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 1wc5_1_D DATA FIRST_RESID 1005 DATA SEQUENCE RPEPRLITIL FSDIVGFTRM SNALQSQGVA ELLNEYLGEM TRAVFENQGT DATA SEQUENCE VDKFVGDAIM ALYGAPEEMS PSEQVRRAIA TARQMLVALE KLNQGWQERG DATA SEQUENCE LVGXXEVPPV RFRCGIHQGM AVVGLFGSQE RSDFTAIGPS VNIAARLQEA DATA SEQUENCE TAPNSIMVSA MVAQYVPDEE IIKREFLELK GIDEPVMTCV INPNM 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 1005 R HA 0.000 nan 4.340 nan 0.000 0.208 1005 R C 0.000 176.255 176.300 -0.074 0.000 0.893 1005 R CA 0.000 56.055 56.100 -0.076 0.000 0.921 1005 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 1006 P HA 0.144 nan 4.420 nan 0.000 0.276 1006 P C -1.242 176.062 177.300 0.007 0.000 1.235 1006 P CA -0.089 62.952 63.100 -0.099 0.000 0.772 1006 P CB 0.755 32.247 31.700 -0.346 0.000 0.871 1007 E N 3.881 124.115 120.200 0.057 0.000 2.343 1007 E HA 0.558 4.908 4.350 0.000 0.000 0.270 1007 E C -2.935 173.711 176.600 0.077 0.000 0.895 1007 E CA -2.601 53.834 56.400 0.058 0.000 0.767 1007 E CB 2.164 31.888 29.700 0.041 0.000 1.248 1007 E HN 0.164 nan 8.360 nan 0.000 0.440 1008 P HA 0.222 nan 4.420 nan 0.000 0.282 1008 P C -0.974 176.357 177.300 0.051 0.000 1.249 1008 P CA -0.373 62.763 63.100 0.059 0.000 0.806 1008 P CB 0.918 32.648 31.700 0.051 0.000 0.984 1009 R N 1.065 121.594 120.500 0.048 0.000 2.690 1009 R HA 0.508 4.849 4.340 0.000 0.000 0.269 1009 R C -1.472 174.847 176.300 0.033 0.000 1.037 1009 R CA -1.208 54.916 56.100 0.041 0.000 0.877 1009 R CB 0.353 30.683 30.300 0.050 0.000 1.255 1009 R HN 0.249 nan 8.270 nan 0.000 0.467 1010 L N 3.147 124.386 121.223 0.027 0.000 2.360 1010 L HA 0.497 4.837 4.340 0.000 0.000 0.276 1010 L C -0.344 176.535 176.870 0.015 0.000 1.121 1010 L CA 0.074 54.924 54.840 0.016 0.000 0.845 1010 L CB 0.569 42.638 42.059 0.017 0.000 1.143 1010 L HN 0.661 nan 8.230 nan 0.000 0.452 1011 I N 0.249 120.821 120.570 0.003 0.000 3.095 1011 I HA 0.595 4.765 4.170 0.000 0.000 0.310 1011 I C -0.950 175.164 176.117 -0.005 0.000 1.196 1011 I CA -0.633 60.676 61.300 0.015 0.000 0.985 1011 I CB 2.516 40.530 38.000 0.024 0.000 1.250 1011 I HN 0.341 nan 8.210 nan 0.000 0.446 1012 T N 4.128 118.706 114.554 0.040 0.000 2.786 1012 T HA 0.665 5.016 4.350 0.000 0.000 0.283 1012 T C -0.461 174.311 174.700 0.119 0.000 0.992 1012 T CA -0.162 61.956 62.100 0.030 0.000 0.954 1012 T CB 1.034 69.884 68.868 -0.031 0.000 0.934 1012 T HN 0.341 nan 8.240 nan 0.000 0.440 1013 I N 3.524 124.138 120.570 0.073 0.000 2.392 1013 I HA 0.555 4.725 4.170 0.000 0.000 0.295 1013 I C -0.371 175.783 176.117 0.061 0.000 0.985 1013 I CA -0.663 60.663 61.300 0.044 0.000 1.221 1013 I CB 1.485 39.503 38.000 0.030 0.000 1.366 1013 I HN 0.443 nan 8.210 nan 0.000 0.467 1014 L N 5.937 127.148 121.223 -0.020 0.000 2.385 1014 L HA 0.634 4.974 4.340 0.000 0.000 0.273 1014 L C -1.734 175.043 176.870 -0.155 0.000 0.990 1014 L CA -0.374 54.477 54.840 0.017 0.000 0.821 1014 L CB 1.309 43.430 42.059 0.104 0.000 1.279 1014 L HN 0.395 nan 8.230 nan 0.000 0.412 1015 F N 2.897 122.872 119.950 0.040 0.000 2.482 1015 F HA 0.508 5.035 4.527 0.000 0.000 0.331 1015 F C 0.195 175.990 175.800 -0.007 0.000 1.115 1015 F CA -0.331 57.679 58.000 0.016 0.000 0.955 1015 F CB 2.302 41.317 39.000 0.026 0.000 1.136 1015 F HN 0.387 nan 8.300 nan 0.000 0.452 1016 S N 2.549 118.330 115.700 0.135 0.000 2.502 1016 S HA 0.554 5.024 4.470 0.000 0.000 0.304 1016 S C -1.815 172.827 174.600 0.069 0.000 1.097 1016 S CA -0.445 57.726 58.200 -0.048 0.000 1.045 1016 S CB 1.142 64.170 63.200 -0.287 0.000 1.019 1016 S HN 0.663 nan 8.310 nan 0.000 0.481 1017 D N 3.442 123.905 120.400 0.104 0.000 2.990 1017 D HA 0.371 5.011 4.640 0.000 0.000 0.227 1017 D C -0.698 175.675 176.300 0.122 0.000 1.249 1017 D CA -0.452 53.609 54.000 0.102 0.000 0.891 1017 D CB 1.133 41.989 40.800 0.092 0.000 1.647 1017 D HN 0.540 nan 8.370 nan 0.000 0.530 1018 I N 2.596 123.160 120.570 -0.010 0.000 2.556 1018 I HA 0.140 4.310 4.170 0.000 0.000 0.284 1018 I C 0.697 176.846 176.117 0.054 0.000 1.114 1018 I CA -0.656 60.627 61.300 -0.028 0.000 1.418 1018 I CB 1.317 39.144 38.000 -0.289 0.000 1.394 1018 I HN 0.195 nan 8.210 nan 0.000 0.552 1019 V N 7.285 127.254 119.914 0.092 0.000 2.530 1019 V HA 0.411 4.531 4.120 0.000 0.000 0.282 1019 V C 1.160 177.301 176.094 0.078 0.000 1.048 1019 V CA 0.471 62.819 62.300 0.080 0.000 0.997 1019 V CB 0.718 32.582 31.823 0.069 0.000 0.987 1019 V HN 1.067 nan 8.190 nan 0.000 0.477 1020 G N 5.579 114.419 108.800 0.068 0.000 2.296 1020 G HA2 -0.364 3.596 3.960 0.000 0.000 0.282 1020 G HA3 -0.364 3.596 3.960 0.000 0.000 0.282 1020 G C 0.489 175.423 174.900 0.057 0.000 1.014 1020 G CA 1.002 46.130 45.100 0.047 0.000 0.812 1020 G HN 1.193 nan 8.290 nan 0.000 0.508 1021 F N 1.103 121.015 119.950 -0.063 0.000 2.154 1021 F HA -0.144 4.384 4.527 0.000 0.000 0.301 1021 F C 2.607 178.361 175.800 -0.077 0.000 1.087 1021 F CA 2.624 60.570 58.000 -0.091 0.000 1.274 1021 F CB -0.444 38.492 39.000 -0.107 0.000 1.009 1021 F HN 0.210 nan 8.300 nan 0.000 0.485 1022 T N 1.144 115.679 114.554 -0.032 0.000 2.737 1022 T HA -0.204 4.146 4.350 0.000 0.000 0.269 1022 T C 2.014 176.613 174.700 -0.169 0.000 1.040 1022 T CA 1.277 63.314 62.100 -0.106 0.000 1.142 1022 T CB -0.138 68.719 68.868 -0.018 0.000 0.861 1022 T HN 0.145 nan 8.240 nan 0.000 0.456 1023 R N 1.785 122.203 120.500 -0.137 0.000 2.092 1023 R HA -0.019 4.321 4.340 0.000 0.000 0.226 1023 R C 2.596 178.783 176.300 -0.188 0.000 1.140 1023 R CA 1.667 57.691 56.100 -0.127 0.000 0.910 1023 R CB -1.389 28.859 30.300 -0.086 0.000 0.822 1023 R HN 0.601 nan 8.270 nan 0.000 0.433 1024 M N 0.040 119.499 119.600 -0.234 0.000 2.435 1024 M HA -0.022 4.458 4.480 0.000 0.000 0.262 1024 M C 1.941 178.018 176.300 -0.372 0.000 1.065 1024 M CA 1.968 57.104 55.300 -0.273 0.000 1.076 1024 M CB -0.541 31.889 32.600 -0.283 0.000 1.403 1024 M HN -0.062 nan 8.290 nan 0.000 0.454 1025 S N 1.336 116.746 115.700 -0.484 0.000 2.462 1025 S HA -0.102 4.369 4.470 0.000 0.000 0.243 1025 S C 0.504 174.946 174.600 -0.263 0.000 1.003 1025 S CA 1.046 58.955 58.200 -0.485 0.000 0.970 1025 S CB -0.516 62.426 63.200 -0.429 0.000 0.762 1025 S HN 0.744 nan 8.310 nan 0.000 0.510 1026 N N -0.994 117.585 118.700 -0.203 0.000 2.272 1026 N HA 0.568 5.308 4.740 0.000 0.000 0.305 1026 N C -0.035 175.401 175.510 -0.123 0.000 1.103 1026 N CA 0.349 53.318 53.050 -0.135 0.000 0.791 1026 N CB 1.504 39.930 38.487 -0.102 0.000 1.356 1026 N HN 0.143 nan 8.380 nan 0.000 0.486 1027 A N 1.133 123.896 122.820 -0.095 0.000 3.383 1027 A HA -0.211 4.109 4.320 0.000 0.000 0.264 1027 A C 0.438 177.968 177.584 -0.090 0.000 1.154 1027 A CA 1.292 53.281 52.037 -0.080 0.000 1.179 1027 A CB -1.953 17.002 19.000 -0.074 0.000 1.133 1027 A HN 0.572 nan 8.150 nan 0.000 0.933 1028 L N -0.716 120.438 121.223 -0.115 0.000 2.803 1028 L HA 0.281 4.621 4.340 0.000 0.000 0.246 1028 L C 0.962 177.769 176.870 -0.105 0.000 1.100 1028 L CA 1.965 56.730 54.840 -0.126 0.000 0.919 1028 L CB -0.082 41.864 42.059 -0.188 0.000 1.285 1028 L HN 1.025 nan 8.230 nan 0.000 0.522 1029 Q N -1.492 118.249 119.800 -0.099 0.000 1.152 1029 Q HA -0.362 3.978 4.340 0.000 0.000 0.161 1029 Q C 0.825 176.788 176.000 -0.063 0.000 1.176 1029 Q CA 0.787 56.546 55.803 -0.073 0.000 0.203 1029 Q CB -1.488 27.218 28.738 -0.052 0.000 5.323 1029 Q HN 0.156 nan 8.270 nan 0.000 0.312 1030 S N 0.363 116.038 115.700 -0.042 0.000 2.470 1030 S HA -0.408 4.062 4.470 0.000 0.000 0.255 1030 S C 1.671 176.258 174.600 -0.022 0.000 1.058 1030 S CA 2.692 60.876 58.200 -0.026 0.000 1.310 1030 S CB -0.455 62.735 63.200 -0.016 0.000 1.222 1030 S HN 0.722 nan 8.310 nan 0.000 0.431 1031 Q N 0.694 120.483 119.800 -0.018 0.000 2.118 1031 Q HA -0.084 4.256 4.340 0.000 0.000 0.211 1031 Q C 2.082 178.068 176.000 -0.022 0.000 0.998 1031 Q CA 2.610 58.406 55.803 -0.012 0.000 0.872 1031 Q CB -1.392 27.341 28.738 -0.009 0.000 0.925 1031 Q HN 0.639 nan 8.270 nan 0.000 0.414 1032 G N -0.745 108.029 108.800 -0.043 0.000 2.433 1032 G HA2 -0.226 3.734 3.960 0.000 0.000 0.216 1032 G HA3 -0.226 3.734 3.960 0.000 0.000 0.216 1032 G C 1.483 176.330 174.900 -0.087 0.000 1.186 1032 G CA 1.145 46.202 45.100 -0.072 0.000 0.779 1032 G HN 0.321 nan 8.290 nan 0.000 0.543 1033 V N 1.596 121.463 119.914 -0.079 0.000 2.343 1033 V HA -0.144 3.977 4.120 0.000 0.000 0.247 1033 V C 3.328 179.446 176.094 0.040 0.000 1.051 1033 V CA 2.150 64.428 62.300 -0.036 0.000 1.036 1033 V CB -0.888 30.908 31.823 -0.045 0.000 0.654 1033 V HN 0.499 nan 8.190 nan 0.000 0.451 1034 A N -0.556 122.274 122.820 0.017 0.000 1.873 1034 A HA -0.257 4.063 4.320 0.000 0.000 0.215 1034 A C 2.290 179.886 177.584 0.021 0.000 1.186 1034 A CA 1.925 53.975 52.037 0.022 0.000 0.616 1034 A CB -0.527 18.481 19.000 0.013 0.000 0.823 1034 A HN 0.604 nan 8.150 nan 0.000 0.442 1035 E N -0.379 119.829 120.200 0.014 0.000 2.077 1035 E HA -0.189 4.161 4.350 0.000 0.000 0.193 1035 E C 1.998 178.630 176.600 0.055 0.000 0.989 1035 E CA 1.258 57.681 56.400 0.037 0.000 0.800 1035 E CB -0.196 29.523 29.700 0.033 0.000 0.746 1035 E HN 0.599 nan 8.360 nan 0.000 0.452 1036 L N 0.575 121.776 121.223 -0.037 0.000 2.005 1036 L HA -0.151 4.189 4.340 0.000 0.000 0.207 1036 L C 2.478 179.367 176.870 0.031 0.000 1.072 1036 L CA 1.043 55.792 54.840 -0.150 0.000 0.744 1036 L CB -0.279 41.498 42.059 -0.470 0.000 0.895 1036 L HN 0.276 nan 8.230 nan 0.000 0.433 1037 L N 0.143 121.387 121.223 0.034 0.000 1.989 1037 L HA -0.292 4.048 4.340 0.000 0.000 0.211 1037 L C 2.424 179.323 176.870 0.049 0.000 1.071 1037 L CA 1.844 56.696 54.840 0.020 0.000 0.749 1037 L CB -0.660 41.376 42.059 -0.039 0.000 0.890 1037 L HN 0.482 nan 8.230 nan 0.000 0.431 1038 N N 0.021 118.737 118.700 0.027 0.000 2.137 1038 N HA -0.229 4.512 4.740 0.000 0.000 0.190 1038 N C 1.628 177.178 175.510 0.067 0.000 1.017 1038 N CA 1.529 54.585 53.050 0.010 0.000 0.859 1038 N CB -0.184 38.315 38.487 0.019 0.000 1.002 1038 N HN 0.513 nan 8.380 nan 0.000 0.428 1039 E N -0.302 119.998 120.200 0.168 0.000 2.046 1039 E HA -0.172 4.179 4.350 0.000 0.000 0.190 1039 E C 1.802 178.551 176.600 0.247 0.000 0.982 1039 E CA 0.592 57.128 56.400 0.226 0.000 0.800 1039 E CB -0.301 29.628 29.700 0.382 0.000 0.756 1039 E HN 0.389 nan 8.360 nan 0.000 0.449 1040 Y N 1.971 122.435 120.300 0.273 0.000 2.069 1040 Y HA -0.276 4.274 4.550 0.000 0.000 0.278 1040 Y C 1.967 177.906 175.900 0.065 0.000 1.175 1040 Y CA 1.661 59.907 58.100 0.245 0.000 1.134 1040 Y CB -0.322 38.266 38.460 0.213 0.000 0.965 1040 Y HN -0.055 nan 8.280 nan 0.000 0.498 1041 L N -0.417 120.791 121.223 -0.025 0.000 2.141 1041 L HA -0.126 4.214 4.340 0.000 0.000 0.209 1041 L C 2.747 179.534 176.870 -0.138 0.000 1.094 1041 L CA 1.031 55.763 54.840 -0.180 0.000 0.763 1041 L CB -1.227 40.639 42.059 -0.320 0.000 0.908 1041 L HN 0.445 nan 8.230 nan 0.000 0.437 1042 G N -0.459 108.298 108.800 -0.073 0.000 2.440 1042 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 1042 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 1042 G C 1.519 176.368 174.900 -0.086 0.000 1.154 1042 G CA 0.407 45.481 45.100 -0.044 0.000 0.767 1042 G HN 0.255 nan 8.290 nan 0.000 0.552 1043 E N 0.161 120.288 120.200 -0.121 0.000 2.028 1043 E HA -0.044 4.307 4.350 0.000 0.000 0.190 1043 E C 2.798 179.281 176.600 -0.195 0.000 0.984 1043 E CA 0.660 56.976 56.400 -0.139 0.000 0.800 1043 E CB -0.332 29.284 29.700 -0.140 0.000 0.758 1043 E HN 0.282 nan 8.360 nan 0.000 0.448 1044 M N 0.756 120.171 119.600 -0.308 0.000 2.106 1044 M HA -0.136 4.344 4.480 0.000 0.000 0.259 1044 M C 2.474 178.614 176.300 -0.266 0.000 1.068 1044 M CA 1.974 57.083 55.300 -0.318 0.000 1.100 1044 M CB -1.883 30.434 32.600 -0.472 0.000 1.351 1044 M HN 0.161 nan 8.290 nan 0.000 0.404 1045 T N -1.559 112.832 114.554 -0.272 0.000 2.867 1045 T HA -0.148 4.203 4.350 0.000 0.000 0.268 1045 T C 1.901 176.237 174.700 -0.606 0.000 1.057 1045 T CA 1.265 63.060 62.100 -0.508 0.000 1.136 1045 T CB -0.459 68.138 68.868 -0.452 0.000 0.874 1045 T HN 0.456 nan 8.240 nan 0.000 0.466 1046 R N 1.621 121.946 120.500 -0.291 0.000 2.081 1046 R HA 0.069 4.409 4.340 0.000 0.000 0.235 1046 R C 2.635 178.881 176.300 -0.090 0.000 1.131 1046 R CA 1.401 57.424 56.100 -0.129 0.000 0.960 1046 R CB -0.834 29.429 30.300 -0.061 0.000 0.856 1046 R HN 0.441 nan 8.270 nan 0.000 0.436 1047 A N 0.520 123.270 122.820 -0.118 0.000 1.902 1047 A HA -0.078 4.242 4.320 0.000 0.000 0.217 1047 A C 2.274 179.839 177.584 -0.033 0.000 1.181 1047 A CA 1.624 53.625 52.037 -0.060 0.000 0.623 1047 A CB -0.495 18.463 19.000 -0.069 0.000 0.818 1047 A HN 0.230 nan 8.150 nan 0.000 0.443 1048 V N -0.903 118.941 119.914 -0.117 0.000 2.270 1048 V HA -0.245 3.875 4.120 0.000 0.000 0.245 1048 V C 2.340 178.482 176.094 0.080 0.000 1.043 1048 V CA 1.973 64.233 62.300 -0.067 0.000 1.014 1048 V CB -1.115 30.566 31.823 -0.237 0.000 0.645 1048 V HN 0.640 nan 8.190 nan 0.000 0.447 1049 F N 0.289 120.212 119.950 -0.045 0.000 2.134 1049 F HA -0.194 4.333 4.527 0.000 0.000 0.299 1049 F C 2.614 178.402 175.800 -0.020 0.000 1.097 1049 F CA 1.390 59.363 58.000 -0.045 0.000 1.264 1049 F CB -0.204 38.773 39.000 -0.039 0.000 1.001 1049 F HN 0.205 nan 8.300 nan 0.000 0.479 1050 E N 0.158 120.467 120.200 0.182 0.000 2.153 1050 E HA -0.160 4.191 4.350 0.000 0.000 0.194 1050 E C 0.935 177.591 176.600 0.092 0.000 0.988 1050 E CA 0.685 57.149 56.400 0.106 0.000 0.811 1050 E CB -0.105 29.636 29.700 0.068 0.000 0.746 1050 E HN 0.313 nan 8.360 nan 0.000 0.466 1051 N N 1.123 119.892 118.700 0.114 0.000 2.346 1051 N HA -0.013 4.727 4.740 0.000 0.000 0.225 1051 N C -0.417 175.195 175.510 0.170 0.000 