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 1wc6_1_C DATA FIRST_RESID 1004 DATA SEQUENCE LRPEPRLITI LFSDIVGFTR MSNALQSQGV AELLNEYLGE MTRAVFENQG DATA SEQUENCE TVDKFVGDAI MALYGAPEEM SPSEQVRRAI ATARQMLVAL EKLNQGWQER DATA SEQUENCE GLVGXXXVPP VRFRCGIHQG MAVVGLFGSQ ERSDFTAIGP SVNIAARLQE DATA SEQUENCE ATAPNSIMVS AMVAQYVPDE EIIKREFLEL KGIDEPVMTC VINPNML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1004 L HA 0.000 nan 4.340 nan 0.000 0.249 1004 L C 0.000 176.903 176.870 0.056 0.000 1.165 1004 L CA 0.000 54.868 54.840 0.047 0.000 0.813 1004 L CB 0.000 42.068 42.059 0.016 0.000 0.961 1005 R N 3.262 123.757 120.500 -0.009 0.000 2.522 1005 R HA 0.161 4.500 4.340 -0.001 0.000 0.284 1005 R C -2.249 173.994 176.300 -0.094 0.000 1.032 1005 R CA -0.969 55.087 56.100 -0.073 0.000 1.049 1005 R CB 0.338 30.601 30.300 -0.061 0.000 0.956 1005 R HN 0.222 nan 8.270 nan 0.000 0.422 1006 P HA -0.039 nan 4.420 nan 0.000 0.260 1006 P C -0.959 176.291 177.300 -0.083 0.000 1.185 1006 P CA 0.783 63.709 63.100 -0.291 0.000 0.763 1006 P CB 0.531 31.755 31.700 -0.794 0.000 0.776 1007 E N 4.527 124.734 120.200 0.012 0.000 2.356 1007 E HA 0.357 4.707 4.350 -0.001 0.000 0.275 1007 E C -2.592 174.048 176.600 0.067 0.000 0.904 1007 E CA -2.318 54.104 56.400 0.036 0.000 0.757 1007 E CB 2.303 32.023 29.700 0.033 0.000 1.232 1007 E HN 0.346 nan 8.360 nan 0.000 0.442 1008 P HA 0.149 nan 4.420 nan 0.000 0.268 1008 P C -0.535 176.798 177.300 0.055 0.000 1.205 1008 P CA 0.006 63.142 63.100 0.061 0.000 0.771 1008 P CB 1.109 32.839 31.700 0.050 0.000 0.858 1009 R N 1.860 122.391 120.500 0.052 0.000 2.561 1009 R HA 0.370 4.710 4.340 -0.001 0.000 0.266 1009 R C -1.249 175.071 176.300 0.034 0.000 1.091 1009 R CA -1.023 55.106 56.100 0.048 0.000 0.927 1009 R CB 1.260 31.601 30.300 0.068 0.000 1.240 1009 R HN 0.318 nan 8.270 nan 0.000 0.449 1010 L N 6.730 127.968 121.223 0.025 0.000 2.385 1010 L HA 0.419 4.759 4.340 -0.001 0.000 0.281 1010 L C -0.731 176.140 176.870 0.003 0.000 1.106 1010 L CA 0.331 55.176 54.840 0.007 0.000 0.856 1010 L CB 0.178 42.244 42.059 0.010 0.000 1.186 1010 L HN 0.558 nan 8.230 nan 0.000 0.453 1011 I N 0.467 121.031 120.570 -0.010 0.000 3.042 1011 I HA 0.617 4.787 4.170 -0.001 0.000 0.310 1011 I C -0.525 175.578 176.117 -0.023 0.000 1.117 1011 I CA -0.665 60.640 61.300 0.008 0.000 1.003 1011 I CB 2.370 40.390 38.000 0.034 0.000 1.228 1011 I HN 0.266 nan 8.210 nan 0.000 0.443 1012 T N 4.473 119.045 114.554 0.030 0.000 2.770 1012 T HA 0.600 4.949 4.350 -0.001 0.000 0.297 1012 T C -0.321 174.449 174.700 0.116 0.000 0.997 1012 T CA -0.104 62.004 62.100 0.013 0.000 0.949 1012 T CB 0.462 69.301 68.868 -0.048 0.000 0.941 1012 T HN 0.303 nan 8.240 nan 0.000 0.457 1013 I N 4.060 124.668 120.570 0.063 0.000 2.342 1013 I HA 0.412 4.582 4.170 -0.001 0.000 0.291 1013 I C -0.121 176.035 176.117 0.065 0.000 1.010 1013 I CA -0.417 60.908 61.300 0.042 0.000 1.308 1013 I CB 0.946 38.995 38.000 0.082 0.000 1.400 1013 I HN 0.457 nan 8.210 nan 0.000 0.488 1014 L N 6.806 128.027 121.223 -0.003 0.000 2.333 1014 L HA 0.629 4.968 4.340 -0.001 0.000 0.280 1014 L C -1.566 175.231 176.870 -0.123 0.000 1.004 1014 L CA -0.318 54.540 54.840 0.030 0.000 0.820 1014 L CB 0.839 42.952 42.059 0.090 0.000 1.247 1014 L HN 0.349 nan 8.230 nan 0.000 0.416 1015 F N 2.897 122.882 119.950 0.057 0.000 2.467 1015 F HA 0.474 5.001 4.527 -0.001 0.000 0.336 1015 F C 0.086 175.918 175.800 0.053 0.000 1.123 1015 F CA -0.421 57.604 58.000 0.042 0.000 0.964 1015 F CB 2.326 41.354 39.000 0.047 0.000 1.136 1015 F HN 0.494 nan 8.300 nan 0.000 0.447 1016 S N 2.119 117.926 115.700 0.179 0.000 2.733 1016 S HA 0.414 4.884 4.470 -0.001 0.000 0.307 1016 S C -1.387 173.320 174.600 0.179 0.000 1.127 1016 S CA -0.812 57.436 58.200 0.079 0.000 1.097 1016 S CB 1.121 64.106 63.200 -0.359 0.000 1.003 1016 S HN 0.507 nan 8.310 nan 0.000 0.477 1017 D N 2.550 123.107 120.400 0.261 0.000 2.185 1017 D HA 0.441 5.081 4.640 -0.001 0.000 0.247 1017 D C -0.185 176.246 176.300 0.219 0.000 1.027 1017 D CA -0.738 53.383 54.000 0.201 0.000 0.861 1017 D CB 1.313 42.206 40.800 0.155 0.000 1.202 1017 D HN 0.616 nan 8.370 nan 0.000 0.453 1018 I N 2.583 123.191 120.570 0.063 0.000 2.441 1018 I HA 0.066 4.236 4.170 -0.001 0.000 0.287 1018 I C 0.412 176.593 176.117 0.108 0.000 1.049 1018 I CA -0.727 60.585 61.300 0.021 0.000 1.381 1018 I CB 1.345 39.172 38.000 -0.287 0.000 1.409 1018 I HN 0.060 nan 8.210 nan 0.000 0.523 1019 V N 5.885 125.876 119.914 0.129 0.000 2.585 1019 V HA 0.111 4.231 4.120 -0.001 0.000 0.296 1019 V C 1.161 177.309 176.094 0.090 0.000 1.035 1019 V CA 0.282 62.641 62.300 0.098 0.000 1.084 1019 V CB 0.701 32.569 31.823 0.075 0.000 0.953 1019 V HN 1.120 nan 8.190 nan 0.000 0.483 1020 G N 4.440 113.283 108.800 0.072 0.000 2.395 1020 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.292 1020 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.292 1020 G C 0.292 175.222 174.900 0.050 0.000 0.953 1020 G CA 0.722 45.849 45.100 0.044 0.000 1.207 1020 G HN 0.879 nan 8.290 nan 0.000 0.503 1021 F N 0.352 120.267 119.950 -0.059 0.000 2.416 1021 F HA 0.090 4.617 4.527 -0.001 0.000 0.296 1021 F C 2.433 178.186 175.800 -0.079 0.000 1.099 1021 F CA 1.790 59.733 58.000 -0.095 0.000 1.427 1021 F CB 0.074 39.007 39.000 -0.112 0.000 1.079 1021 F HN 0.224 nan 8.300 nan 0.000 0.536 1022 T N 0.703 115.204 114.554 -0.088 0.000 2.821 1022 T HA -0.155 4.195 4.350 -0.001 0.000 0.267 1022 T C 1.732 176.314 174.700 -0.196 0.000 1.046 1022 T CA 1.182 63.197 62.100 -0.142 0.000 1.139 1022 T CB -0.292 68.552 68.868 -0.040 0.000 0.871 1022 T HN 0.247 nan 8.240 nan 0.000 0.454 1023 R N 0.358 120.769 120.500 -0.150 0.000 2.369 1023 R HA 0.192 4.531 4.340 -0.001 0.000 0.200 1023 R C 1.618 177.797 176.300 -0.201 0.000 1.046 1023 R CA 0.651 56.671 56.100 -0.134 0.000 1.057 1023 R CB -0.267 29.985 30.300 -0.080 0.000 0.888 1023 R HN 0.441 nan 8.270 nan 0.000 0.474 1024 M N -2.126 117.263 119.600 -0.351 0.000 2.429 1024 M HA 0.082 4.561 4.480 -0.001 0.000 0.230 1024 M C 1.279 177.288 176.300 -0.486 0.000 1.469 1024 M CA 0.379 55.413 55.300 -0.444 0.000 1.097 1024 M CB 0.637 32.854 32.600 -0.639 0.000 1.490 1024 M HN -0.108 nan 8.290 nan 0.000 0.556 1025 S N 2.310 117.638 115.700 -0.620 0.000 2.584 1025 S HA -0.052 4.418 4.470 -0.001 0.000 0.240 1025 S C 1.155 175.618 174.600 -0.228 0.000 0.975 1025 S CA 1.186 59.133 58.200 -0.422 0.000 0.949 1025 S CB -0.611 62.383 63.200 -0.343 0.000 0.761 1025 S HN 0.536 nan 8.310 nan 0.000 0.536 1026 N N 0.420 118.993 118.700 -0.211 0.000 2.430 1026 N HA 0.214 4.954 4.740 -0.001 0.000 0.235 1026 N C 1.417 176.853 175.510 -0.124 0.000 1.108 1026 N CA 0.656 53.625 53.050 -0.135 0.000 0.834 