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 1dee_1_C DATA FIRST_RESID 1001 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRTSQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSAPRTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 1001 D HA 0.000 nan 4.640 nan 0.000 0.175 1001 D C 0.000 176.327 176.300 0.045 0.000 2.045 1001 D CA 0.000 54.025 54.000 0.041 0.000 0.868 1001 D CB 0.000 40.822 40.800 0.036 0.000 0.688 1002 I N 3.153 123.753 120.570 0.049 0.000 2.322 1002 I HA 0.146 4.317 4.170 0.001 0.000 0.292 1002 I C 0.250 176.393 176.117 0.042 0.000 1.060 1002 I CA -0.579 60.749 61.300 0.047 0.000 1.309 1002 I CB 0.678 38.710 38.000 0.053 0.000 1.415 1002 I HN 0.148 nan 8.210 nan 0.000 0.492 1003 Q N 6.779 126.605 119.800 0.044 0.000 2.297 1003 Q HA 0.310 4.651 4.340 0.001 0.000 0.267 1003 Q C -0.370 175.663 176.000 0.054 0.000 1.006 1003 Q CA 0.102 55.935 55.803 0.050 0.000 0.896 1003 Q CB 1.391 30.157 28.738 0.047 0.000 1.186 1003 Q HN 0.470 nan 8.270 nan 0.000 0.392 1004 M N 2.117 121.754 119.600 0.062 0.000 2.180 1004 M HA 0.311 4.792 4.480 0.001 0.000 0.350 1004 M C -0.253 176.098 176.300 0.086 0.000 1.125 1004 M CA -0.313 55.027 55.300 0.067 0.000 1.031 1004 M CB 1.198 33.831 32.600 0.056 0.000 1.623 1004 M HN 0.258 nan 8.290 nan 0.000 0.451 1005 T N 3.562 118.171 114.554 0.091 0.000 2.786 1005 T HA 0.455 4.806 4.350 0.001 0.000 0.283 1005 T C -0.359 174.412 174.700 0.118 0.000 0.992 1005 T CA -0.466 61.691 62.100 0.095 0.000 0.954 1005 T CB 1.633 70.548 68.868 0.078 0.000 0.934 1005 T HN 0.544 nan 8.240 nan 0.000 0.440 1006 Q N 1.921 121.798 119.800 0.128 0.000 2.309 1006 Q HA 0.707 5.048 4.340 0.001 0.000 0.264 1006 Q C -0.884 175.193 176.000 0.129 0.000 1.008 1006 Q CA -0.696 55.203 55.803 0.160 0.000 0.853 1006 Q CB 1.555 30.402 28.738 0.182 0.000 1.314 1006 Q HN 0.798 nan 8.270 nan 0.000 0.448 1007 S N 2.175 117.955 115.700 0.133 0.000 2.533 1007 S HA 0.673 5.144 4.470 0.001 0.000 0.271 1007 S C -2.906 171.743 174.600 0.083 0.000 1.143 1007 S CA -1.248 57.007 58.200 0.093 0.000 0.891 1007 S CB 2.114 65.358 63.200 0.073 0.000 1.105 1007 S HN 0.391 nan 8.310 nan 0.000 0.468 1008 P HA 0.375 nan 4.420 nan 0.000 0.276 1008 P C 0.349 177.687 177.300 0.063 0.000 1.261 1008 P CA -0.570 62.561 63.100 0.052 0.000 0.800 1008 P CB 0.832 32.554 31.700 0.037 0.000 1.066 1009 S N -1.122 114.611 115.700 0.056 0.000 2.414 1009 S HA 0.026 4.496 4.470 0.001 0.000 0.227 1009 S C 1.069 175.703 174.600 0.058 0.000 1.022 1009 S CA 0.735 58.969 58.200 0.057 0.000 0.958 1009 S CB -0.197 63.032 63.200 0.048 0.000 0.797 1009 S HN 0.677 nan 8.310 nan 0.000 0.493 1010 S N 0.162 115.896 115.700 0.055 0.000 2.537 1010 S HA 0.645 5.116 4.470 0.001 0.000 0.270 1010 S C -2.089 172.549 174.600 0.064 0.000 1.142 1010 S CA -0.973 57.267 58.200 0.067 0.000 0.870 1010 S CB 1.241 64.475 63.200 0.056 0.000 1.112 1010 S HN 0.328 nan 8.310 nan 0.000 0.466 1011 L N 1.102 122.376 121.223 0.085 0.000 2.482 1011 L HA 0.839 5.179 4.340 0.001 0.000 0.263 1011 L C -0.874 176.071 176.870 0.125 0.000 0.957 1011 L CA -0.378 54.510 54.840 0.079 0.000 0.836 1011 L CB 1.800 43.887 42.059 0.046 0.000 1.324 1011 L HN 0.381 nan 8.230 nan 0.000 0.406 1012 S N 1.940 117.716 115.700 0.126 0.000 2.442 1012 S HA 0.964 5.435 4.470 0.001 0.000 0.297 1012 S C -0.091 174.604 174.600 0.160 0.000 1.131 1012 S CA 0.056 58.361 58.200 0.176 0.000 1.092 1012 S CB 1.249 64.566 63.200 0.196 0.000 0.998 1012 S HN 1.142 nan 8.310 nan 0.000 0.478 1013 A N 2.526 125.475 122.820 0.215 0.000 2.593 1013 A HA 0.901 5.222 4.320 0.001 0.000 0.290 1013 A C -0.672 177.076 177.584 0.273 0.000 1.126 1013 A CA -0.865 51.291 52.037 0.200 0.000 0.695 1013 A CB 1.327 20.422 19.000 0.159 0.000 1.290 1013 A HN 0.809 nan 8.150 nan 0.000 0.414 1014 S N -0.620 115.206 115.700 0.210 0.000 2.599 1014 S HA 0.681 5.152 4.470 0.001 0.000 0.294 1014 S C -0.339 174.399 174.600 0.231 0.000 1.094 1014 S CA -0.755 57.577 58.200 0.220 0.000 0.931 1014 S CB 1.095 64.347 63.200 0.088 0.000 1.093 1014 S HN 1.180 nan 8.310 nan 0.000 0.488 1015 V N 1.953 122.030 119.914 0.272 0.000 2.752 1015 V HA 0.353 4.474 4.120 0.001 0.000 0.306 1015 V C 1.699 177.825 176.094 0.054 0.000 1.099 1015 V CA 1.808 64.201 62.300 0.156 0.000 1.240 1015 V CB -0.294 31.616 31.823 0.145 0.000 0.887 1015 V HN 1.633 nan 8.190 nan 0.000 0.499 1016 G N 3.446 112.244 108.800 -0.003 0.000 2.234 1016 G HA2 -0.183 3.777 3.960 0.001 0.000 0.235 1016 G HA3 -0.183 3.777 3.960 0.001 0.000 0.235 1016 G C -0.057 174.819 174.900 -0.039 0.000 0.997 1016 G CA 0.048 45.135 45.100 -0.022 0.000 0.623 1016 G HN 0.677 nan 8.290 nan 0.000 0.514 1017 D N 0.575 120.954 120.400 -0.034 0.000 2.345 1017 D HA 0.426 5.067 4.640 0.001 0.000 0.247 1017 D C 0.806 177.047 176.300 -0.097 0.000 1.108 1017 D CA -0.195 53.778 54.000 -0.045 0.000 0.894 1017 D CB 0.885 41.679 40.800 -0.011 0.000 1.203 1017 D HN 0.477 nan 8.370 nan 0.000 0.430 1018 R N 1.679 122.122 120.500 -0.095 0.000 2.265 1018 R HA 0.376 4.716 4.340 0.001 0.000 0.314 1018 R C -1.170 175.046 176.300 -0.141 0.000 1.053 1018 R CA -0.439 55.584 56.100 -0.129 0.000 0.931 1018 R CB 0.471 30.709 30.300 -0.103 0.000 1.024 1018 R HN 0.143 nan 8.270 nan 0.000 0.457 1019 V N 3.544 123.336 119.914 -0.203 0.000 2.581 1019 V HA 0.417 4.538 4.120 0.001 0.000 0.303 1019 V C -0.308 175.646 176.094 -0.233 0.000 1.041 1019 V CA -0.549 61.623 62.300 -0.213 0.000 0.907 1019 V CB 2.221 33.875 31.823 -0.281 0.000 0.994 1019 V HN 0.852 nan 8.190 nan 0.000 0.442 1020 T N 5.484 119.925 114.554 -0.188 0.000 2.965 1020 T HA 0.603 4.954 4.350 0.001 0.000 0.306 1020 T C -0.572 174.036 174.700 -0.153 0.000 0.991 1020 T CA -0.115 61.879 62.100 -0.177 0.000 1.001 1020 T CB 0.643 69.442 68.868 -0.114 0.000 0.984 1020 T HN 0.373 nan 8.240 nan 0.000 0.446 1021 I N 2.398 122.842 120.570 -0.209 0.000 2.460 1021 I HA 0.536 4.706 4.170 0.001 0.000 0.298 1021 I C 0.310 176.426 176.117 -0.001 0.000 0.989 1021 I CA -0.679 60.552 61.300 -0.115 0.000 1.173 1021 I CB 2.079 39.967 38.000 -0.187 0.000 1.338 1021 I HN 0.429 nan 8.210 nan 0.000 0.456 1022 T N 3.750 118.392 114.554 0.148 0.000 2.887 1022 T HA 0.425 4.776 4.350 0.001 0.000 0.288 1022 T C -1.251 173.664 174.700 0.359 0.000 1.021 1022 T CA -0.454 61.792 62.100 0.244 0.000 1.000 1022 T CB 1.782 70.731 68.868 0.136 0.000 1.034 1022 T HN 0.685 nan 8.240 nan 0.000 0.467 1023 c N 3.548 122.399 118.600 0.418 0.000 2.535 1023 c HA 0.862 5.432 4.570 0.001 0.000 0.319 1023 c C -0.821 173.438 174.090 0.282 0.000 1.171 1023 c CA -0.717 55.799 56.329 0.312 0.000 1.394 1023 c CB 0.603 43.230 42.510 0.195 0.000 1.990 1023 c HN 1.093 nan 8.230 nan 0.000 0.466 1024 R N 3.038 123.653 120.500 0.191 0.000 2.686 1024 R HA 0.794 5.135 4.340 0.001 0.000 0.283 1024 R C -0.494 175.887 176.300 0.134 0.000 0.978 1024 R CA 0.044 56.237 56.100 0.155 0.000 0.897 1024 R CB 1.661 32.014 30.300 0.088 0.000 1.192 1024 R HN 0.828 nan 8.270 nan 0.000 0.457 1025 T N 0.308 114.946 114.554 0.140 0.000 2.929 1025 T HA 0.236 4.587 4.350 0.001 0.000 0.284 1025 T C 1.024 175.759 174.700 0.058 0.000 1.014 1025 T CA -0.267 61.894 62.100 0.102 0.000 1.051 1025 T CB 1.640 70.587 68.868 0.132 0.000 1.028 1025 T HN 0.715 nan 8.240 nan 0.000 0.485 1026 S N 0.856 116.583 115.700 0.045 0.000 2.447 1026 S HA -0.031 4.439 4.470 0.001 0.000 0.233 1026 S C 0.674 175.285 174.600 0.019 0.000 1.006 1026 S CA 0.414 58.633 58.200 0.032 0.000 0.957 1026 S CB -0.738 62.482 63.200 0.033 0.000 0.773 1026 S HN 1.023 nan 8.310 nan 0.000 0.507 1027 Q N -0.242 119.566 119.800 0.014 0.000 2.534 1027 Q HA 0.598 