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 1njt_1_C DATA FIRST_RESID 1004 DATA SEQUENCE DEQQSQAVAP VYVGGFLARY DQSPDEAELL LPRDVVEHWL HAXXXXXXXX DATA SEQUENCE XXALPLNINH DDTAVVGHVA AMQSVRDGLF CLGCVTSPRF LEIVRRASEK DATA SEQUENCE SELVSRGPVS PLQPDKVVEF LSGSYAGLSL SSRRCDXXXX XXXXXXXXTT DATA SEQUENCE PFKHVALCSV GRRRGTLAVY GRDPEWVTQR FPDLTAADRD GLRAQWQXXX DATA SEQUENCE XXXXXXSGDP FRSDSYGLLG NSVDALYIRE RLPKLRYDKQ LVGVTERESY DATA SEQUENCE VKA 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 1004 D HA 0.000 nan 4.640 nan 0.000 0.175 1004 D C 0.000 176.282 176.300 -0.030 0.000 2.045 1004 D CA 0.000 53.981 54.000 -0.031 0.000 0.868 1004 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 1005 E N 1.190 121.373 120.200 -0.027 0.000 2.046 1005 E HA -0.125 4.236 4.350 0.018 0.000 0.190 1005 E C 2.122 178.704 176.600 -0.031 0.000 0.982 1005 E CA 1.675 58.060 56.400 -0.025 0.000 0.800 1005 E CB -0.333 29.354 29.700 -0.021 0.000 0.756 1005 E HN 0.458 nan 8.360 nan 0.000 0.449 1006 Q N 1.365 121.144 119.800 -0.034 0.000 2.084 1006 Q HA -0.192 4.159 4.340 0.018 0.000 0.202 1006 Q C 1.993 177.962 176.000 -0.051 0.000 0.978 1006 Q CA 1.457 57.235 55.803 -0.041 0.000 0.844 1006 Q CB -0.565 28.148 28.738 -0.041 0.000 0.898 1006 Q HN 0.437 nan 8.270 nan 0.000 0.426 1007 Q N 1.253 121.021 119.800 -0.052 0.000 2.170 1007 Q HA -0.102 4.248 4.340 0.018 0.000 0.203 1007 Q C 2.338 178.302 176.000 -0.061 0.000 0.976 1007 Q CA 1.825 57.590 55.803 -0.063 0.000 0.858 1007 Q CB -0.041 28.661 28.738 -0.060 0.000 0.907 1007 Q HN 0.637 nan 8.270 nan 0.000 0.433 1008 S N -0.090 115.581 115.700 -0.048 0.000 2.414 1008 S HA -0.183 4.298 4.470 0.018 0.000 0.227 1008 S C 1.933 176.507 174.600 -0.043 0.000 1.022 1008 S CA 0.819 58.994 58.200 -0.042 0.000 0.958 1008 S CB -0.104 63.078 63.200 -0.031 0.000 0.797 1008 S HN 0.326 nan 8.310 nan 0.000 0.493 1009 Q N 0.994 120.768 119.800 -0.044 0.000 2.119 1009 Q HA 0.046 4.397 4.340 0.018 0.000 0.201 1009 Q C 2.255 178.220 176.000 -0.060 0.000 0.972 1009 Q CA 1.198 56.974 55.803 -0.044 0.000 0.847 1009 Q CB -0.475 28.238 28.738 -0.042 0.000 0.903 1009 Q HN 0.742 nan 8.270 nan 0.000 0.433 1010 A N -0.035 122.741 122.820 -0.073 0.000 1.930 1010 A HA -0.084 4.247 4.320 0.018 0.000 0.217 1010 A C 1.885 179.408 177.584 -0.102 0.000 1.175 1010 A CA 1.228 53.208 52.037 -0.095 0.000 0.627 1010 A CB -0.420 18.516 19.000 -0.107 0.000 0.815 1010 A HN 0.323 nan 8.150 nan 0.000 0.443 1011 V N -0.191 119.668 119.914 -0.091 0.000 3.620 1011 V HA 0.424 4.555 4.120 0.018 0.000 0.286 1011 V C 1.150 177.205 176.094 -0.066 0.000 1.288 1011 V CA 0.338 62.582 62.300 -0.092 0.000 1.178 1011 V CB -1.242 30.527 31.823 -0.090 0.000 0.986 1011 V HN 0.609 nan 8.190 nan 0.000 0.431 1012 A N 2.059 124.847 122.820 -0.053 0.000 2.327 1012 A HA 0.532 4.862 4.320 0.018 0.000 0.255 1012 A C -1.986 175.578 177.584 -0.035 0.000 1.099 1012 A CA -0.917 51.101 52.037 -0.032 0.000 0.801 1012 A CB -0.344 18.645 19.000 -0.018 0.000 1.062 1012 A HN 0.419 nan 8.150 nan 0.000 0.496 1013 P HA 0.222 nan 4.420 nan 0.000 0.269 1013 P C -0.879 176.387 177.300 -0.057 0.000 1.217 1013 P CA 0.143 63.198 63.100 -0.075 0.000 0.783 1013 P CB 0.536 32.169 31.700 -0.111 0.000 0.898 1014 V N 2.659 122.515 119.914 -0.096 0.000 2.577 1014 V HA 0.272 4.403 4.120 0.018 0.000 0.303 1014 V C -0.457 175.608 176.094 -0.048 0.000 1.042 1014 V CA -0.561 61.748 62.300 0.016 0.000 0.872 1014 V CB 1.269 33.140 31.823 0.081 0.000 0.998 1014 V HN 0.401 nan 8.190 nan 0.000 0.423 1015 Y N 2.796 123.126 120.300 0.050 0.000 2.335 1015 Y HA 0.701 5.263 4.550 0.021 0.000 0.323 1015 Y C 0.218 176.131 175.900 0.022 0.000 1.224 1015 Y CA -0.413 57.683 58.100 -0.007 0.000 1.241 1015 Y CB 1.941 40.355 38.460 -0.078 0.000 1.235 1015 Y HN 0.430 nan 8.280 nan 0.000 0.492 1016 V N 1.970 121.917 119.914 0.055 0.000 2.760 1016 V HA 0.941 5.071 4.120 0.018 0.000 0.309 1016 V C -0.608 175.409 176.094 -0.128 0.000 1.077 1016 V CA -0.194 62.010 62.300 -0.161 0.000 0.910 1016 V CB 1.687 33.267 31.823 -0.404 0.000 1.008 1016 V HN 0.869 nan 8.190 nan 0.000 0.424 1017 G N 2.849 111.579 108.800 -0.117 0.000 2.672 1017 G HA2 0.926 4.896 3.960 0.018 0.000 0.292 1017 G HA3 0.926 4.896 3.960 0.018 0.000 0.292 1017 G C -0.363 174.300 174.900 -0.395 0.000 1.375 1017 G CA -0.303 44.665 45.100 -0.221 0.000 0.890 1017 G HN 1.741 nan 8.290 nan 0.000 0.476 1018 G N -1.422 106.582 108.800 -1.327 0.000 2.339 1018 G HA2 0.449 4.420 3.960 0.018 0.000 0.302 1018 G HA3 0.449 4.420 3.960 0.018 0.000 0.302 1018 G C -1.441 172.649 174.900 -1.350 0.000 1.425 1018 G CA -1.022 43.415 45.100 -1.105 0.000 0.899 1018 G HN 0.572 nan 8.290 nan 0.000 0.619 1019 F N 0.508 120.074 119.950 -0.640 0.000 2.412 1019 F HA 0.448 4.987 4.527 0.020 0.000 0.348 1019 F C 1.817 177.458 175.800 -0.264 0.000 1.102 1019 F CA -0.491 57.270 58.000 -0.398 0.000 1.196 1019 F CB 1.338 40.238 39.000 -0.166 0.000 1.144 1019 F HN 0.261 nan 8.300 nan 0.000 0.541 1020 L N 2.374 123.560 121.223 -0.062 0.000 2.375 1020 L HA 0.330 4.680 4.340 0.018 0.000 0.215 1020 L C 0.630 177.529 176.870 0.048 0.000 1.108 1020 L CA 0.250 55.075 54.840 -0.026 0.000 0.830 1020 L CB -0.195 41.830 42.059 -0.057 0.000 0.959 1020 L HN 0.693 nan 8.230 nan 0.000 0.457 1021 A N -0.095 122.760 122.820 0.058 0.000 2.577 1021 A HA 0.677 5.008 4.320 0.018 0.000 0.297 1021 A C -1.194 176.344 177.584 -0.077 0.000 1.060 1021 A CA -0.571 51.486 52.037 0.034 0.000 0.697 1021 A CB 1.372 20.421 19.000 0.081 0.000 1.281 1021 A HN 0.031 nan 8.150 nan 0.000 0.402 1022 R N 1.320 121.763 120.500 -0.095 0.000 2.310 1022 R HA 0.559 4.910 4.340 0.018 0.000 0.324 1022 R C -0.285 175.978 176.300 -0.061 0.000 0.955 1022 R CA -0.508 55.464 56.100 -0.213 0.000 0.830 1022 R CB 0.240 30.422 30.300 -0.197 0.000 1.154 1022 R HN 0.739 nan 8.270 nan 0.000 0.458 1023 Y N 1.042 121.341 120.300 -0.001 0.000 2.315 1023 Y HA -0.221 4.339 4.550 0.018 0.000 0.288 1023 Y C 1.444 177.341 175.900 -0.005 0.000 1.154 1023 Y CA 1.315 59.417 58.100 0.004 0.000 1.229 1023 Y CB -0.149 38.318 38.460 0.012 0.000 0.980 1023 Y HN 0.608 nan 8.280 nan 0.000 0.540 1024 D N -0.848 119.623 120.400 0.118 0.000 2.325 1024 D HA -0.020 4.630 4.640 0.018 0.000 0.225 1024 D C -0.100 176.232 176.300 0.054 0.000 1.096 1024 D CA 0.188 54.229 54.000 0.069 0.000 0.844 1024 D CB 0.008 40.828 40.800 0.033 0.000 0.925 1024 D HN 0.198 nan 8.370 nan 0.000 0.513 1025 Q N 0.629 120.466 119.800 0.062 0.000 2.333 1025 Q HA 0.260 4.611 4.340 0.018 0.000 0.265 1025 Q C -0.943 175.096 176.000 0.065 0.000 0.989 1025 Q CA -0.406 55.438 55.803 0.068 0.000 0.842 1025 Q CB 2.204 30.986 28.738 0.073 0.000 1.262 1025 Q HN -0.024 nan 8.270 nan 0.000 0.451 1026 S N 4.741 120.473 115.700 0.053 0.000 2.416 1026 S HA 0.362 4.843 4.470 0.018 0.000 0.287 1026 S C -1.900 172.721 174.600 0.035 0.000 1.139 1026 S CA -1.029 57.195 58.200 0.040 0.000 1.058 1026 S CB 0.269 63.486 63.200 0.028 0.000 0.967 1026 S HN 0.310 nan 8.310 nan 0.000 0.495 1027 P HA 0.137 nan 4.420 nan 0.000 0.268 1027 P C -0.241 177.072 177.300 0.021 0.000 1.208 1027 P CA -0.204 62.917 63.100 0.035 0.000 0.777 1027 P CB 0.478 32.204 31.700 0.044 0.000 0.875 1028 D N -1.007 119.401 120.400 0.014 0.000 2.349 1028 D HA 0.066 4.716 4.640 0.018 0.000 0.224 1028 D C 0.088 176.395 176.300 0.012 0.000 1.029 1028 D CA 0.441 54.444 54.000 0.006 0.000 0.879 1028 D CB 0.026 40.824 40.800 -0.004 0.000 0.906 1028 D HN 0.364 nan 8.370 nan 0.000 0.528 1029 E N -1.065 119.147 120.200 0.019 0.000 2.290 1029 E HA 0.610 4.971 4.350 0.018 0.000 0.274 1029 E C 0.324 176.939 176.600 0.025 0.000 0.889 1029 E CA -0.515 55.898 56.400 0.021 0.000 0.760 1029 E CB 1.680 31.394 