1026 N CB -0.538 37.883 38.487 -0.110 0.000 1.430 1026 N HN 0.196 nan 8.380 nan 0.000 0.463 1027 A N 3.139 125.870 122.820 -0.147 0.000 1.839 1027 A HA 0.228 4.547 4.320 -0.001 0.000 0.213 1027 A C 1.437 178.951 177.584 -0.118 0.000 1.274 1027 A CA 0.862 52.827 52.037 -0.120 0.000 0.608 1027 A CB -1.369 17.556 19.000 -0.125 0.000 0.920 1027 A HN 0.384 nan 8.150 nan 0.000 0.465 1028 L N -1.925 119.210 121.223 -0.146 0.000 2.456 1028 L HA 0.213 4.553 4.340 -0.001 0.000 0.266 1028 L C -0.050 176.750 176.870 -0.117 0.000 1.258 1028 L CA -0.816 53.947 54.840 -0.128 0.000 0.823 1028 L CB -0.150 41.815 42.059 -0.155 0.000 1.100 1028 L HN 0.452 nan 8.230 nan 0.000 0.531 1029 Q N 0.455 120.202 119.800 -0.089 0.000 2.312 1029 Q HA 0.152 4.491 4.340 -0.001 0.000 0.236 1029 Q C 1.297 177.254 176.000 -0.072 0.000 0.965 1029 Q CA 0.199 55.960 55.803 -0.070 0.000 0.894 1029 Q CB 1.013 29.722 28.738 -0.047 0.000 1.225 1029 Q HN 0.903 nan 8.270 nan 0.000 0.478 1030 S N 1.267 116.934 115.700 -0.055 0.000 2.380 1030 S HA -0.308 4.162 4.470 -0.001 0.000 0.229 1030 S C 1.543 176.124 174.600 -0.032 0.000 1.050 1030 S CA 1.536 59.711 58.200 -0.042 0.000 1.100 1030 S CB -0.238 62.946 63.200 -0.026 0.000 0.984 1030 S HN 0.555 nan 8.310 nan 0.000 0.434 1031 Q N 1.359 121.144 119.800 -0.024 0.000 2.112 1031 Q HA -0.065 4.274 4.340 -0.001 0.000 0.206 1031 Q C 2.493 178.478 176.000 -0.025 0.000 0.987 1031 Q CA 1.862 57.656 55.803 -0.015 0.000 0.858 1031 Q CB -1.351 27.382 28.738 -0.009 0.000 0.905 1031 Q HN 0.765 nan 8.270 nan 0.000 0.420 1032 G N -0.133 108.639 108.800 -0.046 0.000 2.418 1032 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.217 1032 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.217 1032 G C 1.621 176.460 174.900 -0.103 0.000 1.158 1032 G CA 0.924 45.979 45.100 -0.076 0.000 0.771 1032 G HN 0.280 nan 8.290 nan 0.000 0.545 1033 V N 1.421 121.280 119.914 -0.093 0.000 2.343 1033 V HA -0.115 4.005 4.120 -0.001 0.000 0.247 1033 V C 3.257 179.385 176.094 0.056 0.000 1.051 1033 V CA 2.059 64.321 62.300 -0.064 0.000 1.036 1033 V CB -0.756 31.006 31.823 -0.100 0.000 0.654 1033 V HN 0.488 nan 8.190 nan 0.000 0.451 1034 A N -0.277 122.557 122.820 0.023 0.000 1.840 1034 A HA -0.229 4.090 4.320 -0.001 0.000 0.214 1034 A C 2.271 179.865 177.584 0.018 0.000 1.198 1034 A CA 1.718 53.773 52.037 0.030 0.000 0.608 1034 A CB -0.624 18.387 19.000 0.017 0.000 0.839 1034 A HN 0.577 nan 8.150 nan 0.000 0.443 1035 E N -0.244 119.962 120.200 0.009 0.000 2.065 1035 E HA -0.265 4.084 4.350 -0.001 0.000 0.201 1035 E C 1.968 178.593 176.600 0.040 0.000 1.016 1035 E CA 1.707 58.124 56.400 0.030 0.000 0.818 1035 E CB -0.283 29.432 29.700 0.025 0.000 0.749 1035 E HN 0.564 nan 8.360 nan 0.000 0.453 1036 L N 0.182 121.361 121.223 -0.074 0.000 1.976 1036 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 1036 L C 2.575 179.407 176.870 -0.063 0.000 1.071 1036 L CA 1.265 55.942 54.840 -0.272 0.000 0.746 1036 L CB -0.389 41.300 42.059 -0.616 0.000 0.890 1036 L HN 0.302 nan 8.230 nan 0.000 0.432 1037 L N 0.725 121.944 121.223 -0.007 0.000 1.971 1037 L HA -0.306 4.034 4.340 -0.001 0.000 0.215 1037 L C 2.307 179.198 176.870 0.034 0.000 1.072 1037 L CA 2.071 56.893 54.840 -0.031 0.000 0.758 1037 L CB -1.104 40.921 42.059 -0.056 0.000 0.889 1037 L HN 0.377 nan 8.230 nan 0.000 0.433 1038 N N -0.342 118.360 118.700 0.004 0.000 2.149 1038 N HA -0.233 4.506 4.740 -0.001 0.000 0.188 1038 N C 1.845 177.389 175.510 0.058 0.000 1.019 1038 N CA 1.570 54.604 53.050 -0.027 0.000 0.857 1038 N CB -0.197 38.283 38.487 -0.013 0.000 0.997 1038 N HN 0.567 nan 8.380 nan 0.000 0.426 1039 E N -0.263 120.048 120.200 0.185 0.000 2.051 1039 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 1039 E C 1.899 178.695 176.600 0.326 0.000 0.991 1039 E CA 0.778 57.348 56.400 0.282 0.000 0.799 1039 E CB -0.145 29.856 29.700 0.501 0.000 0.748 1039 E HN 0.386 nan 8.360 nan 0.000 0.449 1040 Y N 1.427 121.954 120.300 0.379 0.000 2.030 1040 Y HA -0.268 4.281 4.550 -0.001 0.000 0.274 1040 Y C 2.011 177.955 175.900 0.073 0.000 1.153 1040 Y CA 2.022 60.328 58.100 0.343 0.000 1.115 1040 Y CB -0.602 38.057 38.460 0.333 0.000 0.969 1040 Y HN 0.011 nan 8.280 nan 0.000 0.488 1041 L N 0.193 121.348 121.223 -0.113 0.000 2.129 1041 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 1041 L C 2.681 179.420 176.870 -0.218 0.000 1.087 1041 L CA 1.262 55.896 54.840 -0.344 0.000 0.757 1041 L CB -1.341 40.346 42.059 -0.620 0.000 0.896 1041 L HN 0.540 nan 8.230 nan 0.000 0.434 1042 G N -0.550 108.185 108.800 -0.108 0.000 2.421 1042 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.216 1042 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.216 1042 G C 1.504 176.378 174.900 -0.043 0.000 1.171 1042 G CA 0.334 45.416 45.100 -0.029 0.000 0.775 1042 G HN 0.257 nan 8.290 nan 0.000 0.543 1043 E N 0.025 120.175 120.200 -0.083 0.000 2.152 1043 E HA 0.007 4.356 4.350 -0.001 0.000 0.192 1043 E C 2.696 179.190 176.600 -0.177 0.000 0.983 1043 E CA 0.437 56.776 56.400 -0.101 0.000 0.818 1043 E CB -0.230 29.413 29.700 -0.094 0.000 0.758 1043 E HN 0.282 nan 8.360 nan 0.000 0.467 1044 M N 0.288 119.686 119.600 -0.337 0.000 2.077 1044 M HA -0.081 4.398 4.480 -0.001 0.000 0.261 1044 M C 2.304 178.449 176.300 -0.258 0.000 1.070 1044 M CA 1.325 56.380 55.300 -0.410 0.000 1.125 1044 M CB -1.522 30.653 32.600 -0.708 0.000 1.339 1044 M HN -0.010 nan 8.290 nan 0.000 0.409 1045 T N 0.341 114.787 114.554 -0.179 0.000 2.665 1045 T HA -0.204 4.145 4.350 -0.001 0.000 0.268 1045 T C 1.945 176.521 174.700 -0.207 0.000 1.035 1045 T CA 1.897 63.864 62.100 -0.222 0.000 1.151 1045 T CB -0.256 68.633 68.868 0.035 0.000 0.862 1045 T HN 0.346 nan 8.240 nan 0.000 0.438 1046 R N 0.797 121.278 120.500 -0.031 0.000 2.096 1046 R HA -0.157 4.183 4.340 -0.001 0.000 0.240 1046 R C 2.536 178.839 176.300 0.005 0.000 1.139 1046 R CA 1.796 57.926 56.100 0.050 0.000 0.952 1046 R CB -0.572 29.743 30.300 0.026 0.000 0.854 1046 R HN 0.380 nan 8.270 nan 0.000 0.436 1047 A N 0.656 123.440 122.820 -0.060 0.000 1.908 1047 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 1047 A C 2.310 179.872 177.584 -0.036 0.000 1.181 1047 A CA 1.917 53.927 52.037 -0.045 0.000 0.627 1047 A CB -0.871 18.082 19.000 -0.077 0.000 0.818 1047 A HN 0.425 nan 8.150 nan 0.000 0.445 1048 V N -2.741 117.090 119.914 -0.139 0.000 2.283 1048 V HA -0.117 4.003 4.120 -0.001 0.000 0.243 1048 V C 2.170 178.201 176.094 -0.104 0.000 1.039 1048 V CA 2.013 64.223 62.300 -0.150 0.000 1.016 1048 V CB -1.070 30.521 31.823 -0.386 0.000 0.650 1048 V HN 0.333 nan 8.190 nan 0.000 0.449 1049 F N 1.465 121.379 119.950 -0.060 0.000 2.126 1049 F HA -0.030 4.496 4.527 -0.001 0.000 0.299 1049 F