1.144 1051 N CA 0.224 53.353 53.050 0.131 0.000 0.837 1051 N CB 0.801 39.381 38.487 0.155 0.000 1.069 1051 N HN 0.123 nan 8.380 nan 0.000 0.487 1052 Q N -1.474 118.397 119.800 0.118 0.000 2.481 1052 Q HA -0.142 4.199 4.340 0.000 0.000 0.258 1052 Q C 0.545 176.572 176.000 0.045 0.000 0.961 1052 Q CA 0.954 56.805 55.803 0.080 0.000 1.121 1052 Q CB -1.876 26.907 28.738 0.075 0.000 1.503 1052 Q HN 0.511 nan 8.270 nan 0.000 0.544 1053 G N -0.500 108.311 108.800 0.018 0.000 2.535 1053 G HA2 0.544 4.504 3.960 0.000 0.000 0.303 1053 G HA3 0.544 4.504 3.960 0.000 0.000 0.303 1053 G C -0.467 174.333 174.900 -0.167 0.000 1.237 1053 G CA 0.005 44.896 45.100 -0.347 0.000 0.986 1053 G HN 0.027 nan 8.290 nan 0.000 0.494 1054 T N -0.212 114.155 114.554 -0.311 0.000 2.848 1054 T HA 0.371 4.721 4.350 0.000 0.000 0.285 1054 T C -0.386 174.247 174.700 -0.111 0.000 0.995 1054 T CA -0.240 61.809 62.100 -0.085 0.000 0.970 1054 T CB 1.763 70.582 68.868 -0.082 0.000 0.976 1054 T HN 0.260 nan 8.240 nan 0.000 0.441 1055 V N 4.480 124.401 119.914 0.013 0.000 2.356 1055 V HA 0.092 4.212 4.120 0.000 0.000 0.258 1055 V C 1.514 177.501 176.094 -0.179 0.000 1.065 1055 V CA -0.151 62.039 62.300 -0.182 0.000 0.935 1055 V CB 0.741 32.388 31.823 -0.292 0.000 1.061 1055 V HN 0.948 nan 8.190 nan 0.000 0.484 1056 D N 4.900 125.180 120.400 -0.200 0.000 2.078 1056 D HA -0.093 4.547 4.640 0.000 0.000 0.193 1056 D C 0.761 176.951 176.300 -0.184 0.000 0.990 1056 D CA 1.566 55.475 54.000 -0.152 0.000 0.827 1056 D CB 0.554 41.235 40.800 -0.199 0.000 0.975 1056 D HN 0.731 nan 8.370 nan 0.000 0.451 1057 K N -2.333 117.901 120.400 -0.278 0.000 2.711 1057 K HA 0.305 4.625 4.320 0.000 0.000 0.294 1057 K C -1.536 174.876 176.600 -0.313 0.000 1.037 1057 K CA -0.841 55.277 56.287 -0.281 0.000 0.858 1057 K CB 0.251 32.692 32.500 -0.097 0.000 1.521 1057 K HN -0.106 nan 8.250 nan 0.000 0.386 1058 F N 0.688 120.636 119.950 -0.004 0.000 2.450 1058 F HA 0.546 5.073 4.527 0.000 0.000 0.332 1058 F C -0.364 175.446 175.800 0.016 0.000 1.093 1058 F CA -1.116 56.883 58.000 -0.002 0.000 1.003 1058 F CB 2.390 41.386 39.000 -0.007 0.000 1.151 1058 F HN 0.101 nan 8.300 nan 0.000 0.474 1059 V N 3.224 123.274 119.914 0.227 0.000 2.380 1059 V HA 0.529 4.649 4.120 0.000 0.000 0.272 1059 V C 0.436 176.580 176.094 0.084 0.000 1.011 1059 V CA -0.152 62.231 62.300 0.138 0.000 0.826 1059 V CB 0.272 32.178 31.823 0.138 0.000 1.040 1059 V HN 1.143 nan 8.190 nan 0.000 0.441 1060 G N 4.556 113.386 108.800 0.049 0.000 2.565 1060 G HA2 -0.294 3.666 3.960 0.000 0.000 0.295 1060 G HA3 -0.294 3.666 3.960 0.000 0.000 0.295 1060 G C 0.504 175.328 174.900 -0.126 0.000 1.165 1060 G CA 0.553 45.638 45.100 -0.024 0.000 0.977 1060 G HN 0.848 nan 8.290 nan 0.000 0.546 1061 D N 1.826 122.084 120.400 -0.237 0.000 2.358 1061 D HA 0.532 5.172 4.640 0.000 0.000 0.224 1061 D C 0.831 177.045 176.300 -0.144 0.000 1.123 1061 D CA 0.848 54.603 54.000 -0.408 0.000 0.833 1061 D CB 0.061 40.337 40.800 -0.873 0.000 0.946 1061 D HN 0.994 nan 8.370 nan 0.000 0.505 1062 A N 0.534 123.361 122.820 0.012 0.000 2.320 1062 A HA 0.694 5.015 4.320 0.000 0.000 0.334 1062 A C -0.365 177.354 177.584 0.225 0.000 1.147 1062 A CA -0.701 51.410 52.037 0.124 0.000 0.820 1062 A CB 1.147 20.234 19.000 0.146 0.000 1.218 1062 A HN 0.234 nan 8.150 nan 0.000 0.482 1063 I N 0.907 121.597 120.570 0.200 0.000 2.569 1063 I HA 0.457 4.627 4.170 0.000 0.000 0.296 1063 I C -0.384 175.706 176.117 -0.045 0.000 1.028 1063 I CA -0.239 61.138 61.300 0.128 0.000 1.082 1063 I CB 2.177 40.226 38.000 0.081 0.000 1.264 1063 I HN 0.709 nan 8.210 nan 0.000 0.429 1064 M N 5.488 124.960 119.600 -0.213 0.000 2.053 1064 M HA 0.691 5.171 4.480 0.000 0.000 0.297 1064 M C -1.343 174.728 176.300 -0.381 0.000 0.921 1064 M CA -0.344 54.667 55.300 -0.482 0.000 0.918 1064 M CB 1.244 33.558 32.600 -0.476 0.000 1.499 1064 M HN 0.738 nan 8.290 nan 0.000 0.422 1065 A N 5.540 128.159 122.820 -0.335 0.000 2.340 1065 A HA 0.918 5.238 4.320 0.000 0.000 0.331 1065 A C -1.396 176.036 177.584 -0.253 0.000 1.140 1065 A CA -0.717 51.155 52.037 -0.275 0.000 0.801 1065 A CB 1.200 20.078 19.000 -0.203 0.000 1.234 1065 A HN 0.887 nan 8.150 nan 0.000 0.469 1066 L N 0.637 121.649 121.223 -0.352 0.000 2.341 1066 L HA 0.603 4.943 4.340 0.000 0.000 0.267 1066 L C -1.577 174.994 176.870 -0.499 0.000 1.009 1066 L CA -0.677 54.020 54.840 -0.239 0.000 0.819 1066 L CB 1.978 43.961 42.059 -0.127 0.000 1.323 1066 L HN 0.746 nan 8.230 nan 0.000 0.425 1067 Y N -0.368 119.912 120.300 -0.034 0.000 2.354 1067 Y HA 0.563 5.114 4.550 0.000 0.000 0.330 1067 Y C 0.745 176.633 175.900 -0.020 0.000 1.011 1067 Y CA -0.285 57.799 58.100 -0.026 0.000 1.099 1067 Y CB 2.088 40.520 38.460 -0.048 0.000 1.179 1067 Y HN 0.771 nan 8.280 nan 0.000 0.442 1068 G N 1.164 110.020 108.800 0.094 0.000 2.201 1068 G HA2 0.153 4.114 3.960 0.000 0.000 0.212 1068 G HA3 0.153 4.114 3.960 0.000 0.000 0.212 1068 G C -0.258 174.680 174.900 0.063 0.000 0.994 1068 G CA -0.174 44.965 45.100 0.066 0.000 0.644 1068 G HN 1.280 nan 8.290 nan 0.000 0.508 1069 A N -0.170 122.694 122.820 0.073 0.000 2.547 1069 A HA 0.859 5.180 4.320 0.000 0.000 0.297 1069 A C -1.721 175.958 177.584 0.158 0.000 1.056 1069 A CA -0.318 51.806 52.037 0.145 0.000 0.688 1069 A CB 1.562 20.696 19.000 0.222 0.000 1.282 1069 A HN 0.103 nan 8.150 nan 0.000 0.400 1070 P HA 0.032 nan 4.420 nan 0.000 0.241 1070 P C -0.238 177.045 177.300 -0.028 0.000 1.191 1070 P CA 0.778 63.870 63.100 -0.014 0.000 0.771 1070 P CB 0.381 31.852 31.700 -0.382 0.000 0.929 1071 E N 1.402 121.586 120.200 -0.027 0.000 2.130 1071 E HA 0.182 4.532 4.350 0.000 0.000 0.284 1071 E C -0.024 176.576 176.600 0.000 0.000 1.018 1071 E CA -0.642 55.742 56.400 -0.027 0.000 0.817 1071 E CB 0.748 30.422 29.700 -0.043 0.000 1.078 1071 E HN 0.068 nan 8.360 nan 0.000 0.396 1072 E N 2.365 122.567 120.200 0.002 0.000 2.653 1072 E HA -0.040 4.311 4.350 0.000 0.000 0.264 1072 E C -0.565 176.042 176.600 0.012 0.000 0.949 1072 E CA 0.796 57.203 56.400 0.012 0.000 0.953 1072 E CB 0.319 30.022 29.700 0.006 0.000 0.925 1072 E HN 0.411 nan 8.360 nan 0.000 0.475 1073 M N 2.733 122.344 119.600 0.019 0.000 2.413 1073 M HA 0.253 4.733 4.480 0.000 0.000 0.287 1073 M C -0.994 175.311 176.300 0.008 0.000 1.186 1073 M CA -0.589 54.722 55.300 0.017 0.000 0.927 1073 M CB 1.691 34.313 32.600 0.036 0.000 1.715 1073 M HN 0.572 nan 8.290 nan 0.000 0.478 1074 S N 3.577 119.276 115.700 -0.002 0.000 2.562 1074 S HA 0.316 4.786 4.470 0.000 0.000 0.281 1074 S C -2.301 172.277 174.600 -0.037 0.000 1.333 1074 S CA -0.780 57.416 58.200 -0.007 0.000 1.052 1074 S CB 0.564 63.761 63.200 -0.003 0.000 0.884 1074 S HN 0.586 nan 8.310 nan 0.000 0.506 1075 P HA -0.145 nan 4.420 nan 0.000 0.217 1075 P C 1.521 178.656 177.300 -0.274 0.000 1.158 1075 P