4.938 4.340 0.001 0.000 0.290 1027 Q C -0.977 174.998 176.000 -0.041 0.000 0.991 1027 Q CA -0.889 54.908 55.803 -0.011 0.000 0.783 1027 Q CB 1.116 29.852 28.738 -0.003 0.000 1.470 1027 Q HN -0.010 nan 8.270 nan 0.000 0.406 1028 S N 0.706 116.356 115.700 -0.084 0.000 2.546 1028 S HA 0.164 4.634 4.470 0.001 0.000 0.290 1028 S C 0.670 175.072 174.600 -0.329 0.000 1.290 1028 S CA -0.189 57.928 58.200 -0.138 0.000 1.069 1028 S CB -0.194 62.922 63.200 -0.140 0.000 0.846 1028 S HN 0.616 nan 8.310 nan 0.000 0.495 1029 I N 2.077 122.496 120.570 -0.253 0.000 4.050 1029 I HA 0.310 4.480 4.170 0.001 0.000 0.327 1029 I C 0.309 176.270 176.117 -0.259 0.000 1.473 1029 I CA -0.259 60.767 61.300 -0.457 0.000 1.124 1029 I CB -0.241 37.710 38.000 -0.081 0.000 1.129 1029 I HN 0.682 nan 8.210 nan 0.000 0.428 1030 S N 1.845 117.444 115.700 -0.168 0.000 3.339 1030 S HA -0.294 4.177 4.470 0.001 0.000 0.320 1030 S C 0.989 175.499 174.600 -0.150 0.000 0.870 1030 S CA 0.665 58.803 58.200 -0.103 0.000 1.365 1030 S CB -2.261 60.861 63.200 -0.132 0.000 1.157 1030 S HN 1.951 nan 8.310 nan 0.000 0.516 1031 S N 0.162 115.933 115.700 0.119 0.000 3.002 1031 S HA -0.352 4.118 4.470 0.001 0.000 0.289 1031 S C 0.179 174.698 174.600 -0.136 0.000 1.309 1031 S CA 1.685 59.930 58.200 0.075 0.000 1.195 1031 S CB -2.644 60.541 63.200 -0.025 0.000 1.433 1031 S HN 1.232 nan 8.310 nan 0.000 0.711 1032 Y N 1.226 121.522 120.300 -0.006 0.000 2.830 1032 Y HA 0.609 5.159 4.550 0.001 0.000 0.371 1032 Y C 0.535 176.303 175.900 -0.220 0.000 1.246 1032 Y CA -0.645 57.433 58.100 -0.037 0.000 1.890 1032 Y CB 0.114 38.632 38.460 0.097 0.000 1.995 1032 Y HN 0.448 nan 8.280 nan 0.000 0.430 1033 L N 2.080 123.128 121.223 -0.292 0.000 2.341 1033 L HA 0.527 4.867 4.340 0.001 0.000 0.278 1033 L C -1.158 175.489 176.870 -0.373 0.000 1.005 1033 L CA -0.475 54.037 54.840 -0.548 0.000 0.818 1033 L CB 0.939 42.247 42.059 -1.253 0.000 1.259 1033 L HN 0.223 nan 8.230 nan 0.000 0.418 1034 N N 3.682 122.165 118.700 -0.362 0.000 2.319 1034 N HA 0.409 5.150 4.740 0.001 0.000 0.305 1034 N C -1.797 173.424 175.510 -0.482 0.000 1.103 1034 N CA -0.291 52.583 53.050 -0.293 0.000 0.815 1034 N CB 1.532 39.916 38.487 -0.171 0.000 1.288 1034 N HN 0.518 nan 8.380 nan 0.000 0.493 1035 W N 1.146 122.287 121.300 -0.265 0.000 2.475 1035 W HA 0.430 5.090 4.660 0.001 0.000 0.317 1035 W C -0.681 175.648 176.519 -0.317 0.000 1.046 1035 W CA -0.548 56.732 57.345 -0.109 0.000 1.215 1035 W CB 0.865 30.349 29.460 0.040 0.000 1.335 1035 W HN 0.386 nan 8.180 nan 0.000 0.471 1036 Y N 1.517 122.084 120.300 0.445 0.000 2.468 1036 Y HA 0.393 4.944 4.550 0.001 0.000 0.342 1036 Y C 0.108 176.160 175.900 0.252 0.000 1.021 1036 Y CA -1.296 56.988 58.100 0.306 0.000 1.079 1036 Y CB 1.946 40.580 38.460 0.289 0.000 1.226 1036 Y HN 0.318 nan 8.280 nan 0.000 0.460 1037 Q N 2.769 122.679 119.800 0.184 0.000 2.342 1037 Q HA 0.505 4.846 4.340 0.001 0.000 0.267 1037 Q C -1.607 174.398 176.000 0.008 0.000 1.038 1037 Q CA -0.902 54.818 55.803 -0.139 0.000 0.832 1037 Q CB 2.269 30.843 28.738 -0.274 0.000 1.323 1037 Q HN 0.819 nan 8.270 nan 0.000 0.448 1038 Q N 2.896 122.686 119.800 -0.017 0.000 2.284 1038 Q HA 0.408 4.749 4.340 0.001 0.000 0.269 1038 Q C -1.731 174.294 176.000 0.042 0.000 1.026 1038 Q CA -0.618 55.224 55.803 0.065 0.000 0.831 1038 Q CB 1.916 30.757 28.738 0.172 0.000 1.322 1038 Q HN 0.588 nan 8.270 nan 0.000 0.419 1039 K N 3.264 123.689 120.400 0.041 0.000 2.166 1039 K HA 0.545 4.865 4.320 0.001 0.000 0.245 1039 K C -2.560 174.074 176.600 0.055 0.000 0.967 1039 K CA -2.125 54.194 56.287 0.053 0.000 0.863 1039 K CB 1.322 33.852 32.500 0.050 0.000 1.107 1039 K HN 0.441 nan 8.250 nan 0.000 0.436 1040 P HA -0.065 nan 4.420 nan 0.000 0.261 1040 P C 0.445 177.766 177.300 0.034 0.000 1.183 1040 P CA 0.995 64.126 63.100 0.051 0.000 0.761 1040 P CB 0.316 32.047 31.700 0.053 0.000 0.785 1041 G N 1.949 110.765 108.800 0.026 0.000 2.189 1041 G HA2 -0.281 3.679 3.960 0.001 0.000 0.267 1041 G HA3 -0.281 3.679 3.960 0.001 0.000 0.267 1041 G C 0.101 175.006 174.900 0.008 0.000 0.975 1041 G CA 0.209 45.317 45.100 0.014 0.000 0.644 1041 G HN 0.544 nan 8.290 nan 0.000 0.537 1042 K N -0.052 120.356 120.400 0.013 0.000 2.295 1042 K HA 0.793 5.114 4.320 0.001 0.000 0.239 1042 K C 0.438 177.038 176.600 -0.000 0.000 0.991 1042 K CA -0.318 55.973 56.287 0.008 0.000 0.845 1042 K CB 1.914 34.424 32.500 0.016 0.000 1.197 1042 K HN 0.417 nan 8.250 nan 0.000 0.441 1043 A N 1.764 124.580 122.820 -0.006 0.000 2.287 1043 A HA 0.467 4.788 4.320 0.001 0.000 0.273 1043 A C -2.358 175.226 177.584 -0.000 0.000 1.091 1043 A CA -1.347 50.678 52.037 -0.021 0.000 0.817 1043 A CB -0.274 18.711 19.000 -0.024 0.000 1.069 1043 A HN 0.381 nan 8.150 nan 0.000 0.492 1044 P HA 0.217 nan 4.420 nan 0.000 0.271 1044 P C -0.769 176.605 177.300 0.123 0.000 1.218 1044 P CA 0.041 63.177 63.100 0.061 0.000 0.780 1044 P CB 0.451 32.146 31.700 -0.008 0.000 0.901 1045 K N 1.992 122.492 120.400 0.166 0.000 2.270 1045 K HA 0.425 4.745 4.320 0.001 0.000 0.255 1045 K C -0.698 176.014 176.600 0.187 0.000 0.936 1045 K CA -1.032 55.333 56.287 0.129 0.000 0.809 1045 K CB 1.779 34.301 32.500 0.036 0.000 1.131 1045 K HN 0.320 nan 8.250 nan 0.000 0.427 1046 L N 3.977 125.284 121.223 0.141 0.000 2.290 1046 L HA 0.214 4.554 4.340 0.001 0.000 0.284 1046 L C 0.453 177.293 176.870 -0.049 0.000 1.078 1046 L CA 0.374 55.210 54.840 -0.007 0.000 0.815 1046 L CB 0.281 42.355 42.059 0.025 0.000 1.162 1046 L HN 0.697 nan 8.230 nan 0.000 0.435 1047 L N 4.964 126.131 121.223 -0.094 0.000 2.433 1047 L HA 0.366 4.707 4.340 0.001 0.000 0.200 1047 L C 0.168 177.021 176.870 -0.029 0.000 1.059 1047 L CA 0.206 54.976 54.840 -0.116 0.000 0.835 1047 L CB 0.192 42.142 42.059 -0.183 0.000 1.076 1047 L HN 0.458 nan 8.230 nan 0.000 0.481 1048 I N -0.599 119.998 120.570 0.045 0.000 2.619 1048 I HA 0.266 4.437 4.170 0.001 0.000 0.292 1048 I C -1.415 174.757 176.117 0.091 0.000 1.100 1048 I CA -0.856 60.483 61.300 0.066 0.000 1.043 1048 I CB 2.461 40.563 38.000 0.171 0.000 1.239 1048 I HN -0.036 nan 8.210 nan 0.000 0.420 1049 Y N 3.385 123.693 120.300 0.014 0.000 2.576 1049 Y HA 0.774 5.325 4.550 0.001 0.000 0.346 1049 Y C 0.409 176.335 175.900 0.043 0.000 1.018 1049 Y CA -1.344 56.750 58.100 -0.009 0.000 1.050 1049 Y CB 1.403 39.853 38.460 -0.017 0.000 1.280 1049 Y HN 0.731 nan 8.280 nan 0.000 0.474 1050 A N 1.049 123.989 122.820 0.200 0.000 2.745 1050 A HA 0.061 4.381 4.320 0.001 0.000 0.296 1050 A C 1.595 179.199 177.584 0.032 0.000 1.500 1050 A CA 1.878 54.010 52.037 0.157 0.000 0.766 1050 A CB -2.215 16.917 19.000 0.220 0.000 1.030 1050 A HN 2.790 nan 8.150 nan 0.000 0.489 1051 A N -2.771 120.057 122.820 0.014 0.000 3.310 1051 A HA -0.260 4.061 4.320 0.001 0.000 0.240 1051 A C 2.139 179.806 177.584 0.139 0.000 0.530 1051 A CA 2.884 54.982 52.037 0.100 0.000 1.129 1051 A CB -2.223 16.899 19.000 0.204 0.000 1.333 1051 A HN 2.475 nan 8.150 nan 0.000 0.674 1052 S N -2.231 113.483 115.700 0.023 0.000 2.820 1052 S HA 0.480 4.951 4.470 0.001 0.000 0.265 1052 S C 0.206 174.729 174.600 -0.128 0.000 1.043 1052 S CA 0.751 58.943 58.200 -0.013 0.000 1.245 1052 S CB 0.170 63.377 63.200 0.011 0.000 1.187 1052 S HN 0.976 nan 8.310 nan 0.000 0.673 1053 S N 2.554 118.066 115.700 -0.312 0.000 2.499 1053 S HA 0.461 4.932 4.470 0.001 0.000 0.275 1053 S C -0.170 174.082 174.600 -0.579 0.000 1.257 1053 S CA -0.523 57.359 58.200 -0.531 0.000 1.050 1053 S CB 0.673 63.318 63.200 -0.925 0.000 0.937 1053 S HN 0.427 nan 8.310 nan 0.000 0.490 1054 L N 3.306 124.368 121.223 -0.269 0.000 2.331 1054 L HA 0.245 