C 2.640 178.420 175.800 -0.033 0.000 1.096 1049 F CA 1.886 59.847 58.000 -0.065 0.000 1.255 1049 F CB -1.094 37.873 39.000 -0.055 0.000 0.997 1049 F HN 0.264 nan 8.300 nan 0.000 0.479 1050 E N -0.432 119.869 120.200 0.168 0.000 2.331 1050 E HA -0.162 4.187 4.350 -0.001 0.000 0.199 1050 E C 0.616 177.267 176.600 0.085 0.000 1.008 1050 E CA 0.673 57.133 56.400 0.099 0.000 0.843 1050 E CB -0.207 29.532 29.700 0.066 0.000 0.761 1050 E HN 0.365 nan 8.360 nan 0.000 0.507 1051 N N 0.836 119.600 118.700 0.105 0.000 2.458 1051 N HA 0.004 4.744 4.740 -0.001 0.000 0.274 1051 N C -0.502 175.102 175.510 0.158 0.000 1.242 1051 N CA 0.094 53.223 53.050 0.131 0.000 0.904 1051 N CB 1.033 39.620 38.487 0.167 0.000 1.206 1051 N HN 0.069 nan 8.380 nan 0.000 0.510 1052 Q N -1.738 118.122 119.800 0.100 0.000 2.315 1052 Q HA -0.176 4.164 4.340 -0.001 0.000 0.221 1052 Q C 0.713 176.698 176.000 -0.026 0.000 0.780 1052 Q CA 1.199 57.037 55.803 0.058 0.000 1.357 1052 Q CB -2.268 26.502 28.738 0.053 0.000 1.766 1052 Q HN 0.500 nan 8.270 nan 0.000 0.613 1053 G N 0.050 108.785 108.800 -0.109 0.000 2.716 1053 G HA2 0.317 4.276 3.960 -0.001 0.000 0.251 1053 G HA3 0.317 4.276 3.960 -0.001 0.000 0.251 1053 G C -0.429 174.235 174.900 -0.393 0.000 1.224 1053 G CA 0.325 44.998 45.100 -0.712 0.000 0.891 1053 G HN 0.083 nan 8.290 nan 0.000 0.561 1054 T N 0.263 114.490 114.554 -0.545 0.000 2.847 1054 T HA 0.314 4.664 4.350 -0.001 0.000 0.291 1054 T C 0.019 174.523 174.700 -0.326 0.000 0.998 1054 T CA -0.294 61.683 62.100 -0.205 0.000 0.967 1054 T CB 1.426 70.231 68.868 -0.104 0.000 0.954 1054 T HN 0.321 nan 8.240 nan 0.000 0.441 1055 V N 4.758 124.437 119.914 -0.392 0.000 2.403 1055 V HA 0.027 4.146 4.120 -0.001 0.000 0.265 1055 V C 1.666 177.578 176.094 -0.303 0.000 1.034 1055 V CA 0.048 62.036 62.300 -0.520 0.000 1.036 1055 V CB 0.492 31.892 31.823 -0.706 0.000 1.032 1055 V HN 0.907 nan 8.190 nan 0.000 0.478 1056 D N 4.831 125.054 120.400 -0.296 0.000 2.117 1056 D HA -0.077 4.562 4.640 -0.001 0.000 0.198 1056 D C 0.725 176.894 176.300 -0.219 0.000 0.982 1056 D CA 1.450 55.343 54.000 -0.180 0.000 0.828 1056 D CB 0.519 41.173 40.800 -0.243 0.000 0.967 1056 D HN 0.818 nan 8.370 nan 0.000 0.464 1057 K N -2.612 117.560 120.400 -0.381 0.000 3.040 1057 K HA 0.220 4.540 4.320 -0.001 0.000 0.300 1057 K C -1.637 174.665 176.600 -0.497 0.000 1.092 1057 K CA -0.824 55.225 56.287 -0.398 0.000 0.831 1057 K CB -0.198 32.213 32.500 -0.148 0.000 1.469 1057 K HN -0.130 nan 8.250 nan 0.000 0.365 1058 F N 0.766 120.706 119.950 -0.016 0.000 2.458 1058 F HA 0.473 5.000 4.527 -0.001 0.000 0.336 1058 F C -0.114 175.699 175.800 0.022 0.000 1.114 1058 F CA -1.116 56.878 58.000 -0.010 0.000 0.987 1058 F CB 2.345 41.337 39.000 -0.013 0.000 1.130 1058 F HN 0.157 nan 8.300 nan 0.000 0.458 1059 V N 3.941 123.985 119.914 0.217 0.000 2.205 1059 V HA 0.514 4.634 4.120 -0.001 0.000 0.263 1059 V C 0.632 176.800 176.094 0.122 0.000 1.138 1059 V CA 0.265 62.659 62.300 0.157 0.000 1.059 1059 V CB -0.236 31.686 31.823 0.165 0.000 1.232 1059 V HN 1.156 nan 8.190 nan 0.000 0.469 1060 G N 4.016 112.879 108.800 0.105 0.000 2.552 1060 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.267 1060 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.267 1060 G C 0.648 175.490 174.900 -0.097 0.000 1.174 1060 G CA 0.387 45.502 45.100 0.024 0.000 0.955 1060 G HN 0.698 nan 8.290 nan 0.000 0.546 1061 D N 1.914 122.167 120.400 -0.245 0.000 2.349 1061 D HA 0.476 5.116 4.640 -0.001 0.000 0.224 1061 D C 1.139 177.403 176.300 -0.060 0.000 1.029 1061 D CA 1.174 54.881 54.000 -0.488 0.000 0.879 1061 D CB -0.307 39.962 40.800 -0.884 0.000 0.906 1061 D HN 1.179 nan 8.370 nan 0.000 0.528 1062 A N 0.461 123.324 122.820 0.072 0.000 2.309 1062 A HA 0.532 4.852 4.320 -0.001 0.000 0.298 1062 A C -0.470 177.258 177.584 0.240 0.000 1.165 1062 A CA -0.613 51.536 52.037 0.186 0.000 0.821 1062 A CB 0.444 19.571 19.000 0.212 0.000 1.102 1062 A HN 0.090 nan 8.150 nan 0.000 0.500 1063 I N 2.014 122.698 120.570 0.190 0.000 2.412 1063 I HA 0.402 4.571 4.170 -0.001 0.000 0.296 1063 I C 0.169 176.222 176.117 -0.107 0.000 0.987 1063 I CA -0.064 61.287 61.300 0.085 0.000 1.180 1063 I CB 1.742 39.742 38.000 -0.000 0.000 1.340 1063 I HN 0.726 nan 8.210 nan 0.000 0.455 1064 M N 5.914 125.333 119.600 -0.301 0.000 2.078 1064 M HA 0.764 5.244 4.480 -0.001 0.000 0.320 1064 M C -1.141 174.863 176.300 -0.493 0.000 0.969 1064 M CA -0.487 54.435 55.300 -0.629 0.000 0.929 1064 M CB 0.911 33.094 32.600 -0.695 0.000 1.504 1064 M HN 0.739 nan 8.290 nan 0.000 0.419 1065 A N 6.071 128.650 122.820 -0.403 0.000 2.324 1065 A HA 0.825 5.145 4.320 -0.001 0.000 0.330 1065 A C -1.289 176.151 177.584 -0.239 0.000 1.165 1065 A CA -0.716 51.129 52.037 -0.319 0.000 0.813 1065 A CB 0.967 19.869 19.000 -0.164 0.000 1.197 1065 A HN 0.918 nan 8.150 nan 0.000 0.484 1066 L N 1.567 122.589 121.223 -0.334 0.000 2.334 1066 L HA 0.546 4.885 4.340 -0.001 0.000 0.276 1066 L C -1.457 175.175 176.870 -0.396 0.000 1.014 1066 L CA -0.607 54.131 54.840 -0.170 0.000 0.815 1066 L CB 1.655 43.689 42.059 -0.042 0.000 1.268 1066 L HN 0.720 nan 8.230 nan 0.000 0.428 1067 Y N 0.249 120.524 120.300 -0.042 0.000 2.338 1067 Y HA 0.544 5.093 4.550 -0.001 0.000 0.333 1067 Y C 0.798 176.681 175.900 -0.027 0.000 0.968 1067 Y CA -0.487 57.589 58.100 -0.040 0.000 1.123 1067 Y CB 2.091 40.510 38.460 -0.069 0.000 1.165 1067 Y HN 0.760 nan 8.280 nan 0.000 0.452 1068 G N 1.440 110.280 108.800 0.066 0.000 2.148 1068 G HA2 0.168 4.127 3.960 -0.001 0.000 0.203 1068 G HA3 0.168 4.127 3.960 -0.001 0.000 0.203 1068 G C -0.343 174.598 174.900 0.070 0.000 0.993 1068 G CA -0.185 44.946 45.100 0.051 0.000 0.661 1068 G HN 1.257 nan 8.290 nan 0.000 0.518 1069 A N -0.417 122.453 122.820 0.085 0.000 2.540 1069 A HA 0.867 5.186 4.320 -0.001 0.000 0.297 1069 A C -1.789 175.845 177.584 0.083 0.000 1.056 1069 A CA -0.310 51.851 52.037 0.206 0.000 0.700 1069 A CB 1.645 20.900 19.000 0.425 0.000 1.280 1069 A HN 0.074 nan 8.150 nan 0.000 0.398 1070 P HA 0.052 nan 4.420 nan 0.000 0.227 1070 P C 0.127 177.350 177.300 -0.129 0.000 1.161 1070 P CA 0.782 63.691 63.100 -0.319 0.000 0.788 1070 P CB 0.352 31.520 31.700 -0.886 0.000 0.822 1071 E N 1.501 121.627 120.200 -0.124 0.000 2.217 1071 E HA 0.104 4.453 4.350 -0.001 0.000 0.279 1071 E C 0.193 176.775 176.600 -0.030 0.000 1.068 1071 E CA -0.215 56.139 56.400 -0.075 0.000 0.882 1071 E CB -0.001 29.652 29.700 -0.079 0.000 1.039 1071 E HN 0.232 nan 8.360 nan 0.000 0.418 1072 E N 3.579 123.770 120.200 -0.016 0.000 2.508 1072 E HA -0.024 4.325 4.350 -0.001 0.000 0.266 1072 E C -0.583 176.016 176.600 -0.002 0.000 1.010 1072 E CA 0.374 56.775 56.400 0.001 0.000 0.955 1072 E