29.700 0.024 0.000 1.206 1029 E HN -0.066 nan 8.360 nan 0.000 0.419 1030 A N 3.941 126.774 122.820 0.021 0.000 1.940 1030 A HA -0.246 4.084 4.320 0.018 0.000 0.219 1030 A C 1.511 179.113 177.584 0.030 0.000 1.176 1030 A CA 1.996 54.047 52.037 0.023 0.000 0.631 1030 A CB -0.673 18.338 19.000 0.017 0.000 0.814 1030 A HN 0.794 nan 8.150 nan 0.000 0.446 1031 E N 0.053 120.272 120.200 0.032 0.000 2.331 1031 E HA -0.142 4.219 4.350 0.018 0.000 0.199 1031 E C 1.384 178.017 176.600 0.054 0.000 1.008 1031 E CA 1.125 57.550 56.400 0.040 0.000 0.843 1031 E CB -0.442 29.278 29.700 0.033 0.000 0.761 1031 E HN 0.645 nan 8.360 nan 0.000 0.507 1032 L N 0.787 122.041 121.223 0.052 0.000 2.592 1032 L HA 0.108 4.459 4.340 0.018 0.000 0.227 1032 L C 0.579 177.491 176.870 0.069 0.000 1.127 1032 L CA -0.451 54.429 54.840 0.066 0.000 0.884 1032 L CB 0.034 42.130 42.059 0.061 0.000 1.065 1032 L HN 0.173 nan 8.230 nan 0.000 0.457 1033 L N 1.655 122.909 121.223 0.052 0.000 2.540 1033 L HA -0.015 4.335 4.340 0.018 0.000 0.276 1033 L C -0.164 176.728 176.870 0.037 0.000 1.212 1033 L CA 0.801 55.666 54.840 0.041 0.000 0.893 1033 L CB 0.759 42.829 42.059 0.019 0.000 1.138 1033 L HN 0.050 nan 8.230 nan 0.000 0.491 1034 L N 6.762 128.010 121.223 0.042 0.000 2.487 1034 L HA 0.460 4.811 4.340 0.018 0.000 0.261 1034 L C -2.420 174.477 176.870 0.044 0.000 1.223 1034 L CA -0.922 53.929 54.840 0.018 0.000 0.883 1034 L CB 1.179 43.301 42.059 0.105 0.000 1.065 1034 L HN 0.357 nan 8.230 nan 0.000 0.488 1035 P HA 0.289 nan 4.420 nan 0.000 0.274 1035 P C 0.559 177.678 177.300 -0.301 0.000 1.246 1035 P CA -0.386 62.619 63.100 -0.159 0.000 0.795 1035 P CB 0.800 32.399 31.700 -0.168 0.000 1.006 1036 R N 1.391 121.475 120.500 -0.692 0.000 2.096 1036 R HA -0.228 4.122 4.340 0.018 0.000 0.240 1036 R C 1.354 177.479 176.300 -0.292 0.000 1.139 1036 R CA 2.621 58.261 56.100 -0.766 0.000 0.952 1036 R CB -0.798 28.930 30.300 -0.954 0.000 0.854 1036 R HN 0.648 nan 8.270 nan 0.000 0.436 1037 D N -0.313 119.939 120.400 -0.247 0.000 2.106 1037 D HA -0.183 4.468 4.640 0.018 0.000 0.191 1037 D C 1.910 178.119 176.300 -0.153 0.000 0.997 1037 D CA 1.572 55.481 54.000 -0.151 0.000 0.834 1037 D CB -0.567 40.147 40.800 -0.143 0.000 0.956 1037 D HN 0.124 nan 8.370 nan 0.000 0.448 1038 V N 0.475 120.223 119.914 -0.276 0.000 2.255 1038 V HA -0.246 3.884 4.120 0.018 0.000 0.247 1038 V C 2.734 178.503 176.094 -0.542 0.000 1.051 1038 V CA 1.507 63.494 62.300 -0.523 0.000 1.018 1038 V CB -0.556 30.817 31.823 -0.749 0.000 0.641 1038 V HN 0.201 nan 8.190 nan 0.000 0.445 1039 V N -0.129 119.618 119.914 -0.278 0.000 2.252 1039 V HA -0.337 3.793 4.120 0.018 0.000 0.249 1039 V C 2.455 178.681 176.094 0.220 0.000 1.056 1039 V CA 2.430 64.783 62.300 0.089 0.000 1.022 1039 V CB -0.704 31.274 31.823 0.258 0.000 0.641 1039 V HN 0.621 nan 8.190 nan 0.000 0.445 1040 E N -1.011 119.271 120.200 0.136 0.000 2.110 1040 E HA -0.274 4.087 4.350 0.018 0.000 0.193 1040 E C 2.122 178.848 176.600 0.210 0.000 0.988 1040 E CA 1.538 58.041 56.400 0.172 0.000 0.804 1040 E CB -0.210 29.555 29.700 0.109 0.000 0.745 1040 E HN 0.784 nan 8.360 nan 0.000 0.458 1041 H N -0.297 118.824 119.070 0.085 0.000 2.299 1041 H HA -0.164 4.403 4.556 0.019 0.000 0.302 1041 H C 1.574 177.090 175.328 0.314 0.000 1.078 1041 H CA 1.875 58.005 56.048 0.136 0.000 1.323 1041 H CB -0.165 29.628 29.762 0.053 0.000 1.381 1041 H HN 0.158 nan 8.280 nan 0.000 0.498 1042 W N 0.819 122.152 121.300 0.055 0.000 2.338 1042 W HA -0.147 4.523 4.660 0.018 0.000 0.304 1042 W C 2.426 179.007 176.519 0.102 0.000 1.212 1042 W CA 0.830 58.146 57.345 -0.049 0.000 1.264 1042 W CB -1.116 28.201 29.460 -0.239 0.000 1.142 1042 W HN 0.287 nan 8.180 nan 0.000 0.512 1043 L N -1.126 120.397 121.223 0.501 0.000 2.046 1043 L HA -0.267 4.084 4.340 0.018 0.000 0.208 1043 L C 2.710 179.712 176.870 0.220 0.000 1.077 1043 L CA 1.753 56.835 54.840 0.403 0.000 0.747 1043 L CB -1.154 41.087 42.059 0.304 0.000 0.896 1043 L HN 0.084 nan 8.230 nan 0.000 0.432 1044 H N 0.435 119.558 119.070 0.089 0.000 2.387 1044 H HA -0.028 4.539 4.556 0.019 0.000 0.299 1044 H C 1.248 176.567 175.328 -0.015 0.000 1.090 1044 H CA 1.029 57.088 56.048 0.019 0.000 1.332 1044 H CB 0.108 29.858 29.762 -0.020 0.000 1.386 1044 H HN 0.321 nan 8.280 nan 0.000 0.516 1057 L N 3.446 124.726 121.223 0.095 0.000 2.490 1057 L HA 0.367 4.717 4.340 0.018 0.000 0.274 1057 L C -1.654 175.288 176.870 0.119 0.000 1.201 1057 L CA -0.445 54.460 54.840 0.109 0.000 0.869 1057 L CB -0.301 41.823 42.059 0.107 0.000 1.123 1057 L HN 0.541 nan 8.230 nan 0.000 0.484 1058 P HA 0.148 nan 4.420 nan 0.000 0.277 1058 P C -0.952 176.371 177.300 0.037 0.000 1.240 1058 P CA -0.478 62.664 63.100 0.069 0.000 0.798 1058 P CB 1.296 33.013 31.700 0.029 0.000 0.979 1059 L N 3.186 124.393 121.223 -0.026 0.000 2.305 1059 L HA 0.363 4.714 4.340 0.018 0.000 0.284 1059 L C 0.028 176.803 176.870 -0.158 0.000 1.013 1059 L CA -0.465 54.323 54.840 -0.087 0.000 0.819 1059 L CB 0.976 42.960 42.059 -0.125 0.000 1.227 1059 L HN 0.573 nan 8.230 nan 0.000 0.417 1060 N N 4.445 123.025 118.700 -0.200 0.000 2.629 1060 N HA 0.492 5.243 4.740 0.018 0.000 0.279 1060 N C -1.204 174.128 175.510 -0.297 0.000 1.344 1060 N CA -0.855 52.039 53.050 -0.260 0.000 0.789 1060 N CB 1.195 39.508 38.487 -0.289 0.000 1.508 1060 N HN 0.173 nan 8.380 nan 0.000 0.516 1061 I N 1.282 121.674 120.570 -0.297 0.000 2.312 1061 I HA 0.233 4.413 4.170 0.018 0.000 0.291 1061 I C 0.532 176.553 176.117 -0.159 0.000 1.031 1061 I CA -0.046 61.074 61.300 -0.301 0.000 1.293 1061 I CB -0.294 37.542 38.000 -0.273 0.000 1.403 1061 I HN 0.836 nan 8.210 nan 0.000 0.484 1062 N N 6.172 124.792 118.700 -0.132 0.000 2.707 1062 N HA -0.280 4.471 4.740 0.018 0.000 0.253 1062 N C 0.600 176.127 175.510 0.029 0.000 0.998 1062 N CA 0.955 53.986 53.050 -0.033 0.000 0.751 1062 N CB -0.940 37.609 38.487 0.104 0.000 0.920 1062 N HN 0.751 nan 8.380 nan 0.000 0.539 1063 H N -3.223 115.864 119.070 0.028 0.000 3.395 1063 H HA -0.217 4.350 4.556 0.018 0.000 0.222 1063 H C -0.276 175.012 175.328 -0.066 0.000 1.099 1063 H CA 1.356 57.423 56.048 0.033 0.000 1.182 1063 H CB -1.409 28.450 29.762 0.161 0.000 1.188 1063 H HN 0.553 nan 8.280 nan 0.000 0.317 1064 D N 1.555 121.944 120.400 -0.018 0.000 2.336 1064 D HA 0.061 4.712 4.640 0.018 0.000 0.249 1064 D C 0.852 177.077 176.300 -0.125 0.000 1.213 1064 D CA -0.210 53.763 54.000 -0.045 0.000 0.870 1064 D CB 0.493 41.270 40.800 -0.039 0.000 1.076 1064 D HN 0.071 nan 8.370 nan 0.000 0.483 1065 D N 1.791 122.122 120.400 -0.115 0.000 2.351 1065 D HA -0.121 4.530 4.640 0.018 0.000 0.216 1065 D C 1.622 177.840 176.300 -0.136 0.000 0.968 1065 D CA 0.940 54.857 54.000 -0.137 0.000 0.899 1065 D CB 0.125 40.874 40.800 -0.085 0.000 0.907 1065 D HN 0.529 nan 8.370 nan 0.000 0.514 1066 T N -3.065 111.401 114.554 -0.148 0.000 3.086 1066 T HA 0.390 4.750 4.350 0.018 0.000 0.250 1066 T C 1.000 175.491 174.700 -0.349 0.000 1.074 1066 T CA -0.060 61.919 62.100 -0.202 0.000 0.988 1066 T CB 0.417 69.181 68.868 -0.173 0.000 0.988 1066 T HN 0.016 nan 8.240 nan 0.000 0.530 1067 A N 1.221 123.873 122.820 -0.280 0.000 2.985 1067 A HA 0.661 4.991 4.320 0.018 0.000 0.303 1067 A C 0.039 177.550 177.584 -0.121 0.000 1.048 1067 A CA -0.525 51.339 52.037 -0.289 0.000 1.016 1067 A CB 0.081 18.996 19.000 -0.142 0.000 1.118 1067 A HN 0.349 nan 8.150 nan 0.000 0.529 1068 V N 1.226 121.084 119.914 -0.093 0.000 2.488 1068 V HA 0.178 4.309 4.120 0.018 0.000 0.277 1068 V C 1.331 177.435 176.094 0.017 0.000 1.046 1068 V CA 0.552 62.810 62.300 -0.069 0.000 0.986 1068 V CB 1.239 33.028 31.823 -0.057 0.000 0.989 1068 V HN 0.689 nan 8.190 nan 0.000 0.475 1069 V N 1.515 