CA 1.717 64.786 63.100 -0.053 0.000 0.887 1075 P CB -0.101 31.651 31.700 0.088 0.000 0.792 1076 S N -0.940 114.649 115.700 -0.184 0.000 2.355 1076 S HA -0.158 4.312 4.470 0.000 0.000 0.222 1076 S C 1.819 176.229 174.600 -0.316 0.000 1.031 1076 S CA 1.081 59.085 58.200 -0.326 0.000 0.993 1076 S CB -0.826 62.369 63.200 -0.009 0.000 0.859 1076 S HN 0.225 nan 8.310 nan 0.000 0.453 1077 E N 1.513 121.615 120.200 -0.164 0.000 2.051 1077 E HA -0.157 4.194 4.350 0.000 0.000 0.192 1077 E C 2.286 178.796 176.600 -0.150 0.000 0.991 1077 E CA 0.943 57.273 56.400 -0.116 0.000 0.799 1077 E CB -0.408 29.264 29.700 -0.046 0.000 0.748 1077 E HN 0.582 nan 8.360 nan 0.000 0.449 1078 Q N 0.184 119.895 119.800 -0.150 0.000 2.029 1078 Q HA -0.185 4.155 4.340 0.000 0.000 0.209 1078 Q C 2.379 178.183 176.000 -0.327 0.000 0.999 1078 Q CA 2.003 57.724 55.803 -0.137 0.000 0.857 1078 Q CB -0.244 28.435 28.738 -0.099 0.000 0.926 1078 Q HN 0.134 nan 8.270 nan 0.000 0.415 1079 V N 0.472 120.138 119.914 -0.413 0.000 2.358 1079 V HA -0.247 3.873 4.120 0.000 0.000 0.246 1079 V C 2.315 178.208 176.094 -0.336 0.000 1.047 1079 V CA 1.829 63.879 62.300 -0.417 0.000 1.035 1079 V CB -0.599 30.887 31.823 -0.562 0.000 0.658 1079 V HN 0.318 nan 8.190 nan 0.000 0.452 1080 R N -0.121 120.200 120.500 -0.298 0.000 2.091 1080 R HA -0.178 4.162 4.340 0.000 0.000 0.238 1080 R C 2.570 178.768 176.300 -0.171 0.000 1.136 1080 R CA 1.777 57.770 56.100 -0.179 0.000 0.959 1080 R CB -0.138 30.088 30.300 -0.125 0.000 0.856 1080 R HN 0.445 nan 8.270 nan 0.000 0.437 1081 R N -0.437 119.939 120.500 -0.208 0.000 2.066 1081 R HA -0.031 4.309 4.340 0.000 0.000 0.232 1081 R C 2.365 178.458 176.300 -0.345 0.000 1.131 1081 R CA 1.214 57.212 56.100 -0.170 0.000 0.955 1081 R CB -0.334 29.951 30.300 -0.024 0.000 0.851 1081 R HN 0.227 nan 8.270 nan 0.000 0.432 1082 A N 1.404 123.743 122.820 -0.801 0.000 1.892 1082 A HA -0.191 4.129 4.320 0.000 0.000 0.218 1082 A C 2.154 179.550 177.584 -0.312 0.000 1.188 1082 A CA 1.447 52.941 52.037 -0.904 0.000 0.631 1082 A CB -0.591 17.866 19.000 -0.905 0.000 0.822 1082 A HN 0.205 nan 8.150 nan 0.000 0.447 1083 I N -0.569 119.868 120.570 -0.221 0.000 2.252 1083 I HA -0.251 3.920 4.170 0.000 0.000 0.245 1083 I C 3.002 179.090 176.117 -0.048 0.000 1.102 1083 I CA 0.959 62.204 61.300 -0.091 0.000 1.385 1083 I CB -0.441 37.520 38.000 -0.064 0.000 1.064 1083 I HN 0.378 nan 8.210 nan 0.000 0.414 1084 A N 0.608 123.391 122.820 -0.061 0.000 1.908 1084 A HA -0.228 4.092 4.320 0.000 0.000 0.218 1084 A C 2.373 179.961 177.584 0.006 0.000 1.181 1084 A CA 2.582 54.608 52.037 -0.019 0.000 0.627 1084 A CB -1.130 17.860 19.000 -0.018 0.000 0.818 1084 A HN 0.394 nan 8.150 nan 0.000 0.445 1085 T N 0.342 114.897 114.554 0.002 0.000 2.708 1085 T HA -0.052 4.298 4.350 0.000 0.000 0.266 1085 T C 2.252 176.979 174.700 0.046 0.000 1.037 1085 T CA 1.777 63.902 62.100 0.040 0.000 1.146 1085 T CB -0.554 68.374 68.868 0.101 0.000 0.865 1085 T HN 0.629 nan 8.240 nan 0.000 0.435 1086 A N 1.702 124.550 122.820 0.047 0.000 1.908 1086 A HA -0.148 4.172 4.320 0.000 0.000 0.218 1086 A C 2.381 180.063 177.584 0.165 0.000 1.181 1086 A CA 1.620 53.727 52.037 0.117 0.000 0.627 1086 A CB -0.531 18.537 19.000 0.113 0.000 0.818 1086 A HN 0.420 nan 8.150 nan 0.000 0.445 1087 R N -1.035 119.522 120.500 0.094 0.000 2.115 1087 R HA -0.116 4.224 4.340 0.000 0.000 0.230 1087 R C 2.509 178.857 176.300 0.080 0.000 1.111 1087 R CA 1.407 57.555 56.100 0.080 0.000 0.976 1087 R CB -0.231 30.095 30.300 0.042 0.000 0.870 1087 R HN 0.789 nan 8.270 nan 0.000 0.445 1088 Q N 0.639 120.479 119.800 0.067 0.000 2.049 1088 Q HA -0.128 4.212 4.340 0.000 0.000 0.198 1088 Q C 2.041 178.085 176.000 0.073 0.000 0.971 1088 Q CA 1.315 57.149 55.803 0.052 0.000 0.833 1088 Q CB 0.089 28.846 28.738 0.031 0.000 0.896 1088 Q HN 0.296 nan 8.270 nan 0.000 0.434 1089 M N 0.316 119.977 119.600 0.102 0.000 2.106 1089 M HA -0.234 4.246 4.480 0.000 0.000 0.259 1089 M C 2.238 178.719 176.300 0.302 0.000 1.068 1089 M CA 1.386 56.768 55.300 0.136 0.000 1.100 1089 M CB -0.366 32.272 32.600 0.064 0.000 1.351 1089 M HN 0.275 nan 8.290 nan 0.000 0.404 1090 L N -0.277 121.148 121.223 0.337 0.000 2.042 1090 L HA -0.206 4.134 4.340 0.000 0.000 0.210 1090 L C 2.425 179.345 176.870 0.084 0.000 1.076 1090 L CA 0.971 55.915 54.840 0.175 0.000 0.749 1090 L CB -0.347 41.742 42.059 0.050 0.000 0.893 1090 L HN 0.126 nan 8.230 nan 0.000 0.432 1091 V N -0.366 119.588 119.914 0.066 0.000 2.490 1091 V HA -0.283 3.837 4.120 0.000 0.000 0.250 1091 V C 2.580 178.683 176.094 0.016 0.000 1.061 1091 V CA 1.690 64.006 62.300 0.027 0.000 1.064 1091 V CB -0.669 31.165 31.823 0.018 0.000 0.670 1091 V HN 0.515 nan 8.190 nan 0.000 0.461 1092 A N -0.395 122.444 122.820 0.031 0.000 1.929 1092 A HA -0.107 4.213 4.320 0.000 0.000 0.216 1092 A C 2.098 179.681 177.584 -0.003 0.000 1.176 1092 A CA 1.557 53.590 52.037 -0.007 0.000 0.628 1092 A CB -0.446 18.541 19.000 -0.022 0.000 0.816 1092 A HN 0.442 nan 8.150 nan 0.000 0.444 1093 L N 0.815 122.096 121.223 0.097 0.000 2.083 1093 L HA -0.176 4.164 4.340 0.000 0.000 0.209 1093 L C 2.327 179.228 176.870 0.050 0.000 1.083 1093 L CA 2.816 57.747 54.840 0.152 0.000 0.752 1093 L CB -0.634 41.586 42.059 0.268 0.000 0.899 1093 L HN 0.612 nan 8.230 nan 0.000 0.433 1094 E N -0.372 119.837 120.200 0.016 0.000 2.106 1094 E HA -0.270 4.081 4.350 0.000 0.000 0.192 1094 E C 2.131 178.704 176.600 -0.045 0.000 0.984 1094 E CA 1.807 58.203 56.400 -0.008 0.000 0.806 1094 E CB -0.619 29.074 29.700 -0.012 0.000 0.750 1094 E HN 0.571 nan 8.360 nan 0.000 0.458 1095 K N 0.517 120.871 120.400 -0.077 0.000 2.137 1095 K HA 0.058 4.378 4.320 0.000 0.000 0.202 1095 K C 2.086 178.542 176.600 -0.240 0.000 1.052 1095 K CA 0.697 56.912 56.287 -0.121 0.000 0.961 1095 K CB -0.065 32.373 32.500 -0.103 0.000 0.741 1095 K HN 0.196 nan 8.250 nan 0.000 0.452 1096 L N 1.291 122.299 121.223 -0.358 0.000 2.083 1096 L HA -0.168 4.172 4.340 0.000 0.000 0.209 1096 L C 2.015 178.361 176.870 -0.873 0.000 1.083 1096 L CA 0.877 55.207 54.840 -0.850 0.000 0.752 1096 L CB -0.451 40.964 42.059 -1.074 0.000 0.899 1096 L HN 0.287 nan 8.230 nan 0.000 0.433 1097 N N -0.259 118.275 118.700 -0.276 0.000 2.309 1097 N HA -0.199 4.541 4.740 0.000 0.000 0.182 1097 N C 1.845 177.365 175.510 0.016 0.000 1.018 1097 N CA 0.901 53.996 53.050 0.074 0.000 0.876 1097 N CB 0.056 38.623 38.487 0.133 0.000 0.972 1097 N HN 0.302 nan 8.380 nan 0.000 0.434 1098 Q N 0.204 119.954 119.800 -0.082 0.000 2.389 1098 Q HA 0.098 4.439 4.340 0.000 0.000 0.204 1098 Q C 1.690 177.644 176.000 -0.076 0.000 0.944 1098 Q CA 0.904 56.675 55.803 -0.054 0.000 0.908 1098 Q CB -0.255 28.447 28.738 -0.061 0.000 1.002 1098 Q HN 0.312 nan 8.270 nan 0.000 0.493 1099 G N -1.297 107.387 108.800 -0.193 0.000 2.545 