0.000 1.046 1066 D HN 0.355 nan 8.370 nan 0.000 0.517 1067 F N 0.837 120.586 119.950 -0.335 0.000 2.765 1067 F HA 0.141 4.670 4.527 0.003 0.000 0.302 1067 F C 1.732 177.251 175.800 -0.468 0.000 1.111 1067 F CA 0.246 57.986 58.000 -0.434 0.000 1.359 1067 F CB -0.423 38.501 39.000 -0.127 0.000 1.097 1067 F HN 0.134 nan 8.300 nan 0.000 0.577 1068 T N -1.803 112.412 114.554 -0.565 0.000 3.044 1068 T HA 0.208 4.564 4.350 0.011 0.000 0.237 1068 T C 1.812 176.393 174.700 -0.198 0.000 1.001 1068 T CA 0.286 62.213 62.100 -0.289 0.000 1.160 1068 T CB -0.189 68.484 68.868 -0.325 0.000 0.889 1068 T HN 0.222 nan 8.240 nan 0.000 0.442 1069 R N -0.427 119.913 120.500 -0.268 0.000 2.282 1069 R HA 0.346 4.693 4.340 0.011 0.000 0.195 1069 R C 0.347 176.623 176.300 -0.040 0.000 0.909 1069 R CA 0.234 56.263 56.100 -0.118 0.000 1.039 1069 R CB -0.254 29.965 30.300 -0.135 0.000 1.015 1069 R HN 0.582 nan 8.270 nan 0.000 0.513 1070 H N -0.443 118.537 119.070 -0.149 0.000 3.056 1070 H HA -0.188 4.371 4.556 0.005 0.000 0.281 1070 H C 0.234 175.431 175.328 -0.220 0.000 1.097 1070 H CA 1.247 57.209 56.048 -0.143 0.000 1.182 1070 H CB -1.203 28.536 29.762 -0.038 0.000 1.312 1070 H HN 0.425 nan 8.280 nan 0.000 0.338 1071 N N -0.714 117.862 118.700 -0.207 0.000 2.197 1071 N HA 0.218 4.965 4.740 0.011 0.000 0.228 1071 N C 1.154 176.464 175.510 -0.334 0.000 1.212 1071 N CA 0.533 53.462 53.050 -0.200 0.000 0.883 1071 N CB 0.757 39.203 38.487 -0.069 0.000 1.107 1071 N HN 0.507 nan 8.380 nan 0.000 0.519 1072 G N -0.553 107.882 108.800 -0.609 0.000 2.130 1072 G HA2 -0.236 3.731 3.960 0.011 0.000 0.216 1072 G HA3 -0.236 3.731 3.960 0.011 0.000 0.216 1072 G C 0.368 175.154 174.900 -0.190 0.000 0.999 1072 G CA 0.565 45.414 45.100 -0.418 0.000 0.686 1072 G HN 0.382 nan 8.290 nan 0.000 0.515 1073 T N -1.133 113.300 114.554 -0.201 0.000 2.955 1073 T HA 0.490 4.847 4.350 0.011 0.000 0.251 1073 T C 1.459 176.066 174.700 -0.155 0.000 1.002 1073 T CA 1.215 63.234 62.100 -0.136 0.000 0.970 1073 T CB 0.910 69.714 68.868 -0.106 0.000 1.091 1073 T HN 1.066 nan 8.240 nan 0.000 0.495 1074 G N -0.221 108.447 108.800 -0.220 0.000 3.217 1074 G HA2 0.653 4.620 3.960 0.011 0.000 0.213 1074 G HA3 0.653 4.620 3.960 0.011 0.000 0.213 1074 G C -0.171 174.515 174.900 -0.356 0.000 1.294 1074 G CA -0.328 44.611 45.100 -0.268 0.000 0.987 1074 G HN 0.670 nan 8.290 nan 0.000 0.584 1075 G N -1.171 107.300 108.800 -0.549 0.000 2.587 1075 G HA2 0.486 4.453 3.960 0.011 0.000 0.686 1075 G HA3 0.486 4.453 3.960 0.011 0.000 0.686 1075 G C -0.733 173.867 174.900 -0.499 0.000 1.236 1075 G CA 0.025 44.636 45.100 -0.816 0.000 0.820 1075 G HN 1.402 nan 8.290 nan 0.000 0.645 1076 K N -1.229 118.916 120.400 -0.425 0.000 2.575 1076 K HA 0.822 5.149 4.320 0.011 0.000 0.279 1076 K C 0.241 176.922 176.600 0.134 0.000 0.969 1076 K CA -0.360 55.867 56.287 -0.100 0.000 0.868 1076 K CB 1.424 33.815 32.500 -0.182 0.000 1.457 1076 K HN 1.502 nan 8.250 nan 0.000 0.426 1077 S N 0.426 116.217 115.700 0.151 0.000 2.694 1077 S HA 0.310 4.787 4.470 0.011 0.000 0.278 1077 S C 1.397 176.002 174.600 0.007 0.000 1.152 1077 S CA -0.647 57.630 58.200 0.129 0.000 1.010 1077 S CB 0.093 63.437 63.200 0.241 0.000 1.104 1077 S HN 0.826 nan 8.310 nan 0.000 0.547 1078 I N -2.283 118.058 120.570 -0.382 0.000 3.428 1078 I HA 0.186 4.363 4.170 0.011 0.000 0.286 1078 I C -0.031 175.816 176.117 -0.451 0.000 1.287 1078 I CA 0.273 61.331 61.300 -0.403 0.000 1.396 1078 I CB -0.539 37.127 38.000 -0.556 0.000 1.062 1078 I HN 0.540 nan 8.210 nan 0.000 0.471 1079 Y