4.586 4.340 0.001 0.000 0.278 1054 L C 0.597 177.471 176.870 0.006 0.000 1.106 1054 L CA -0.533 54.240 54.840 -0.113 0.000 0.824 1054 L CB 0.972 43.011 42.059 -0.033 0.000 1.142 1054 L HN 0.628 nan 8.230 nan 0.000 0.443 1055 Q N 2.597 122.463 119.800 0.110 0.000 2.421 1055 Q HA 0.066 4.406 4.340 0.001 0.000 0.255 1055 Q C -0.422 175.643 176.000 0.108 0.000 1.013 1055 Q CA -0.056 55.884 55.803 0.229 0.000 0.895 1055 Q CB 0.961 29.790 28.738 0.152 0.000 1.271 1055 Q HN 0.602 nan 8.270 nan 0.000 0.460 1056 S N 2.325 118.087 115.700 0.103 0.000 2.546 1056 S HA 0.384 4.854 4.470 0.001 0.000 0.290 1056 S C 0.988 175.606 174.600 0.031 0.000 1.262 1056 S CA 0.242 58.477 58.200 0.058 0.000 1.083 1056 S CB -0.022 63.206 63.200 0.048 0.000 0.859 1056 S HN 1.079 nan 8.310 nan 0.000 0.495 1057 G N 1.885 110.699 108.800 0.023 0.000 2.234 1057 G HA2 -0.258 3.702 3.960 0.001 0.000 0.235 1057 G HA3 -0.258 3.702 3.960 0.001 0.000 0.235 1057 G C 0.141 175.039 174.900 -0.003 0.000 0.997 1057 G CA -0.161 44.946 45.100 0.012 0.000 0.623 1057 G HN 0.738 nan 8.290 nan 0.000 0.514 1058 V N 3.238 123.137 119.914 -0.024 0.000 2.572 1058 V HA 0.375 4.496 4.120 0.001 0.000 0.291 1058 V C -1.123 174.969 176.094 -0.003 0.000 1.039 1058 V CA -0.826 61.425 62.300 -0.083 0.000 1.055 1058 V CB 1.038 32.756 31.823 -0.174 0.000 0.969 1058 V HN 0.206 nan 8.190 nan 0.000 0.482 1059 P HA 0.031 nan 4.420 nan 0.000 0.265 1059 P C 0.781 178.205 177.300 0.206 0.000 1.187 1059 P CA 0.157 63.354 63.100 0.163 0.000 0.766 1059 P CB 0.432 32.298 31.700 0.275 0.000 0.820 1060 S N 2.918 118.690 115.700 0.121 0.000 2.507 1060 S HA -0.175 4.295 4.470 0.001 0.000 0.235 1060 S C 1.445 176.092 174.600 0.080 0.000 0.988 1060 S CA 0.483 58.736 58.200 0.088 0.000 0.944 1060 S CB -0.683 62.544 63.200 0.044 0.000 0.762 1060 S HN 0.565 nan 8.310 nan 0.000 0.526 1061 R N 0.058 120.608 120.500 0.084 0.000 2.237 1061 R HA 0.122 4.463 4.340 0.001 0.000 0.219 1061 R C -0.381 175.832 176.300 -0.144 0.000 1.080 1061 R CA 0.393 56.456 56.100 -0.061 0.000 0.995 1061 R CB -0.515 29.696 30.300 -0.148 0.000 0.875 1061 R HN 0.377 nan 8.270 nan 0.000 0.462 1062 F N 1.697 121.608 119.950 -0.065 0.000 2.385 1062 F HA 0.364 4.892 4.527 0.001 0.000 0.336 1062 F C 0.476 176.220 175.800 -0.093 0.000 1.100 1062 F CA -0.222 57.724 58.000 -0.090 0.000 1.116 1062 F CB 1.771 40.738 39.000 -0.054 0.000 1.166 1062 F HN 0.102 nan 8.300 nan 0.000 0.511 1063 S N 0.726 116.454 115.700 0.046 0.000 2.552 1063 S HA 0.874 5.345 4.470 0.001 0.000 0.272 1063 S C -0.878 173.685 174.600 -0.061 0.000 1.150 1063 S CA -0.746 57.451 58.200 -0.006 0.000 0.849 1063 S CB 1.503 64.686 63.200 -0.027 0.000 1.113 1063 S HN 1.007 nan 8.310 nan 0.000 0.458 1064 G N 0.135 108.926 108.800 -0.015 0.000 2.658 1064 G HA2 0.867 4.828 3.960 0.001 0.000 0.292 1064 G HA3 0.867 4.828 3.960 0.001 0.000 0.292 1064 G C -0.738 174.213 174.900 0.085 0.000 1.320 1064 G CA -0.344 44.773 45.100 0.028 0.000 0.933 1064 G HN 1.901 nan 8.290 nan 0.000 0.476 1065 S N -1.791 114.008 115.700 0.164 0.000 2.636 1065 S HA 0.917 5.387 4.470 0.001 0.000 0.268 1065 S C -0.216 174.524 174.600 0.234 0.000 1.159 1065 S CA 0.301 58.588 58.200 0.145 0.000 0.815 1065 S CB 1.411 64.646 63.200 0.058 0.000 1.130 1065 S HN 2.768 nan 8.310 nan 0.000 0.471 1066 G N -0.022 108.854 108.800 0.126 0.000 2.459 1066 G HA2 0.472 4.432 3.960 0.001 0.000 0.685 1066 G HA3 0.472 4.432 3.960 0.001 0.000 0.685 1066 G C -0.649 174.193 174.900 -0.095 0.000 1.303 1066 G CA -0.003 45.067 45.100 -0.050 0.000 0.907 1066 G HN 2.344 nan 8.290 nan 0.000 0.632 1067 S N -0.577 114.815 115.700 -0.513 0.000 2.547 1067 S HA 0.940 5.411 4.470 0.001 0.000 0.270 1067 S C 1.116 175.430 174.600 -0.477 0.000 1.150 1067 S CA 0.649 58.676 58.200 -0.288 0.000 0.850 1067 S CB 1.472 64.606 63.200 -0.110 0.000 1.118 1067 S HN 2.979 nan 8.310 nan 0.000 0.461 1068 G N 1.986 110.689 108.800 -0.163 0.000 4.430 1068 G HA2 -0.416 3.545 3.960 0.001 0.000 0.332 1068 G HA3 -0.416 3.545 3.960 0.001 0.000 0.332 1068 G C 0.987 175.810 174.900 -0.129 0.000 1.338 1068 G CA 1.885 46.906 45.100 -0.132 0.000 1.024 1068 G HN 2.176 nan 8.290 nan 0.000 0.750 1069 T N -2.562 111.821 114.554 -0.285 0.000 2.958 1069 T HA 0.464 4.814 4.350 0.001 0.000 0.256 1069 T C 0.143 174.694 174.700 -0.247 0.000 0.983 1069 T CA 1.077 63.085 62.100 -0.153 0.000 0.924 1069 T CB 0.807 69.628 68.868 -0.078 0.000 1.136 1069 T HN 0.458 nan 8.240 nan 0.000 0.506 1070 D N 0.710 120.785 120.400 -0.543 0.000 2.481 1070 D HA 0.618 5.258 4.640 0.001 0.000 0.246 1070 D C -1.433 174.524 176.300 -0.571 0.000 1.109 1070 D CA -0.355 53.429 54.000 -0.361 0.000 0.845 1070 D CB 1.235 41.931 40.800 -0.174 0.000 1.160 1070 D HN 0.227 nan 8.370 nan 0.000 0.534 1071 F N 0.548 120.564 119.950 0.110 0.000 2.577 1071 F HA 0.672 5.199 4.527 0.001 0.000 0.318 1071 F C 0.495 176.470 175.800 0.292 0.000 1.065 1071 F CA -0.890 57.225 58.000 0.191 0.000 0.929 1071 F CB 2.246 41.377 39.000 0.218 0.000 1.237 1071 F HN 0.104 nan 8.300 nan 0.000 0.468 1072 T N 0.229 115.042 114.554 0.431 0.000 2.903 1072 T HA 0.736 5.087 4.350 0.001 0.000 0.299 1072 T C -1.721 172.952 174.700 -0.046 0.000 1.093 1072 T CA -0.782 61.445 62.100 0.211 0.000 1.002 1072 T CB 1.852 70.754 68.868 0.056 0.000 1.127 1072 T HN 0.612 nan 8.240 nan 0.000 0.488 1073 L N 1.666 122.599 121.223 -0.483 0.000 2.346 1073 L HA 0.820 5.160 4.340 0.001 0.000 0.276 1073 L C -0.691 175.897 176.870 -0.470 0.000 1.006 1073 L CA 0.037 54.393 54.840 -0.806 0.000 0.817 1073 L CB 2.033 43.136 42.059 -1.593 0.000 1.272 1073 L HN 0.977 nan 8.230 nan 0.000 0.421 1074 T N 6.216 120.562 114.554 -0.347 0.000 2.848 1074 T HA 0.599 4.949 4.350 0.001 0.000 0.285 1074 T C -0.341 174.150 174.700 -0.349 0.000 0.995 1074 T CA -0.095 61.829 62.100 -0.293 0.000 0.970 1074 T CB 1.073 69.825 68.868 -0.193 0.000 0.976 1074 T HN 0.461 nan 8.240 nan 0.000 0.441 1075 I N 3.066 123.382 120.570 -0.423 0.000 2.388 1075 I HA 0.157 4.327 4.170 0.001 0.000 0.281 1075 I C 1.643 177.537 176.117 -0.371 0.000 1.046 1075 I CA -0.565 60.395 61.300 -0.568 0.000 1.187 1075 I CB 1.346 38.917 38.000 -0.715 0.000 1.351 1075 I HN 0.777 nan 8.210 nan 0.000 0.472 1076 S N 3.359 118.887 115.700 -0.286 0.000 2.407 1076 S HA -0.175 4.295 4.470 0.001 0.000 0.235 1076 S C 0.824 175.321 174.600 -0.172 0.000 1.036 1076 S CA 1.209 59.295 58.200 -0.189 0.000 1.013 1076 S CB -0.382 62.736 63.200 -0.137 0.000 0.820 1076 S HN 0.736 nan 8.310 nan 0.000 0.476 1077 S N 0.145 115.721 115.700 -0.206 0.000 2.446 1077 S HA 0.474 4.945 4.470 0.001 0.000 0.230 1077 S C -0.556 173.923 174.600 -0.202 0.000 1.051 1077 S CA -0.942 57.159 58.200 -0.164 0.000 1.113 1077 S CB -0.062 63.075 63.200 -0.106 0.000 1.184 1077 S HN 0.346 nan 8.310 nan 0.000 0.435 1078 L N 2.999 124.077 121.223 -0.241 0.000 2.605 1078 L HA 0.045 4.386 4.340 0.001 0.000 0.296 1078 L C 0.349 177.092 176.870 -0.213 0.000 1.255 1078 L CA 0.579 55.226 54.840 -0.322 0.000 0.879 1078 L CB 0.202 42.018 42.059 -0.404 0.000 1.124 1078 L HN 0.680 nan 8.230 nan 0.000 0.507 1079 Q N 4.191 123.856 119.800 -0.225 0.000 2.399 1079 Q HA 0.320 4.660 4.340 0.001 0.000 0.276 1079 Q C -1.669 174.316 176.000 -0.024 0.000 1.098 1079 Q CA -1.903 53.861 55.803 -0.065 0.000 0.827 1079 Q CB 1.423 30.147 28.738 -0.024 0.000 1.386 1079 Q HN 0.305 nan 8.270 nan 0.000 0.443 1080 P HA -0.194 nan 4.420 nan 0.000 0.218 1080 P C 0.046 177.531 177.300 0.308 0.000 1.146 1080 P CA 1.493 64.807 63.100 0.357 0.000 0.813 1080 P CB 0.499 32.327 31.700 0.213 0.000 0.778 1081 E N -0.400 119.889 120.200 0.148 0.000 2.435 1081 E HA -0.065 4.285 4.350 0.001 0.000 0.195 1081 E C 1.251 177.928 176.600 0.127 0.000 1.029 1081 E CA 0.541 57.025 56.400 0.140 0.000 0.865 1081 E CB -0.611 29.155 29.700 0.111 0.000 0.833 1081 E HN 0.276 nan 8.360 nan 0.000 0.510 1082 D N 0.040 120.443 120.400 0.006 0.000 2.355 1082 D HA -0.040 4.601 4.640 0.001 0.000 0.218 1082 D C -0.394 175.897 176.300 -0.015 0.000 1.004 1082 D CA 0.298 54.304 54.000 0.011 0.000 0.880 1082 D CB -0.106 40.586 40.800 -0.180 0.000 0.911 1082 D HN 0.144 nan 8.370 nan 0.000 0.528 1083 F N 1.251 121.306 119.950 0.175 0.000 2.487 1083 F HA 0.423 4.951 4.527 0.001 0.000 0.364 1083 F C 0.935 176.833 175.800 0.164 0.000 1.126 1083 F CA -0.317 57.785 58.000 0.169 0.000 1.135 1083 F CB 0.199 39.260 39.000 0.102 0.000 1.127 1083 F HN -0.159 nan 8.300 nan 0.000 0.559 1084 A N 1.738 124.755 122.820 0.329 0.000 2.506 1084 A HA 0.766 5.087 4.320 0.001 0.000 0.305 1084 A C -0.743 176.929 177.584 0.147 0.000 1.166 1084 A CA -0.843 51.286 52.037 0.153 0.000 0.638 1084 A CB 0.662 19.645 19.000 -0.030 0.000 1.336 1084 A HN 0.293 nan 8.150 nan 0.000 0.493 1085 T N 0.666 115.224 114.554 0.006 0.000 2.875 1085 T HA 0.633 4.984 4.350 0.001 0.000 0.284 1085 T C -1.454 173.135 174.700 -0.185 0.000 0.995 1085 T CA 0.399 62.501 62.100 0.003 0.000 1.060 1085 T CB 0.342 69.192 68.868 -0.030 0.000 0.967 1085 T HN 0.335 nan 8.240 nan 0.000 0.476 1086 Y N 1.151 121.426 120.300 -0.042 0.000 2.409 1086 Y HA 0.574 5.125 4.550 0.001 0.000 0.343 1086 Y C -0.653 175.276 175.900 0.049 0.000 0.973 1086 Y CA -1.062 57.125 58.100 0.145 0.000 1.064 1086 Y CB 1.348 39.937 38.460 0.215 0.000 1.207 1086 Y HN 0.584 nan 8.280 nan 0.000 0.452 1087 Y N 1.159 121.780 120.300 0.534 0.000 2.499 1087 Y HA 0.605 5.155 4.550 0.001 0.000 0.347 1087 Y C -0.204 175.925 175.900 0.382 0.000 0.987 1087 Y CA -1.336 57.030 58.100 0.443 0.000 1.044 1087 Y CB 1.681 40.379 38.460 0.398 0.000 1.245 1087 Y HN 0.733 nan 8.280 nan 0.000 0.461 1088 c N 1.271 119.982 118.600 0.185 0.000 2.435 1088 c HA 0.842 5.412 4.570 0.001 0.000 0.333 1088 c C -0.732 173.249 174.090 -0.181 0.000 1.202 1088 c CA -0.702 55.339 56.329 -0.481 0.000 1.830 1088 c CB 1.188 43.076 42.510 -1.037 0.000 2.326 1088 c HN 0.909 nan 8.230 nan 0.000 0.507 1089 Q N 1.817 121.420 119.800 -0.328 0.000 2.389 1089 Q HA 0.431 4.771 4.340 0.001 0.000 0.277 1089 Q C -1.585 174.187 176.000 -0.379 0.000 1.082 1089 Q CA -0.154 55.368 55.803 -0.469 0.000 0.810 1089 Q CB 2.191 30.475 28.738 -0.756 0.000 1.374 1089 Q HN 0.928 nan 8.270 nan 0.000 0.422 1090 Q N 2.143 121.750 119.800 -0.322 0.000 2.307 1090 Q HA 0.317 4.658 4.340 0.001 0.000 0.262 1090 Q C -1.133 174.792 176.000 -0.126 0.000 0.961 1090 Q CA -0.184 55.506 55.803 -0.187 0.000 0.882 1090 Q CB 1.579 30.257 28.738 -0.100 0.000 1.264 1090 Q HN 0.711 nan 8.270 nan 0.000 0.446 1091 S N 3.281 118.949 115.700 -0.054 0.000 2.562 1091 S HA 0.083 4.553 4.470 0.001 0.000 0.246 1091 S C 0.626 175.205 174.600 -0.035 0.000 1.056 1091 S CA -0.483 57.675 58.200 -0.069 0.000 1.042 1091 S CB -0.325 62.817 63.200 -0.098 0.000 0.822 1091 S HN 0.686 nan 8.310 nan 0.000 0.465 1092 Y N 2.520 122.800 120.300 -0.033 0.000 2.365 1092 Y HA 0.292 4.843 4.550 0.001 0.000 0.293 1092 Y C 0.377 176.270 175.900 -0.012 0.000 1.119 1092 Y CA 0.618 58.742 58.100 0.040 0.000 1.203 1092 Y CB 0.239 38.798 38.460 0.165 0.000 1.026 1092 Y HN 0.348 nan 8.280 nan 0.000 0.549 1093 S N -0.686 115.039 115.700 0.043 0.000 2.627 1093 S HA 0.789 5.259 4.470 0.001 0.000 0.283 1093 S C -1.260 173.323 174.600 -0.029 0.000 1.127 1093 S CA -0.538 57.638 58.200 -0.041 0.000 0.863 1093 S CB 1.565 64.822 63.200 0.095 0.000 1.121 1093 S HN 0.309 nan 8.310 nan 0.000 0.479 1094 A N 2.527 125.323 122.820 -0.040 0.000 2.317 1094 A HA 0.816 5.137 4.320 0.001 0.000 0.327 1094 A C -2.379 175.201 177.584 -0.007 0.000 1.178 1094 A CA -1.479 50.540 52.037 -0.030 0.000 0.817 1094 A CB -0.276 18.699 19.000 -0.042 0.000 1.189 1094 A HN 0.611 nan 8.150 nan 0.000 0.489 1095 P HA 0.275 nan 4.420 nan 0.000 0.275 1095 P C -0.737 176.560 177.300 -0.005 0.000 1.228 1095 P CA -0.333 62.767 63.100 0.001 0.000 0.786 1095 P CB 0.633 32.342 31.700 0.015 0.000 0.927 1096 R N 0.993 121.480 120.500 -0.022 0.000 2.389 1096 R HA 0.351 4.692 4.340 0.001 0.000 0.295 1096 R C 0.472 176.739 176.300 -0.054 0.000 1.075 1096 R CA -0.031 56.022 56.100 -0.078 0.000 1.005 1096 R CB 0.446 30.673 30.300 -0.122 0.000 0.987 1096 R HN 0.592 nan 8.270 nan 0.000 0.452 1097 T N -0.322 114.170 114.554 -0.104 0.000 2.912 1097 T HA 0.613 4.963 4.350 0.001 0.000 0.288 1097 T C -0.404 174.217 174.700 -0.132 0.000 1.030 1097 T CA -0.713 61.380 62.100 -0.011 0.000 1.020 1097 T CB 1.117 70.001 68.868 0.027 0.000 1.056 1097 T HN 0.250 nan 8.240 nan 0.000 0.480 1098 F N 0.053 119.997 119.950 -0.010 0.000 2.538 1098 F HA 0.693 5.220 4.527 0.001 0.000 0.325 1098 F C 1.127 176.972 175.800 0.076 0.000 1.066 1098 F CA -0.663 57.346 58.000 0.016 0.000 0.946 1098 F CB 1.790 40.772 39.000 -0.030 0.000 1.199 1098 F HN 0.989 nan 8.300 nan 0.000 0.473 1099 G N 0.407 109.402 108.800 0.325 0.000 2.572 1099 G HA2 0.257 4.218 3.960 0.001 0.000 0.261 1099 G HA3 0.257 4.218 3.960 0.001 0.000 0.261 1099 G C 0.352 175.465 174.900 0.356 0.000 1.197 1099 G CA -0.537 44.717 45.100 0.257 0.000 0.870 1099 G HN 0.669 nan 8.290 nan 0.000 0.548 1100 Q N 0.090 120.037 119.800 0.245 0.000 2.488 1100 Q HA 0.174 4.514 4.340 0.001 0.000 0.211 1100 Q C 0.959 177.072 176.000 0.188 0.000 0.967 1100 Q CA 0.738 56.681 55.803 0.233 0.000 0.926 1100 Q CB -0.284 28.542 28.738 0.148 0.000 0.992 1100 Q HN 1.565 nan 8.270 nan 0.000 0.506 1101 G N 0.358 109.194 108.800 0.059 0.000 2.712 1101 G HA2 -0.136 3.824 3.960 0.001 0.000 0.686 1101 G HA3 -0.136 3.824 3.960 0.001 0.000 0.686 1101 G C -0.886 173.962 174.900 -0.087 0.000 1.181 1101 G CA -0.340 44.554 45.100 -0.344 0.000 0.762 1101 G HN 0.119 nan 8.290 nan 0.000 0.641 1102 T N 2.318 116.851 114.554 -0.036 0.000 2.892 1102 T HA 0.449 4.799 4.350 0.001 0.000 0.311 1102 T C 0.266 175.039 174.700 0.122 0.000 1.033 1102 T CA -0.573 61.574 62.100 0.079 0.000 0.991 1102 T CB 1.283 70.229 68.868 0.131 0.000 0.981 1102 T HN 0.679 nan 8.240 nan 0.000 0.457 1103 K N 3.358 123.820 120.400 0.103 0.000 2.312 1103 K HA 0.417 4.737 4.320 0.001 0.000 0.287 1103 K C -0.690 176.023 176.600 0.188 0.000 1.062 1103 K CA -0.393 55.985 56.287 0.151 0.000 0.934 1103 K CB 0.552 33.128 32.500 0.126 0.000 1.027 1103 K HN 0.306 nan 8.250 nan 0.000 0.478 1104 V N 6.216 126.288 119.914 0.263 0.000 2.304 1104 V HA 0.110 4.231 4.120 0.001 0.000 0.269 1104 V C -0.003 176.330 176.094 0.398 0.000 1.036 1104 V CA -0.554 61.909 62.300 0.271 0.000 0.840 1104 V CB 0.680 32.636 31.823 0.222 0.000 1.036 1104 V HN 0.855 nan 8.190 nan 0.000 0.466 1105 E N 5.660 126.059 120.200 0.332 0.000 2.232 1105 E HA 0.644 4.995 4.350 0.001 0.000 0.265 1105 E C -0.654 176.056 176.600 0.183 0.000 1.001 1105 E CA -1.007 55.565 56.400 0.286 0.000 0.870 1105 E CB 1.778 31.653 29.700 0.292 0.000 1.175 1105 E HN 0.513 nan 8.360 nan 0.000 0.407 1106 I N 1.385 121.862 120.570 -0.154 0.000 2.471 1106 I HA 0.107 4.277 4.170 0.001 0.000 0.286 1106 I C 0.483 176.548 176.117 -0.086 0.000 1.079 1106 I CA -0.464 60.598 61.300 -0.397 0.000 1.398 1106 I CB 0.374 37.972 38.000 -0.669 0.000 1.403 1106 I HN 0.504 nan 8.210 nan 0.000 0.530 1107 K N 7.490 127.889 120.400 -0.003 0.000 2.383 1107 K HA 0.231 4.552 4.320 0.001 0.000 0.286 1107 K C -0.222 176.287 176.600 -0.152 0.000 1.051 1107 K CA -0.269 56.062 56.287 0.074 0.000 0.974 1107 K CB 0.710 33.274 32.500 0.106 0.000 0.968 1107 K HN 0.608 