1099 G HA2 -0.106 3.854 3.960 0.000 0.000 0.212 1099 G HA3 -0.106 3.854 3.960 0.000 0.000 0.212 1099 G C 0.755 175.624 174.900 -0.051 0.000 1.144 1099 G CA 0.083 45.067 45.100 -0.193 0.000 0.813 1099 G HN 0.308 nan 8.290 nan 0.000 0.531 1100 W N 0.432 121.753 121.300 0.035 0.000 2.576 1100 W HA 0.218 4.878 4.660 0.000 0.000 0.270 1100 W C 2.353 178.886 176.519 0.024 0.000 1.255 1100 W CA 0.160 57.525 57.345 0.033 0.000 1.314 1100 W CB -0.459 29.027 29.460 0.043 0.000 1.101 1100 W HN 0.245 nan 8.180 nan 0.000 0.595 1101 Q N 1.194 121.126 119.800 0.219 0.000 2.050 1101 Q HA -0.176 4.164 4.340 0.000 0.000 0.202 1101 Q C 1.075 177.132 176.000 0.095 0.000 0.980 1101 Q CA 1.550 57.433 55.803 0.135 0.000 0.840 1101 Q CB -0.351 28.441 28.738 0.090 0.000 0.898 1101 Q HN -0.031 nan 8.270 nan 0.000 0.424 1102 E N -0.546 119.700 120.200 0.077 0.000 2.301 1102 E HA 0.081 4.431 4.350 0.000 0.000 0.195 1102 E C 0.216 176.857 176.600 0.068 0.000 1.171 1102 E CA 0.130 56.564 56.400 0.056 0.000 1.142 1102 E CB 0.121 29.841 29.700 0.034 0.000 1.218 1102 E HN 0.168 nan 8.360 nan 0.000 0.448 1103 R N -2.033 118.525 120.500 0.097 0.000 2.555 1103 R HA 0.181 4.521 4.340 0.000 0.000 0.312 1103 R C 1.081 177.430 176.300 0.082 0.000 0.938 1103 R CA 0.423 56.584 56.100 0.101 0.000 1.112 1103 R CB 1.061 31.458 30.300 0.161 0.000 1.535 1103 R HN 0.255 nan 8.270 nan 0.000 0.525 1104 G N 1.576 110.422 108.800 0.076 0.000 2.284 1104 G HA2 -0.335 3.626 3.960 0.000 0.000 0.261 1104 G HA3 -0.335 3.626 3.960 0.000 0.000 0.261 1104 G C 0.826 175.748 174.900 0.037 0.000 0.997 1104 G CA 0.534 45.663 45.100 0.049 0.000 0.621 1104 G HN 0.239 nan 8.290 nan 0.000 0.534 1105 L N 0.014 121.268 121.223 0.051 0.000 2.551 1105 L HA 0.156 4.496 4.340 0.000 0.000 0.230 1105 L C 0.414 177.265 176.870 -0.032 0.000 1.163 1105 L CA 0.641 55.473 54.840 -0.013 0.000 0.826 1105 L CB -0.108 41.923 42.059 -0.046 0.000 0.943 1105 L HN 0.199 nan 8.230 nan 0.000 0.452 1106 V N -0.315 119.622 119.914 0.038 0.000 2.509 1106 V HA 0.779 4.899 4.120 0.000 0.000 0.289 1106 V C 0.194 176.313 176.094 0.041 0.000 1.026 1106 V CA -0.328 61.996 62.300 0.041 0.000 0.872 1106 V CB 1.087 32.986 31.823 0.126 0.000 1.017 1106 V HN 0.370 nan 8.190 nan 0.000 0.436 1111 V N 2.846 122.743 119.914 -0.028 0.000 2.668 1111 V HA 0.432 4.552 4.120 0.000 0.000 0.304 1111 V C -2.276 173.811 176.094 -0.012 0.000 1.071 1111 V CA -1.482 60.797 62.300 -0.035 0.000 0.894 1111 V CB 2.625 34.412 31.823 -0.061 0.000 1.008 1111 V HN -0.023 nan 8.190 nan 0.000 0.425 1112 P HA 0.441 nan 4.420 nan 0.000 0.279 1112 P C -2.705 174.618 177.300 0.039 0.000 1.276 1112 P CA -1.581 61.529 63.100 0.016 0.000 0.801 1112 P CB 0.470 32.177 31.700 0.012 0.000 1.127 1113 P HA 0.048 nan 4.420 nan 0.000 0.282 1113 P C -0.469 176.903 177.300 0.119 0.000 1.286 1113 P CA -0.032 63.140 63.100 0.121 0.000 0.777 1113 P CB 0.299 32.068 31.700 0.115 0.000 1.184 1114 V N 0.816 120.848 119.914 0.197 0.000 2.427 1114 V HA 0.396 4.517 4.120 0.000 0.000 0.286 1114 V C 0.796 176.990 176.094 0.166 0.000 1.034 1114 V CA -0.338 62.070 62.300 0.180 0.000 0.893 1114 V CB 0.687 32.666 31.823 0.261 0.000 0.982 1114 V HN 0.484 nan 8.190 nan 0.000 0.452 1115 R N 3.601 124.170 120.500 0.115 0.000 2.807 1115 R HA 0.775 5.115 4.340 0.000 0.000 0.276 1115 R C -1.284 175.103 176.300 0.145 0.000 0.979 1115 R CA -0.572 55.565 56.100 0.061 0.000 0.928 1115 R CB 2.489 32.794 30.300 0.009 0.000 1.191 1115 R HN 0.690 nan 8.270 nan 0.000 0.471 1116 F N -1.393 118.616 119.950 0.099 0.000 2.603 1116 F HA 0.652 5.179 4.527 0.000 0.000 0.317 1116 F C -0.855 174.997 175.800 0.087 0.000 1.066 1116 F CA -1.486 56.573 58.000 0.099 0.000 0.941 1116 F CB 1.374 40.477 39.000 0.172 0.000 1.291 1116 F HN 0.192 nan 8.300 nan 0.000 0.472 1117 R N 1.497 122.295 120.500 0.497 0.000 2.393 1117 R HA 0.649 4.990 4.340 0.000 0.000 0.310 1117 R C -1.539 175.018 176.300 0.428 0.000 0.968 1117 R CA -0.738 55.568 56.100 0.343 0.000 0.867 1117 R CB 1.618 32.026 30.300 0.179 0.000 1.124 1117 R HN 0.928 nan 8.270 nan 0.000 0.450 1118 C N 1.956 121.483 119.300 0.377 0.000 2.441 1118 C HA 0.829 5.289 4.460 0.000 0.000 0.318 1118 C C -0.002 175.111 174.990 0.204 0.000 1.222 1118 C CA -0.252 58.946 59.018 0.300 0.000 1.474 1118 C CB 0.855 28.833 27.740 0.397 0.000 2.125 1118 C HN 0.971 nan 8.230 nan 0.000 0.479 1119 G N 5.748 114.666 108.800 0.197 0.000 2.643 1119 G HA2 0.745 4.705 3.960 0.000 0.000 0.305 1119 G HA3 0.745 4.705 3.960 0.000 0.000 0.305 1119 G C -1.365 173.651 174.900 0.193 0.000 1.387 1119 G CA -0.381 44.822 45.100 0.172 0.000 0.982 1119 G HN 0.841 nan 8.290 nan 0.000 0.501 1120 I N 1.027 121.690 120.570 0.156 0.000 2.608 1120 I HA 0.514 4.684 4.170 0.000 0.000 0.295 1120 I C -0.753 175.489 176.117 0.208 0.000 1.049 1120 I CA -0.963 60.425 61.300 0.148 0.000 1.063 1120 I CB 2.820 40.861 38.000 0.069 0.000 1.248 1120 I HN 0.627 nan 8.210 nan 0.000 0.424 1121 H N 3.824 122.937 119.070 0.072 0.000 3.037 1121 H HA 0.436 4.992 4.556 0.000 0.000 0.355 1121 H C -1.730 173.635 175.328 0.060 0.000 1.263 1121 H CA -0.566 55.525 56.048 0.070 0.000 1.129 1121 H CB 2.168 31.982 29.762 0.086 0.000 1.861 1121 H HN 0.574 nan 8.280 nan 0.000 0.546 1122 Q N 2.794 122.212 119.800 -0.636 0.000 2.292 1122 Q HA 0.628 4.968 4.340 0.000 0.000 0.270 1122 Q C -1.260 174.377 176.000 -0.604 0.000 1.024 1122 Q CA -0.382 55.160 55.803 -0.434 0.000 0.768 1122 Q CB 1.645 30.301 28.738 -0.137 0.000 1.250 1122 Q HN 0.988 nan 8.270 nan 0.000 0.447 1123 G N 2.147 110.750 108.800 -0.329 0.000 2.490 1123 G HA2 0.382 4.342 3.960 0.000 0.000 0.308 1123 G HA3 0.382 4.342 3.960 0.000 0.000 0.308 1123 G C -1.350 173.524 174.900 -0.043 0.000 1.286 1123 G CA -0.820 44.186 45.100 -0.156 0.000 0.825 1123 G HN 0.432 nan 8.290 nan 0.000 0.479 1124 M N 0.456 120.060 119.600 0.007 0.000 2.255 1124 M HA 0.762 5.242 4.480 0.000 0.000 0.336 1124 M C 0.341 176.658 176.300 0.029 0.000 1.135 1124 M CA -0.743 54.570 55.300 0.022 0.000 1.145 1124 M CB 0.774 33.393 32.600 0.032 0.000 1.473 1124 M HN 1.394 nan 8.290 nan 0.000 0.462 1125 A N 1.426 124.263 122.820 0.028 0.000 2.582 1125 A HA 0.570 4.890 4.320 0.000 0.000 0.297 1125 A C -1.271 176.337 177.584 0.039 0.000 1.059 1125 A CA -0.770 51.281 52.037 0.022 0.000 0.705 1125 A CB 0.951 19.952 19.000 0.001 0.000 1.279 1125 A HN 0.470 nan 8.150 nan 0.000 0.404 1126 V N 2.481 122.429 119.914 0.056 0.000 2.381 1126 V HA 0.280 4.401 4.120 0.000 0.000 0.257 1126 V C 0.249 176.454 176.094 0.185 0.000 1.057 1126 V CA -0.119 62.262 62.300 0.136 0.000 1.013 1126 V CB 0.401 32.348 31.823 0.208 0.000 1.069 1126 V HN 0.588 nan 8.190 nan 0.000 0.484 1127 V N 4.828 124.831 119.914 0.149 0.000 2.539 1127 V HA 0.991 5.111 4.120 0.000 0.000 0.292 1127 V C 0.738 176.970 176.094 0.229 0.000 1.045 