N 2.295 122.609 120.300 0.023 0.000 2.756 1079 Y HA 0.680 5.239 4.550 0.014 0.000 0.300 1079 Y C 1.356 177.280 175.900 0.040 0.000 1.113 1079 Y CA -0.320 57.780 58.100 -0.000 0.000 1.291 1079 Y CB -0.359 38.059 38.460 -0.071 0.000 1.175 1079 Y HN 0.338 nan 8.280 nan 0.000 0.534 1080 G N 0.119 108.976 108.800 0.096 0.000 2.754 1080 G HA2 -0.259 3.708 3.960 0.011 0.000 0.241 1080 G HA3 -0.259 3.708 3.960 0.011 0.000 0.241 1080 G C 0.709 175.637 174.900 0.046 0.000 1.281 1080 G CA 0.235 45.370 45.100 0.060 0.000 0.971 1080 G HN 0.304 nan 8.290 nan 0.000 0.569 1081 E N 1.115 121.351 120.200 0.060 0.000 2.546 1081 E HA 0.206 4.563 4.350 0.011 0.000 0.307 1081 E C 1.202 177.874 176.600 0.120 0.000 0.688 1081 E CA 0.566 56.992 56.400 0.043 0.000 1.855 1081 E CB -0.128 29.585 29.700 0.022 0.000 1.494 1081 E HN 0.607 nan 8.360 nan 0.000 0.550 1082 K N 0.845 121.318 120.400 0.121 0.000 2.399 1082 K HA 0.341 4.668 4.320 0.011 0.000 0.247 1082 K C -0.421 176.356 176.600 0.295 0.000 1.036 1082 K CA -0.437 55.939 56.287 0.148 0.000 0.977 1082 K CB 0.791 33.310 32.500 0.031 0.000 1.272 1082 K HN 0.390 nan 8.250 nan 0.000 0.501 1083 F N -2.143 117.846 119.950 0.065 0.000 2.719 1083 F HA 0.298 4.831 4.527 0.010 0.000 0.309 1083 F C -0.366 175.433 175.800 -0.001 0.000 1.138 1083 F CA -1.235 56.786 58.000 0.036 0.000 0.943 1083 F CB 0.768 39.806 39.000 0.063 0.000 1.304 1083 F HN 0.654 nan 8.300 nan 0.000 0.445 1084 E N 0.817 121.104 120.200 0.146 0.000 2.447 1084 E HA -0.029 4.327 4.350 0.011 0.000 0.259 1084 E C -0.978 175.582 176.600 -0.066 0.000 1.196 1084 E CA 0.071 56.482 56.400 0.019 0.000 0.995 1084 E CB 0.339 30.064 29.700 0.041 0.000 0.974 1084 E HN 0.668 nan 8.360 nan 0.000 0.465 1085 D N 1.676 122.013 120.400 -0.104 0.000 2.619 1085 D HA 0.023 4.670 4.640 0.011 0.000 0.224 1085 D C 0.959 177.105 176.300 -0.256 0.000 1.133 1085 D CA 0.030 53.891 54.000 -0.231 0.000 1.017 1085 D CB 0.039 40.707 40.800 -0.219 0.000 1.077 1085 D HN 0.590 nan 8.370 nan 0.000 0.503 1086 E N 1.726 121.847 120.200 -0.132 0.000 2.196 1086 E HA -0.290 4.067 4.350 0.011 0.000 0.222 1086 E C 0.501 177.002 176.600 -0.165 0.000 1.072 1086 E CA 1.540 57.884 56.400 -0.093 0.000 0.902 1086 E CB 0.233 29.920 29.700 -0.023 0.000 0.780 1086 E HN 0.584 nan 8.360 nan 0.000 0.467 1087 N N -2.842 115.668 118.700 -0.316 0.000 3.501 1087 N HA 0.029 4.776 4.740 0.011 0.000 0.235 1087 N C -1.662 173.533 175.510 -0.524 0.000 1.442 1087 N CA -0.572 52.289 53.050 -0.315 0.000 0.872 1087 N CB -0.057 38.374 38.487 -0.093 0.000 1.414 1087 N HN -0.032 nan 8.380 nan 0.000 0.485 1088 F N 0.724 120.710 119.950 0.061 0.000 2.622 1088 F HA 0.574 5.107 4.527 0.011 0.000 0.338 1088 F C 0.967 176.803 175.800 0.060 0.000 1.334 1088 F CA -0.580 57.464 58.000 0.073 0.000 1.179 1088 F CB 0.342 39.388 39.000 0.077 0.000 1.471 1088 F HN 0.497 nan 8.300 nan 0.000 0.576 1089 I N -0.205 120.463 120.570 0.164 0.000 3.445 1089 I HA 0.118 4.295 4.170 0.011 0.000 0.288 1089 I C 0.415 176.581 176.117 0.082 0.000 1.198 1089 I CA 0.398 61.760 61.300 0.104 0.000 1.417 1089 I CB 0.500 38.532 38.000 0.053 0.000 1.205 1089 I HN 0.046 nan 8.210 nan 0.000 0.448 1090 L N 2.064 123.336 121.223 0.082 0.000 2.334 1090 L HA 0.357 4.704 4.340 0.011 0.000 0.277 1090 L C -0.309 176.595 176.870 0.056 0.000 1.075 1090 L CA -0.631 54.233 54.840 0.040 0.000 0.804 1090 L CB 0.805 42.882 42.059 0.030 0.000 1.174 1090 L HN -0.044 nan 8.230 nan 0.000 0.438 1091 K N 0.479 120.896 120.400 0.030 0.000 2.185 1091 K HA 0.360 4.687 4.320 0.011 0.000 0.240 