121.338 119.914 -0.152 0.000 3.477 1069 V HA 0.821 4.952 4.120 0.018 0.000 0.297 1069 V C 0.613 176.619 176.094 -0.147 0.000 1.433 1069 V CA 0.844 62.997 62.300 -0.244 0.000 1.052 1069 V CB -0.035 31.322 31.823 -0.778 0.000 0.895 1069 V HN 1.037 nan 8.190 nan 0.000 0.438 1070 G N 0.240 108.975 108.800 -0.109 0.000 2.393 1070 G HA2 0.468 4.438 3.960 0.018 0.000 0.264 1070 G HA3 0.468 4.438 3.960 0.018 0.000 0.264 1070 G C -1.250 173.626 174.900 -0.040 0.000 1.221 1070 G CA -0.040 45.001 45.100 -0.098 0.000 0.912 1070 G HN 0.976 nan 8.290 nan 0.000 0.483 1071 H N -1.754 117.283 119.070 -0.055 0.000 2.990 1071 H HA 0.702 5.267 4.556 0.014 0.000 0.343 1071 H C -1.465 173.849 175.328 -0.023 0.000 1.270 1071 H CA -0.805 55.226 56.048 -0.028 0.000 1.118 1071 H CB 1.368 31.126 29.762 -0.007 0.000 1.861 1071 H HN 0.521 nan 8.280 nan 0.000 0.544 1072 V N 1.351 121.339 119.914 0.124 0.000 2.432 1072 V HA 0.309 4.440 4.120 0.018 0.000 0.275 1072 V C 1.218 177.463 176.094 0.253 0.000 1.043 1072 V CA 0.331 62.677 62.300 0.077 0.000 0.925 1072 V CB 0.565 32.414 31.823 0.044 0.000 0.985 1072 V HN 0.980 nan 8.190 nan 0.000 0.466 1073 A N 3.974 126.924 122.820 0.217 0.000 2.095 1073 A HA 0.745 5.075 4.320 0.018 0.000 0.212 1073 A C 0.961 178.706 177.584 0.268 0.000 1.162 1073 A CA 0.825 53.062 52.037 0.334 0.000 0.753 1073 A CB 0.183 19.419 19.000 0.393 0.000 0.840 1073 A HN 1.258 nan 8.150 nan 0.000 0.468 1074 A N -0.835 122.104 122.820 0.198 0.000 2.577 1074 A HA 0.698 5.028 4.320 0.018 0.000 0.297 1074 A C -1.011 176.623 177.584 0.084 0.000 1.060 1074 A CA -0.359 51.779 52.037 0.168 0.000 0.697 1074 A CB 0.774 19.946 19.000 0.287 0.000 1.281 1074 A HN 0.143 nan 8.150 nan 0.000 0.402 1075 M N 1.278 120.901 119.600 0.037 0.000 2.393 1075 M HA 0.576 5.067 4.480 0.018 0.000 0.299 1075 M C -0.870 175.434 176.300 0.007 0.000 1.103 1075 M CA -0.300 54.984 55.300 -0.027 0.000 0.910 1075 M CB 2.517 35.035 32.600 -0.136 0.000 1.659 1075 M HN 0.852 nan 8.290 nan 0.000 0.445 1076 Q N 1.024 120.835 119.800 0.019 0.000 2.295 1076 Q HA 0.387 4.737 4.340 0.018 0.000 0.268 1076 Q C -1.518 174.516 176.000 0.056 0.000 1.010 1076 Q CA -0.299 55.525 55.803 0.034 0.000 0.856 1076 Q CB 2.653 31.400 28.738 0.014 0.000 1.349 1076 Q HN 0.701 nan 8.270 nan 0.000 0.412 1077 S N 2.428 118.187 115.700 0.098 0.000 2.489 1077 S HA 0.667 5.148 4.470 0.018 0.000 0.277 1077 S C -0.347 174.347 174.600 0.157 0.000 1.230 1077 S CA -0.345 57.959 58.200 0.173 0.000 1.053 1077 S CB 0.227 63.569 63.200 0.236 0.000 0.955 1077 S HN 0.485 nan 8.310 nan 0.000 0.488 1078 V N 3.858 123.878 119.914 0.177 0.000 3.164 1078 V HA 0.637 4.767 4.120 0.018 0.000 0.313 1078 V C 1.530 177.758 176.094 0.223 0.000 1.188 1078 V CA -1.041 61.350 62.300 0.152 0.000 1.058 1078 V CB 1.142 33.018 31.823 0.089 0.000 1.110 1078 V HN 0.899 nan 8.190 nan 0.000 0.453 1079 R N -0.243 120.357 120.500 0.166 0.000 2.140 1079 R HA -0.207 4.144 4.340 0.018 0.000 0.250 1079 R C 1.331 177.752 176.300 0.201 0.000 1.150 1079 R CA 2.794 58.994 56.100 0.166 0.000 0.966 1079 R CB -0.239 30.121 30.300 0.101 0.000 0.869 1079 R HN 0.931 nan 8.270 nan 0.000 0.445 1080 D N -1.433 119.050 120.400 0.138 0.000 2.367 1080 D HA 0.194 4.845 4.640 0.018 0.000 0.207 1080 D C 0.740 176.880 176.300 -0.266 0.000 1.034 1080 D CA 1.054 55.048 54.000 -0.010 0.000 0.861 1080 D CB 1.169 41.891 40.800 -0.130 0.000 0.943 1080 D HN 0.489 nan 8.370 nan 0.000 0.515 1081 G N 0.183 108.779 108.800 -0.340 0.000 2.333 1081 G HA2 0.234 4.205 3.960 0.018 0.000 0.288 1081 G HA3 0.234 4.205 3.960 0.018 0.000 0.288 1081 G C -2.092 172.610 174.900 -0.330 0.000 1.286 1081 G CA -0.930 43.566 45.100 -1.006 0.000 0.865 1081 G HN 0.064 nan 8.290 nan 0.000 0.506 1082 L N 0.876 121.985 121.223 -0.190 0.000 2.260 1082 L HA 0.828 5.178 4.340 0.018 0.000 0.289 1082 L C -0.927 175.932 176.870 -0.018 0.000 1.057 1082 L CA -0.997 53.847 54.840 0.006 0.000 0.811 1082 L CB 0.415 42.499 42.059 0.043 0.000 1.184 1082 L HN 0.496 nan 8.230 nan 0.000 0.429 1083 F N 6.106 125.879 119.950 -0.294 0.000 2.450 1083 F HA 0.675 5.212 4.527 0.016 0.000 0.332 1083 F C -0.041 175.534 175.800 -0.376 0.000 1.093 1083 F CA -0.610 57.041 58.000 -0.582 0.000 1.003 1083 F CB 1.169 39.611 39.000 -0.930 0.000 1.151 1083 F HN 0.806 nan 8.300 nan 0.000 0.474 1084 C N 7.062 125.929 119.300 -0.723 0.000 2.994 1084 C HA 0.838 5.308 4.460 0.018 0.000 0.304 1084 C C -2.064 172.715 174.990 -0.351 0.000 1.273 1084 C CA -0.984 57.841 59.018 -0.321 0.000 1.537 1084 C CB 1.432 29.007 27.740 -0.274 0.000 2.001 1084 C HN 0.934 nan 8.230 nan 0.000 0.471 1085 L N 2.846 124.031 121.223 -0.064 0.000 2.406 1085 L HA 0.796 5.146 4.340 0.018 0.000 0.272 1085 L C 0.077 176.941 176.870 -0.010 0.000 0.980 1085 L CA 0.491 55.327 54.840 -0.007 0.000 0.831 1085 L CB 1.118 43.251 42.059 0.124 0.000 1.253 1085 L HN 1.274 nan 8.230 nan 0.000 0.406 1086 G N 2.817 111.576 108.800 -0.068 0.000 2.788 1086 G HA2 0.605 4.576 3.960 0.018 0.000 0.293 1086 G HA3 0.605 4.576 3.960 0.018 0.000 0.293 1086 G C -1.555 173.217 174.900 -0.214 0.000 1.305 1086 G CA -0.444 44.576 45.100 -0.132 0.000 1.005 1086 G HN 0.667 nan 8.290 nan 0.000 0.496 1087 C N 0.635 119.674 119.300 -0.435 0.000 2.505 1087 C HA 0.568 5.039 4.460 0.018 0.000 0.342 1087 C C -0.378 174.348 174.990 -0.440 0.000 1.121 1087 C CA -0.514 58.142 59.018 -0.604 0.000 1.306 1087 C CB 0.216 27.445 27.740 -0.853 0.000 1.897 1087 C HN 0.537 nan 8.230 nan 0.000 0.446 1088 V N 6.901 126.656 119.914 -0.266 0.000 2.405 1088 V HA 0.293 4.424 4.120 0.018 0.000 0.264 1088 V C 1.395 177.416 176.094 -0.121 0.000 1.048 1088 V CA 0.845 63.070 62.300 -0.125 0.000 0.966 1088 V CB 0.827 32.678 31.823 0.047 0.000 1.015 1088 V HN 1.016 nan 8.190 nan 0.000 0.477 1089 T N -0.234 114.262 114.554 -0.097 0.000 2.975 1089 T HA 0.083 4.444 4.350 0.018 0.000 0.257 1089 T C 1.019 175.715 174.700 -0.008 0.000 1.003 1089 T CA 0.387 62.455 62.100 -0.053 0.000 0.932 1089 T CB 0.290 69.142 68.868 -0.027 0.000 1.087 1089 T HN 0.506 nan 8.240 nan 0.000 0.512 1090 S N 3.305 119.008 115.700 0.006 0.000 2.571 1090 S HA 0.167 4.648 4.470 0.018 0.000 0.297 1090 S C -1.498 173.102 174.600 0.001 0.000 1.234 1090 S CA -1.008 57.205 58.200 0.021 0.000 1.120 1090 S CB 0.721 63.932 63.200 0.018 0.000 0.923 1090 S HN 0.114 nan 8.310 nan 0.000 0.504 1091 P HA -0.034 nan 4.420 nan 0.000 0.216 1091 P C 1.424 178.682 177.300 -0.069 0.000 1.153 1091 P CA 0.984 64.063 63.100 -0.035 0.000 0.848 1091 P CB 0.143 31.834 31.700 -0.015 0.000 0.787 1092 R N -1.732 118.741 120.500 -0.046 0.000 2.073 1092 R HA -0.148 4.202 4.340 0.018 0.000 0.234 1092 R C 2.225 178.372 176.300 -0.254 0.000 1.134 1092 R CA 1.417 57.475 56.100 -0.069 0.000 0.952 1092 R CB -1.042 29.314 30.300 0.093 0.000 0.850 1092 R HN 0.172 nan 8.270 nan 0.000 0.433 1093 F N 1.297 120.859 119.950 -0.645 0.000 2.102 1093 F HA -0.137 4.398 4.527 0.013 0.000 0.298 1093 F C 1.805 177.357 175.800 -0.412 0.000 1.105 1093 F CA 1.389 58.883 58.000 -0.843 0.000 1.239 1093 F CB -0.264 38.174 39.000 -0.937 0.000 0.991 1093 F HN -0.081 nan 8.300 nan 0.000 0.474 1094 L N 0.063 121.080 121.223 -0.342 0.000 2.083 1094 L HA -0.193 4.157 4.340 0.018 0.000 0.209 1094 L C 2.452 179.112 176.870 -0.351 0.000 1.083 1094 L CA 1.737 56.364 54.840 -0.356 0.000 0.752 1094 L CB -0.749 41.212 42.059 -0.162 0.000 0.899 1094 L HN 0.182 nan 8.230 nan 0.000 0.433 1095 E N 1.001 121.039 120.200 -0.271 0.000 2.072 1095 E HA -0.197 4.164 4.350 0.018 0.000 0.191 1095 E C 2.043 178.475 176.600 -0.281 0.000 0.985 1095 E CA 1.406 57.670 56.400 -0.225 0.000 0.801 1095 E CB -0.212 29.398 29.700 -0.150 0.000 0.750 1095 E HN 0.426 nan 8.360 nan 0.000 0.452 