1127 V CA 0.644 63.017 62.300 0.121 0.000 0.945 1127 V CB 1.173 33.044 31.823 0.080 0.000 0.993 1127 V HN 1.118 nan 8.190 nan 0.000 0.464 1128 G N 3.075 112.013 108.800 0.229 0.000 2.356 1128 G HA2 0.164 4.125 3.960 0.000 0.000 0.288 1128 G HA3 0.164 4.125 3.960 0.000 0.000 0.288 1128 G C -1.615 173.448 174.900 0.271 0.000 1.302 1128 G CA -1.099 44.184 45.100 0.306 0.000 0.887 1128 G HN 0.585 nan 8.290 nan 0.000 0.521 1129 L N 0.595 121.890 121.223 0.119 0.000 2.313 1129 L HA 0.543 4.884 4.340 0.000 0.000 0.282 1129 L C -0.636 176.114 176.870 -0.200 0.000 1.092 1129 L CA -0.218 54.678 54.840 0.093 0.000 0.831 1129 L CB 0.292 42.389 42.059 0.063 0.000 1.159 1129 L HN 0.344 nan 8.230 nan 0.000 0.442 1130 F N 1.868 121.838 119.950 0.034 0.000 2.508 1130 F HA 0.814 5.341 4.527 0.000 0.000 0.325 1130 F C 0.802 176.612 175.800 0.017 0.000 1.090 1130 F CA -0.110 57.897 58.000 0.012 0.000 0.945 1130 F CB 2.038 41.029 39.000 -0.014 0.000 1.156 1130 F HN 0.584 nan 8.300 nan 0.000 0.463 1131 G N 1.003 109.903 108.800 0.167 0.000 2.250 1131 G HA2 0.297 4.258 3.960 0.000 0.000 0.252 1131 G HA3 0.297 4.258 3.960 0.000 0.000 0.252 1131 G C -1.112 173.821 174.900 0.056 0.000 1.325 1131 G CA -0.395 44.769 45.100 0.106 0.000 1.091 1131 G HN 0.997 nan 8.290 nan 0.000 0.476 1132 S N -1.229 114.496 115.700 0.042 0.000 2.786 1132 S HA 0.607 5.077 4.470 0.000 0.000 0.307 1132 S C 0.807 175.418 174.600 0.017 0.000 1.121 1132 S CA 0.197 58.412 58.200 0.025 0.000 0.975 1132 S CB 1.838 65.053 63.200 0.025 0.000 1.220 1132 S HN 0.774 nan 8.310 nan 0.000 0.550 1133 Q N -0.283 119.524 119.800 0.011 0.000 2.482 1133 Q HA 0.065 4.406 4.340 0.000 0.000 0.209 1133 Q C 0.467 176.474 176.000 0.011 0.000 0.961 1133 Q CA 0.752 56.559 55.803 0.007 0.000 0.945 1133 Q CB -0.109 28.631 28.738 0.002 0.000 1.012 1133 Q HN 0.647 nan 8.270 nan 0.000 0.515 1134 E N 0.086 120.295 120.200 0.015 0.000 2.372 1134 E HA 0.084 4.435 4.350 0.000 0.000 0.201 1134 E C -0.028 176.585 176.600 0.022 0.000 0.938 1134 E CA 0.282 56.692 56.400 0.017 0.000 0.944 1134 E CB 0.655 30.365 29.700 0.017 0.000 0.937 1134 E HN -0.109 nan 8.360 nan 0.000 0.495 1135 R N 0.560 121.076 120.500 0.028 0.000 2.585 1135 R HA 0.398 4.739 4.340 0.000 0.000 0.288 1135 R C -1.860 174.468 176.300 0.047 0.000 1.194 1135 R CA -0.362 55.760 56.100 0.036 0.000 1.006 1135 R CB 0.661 30.982 30.300 0.036 0.000 1.229 1135 R HN 0.022 nan 8.270 nan 0.000 0.412 1136 S N 2.339 118.071 115.700 0.053 0.000 2.548 1136 S HA 0.714 5.184 4.470 0.000 0.000 0.276 1136 S C -1.300 173.354 174.600 0.091 0.000 1.129 1136 S CA -0.924 57.320 58.200 0.073 0.000 0.931 1136 S CB 2.075 65.308 63.200 0.054 0.000 1.068 1136 S HN 0.440 nan 8.310 nan 0.000 0.480 1137 D N 1.104 121.578 120.400 0.124 0.000 2.527 1137 D HA 0.416 5.056 4.640 0.000 0.000 0.233 1137 D C -1.366 175.065 176.300 0.217 0.000 1.063 1137 D CA -0.370 53.715 54.000 0.142 0.000 0.880 1137 D CB 1.759 42.618 40.800 0.099 0.000 1.457 1137 D HN 0.518 nan 8.370 nan 0.000 0.475 1138 F N 1.434 121.421 119.950 0.063 0.000 2.424 1138 F HA 0.394 4.921 4.527 0.000 0.000 0.356 1138 F C 0.217 176.060 175.800 0.072 0.000 1.110 1138 F CA 0.403 58.452 58.000 0.082 0.000 1.161 1138 F CB 0.940 39.957 39.000 0.028 0.000 1.115 1138 F HN 0.111 nan 8.300 nan 0.000 0.507 1139 T N 3.766 118.003 114.554 -0.529 0.000 2.671 1139 T HA 0.785 5.136 4.350 0.000 0.000 0.300 1139 T C -1.801 172.573 174.700 -0.542 0.000 1.238 1139 T CA -0.322 61.478 62.100 -0.500 0.000 1.020 1139 T CB 1.013 69.728 68.868 -0.255 0.000 1.503 1139 T HN 0.860 nan 8.240 nan 0.000 0.497 1140 A N 1.804 124.389 122.820 -0.391 0.000 2.343 1140 A HA 0.786 5.106 4.320 0.000 0.000 0.316 1140 A C -1.113 176.297 177.584 -0.291 0.000 1.104 1140 A CA -0.593 51.274 52.037 -0.284 0.000 0.768 1140 A CB 0.650 19.536 19.000 -0.190 0.000 1.213 1140 A HN 0.613 nan 8.150 nan 0.000 0.456 1141 I N 1.215 121.601 120.570 -0.307 0.000 2.569 1141 I HA 0.849 5.019 4.170 0.000 0.000 0.296 1141 I C 0.569 176.614 176.117 -0.121 0.000 1.028 1141 I CA 0.085 61.206 61.300 -0.298 0.000 1.082 1141 I CB 1.229 38.907 38.000 -0.538 0.000 1.264 1141 I HN 1.146 nan 8.210 nan 0.000 0.429 1142 G N 6.044 114.801 108.800 -0.071 0.000 2.333 1142 G HA2 0.116 4.076 3.960 0.000 0.000 0.330 1142 G HA3 0.116 4.076 3.960 0.000 0.000 0.330 1142 G C -2.843 172.068 174.900 0.018 0.000 1.465 1142 G CA -0.719 44.373 45.100 -0.013 0.000 0.996 1142 G HN 0.315 nan 8.290 nan 0.000 0.655 1143 P HA -0.116 nan 4.420 nan 0.000 0.217 1143 P C 2.144 179.493 177.300 0.081 0.000 1.151 1143 P CA 2.168 65.293 63.100 0.043 0.000 0.849 1143 P CB 0.145 31.872 31.700 0.046 0.000 0.787 1144 S N -0.868 114.909 115.700 0.128 0.000 2.374 1144 S HA -0.138 4.332 4.470 0.000 0.000 0.227 1144 S C 1.956 176.716 174.600 0.266 0.000 1.037 1144 S CA 1.458 59.811 58.200 0.255 0.000 1.024 1144 S CB -1.221 62.083 63.200 0.174 0.000 0.861 1144 S HN -0.016 nan 8.310 nan 0.000 0.456 1145 V N 2.703 122.714 119.914 0.162 0.000 2.307 1145 V HA -0.181 3.940 4.120 0.000 0.000 0.245 1145 V C 1.980 178.186 176.094 0.187 0.000 1.045 1145 V CA 1.785 64.204 62.300 0.198 0.000 1.024 1145 V CB -1.013 30.884 31.823 0.122 0.000 0.651 1145 V HN 0.397 nan 8.190 nan 0.000 0.449 1146 N N 0.444 119.191 118.700 0.077 0.000 2.149 1146 N HA -0.128 4.612 4.740 0.000 0.000 0.188 1146 N C 1.661 177.155 175.510 -0.027 0.000 1.019 1146 N CA 1.541 54.591 53.050 -0.000 0.000 0.857 1146 N CB -0.457 38.022 38.487 -0.013 0.000 0.997 1146 N HN 0.467 nan 8.380 nan 0.000 0.426 1147 I N 0.544 121.105 120.570 -0.015 0.000 2.252 1147 I HA -0.211 3.959 4.170 0.000 0.000 0.245 1147 I C 2.259 178.342 176.117 -0.057 0.000 1.102 1147 I CA 0.960 62.193 61.300 -0.111 0.000 1.385 1147 I CB -0.345 37.453 38.000 -0.337 0.000 1.064 1147 I HN 0.105 nan 8.210 nan 0.000 0.414 1148 A N 0.843 123.723 122.820 0.100 0.000 1.908 1148 A HA -0.222 4.098 4.320 0.000 0.000 0.218 1148 A C 2.530 180.204 177.584 0.149 0.000 1.181 1148 A CA 2.119 54.310 52.037 0.256 0.000 0.627 1148 A CB -0.892 18.391 19.000 0.473 0.000 0.818 1148 A HN 0.443 nan 8.150 nan 0.000 0.445 1149 A N -0.577 122.161 122.820 -0.137 0.000 1.855 1149 A HA -0.134 4.187 4.320 0.000 0.000 0.215 1149 A C 2.205 179.611 177.584 -0.297 0.000 1.191 1149 A CA 1.456 53.092 52.037 -0.668 0.000 0.613 1149 A CB -0.491 18.039 19.000 -0.782 0.000 0.829 1149 A HN 0.381 nan 8.150 nan 0.000 0.442 1150 R N -0.330 120.065 120.500 -0.175 0.000 2.117 1150 R HA -0.099 4.241 4.340 0.000 0.000 0.243 1150 R C 2.086 178.346 176.300 -0.067 0.000 1.143 1150 R CA 1.262 57.297 56.100 -0.108 0.000 0.968 1150 R CB -1.166 29.086 30.300 -0.081 0.000 0.863 1150 R HN 0.604 nan 8.270 nan 0.000 0.444 1151 L N 0.910 122.106 121.223 -0.046 0.000 2.017 1151 L HA -0.210 4.130 4.340 0.000 0.000 0.208 1151 L C 2.891 179.771 176.870 