1091 K C -0.581 176.014 176.600 -0.008 0.000 0.983 1091 K CA -0.902 55.426 56.287 0.068 0.000 0.873 1091 K CB 0.946 33.505 32.500 0.097 0.000 1.118 1091 K HN 0.372 nan 8.250 nan 0.000 0.441 1092 H N 0.646 119.728 119.070 0.020 0.000 2.998 1092 H HA 0.066 4.629 4.556 0.011 0.000 0.241 1092 H C 0.652 175.964 175.328 -0.026 0.000 1.852 1092 H CA 0.030 56.067 56.048 -0.019 0.000 1.419 1092 H CB -0.645 29.082 29.762 -0.058 0.000 1.793 1092 H HN 0.537 nan 8.280 nan 0.000 0.553 1093 T N -1.517 113.073 114.554 0.061 0.000 3.160 1093 T HA 0.275 4.632 4.350 0.011 0.000 0.257 1093 T C 1.131 175.856 174.700 0.042 0.000 1.147 1093 T CA 0.305 62.431 62.100 0.045 0.000 1.064 1093 T CB 0.252 69.135 68.868 0.024 0.000 0.949 1093 T HN 0.626 nan 8.240 nan 0.000 0.526 1094 G N 0.836 109.661 108.800 0.042 0.000 2.324 1094 G HA2 0.415 4.382 3.960 0.011 0.000 0.293 1094 G HA3 0.415 4.382 3.960 0.011 0.000 0.293 1094 G C -3.406 171.516 174.900 0.036 0.000 1.297 1094 G CA -1.283 43.843 45.100 0.042 0.000 0.853 1094 G HN -0.050 nan 8.290 nan 0.000 0.535 1095 P HA 0.378 nan 4.420 nan 0.000 0.264 1095 P C 1.005 178.311 177.300 0.011 0.000 1.193 1095 P CA 2.087 65.207 63.100 0.033 0.000 0.763 1095 P CB 1.028 32.749 31.700 0.035 0.000 0.810 1096 G N 3.147 111.949 108.800 0.003 0.000 2.339 1096 G HA2 -0.185 3.782 3.960 0.011 0.000 0.209 1096 G HA3 -0.185 3.782 3.960 0.011 0.000 0.209 1096 G C 0.177 175.051 174.900 -0.043 0.000 1.015 1096 G CA -0.569 44.522 45.100 -0.014 0.000 0.635 1096 G HN 0.447 nan 8.290 nan 0.000 0.499 1097 I N 1.863 122.393 120.570 -0.067 0.000 2.906 1097 I HA 0.179 4.356 4.170 0.011 0.000 0.302 1097 I C 0.487 176.428 176.117 -0.293 0.000 1.220 1097 I CA 0.173 61.379 61.300 -0.157 0.000 1.441 1097 I CB 0.665 38.582 38.000 -0.138 0.000 1.336 1097 I HN 0.270 nan 8.210 nan 0.000 0.565 1098 L N 7.155 128.086 121.223 -0.486 0.000 2.298 1098 L HA 0.472 4.819 4.340 0.011 0.000 0.284 1098 L C -0.130 176.269 176.870 -0.784 0.000 1.013 1098 L CA 0.406 54.800 54.840 -0.743 0.000 0.824 1098 L CB 1.397 42.733 42.059 -1.205 0.000 1.221 1098 L HN 0.650 nan 8.230 nan 0.000 0.418 1099 S N 5.094 120.415 115.700 -0.632 0.000 2.599 1099 S HA 0.690 5.166 4.470 0.011 0.000 0.287 1099 S C -0.625 174.055 174.600 0.134 0.000 1.105 1099 S CA -0.861 57.184 58.200 -0.259 0.000 0.899 1099 S CB 1.144 64.069 63.200 -0.458 0.000 1.100 1099 S HN 0.565 nan 8.310 nan 0.000 0.482 1100 M N 3.248 123.119 119.600 0.452 0.000 2.188 1100 M HA 0.361 4.847 4.480 0.011 0.000 0.354 1100 M C 0.470 177.164 176.300 0.657 0.000 1.342 1100 M CA -0.235 55.333 55.300 0.447 0.000 1.117 1100 M CB 0.248 32.937 32.600 0.149 0.000 1.670 1100 M HN 0.790 nan 8.290 nan 0.000 0.466 1101 A N 4.921 128.102 122.820 0.602 0.000 2.322 1101 A HA 0.658 4.985 4.320 0.011 0.000 0.269 1101 A C 0.086 177.863 177.584 0.322 0.000 1.094 1101 A CA -0.420 51.946 52.037 0.547 0.000 0.807 1101 A CB 0.326 19.545 19.000 0.366 0.000 1.047 1101 A HN 0.944 nan 8.150 nan 0.000 0.487 1102 N N -1.542 117.318 118.700 0.267 0.000 3.020 1102 N HA 0.571 5.318 4.740 0.011 0.000 0.248 1102 N C -0.889 174.661 175.510 0.067 0.000 1.480 1102 N CA -0.067 53.037 53.050 0.089 0.000 0.874 1102 N CB 1.253 39.732 38.487 -0.014 0.000 1.433 1102 N HN 0.725 nan 8.380 nan 0.000 0.530 1103 A N -0.559 122.273 122.820 0.020 0.000 3.041 1103 A HA 0.797 5.124 4.320 0.011 0.000 0.307 1103 A C 0.657 178.241 177.584 -0.000 0.000 1.116 1103 A CA 0.129 52.176 52.037 0.018 0.000 1.001 1103 A CB -1.345 17.662 19.000 0.011 0.000 1.112 1103 A HN 1.731 nan 8.150 nan 0.000 