CB 0.464 30.165 29.700 0.000 0.000 0.946 1072 E HN 0.476 nan 8.360 nan 0.000 0.454 1073 M N 3.661 123.263 119.600 0.004 0.000 2.294 1073 M HA 0.163 4.642 4.480 -0.001 0.000 0.280 1073 M C -1.088 175.203 176.300 -0.016 0.000 1.085 1073 M CA -0.536 54.764 55.300 -0.000 0.000 0.969 1073 M CB 1.694 34.306 32.600 0.019 0.000 1.770 1073 M HN 0.676 nan 8.290 nan 0.000 0.485 1074 S N 4.342 120.027 115.700 -0.026 0.000 2.573 1074 S HA 0.111 4.580 4.470 -0.001 0.000 0.297 1074 S C -2.268 172.267 174.600 -0.108 0.000 1.280 1074 S CA -0.618 57.557 58.200 -0.042 0.000 1.061 1074 S CB 0.003 63.184 63.200 -0.031 0.000 0.812 1074 S HN 0.595 nan 8.310 nan 0.000 0.500 1075 P HA -0.213 nan 4.420 nan 0.000 0.216 1075 P C 1.863 178.751 177.300 -0.687 0.000 1.154 1075 P CA 1.956 64.899 63.100 -0.263 0.000 0.865 1075 P CB -0.202 31.452 31.700 -0.077 0.000 0.789 1076 S N -1.134 114.199 115.700 -0.612 0.000 2.368 1076 S HA -0.177 4.292 4.470 -0.001 0.000 0.224 1076 S C 1.991 176.368 174.600 -0.372 0.000 1.029 1076 S CA 1.203 58.989 58.200 -0.690 0.000 0.988 1076 S CB -1.127 62.033 63.200 -0.066 0.000 0.838 1076 S HN 0.022 nan 8.310 nan 0.000 0.462 1077 E N 1.677 121.754 120.200 -0.204 0.000 2.047 1077 E HA -0.063 4.287 4.350 -0.001 0.000 0.191 1077 E C 2.390 178.917 176.600 -0.122 0.000 0.987 1077 E CA 1.312 57.646 56.400 -0.110 0.000 0.799 1077 E CB -0.516 29.156 29.700 -0.047 0.000 0.752 1077 E HN 0.690 nan 8.360 nan 0.000 0.449 1078 Q N -0.395 119.323 119.800 -0.137 0.000 2.062 1078 Q HA -0.199 4.140 4.340 -0.001 0.000 0.209 1078 Q C 2.223 178.066 176.000 -0.262 0.000 0.996 1078 Q CA 1.979 57.732 55.803 -0.082 0.000 0.859 1078 Q CB -0.288 28.398 28.738 -0.087 0.000 0.920 1078 Q HN 0.199 nan 8.270 nan 0.000 0.415 1079 V N 0.507 120.212 119.914 -0.348 0.000 2.307 1079 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 1079 V C 2.326 178.279 176.094 -0.235 0.000 1.045 1079 V CA 1.823 63.939 62.300 -0.305 0.000 1.024 1079 V CB -0.604 31.038 31.823 -0.302 0.000 0.651 1079 V HN 0.312 nan 8.190 nan 0.000 0.449 1080 R N -0.090 120.297 120.500 -0.190 0.000 2.094 1080 R HA -0.202 4.138 4.340 -0.001 0.000 0.239 1080 R C 2.637 178.863 176.300 -0.124 0.000 1.137 1080 R CA 1.808 57.845 56.100 -0.105 0.000 0.943 1080 R CB -0.174 30.086 30.300 -0.066 0.000 0.850 1080 R HN 0.361 nan 8.270 nan 0.000 0.433 1081 R N -0.058 120.358 120.500 -0.139 0.000 2.070 1081 R HA -0.075 4.264 4.340 -0.001 0.000 0.233 1081 R C 2.267 178.331 176.300 -0.393 0.000 1.137 1081 R CA 1.440 57.480 56.100 -0.100 0.000 0.945 1081 R CB -0.979 29.413 30.300 0.154 0.000 0.845 1081 R HN 0.333 nan 8.270 nan 0.000 0.430 1082 A N 1.643 123.884 122.820 -0.966 0.000 1.865 1082 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 1082 A C 2.383 179.708 177.584 -0.433 0.000 1.191 1082 A CA 1.505 52.813 52.037 -1.215 0.000 0.623 1082 A CB -0.652 17.733 19.000 -1.025 0.000 0.826 1082 A HN 0.209 nan 8.150 nan 0.000 0.444 1083 I N -0.365 120.046 120.570 -0.265 0.000 2.179 1083 I HA -0.294 3.875 4.170 -0.001 0.000 0.242 1083 I C 3.016 179.094 176.117 -0.064 0.000 1.088 1083 I CA 1.089 62.324 61.300 -0.108 0.000 1.357 1083 I CB -0.506 37.457 38.000 -0.062 0.000 1.051 1083 I HN 0.383 nan 8.210 nan 0.000 0.409 1084 A N 0.565 123.341 122.820 -0.073 0.000 1.917 1084 A HA -0.236 4.084 4.320 -0.001 0.000 0.219 1084 A C 2.386 179.969 177.584 -0.001 0.000 1.182 1084 A CA 2.649 54.673 52.037 -0.023 0.000 0.633 1084 A CB -1.142 17.850 19.000 -0.014 0.000 0.819 1084 A HN 0.409 nan 8.150 nan 0.000 0.448 1085 T N 0.236 114.779 114.554 -0.018 0.000 2.674 1085 T HA -0.014 4.336 4.350 -0.001 0.000 0.265 1085 T C 2.290 177.007 174.700 0.029 0.000 1.039 1085 T CA 1.780 63.893 62.100 0.021 0.000 1.150 1085 T CB -0.622 68.299 68.868 0.087 0.000 0.864 1085 T HN 0.638 nan 8.240 nan 0.000 0.427 1086 A N 2.003 124.841 122.820 0.029 0.000 1.873 1086 A HA -0.226 4.093 4.320 -0.001 0.000 0.218 1086 A C 2.377 180.103 177.584 0.237 0.000 1.193 1086 A CA 1.983 54.107 52.037 0.145 0.000 0.629 1086 A CB -0.639 18.438 19.000 0.128 0.000 0.826 1086 A HN 0.459 nan 8.150 nan 0.000 0.447 1087 R N -1.097 119.478 120.500 0.124 0.000 2.081 1087 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 1087 R C 2.580 178.947 176.300 0.112 0.000 1.131 1087 R CA 1.568 57.731 56.100 0.106 0.000 0.960 1087 R CB -0.341 29.989 30.300 0.050 0.000 0.856 1087 R HN 0.787 nan 8.270 nan 0.000 0.436 1088 Q N 0.546 120.396 119.800 0.083 0.000 2.119 1088 Q HA -0.140 4.200 4.340 -0.001 0.000 0.201 1088 Q C 2.050 178.103 176.000 0.087 0.000 0.972 1088 Q CA 1.341 57.181 55.803 0.062 0.000 0.847 1088 Q CB 0.096 28.854 28.738 0.034 0.000 0.903 1088 Q HN 0.348 nan 8.270 nan 0.000 0.433 1089 M N -0.004 119.669 119.600 0.122 0.000 2.086 1089 M HA -0.210 4.269 4.480 -0.001 0.000 0.261 1089 M C 2.163 178.742 176.300 0.466 0.000 1.067 1089 M CA 1.380 56.757 55.300 0.129 0.000 1.116 1089 M CB -0.266 32.242 32.600 -0.153 0.000 1.348 1089 M HN 0.269 nan 8.290 nan 0.000 0.407 1090 L N -0.442 121.122 121.223 0.568 0.000 2.042 1090 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 1090 L C 2.423 179.380 176.870 0.145 0.000 1.076 1090 L CA 1.021 56.019 54.840 0.264 0.000 0.749 1090 L CB -0.670 41.396 42.059 0.011 0.000 0.893 1090 L HN 0.160 nan 8.230 nan 0.000 0.432 1091 V N -0.131 119.848 119.914 0.108 0.000 2.295 1091 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 1091 V C 2.750 178.865 176.094 0.036 0.000 1.049 1091 V CA 1.769 64.098 62.300 0.049 0.000 1.024 1091 V CB -1.026 30.817 31.823 0.033 0.000 0.648 1091 V HN 0.488 nan 8.190 nan 0.000 0.447 1092 A N -0.172 122.677 122.820 0.049 0.000 1.908 1092 A HA -0.221 4.098 4.320 -0.001 0.000 0.218 1092 A C 2.180 179.755 177.584 -0.015 0.000 1.181 1092 A CA 2.178 54.214 52.037 -0.002 0.000 0.627 1092 A CB -0.592 18.396 19.000 -0.019 0.000 0.818 1092 A HN 0.449 nan 8.150 nan 0.000 0.445 1093 L N -0.354 120.934 121.223 0.107 0.000 2.141 1093 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 1093 L C 2.312 179.188 176.870 0.011 0.000 1.094 1093 L CA 2.126 57.052 54.840 0.143 0.000 0.763 1093 L CB -0.496 41.805 42.059 0.403 0.000 0.908 1093 L HN 0.460 nan 8.230 nan 0.000 0.437 1094 E N 0.286 120.495 120.200 0.015 0.000 2.058 1094 E HA -0.273 4.077 4.350 -0.001 0.000 0.194 1094 E C 2.120 178.678 176.600 -0.071 0.000 0.997 1094 E CA 1.697 58.088 56.400 -0.016 0.000 0.801 1094 E CB 0.024 29.719 29.700 -0.008 0.000 0.746 1094 E HN 0.541 nan 8.360 nan 0.000 0.450 1095 K N 0.035 120.375 120.400 -0.100 0.000 2.103 1095 K HA -0.027 4.292 4.320 -0.001 0.000 0.204 1095 K C 2.487 178.910 176.600 -0.295 0.000 1.052 1095 K CA 0.681 56.880 56.287 -0.147 0.000 0.945 1095 K CB -0.109 32.320 32.500 -0.118 0.000 0.722 1095 K