1096 I N -0.224 120.145 120.570 -0.334 0.000 2.179 1096 I HA -0.246 3.935 4.170 0.018 0.000 0.242 1096 I C 2.236 178.073 176.117 -0.467 0.000 1.088 1096 I CA 0.879 61.975 61.300 -0.339 0.000 1.357 1096 I CB -0.264 37.556 38.000 -0.300 0.000 1.051 1096 I HN 0.053 nan 8.210 nan 0.000 0.409 1097 V N 0.814 120.353 119.914 -0.625 0.000 2.343 1097 V HA -0.301 3.830 4.120 0.018 0.000 0.247 1097 V C 2.639 178.358 176.094 -0.625 0.000 1.051 1097 V CA 1.927 63.790 62.300 -0.727 0.000 1.036 1097 V CB -0.807 30.602 31.823 -0.690 0.000 0.654 1097 V HN 0.414 nan 8.190 nan 0.000 0.451 1098 R N 0.045 120.285 120.500 -0.432 0.000 2.094 1098 R HA -0.192 4.159 4.340 0.018 0.000 0.239 1098 R C 2.615 178.725 176.300 -0.316 0.000 1.137 1098 R CA 1.762 57.670 56.100 -0.319 0.000 0.943 1098 R CB -0.197 29.962 30.300 -0.235 0.000 0.850 1098 R HN 0.415 nan 8.270 nan 0.000 0.433 1099 R N -0.041 120.276 120.500 -0.305 0.000 2.081 1099 R HA -0.104 4.247 4.340 0.018 0.000 0.235 1099 R C 2.239 178.358 176.300 -0.303 0.000 1.131 1099 R CA 1.427 57.373 56.100 -0.255 0.000 0.960 1099 R CB -0.714 29.457 30.300 -0.216 0.000 0.856 1099 R HN 0.319 nan 8.270 nan 0.000 0.436 1100 A N 1.777 124.322 122.820 -0.459 0.000 1.898 1100 A HA -0.169 4.162 4.320 0.018 0.000 0.216 1100 A C 2.415 179.694 177.584 -0.507 0.000 1.181 1100 A CA 1.847 53.570 52.037 -0.524 0.000 0.620 1100 A CB -0.601 17.899 19.000 -0.834 0.000 0.819 1100 A HN 0.472 nan 8.150 nan 0.000 0.442 1101 S N 0.151 115.468 115.700 -0.638 0.000 2.402 1101 S HA -0.206 4.274 4.470 0.018 0.000 0.233 1101 S C 1.423 175.939 174.600 -0.140 0.000 1.030 1101 S CA 1.503 59.526 58.200 -0.296 0.000 1.003 1101 S CB -0.471 62.588 63.200 -0.236 0.000 0.813 1101 S HN 0.550 nan 8.310 nan 0.000 0.477 1102 E N 1.227 121.328 120.200 -0.166 0.000 2.338 1102 E HA 0.029 4.389 4.350 0.018 0.000 0.197 1102 E C 0.854 177.410 176.600 -0.072 0.000 1.007 1102 E CA 0.703 57.040 56.400 -0.104 0.000 0.849 1102 E CB -0.072 29.562 29.700 -0.109 0.000 0.774 1102 E HN 0.550 nan 8.360 nan 0.000 0.506 1103 K N 0.525 120.880 120.400 -0.075 0.000 2.618 1103 K HA 0.156 4.487 4.320 0.018 0.000 0.207 1103 K C 0.011 176.614 176.600 0.005 0.000 1.058 1103 K CA -0.090 56.174 56.287 -0.037 0.000 1.086 1103 K CB 0.938 33.410 32.500 -0.048 0.000 0.827 1103 K HN -0.138 nan 8.250 nan 0.000 0.481 1104 S N 1.034 116.751 115.700 0.028 0.000 2.456 1104 S HA 0.212 4.692 4.470 0.018 0.000 0.316 1104 S C 0.889 175.509 174.600 0.034 0.000 1.089 1104 S CA -0.451 57.788 58.200 0.065 0.000 1.101 1104 S CB 1.172 64.466 63.200 0.156 0.000 0.995 1104 S HN 0.046 nan 8.310 nan 0.000 0.468 1105 E N 3.181 123.394 120.200 0.020 0.000 2.110 1105 E HA -0.102 4.258 4.350 0.018 0.000 0.193 1105 E C 1.693 178.300 176.600 0.011 0.000 0.988 1105 E CA 0.760 57.167 56.400 0.010 0.000 0.804 1105 E CB -0.216 29.487 29.700 0.005 0.000 0.745 1105 E HN 0.702 nan 8.360 nan 0.000 0.458 1106 L N 0.500 121.729 121.223 0.010 0.000 2.017 1106 L HA -0.158 4.192 4.340 0.018 0.000 0.208 1106 L C 2.317 179.199 176.870 0.018 0.000 1.073 1106 L CA 1.340 56.183 54.840 0.005 0.000 0.745 1106 L CB -0.558 41.492 42.059 -0.016 0.000 0.894 1106 L HN -0.091 nan 8.230 nan 0.000 0.432 1107 V N -1.111 118.823 119.914 0.033 0.000 2.407 1107 V HA -0.267 3.864 4.120 0.018 0.000 0.248 1107 V C 2.602 178.711 176.094 0.025 0.000 1.055 1107 V CA 1.820 64.144 62.300 0.040 0.000 1.049 1107 V CB -0.628 31.233 31.823 0.063 0.000 0.662 1107 V HN 0.489 nan 8.190 nan 0.000 0.455 1108 S N -0.635 115.075 115.700 0.017 0.000 2.399 1108 S HA -0.202 4.279 4.470 0.018 0.000 0.231 1108 S C 2.077 176.684 174.600 0.012 0.000 1.022 1108 S CA 1.369 59.574 58.200 0.009 0.000 0.983 1108 S CB -0.315 62.887 63.200 0.003 0.000 0.803 1108 S HN 0.502 nan 8.310 nan 0.000 0.480 1109 R N 0.675 121.183 120.500 0.015 0.000 2.237 1109 R HA 0.123 4.474 4.340 0.018 0.000 0.219 1109 R C 1.288 177.602 176.300 0.023 0.000 1.080 1109 R CA 0.541 56.650 56.100 0.015 0.000 0.995 1109 R CB -0.416 29.892 30.300 0.013 0.000 0.875 1109 R HN 0.447 nan 8.270 nan 0.000 0.462 1110 G N 0.385 109.205 108.800 0.034 0.000 2.855 1110 G HA2 -0.225 3.745 3.960 0.018 0.000 0.352 1110 G HA3 -0.225 3.745 3.960 0.018 0.000 0.352 1110 G C -2.465 172.477 174.900 0.070 0.000 1.415 1110 G CA -0.551 44.581 45.100 0.052 0.000 0.871 1110 G HN 0.135 nan 8.290 nan 0.000 0.543 1111 P HA 0.551 nan 4.420 nan 0.000 0.282 1111 P C 0.812 178.128 177.300 0.026 0.000 1.287 1111 P CA 0.221 63.376 63.100 0.091 0.000 0.792 1111 P CB 0.854 32.641 31.700 0.145 0.000 1.163 1112 V N -2.957 116.952 119.914 -0.008 0.000 3.596 1112 V HA 0.276 4.406 4.120 0.018 0.000 0.288 1112 V C 1.689 177.768 176.094 -0.025 0.000 1.021 1112 V CA 0.388 62.678 62.300 -0.016 0.000 1.020 1112 V CB -0.902 30.908 31.823 -0.020 0.000 1.243 1112 V HN 0.947 nan 8.190 nan 0.000 0.433 1113 S N 0.713 116.403 115.700 -0.018 0.000 3.746 1113 S HA -0.276 4.205 4.470 0.018 0.000 0.538 1113 S C -0.183 174.409 174.600 -0.014 0.000 0.922 1113 S CA 1.984 60.175 58.200 -0.015 0.000 3.394 1113 S CB -3.236 59.954 63.200 -0.016 0.000 2.350 1113 S HN 1.130 nan 8.310 nan 0.000 0.497 1114 P HA 0.505 nan 4.420 nan 0.000 0.278 1114 P C -0.213 177.073 177.300 -0.022 0.000 1.502 1114 P CA -0.288 62.805 63.100 -0.012 0.000 1.114 1114 P CB -0.090 31.608 31.700 -0.003 0.000 1.541 1115 L N 1.346 122.539 121.223 -0.050 0.000 2.426 1115 L HA 0.156 4.506 4.340 0.018 0.000 0.271 1115 L C 1.141 178.005 176.870 -0.010 0.000 1.169 1115 L CA -0.378 54.410 54.840 -0.088 0.000 0.836 1115 L CB 0.548 42.444 42.059 -0.272 0.000 1.112 1115 L HN 0.099 nan 8.230 nan 0.000 0.465 1116 Q N 3.824 123.639 119.800 0.024 0.000 2.293 1116 Q HA 0.389 4.739 4.340 0.018 0.000 0.251 1116 Q C -2.442 173.640 176.000 0.136 0.000 0.930 1116 Q CA -2.072 53.762 55.803 0.052 0.000 0.893 1116 Q CB 0.352 29.100 28.738 0.018 0.000 1.215 1116 Q HN 0.320 nan 8.270 nan 0.000 0.425 1117 P HA -0.028 nan 4.420 nan 0.000 0.269 1117 P C -0.863 176.450 177.300 0.022 0.000 1.209 1117 P CA 0.293 63.448 63.100 0.092 0.000 0.776 1117 P CB 0.584 32.307 31.700 0.039 0.000 0.876 1118 D N 2.160 122.526 120.400 -0.056 0.000 2.527 1118 D HA 0.076 4.726 4.640 0.018 0.000 0.242 1118 D C 0.912 177.098 176.300 -0.191 0.000 1.285 1118 D CA -0.386 53.497 54.000 -0.195 0.000 0.886 1118 D CB 0.585 41.128 40.800 -0.429 0.000 1.402 1118 D HN 0.125 nan 8.370 nan 0.000 0.528 1119 K N 0.152 120.484 120.400 -0.113 0.000 2.032 1119 K HA -0.167 4.163 4.320 0.018 0.000 0.218 1119 K C 1.844 178.384 176.600 -0.100 0.000 1.054 1119 K CA 1.523 57.757 56.287 -0.088 0.000 0.941 1119 K CB 0.040 32.488 32.500 -0.088 0.000 0.720 1119 K HN 0.188 nan 8.250 nan 0.000 0.449 1120 V N 1.151 120.978 119.914 -0.144 0.000 2.255 1120 V HA -0.251 3.880 4.120 0.018 0.000 0.247 1120 V C 2.362 178.367 176.094 -0.148 0.000 1.051 1120 V CA 1.746 63.954 62.300 -0.155 0.000 1.018 1120 V CB -0.367 31.352 31.823 -0.173 0.000 0.641 1120 V HN 0.143 nan 8.190 nan 0.000 0.445 1121 V N -0.230 119.555 119.914 -0.216 0.000 2.332 1121 V HA -0.291 3.840 4.120 0.018 0.000 0.248 1121 V C 2.399 178.347 176.094 -0.243 0.000 1.055 1121 V CA 2.227 64.364 62.300 -0.271 0.000 1.038 1121 V CB -0.686 30.852 31.823 -0.476 0.000 0.651 1121 V HN 0.645 nan 8.190 nan 0.000 0.450 1122 E N -0.800 119.281 120.200 -0.199 0.000 2.072 1122 E HA -0.221 4.139 4.350 0.018 0.000 0.191 1122 E C 2.057 178.634 176.600 -0.039 0.000 0.985 1122 E CA 1.431 57.794 56.400 -0.062 0.000 0.801 1122 E CB -0.228 29.471 29.700 -0.002 0.000 0.750 1122 E HN 0.623 nan 8.360 nan 0.000 0.452 1123 F N 1.531 121.376 119.950 -0.176 0.000 2.134 1123 F HA -0.164 4.373 4.527 0.017 0.000 0.299 1123 F C 1.932 177.599 175.800 -0.221 0.000 1.097 1123 F CA 