0.556 1104 G N 0.487 109.277 108.800 -0.016 0.000 2.497 1104 G HA2 0.069 4.036 3.960 0.011 0.000 0.686 1104 G HA3 0.069 4.036 3.960 0.011 0.000 0.686 1104 G C -3.363 171.524 174.900 -0.022 0.000 1.288 1104 G CA -0.592 44.497 45.100 -0.018 0.000 0.899 1104 G HN 0.281 nan 8.290 nan 0.000 0.608 1105 P HA 0.173 nan 4.420 nan 0.000 0.265 1105 P C 0.134 177.442 177.300 0.012 0.000 1.193 1105 P CA 0.586 63.710 63.100 0.039 0.000 0.765 1105 P CB 0.299 32.039 31.700 0.066 0.000 0.823 1106 N N 0.073 118.768 118.700 -0.009 0.000 2.815 1106 N HA -0.114 4.632 4.740 0.011 0.000 0.249 1106 N C 0.119 175.585 175.510 -0.073 0.000 1.114 1106 N CA 1.555 54.578 53.050 -0.046 0.000 0.717 1106 N CB -2.577 35.908 38.487 -0.005 0.000 1.074 1106 N HN 0.656 nan 8.380 nan 0.000 0.555 1107 T N -3.656 110.837 114.554 -0.102 0.000 3.355 1107 T HA 0.198 4.555 4.350 0.011 0.000 0.276 1107 T C -0.019 174.588 174.700 -0.156 0.000 1.003 1107 T CA -0.630 61.415 62.100 -0.093 0.000 0.943 1107 T CB 0.150 68.992 68.868 -0.043 0.000 1.158 1107 T HN 0.023 nan 8.240 nan 0.000 0.513 1108 N N 1.419 119.900 118.700 -0.365 0.000 2.420 1108 N HA 0.352 5.099 4.740 0.011 0.000 0.262 1108 N C 0.864 176.151 175.510 -0.372 0.000 1.144 1108 N CA 0.213 52.926 53.050 -0.561 0.000 0.952 1108 N CB 1.756 39.446 38.487 -1.329 0.000 1.081 1108 N HN 0.602 nan 8.380 nan 0.000 0.480 1109 G N 0.846 109.618 108.800 -0.048 0.000 2.508 1109 G HA2 0.008 3.974 3.960 0.011 0.000 0.217 1109 G HA3 0.008 3.974 3.960 0.011 0.000 0.217 1109 G C 0.790 175.843 174.900 0.255 0.000 2.004 1109 G CA 0.275 45.452 45.100 0.129 0.000 0.750 1109 G HN 0.557 nan 8.290 nan 0.000 0.730 1110 S N -1.367 114.469 115.700 0.228 0.000 2.617 1110 S HA 0.260 4.737 4.470 0.011 0.000 0.278 1110 S C 0.516 175.441 174.600 0.541 0.000 1.082 1110 S CA -0.153 58.277 58.200 0.384 0.000 1.228 1110 S CB 0.128 63.524 63.200 0.326 0.000 1.130 1110 S HN 0.347 nan 8.310 nan 0.000 0.621 1111 Q N 1.181 121.177 119.800 0.326 0.000 2.392 1111 Q HA 0.552 4.899 4.340 0.011 0.000 0.262 1111 Q C -0.669 175.591 176.000 0.432 0.000 1.003 1111 Q CA 0.058 56.029 55.803 0.281 0.000 0.888 1111 Q CB 0.549 29.366 28.738 0.132 0.000 1.260 1111 Q HN 0.655 nan 8.270 nan 0.000 0.435 1112 F N -0.519 119.624 119.950 0.320 0.000 2.745 1112 F HA 0.762 5.295 4.527 0.009 0.000 0.316 1112 F C -1.552 174.471 175.800 0.370 0.000 1.155 1112 F CA -1.645 56.575 58.000 0.366 0.000 0.937 1112 F CB 1.078 40.306 39.000 0.380 0.000 1.361 1112 F HN 0.423 nan 8.300 nan 0.000 0.472 1113 F N -0.249 119.866 119.950 0.275 0.000 2.631 1113 F HA 0.827 5.360 4.527 0.010 0.000 0.308 1113 F C -1.927 174.012 175.800 0.232 0.000 1.097 1113 F CA -1.992 56.078 58.000 0.116 0.000 0.952 1113 F CB 1.436 40.386 39.000 -0.083 0.000 1.307 1113 F HN 0.495 nan 8.300 nan 0.000 0.450 1114 I N 2.798 123.545 120.570 0.295 0.000 2.355 1114 I HA 0.334 4.511 4.170 0.011 0.000 0.288 1114 I C -0.641 175.544 176.117 0.114 0.000 0.999 1114 I CA -0.673 60.722 61.300 0.159 0.000 1.163 1114 I CB 1.243 39.417 38.000 0.291 0.000 1.316 1114 I HN 0.683 nan 8.210 nan 0.000 0.454 1115 C N 3.762 123.084 119.300 0.037 0.000 2.637 1115 C HA 0.221 4.688 4.460 0.011 0.000 0.418 1115 C C 1.651 176.674 174.990 0.056 0.000 1.319 1115 C CA -0.325 58.730 59.018 0.062 0.000 1.949 1115 C CB 0.067 27.845 27.740 0.064 0.000 2.639 1115 C HN 0.846 nan 8.230 nan 0.000 0.594 1116 T N -1.201 113.397 114.554 0.073 0.000 3.215 1116 T HA 0.588 4.945 4.350 0.011 0.000 0.271 1116 T C -0.079 174.683 174.700 0.104 0.000 1.012 1116 T CA 0.308 62.454 62.100 