HN 0.119 nan 8.250 nan 0.000 0.443 1096 L N 1.428 122.384 121.223 -0.446 0.000 2.012 1096 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 1096 L C 2.038 178.211 176.870 -1.162 0.000 1.073 1096 L CA 1.160 55.362 54.840 -1.064 0.000 0.748 1096 L CB -0.496 40.799 42.059 -1.272 0.000 0.891 1096 L HN 0.269 nan 8.230 nan 0.000 0.431 1097 N N -0.486 117.942 118.700 -0.452 0.000 2.188 1097 N HA -0.212 4.527 4.740 -0.001 0.000 0.184 1097 N C 1.836 177.337 175.510 -0.015 0.000 1.018 1097 N CA 0.968 54.026 53.050 0.013 0.000 0.858 1097 N CB -0.204 38.362 38.487 0.132 0.000 0.989 1097 N HN 0.271 nan 8.380 nan 0.000 0.426 1098 Q N 0.612 120.358 119.800 -0.091 0.000 2.062 1098 Q HA -0.094 4.245 4.340 -0.001 0.000 0.209 1098 Q C 1.967 177.940 176.000 -0.045 0.000 0.996 1098 Q CA 2.204 57.976 55.803 -0.052 0.000 0.859 1098 Q CB -0.868 27.827 28.738 -0.071 0.000 0.920 1098 Q HN 0.418 nan 8.270 nan 0.000 0.415 1099 G N -1.180 107.539 108.800 -0.135 0.000 2.394 1099 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.215 1099 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.215 1099 G C 0.825 175.767 174.900 0.070 0.000 1.165 1099 G CA 0.630 45.679 45.100 -0.084 0.000 0.784 1099 G HN 0.363 nan 8.290 nan 0.000 0.535 1100 W N 0.714 122.042 121.300 0.046 0.000 2.402 1100 W HA 0.039 4.699 4.660 -0.001 0.000 0.286 1100 W C 2.565 179.103 176.519 0.032 0.000 1.221 1100 W CA 0.762 58.133 57.345 0.044 0.000 1.257 1100 W CB -0.796 28.698 29.460 0.058 0.000 1.120 1100 W HN 0.262 nan 8.180 nan 0.000 0.551 1101 Q N 1.220 121.169 119.800 0.247 0.000 2.016 1101 Q HA -0.194 4.146 4.340 -0.001 0.000 0.200 1101 Q C 1.722 177.784 176.000 0.104 0.000 0.978 1101 Q CA 1.750 57.642 55.803 0.148 0.000 0.833 1101 Q CB -0.458 28.342 28.738 0.104 0.000 0.895 1101 Q HN 0.175 nan 8.270 nan 0.000 0.427 1102 E N 0.073 120.323 120.200 0.083 0.000 2.472 1102 E HA -0.092 4.258 4.350 -0.001 0.000 0.200 1102 E C 1.527 178.169 176.600 0.070 0.000 1.046 1102 E CA 0.708 57.144 56.400 0.059 0.000 0.871 1102 E CB 0.080 29.802 29.700 0.037 0.000 0.806 1102 E HN 0.245 nan 8.360 nan 0.000 0.533 1103 R N -2.381 118.182 120.500 0.105 0.000 2.221 1103 R HA 0.281 4.620 4.340 -0.001 0.000 0.195 1103 R C 1.112 177.464 176.300 0.087 0.000 0.956 1103 R CA 0.663 56.826 56.100 0.105 0.000 1.064 1103 R CB 0.757 31.152 30.300 0.158 0.000 1.049 1103 R HN 0.160 nan 8.270 nan 0.000 0.534 1104 G N 0.181 109.038 108.800 0.095 0.000 2.175 1104 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.182 1104 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.182 1104 G C 0.540 175.467 174.900 0.046 0.000 1.003 1104 G CA -0.292 44.844 45.100 0.060 0.000 0.666 1104 G HN 0.132 nan 8.290 nan 0.000 0.506 1105 L N 0.027 121.295 121.223 0.075 0.000 2.307 1105 L HA 0.373 4.713 4.340 -0.001 0.000 0.211 1105 L C 1.396 178.255 176.870 -0.019 0.000 1.099 1105 L CA 1.297 56.128 54.840 -0.014 0.000 0.816 1105 L CB 0.208 42.210 42.059 -0.095 0.000 0.952 1105 L HN 0.486 nan 8.230 nan 0.000 0.455 1106 V N -3.835 116.135 119.914 0.093 0.000 3.159 1106 V HA 0.999 5.118 4.120 -0.001 0.000 0.308 1106 V C -0.231 175.918 176.094 0.091 0.000 1.190 1106 V CA -0.157 62.200 62.300 0.095 0.000 1.037 1106 V CB 1.287 33.235 31.823 0.207 0.000 1.060 1106 V HN 0.200 nan 8.190 nan 0.000 0.437 1112 P HA 0.195 nan 4.420 nan 0.000 0.264 1112 P C -2.689 174.646 177.300 0.060 0.000 1.193 1112 P CA -1.183 61.932 63.100 0.025 0.000 0.763 1112 P CB 0.153 31.863 31.700 0.016 0.000 0.810 1113 P HA -0.073 nan 4.420 nan 0.000 0.247 1113 P C 0.006 177.412 177.300 0.176 0.000 1.147 1113 P CA 0.312 63.499 63.100 0.146 0.000 0.964 1113 P CB -0.305 31.461 31.700 0.110 0.000 0.944 1114 V N 5.317 125.374 119.914 0.239 0.000 2.996 1114 V HA -0.238 3.881 4.120 -0.001 0.000 0.289 1114 V C 1.228 177.471 176.094 0.248 0.000 1.171 1114 V CA 1.243 63.692 62.300 0.249 0.000 1.298 1114 V CB -0.947 31.125 31.823 0.414 0.000 0.803 1114 V HN 0.485 nan 8.190 nan 0.000 0.448 1115 R N 4.493 125.090 120.500 0.162 0.000 2.832 1115 R HA 0.813 5.153 4.340 -0.001 0.000 0.271 1115 R C -0.701 175.710 176.300 0.184 0.000 0.996 1115 R CA -0.653 55.514 56.100 0.111 0.000 0.977 1115 R CB 2.209 32.529 30.300 0.033 0.000 1.168 1115 R HN 0.652 nan 8.270 nan 0.000 0.482 1116 F N -1.323 118.705 119.950 0.130 0.000 2.578 1116 F HA 0.597 5.123 4.527 -0.001 0.000 0.311 1116 F C -0.813 175.056 175.800 0.115 0.000 1.094 1116 F CA -1.400 56.682 58.000 0.138 0.000 0.923 1116 F CB 1.280 40.432 39.000 0.255 0.000 1.230 1116 F HN 0.214 nan 8.300 nan 0.000 0.450 1117 R N 2.025 122.751 120.500 0.378 0.000 2.404 1117 R HA 0.625 4.965 4.340 -0.001 0.000 0.291 1117 R C -1.315 175.263 176.300 0.464 0.000 1.025 1117 R CA -0.661 55.596 56.100 0.262 0.000 0.991 1117 R CB 1.464 31.862 30.300 0.163 0.000 1.053 1117 R HN 0.899 nan 8.270 nan 0.000 0.479 1118 C N 2.206 121.731 119.300 0.374 0.000 2.397 1118 C HA 0.712 5.171 4.460 -0.001 0.000 0.325 1118 C C 0.123 175.252 174.990 0.232 0.000 1.201 1118 C CA -0.313 58.933 59.018 0.379 0.000 1.377 1118 C CB 0.447 28.502 27.740 0.525 0.000 2.038 1118 C HN 0.957 nan 8.230 nan 0.000 0.457 1119 G N 6.144 115.084 108.800 0.233 0.000 2.422 1119 G HA2 0.689 4.648 3.960 -0.001 0.000 0.317 1119 G HA3 0.689 4.648 3.960 -0.001 0.000 0.317 1119 G C -1.026 174.001 174.900 0.212 0.000 1.210 1119 G CA -0.335 44.882 45.100 0.194 0.000 0.930 1119 G HN 0.817 nan 8.290 nan 0.000 0.468 1120 I N 2.002 122.664 120.570 0.154 0.000 2.418 1120 I HA 0.353 4.522 4.170 -0.001 0.000 0.287 1120 I C -0.599 175.623 176.117 0.176 0.000 1.008 1120 I CA -0.870 60.503 61.300 0.121 0.000 1.104 1120 I CB 2.208 40.222 38.000 0.024 0.000 1.264 1120 I HN 0.598 nan 8.210 nan 0.000 0.438 1121 H N 5.422 124.535 119.070 0.073 0.000 2.821 1121 H HA 0.521 5.077 4.556 -0.001 0.000 0.373 1121 H C -1.473 173.891 175.328 0.060 0.000 1.165 1121 H CA -0.580 55.509 56.048 0.068 0.000 1.154 1121 H CB 2.062 31.875 29.762 0.084 0.000 1.765 1121 H HN 0.580 nan 8.280 nan 0.000 0.549 1122 Q N 3.073 122.508 119.800 -0.607 0.000 2.356 1122 Q HA 0.642 4.981 4.340 -0.001 0.000 0.270 1122 Q C -1.232 174.337 176.000 -0.720 0.000 1.058 1122 Q CA -0.456 55.075 55.803 -0.454 0.000 0.802 1122 Q CB 1.839 30.485 28.738 -0.153 0.000 1.303 1122 Q HN 1.045 nan 8.270 nan 0.000 0.444 1123 G N 2.076 110.641 108.800 -0.392 0.000 2.322 1123 G HA2 0.248 4.207 3.960 -0.001 0.000 0.295 1123 G HA3 0.248 4.207 3.960 -0.001 0.000 0.295 1123 G C -1.394 173.475 174.900 -0.052 0.000 1.369 1123 G CA -0.985 44.000 45.100 -0.192 0.000 0.821 1123 G HN 0.445 nan 8.290 nan 0.000 0.536 1124 M N 0.910 120.521 119.600 0.018 0.000 2.227 1124 M HA 0.590 5.070 4.480 -0.001 0.000 0.349 1124 M C 0.482 176.808 176.300 0.044 0.000 1.443 1124 