1.210 59.103 58.000 -0.177 0.000 1.264 1123 F CB -0.018 38.873 39.000 -0.181 0.000 1.001 1123 F HN -0.088 nan 8.300 nan 0.000 0.479 1124 L N -0.807 120.332 121.223 -0.139 0.000 2.046 1124 L HA -0.226 4.124 4.340 0.018 0.000 0.208 1124 L C 2.487 179.035 176.870 -0.536 0.000 1.077 1124 L CA 1.382 55.985 54.840 -0.396 0.000 0.747 1124 L CB -0.958 40.623 42.059 -0.797 0.000 0.896 1124 L HN 0.051 nan 8.230 nan 0.000 0.432 1125 S N 0.100 115.592 115.700 -0.347 0.000 2.382 1125 S HA -0.127 4.353 4.470 0.018 0.000 0.228 1125 S C 1.995 176.589 174.600 -0.011 0.000 1.027 1125 S CA 1.286 59.516 58.200 0.049 0.000 0.991 1125 S CB -0.579 62.726 63.200 0.176 0.000 0.823 1125 S HN 0.613 nan 8.310 nan 0.000 0.469 1126 G N 1.051 109.749 108.800 -0.169 0.000 2.395 1126 G HA2 -0.091 3.880 3.960 0.018 0.000 0.214 1126 G HA3 -0.091 3.880 3.960 0.018 0.000 0.214 1126 G C 1.570 176.259 174.900 -0.352 0.000 1.177 1126 G CA 0.851 45.817 45.100 -0.225 0.000 0.794 1126 G HN 0.521 nan 8.290 nan 0.000 0.532 1127 S N -0.216 115.099 115.700 -0.642 0.000 2.355 1127 S HA 0.005 4.486 4.470 0.018 0.000 0.222 1127 S C 0.576 174.663 174.600 -0.855 0.000 1.031 1127 S CA 0.719 58.367 58.200 -0.920 0.000 0.993 1127 S CB -0.253 62.057 63.200 -1.484 0.000 0.859 1127 S HN 0.458 nan 8.310 nan 0.000 0.453 1128 Y N 0.307 120.592 120.300 -0.023 0.000 2.635 1128 Y HA 0.583 5.145 4.550 0.020 0.000 0.373 1128 Y C 1.024 177.063 175.900 0.230 0.000 1.000 1128 Y CA -0.672 57.497 58.100 0.115 0.000 1.219 1128 Y CB -0.017 38.553 38.460 0.183 0.000 1.294 1128 Y HN 0.168 nan 8.280 nan 0.000 0.612 1129 A N 0.584 123.523 122.820 0.199 0.000 2.216 1129 A HA 0.259 4.589 4.320 0.018 0.000 0.214 1129 A C 1.346 179.032 177.584 0.171 0.000 1.160 1129 A CA 1.037 53.192 52.037 0.197 0.000 0.725 1129 A CB -0.361 18.698 19.000 0.098 0.000 0.784 1129 A HN 0.625 nan 8.150 nan 0.000 0.472 1130 G N -1.558 107.345 108.800 0.172 0.000 2.569 1130 G HA2 0.550 4.520 3.960 0.018 0.000 0.300 1130 G HA3 0.550 4.520 3.960 0.018 0.000 0.300 1130 G C -1.417 173.540 174.900 0.096 0.000 1.269 1130 G CA -0.467 44.707 45.100 0.122 0.000 0.959 1130 G HN 0.021 nan 8.290 nan 0.000 0.478 1131 L N 0.388 121.642 121.223 0.052 0.000 2.346 1131 L HA 0.779 5.130 4.340 0.018 0.000 0.274 1131 L C 0.131 177.026 176.870 0.041 0.000 1.007 1131 L CA -1.008 53.837 54.840 0.008 0.000 0.818 1131 L CB 1.934 43.959 42.059 -0.057 0.000 1.284 1131 L HN 0.512 nan 8.230 nan 0.000 0.424 1132 S N 3.057 118.780 115.700 0.039 0.000 2.736 1132 S HA 0.586 5.066 4.470 0.018 0.000 0.285 1132 S C -1.087 173.602 174.600 0.149 0.000 1.163 1132 S CA -0.529 57.745 58.200 0.123 0.000 1.025 1132 S CB 0.744 64.074 63.200 0.217 0.000 1.030 1132 S HN 0.488 nan 8.310 nan 0.000 0.486 1133 L N 4.555 125.868 121.223 0.150 0.000 2.417 1133 L HA 0.714 5.064 4.340 0.018 0.000 0.268 1133 L C 0.019 176.990 176.870 0.168 0.000 1.158 1133 L CA 0.549 55.475 54.840 0.143 0.000 0.819 1133 L CB 1.615 43.762 42.059 0.147 0.000 1.112 1133 L HN 0.620 nan 8.230 nan 0.000 0.458 1134 S N 2.856 118.575 115.700 0.033 0.000 2.566 1134 S HA 0.789 5.269 4.470 0.018 0.000 0.324 1134 S C -0.762 173.804 174.600 -0.057 0.000 1.081 1134 S CA -0.124 57.989 58.200 -0.144 0.000 1.105 1134 S CB 0.044 62.774 63.200 -0.783 0.000 0.981 1134 S HN 0.962 nan 8.310 nan 0.000 0.464 1135 S N 4.022 119.736 115.700 0.024 0.000 2.661 1135 S HA 0.600 5.081 4.470 0.018 0.000 0.285 1135 S C -0.485 174.086 174.600 -0.049 0.000 1.138 1135 S CA -1.133 57.082 58.200 0.026 0.000 0.855 1135 S CB 1.127 64.474 63.200 0.245 0.000 1.136 1135 S HN 0.839 nan 8.310 nan 0.000 0.484 1136 R N 0.771 121.146 120.500 -0.209 0.000 2.623 1136 R HA 0.154 4.505 4.340 0.018 0.000 0.271 1136 R C 0.432 176.733 176.300 0.001 0.000 1.043 1136 R CA -0.260 55.733 56.100 -0.178 0.000 1.083 1136 R CB 0.400 30.476 30.300 -0.374 0.000 0.974 1136 R HN 0.750 nan 8.270 nan 0.000 0.436 1137 R N 2.657 123.167 120.500 0.015 0.000 2.734 1137 R HA -0.031 4.320 4.340 0.018 0.000 0.266 1137 R C -0.192 176.182 176.300 0.122 0.000 1.044 1137 R CA -0.041 56.099 56.100 0.066 0.000 1.128 1137 R CB 0.432 30.751 30.300 0.031 0.000 1.010 1137 R HN 0.739 nan 8.270 nan 0.000 0.461 1138 C N 3.351 122.731 119.300 0.133 0.000 2.688 1138 C HA 0.088 4.558 4.460 0.018 0.000 0.297 1138 C C -0.237 174.801 174.990 0.079 0.000 1.308 1138 C CA -0.604 58.499 59.018 0.141 0.000 1.726 1138 C CB -1.934 25.878 27.740 0.119 0.000 1.982 1138 C HN 0.932 nan 8.230 nan 0.000 0.604 1153 T N 1.467 115.928 114.554 -0.155 0.000 3.241 1153 T HA 0.519 4.879 4.350 0.018 0.000 0.387 1153 T C -1.807 172.713 174.700 -0.300 0.000 1.451 1153 T CA -1.144 60.864 62.100 -0.153 0.000 1.363 1153 T CB 1.190 70.015 68.868 -0.071 0.000 1.074 1153 T HN 0.427 nan 8.240 nan 0.000 0.598 1154 P HA 0.030 nan 4.420 nan 0.000 0.217 1154 P C -0.020 176.835 177.300 -0.742 0.000 1.151 1154 P CA 0.376 62.863 63.100 -1.023 0.000 0.828 1154 P CB -0.005 30.541 31.700 -1.922 0.000 0.788 1155 F N 0.714 120.564 119.950 -0.165 0.000 2.411 1155 F HA 0.235 4.773 4.527 0.018 0.000 0.355 1155 F C 1.734 177.499 175.800 -0.058 0.000 1.117 1155 F CA -0.417 57.553 58.000 -0.051 0.000 1.139 1155 F CB 0.686 39.709 39.000 0.038 0.000 1.120 1155 F HN -0.302 nan 8.300 nan 0.000 0.493 1156 K N 2.439 122.890 120.400 0.086 0.000 2.063 1156 K HA 0.110 4.440 4.320 0.018 0.000 0.204 1156 K C 0.536 177.215 176.600 0.131 0.000 1.039 1156 K CA 1.016 57.330 56.287 0.045 0.000 0.957 1156 K CB -0.186 32.283 32.500 -0.052 0.000 0.764 1156 K HN 0.830 nan 8.250 nan 0.000 0.447 1157 H N -2.683 116.465 119.070 0.130 0.000 2.932 1157 H HA 0.442 5.009 4.556 0.018 0.000 0.307 1157 H C -1.306 174.069 175.328 0.078 0.000 1.391 1157 H CA -0.906 55.194 56.048 0.087 0.000 1.130 1157 H CB 0.829 30.629 29.762 0.064 0.000 1.836 1157 H HN -0.219 nan 8.280 nan 0.000 0.522 1158 V N 0.442 120.500 119.914 0.239 0.000 2.604 1158 V HA 0.692 4.822 4.120 0.018 0.000 0.305 1158 V C -0.037 176.100 176.094 0.071 0.000 1.043 1158 V CA -0.323 62.042 62.300 0.109 0.000 0.888 1158 V CB 1.219 33.041 31.823 -0.002 0.000 0.995 1158 V HN 1.005 nan 8.190 nan 0.000 0.429 1159 A N 4.959 127.748 122.820 -0.052 0.000 2.342 1159 A HA 0.865 5.196 4.320 0.018 0.000 0.323 1159 A C -0.892 176.601 177.584 -0.150 0.000 1.125 1159 A CA -0.627 51.276 52.037 -0.223 0.000 0.785 1159 A CB 1.000 19.593 19.000 -0.679 0.000 1.221 1159 A HN 0.793 nan 8.150 nan 0.000 0.463 1160 L N 1.973 123.109 121.223 -0.144 0.000 2.305 1160 L HA 0.508 4.859 4.340 0.018 0.000 0.281 1160 L C 0.036 176.930 176.870 0.039 0.000 1.085 1160 L CA -0.403 54.421 54.840 -0.027 0.000 0.813 1160 L CB 0.562 42.583 42.059 -0.063 0.000 1.157 1160 L HN 0.959 nan 8.230 nan 0.000 0.436 1161 C N -0.349 119.068 119.300 0.195 0.000 3.285 1161 C HA 0.460 4.931 4.460 0.018 0.000 0.320 1161 C C 1.580 176.729 174.990 0.265 0.000 1.411 1161 C CA -0.252 58.919 59.018 0.256 0.000 1.429 1161 C CB 1.357 29.184 27.740 0.145 0.000 1.812 1161 C HN 0.850 nan 8.230 nan 0.000 0.454 1162 S N 0.406 116.219 115.700 0.190 0.000 2.402 1162 S HA 0.158 4.638 4.470 0.018 0.000 0.229 1162 S C 0.521 175.170 174.600 0.082 0.000 1.021 1162 S CA 1.434 59.685 58.200 0.084 0.000 0.974 1162 S CB -0.985 62.241 63.200 0.043 0.000 0.800 1162 S HN 2.067 nan 8.310 nan 0.000 0.484 1163 V N -2.199 117.775 119.914 0.100 0.000 3.036 1163 V HA 0.779 4.910 4.120 0.018 0.000 0.288 1163 V C -0.003 176.153 176.094 0.103 0.000 1.407 1163 V CA -0.803 61.552 62.300 0.092 0.000 0.983 1163 V CB 0.961 32.827 31.823 0.071 0.000 1.128 1163 V HN 0.325 nan 8.190 nan 0.000 0.439 1164 G N 1.179 110.040 108.800 0.101 0.000 2.504 1164 G HA2 0.534 4.505 3.960 0.018 0.000 0.288 1164 G HA3 0.534 4.505 3.960 0.018 0.000 0.288 1164 G C 