nan 8.250 nan 0.000 0.475 1108 R N 2.299 122.537 120.500 -0.436 0.000 2.960 1108 R HA 0.361 4.701 4.340 0.001 0.000 0.249 1108 R C -0.775 175.359 176.300 -0.276 0.000 1.192 1108 R CA -0.663 55.083 56.100 -0.589 0.000 1.035 1108 R CB 1.469 31.056 30.300 -1.188 0.000 1.234 1108 R HN 0.619 nan 8.270 nan 0.000 0.493 1109 T N 1.111 115.567 114.554 -0.162 0.000 2.899 1109 T HA 0.163 4.513 4.350 0.001 0.000 0.295 1109 T C -0.064 174.727 174.700 0.153 0.000 1.033 1109 T CA -0.543 61.566 62.100 0.013 0.000 1.084 1109 T CB 1.052 69.918 68.868 -0.002 0.000 0.979 1109 T HN 0.292 nan 8.240 nan 0.000 0.532 1110 V N 1.816 121.856 119.914 0.209 0.000 2.673 1110 V HA 0.454 4.575 4.120 0.001 0.000 0.303 1110 V C 0.524 176.763 176.094 0.241 0.000 1.046 1110 V CA -0.377 62.088 62.300 0.275 0.000 1.126 1110 V CB 0.057 31.974 31.823 0.158 0.000 0.934 1110 V HN 1.085 nan 8.190 nan 0.000 0.487 1111 A N 4.047 127.070 122.820 0.337 0.000 2.398 1111 A HA 0.849 5.169 4.320 0.001 0.000 0.301 1111 A C -0.136 177.651 177.584 0.338 0.000 1.041 1111 A CA -0.256 51.945 52.037 0.274 0.000 0.711 1111 A CB 1.463 20.605 19.000 0.235 0.000 1.240 1111 A HN 1.374 nan 8.150 nan 0.000 0.420 1112 A N 3.839 126.799 122.820 0.233 0.000 2.354 1112 A HA 0.744 5.065 4.320 0.001 0.000 0.269 1112 A C -2.304 175.362 177.584 0.137 0.000 1.109 1112 A CA -1.409 50.755 52.037 0.211 0.000 0.800 1112 A CB -0.166 18.908 19.000 0.124 0.000 1.045 1112 A HN 0.598 nan 8.150 nan 0.000 0.489 1113 P HA 0.192 nan 4.420 nan 0.000 0.279 1113 P C -0.605 176.693 177.300 -0.003 0.000 1.239 1113 P CA -0.193 62.941 63.100 0.056 0.000 0.789 1113 P CB 1.106 32.693 31.700 -0.189 0.000 0.933 1114 S N 1.707 117.425 115.700 0.031 0.000 2.473 1114 S HA 0.230 4.700 4.470 0.001 0.000 0.312 1114 S C 0.491 174.920 174.600 -0.284 0.000 1.087 1114 S CA -0.597 57.524 58.200 -0.131 0.000 1.077 1114 S CB -0.216 62.992 63.200 0.014 0.000 1.065 1114 S HN 0.195 nan 8.310 nan 0.000 0.510 1115 V N 4.170 123.867 119.914 -0.363 0.000 2.775 1115 V HA 0.445 4.566 4.120 0.001 0.000 0.299 1115 V C -0.354 175.400 176.094 -0.567 0.000 1.062 1115 V CA -0.034 62.092 62.300 -0.291 0.000 1.063 1115 V CB 0.114 31.817 31.823 -0.199 0.000 0.994 1115 V HN 0.670 nan 8.190 nan 0.000 0.483 1116 F N 3.150 123.136 119.950 0.060 0.000 2.596 1116 F HA 0.625 5.153 4.527 0.001 0.000 0.311 1116 F C -0.339 175.485 175.800 0.040 0.000 1.116 1116 F CA -0.475 57.525 58.000 0.001 0.000 0.957 1116 F CB 1.781 40.865 39.000 0.139 0.000 1.250 1116 F HN 0.262 nan 8.300 nan 0.000 0.444 1117 I N 3.256 123.822 120.570 -0.006 0.000 2.465 1117 I HA 0.567 4.738 4.170 0.001 0.000 0.291 1117 I C -1.651 174.357 176.117 -0.182 0.000 1.014 1117 I CA -0.631 60.743 61.300 0.123 0.000 1.093 1117 I CB 1.398 39.512 38.000 0.191 0.000 1.267 1117 I HN 0.466 nan 8.210 nan 0.000 0.431 1118 F N 7.797 127.785 119.950 0.063 0.000 2.529 1118 F HA 0.550 5.078 4.527 0.001 0.000 0.320 1118 F C -2.280 173.407 175.800 -0.188 0.000 1.118 1118 F CA -2.080 55.877 58.000 -0.072 0.000 0.915 1118 F CB 1.760 40.740 39.000 -0.032 0.000 1.161 1118 F HN 0.227 nan 8.300 nan 0.000 0.445 1119 P HA 0.239 nan 4.420 nan 0.000 0.282 1119 P C -2.690 174.508 177.300 -0.169 0.000 1.259 1119 P CA -1.851 61.014 63.100 -0.392 0.000 0.826 1119 P CB 0.667 31.886 31.700 -0.801 0.000 1.064 1120 P HA -0.003 nan 4.420 nan 0.000 0.265 1120 P C 0.129 177.337 177.300 -0.154 0.000 1.193 1120 P CA 0.292 63.261 63.100 -0.219 0.000 0.765 1120 P CB 0.173 31.634 31.700 -0.398 0.000 0.823 1121 S N 1.456 117.090 115.700 -0.110 0.000 2.579 1121 S HA -0.000 4.470 4.470 0.001 0.000 0.275 1121 S C 1.333 175.891 174.600 -0.070 0.000 1.345 1121 S CA -0.366 57.791 58.200 -0.071 0.000 1.031 1121 S CB 0.390 63.557 63.200 -0.056 0.000 0.892 1121 S HN 0.622 nan 8.310 nan 0.000 0.529 1122 D N 1.725 122.103 120.400 -0.037 0.000 2.133 1122 D HA -0.268 4.373 4.640 0.001 0.000 0.195 1122 D C 1.282 177.564 176.300 -0.030 0.000 0.997 1122 D CA 1.683 55.670 54.000 -0.022 0.000 0.840 1122 D CB -0.580 40.219 40.800 -0.000 0.000 0.947 1122 D HN 0.819 nan 8.370 nan 0.000 0.452 1123 E N 0.412 120.593 120.200 -0.032 0.000 2.070 1123 E HA -0.263 4.087 4.350 0.001 0.000 0.197 1123 E C 2.309 178.884 176.600 -0.043 0.000 1.004 1123 E CA 1.366 57.748 56.400 -0.031 0.000 0.805 1123 E CB -0.222 29.459 29.700 -0.031 0.000 0.744 1123 E HN 0.474 nan 8.360 nan 0.000 0.451 1124 Q N 0.744 120.507 119.800 -0.062 0.000 2.050 1124 Q HA -0.181 4.160 4.340 0.001 0.000 0.202 1124 Q C 2.289 178.236 176.000 -0.089 0.000 0.980 1124 Q CA 1.121 56.876 55.803 -0.080 0.000 0.840 1124 Q CB -0.032 28.642 28.738 -0.106 0.000 0.898 1124 Q HN 0.282 nan 8.270 nan 0.000 0.424 1125 L N 0.292 121.454 121.223 -0.101 0.000 2.046 1125 L HA -0.181 4.160 4.340 0.001 0.000 0.208 1125 L C 2.480 179.328 176.870 -0.038 0.000 1.077 1125 L CA 1.081 55.865 54.840 -0.093 0.000 0.747 1125 L CB -0.256 41.748 42.059 -0.092 0.000 0.896 1125 L HN 0.117 nan 8.230 nan 0.000 0.432 1126 K N 0.252 120.637 120.400 -0.025 0.000 2.147 1126 K HA -0.125 4.196 4.320 0.001 0.000 0.205 1126 K C 2.065 178.657 176.600 -0.013 0.000 1.049 1126 K CA 1.451 57.732 56.287 -0.010 0.000 0.936 1126 K CB -0.231 32.264 32.500 -0.008 0.000 0.722 1126 K HN 0.354 nan 8.250 nan 0.000 0.446 1127 S N -1.792 113.894 115.700 -0.024 0.000 2.603 1127 S HA 0.173 4.644 4.470 0.001 0.000 0.220 1127 S C 1.352 175.939 174.600 -0.022 0.000 0.967 1127 S CA 0.377 58.563 58.200 -0.023 0.000 0.920 1127 S CB 0.175 63.358 63.200 -0.029 0.000 0.773 1127 S HN 0.405 nan 8.310 nan 0.000 0.529 1128 G N 0.775 109.562 108.800 -0.022 0.000 2.195 1128 G HA2 -0.200 3.760 3.960 0.001 0.000 0.224 1128 G HA3 -0.200 3.760 3.960 0.001 0.000 0.224 1128 G C 0.163 175.047 174.900 -0.026 0.000 0.990 1128 G CA 0.050 45.141 45.100 -0.015 0.000 0.639 1128 G HN 1.169 nan 8.290 nan 0.000 0.514 1129 T N -1.807 112.715 114.554 -0.054 0.000 2.908 1129 T HA 0.867 5.218 4.350 0.001 0.000 0.290 1129 T C -0.367 174.247 174.700 -0.143 0.000 1.034 1129 T CA 0.164 62.218 62.100 -0.076 0.000 1.010 1129 T CB 2.490 71.315 68.868 -0.071 0.000 1.068 1129 T HN 1.755 nan 8.240 nan 0.000 0.481 1130 A N 1.566 124.279 122.820 -0.177 0.000 2.340 1130 A HA 0.684 5.004 4.320 0.001 0.000 0.297 1130 A C -0.178 177.238 177.584 -0.279 0.000 1.195 1130 A CA -0.824 51.010 52.037 -0.338 0.000 0.769 1130 A CB 1.027 19.741 19.000 -0.476 0.000 1.163 1130 A HN 0.740 nan 8.150 nan 0.000 0.472 1131 S N 1.800 117.338 115.700 -0.271 0.000 2.532 1131 S HA 0.389 4.860 4.470 0.001 0.000 0.318 1131 S C -0.140 174.336 174.600 -0.207 0.000 1.083 1131 S CA -0.450 57.620 58.200 -0.215 0.000 1.131 1131 S CB 0.897 64.007 63.200 -0.150 0.000 0.973 1131 S HN 0.581 nan 8.310 nan 0.000 0.468 1132 V N 4.100 123.859 119.914 -0.259 0.000 2.427 1132 V HA 0.267 4.387 4.120 0.001 0.000 0.268 1132 V C 0.130 176.209 176.094 -0.025 0.000 1.046 1132 V CA -0.496 61.706 62.300 -0.163 0.000 0.970 1132 V CB 0.659 32.285 31.823 -0.328 0.000 1.001 1132 V HN 0.590 nan 8.190 nan 0.000 0.476 1133 V N 4.582 124.624 119.914 0.212 0.000 2.398 1133 V HA 0.368 4.489 4.120 0.001 0.000 0.286 1133 V C -0.048 176.396 176.094 0.583 0.000 1.026 1133 V CA -0.444 62.050 62.300 0.322 0.000 0.868 1133 V CB 1.610 33.485 31.823 0.086 0.000 0.982 1133 V HN 0.992 nan 8.190 nan 0.000 0.443 1134 c N 7.521 126.473 118.600 0.588 0.000 2.316 1134 c HA 0.678 5.249 4.570 0.001 0.000 0.324 1134 c C -0.431 173.845 174.090 0.309 0.000 1.226 1134 c CA -0.565 56.009 56.329 0.407 0.000 1.450 1134 c CB -0.605 41.927 42.510 0.037 0.000 2.123 1134 c HN 0.866 nan 8.230 nan 0.000 0.454 1135 L N 7.092 128.556 121.223 0.401 0.000 2.296 