0.077 0.000 0.899 1116 T CB -0.042 68.871 68.868 0.076 0.000 1.089 1116 T HN 1.205 nan 8.240 nan 0.000 0.552 1117 A N 0.789 123.679 122.820 0.117 0.000 2.515 1117 A HA 0.638 4.965 4.320 0.011 0.000 0.292 1117 A C -1.429 176.223 177.584 0.114 0.000 1.065 1117 A CA -1.209 50.908 52.037 0.134 0.000 0.641 1117 A CB 0.707 19.826 19.000 0.199 0.000 1.306 1117 A HN 0.266 nan 8.150 nan 0.000 0.441 1118 K N 1.102 121.566 120.400 0.108 0.000 2.349 1118 K HA 0.406 4.733 4.320 0.011 0.000 0.289 1118 K C -0.041 176.540 176.600 -0.032 0.000 1.064 1118 K CA 0.767 57.092 56.287 0.063 0.000 0.947 1118 K CB 0.212 32.762 32.500 0.083 0.000 1.007 1118 K HN 0.784 nan 8.250 nan 0.000 0.478 1119 T N 1.644 116.065 114.554 -0.222 0.000 3.444 1119 T HA 0.073 4.430 4.350 0.011 0.000 0.265 1119 T C 0.794 174.970 174.700 -0.872 0.000 1.537 1119 T CA -0.767 60.778 62.100 -0.925 0.000 1.530 1119 T CB 0.503 68.995 68.868 -0.626 0.000 0.958 1119 T HN 0.707 nan 8.240 nan 0.000 0.684 1120 E N 1.290 121.255 120.200 -0.392 0.000 2.401 1120 E HA -0.180 4.177 4.350 0.011 0.000 0.199 1120 E C 1.127 177.689 176.600 -0.063 0.000 1.023 1120 E CA 0.694 57.026 56.400 -0.112 0.000 0.859 1120 E CB -0.633 29.107 29.700 0.066 0.000 0.780 1120 E HN 0.978 nan 8.360 nan 0.000 0.523 1121 W N 0.622 121.927 121.300 0.009 0.000 2.800 1121 W HA 0.237 4.904 4.660 0.011 0.000 0.249 1121 W C 1.425 177.930 176.519 -0.023 0.000 1.294 1121 W CA -0.049 57.289 57.345 -0.012 0.000 1.402 1121 W CB -0.562 28.880 29.460 -0.030 0.000 1.126 1121 W HN -0.109 nan 8.180 nan 0.000 0.652 1122 L N 1.034 122.002 121.223 -0.424 0.000 2.567 1122 L HA 0.129 4.475 4.340 0.011 0.000 0.225 1122 L C 0.153 176.933 176.870 -0.150 0.000 1.119 1122 L CA -0.056 54.599 54.840 -0.309 0.000 0.871 1122 L CB -0.678 40.943 42.059 -0.730 0.000 1.036 1122 L HN -0.243 nan 8.230 nan 0.000 0.459 1123 D N 1.218 121.574 120.400 -0.073 0.000 2.417 1123 D HA 0.287 4.933 4.640 0.011 0.000 0.250 1123 D C 1.246 177.545 176.300 -0.002 0.000 1.166 1123 D CA 1.302 55.382 54.000 0.133 0.000 0.881 1123 D CB 1.207 42.088 40.800 0.135 0.000 1.164 1123 D HN 0.260 nan 8.370 nan 0.000 0.467 1124 G N 2.651 111.384 108.800 -0.111 0.000 2.241 1124 G HA2 -0.362 3.604 3.960 0.011 0.000 0.244 1124 G HA3 -0.362 3.604 3.960 0.011 0.000 0.244 1124 G C 1.102 175.348 174.900 -1.090 0.000 0.998 1124 G CA 0.412 45.105 45.100 -0.678 0.000 0.621 1124 G HN 0.516 nan 8.290 nan 0.000 0.519 1125 K N -0.386 119.784 120.400 -0.383 0.000 2.370 1125 K HA 0.258 4.585 4.320 0.011 0.000 0.194 1125 K C 0.438 177.035 176.600 -0.005 0.000 1.070 1125 K CA 0.142 56.307 56.287 -0.204 0.000 0.998 1125 K CB 0.475 32.973 32.500 -0.002 0.000 0.911 1125 K HN 0.513 nan 8.250 nan 0.000 0.533 1126 H N 0.309 119.614 119.070 0.393 0.000 2.600 1126 H HA 0.244 4.806 4.556 0.011 0.000 0.357 1126 H C -0.985 174.750 175.328 0.677 0.000 1.106 1126 H CA -0.842 55.551 56.048 0.575 0.000 1.193 1126 H CB 2.247 32.369 29.762 0.600 0.000 1.594 1126 H HN -0.246 nan 8.280 nan 0.000 0.526 1127 V N 4.270 124.497 119.914 0.522 0.000 2.405 1127 V HA 0.031 4.158 4.120 0.011 0.000 0.264 1127 V C 0.682 176.934 176.094 0.264 0.000 1.048 1127 V CA -0.516 61.942 62.300 0.264 0.000 0.966 1127 V CB 0.521 32.338 31.823 -0.010 0.000 1.015 1127 V HN 0.398 nan 8.190 nan 0.000 0.477 1128 V N 6.809 126.810 119.914 0.146 0.000 2.614 1128 V HA 0.223 4.350 4.120 0.011 0.000 0.291 1128 V C 0.564 176.793 176.094 0.226 0.000 1.049 1128 V CA 0.239 62.549 62.300 0.017 0.000 1.038 1128 V CB 0.678 32.387 31.823 -0.190 0.000 0.980 1128 V HN 0.957 