0.250 175.208 174.900 0.097 0.000 1.182 1164 G CA -0.702 44.463 45.100 0.108 0.000 0.894 1164 G HN 0.834 nan 8.290 nan 0.000 0.521 1165 R N -0.544 120.017 120.500 0.101 0.000 2.161 1165 R HA 0.054 4.404 4.340 0.018 0.000 0.213 1165 R C 0.835 177.178 176.300 0.073 0.000 1.055 1165 R CA 0.378 56.526 56.100 0.080 0.000 0.996 1165 R CB 0.113 30.459 30.300 0.078 0.000 0.901 1165 R HN 0.361 nan 8.270 nan 0.000 0.456 1166 R N 1.479 122.030 120.500 0.084 0.000 2.357 1166 R HA 0.198 4.549 4.340 0.018 0.000 0.296 1166 R C -0.056 176.297 176.300 0.088 0.000 1.052 1166 R CA -0.504 55.644 56.100 0.080 0.000 0.988 1166 R CB 0.958 31.308 30.300 0.084 0.000 1.025 1166 R HN -0.073 nan 8.270 nan 0.000 0.469 1167 R N 0.583 121.142 120.500 0.098 0.000 2.582 1167 R HA 0.147 4.497 4.340 0.018 0.000 0.271 1167 R C 0.938 177.307 176.300 0.116 0.000 1.078 1167 R CA 0.519 56.709 56.100 0.149 0.000 1.127 1167 R CB 0.849 31.292 30.300 0.239 0.000 1.038 1167 R HN 1.011 nan 8.270 nan 0.000 0.500 1168 G N 0.525 109.394 108.800 0.114 0.000 2.141 1168 G HA2 -0.299 3.672 3.960 0.018 0.000 0.242 1168 G HA3 -0.299 3.672 3.960 0.018 0.000 0.242 1168 G C 0.502 175.456 174.900 0.090 0.000 0.982 1168 G CA 0.630 45.753 45.100 0.038 0.000 0.662 1168 G HN 0.650 nan 8.290 nan 0.000 0.527 1169 T N -1.081 113.534 114.554 0.102 0.000 3.330 1169 T HA 0.564 4.925 4.350 0.018 0.000 0.249 1169 T C 0.876 175.636 174.700 0.100 0.000 0.980 1169 T CA 0.091 62.249 62.100 0.097 0.000 0.920 1169 T CB 0.567 69.481 68.868 0.077 0.000 1.065 1169 T HN 0.909 nan 8.240 nan 0.000 0.588 1170 L N 2.664 123.968 121.223 0.137 0.000 2.540 1170 L HA 0.470 4.820 4.340 0.018 0.000 0.276 1170 L C 0.333 177.280 176.870 0.128 0.000 1.212 1170 L CA -0.086 54.834 54.840 0.134 0.000 0.893 1170 L CB -0.248 41.894 42.059 0.137 0.000 1.138 1170 L HN 0.428 nan 8.230 nan 0.000 0.491 1171 A N 5.513 128.382 122.820 0.081 0.000 2.290 1171 A HA 0.644 4.975 4.320 0.018 0.000 0.310 1171 A C -0.777 176.789 177.584 -0.030 0.000 1.202 1171 A CA -0.550 51.466 52.037 -0.036 0.000 0.837 1171 A CB 0.790 19.740 19.000 -0.084 0.000 1.139 1171 A HN 0.558 nan 8.150 nan 0.000 0.509 1172 V N 3.874 123.758 119.914 -0.051 0.000 2.378 1172 V HA 0.309 4.439 4.120 0.018 0.000 0.288 1172 V C -1.089 175.004 176.094 -0.002 0.000 1.016 1172 V CA -0.317 62.014 62.300 0.051 0.000 0.840 1172 V CB 0.517 32.390 31.823 0.083 0.000 0.994 1172 V HN 0.791 nan 8.190 nan 0.000 0.431 1173 Y N 2.549 123.012 120.300 0.272 0.000 2.352 1173 Y HA 0.827 5.385 4.550 0.015 0.000 0.326 1173 Y C 0.844 176.993 175.900 0.414 0.000 1.166 1173 Y CA -0.071 58.190 58.100 0.268 0.000 1.182 1173 Y CB 2.177 40.740 38.460 0.172 0.000 1.216 1173 Y HN 0.757 nan 8.280 nan 0.000 0.474 1174 G N 1.262 110.353 108.800 0.485 0.000 2.547 1174 G HA2 0.278 4.248 3.960 0.018 0.000 0.291 1174 G HA3 0.278 4.248 3.960 0.018 0.000 0.291 1174 G C -0.412 174.633 174.900 0.242 0.000 1.471 1174 G CA -0.915 44.427 45.100 0.403 0.000 0.798 1174 G HN 0.379 nan 8.290 nan 0.000 0.504 1175 R N -0.448 120.096 120.500 0.073 0.000 2.200 1175 R HA 0.094 4.445 4.340 0.018 0.000 0.208 1175 R C -0.041 176.327 176.300 0.112 0.000 1.033 1175 R CA 0.597 56.749 56.100 0.087 0.000 1.000 1175 R CB 0.048 30.333 30.300 -0.026 0.000 0.906 1175 R HN 0.597 nan 8.270 nan 0.000 0.462 1176 D N 0.535 120.955 120.400 0.034 0.000 2.391 1176 D HA 0.168 4.819 4.640 0.018 0.000 0.245 1176 D C -1.660 174.476 176.300 -0.273 0.000 1.069 1176 D CA -2.336 51.592 54.000 -0.121 0.000 0.831 1176 D CB 2.138 42.928 40.800 -0.017 0.000 1.204 1176 D HN -0.212 nan 8.370 nan 0.000 0.503 1177 P HA -0.192 nan 4.420 nan 0.000 0.216 1177 P C 0.778 177.748 177.300 -0.551 0.000 1.150 1177 P CA 1.069 63.506 63.100 -1.106 0.000 0.837 1177 P CB 0.483 30.801 31.700 -2.303 0.000 0.786 1178 E N -0.690 119.334 120.200 -0.294 0.000 2.031 1178 E HA -0.186 4.175 4.350 0.018 0.000 0.193 1178 E C 1.977 178.626 176.600 0.082 0.000 0.994 1178 E CA 1.050 57.479 56.400 0.049 0.000 0.800 1178 E CB -1.080 28.712 29.700 0.153 0.000 0.752 1178 E HN 0.353 nan 8.360 nan 0.000 0.447 1179 W N 2.242 123.507 121.300 -0.057 0.000 2.338 1179 W HA -0.263 4.407 4.660 0.016 0.000 0.304 1179 W C 2.286 178.818 176.519 0.021 0.000 1.212 1179 W CA 2.803 60.143 57.345 -0.009 0.000 1.264 1179 W CB -0.284 29.177 29.460 0.001 0.000 1.142 1179 W HN -0.002 nan 8.180 nan 0.000 0.512 1180 V N -0.677 119.346 119.914 0.182 0.000 2.295 1180 V HA -0.275 3.855 4.120 0.018 0.000 0.246 1180 V C 2.203 178.356 176.094 0.099 0.000 1.049 1180 V CA 2.803 65.155 62.300 0.087 0.000 1.024 1180 V CB -2.096 29.863 31.823 0.226 0.000 0.648 1180 V HN 0.365 nan 8.190 nan 0.000 0.447 1181 T N -2.908 111.698 114.554 0.087 0.000 2.881 1181 T HA -0.212 4.149 4.350 0.018 0.000 0.270 1181 T C 1.918 176.652 174.700 0.058 0.000 1.068 1181 T CA 1.466 63.624 62.100 0.097 0.000 1.131 1181 T CB -0.576 68.288 68.868 -0.007 0.000 0.871 1181 T HN 0.471 nan 8.240 nan 0.000 0.479 1182 Q N 0.274 120.032 119.800 -0.071 0.000 2.515 1182 Q HA 0.160 4.511 4.340 0.018 0.000 0.212 1182 Q C 2.062 177.916 176.000 -0.243 0.000 0.970 1182 Q CA 0.503 56.221 55.803 -0.140 0.000 0.941 1182 Q CB -0.171 28.467 28.738 -0.166 0.000 0.998 1182 Q HN 0.408 nan 8.270 nan 0.000 0.518 1183 R N -0.853 119.450 120.500 -0.328 0.000 2.193 1183 R HA 0.047 4.397 4.340 0.018 0.000 0.213 1183 R C -0.070 175.954 176.300 -0.460 0.000 1.055 1183 R CA 0.302 56.086 56.100 -0.528 0.000 0.995 1183 R CB 0.100 29.936 30.300 -0.772 0.000 0.893 1183 R HN 0.021 nan 8.270 nan 0.000 0.459 1184 F N 1.829 121.725 119.950 -0.090 0.000 2.335 1184 F HA 0.294 4.831 4.527 0.017 0.000 0.365 1184 F C -1.184 174.601 175.800 -0.024 0.000 1.122 1184 F CA -2.682 55.324 58.000 0.009 0.000 1.151 1184 F CB 1.263 40.330 39.000 0.112 0.000 1.282 1184 F HN -0.059 nan 8.300 nan 0.000 0.513 1185 P HA -0.173 nan 4.420 nan 0.000 0.221 1185 P C 0.743 178.085 177.300 0.070 0.000 1.145 1185 P CA 1.263 64.389 63.100 0.043 0.000 0.795 1185 P CB 0.433 32.134 31.700 0.003 0.000 0.775 1186 D N -0.056 120.429 120.400 0.142 0.000 2.178 1186 D HA -0.003 4.648 4.640 0.018 0.000 0.202 1186 D C 1.155 177.512 176.300 0.094 0.000 0.974 1186 D CA 0.473 54.550 54.000 0.130 0.000 0.841 1186 D CB -0.205 40.715 40.800 0.200 0.000 0.953 1186 D HN 0.247 nan 8.370 nan 0.000 0.478 1187 L N 1.497 122.756 121.223 0.060 0.000 2.456 1187 L HA 0.081 4.432 4.340 0.018 0.000 0.272 1187 L C 1.170 178.013 176.870 -0.045 0.000 1.189 1187 L CA 0.001 54.804 54.840 -0.062 0.000 0.846 1187 L CB 0.671 42.589 42.059 -0.236 0.000 1.111 1187 L HN 0.013 nan 8.230 nan 0.000 0.475 1188 T N -0.857 113.667 114.554 -0.051 0.000 2.936 1188 T HA 0.482 4.842 4.350 0.018 0.000 0.282 1188 T C 1.047 175.720 174.700 -0.045 0.000 1.003 1188 T CA -0.212 61.867 62.100 -0.034 0.000 1.005 1188 T CB 1.824 70.680 68.868 -0.019 0.000 1.097 1188 T HN 0.604 nan 8.240 nan 0.000 0.532 1189 A N 1.037 123.838 122.820 -0.031 0.000 1.940 1189 A HA 0.138 4.468 4.320 0.018 0.000 0.219 1189 A C 2.607 180.169 177.584 -0.037 0.000 1.176 1189 A CA 2.057 54.077 52.037 -0.030 0.000 0.631 1189 A CB -1.579 17.410 19.000 -0.020 0.000 0.814 1189 A HN 1.279 nan 8.150 nan 0.000 0.446 1190 A N 0.000 122.800 122.820 -0.033 0.000 1.877 1190 A HA -0.196 4.135 4.320 0.018 0.000 0.216 1190 A C 1.807 179.362 177.584 -0.048 0.000 1.186 1190 A CA 1.896 53.913 52.037 -0.034 0.000 0.620 1190 A CB -0.666 18.321 19.000 -0.022 0.000 0.822 1190 A HN 0.462 nan 8.150 nan 0.000 0.443 1191 D N -0.365 120.000 120.400 -0.058 0.000 2.106 1191 D HA -0.174 4.477 4.640 0.018 0.000 0.191 1191 D C 2.182 178.417 176.300 -0.110 0.000 0.997 1191 D CA 1.403 55.348 54.000 -0.092 0.000 0.834 1191 D CB -0.377 40.345 40.800 -0.130 0.000 0.956 1191 