M CA -0.487 54.833 55.300 0.033 0.000 1.110 1124 M CB -0.057 32.570 32.600 0.045 0.000 1.773 1124 M HN 1.091 nan 8.290 nan 0.000 0.463 1125 A N 3.786 126.627 122.820 0.036 0.000 2.475 1125 A HA 0.721 5.041 4.320 -0.001 0.000 0.301 1125 A C -0.792 176.820 177.584 0.047 0.000 1.059 1125 A CA -0.754 51.302 52.037 0.032 0.000 0.710 1125 A CB 1.424 20.431 19.000 0.012 0.000 1.288 1125 A HN 0.487 nan 8.150 nan 0.000 0.408 1126 V N 2.848 122.803 119.914 0.068 0.000 2.338 1126 V HA 0.343 4.462 4.120 -0.001 0.000 0.255 1126 V C 0.434 176.666 176.094 0.229 0.000 1.082 1126 V CA -0.093 62.307 62.300 0.167 0.000 0.951 1126 V CB 0.169 32.150 31.823 0.264 0.000 1.102 1126 V HN 0.910 nan 8.190 nan 0.000 0.489 1127 V N 3.123 123.114 119.914 0.128 0.000 2.532 1127 V HA 1.121 5.240 4.120 -0.001 0.000 0.295 1127 V C 0.348 176.468 176.094 0.044 0.000 1.041 1127 V CA 0.440 62.748 62.300 0.014 0.000 0.926 1127 V CB 1.096 32.892 31.823 -0.045 0.000 0.992 1127 V HN 1.079 nan 8.190 nan 0.000 0.457 1128 G N 2.827 111.519 108.800 -0.179 0.000 2.356 1128 G HA2 0.236 4.195 3.960 -0.001 0.000 0.288 1128 G HA3 0.236 4.195 3.960 -0.001 0.000 0.288 1128 G C -1.371 173.476 174.900 -0.088 0.000 1.302 1128 G CA -0.935 44.174 45.100 0.016 0.000 0.887 1128 G HN 0.961 nan 8.290 nan 0.000 0.521 1129 L N 0.193 121.401 121.223 -0.026 0.000 2.380 1129 L HA 0.581 4.920 4.340 -0.001 0.000 0.273 1129 L C -0.453 176.233 176.870 -0.307 0.000 1.138 1129 L CA -0.047 54.788 54.840 -0.009 0.000 0.832 1129 L CB 0.396 42.472 42.059 0.028 0.000 1.124 1129 L HN 0.381 nan 8.230 nan 0.000 0.454 1130 F N 0.800 120.740 119.950 -0.017 0.000 2.593 1130 F HA 0.812 5.338 4.527 -0.001 0.000 0.320 1130 F C 0.722 176.519 175.800 -0.005 0.000 1.060 1130 F CA -0.095 57.892 58.000 -0.022 0.000 0.940 1130 F CB 2.072 41.043 39.000 -0.049 0.000 1.268 1130 F HN 0.625 nan 8.300 nan 0.000 0.475 1131 G N 0.720 109.629 108.800 0.182 0.000 2.466 1131 G HA2 0.162 4.121 3.960 -0.001 0.000 0.316 1131 G HA3 0.162 4.121 3.960 -0.001 0.000 0.316 1131 G C -0.859 174.075 174.900 0.057 0.000 1.270 1131 G CA -0.660 44.504 45.100 0.107 0.000 0.982 1131 G HN 1.116 nan 8.290 nan 0.000 0.506 1132 S N -0.721 115.006 115.700 0.044 0.000 2.669 1132 S HA 0.531 5.000 4.470 -0.001 0.000 0.270 1132 S C 1.129 175.741 174.600 0.020 0.000 1.225 1132 S CA 0.650 58.866 58.200 0.027 0.000 0.991 1132 S CB 1.855 65.070 63.200 0.026 0.000 0.987 1132 S HN 0.949 nan 8.310 nan 0.000 0.552 1133 Q N 0.039 119.846 119.800 0.011 0.000 2.364 1133 Q HA -0.089 4.250 4.340 -0.001 0.000 0.207 1133 Q C 1.216 177.224 176.000 0.013 0.000 0.970 1133 Q CA 1.125 56.933 55.803 0.008 0.000 0.888 1133 Q CB -0.183 28.556 28.738 0.002 0.000 0.951 1133 Q HN 0.771 nan 8.270 nan 0.000 0.469 1134 E N 0.608 120.818 120.200 0.016 0.000 2.347 1134 E HA -0.091 4.258 4.350 -0.001 0.000 0.196 1134 E C 0.128 176.742 176.600 0.023 0.000 1.008 1134 E CA 0.462 56.873 56.400 0.018 0.000 0.852 1134 E CB 0.283 29.994 29.700 0.017 0.000 0.783 1134 E HN 0.004 nan 8.360 nan 0.000 0.505 1135 R N -0.132 120.385 120.500 0.028 0.000 3.119 1135 R HA 0.140 4.480 4.340 -0.001 0.000 0.294 1135 R C -1.893 174.436 176.300 0.047 0.000 1.267 1135 R CA -0.098 56.024 56.100 0.037 0.000 1.078 1135 R CB -0.088 30.234 30.300 0.037 0.000 1.320 1135 R HN -0.237 nan 8.270 nan 0.000 0.380 1136 S N 2.797 118.527 115.700 0.050 0.000 2.503 1136 S HA 0.672 5.142 4.470 -0.001 0.000 0.301 1136 S C -1.341 173.311 174.600 0.088 0.000 1.087 1136 S CA -0.766 57.474 58.200 0.067 0.000 1.042 1136 S CB 1.479 64.707 63.200 0.047 0.000 1.043 1136 S HN 0.494 nan 8.310 nan 0.000 0.489 1137 D N 1.486 121.957 120.400 0.120 0.000 2.757 1137 D HA 0.253 4.893 4.640 -0.001 0.000 0.249 1137 D C -1.094 175.317 176.300 0.186 0.000 1.168 1137 D CA -0.396 53.682 54.000 0.131 0.000 0.870 1137 D CB 1.495 42.348 40.800 0.089 0.000 1.411 1137 D HN 0.404 nan 8.370 nan 0.000 0.525 1138 F N 2.413 122.404 119.950 0.067 0.000 2.506 1138 F HA 0.310 4.837 4.527 -0.001 0.000 0.371 1138 F C 0.330 176.182 175.800 0.087 0.000 1.078 1138 F CA 0.640 58.693 58.000 0.087 0.000 1.195 1138 F CB 0.607 39.623 39.000 0.027 0.000 1.099 1138 F HN 0.144 nan 8.300 nan 0.000 0.548 1139 T N 4.132 118.372 114.554 -0.522 0.000 2.731 1139 T HA 0.766 5.115 4.350 -0.001 0.000 0.300 1139 T C -1.630 172.773 174.700 -0.495 0.000 1.283 1139 T CA -0.361 61.469 62.100 -0.450 0.000 1.005 1139 T CB 1.027 69.748 68.868 -0.245 0.000 1.420 1139 T HN 0.868 nan 8.240 nan 0.000 0.503 1140 A N 1.699 124.295 122.820 -0.373 0.000 2.330 1140 A HA 0.808 5.127 4.320 -0.001 0.000 0.327 1140 A C -1.182 176.213 177.584 -0.315 0.000 1.155 1140 A CA -0.488 51.389 52.037 -0.267 0.000 0.803 1140 A CB 0.354 19.261 19.000 -0.154 0.000 1.208 1140 A HN 0.608 nan 8.150 nan 0.000 0.477 1141 I N 0.955 121.326 120.570 -0.332 0.000 2.646 1141 I HA 0.827 4.997 4.170 -0.001 0.000 0.299 1141 I C 0.546 176.592 176.117 -0.118 0.000 1.036 1141 I CA 0.349 61.450 61.300 -0.332 0.000 1.074 1141 I CB 1.982 39.620 38.000 -0.604 0.000 1.258 1141 I HN 1.295 nan 8.210 nan 0.000 0.430 1142 G N 5.496 114.254 108.800 -0.070 0.000 2.362 1142 G HA2 0.050 4.009 3.960 -0.001 0.000 0.656 1142 G HA3 0.050 4.009 3.960 -0.001 0.000 0.656 1142 G C -2.566 172.348 174.900 0.024 0.000 1.376 1142 G CA -0.536 44.559 45.100 -0.007 0.000 0.971 1142 G HN 0.393 nan 8.290 nan 0.000 0.636 1143 P HA -0.151 nan 4.420 nan 0.000 0.217 1143 P C 1.901 179.257 177.300 0.093 0.000 1.151 1143 P CA 2.016 65.140 63.100 0.040 0.000 0.849 1143 P CB -0.059 31.662 31.700 0.035 0.000 0.787 1144 S N 0.098 115.900 115.700 0.170 0.000 2.368 1144 S HA -0.144 4.325 4.470 -0.001 0.000 0.226 1144 S C 2.143 176.963 174.600 0.366 0.000 1.044 1144 S CA 1.875 60.294 58.200 0.365 0.000 1.062 1144 S CB -1.290 62.024 63.200 0.189 0.000 0.931 1144 S HN 0.023 nan 8.310 nan 0.000 0.440 1145 V N 2.858 122.898 119.914 0.209 0.000 2.261 1145 V HA -0.198 3.921 4.120 -0.001 0.000 0.246 1145 V C 2.436 178.664 176.094 0.223 0.000 1.047 1145 V CA 1.856 64.319 62.300 0.271 0.000 1.015 1145 V CB -0.939 30.995 31.823 0.184 0.000 0.642 1145 V HN 0.460 nan 8.190 nan 0.000 0.446 1146 N N 0.615 119.356 118.700 0.068 0.000 2.037 1146 N HA -0.213 4.526 4.740 -0.001 0.000 0.196 1146 N C 1.740 177.209 175.510 -0.067 0.000 1.034 1146 N CA 2.150 55.173 53.050 -0.044 0.000 0.861 1146 N CB -0.301 38.162 38.487 -0.041 0.000 1.039 1146 N HN 0.347 nan 8.380 nan 0.000 0.427 1147 I N 1.278 121.820 120.570 -0.047 0.000 2.087 1147 I HA -0.279 3.890 4.170 -0.001 0.000 0.240 1147 I C 2.504 178.598 176.117 -0.038 0.000 1.054 1147 I CA 1.464 62.672 61.300 -0.152 0.000 1.311 1147 I CB -1.874 35.795 38.000 -0.550 0.000 1.024 1147 I HN 0.129 nan 8.210 nan 0.000 0.402 1148 A N 0.977 