0.017 0.000 1.073 1151 L CA 1.442 56.278 54.840 -0.006 0.000 0.745 1151 L CB -0.558 41.513 42.059 0.019 0.000 0.894 1151 L HN 0.209 nan 8.230 nan 0.000 0.432 1152 Q N 0.778 120.593 119.800 0.025 0.000 2.096 1152 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 1152 Q C 1.807 177.822 176.000 0.026 0.000 0.982 1152 Q CA 1.976 57.813 55.803 0.057 0.000 0.850 1152 Q CB -0.107 28.679 28.738 0.080 0.000 0.901 1152 Q HN 0.590 nan 8.270 nan 0.000 0.422 1153 E N -0.272 119.912 120.200 -0.026 0.000 2.152 1153 E HA -0.064 4.286 4.350 0.000 0.000 0.192 1153 E C 1.721 178.318 176.600 -0.005 0.000 0.983 1153 E CA 0.785 57.171 56.400 -0.023 0.000 0.818 1153 E CB -0.019 29.646 29.700 -0.058 0.000 0.758 1153 E HN 0.466 nan 8.360 nan 0.000 0.467 1154 A N 0.960 123.778 122.820 -0.004 0.000 2.169 1154 A HA -0.002 4.318 4.320 0.000 0.000 0.212 1154 A C 1.446 179.039 177.584 0.015 0.000 1.153 1154 A CA 0.428 52.467 52.037 0.003 0.000 0.756 1154 A CB 0.037 19.036 19.000 -0.001 0.000 0.813 1154 A HN 0.105 nan 8.150 nan 0.000 0.471 1155 T N -0.053 114.517 114.554 0.027 0.000 2.849 1155 T HA 0.534 4.884 4.350 0.000 0.000 0.284 1155 T C 0.365 175.085 174.700 0.033 0.000 1.004 1155 T CA 0.049 62.169 62.100 0.034 0.000 1.021 1155 T CB 0.701 69.601 68.868 0.053 0.000 1.013 1155 T HN 0.507 nan 8.240 nan 0.000 0.527 1156 A N 4.410 127.245 122.820 0.026 0.000 2.351 1156 A HA 0.561 4.881 4.320 0.000 0.000 0.257 1156 A C -2.223 175.372 177.584 0.019 0.000 1.087 1156 A CA -1.447 50.601 52.037 0.018 0.000 0.798 1156 A CB -0.221 18.784 19.000 0.008 0.000 1.033 1156 A HN 0.700 nan 8.150 nan 0.000 0.488 1157 P HA -0.009 nan 4.420 nan 0.000 0.265 1157 P C -0.458 176.817 177.300 -0.042 0.000 1.193 1157 P CA 0.379 63.482 63.100 0.005 0.000 0.765 1157 P CB -0.036 31.669 31.700 0.008 0.000 0.823 1158 N N -0.289 118.344 118.700 -0.111 0.000 2.726 1158 N HA -0.114 4.626 4.740 0.000 0.000 0.253 1158 N C -0.617 174.806 175.510 -0.145 0.000 1.059 1158 N CA 0.574 53.487 53.050 -0.229 0.000 0.701 1158 N CB -1.104 37.281 38.487 -0.170 0.000 0.899 1158 N HN 0.748 nan 8.380 nan 0.000 0.548 1159 S N -0.677 114.970 115.700 -0.087 0.000 2.588 1159 S HA 0.738 5.208 4.470 0.000 0.000 0.269 1159 S C -0.962 173.680 174.600 0.069 0.000 1.157 1159 S CA -0.984 57.209 58.200 -0.012 0.000 0.824 1159 S CB 2.185 65.388 63.200 0.005 0.000 1.126 1159 S HN 0.196 nan 8.310 nan 0.000 0.464 1160 I N 1.820 122.435 120.570 0.075 0.000 2.389 1160 I HA 0.440 4.611 4.170 0.000 0.000 0.288 1160 I C -0.589 175.575 176.117 0.078 0.000 0.999 1160 I CA -0.472 60.895 61.300 0.112 0.000 1.129 1160 I CB 1.796 39.861 38.000 0.108 0.000 1.288 1160 I HN 0.716 nan 8.210 nan 0.000 0.444 1161 M N 8.724 128.376 119.600 0.087 0.000 2.078 1161 M HA 0.521 5.001 4.480 0.000 0.000 0.320 1161 M C -0.892 175.450 176.300 0.070 0.000 0.969 1161 M CA -0.623 54.714 55.300 0.062 0.000 0.929 1161 M CB 1.192 33.823 32.600 0.052 0.000 1.504 1161 M HN 0.501 nan 8.290 nan 0.000 0.419 1162 V N 2.140 122.090 119.914 0.061 0.000 3.267 1162 V HA 0.861 4.981 4.120 0.000 0.000 0.317 1162 V C -0.073 176.063 176.094 0.070 0.000 1.131 1162 V CA -0.451 61.897 62.300 0.079 0.000 1.031 1162 V CB 1.531 33.400 31.823 0.076 0.000 1.159 1162 V HN 0.903 nan 8.190 nan 0.000 0.454 1163 S N 0.263 116.034 115.700 0.118 0.000 2.745 1163 S HA 0.758 5.228 4.470 0.000 0.000 0.292 1163 S C 1.185 175.839 174.600 0.090 0.000 1.133 1163 S CA -0.153 58.111 58.200 0.107 0.000 0.998 1163 S CB 1.274 64.612 63.200 0.229 0.000 1.087 1163 S HN 1.775 nan 8.310 nan 0.000 0.551 1164 A N 0.740 123.590 122.820 0.050 0.000 1.908 1164 A HA -0.090 4.231 4.320 0.000 0.000 0.218 1164 A C 2.089 179.699 177.584 0.044 0.000 1.181 1164 A CA 2.013 54.060 52.037 0.016 0.000 0.627 1164 A CB -1.208 17.784 19.000 -0.014 0.000 0.818 1164 A HN 0.768 nan 8.150 nan 0.000 0.445 1165 M N -0.532 119.128 119.600 0.099 0.000 2.143 1165 M HA -0.147 4.334 4.480 0.000 0.000 0.258 1165 M C 1.904 178.293 176.300 0.148 0.000 1.071 1165 M CA 1.528 56.885 55.300 0.096 0.000 1.088 1165 M CB -0.935 31.730 32.600 0.108 0.000 1.360 1165 M HN 0.194 nan 8.290 nan 0.000 0.404 1166 V N -0.669 119.349 119.914 0.173 0.000 2.379 1166 V HA -0.048 4.072 4.120 0.000 0.000 0.243 1166 V C 2.503 178.726 176.094 0.214 0.000 1.035 1166 V CA 1.409 63.846 62.300 0.229 0.000 1.035 1166 V CB -1.363 30.546 31.823 0.142 0.000 0.673 1166 V HN 0.504 nan 8.190 nan 0.000 0.457 1167 A N 0.903 123.782 122.820 0.099 0.000 2.032 1167 A HA -0.327 3.993 4.320 0.000 0.000 0.221 1167 A C 2.222 179.810 177.584 0.006 0.000 1.165 1167 A CA 2.175 54.240 52.037 0.048 0.000 0.645 1167 A CB -0.639 18.367 19.000 0.009 0.000 0.807 1167 A HN 0.796 nan 8.150 nan 0.000 0.453 1168 Q N -1.712 118.046 119.800 -0.070 0.000 2.291 1168 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 1168 Q C 0.987 176.835 176.000 -0.253 0.000 0.976 1168 Q CA 1.767 57.445 55.803 -0.208 0.000 0.875 1168 Q CB -0.534 27.995 28.738 -0.350 0.000 0.927 1168 Q HN 0.750 nan 8.270 nan 0.000 0.450 1169 Y N 0.371 120.663 120.300 -0.014 0.000 2.461 1169 Y HA 0.313 4.863 4.550 0.000 0.000 0.277 1169 Y C 0.020 175.911 175.900 -0.016 0.000 1.182 1169 Y CA -0.511 57.579 58.100 -0.016 0.000 1.276 1169 Y CB 0.898 39.345 38.460 -0.023 0.000 1.087 1169 Y HN -0.106 nan 8.280 nan 0.000 0.519 1170 V N 1.873 121.846 119.914 0.099 0.000 2.417 1170 V HA 0.334 4.454 4.120 0.000 0.000 0.291 1170 V C -2.322 173.786 176.094 0.024 0.000 1.024 1170 V CA -2.695 59.641 62.300 0.059 0.000 0.861 1170 V CB 1.507 33.361 31.823 0.051 0.000 0.985 1170 V HN -0.074 nan 8.190 nan 0.000 0.436 1171 P HA 0.085 nan 4.420 nan 0.000 0.264 1171 P C 0.484 177.785 177.300 0.002 0.000 1.193 1171 P CA 0.052 63.156 63.100 0.007 0.000 0.763 1171 P CB 0.494 32.200 31.700 0.009 0.000 0.810 1172 D N 2.152 122.549 120.400 -0.005 0.000 2.315 1172 D HA -0.197 4.443 4.640 0.000 0.000 0.211 1172 D C 1.468 177.764 176.300 -0.005 0.000 0.977 1172 D CA 1.167 55.162 54.000 -0.009 0.000 0.894 1172 D CB 0.089 40.881 40.800 -0.013 0.000 0.910 1172 D HN 0.611 nan 8.370 nan 0.000 0.490 1173 E N 0.774 120.973 120.200 -0.002 0.000 2.150 1173 E HA -0.141 4.210 4.350 0.000 0.000 0.193 1173 E C 1.070 177.670 176.600 0.001 0.000 0.985 1173 E CA 0.719 57.119 56.400 -0.001 0.000 0.814 1173 E CB 0.170 29.870 29.700 0.001 0.000 0.752 1173 E HN 0.259 nan 8.360 nan 0.000 0.466 1174 E N -0.056 120.146 120.200 0.003 0.000 2.445 1174 E HA 0.031 4.381 4.350 0.000 0.000 0.189 1174 E C -0.452 176.151 176.600 0.005 0.000 1.069 1174 E CA -0.249 56.154 56.400 0.006 0.000 0.871 1174 E CB 0.489 30.195 29.700 0.010 0.000 0.991 1174 E HN 0.189 nan 8.360 nan 0.000 0.481 1175 I N 1.866 122.436 120.570 0.000 0.000 2.310 1175 I HA 0.119 4.289 4.170 0.000 0.000 0.287 1175 I C 1.114 177.228 176.117 -0.006 0.000 1.073 1175 I CA -0.037 61.261 61.300 -0.003 