D HN 0.435 nan 8.370 nan 0.000 0.448 1192 R N 0.519 120.960 120.500 -0.099 0.000 2.096 1192 R HA -0.101 4.249 4.340 0.018 0.000 0.235 1192 R C 1.766 178.031 176.300 -0.058 0.000 1.127 1192 R CA 1.049 57.112 56.100 -0.062 0.000 0.968 1192 R CB -0.204 30.080 30.300 -0.027 0.000 0.861 1192 R HN 0.286 nan 8.270 nan 0.000 0.440 1193 D N -0.075 120.281 120.400 -0.073 0.000 2.123 1193 D HA -0.116 4.535 4.640 0.018 0.000 0.196 1193 D C 1.901 178.126 176.300 -0.125 0.000 0.992 1193 D CA 1.586 55.524 54.000 -0.103 0.000 0.833 1193 D CB -0.375 40.379 40.800 -0.078 0.000 0.954 1193 D HN 0.384 nan 8.370 nan 0.000 0.455 1194 G N 0.746 109.492 108.800 -0.089 0.000 2.422 1194 G HA2 -0.173 3.798 3.960 0.018 0.000 0.218 1194 G HA3 -0.173 3.798 3.960 0.018 0.000 0.218 1194 G C 1.841 176.691 174.900 -0.084 0.000 1.146 1194 G CA 0.268 45.321 45.100 -0.077 0.000 0.769 1194 G HN 0.229 nan 8.290 nan 0.000 0.547 1195 L N -0.583 120.599 121.223 -0.067 0.000 2.068 1195 L HA 0.110 4.460 4.340 0.018 0.000 0.204 1195 L C 2.868 179.584 176.870 -0.257 0.000 1.076 1195 L CA 0.876 55.729 54.840 0.021 0.000 0.753 1195 L CB -0.393 41.758 42.059 0.153 0.000 0.910 1195 L HN 0.126 nan 8.230 nan 0.000 0.439 1196 R N 0.559 120.779 120.500 -0.468 0.000 2.091 1196 R HA -0.212 4.138 4.340 0.018 0.000 0.238 1196 R C 2.293 178.002 176.300 -0.985 0.000 1.136 1196 R CA 1.537 56.875 56.100 -1.270 0.000 0.959 1196 R CB -0.252 29.626 30.300 -0.703 0.000 0.856 1196 R HN 0.358 nan 8.270 nan 0.000 0.437 1197 A N 0.815 123.347 122.820 -0.480 0.000 1.883 1197 A HA -0.239 4.092 4.320 0.018 0.000 0.217 1197 A C 2.079 179.512 177.584 -0.251 0.000 1.186 1197 A CA 1.609 53.463 52.037 -0.304 0.000 0.624 1197 A CB -0.495 18.399 19.000 -0.177 0.000 0.822 1197 A HN 0.524 nan 8.150 nan 0.000 0.444 1198 Q N -0.745 118.937 119.800 -0.197 0.000 1.990 1198 Q HA -0.165 4.186 4.340 0.018 0.000 0.200 1198 Q C 2.093 178.119 176.000 0.044 0.000 0.980 1198 Q CA 1.552 57.326 55.803 -0.047 0.000 0.832 1198 Q CB -0.446 28.315 28.738 0.039 0.000 0.897 1198 Q HN 1.062 nan 8.270 nan 0.000 0.427 1199 W N 1.356 122.691 121.300 0.059 0.000 2.721 1199 W HA 0.071 4.737 4.660 0.010 0.000 0.245 1199 W C 0.318 176.892 176.519 0.092 0.000 1.276 1199 W CA -0.091 57.317 57.345 0.104 0.000 1.342 1199 W CB -0.268 29.271 29.460 0.131 0.000 1.135 1199 W HN 0.151 nan 8.180 nan 0.000 0.654 1211 G N 1.866 110.681 108.800 0.024 0.000 2.719 1211 G HA2 -0.020 3.951 3.960 0.018 0.000 0.686 1211 G HA3 -0.020 3.951 3.960 0.018 0.000 0.686 1211 G C -1.006 173.918 174.900 0.041 0.000 1.201 1211 G CA -0.176 44.941 45.100 0.029 0.000 0.768 1211 G HN 0.385 nan 8.290 nan 0.000 0.629 1212 D N 1.926 122.356 120.400 0.049 0.000 2.426 1212 D HA 0.183 4.833 4.640 0.018 0.000 0.261 1212 D C 0.130 176.482 176.300 0.086 0.000 1.245 1212 D CA -0.600 53.444 54.000 0.073 0.000 0.917 1212 D CB 1.096 41.947 40.800 0.085 0.000 1.123 1212 D HN 0.214 nan 8.370 nan 0.000 0.508 1213 P HA -0.002 nan 4.420 nan 0.000 0.245 1213 P C 0.587 177.945 177.300 0.096 0.000 1.206 1213 P CA -0.284 62.858 63.100 0.070 0.000 0.781 1213 P CB 0.022 31.750 31.700 0.048 0.000 0.994 1214 F N 2.180 122.118 119.950 -0.020 0.000 2.538 1214 F HA 0.113 4.647 4.527 0.012 0.000 0.371 1214 F C 1.244 177.044 175.800 -0.001 0.000 1.087 1214 F CA -0.138 57.850 58.000 -0.021 0.000 1.250 1214 F CB 0.683 39.693 39.000 0.018 0.000 1.110 1214 F HN -0.311 nan 8.300 nan 0.000 0.570 1215 R N 3.650 123.840 120.500 -0.516 0.000 2.600 1215 R HA 0.180 4.531 4.340 0.018 0.000 0.392 1215 R C 0.041 176.057 176.300 -0.474 0.000 1.032 1215 R CA -0.021 55.871 56.100 -0.348 0.000 1.139 1215 R CB 0.198 30.378 30.300 -0.200 0.000 1.400 1215 R HN 0.590 nan 8.270 nan 0.000 0.566 1216 S N 0.390 115.474 115.700 -1.026 0.000 2.721 1216 S HA 0.567 5.048 4.470 0.018 0.000 0.296 1216 S C -1.008 173.542 174.600 -0.084 0.000 1.093 1216 S CA -0.279 57.584 58.200 -0.562 0.000 0.959 1216 S CB 0.993 63.846 63.200 -0.577 0.000 1.301 1216 S HN 0.297 nan 8.310 nan 0.000 0.550 1217 D N -1.185 119.329 120.400 0.190 0.000 2.838 1217 D HA 0.282 4.933 4.640 0.018 0.000 0.334 1217 D C 0.742 177.183 176.300 0.235 0.000 1.315 1217 D CA 0.123 54.312 54.000 0.314 0.000 0.917 1217 D CB 0.182 41.119 40.800 0.229 0.000 1.435 1217 D HN 0.398 nan 8.370 nan 0.000 0.517 1218 S N -1.057 114.671 115.700 0.047 0.000 2.370 1218 S HA -0.250 4.230 4.470 0.018 0.000 0.226 1218 S C 1.800 176.341 174.600 -0.099 0.000 1.033 1218 S CA 1.019 59.164 58.200 -0.092 0.000 1.011 1218 S CB -1.103 61.923 63.200 -0.290 0.000 0.852 1218 S HN 0.518 nan 8.310 nan 0.000 0.457 1219 Y N 2.711 123.067 120.300 0.093 0.000 2.207 1219 Y HA 0.071 4.632 4.550 0.017 0.000 0.287 1219 Y C 2.945 178.900 175.900 0.091 0.000 1.156 1219 Y CA 0.571 58.717 58.100 0.077 0.000 1.182 1219 Y CB -1.259 37.233 38.460 0.055 0.000 0.979 1219 Y HN 0.414 nan 8.280 nan 0.000 0.521 1220 G N -0.040 108.899 108.800 0.233 0.000 2.404 1220 G HA2 -0.188 3.783 3.960 0.018 0.000 0.215 1220 G HA3 -0.188 3.783 3.960 0.018 0.000 0.215 1220 G C 1.661 176.674 174.900 0.188 0.000 1.174 1220 G CA 0.967 46.173 45.100 0.177 0.000 0.780 1220 G HN 0.355 nan 8.290 nan 0.000 0.537 1221 L N -0.039 121.321 121.223 0.228 0.000 2.083 1221 L HA 0.023 4.374 4.340 0.018 0.000 0.209 1221 L C 2.793 179.791 176.870 0.212 0.000 1.083 1221 L CA 0.419 55.422 54.840 0.271 0.000 0.752 1221 L CB -0.408 41.851 42.059 0.333 0.000 0.899 1221 L HN 0.165 nan 8.230 nan 0.000 0.433 1222 L N -0.115 121.204 121.223 0.159 0.000 2.046 1222 L HA -0.152 4.199 4.340 0.018 0.000 0.208 1222 L C 2.469 179.421 176.870 0.137 0.000 1.077 1222 L CA 1.699 56.618 54.840 0.132 0.000 0.747 1222 L CB -0.718 41.404 42.059 0.105 0.000 0.896 1222 L HN 0.326 nan 8.230 nan 0.000 0.432 1223 G N -0.493 108.395 108.800 0.147 0.000 2.422 1223 G HA2 -0.360 3.611 3.960 0.018 0.000 0.218 1223 G HA3 -0.360 3.611 3.960 0.018 0.000 0.218 1223 G C 1.288 176.264 174.900 0.127 0.000 1.146 1223 G CA 0.957 46.133 45.100 0.128 0.000 0.769 1223 G HN 0.439 nan 8.290 nan 0.000 0.547 1224 N N 0.994 119.783 118.700 0.148 0.000 2.244 1224 N HA -0.144 4.606 4.740 0.018 0.000 0.183 1224 N C 2.401 178.002 175.510 0.151 0.000 1.016 1224 N CA 1.770 54.914 53.050 0.157 0.000 0.866 1224 N CB -0.185 38.421 38.487 0.198 0.000 0.980 1224 N HN 0.303 nan 8.380 nan 0.000 0.430 1225 S N -0.777 115.007 115.700 0.140 0.000 2.382 1225 S HA -0.125 4.356 4.470 0.018 0.000 0.228 1225 S C 2.079 176.737 174.600 0.096 0.000 1.027 1225 S CA 1.221 59.479 58.200 0.096 0.000 0.991 1225 S CB -0.975 62.273 63.200 0.079 0.000 0.823 1225 S HN 0.157 nan 8.310 nan 0.000 0.469 1226 V N 2.409 122.397 119.914 0.123 0.000 2.515 1226 V HA -0.139 3.991 4.120 0.018 0.000 0.250 1226 V C 1.862 178.092 176.094 0.226 0.000 1.058 1226 V CA 2.316 64.717 62.300 0.169 0.000 1.064 1226 V CB -0.850 31.067 31.823 0.156 0.000 0.675 1226 V HN 0.414 nan 8.190 nan 0.000 0.461 1227 D N 0.734 121.236 120.400 0.169 0.000 2.117 1227 D HA -0.103 4.548 4.640 0.018 0.000 0.197 1227 D C 2.226 178.627 176.300 0.168 0.000 0.987 1227 D CA 1.631 55.734 54.000 0.172 0.000 0.829 1227 D CB -0.447 40.432 40.800 0.131 0.000 0.961 1227 D HN 0.532 nan 8.370 nan 0.000 0.460 1228 A N 0.688 123.579 122.820 0.119 0.000 1.972 1228 A HA -0.112 4.218 4.320 0.018 0.000 0.219 1228 A C 2.291 179.887 177.584 0.021 0.000 1.169 1228 A CA 0.790 52.868 52.037 0.069 0.000 0.635 1228 A CB -0.783 18.236 19.000 0.032 0.000 0.810 1228 A HN 0.229 nan 8.150 nan 0.000 0.446 1229 L N -2.242 118.985 121.223 0.007 0.000 2.353 1229 L HA -0.139 4.212 4.340 0.018 0.000 0.220 1229 L C 1.173 177.789 176.870 -0.423 0.000 1.133 1229 L CA 0.859 55.590 54.840 -0.181 0.000 0.798 1229 L CB -0.254 41.689 42.059 -0.193 0.000 