123.895 122.820 0.164 0.000 1.892 1148 A HA -0.192 4.128 4.320 -0.001 0.000 0.218 1148 A C 2.599 180.293 177.584 0.183 0.000 1.188 1148 A CA 2.708 54.939 52.037 0.322 0.000 0.631 1148 A CB -0.985 18.353 19.000 0.563 0.000 0.822 1148 A HN 0.483 nan 8.150 nan 0.000 0.447 1149 A N -0.694 121.992 122.820 -0.223 0.000 1.877 1149 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 1149 A C 2.200 179.594 177.584 -0.316 0.000 1.186 1149 A CA 1.623 53.168 52.037 -0.820 0.000 0.620 1149 A CB -0.456 17.814 19.000 -1.216 0.000 0.822 1149 A HN 0.403 nan 8.150 nan 0.000 0.443 1150 R N -0.199 120.182 120.500 -0.198 0.000 2.096 1150 R HA -0.023 4.317 4.340 -0.001 0.000 0.235 1150 R C 2.071 178.334 176.300 -0.061 0.000 1.127 1150 R CA 1.140 57.170 56.100 -0.116 0.000 0.968 1150 R CB -1.165 29.078 30.300 -0.095 0.000 0.861 1150 R HN 0.616 nan 8.270 nan 0.000 0.440 1151 L N 1.027 122.228 121.223 -0.036 0.000 2.017 1151 L HA -0.203 4.137 4.340 -0.001 0.000 0.208 1151 L C 2.859 179.750 176.870 0.035 0.000 1.073 1151 L CA 1.439 56.283 54.840 0.006 0.000 0.745 1151 L CB -0.698 41.385 42.059 0.040 0.000 0.894 1151 L HN 0.192 nan 8.230 nan 0.000 0.432 1152 Q N 1.499 121.334 119.800 0.058 0.000 2.045 1152 Q HA -0.278 4.061 4.340 -0.001 0.000 0.206 1152 Q C 1.846 177.884 176.000 0.062 0.000 0.991 1152 Q CA 2.613 58.477 55.803 0.103 0.000 0.851 1152 Q CB -0.245 28.579 28.738 0.144 0.000 0.911 1152 Q HN 0.785 nan 8.270 nan 0.000 0.418 1153 E N -0.815 119.386 120.200 0.003 0.000 2.285 1153 E HA 0.021 4.371 4.350 -0.001 0.000 0.194 1153 E C 1.759 178.363 176.600 0.005 0.000 0.997 1153 E CA 0.752 57.153 56.400 0.002 0.000 0.845 1153 E CB -0.168 29.512 29.700 -0.034 0.000 0.782 1153 E HN 0.367 nan 8.360 nan 0.000 0.491 1154 A N 1.489 124.310 122.820 0.001 0.000 1.970 1154 A HA -0.014 4.305 4.320 -0.001 0.000 0.216 1154 A C 1.733 179.324 177.584 0.011 0.000 1.170 1154 A CA 1.033 53.070 52.037 0.001 0.000 0.645 1154 A CB -0.311 18.685 19.000 -0.006 0.000 0.816 1154 A HN 0.286 nan 8.150 nan 0.000 0.447 1155 T N 0.194 114.761 114.554 0.023 0.000 2.898 1155 T HA 0.490 4.840 4.350 -0.001 0.000 0.301 1155 T C 0.426 175.139 174.700 0.022 0.000 1.049 1155 T CA -0.062 62.053 62.100 0.023 0.000 1.095 1155 T CB 0.451 69.342 68.868 0.037 0.000 0.976 1155 T HN 0.635 nan 8.240 nan 0.000 0.539 1156 A N 5.092 127.917 122.820 0.008 0.000 2.386 1156 A HA 0.531 4.851 4.320 -0.001 0.000 0.246 1156 A C -2.262 175.317 177.584 -0.008 0.000 1.089 1156 A CA -1.303 50.734 52.037 0.001 0.000 0.790 1156 A CB -0.578 18.418 19.000 -0.007 0.000 1.042 1156 A HN 0.696 nan 8.150 nan 0.000 0.497 1157 P HA 0.024 nan 4.420 nan 0.000 0.266 1157 P C -0.181 177.055 177.300 -0.106 0.000 1.193 1157 P CA 0.526 63.606 63.100 -0.034 0.000 0.770 1157 P CB 0.000 31.692 31.700 -0.014 0.000 0.836 1158 N N -1.342 117.216 118.700 -0.237 0.000 2.710 1158 N HA -0.200 4.540 4.740 -0.001 0.000 0.249 1158 N C -0.587 174.776 175.510 -0.245 0.000 1.059 1158 N CA 0.400 53.217 53.050 -0.388 0.000 0.720 1158 N CB -0.835 37.502 38.487 -0.250 0.000 0.983 1158 N HN 0.310 nan 8.380 nan 0.000 0.544 1159 S N 0.383 115.981 115.700 -0.169 0.000 2.557 1159 S HA 0.616 5.086 4.470 -0.001 0.000 0.291 1159 S C -0.525 174.069 174.600 -0.009 0.000 1.116 1159 S CA -0.762 57.396 58.200 -0.069 0.000 0.992 1159 S CB 1.071 64.251 63.200 -0.033 0.000 1.028 1159 S HN 0.246 nan 8.310 nan 0.000 0.484 1160 I N 5.153 125.736 120.570 0.021 0.000 2.291 1160 I HA 0.352 4.521 4.170 -0.001 0.000 0.290 1160 I C 0.135 176.287 176.117 0.058 0.000 1.050 1160 I CA -0.083 61.266 61.300 0.081 0.000 1.245 1160 I CB 1.098 39.148 38.000 0.084 0.000 1.405 1160 I HN 0.552 nan 8.210 nan 0.000 0.478 1161 M N 8.772 128.414 119.600 0.070 0.000 2.088 1161 M HA 0.487 4.966 4.480 -0.001 0.000 0.346 1161 M C -0.673 175.662 176.300 0.059 0.000 1.111 1161 M CA -0.646 54.681 55.300 0.046 0.000 1.017 1161 M CB 0.944 33.566 32.600 0.036 0.000 1.568 1161 M HN 0.472 nan 8.290 nan 0.000 0.445 1162 V N 2.415 122.356 119.914 0.045 0.000 2.881 1162 V HA 0.812 4.931 4.120 -0.001 0.000 0.316 1162 V C 0.028 176.155 176.094 0.056 0.000 1.070 1162 V CA -0.655 61.684 62.300 0.066 0.000 0.976 1162 V CB 1.468 33.325 31.823 0.057 0.000 1.038 1162 V HN 0.925 nan 8.190 nan 0.000 0.446 1163 S N 2.146 117.917 115.700 0.118 0.000 2.624 1163 S HA 0.619 5.088 4.470 -0.001 0.000 0.263 1163 S C 1.408 176.052 174.600 0.074 0.000 1.287 1163 S CA -0.003 58.264 58.200 0.111 0.000 0.990 1163 S CB 1.105 64.533 63.200 0.379 0.000 0.950 1163 S HN 1.853 nan 8.310 nan 0.000 0.561 1164 A N 1.287 124.120 122.820 0.020 0.000 1.883 1164 A HA -0.108 4.212 4.320 -0.001 0.000 0.217 1164 A C 2.265 179.873 177.584 0.039 0.000 1.186 1164 A CA 1.759 53.787 52.037 -0.016 0.000 0.624 1164 A CB -0.965 18.009 19.000 -0.043 0.000 0.822 1164 A HN 0.782 nan 8.150 nan 0.000 0.444 1165 M N -0.320 119.349 119.600 0.115 0.000 2.089 1165 M HA -0.161 4.319 4.480 -0.001 0.000 0.257 1165 M C 2.175 178.584 176.300 0.182 0.000 1.071 1165 M CA 1.745 57.123 55.300 0.130 0.000 1.096 1165 M CB -1.161 31.520 32.600 0.136 0.000 1.330 1165 M HN 0.262 nan 8.290 nan 0.000 0.403 1166 V N -0.318 119.705 119.914 0.181 0.000 2.323 1166 V HA -0.172 3.947 4.120 -0.001 0.000 0.244 1166 V C 2.575 178.788 176.094 0.199 0.000 1.041 1166 V CA 1.508 63.940 62.300 0.220 0.000 1.025 1166 V CB -1.378 30.515 31.823 0.117 0.000 0.656 1166 V HN 0.525 nan 8.190 nan 0.000 0.451 1167 A N 1.049 123.918 122.820 0.082 0.000 1.927 1167 A HA -0.368 3.952 4.320 -0.001 0.000 0.220 1167 A C 2.194 179.765 177.584 -0.022 0.000 1.185 1167 A CA 2.432 54.483 52.037 0.025 0.000 0.639 1167 A CB -0.733 18.257 19.000 -0.016 0.000 0.820 1167 A HN 0.798 nan 8.150 nan 0.000 0.451 1168 Q N -2.050 117.684 119.800 -0.109 0.000 2.376 1168 Q HA -0.214 4.126 4.340 -0.001 0.000 0.211 1168 Q C 1.441 177.227 176.000 -0.357 0.000 0.986 1168 Q CA 2.052 57.697 55.803 -0.265 0.000 0.886 1168 Q CB -0.657 27.839 28.738 -0.403 0.000 0.927 1168 Q HN 0.799 nan 8.270 nan 0.000 0.457 1169 Y N -0.056 120.234 120.300 -0.016 0.000 2.510 1169 Y HA 0.241 4.790 4.550 -0.001 0.000 0.273 1169 Y C 0.856 176.745 175.900 -0.019 0.000 1.119 1169 Y CA -0.276 57.814 58.100 -0.018 0.000 1.286 1169 Y CB 0.968 39.413 38.460 -0.025 0.000 1.061 1169 Y HN 0.033 nan 8.280 nan 0.000 0.542 1170 V N 4.255 124.228 119.914 0.098 0.000 2.407 1170 V HA 0.347 4.466 4.120 -0.001 0.000 0.278 1170 V C -2.245 173.859 176.094 0.018 0.000 1.037 1170 V CA -2.893 59.439 62.300 0.053 0.000 0.900 1170 V CB 1.125 32.972 31.823 0.040 0.000 0.983 1170 V HN -0.073 nan 8.190 nan 0.000 0.459 1171 P HA -0.014 nan 4.420 nan 0.000 0.264 1171 P C 0.427 177.725 177.300 -0.004 0.000 1.183 1171 P CA 0.317 63.418 63.100 0.002 0.000 0.763 1171 