1135 L HA 0.578 4.918 4.340 0.001 0.000 0.286 1135 L C -0.452 176.624 176.870 0.344 0.000 1.023 1135 L CA -0.484 54.557 54.840 0.335 0.000 0.812 1135 L CB 1.149 43.404 42.059 0.327 0.000 1.223 1135 L HN 0.470 nan 8.230 nan 0.000 0.421 1136 L N 3.249 124.625 121.223 0.254 0.000 2.296 1136 L HA 0.487 4.828 4.340 0.001 0.000 0.286 1136 L C -0.618 176.472 176.870 0.365 0.000 1.023 1136 L CA -0.527 54.449 54.840 0.227 0.000 0.812 1136 L CB 1.480 43.572 42.059 0.055 0.000 1.223 1136 L HN 0.599 nan 8.230 nan 0.000 0.421 1137 N N 1.519 120.429 118.700 0.349 0.000 2.404 1137 N HA 0.301 5.042 4.740 0.001 0.000 0.297 1137 N C -0.329 175.333 175.510 0.253 0.000 1.163 1137 N CA -0.762 52.468 53.050 0.300 0.000 0.864 1137 N CB 0.844 39.517 38.487 0.311 0.000 1.247 1137 N HN 0.470 nan 8.380 nan 0.000 0.510 1138 N N 0.687 119.453 118.700 0.110 0.000 2.718 1138 N HA -0.220 4.521 4.740 0.001 0.000 0.268 1138 N C -1.122 174.443 175.510 0.092 0.000 0.965 1138 N CA 0.746 53.816 53.050 0.033 0.000 0.817 1138 N CB -1.159 37.359 38.487 0.051 0.000 0.914 1138 N HN 0.399 nan 8.380 nan 0.000 0.558 1139 F N -0.933 119.062 119.950 0.076 0.000 2.557 1139 F HA 0.808 5.335 4.527 0.001 0.000 0.336 1139 F C -0.357 175.605 175.800 0.271 0.000 1.058 1139 F CA -1.316 56.715 58.000 0.051 0.000 0.988 1139 F CB 1.110 39.942 39.000 -0.280 0.000 1.275 1139 F HN 0.028 nan 8.300 nan 0.000 0.488 1140 Y N 1.241 121.816 120.300 0.457 0.000 2.465 1140 Y HA 0.383 4.933 4.550 0.001 0.000 0.323 1140 Y C -2.997 173.219 175.900 0.526 0.000 1.191 1140 Y CA -2.055 56.307 58.100 0.436 0.000 1.082 1140 Y CB 1.955 40.550 38.460 0.225 0.000 1.334 1140 Y HN 0.558 nan 8.280 nan 0.000 0.449 1141 P HA 0.117 nan 4.420 nan 0.000 0.274 1141 P C 0.156 177.455 177.300 -0.002 0.000 1.260 1141 P CA -0.028 62.639 63.100 -0.721 0.000 0.793 1141 P CB 1.030 32.416 31.700 -0.524 0.000 1.048 1142 R N 0.618 120.930 120.500 -0.313 0.000 2.152 1142 R HA -0.106 4.234 4.340 0.001 0.000 0.232 1142 R C 0.889 177.230 176.300 0.068 0.000 1.117 1142 R CA 0.894 56.804 56.100 -0.315 0.000 0.981 1142 R CB -0.232 29.535 30.300 -0.887 0.000 0.870 1142 R HN 0.549 nan 8.270 nan 0.000 0.451 1143 E N 1.175 121.380 120.200 0.007 0.000 2.059 1143 E HA 0.154 4.505 4.350 0.001 0.000 0.262 1143 E C -1.284 175.365 176.600 0.082 0.000 1.230 1143 E CA 0.204 56.609 56.400 0.009 0.000 0.951 1143 E CB 0.737 30.408 29.700 -0.047 0.000 1.038 1143 E HN 0.279 nan 8.360 nan 0.000 0.425 1144 A N 4.163 126.970 122.820 -0.021 0.000 2.414 1144 A HA 0.502 4.822 4.320 0.001 0.000 0.306 1144 A C -0.795 176.711 177.584 -0.131 0.000 1.054 1144 A CA -0.975 50.979 52.037 -0.138 0.000 0.724 1144 A CB 1.678 20.259 19.000 -0.699 0.000 1.267 1144 A HN 0.518 nan 8.150 nan 0.000 0.418 1145 K N 2.196 122.526 120.400 -0.117 0.000 2.507 1145 K HA 0.551 4.871 4.320 0.001 0.000 0.253 1145 K C -0.786 175.737 176.600 -0.129 0.000 0.969 1145 K CA -0.468 55.761 56.287 -0.096 0.000 0.908 1145 K CB 1.125 33.586 32.500 -0.065 0.000 1.127 1145 K HN 0.757 nan 8.250 nan 0.000 0.437 1146 V N 1.078 120.908 119.914 -0.141 0.000 2.539 1146 V HA 0.514 4.634 4.120 0.001 0.000 0.292 1146 V C -0.738 175.237 176.094 -0.199 0.000 1.045 1146 V CA -0.598 61.572 62.300 -0.216 0.000 0.945 1146 V CB 1.357 33.023 31.823 -0.262 0.000 0.993 1146 V HN 0.781 nan 8.190 nan 0.000 0.464 1147 Q N 2.900 122.544 119.800 -0.260 0.000 2.331 1147 Q HA 0.473 4.813 4.340 0.001 0.000 0.272 1147 Q C -1.807 174.065 176.000 -0.213 0.000 1.062 1147 Q CA -0.291 55.424 55.803 -0.148 0.000 0.806 1147 Q CB 2.828 31.526 28.738 -0.066 0.000 1.312 1147 Q HN 0.872 nan 8.270 nan 0.000 0.431 1148 W N 2.080 123.402 121.300 0.035 0.000 2.417 1148 W HA 0.428 5.088 4.660 0.001 0.000 0.317 1148 W C -0.002 176.535 176.519 0.029 0.000 1.121 1148 W CA -0.421 56.957 57.345 0.055 0.000 1.208 1148 W CB 1.140 30.645 29.460 0.075 0.000 1.253 1148 W HN 0.192 nan 8.180 nan 0.000 0.533 1149 K N 3.013 123.573 120.400 0.267 0.000 2.621 1149 K HA 0.348 4.668 4.320 0.001 0.000 0.233 1149 K C -1.205 175.437 176.600 0.069 0.000 0.972 1149 K CA -0.678 55.679 56.287 0.118 0.000 0.988 1149 K CB 1.585 34.113 32.500 0.047 0.000 1.187 1149 K HN 0.174 nan 8.250 nan 0.000 0.471 1150 V N 3.990 123.894 119.914 -0.017 0.000 2.353 1150 V HA 0.041 4.162 4.120 0.001 0.000 0.264 1150 V C 0.024 175.960 176.094 -0.263 0.000 1.049 1150 V CA -0.200 61.943 62.300 -0.262 0.000 0.896 1150 V CB 0.536 32.110 31.823 -0.415 0.000 1.025 1150 V HN 0.837 nan 8.190 nan 0.000 0.475 1151 D N 4.644 124.891 120.400 -0.256 0.000 2.746 1151 D HA -0.177 4.463 4.640 0.001 0.000 0.236 1151 D C 0.661 176.914 176.300 -0.077 0.000 1.129 1151 D CA 0.922 54.837 54.000 -0.142 0.000 0.691 1151 D CB -1.070 39.704 40.800 -0.043 0.000 1.077 1151 D HN 0.866 nan 8.370 nan 0.000 0.432 1152 N N -2.778 115.881 118.700 -0.069 0.000 2.714 1152 N HA -0.217 4.524 4.740 0.001 0.000 0.250 1152 N C -0.117 175.380 175.510 -0.021 0.000 1.117 1152 N CA 1.362 54.391 53.050 -0.035 0.000 0.719 1152 N CB -1.367 37.100 38.487 -0.033 0.000 1.081 1152 N HN 0.661 nan 8.380 nan 0.000 0.557 1153 A N 0.146 122.951 122.820 -0.024 0.000 2.303 1153 A HA 0.589 4.909 4.320 0.001 0.000 0.320 1153 A C 0.281 177.870 177.584 0.009 0.000 1.192 1153 A CA -0.590 51.441 52.037 -0.009 0.000 0.821 1153 A CB 0.918 19.910 19.000 -0.014 0.000 1.188 1153 A HN 0.156 nan 8.150 nan 0.000 0.492 1154 L N 2.744 123.981 121.223 0.023 0.000 2.499 1154 L HA 0.096 4.437 4.340 0.001 0.000 0.273 1154 L C -0.007 176.900 176.870 0.061 0.000 1.195 1154 L CA 0.803 55.671 54.840 0.047 0.000 0.882 1154 L CB 0.367 42.448 42.059 0.037 0.000 1.133 1154 L HN 0.676 nan 8.230 nan 0.000 0.483 1155 Q N 2.899 122.766 119.800 0.111 0.000 2.293 1155 Q HA 0.519 4.859 4.340 0.001 0.000 0.261 1155 Q C -0.817 175.257 176.000 0.124 0.000 0.960 1155 Q CA -0.382 55.489 55.803 0.114 0.000 0.882 1155 Q CB 2.164 30.997 28.738 0.159 0.000 1.275 1155 Q HN 0.541 nan 8.270 nan 0.000 0.445 1156 S N -0.301 115.447 115.700 0.081 0.000 2.572 1156 S HA 0.673 5.144 4.470 0.001 0.000 0.274 1156 S C 0.487 175.118 174.600 0.052 0.000 1.150 1156 S CA -0.144 58.101 58.200 0.075 0.000 0.944 1156 S CB 1.826 65.061 63.200 0.058 0.000 1.071 1156 S HN 0.851 nan 8.310 nan 0.000 0.479 1157 G N 2.623 111.454 108.800 0.052 0.000 2.213 1157 G HA2 -0.264 3.697 3.960 0.001 0.000 0.236 1157 G HA3 -0.264 3.697 3.960 0.001 0.000 0.236 1157 G C 0.187 175.098 174.900 0.018 0.000 0.991 1157 G CA 0.257 45.377 45.100 0.033 0.000 0.629 1157 G HN 0.834 nan 8.290 nan 0.000 0.517 1158 N N 0.420 119.124 118.700 0.006 0.000 2.235 1158 N HA 0.346 5.087 4.740 0.001 0.000 0.231 1158 N C 0.243 175.701 175.510 -0.086 0.000 1.177 1158 N CA 0.639 53.666 53.050 -0.039 0.000 0.874 1158 N CB 0.330 38.785 38.487 -0.054 0.000 1.097 1158 N HN 0.859 nan 8.380 nan 0.000 0.518 1159 S N -0.507 115.186 115.700 -0.011 0.000 2.536 1159 S HA 0.611 5.081 4.470 0.001 0.000 0.298 1159 S C -0.780 173.876 174.600 0.093 0.000 1.083 1159 S CA -0.766 57.454 58.200 0.033 0.000 0.995 1159 S CB 2.187 65.549 63.200 0.271 0.000 1.058 1159 S HN 0.152 nan 8.310 nan 0.000 0.488 1160 Q N 1.031 120.898 119.800 0.111 0.000 2.274 1160 Q HA 0.394 4.735 4.340 0.001 0.000 0.268 1160 Q C -1.193 174.884 176.000 0.129 0.000 1.015 1160 Q CA -0.377 55.484 55.803 0.096 0.000 0.775 1160 Q CB 2.508 31.276 28.738 0.050 0.000 1.256 1160 Q HN 0.728 nan 8.270 nan 0.000 0.442 1161 E N 0.905 121.176 120.200 0.119 0.000 2.250 1161 E HA 0.524 4.874 4.350 0.001 0.000 0.269 1161 E C -0.765 175.891 176.600 0.093 0.000 1.018 1161 E CA -0.510 55.960 56.400 0.117 0.000 0.873 1161 E CB 1.747 31.509 29.700 0.102 0.000 1.134 1161 