nan 8.190 nan 0.000 0.481 1129 F N 1.389 121.267 119.950 -0.121 0.000 2.960 1129 F HA 0.790 5.324 4.527 0.011 0.000 0.345 1129 F C 0.343 175.881 175.800 -0.437 0.000 1.147 1129 F CA -0.172 57.761 58.000 -0.112 0.000 1.099 1129 F CB 0.071 39.007 39.000 -0.107 0.000 1.219 1129 F HN 0.613 nan 8.300 nan 0.000 0.525 1130 G N 0.622 108.790 108.800 -1.055 0.000 2.495 1130 G HA2 0.491 4.458 3.960 0.011 0.000 0.294 1130 G HA3 0.491 4.458 3.960 0.011 0.000 0.294 1130 G C -2.372 171.935 174.900 -0.989 0.000 1.397 1130 G CA -0.996 43.177 45.100 -1.546 0.000 0.790 1130 G HN 0.294 nan 8.290 nan 0.000 0.486 1131 K N -0.128 119.826 120.400 -0.744 0.000 2.542 1131 K HA 0.534 4.861 4.320 0.011 0.000 0.259 1131 K C -0.736 175.797 176.600 -0.111 0.000 0.932 1131 K CA -0.715 55.421 56.287 -0.251 0.000 0.820 1131 K CB 2.617 35.127 32.500 0.017 0.000 1.345 1131 K HN 0.432 nan 8.250 nan 0.000 0.432 1132 V N 5.300 125.186 119.914 -0.046 0.000 2.509 1132 V HA -0.053 4.074 4.120 0.011 0.000 0.297 1132 V C 1.144 177.148 176.094 -0.149 0.000 1.014 1132 V CA 0.708 62.905 62.300 -0.171 0.000 1.127 1132 V CB 0.726 32.432 31.823 -0.196 0.000 0.925 1132 V HN 0.826 nan 8.190 nan 0.000 0.480 1133 K N 3.225 123.513 120.400 -0.186 0.000 2.067 1133 K HA 0.165 4.492 4.320 0.011 0.000 0.203 1133 K C 0.276 176.802 176.600 -0.123 0.000 1.048 1133 K CA 0.845 57.063 56.287 -0.115 0.000 0.954 1133 K CB 0.289 32.733 32.500 -0.094 0.000 0.737 1133 K HN 0.730 nan 8.250 nan 0.000 0.444 1134 E N -1.628 118.465 120.200 -0.177 0.000 2.352 1134 E HA 0.309 4.666 4.350 0.011 0.000 0.280 1134 E C -0.737 175.747 176.600 -0.194 0.000 0.930 1134 E CA -0.205 56.105 56.400 -0.150 0.000 0.765 1134 E CB 2.235 31.864 29.700 -0.118 0.000 1.219 1134 E HN 0.276 nan 8.360 nan 0.000 0.434 1135 G N 1.612 110.322 108.800 -0.150 0.000 2.159 1135 G HA2 -0.240 3.727 3.960 0.011 0.000 0.170 1135 G HA3 -0.240 3.727 3.960 0.011 0.000 0.170 1135 G C 0.604 175.423 174.900 -0.134 0.000 1.007 1135 G CA 0.223 45.236 45.100 -0.145 0.000 0.672 1135 G HN 0.462 nan 8.290 nan 0.000 0.507 1136 M N 2.141 121.671 119.600 -0.117 0.000 2.279 1136 M HA 0.037 4.524 4.480 0.011 0.000 0.264 1136 M C 2.316 178.582 176.300 -0.057 0.000 1.062 1136 M CA 2.111 57.361 55.300 -0.083 0.000 1.099 1136 M CB -0.487 32.076 32.600 -0.062 0.000 1.394 1136 M HN 0.523 nan 8.290 nan 0.000 0.426 1137 N N 0.058 118.724 118.700 -0.055 0.000 2.381 1137 N HA -0.150 4.596 4.740 0.011 0.000 0.182 1137 N C 1.244 176.730 175.510 -0.041 0.000 1.025 1137 N CA 1.233 54.260 53.050 -0.039 0.000 0.888 1137 N CB -0.437 38.027 38.487 -0.037 0.000 0.965 1137 N HN 0.323 nan 8.380 nan 0.000 0.438 1138 I N 0.868 121.403 120.570 -0.058 0.000 2.584 1138 I HA -0.020 4.157 4.170 0.011 0.000 0.255 1138 I C 2.092 178.165 176.117 -0.072 0.000 1.145 1138 I CA 0.260 61.523 61.300 -0.062 0.000 1.462 1138 I CB -0.919 37.042 38.000 -0.065 0.000 1.102 1138 I HN -0.063 nan 8.210 nan 0.000 0.433 1139 V N 0.898 120.770 119.914 -0.070 0.000 3.217 1139 V HA -0.097 4.030 4.120 0.011 0.000 0.264 1139 V C 2.361 178.434 176.094 -0.035 0.000 1.135 1139 V CA 0.888 63.145 62.300 -0.071 0.000 1.142 1139 V CB -0.592 31.198 31.823 -0.054 0.000 0.754 1139 V HN 0.352 nan 8.190 nan 0.000 0.484 1140 E N 1.373 121.562 120.200 -0.019 0.000 2.007 1140 E HA -0.177 4.180 4.350 0.011 0.000 0.194 1140 E C 2.421 179.039 176.600 0.029 0.000 0.999 1140 E CA 1.654 58.059 56.400 0.009 0.000 0.811 1140 E CB -0.476 29.228 29.700 0.008 0.000 0.762 1140 E HN 0.549 nan 8.360 nan 0.000 0.450 1141 A N 1.325 124.156 122.820 0.019 