0.922 1229 L HN 0.529 nan 8.230 nan 0.000 0.445 1230 Y N -1.159 119.153 120.300 0.021 0.000 2.636 1230 Y HA 0.321 4.881 4.550 0.017 0.000 0.260 1230 Y C 0.554 176.468 175.900 0.023 0.000 1.177 1230 Y CA -0.588 57.524 58.100 0.021 0.000 1.209 1230 Y CB 0.259 38.732 38.460 0.022 0.000 1.166 1230 Y HN -0.042 nan 8.280 nan 0.000 0.531 1231 I N 1.527 122.140 120.570 0.071 0.000 2.352 1231 I HA 0.143 4.324 4.170 0.018 0.000 0.290 1231 I C 0.436 176.569 176.117 0.027 0.000 1.036 1231 I CA -0.265 61.073 61.300 0.063 0.000 1.336 1231 I CB 0.636 38.670 38.000 0.056 0.000 1.407 1231 I HN 0.044 nan 8.210 nan 0.000 0.497 1232 R N 5.553 126.075 120.500 0.036 0.000 2.590 1232 R HA 0.066 4.417 4.340 0.018 0.000 0.274 1232 R C 0.293 176.596 176.300 0.006 0.000 1.061 1232 R CA -0.006 56.104 56.100 0.017 0.000 1.081 1232 R CB 0.303 30.618 30.300 0.025 0.000 0.984 1232 R HN 0.601 nan 8.270 nan 0.000 0.448 1233 E N 0.583 120.780 120.200 -0.005 0.000 2.440 1233 E HA -0.373 3.987 4.350 0.018 0.000 0.246 1233 E C 0.916 177.516 176.600 -0.000 0.000 1.165 1233 E CA 0.732 57.128 56.400 -0.007 0.000 0.726 1233 E CB -0.757 28.936 29.700 -0.012 0.000 1.271 1233 E HN 0.595 nan 8.360 nan 0.000 0.397 1234 R N 0.540 121.038 120.500 -0.003 0.000 2.082 1234 R HA -0.205 4.146 4.340 0.018 0.000 0.234 1234 R C 2.050 178.357 176.300 0.011 0.000 1.136 1234 R CA 1.861 57.965 56.100 0.005 0.000 0.935 1234 R CB -0.102 30.192 30.300 -0.010 0.000 0.842 1234 R HN 0.184 nan 8.270 nan 0.000 0.430 1235 L N 0.625 121.848 121.223 0.000 0.000 2.012 1235 L HA -0.076 4.274 4.340 0.018 0.000 0.210 1235 L C -0.763 176.123 176.870 0.026 0.000 1.073 1235 L CA 1.881 56.725 54.840 0.008 0.000 0.748 1235 L CB -1.588 40.468 42.059 -0.005 0.000 0.891 1235 L HN 0.194 nan 8.230 nan 0.000 0.431 1236 P HA -0.188 nan 4.420 nan 0.000 0.216 1236 P C 1.580 178.921 177.300 0.068 0.000 1.153 1236 P CA 1.511 64.632 63.100 0.036 0.000 0.858 1236 P CB 0.029 31.735 31.700 0.011 0.000 0.789 1237 K N -1.156 119.275 120.400 0.051 0.000 2.057 1237 K HA -0.092 4.239 4.320 0.018 0.000 0.206 1237 K C 1.908 178.590 176.600 0.137 0.000 1.050 1237 K CA 1.006 57.341 56.287 0.081 0.000 0.935 1237 K CB -0.753 31.775 32.500 0.047 0.000 0.715 1237 K HN 0.028 nan 8.250 nan 0.000 0.439 1238 L N 1.527 122.805 121.223 0.092 0.000 2.012 1238 L HA -0.163 4.188 4.340 0.018 0.000 0.210 1238 L C 2.211 179.132 176.870 0.085 0.000 1.073 1238 L CA 1.641 56.532 54.840 0.085 0.000 0.748 1238 L CB -0.797 41.295 42.059 0.055 0.000 0.891 1238 L HN 0.131 nan 8.230 nan 0.000 0.431 1239 R N -2.070 118.479 120.500 0.081 0.000 2.081 1239 R HA -0.241 4.109 4.340 0.018 0.000 0.235 1239 R C 2.253 178.603 176.300 0.083 0.000 1.131 1239 R CA 1.632 57.772 56.100 0.065 0.000 0.960 1239 R CB -0.672 29.664 30.300 0.059 0.000 0.856 1239 R HN 0.303 nan 8.270 nan 0.000 0.436 1240 Y N 2.326 122.629 120.300 0.005 0.000 2.128 1240 Y HA -0.268 4.292 4.550 0.017 0.000 0.284 1240 Y C 1.754 177.656 175.900 0.004 0.000 1.154 1240 Y CA 1.781 59.882 58.100 0.002 0.000 1.149 1240 Y CB -0.173 38.289 38.460 0.003 0.000 0.976 1240 Y HN 0.034 nan 8.280 nan 0.000 0.505 1241 D N 0.096 120.555 120.400 0.098 0.000 2.117 1241 D HA -0.169 4.481 4.640 0.018 0.000 0.197 1241 D C 2.059 178.335 176.300 -0.040 0.000 0.987 1241 D CA 1.414 55.426 54.000 0.020 0.000 0.829 1241 D CB -0.251 40.609 40.800 0.101 0.000 0.961 1241 D HN 0.380 nan 8.370 nan 0.000 0.460 1242 K N 0.395 120.787 120.400 -0.015 0.000 2.044 1242 K HA -0.181 4.150 4.320 0.018 0.000 0.210 1242 K C 2.155 178.708 176.600 -0.078 0.000 1.049 1242 K CA 1.161 57.429 56.287 -0.032 0.000 0.927 1242 K CB -0.061 32.429 32.500 -0.017 0.000 0.713 1242 K HN 0.074 nan 8.250 nan 0.000 0.443 1243 Q N 1.184 120.916 119.800 -0.114 0.000 2.079 1243 Q HA -0.182 4.168 4.340 0.018 0.000 0.200 1243 Q C 2.177 178.062 176.000 -0.192 0.000 0.974 1243 Q CA 1.344 57.060 55.803 -0.144 0.000 0.840 1243 Q CB -0.230 28.416 28.738 -0.154 0.000 0.898 1243 Q HN 0.255 nan 8.270 nan 0.000 0.430 1244 L N 0.522 121.566 121.223 -0.299 0.000 2.046 1244 L HA -0.127 4.223 4.340 0.018 0.000 0.208 1244 L C 2.153 178.918 176.870 -0.175 0.000 1.077 1244 L CA 1.483 56.144 54.840 -0.299 0.000 0.747 1244 L CB -0.396 41.417 42.059 -0.411 0.000 0.896 1244 L HN 0.079 nan 8.230 nan 0.000 0.432 1245 V N -0.021 119.833 119.914 -0.101 0.000 3.623 1245 V HA 0.265 4.396 4.120 0.018 0.000 0.271 1245 V C 1.715 177.832 176.094 0.038 0.000 1.248 1245 V CA 0.702 63.015 62.300 0.022 0.000 1.156 1245 V CB -0.957 30.996 31.823 0.217 0.000 0.870 1245 V HN 0.699 nan 8.190 nan 0.000 0.453 1246 G N 0.582 109.357 108.800 -0.043 0.000 2.168 1246 G HA2 -0.276 3.695 3.960 0.018 0.000 0.257 1246 G HA3 -0.276 3.695 3.960 0.018 0.000 0.257 1246 G C 0.695 175.535 174.900 -0.100 0.000 0.997 1246 G CA 0.542 45.608 45.100 -0.058 0.000 0.708 1246 G HN 0.439 nan 8.290 nan 0.000 0.520 1247 V N 1.268 121.101 119.914 -0.135 0.000 3.305 1247 V HA -0.087 4.044 4.120 0.018 0.000 0.269 1247 V C 2.836 178.846 176.094 -0.140 0.000 1.157 1247 V CA 2.554 64.725 62.300 -0.215 0.000 1.157 1247 V CB -0.583 31.076 31.823 -0.273 0.000 0.772 1247 V HN 0.819 nan 8.190 nan 0.000 0.498 1248 T N -1.711 112.785 114.554 -0.098 0.000 2.812 1248 T HA -0.120 4.241 4.350 0.018 0.000 0.264 1248 T C 1.491 176.148 174.700 -0.070 0.000 1.042 1248 T CA 0.917 62.974 62.100 -0.071 0.000 1.140 1248 T CB -0.241 68.592 68.868 -0.058 0.000 0.870 1248 T HN 0.336 nan 8.240 nan 0.000 0.445 1249 E N 0.972 121.127 120.200 -0.074 0.000 2.485 1249 E HA 0.185 4.546 4.350 0.018 0.000 0.194 1249 E C 0.203 176.755 176.600 -0.080 0.000 1.098 1249 E CA 0.106 56.466 56.400 -0.066 0.000 0.878 1249 E CB 0.078 29.744 29.700 -0.057 0.000 0.939 1249 E HN 0.370 nan 8.360 nan 0.000 0.503 1250 R N -0.185 120.252 120.500 -0.105 0.000 2.905 1250 R HA 0.442 4.792 4.340 0.018 0.000 0.260 1250 R C -0.319 175.912 176.300 -0.114 0.000 1.086 1250 R CA -0.814 55.209 56.100 -0.128 0.000 0.978 1250 R CB 0.480 30.657 30.300 -0.205 0.000 1.215 1250 R HN -0.132 nan 8.270 nan 0.000 0.480 1251 E N 0.824 120.961 120.200 -0.104 0.000 2.171 1251 E HA 0.511 4.871 4.350 0.018 0.000 0.271 1251 E C -0.411 176.151 176.600 -0.064 0.000 0.916 1251 E CA -0.296 56.063 56.400 -0.068 0.000 0.774 1251 E CB 1.894 31.575 29.700 -0.032 0.000 1.128 1251 E HN 0.707 nan 8.360 nan 0.000 0.403 1252 S N 1.308 116.974 115.700 -0.057 0.000 2.790 1252 S HA 0.369 4.850 4.470 0.018 0.000 0.292 1252 S C -0.202 174.378 174.600 -0.033 0.000 1.197 1252 S CA -0.583 57.629 58.200 0.019 0.000 0.851 1252 S CB 0.184 63.369 63.200 -0.026 0.000 1.217 1252 S HN 0.373 nan 8.310 nan 0.000 0.526 1253 Y N 0.473 120.927 120.300 0.257 0.000 2.466 1253 Y HA 0.368 4.930 4.550 0.019 0.000 0.272 1253 Y C 0.845 176.819 175.900 0.125 0.000 1.169 1253 Y CA -0.393 57.810 58.100 0.173 0.000 1.285 1253 Y CB -0.096 38.478 38.460 0.190 0.000 1.078 1253 Y HN 0.372 nan 8.280 nan 0.000 0.523 1254 V N 2.073 122.118 119.914 0.217 0.000 2.644 1254 V HA -0.128 4.002 4.120 0.018 0.000 0.305 1254 V C 1.128 177.279 176.094 0.096 0.000 1.053 1254 V CA 0.356 62.743 62.300 0.145 0.000 1.186 1254 V CB 0.778 32.647 31.823 0.077 0.000 0.895 1254 V HN 0.271 nan 8.190 nan 0.000 0.490 1255 K N 3.017 123.462 120.400 0.075 0.000 2.352 1255 K HA 0.292 4.622 4.320 0.018 0.000 0.194 1255 K C 0.883 177.494 176.600 0.019 0.000 1.038 1255 K CA 0.634 56.944 56.287 0.037 0.000 1.023 1255 K CB 0.150 32.655 32.500 0.008 0.000 0.840 1255 K HN 0.748 nan 8.250 nan 0.000 0.519 1256 A N 0.000 122.834 122.820 0.024 0.000 2.254 1256 A HA 0.000 4.331 4.320 0.018 0.000 0.244 1256 A CA 0.000 52.047 52.037 0.017 0.000 0.836 1256 A CB 0.000 19.017 19.000 0.028 0.000 0.831 1256 A HN 0.000 nan 8.150 nan 0.000 0.486