E HN 0.321 nan 8.360 nan 0.000 0.403 1162 S N 1.530 117.290 115.700 0.100 0.000 2.750 1162 S HA 0.294 4.764 4.470 0.001 0.000 0.276 1162 S C -1.337 173.329 174.600 0.110 0.000 1.165 1162 S CA -0.710 57.543 58.200 0.088 0.000 1.047 1162 S CB 0.615 63.858 63.200 0.072 0.000 1.056 1162 S HN 0.214 nan 8.310 nan 0.000 0.481 1163 V N 4.966 124.947 119.914 0.113 0.000 2.427 1163 V HA 0.543 4.663 4.120 0.001 0.000 0.286 1163 V C 1.220 177.396 176.094 0.137 0.000 1.034 1163 V CA -0.491 61.896 62.300 0.145 0.000 0.893 1163 V CB 1.329 33.235 31.823 0.138 0.000 0.982 1163 V HN 0.978 nan 8.190 nan 0.000 0.452 1164 T N 1.472 116.110 114.554 0.139 0.000 2.698 1164 T HA 0.335 4.685 4.350 0.001 0.000 0.295 1164 T C 0.039 174.830 174.700 0.151 0.000 1.007 1164 T CA -0.282 61.880 62.100 0.103 0.000 0.980 1164 T CB 1.059 69.955 68.868 0.047 0.000 1.036 1164 T HN 0.645 nan 8.240 nan 0.000 0.526 1165 E N -0.278 119.969 120.200 0.077 0.000 2.318 1165 E HA 0.185 4.535 4.350 0.001 0.000 0.265 1165 E C -0.185 176.360 176.600 -0.092 0.000 1.069 1165 E CA -0.474 55.969 56.400 0.071 0.000 0.893 1165 E CB 0.757 30.481 29.700 0.039 0.000 1.076 1165 E HN 0.670 nan 8.360 nan 0.000 0.414 1166 Q N 2.034 121.705 119.800 -0.215 0.000 2.242 1166 Q HA -0.070 4.270 4.340 0.001 0.000 0.284 1166 Q C -0.826 174.967 176.000 -0.346 0.000 1.130 1166 Q CA 0.252 55.696 55.803 -0.599 0.000 0.940 1166 Q CB 0.109 28.577 28.738 -0.449 0.000 1.146 1166 Q HN 0.509 nan 8.270 nan 0.000 0.388 1167 D N 1.484 121.674 120.400 -0.351 0.000 2.531 1167 D HA -0.098 4.543 4.640 0.001 0.000 0.239 1167 D C 0.936 177.124 176.300 -0.186 0.000 1.144 1167 D CA 0.694 54.567 54.000 -0.213 0.000 0.869 1167 D CB 0.831 41.519 40.800 -0.187 0.000 1.160 1167 D HN 0.578 nan 8.370 nan 0.000 0.484 1168 S N 2.920 118.544 115.700 -0.127 0.000 2.447 1168 S HA -0.178 4.293 4.470 0.001 0.000 0.233 1168 S C 1.369 175.909 174.600 -0.100 0.000 1.006 1168 S CA 0.768 58.906 58.200 -0.104 0.000 0.957 1168 S CB -0.039 63.123 63.200 -0.064 0.000 0.773 1168 S HN 0.522 nan 8.310 nan 0.000 0.507 1169 K N 1.514 121.855 120.400 -0.098 0.000 2.128 1169 K HA 0.058 4.379 4.320 0.001 0.000 0.202 1169 K C 0.763 177.303 176.600 -0.101 0.000 1.050 1169 K CA 1.188 57.425 56.287 -0.083 0.000 0.966 1169 K CB -0.014 32.448 32.500 -0.064 0.000 0.759 1169 K HN 0.573 nan 8.250 nan 0.000 0.454 1170 D N -1.337 118.987 120.400 -0.126 0.000 2.563 1170 D HA 0.120 4.761 4.640 0.001 0.000 0.237 1170 D C -0.493 175.681 176.300 -0.209 0.000 1.282 1170 D CA -0.310 53.606 54.000 -0.141 0.000 0.816 1170 D CB 0.495 41.234 40.800 -0.101 0.000 1.066 1170 D HN -0.120 nan 8.370 nan 0.000 0.501 1171 S N -0.553 114.993 115.700 -0.256 0.000 3.402 1171 S HA -0.194 4.276 4.470 0.001 0.000 0.329 1171 S C 0.618 174.977 174.600 -0.402 0.000 1.194 1171 S CA 1.251 59.238 58.200 -0.355 0.000 0.951 1171 S CB -2.386 60.573 63.200 -0.403 0.000 0.975 1171 S HN 0.856 nan 8.310 nan 0.000 0.574 1172 T N -1.389 112.963 114.554 -0.338 0.000 2.936 1172 T HA 0.757 5.107 4.350 0.001 0.000 0.282 1172 T C -0.233 174.155 174.700 -0.520 0.000 1.003 1172 T CA -0.638 61.291 62.100 -0.287 0.000 1.005 1172 T CB 1.120 69.892 68.868 -0.159 0.000 1.097 1172 T HN 0.174 nan 8.240 nan 0.000 0.532 1173 Y N -0.638 119.399 120.300 -0.439 0.000 2.621 1173 Y HA 0.691 5.241 4.550 0.001 0.000 0.334 1173 Y C 0.490 175.949 175.900 -0.734 0.000 1.074 1173 Y CA -0.897 56.859 58.100 -0.573 0.000 1.149 1173 Y CB 2.473 40.504 38.460 -0.715 0.000 1.302 1173 Y HN 0.798 nan 8.280 nan 0.000 0.501 1174 S N 1.226 116.817 115.700 -0.182 0.000 2.541 1174 S HA 0.668 5.139 4.470 0.001 0.000 0.271 1174 S C -1.800 172.949 174.600 0.248 0.000 1.133 1174 S CA -0.763 57.480 58.200 0.072 0.000 0.876 1174 S CB 1.986 65.228 63.200 0.070 0.000 1.105 1174 S HN 0.590 nan 8.310 nan 0.000 0.470 1175 L N 1.909 123.360 121.223 0.379 0.000 2.350 1175 L HA 0.890 5.231 4.340 0.001 0.000 0.260 1175 L C -1.264 175.726 176.870 0.199 0.000 1.015 1175 L CA -0.373 54.635 54.840 0.280 0.000 0.821 1175 L CB 2.108 44.347 42.059 0.300 0.000 1.370 1175 L HN 0.814 nan 8.230 nan 0.000 0.416 1176 S N 1.251 117.045 115.700 0.156 0.000 2.733 1176 S HA 0.529 4.999 4.470 0.001 0.000 0.294 1176 S C -0.870 173.830 174.600 0.168 0.000 1.149 1176 S CA -0.587 57.701 58.200 0.146 0.000 1.034 1176 S CB 1.525 64.782 63.200 0.094 0.000 1.015 1176 S HN 0.602 nan 8.310 nan 0.000 0.486 1177 S N 2.197 118.037 115.700 0.234 0.000 2.475 1177 S HA 0.764 5.235 4.470 0.001 0.000 0.298 1177 S C -0.660 174.233 174.600 0.489 0.000 1.119 1177 S CA -0.299 58.110 58.200 0.347 0.000 1.085 1177 S CB 0.956 64.366 63.200 0.350 0.000 1.028 1177 S HN 0.792 nan 8.310 nan 0.000 0.489 1178 T N 4.923 119.668 114.554 0.318 0.000 2.840 1178 T HA 0.409 4.760 4.350 0.001 0.000 0.287 1178 T C -1.090 173.505 174.700 -0.175 0.000 0.991 1178 T CA -0.438 61.721 62.100 0.098 0.000 0.964 1178 T CB 1.137 70.019 68.868 0.024 0.000 0.954 1178 T HN 0.482 nan 8.240 nan 0.000 0.438 1179 L N 4.182 125.027 121.223 -0.630 0.000 2.262 1179 L HA 0.530 4.871 4.340 0.001 0.000 0.288 1179 L C -0.268 176.335 176.870 -0.444 0.000 1.035 1179 L CA 0.182 54.514 54.840 -0.845 0.000 0.820 1179 L CB 0.603 41.669 42.059 -1.655 0.000 1.204 1179 L HN 0.615 nan 8.230 nan 0.000 0.424 1180 T N 6.681 121.076 114.554 -0.265 0.000 2.758 1180 T HA 0.681 5.031 4.350 0.001 0.000 0.285 1180 T C -0.303 174.329 174.700 -0.115 0.000 0.981 1180 T CA -0.329 61.668 62.100 -0.172 0.000 0.965 1180 T CB 0.688 69.486 68.868 -0.116 0.000 0.927 1180 T HN 0.438 nan 8.240 nan 0.000 0.448 1181 L N 1.586 122.758 121.223 -0.085 0.000 2.309 1181 L HA 0.691 5.031 4.340 0.001 0.000 0.261 1181 L C 0.425 177.299 176.870 0.007 0.000 1.021 1181 L CA -1.352 53.486 54.840 -0.003 0.000 0.823 1181 L CB 1.858 43.967 42.059 0.082 0.000 1.366 1181 L HN 0.595 nan 8.230 nan 0.000 0.423 1182 S N -0.819 114.908 115.700 0.044 0.000 2.565 1182 S HA 0.159 4.629 4.470 0.001 0.000 0.276 1182 S C 0.809 175.458 174.600 0.082 0.000 1.326 1182 S CA -0.672 57.551 58.200 0.039 0.000 1.045 1182 S CB 1.535 64.761 63.200 0.043 0.000 0.918 1182 S HN 0.792 nan 8.310 nan 0.000 0.505 1183 K N 1.794 122.224 120.400 0.051 0.000 2.107 1183 K HA -0.280 4.041 4.320 0.001 0.000 0.211 1183 K C 2.085 178.782 176.600 0.162 0.000 1.049 1183 K CA 1.748 58.088 56.287 0.087 0.000 0.927 1183 K CB -0.874 31.651 32.500 0.041 0.000 0.714 1183 K HN 0.818 nan 8.250 nan 0.000 0.452 1184 A N 1.290 124.178 122.820 0.113 0.000 1.877 1184 A HA -0.206 4.114 4.320 0.001 0.000 0.216 1184 A C 1.662 179.325 177.584 0.131 0.000 1.186 1184 A CA 2.196 54.294 52.037 0.103 0.000 0.620 1184 A CB -0.700 18.340 19.000 0.065 0.000 0.822 1184 A HN 0.501 nan 8.150 nan 0.000 0.443 1185 D N -2.273 118.221 120.400 0.157 0.000 2.178 1185 D HA -0.106 4.535 4.640 0.001 0.000 0.202 1185 D C 1.628 178.134 176.300 0.343 0.000 0.974 1185 D CA 1.264 55.391 54.000 0.211 0.000 0.841 1185 D CB -0.256 40.659 40.800 0.191 0.000 0.953 1185 D HN 0.637 nan 8.370 nan 0.000 0.478 1186 Y N 1.747 122.168 120.300 0.201 0.000 2.114 1186 Y HA -0.198 4.352 4.550 0.001 0.000 0.284 1186 Y C 1.894 177.971 175.900 0.294 0.000 1.143 1186 Y CA 1.573 59.835 58.100 0.270 0.000 1.135 1186 Y CB 0.018 38.539 38.460 0.101 0.000 0.980 1186 Y HN -0.070 nan 8.280 nan 0.000 0.499 1187 E N 0.434 120.764 120.200 0.217 0.000 2.267 1187 E HA -0.222 4.129 4.350 0.001 0.000 0.197 1187 E C 1.155 177.742 176.600 -0.021 0.000 0.998 1187 E CA 1.388 57.840 56.400 0.087 0.000 0.830 1187 E CB -0.243 29.530 29.700 0.121 0.000 0.751 1187 E HN 0.604 nan 8.360 nan 0.000 0.491 1188 K N 0.413 120.783 120.400 -0.051 0.000 2.596 1188 K HA 