0.000 1.216 1175 I CB 0.387 38.381 38.000 -0.011 0.000 1.415 1175 I HN 0.118 nan 8.210 nan 0.000 0.480 1176 I N 4.024 124.592 120.570 -0.003 0.000 2.315 1176 I HA -0.174 3.996 4.170 0.000 0.000 0.248 1176 I C 0.865 176.978 176.117 -0.007 0.000 1.117 1176 I CA 1.182 62.480 61.300 -0.004 0.000 1.404 1176 I CB -0.022 37.977 38.000 -0.001 0.000 1.071 1176 I HN 0.425 nan 8.210 nan 0.000 0.419 1177 K N 0.771 121.165 120.400 -0.010 0.000 2.619 1177 K HA 0.363 4.683 4.320 0.000 0.000 0.251 1177 K C -0.893 175.690 176.600 -0.028 0.000 0.987 1177 K CA -0.494 55.784 56.287 -0.015 0.000 0.844 1177 K CB 1.335 33.830 32.500 -0.008 0.000 1.237 1177 K HN -0.122 nan 8.250 nan 0.000 0.447 1178 R N 2.847 123.322 120.500 -0.041 0.000 2.532 1178 R HA 0.503 4.843 4.340 0.000 0.000 0.295 1178 R C -1.382 174.868 176.300 -0.084 0.000 0.968 1178 R CA -0.350 55.704 56.100 -0.076 0.000 0.916 1178 R CB 1.201 31.450 30.300 -0.086 0.000 1.124 1178 R HN 0.919 nan 8.270 nan 0.000 0.463 1179 E N 3.949 124.070 120.200 -0.131 0.000 2.745 1179 E HA 0.041 4.391 4.350 0.000 0.000 0.306 1179 E C -1.631 174.903 176.600 -0.110 0.000 1.090 1179 E CA -0.660 55.685 56.400 -0.093 0.000 0.893 1179 E CB 0.440 30.133 29.700 -0.012 0.000 1.205 1179 E HN 0.301 nan 8.360 nan 0.000 0.438 1180 F N 2.390 122.340 119.950 0.001 0.000 2.490 1180 F HA 0.474 5.002 4.527 0.000 0.000 0.336 1180 F C 0.356 176.153 175.800 -0.004 0.000 1.178 1180 F CA 0.437 58.436 58.000 -0.002 0.000 1.301 1180 F CB 0.644 39.642 39.000 -0.002 0.000 1.175 1180 F HN 0.333 nan 8.300 nan 0.000 0.593 1181 L N 1.545 122.897 121.223 0.215 0.000 2.513 1181 L HA 0.278 4.618 4.340 0.000 0.000 0.261 1181 L C -0.909 176.011 176.870 0.083 0.000 0.945 1181 L CA -0.836 54.068 54.840 0.107 0.000 0.848 1181 L CB 2.336 44.430 42.059 0.057 0.000 1.334 1181 L HN 0.502 nan 8.230 nan 0.000 0.407 1182 E N 3.514 123.743 120.200 0.048 0.000 2.259 1182 E HA 0.498 4.848 4.350 0.000 0.000 0.281 1182 E C -1.097 175.510 176.600 0.012 0.000 1.037 1182 E CA -0.332 56.083 56.400 0.024 0.000 0.854 1182 E CB 1.524 31.229 29.700 0.009 0.000 1.051 1182 E HN 0.315 nan 8.360 nan 0.000 0.409 1183 L N 2.537 123.761 121.223 0.003 0.000 2.330 1183 L HA 0.395 4.736 4.340 0.000 0.000 0.271 1183 L C 0.320 177.180 176.870 -0.017 0.000 1.013 1183 L CA -1.249 53.584 54.840 -0.012 0.000 0.816 1183 L CB 1.191 43.236 42.059 -0.023 0.000 1.287 1183 L HN 0.219 nan 8.230 nan 0.000 0.435 1184 K N 1.292 121.678 120.400 -0.024 0.000 2.412 1184 K HA 0.223 4.543 4.320 0.000 0.000 0.284 1184 K C 0.818 177.402 176.600 -0.028 0.000 1.046 1184 K CA 0.951 57.223 56.287 -0.025 0.000 0.999 1184 K CB 0.499 32.982 32.500 -0.029 0.000 0.941 1184 K HN 0.877 nan 8.250 nan 0.000 0.474 1185 G N 3.208 111.995 108.800 -0.021 0.000 2.195 1185 G HA2 -0.196 3.764 3.960 0.000 0.000 0.246 1185 G HA3 -0.196 3.764 3.960 0.000 0.000 0.246 1185 G C 0.097 174.987 174.900 -0.016 0.000 0.984 1185 G CA -0.153 44.935 45.100 -0.020 0.000 0.633 1185 G HN 0.466 nan 8.290 nan 0.000 0.525 1186 I N 2.047 122.607 120.570 -0.016 0.000 2.355 1186 I HA 0.350 4.520 4.170 0.000 0.000 0.288 1186 I C 0.701 176.814 176.117 -0.008 0.000 0.999 1186 I CA -1.206 60.087 61.300 -0.012 0.000 1.163 1186 I CB 1.067 39.058 38.000 -0.016 0.000 1.316 1186 I HN -0.086 nan 8.210 nan 0.000 0.454 1187 D N 4.060 124.457 120.400 -0.006 0.000 2.095 1187 D HA -0.120 4.520 4.640 0.000 0.000 0.192 1187 D C 0.409 176.703 176.300 -0.010 0.000 0.990 1187 D CA 1.464 55.459 54.000 -0.008 0.000 0.836 1187 D CB 0.319 41.115 40.800 -0.006 0.000 0.979 1187 D HN 0.491 nan 8.370 nan 0.000 0.447 1188 E N 2.155 122.352 120.200 -0.005 0.000 2.351 1188 E HA 0.158 4.509 4.350 0.000 0.000 0.266 1188 E C -2.156 174.449 176.600 0.009 0.000 1.031 1188 E CA -1.446 54.949 56.400 -0.008 0.000 0.911 1188 E CB 0.255 29.958 29.700 0.005 0.000 0.986 1188 E HN 0.101 nan 8.360 nan 0.000 0.446 1189 P HA -0.064 nan 4.420 nan 0.000 0.261 1189 P C -0.459 176.946 177.300 0.174 0.000 1.183 1189 P CA 0.213 63.339 63.100 0.043 0.000 0.761 1189 P CB 0.459 32.132 31.700 -0.045 0.000 0.785 1190 V N 4.512 124.532 119.914 0.177 0.000 2.644 1190 V HA 0.271 4.391 4.120 0.000 0.000 0.295 1190 V C 0.571 176.784 176.094 0.198 0.000 1.053 1190 V CA -0.568 61.835 62.300 0.170 0.000 0.987 1190 V CB 1.321 33.166 31.823 0.036 0.000 1.006 1190 V HN 0.537 nan 8.190 nan 0.000 0.472 1191 M N 5.043 124.668 119.600 0.041 0.000 2.201 1191 M HA 0.330 4.810 4.480 0.000 0.000 0.345 1191 M C 0.242 176.449 176.300 -0.154 0.000 1.352 1191 M CA 0.043 55.166 55.300 -0.294 0.000 1.218 1191 M CB 0.427 32.773 32.600 -0.423 0.000 1.512 1191 M HN 0.913 nan 8.290 nan 0.000 0.447 1192 T N 1.892 116.373 114.554 -0.123 0.000 2.909 1192 T HA 0.631 4.981 4.350 0.000 0.000 0.286 1192 T C -0.566 174.093 174.700 -0.068 0.000 1.002 1192 T CA -0.752 61.311 62.100 -0.061 0.000 1.074 1192 T CB 0.894 69.747 68.868 -0.025 0.000 0.984 1192 T HN 0.755 nan 8.240 nan 0.000 0.495 1193 C N 3.219 122.501 119.300 -0.030 0.000 2.442 1193 C HA 0.496 4.956 4.460 0.000 0.000 0.335 1193 C C 0.025 175.015 174.990 0.002 0.000 1.134 1193 C CA -0.971 58.033 59.018 -0.023 0.000 1.344 1193 C CB 0.566 28.293 27.740 -0.021 0.000 1.956 1193 C HN 0.875 nan 8.230 nan 0.000 0.438 1194 V N 5.893 125.807 119.914 -0.000 0.000 2.427 1194 V HA 0.238 4.358 4.120 0.000 0.000 0.268 1194 V C 0.558 176.659 176.094 0.011 0.000 1.046 1194 V CA 0.176 62.483 62.300 0.012 0.000 0.970 1194 V CB 0.128 31.956 31.823 0.008 0.000 1.001 1194 V HN 0.788 nan 8.190 nan 0.000 0.476 1195 I N 2.392 122.974 120.570 0.021 0.000 3.078 1195 I HA 0.554 4.724 4.170 0.000 0.000 0.318 1195 I C 0.395 176.522 176.117 0.016 0.000 1.016 1195 I CA -0.595 60.716 61.300 0.019 0.000 1.130 1195 I CB 0.862 38.877 38.000 0.026 0.000 1.397 1195 I HN 0.404 nan 8.210 nan 0.000 0.570 1196 N N 3.125 121.833 118.700 0.013 0.000 2.488 1196 N HA 0.267 5.007 4.740 0.000 0.000 0.274 1196 N C -1.726 173.792 175.510 0.012 0.000 1.111 1196 N CA -1.815 51.241 53.050 0.009 0.000 0.974 1196 N CB 1.504 39.995 38.487 0.006 0.000 1.089 1196 N HN 0.503 nan 8.380 nan 0.000 0.465 1197 P HA -0.054 nan 4.420 nan 0.000 0.225 1197 P C -0.532 176.775 177.300 0.012 0.000 1.148 1197 P CA 0.895 64.002 63.100 0.011 0.000 0.779 1197 P CB 0.475 32.173 31.700 -0.004 0.000 0.780 1198 N N -0.074 118.631 118.700 0.008 0.000 2.284 1198 N HA 0.248 4.989 4.740 0.000 0.000 0.300 1198 N C -0.159 175.355 175.510 0.007 0.000 1.047 1198 N CA -0.633 52.421 53.050 0.007 0.000 0.821 1198 N CB 2.018 40.508 38.487 0.003 0.000 1.337 1198 N HN -0.017 nan 8.380 nan 0.000 0.482 1199 M N 0.000 119.604 119.600 0.007 0.000 2.572 1199 M HA 0.000 4.480 4.480 0.000 0.000 0.227 1199 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1199 M CB 0.000 32.604 32.600 0.006 0.000 1.302 1199 M HN 0.000 nan 8.290 nan 0.000 0.411