0.000 1.969 1141 A HA -0.086 4.241 4.320 0.011 0.000 0.218 1141 A C 2.174 179.776 177.584 0.030 0.000 1.169 1141 A CA 1.277 53.347 52.037 0.054 0.000 0.635 1141 A CB -0.503 18.511 19.000 0.022 0.000 0.810 1141 A HN 0.221 nan 8.150 nan 0.000 0.445 1142 M N -0.629 118.933 119.600 -0.064 0.000 2.213 1142 M HA -0.175 4.311 4.480 0.011 0.000 0.263 1142 M C 1.867 178.164 176.300 -0.005 0.000 1.062 1142 M CA 2.109 57.326 55.300 -0.138 0.000 1.105 1142 M CB -0.115 32.374 32.600 -0.186 0.000 1.385 1142 M HN 0.570 nan 8.290 nan 0.000 0.417 1143 E N -0.294 119.933 120.200 0.045 0.000 2.482 1143 E HA -0.102 4.255 4.350 0.011 0.000 0.196 1143 E C 1.523 178.221 176.600 0.164 0.000 1.047 1143 E CA 0.359 56.813 56.400 0.091 0.000 0.869 1143 E CB 0.199 29.938 29.700 0.064 0.000 0.836 1143 E HN 0.445 nan 8.360 nan 0.000 0.520 1144 R N -0.223 120.436 120.500 0.265 0.000 2.307 1144 R HA -0.011 4.335 4.340 0.011 0.000 0.199 1144 R C -0.084 176.326 176.300 0.183 0.000 1.000 1144 R CA 0.369 56.605 56.100 0.226 0.000 1.023 1144 R CB 0.121 30.561 30.300 0.232 0.000 0.908 1144 R HN 0.119 nan 8.270 nan 0.000 0.473 1145 F N 0.822 120.782 119.950 0.016 0.000 2.578 1145 F HA 0.464 4.997 4.527 0.011 0.000 0.314 1145 F C 0.599 176.418 175.800 0.032 0.000 1.225 1145 F CA -1.068 56.947 58.000 0.024 0.000 1.215 1145 F CB 1.157 40.171 39.000 0.023 0.000 1.448 1145 F HN -0.112 nan 8.300 nan 0.000 0.548 1146 G N -0.207 108.677 108.800 0.140 0.000 2.715 1146 G HA2 0.367 4.334 3.960 0.011 0.000 0.297 1146 G HA3 0.367 4.334 3.960 0.011 0.000 0.297 1146 G C -1.211 173.730 174.900 0.069 0.000 1.386 1146 G CA -0.633 44.532 45.100 0.108 0.000 1.157 1146 G HN 0.182 nan 8.290 nan 0.000 0.585 1147 S N 0.381 116.115 115.700 0.056 0.000 2.655 1147 S HA 0.365 4.842 4.470 0.011 0.000 0.265 1147 S C 1.869 176.498 174.600 0.049 0.000 1.240 1147 S CA -0.599 57.624 58.200 0.039 0.000 0.986 1147 S CB 0.950 64.167 63.200 0.028 0.000 0.985 1147 S HN 0.524 nan 8.310 nan 0.000 0.562 1148 R N 1.756 122.278 120.500 0.036 0.000 2.119 1148 R HA -0.173 4.174 4.340 0.011 0.000 0.246 1148 R C 1.815 178.140 176.300 0.042 0.000 1.146 1148 R CA 2.545 58.666 56.100 0.035 0.000 0.962 1148 R CB -1.699 28.611 30.300 0.016 0.000 0.863 1148 R HN 0.894 nan 8.270 nan 0.000 0.442 1149 N N -1.837 116.886 118.700 0.038 0.000 2.396 1149 N HA -0.029 4.718 4.740 0.011 0.000 0.180 1149 N C 1.177 176.725 175.510 0.063 0.000 1.028 1149 N CA 1.466 54.541 53.050 0.042 0.000 0.893 1149 N CB 0.159 38.666 38.487 0.034 0.000 0.967 1149 N HN 0.256 nan 8.380 nan 0.000 0.440 1150 G N -0.160 108.682 108.800 0.070 0.000 2.316 1150 G HA2 -0.281 3.686 3.960 0.011 0.000 0.203 1150 G HA3 -0.281 3.686 3.960 0.011 0.000 0.203 1150 G C -0.236 174.712 174.900 0.081 0.000 0.999 1150 G CA -0.085 45.064 45.100 0.082 0.000 0.649 1150 G HN 0.696 nan 8.290 nan 0.000 0.489 1151 K N 2.575 123.019 120.400 0.074 0.000 2.436 1151 K HA 0.476 4.803 4.320 0.011 0.000 0.282 1151 K C 0.759 177.408 176.600 0.082 0.000 1.044 1151 K CA 0.534 56.868 56.287 0.079 0.000 1.028 1151 K CB 0.216 32.755 32.500 0.065 0.000 0.919 1151 K HN 0.573 nan 8.250 nan 0.000 0.474 1152 T N 0.856 115.473 114.554 0.106 0.000 2.802 1152 T HA 0.061 4.418 4.350 0.011 0.000 0.305 1152 T C 0.695 175.458 174.700 0.105 0.000 1.053 1152 T CA -0.204 61.975 62.100 0.131 0.000 1.058 1152 T CB 0.998 69.970 68.868 0.172 0.000 0.988 1152 T HN 0.559 nan 8.240 nan 0.000 0.539 1153 S N 0.815 116.580 115.700 0.109 0.000 2.456 1153 S HA 0.205 4.681 4.470 0.011 0.000 0.224 1153 S C 0.626 175.298 174.600 0.120 