0.108 4.428 4.320 0.001 0.000 0.211 1188 K C -0.218 176.061 176.600 -0.536 0.000 1.046 1188 K CA 0.120 56.267 56.287 -0.233 0.000 1.202 1188 K CB 0.235 32.595 32.500 -0.235 0.000 0.925 1188 K HN 0.004 nan 8.250 nan 0.000 0.486 1189 H N 0.291 119.265 119.070 -0.160 0.000 2.974 1189 H HA 0.165 4.721 4.556 0.001 0.000 0.366 1189 H C -0.478 174.602 175.328 -0.414 0.000 1.155 1189 H CA -0.759 55.102 56.048 -0.312 0.000 1.186 1189 H CB 2.498 32.004 29.762 -0.427 0.000 1.799 1189 H HN 0.015 nan 8.280 nan 0.000 0.541 1190 K N 1.633 121.851 120.400 -0.303 0.000 2.214 1190 K HA 0.186 4.507 4.320 0.001 0.000 0.210 1190 K C -0.036 176.283 176.600 -0.469 0.000 1.036 1190 K CA 0.349 56.453 56.287 -0.306 0.000 0.958 1190 K CB 0.556 32.944 32.500 -0.187 0.000 0.973 1190 K HN 0.193 nan 8.250 nan 0.000 0.466 1191 V N 2.802 122.454 119.914 -0.436 0.000 2.455 1191 V HA 0.116 4.236 4.120 0.001 0.000 0.273 1191 V C -0.936 174.825 176.094 -0.556 0.000 1.045 1191 V CA -0.165 61.887 62.300 -0.413 0.000 0.976 1191 V CB 0.262 31.953 31.823 -0.220 0.000 0.993 1191 V HN 0.181 nan 8.190 nan 0.000 0.475 1192 Y N 3.361 123.470 120.300 -0.317 0.000 2.402 1192 Y HA 0.653 5.203 4.550 0.001 0.000 0.332 1192 Y C 0.452 176.434 175.900 0.137 0.000 0.960 1192 Y CA -0.421 57.647 58.100 -0.054 0.000 1.228 1192 Y CB 1.588 40.053 38.460 0.008 0.000 1.120 1192 Y HN 0.703 nan 8.280 nan 0.000 0.491 1193 A N 2.343 125.322 122.820 0.266 0.000 2.317 1193 A HA 0.572 4.892 4.320 0.001 0.000 0.327 1193 A C -0.995 176.664 177.584 0.125 0.000 1.178 1193 A CA -0.610 51.533 52.037 0.176 0.000 0.817 1193 A CB 0.725 19.760 19.000 0.057 0.000 1.189 1193 A HN 0.841 nan 8.150 nan 0.000 0.489 1194 c N 3.100 121.660 118.600 -0.066 0.000 2.250 1194 c HA 0.546 5.116 4.570 0.001 0.000 0.319 1194 c C 0.092 174.019 174.090 -0.272 0.000 1.124 1194 c CA -0.472 55.601 56.329 -0.428 0.000 1.527 1194 c CB -1.085 41.102 42.510 -0.539 0.000 2.001 1194 c HN 0.896 nan 8.230 nan 0.000 0.435 1195 E N 4.587 124.638 120.200 -0.247 0.000 2.089 1195 E HA 0.473 4.823 4.350 0.001 0.000 0.284 1195 E C -1.021 175.466 176.600 -0.188 0.000 1.023 1195 E CA -0.210 56.091 56.400 -0.165 0.000 0.819 1195 E CB 0.909 30.544 29.700 -0.107 0.000 1.076 1195 E HN 0.626 nan 8.360 nan 0.000 0.396 1196 V N 4.712 124.526 119.914 -0.167 0.000 2.370 1196 V HA 0.293 4.413 4.120 0.001 0.000 0.283 1196 V C 0.173 176.198 176.094 -0.116 0.000 1.023 1196 V CA -0.638 61.562 62.300 -0.167 0.000 0.857 1196 V CB 1.477 33.185 31.823 -0.192 0.000 0.985 1196 V HN 0.811 nan 8.190 nan 0.000 0.443 1197 T N 1.467 115.961 114.554 -0.100 0.000 2.779 1197 T HA 0.717 5.067 4.350 0.001 0.000 0.280 1197 T C -0.856 173.827 174.700 -0.027 0.000 0.987 1197 T CA -0.588 61.475 62.100 -0.062 0.000 0.966 1197 T CB 1.340 70.172 68.868 -0.061 0.000 0.933 1197 T HN 0.788 nan 8.240 nan 0.000 0.442 1198 H N 1.261 120.250 119.070 -0.135 0.000 2.930 1198 H HA 0.368 4.924 4.556 0.001 0.000 0.371 1198 H C 0.696 175.974 175.328 -0.083 0.000 1.169 1198 H CA -0.702 55.259 56.048 -0.144 0.000 1.157 1198 H CB 2.382 32.027 29.762 -0.196 0.000 1.789 1198 H HN 0.671 nan 8.280 nan 0.000 0.547 1199 Q N 2.287 121.658 119.800 -0.716 0.000 2.576 1199 Q HA -0.037 4.304 4.340 0.001 0.000 0.218 1199 Q C 0.341 176.146 176.000 -0.324 0.000 0.983 1199 Q CA 1.369 56.898 55.803 -0.457 0.000 0.920 1199 Q CB -0.106 28.383 28.738 -0.415 0.000 0.973 1199 Q HN 0.841 nan 8.270 nan 0.000 0.528 1200 G N -0.103 108.521 108.800 -0.293 0.000 3.575 1200 G HA2 0.309 4.270 3.960 0.001 0.000 0.273 1200 G HA3 0.309 4.270 3.960 0.001 0.000 0.273 1200 G C -0.221 174.704 174.900 0.043 0.000 1.053 1200 G CA -0.316 44.777 45.100 -0.011 0.000 0.803 1200 G HN 0.109 nan 8.290 nan 0.000 0.528 1201 L N 1.026 122.251 121.223 0.004 0.000 2.349 1201 L HA 0.256 4.596 4.340 0.001 0.000 0.278 1201 L C 1.225 178.084 176.870 -0.019 0.000 0.996 1201 L CA -0.654 54.190 54.840 0.007 0.000 0.825 1201 L CB 2.069 44.135 42.059 0.011 0.000 1.243 1201 L HN 0.046 nan 8.230 nan 0.000 0.412 1202 S N 0.660 116.351 115.700 -0.015 0.000 2.383 1202 S HA -0.078 4.392 4.470 0.001 0.000 0.229 1202 S C 0.655 175.241 174.600 -0.024 0.000 1.030 1202 S CA 0.914 59.103 58.200 -0.019 0.000 1.002 1202 S CB -0.027 63.165 63.200 -0.014 0.000 0.829 1202 S HN 0.642 nan 8.310 nan 0.000 0.467 1203 S N 0.852 116.538 115.700 -0.024 0.000 2.549 1203 S HA 0.477 4.948 4.470 0.001 0.000 0.280 1203 S C -2.997 171.583 174.600 -0.033 0.000 1.109 1203 S CA -1.312 56.871 58.200 -0.028 0.000 0.905 1203 S CB 1.665 64.850 63.200 -0.025 0.000 1.081 1203 S HN -0.060 nan 8.310 nan 0.000 0.477 1204 P HA 0.061 nan 4.420 nan 0.000 0.257 1204 P C -0.436 176.832 177.300 -0.054 0.000 1.189 1204 P CA -0.172 62.898 63.100 -0.049 0.000 0.780 1204 P CB -0.095 31.575 31.700 -0.051 0.000 0.772 1205 V N 1.979 121.855 119.914 -0.063 0.000 2.530 1205 V HA 0.462 4.583 4.120 0.001 0.000 0.282 1205 V C 0.079 176.123 176.094 -0.082 0.000 1.048 1205 V CA 0.070 62.329 62.300 -0.069 0.000 0.997 1205 V CB 1.031 32.807 31.823 -0.077 0.000 0.987 1205 V HN 0.359 nan 8.190 nan 0.000 0.477 1206 T N 5.532 120.045 114.554 -0.068 0.000 2.807 1206 T HA 0.513 4.864 4.350 0.001 0.000 0.279 1206 T C -0.418 174.252 174.700 -0.050 0.000 0.993 1206 T CA -0.673 61.387 62.100 -0.067 0.000 0.970 1206 T CB 1.273 70.112 68.868 -0.048 0.000 0.950 1206 T HN 0.733 nan 8.240 nan 0.000 0.441 1207 K N 2.737 123.107 120.400 -0.050 0.000 2.274 1207 K HA 0.734 5.055 4.320 0.001 0.000 0.262 1207 K C -0.340 176.304 176.600 0.072 0.000 0.961 1207 K CA -0.598 55.684 56.287 -0.009 0.000 0.833 1207 K CB 1.875 34.352 32.500 -0.040 0.000 1.102 1207 K HN 0.843 nan 8.250 nan 0.000 0.436 1208 S N 1.372 117.148 115.700 0.127 0.000 2.656 1208 S HA 0.823 5.294 4.470 0.001 0.000 0.273 1208 S C -0.897 173.894 174.600 0.320 0.000 1.168 1208 S CA -1.003 57.334 58.200 0.229 0.000 0.817 1208 S CB 1.390 64.658 63.200 0.113 0.000 1.146 1208 S HN 0.530 nan 8.310 nan 0.000 0.475 1209 F N -0.971 119.064 119.950 0.141 0.000 2.668 1209 F HA 0.696 5.224 4.527 0.001 0.000 0.309 1209 F C -1.652 174.234 175.800 0.143 0.000 1.117 1209 F CA -1.043 57.033 58.000 0.127 0.000 0.951 1209 F CB 1.090 40.175 39.000 0.142 0.000 1.323 1209 F HN 0.504 nan 8.300 nan 0.000 0.451 1210 N N 2.105 120.755 118.700 -0.083 0.000 2.438 1210 N HA 0.237 4.977 4.740 0.001 0.000 0.282 1210 N C -0.877 174.584 175.510 -0.082 0.000 1.037 1210 N CA -0.677 52.263 53.050 -0.184 0.000 0.942 1210 N CB 2.014 40.477 38.487 -0.039 0.000 1.136 1210 N HN 0.741 nan 8.380 nan 0.000 0.481 1211 R N 1.104 121.498 120.500 -0.175 0.000 2.513 1211 R HA 0.066 4.407 4.340 0.001 0.000 0.333 1211 R C 0.815 177.214 176.300 0.166 0.000 0.925 1211 R CA 1.169 57.329 56.100 0.099 0.000 1.072 1211 R CB -0.545 29.730 30.300 -0.043 0.000 0.914 1211 R HN 0.879 nan 8.270 nan 0.000 0.408 1212 G N 3.388 112.359 108.800 0.284 0.000 2.157 1212 G HA2 -0.316 3.644 3.960 0.001 0.000 0.239 1212 G HA3 -0.316 3.644 3.960 0.001 0.000 0.239 1212 G C 0.463 175.457 174.900 0.157 0.000 0.982 1212 G CA 0.404 45.618 45.100 0.191 0.000 0.650 1212 G HN 0.799 nan 8.290 nan 0.000 0.527 1213 E N -0.345 119.972 120.200 0.194 0.000 2.371 1213 E HA 0.219 4.569 4.350 0.001 0.000 0.194 1213 E C 1.535 178.215 176.600 0.134 0.000 1.012 1213 E CA 0.719 57.207 56.400 0.146 0.000 0.860 1213 E CB -0.189 29.602 29.700 0.152 0.000 0.811 1213 E HN 0.721 nan 8.360 nan 0.000 0.502 1214 C N 0.000 119.396 119.300 0.160 0.000 2.653 1214 C HA 0.000 4.460 4.460 0.001 0.000 0.325 1214 C CA 0.000 59.079 59.018 0.101 0.000 1.963 1214 C CB 0.000 27.784 27.740 0.073 0.000 2.134 1214 C HN 0.000 nan 8.230 nan 0.000 0.568