0.000 1.035 1153 S CA 0.178 58.402 58.200 0.040 0.000 0.940 1153 S CB -0.031 63.089 63.200 -0.132 0.000 0.799 1153 S HN 0.677 nan 8.310 nan 0.000 0.508 1154 K N 0.828 121.391 120.400 0.271 0.000 2.439 1154 K HA 0.413 4.740 4.320 0.011 0.000 0.260 1154 K C -1.084 175.642 176.600 0.210 0.000 1.032 1154 K CA -0.823 55.630 56.287 0.276 0.000 0.882 1154 K CB 1.627 34.391 32.500 0.440 0.000 1.420 1154 K HN -0.124 nan 8.250 nan 0.000 0.455 1155 K N 2.401 122.885 120.400 0.140 0.000 2.292 1155 K HA 0.165 4.491 4.320 0.011 0.000 0.290 1155 K C -0.523 176.129 176.600 0.087 0.000 1.083 1155 K CA -0.359 55.994 56.287 0.110 0.000 0.918 1155 K CB 0.248 32.795 32.500 0.078 0.000 1.089 1155 K HN 0.353 nan 8.250 nan 0.000 0.473 1156 I N 4.830 125.467 120.570 0.113 0.000 2.301 1156 I HA 0.147 4.323 4.170 0.011 0.000 0.292 1156 I C 0.057 176.292 176.117 0.197 0.000 1.046 1156 I CA -0.206 61.150 61.300 0.093 0.000 1.282 1156 I CB 0.594 38.644 38.000 0.083 0.000 1.409 1156 I HN 0.595 nan 8.210 nan 0.000 0.484 1157 T N 6.679 121.322 114.554 0.148 0.000 2.908 1157 T HA 0.579 4.936 4.350 0.011 0.000 0.290 1157 T C 0.457 175.259 174.700 0.170 0.000 1.034 1157 T CA -0.497 61.700 62.100 0.162 0.000 1.010 1157 T CB 2.264 71.189 68.868 0.095 0.000 1.068 1157 T HN 0.269 nan 8.240 nan 0.000 0.481 1158 I N 2.745 123.397 120.570 0.137 0.000 2.241 1158 I HA 0.208 4.385 4.170 0.011 0.000 0.294 1158 I C 1.631 177.791 176.117 0.072 0.000 1.145 1158 I CA -0.458 60.887 61.300 0.074 0.000 1.261 1158 I CB 0.395 38.308 38.000 -0.144 0.000 1.475 1158 I HN 0.865 nan 8.210 nan 0.000 0.533 1159 A N 4.211 127.091 122.820 0.100 0.000 1.948 1159 A HA -0.153 4.173 4.320 0.011 0.000 0.220 1159 A C 0.810 178.451 177.584 0.094 0.000 1.177 1159 A CA 1.631 53.721 52.037 0.089 0.000 0.636 1159 A CB -0.093 18.961 19.000 0.089 0.000 0.815 1159 A HN 0.653 nan 8.150 nan 0.000 0.449 1160 D N -3.469 117.012 120.400 0.135 0.000 2.663 1160 D HA 0.477 5.124 4.640 0.011 0.000 0.233 1160 D C -1.358 175.048 176.300 0.177 0.000 1.240 1160 D CA 0.349 54.437 54.000 0.147 0.000 0.774 1160 D CB 1.762 42.682 40.800 0.200 0.000 1.443 1160 D HN 0.513 nan 8.370 nan 0.000 0.441 1161 C N 0.338 119.642 119.300 0.007 0.000 3.311 1161 C HA 1.110 5.577 4.460 0.011 0.000 0.325 1161 C C 0.088 174.704 174.990 -0.623 0.000 1.352 1161 C CA -0.238 58.601 59.018 -0.297 0.000 1.308 1161 C CB 1.260 29.109 27.740 0.182 0.000 1.619 1161 C HN 0.825 nan 8.230 nan 0.000 0.469 1162 G N 0.098 108.248 108.800 -1.083 0.000 2.313 1162 G HA2 0.478 4.444 3.960 0.011 0.000 0.296 1162 G HA3 0.478 4.444 3.960 0.011 0.000 0.296 1162 G C -2.406 172.289 174.900 -0.341 0.000 1.356 1162 G CA -0.503 44.266 45.100 -0.550 0.000 0.833 1162 G HN 1.102 nan 8.290 nan 0.000 0.552 1163 Q N -0.326 119.449 119.800 -0.041 0.000 2.290 1163 Q HA 0.603 4.950 4.340 0.011 0.000 0.259 1163 Q C 0.166 176.260 176.000 0.157 0.000 0.941 1163 Q CA -0.685 55.162 55.803 0.073 0.000 0.912 1163 Q CB 1.268 30.023 28.738 0.028 0.000 1.244 1163 Q HN 0.456 nan 8.270 nan 0.000 0.441 1164 L N 2.357 123.692 121.223 0.187 0.000 2.556 1164 L HA 0.387 4.734 4.340 0.011 0.000 0.226 1164 L C 0.668 177.583 176.870 0.075 0.000 1.089 1164 L CA 0.300 55.222 54.840 0.138 0.000 0.864 1164 L CB 0.448 42.585 42.059 0.129 0.000 1.067 1164 L HN 0.705 nan 8.230 nan 0.000 0.477 1165 E N 0.000 120.240 120.200 0.067 0.000 2.725 1165 E HA 0.000 4.357 4.350 0.011 0.000 0.291 1165 E CA 0.000 56.426 56.400 0.044 0.000 0.976 1165 E CB 0.000 29.721 29.700 0.036 0.000 0.812 1165 E HN 0.000 nan 8.360 nan 0.000 0.440