P CB 0.653 32.357 31.700 0.006 0.000 0.807 1172 D N 2.817 123.211 120.400 -0.011 0.000 2.203 1172 D HA -0.207 4.432 4.640 -0.001 0.000 0.199 1172 D C 1.453 177.748 176.300 -0.007 0.000 0.997 1172 D CA 1.336 55.328 54.000 -0.012 0.000 0.863 1172 D CB 0.112 40.904 40.800 -0.013 0.000 0.928 1172 D HN 0.448 nan 8.370 nan 0.000 0.458 1173 E N 0.610 120.808 120.200 -0.004 0.000 2.160 1173 E HA -0.202 4.148 4.350 -0.001 0.000 0.195 1173 E C 1.669 178.268 176.600 -0.002 0.000 0.991 1173 E CA 0.898 57.296 56.400 -0.002 0.000 0.810 1173 E CB -0.655 29.044 29.700 -0.001 0.000 0.742 1173 E HN 0.506 nan 8.360 nan 0.000 0.466 1174 E N 0.232 120.432 120.200 -0.000 0.000 2.442 1174 E HA 0.155 4.504 4.350 -0.001 0.000 0.195 1174 E C 0.369 176.968 176.600 -0.001 0.000 1.030 1174 E CA -0.175 56.226 56.400 0.001 0.000 0.869 1174 E CB 0.234 29.937 29.700 0.005 0.000 0.857 1174 E HN 0.215 nan 8.360 nan 0.000 0.505 1175 I N 2.134 122.701 120.570 -0.005 0.000 2.260 1175 I HA 0.031 4.201 4.170 -0.001 0.000 0.297 1175 I C 1.200 177.311 176.117 -0.010 0.000 1.143 1175 I CA -0.143 61.152 61.300 -0.009 0.000 1.271 1175 I CB 0.446 38.436 38.000 -0.016 0.000 1.461 1175 I HN 0.097 nan 8.210 nan 0.000 0.530 1176 I N 5.026 125.591 120.570 -0.009 0.000 2.151 1176 I HA -0.261 3.908 4.170 -0.001 0.000 0.243 1176 I C 0.680 176.791 176.117 -0.010 0.000 1.080 1176 I CA 1.589 62.884 61.300 -0.008 0.000 1.339 1176 I CB -0.305 37.690 38.000 -0.008 0.000 1.039 1176 I HN 0.592 nan 8.210 nan 0.000 0.409 1177 K N 0.057 120.448 120.400 -0.014 0.000 2.582 1177 K HA 0.428 4.747 4.320 -0.001 0.000 0.259 1177 K C -0.965 175.617 176.600 -0.031 0.000 0.973 1177 K CA -0.639 55.638 56.287 -0.017 0.000 0.880 1177 K CB 1.058 33.552 32.500 -0.009 0.000 1.310 1177 K HN -0.113 nan 8.250 nan 0.000 0.443 1178 R N 1.748 122.222 120.500 -0.042 0.000 2.583 1178 R HA 0.547 4.886 4.340 -0.001 0.000 0.268 1178 R C -0.812 175.442 176.300 -0.078 0.000 1.101 1178 R CA -0.800 55.248 56.100 -0.086 0.000 1.180 1178 R CB 1.040 31.279 30.300 -0.101 0.000 1.128 1178 R HN 0.940 nan 8.270 nan 0.000 0.568 1179 E N 1.029 121.136 120.200 -0.155 0.000 3.086 1179 E HA 0.019 4.369 4.350 -0.001 0.000 0.312 1179 E C -1.638 174.878 176.600 -0.140 0.000 1.147 1179 E CA -0.392 55.970 56.400 -0.064 0.000 0.914 1179 E CB 0.361 30.064 29.700 0.005 0.000 1.154 1179 E HN 0.272 nan 8.360 nan 0.000 0.475 1180 F N 3.192 123.140 119.950 -0.004 0.000 2.399 1180 F HA 0.498 5.025 4.527 -0.001 0.000 0.342 1180 F C 0.332 176.126 175.800 -0.010 0.000 1.106 1180 F CA -0.042 57.953 58.000 -0.007 0.000 1.196 1180 F CB 0.761 39.756 39.000 -0.008 0.000 1.163 1180 F HN 0.267 nan 8.300 nan 0.000 0.547 1181 L N 2.358 123.664 121.223 0.138 0.000 2.408 1181 L HA 0.334 4.673 4.340 -0.001 0.000 0.268 1181 L C -0.399 176.507 176.870 0.060 0.000 0.986 1181 L CA -1.057 53.827 54.840 0.074 0.000 0.820 1181 L CB 1.996 44.070 42.059 0.026 0.000 1.303 1181 L HN 0.438 nan 8.230 nan 0.000 0.411 1182 E N 4.475 124.700 120.200 0.043 0.000 1.985 1182 E HA 0.187 4.537 4.350 -0.001 0.000 0.268 1182 E C -0.724 175.880 176.600 0.006 0.000 1.219 1182 E CA 0.107 56.521 56.400 0.024 0.000 0.942 1182 E CB 0.402 30.111 29.700 0.014 0.000 1.045 1182 E HN 0.360 nan 8.360 nan 0.000 0.413 1183 L N 3.618 124.839 121.223 -0.002 0.000 2.276 1183 L HA 0.228 4.568 4.340 -0.001 0.000 0.286 1183 L C 0.878 177.731 176.870 -0.028 0.000 1.061 1183 L CA -0.589 54.237 54.840 -0.023 0.000 0.807 1183 L CB 0.778 42.812 42.059 -0.041 0.000 1.177 1183 L HN 0.126 nan 8.230 nan 0.000 0.429 1184 K N 2.252 122.632 120.400 -0.032 0.000 2.550 1184 K HA 0.039 4.358 4.320 -0.001 0.000 0.280 1184 K C 1.144 177.721 176.600 -0.038 0.000 0.987 1184 K CA 0.889 57.156 56.287 -0.033 0.000 1.048 1184 K CB 0.173 32.650 32.500 -0.038 0.000 0.879 1184 K HN 0.948 nan 8.250 nan 0.000 0.491 1185 G N 2.000 110.783 108.800 -0.029 0.000 2.184 1185 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.264 1185 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.264 1185 G C 0.038 174.924 174.900 -0.023 0.000 0.975 1185 G CA -0.112 44.972 45.100 -0.027 0.000 0.642 1185 G HN 0.471 nan 8.290 nan 0.000 0.536 1186 I N 1.590 122.146 120.570 -0.023 0.000 2.371 1186 I HA 0.279 4.449 4.170 -0.001 0.000 0.282 1186 I C 0.518 176.631 176.117 -0.006 0.000 1.031 1186 I CA -1.358 59.932 61.300 -0.017 0.000 1.180 1186 I CB 0.898 38.882 38.000 -0.027 0.000 1.336 1186 I HN -0.041 nan 8.210 nan 0.000 0.467 1187 D N 4.789 125.187 120.400 -0.002 0.000 2.387 1187 D HA -0.017 4.623 4.640 -0.001 0.000 0.257 1187 D C 0.034 176.337 176.300 0.005 0.000 1.198 1187 D CA 1.036 55.036 54.000 0.000 0.000 0.945 1187 D CB 0.228 41.029 40.800 0.001 0.000 0.907 1187 D HN 0.559 nan 8.370 nan 0.000 0.518 1188 E N -1.050 119.156 120.200 0.011 0.000 2.378 1188 E HA 0.251 4.600 4.350 -0.001 0.000 0.283 1188 E C -2.640 173.988 176.600 0.047 0.000 0.979 1188 E CA -1.856 54.557 56.400 0.023 0.000 0.795 1188 E CB 1.906 31.625 29.700 0.031 0.000 1.221 1188 E HN -0.113 nan 8.360 nan 0.000 0.428 1189 P HA 0.013 nan 4.420 nan 0.000 0.266 1189 P C -0.878 176.571 177.300 0.249 0.000 1.215 1189 P CA -0.050 63.136 63.100 0.142 0.000 0.763 1189 P CB 0.411 32.181 31.700 0.118 0.000 0.806 1190 V N 5.240 125.240 119.914 0.142 0.000 2.498 1190 V HA 0.172 4.292 4.120 -0.001 0.000 0.279 1190 V C 0.594 176.668 176.094 -0.033 0.000 1.048 1190 V CA -0.441 61.894 62.300 0.058 0.000 0.967 1190 V CB 0.988 32.783 31.823 -0.047 0.000 0.988 1190 V HN 0.506 nan 8.190 nan 0.000 0.473 1191 M N 6.504 125.981 119.600 -0.205 0.000 2.266 1191 M HA 0.249 4.728 4.480 -0.001 0.000 0.340 1191 M C 0.309 176.423 176.300 -0.309 0.000 1.486 1191 M CA -0.003 54.917 55.300 -0.632 0.000 1.209 1191 M CB -0.029 32.135 32.600 -0.726 0.000 1.714 1191 M HN 0.876 nan 8.290 nan 0.000 0.459 1192 T N 2.262 116.666 114.554 -0.250 0.000 2.875 1192 T HA 0.691 5.040 4.350 -0.001 0.000 0.284 1192 T C -0.564 174.064 174.700 -0.121 0.000 0.995 1192 T CA -0.823 61.201 62.100 -0.126 0.000 1.060 1192 T CB 0.709 69.534 68.868 -0.072 0.000 0.967 1192 T HN 0.729 nan 8.240 nan 0.000 0.476 1193 C N 3.953 123.212 119.300 -0.067 0.000 2.534 1193 C HA 0.532 4.991 4.460 -0.001 0.000 0.309 1193 C C 0.567 175.545 174.990 -0.020 0.000 1.072 1193 C CA -1.231 57.755 59.018 -0.052 0.000 1.441 1193 C CB -0.391 27.320 27.740 -0.049 0.000 1.906 1193 C HN 0.992 nan 8.230 nan 0.000 0.429 1194 V N 5.151 125.055 119.914 -0.016 0.000 2.485 1194 V HA 0.434 4.554 4.120 -0.001 0.000 0.287 1194 V C 0.144 176.237 176.094 -0.002 0.000 1.022 1194 V CA 0.424 62.722 62.300 -0.002 0.000 1.067 1194 V CB -0.264 31.557 31.823 -0.004 0.000 0.967 1194 V HN 0.697 nan 8.190 nan 0.000 0.479 1195 I N 3.431 124.005 120.570 0.007 0.000 2.664 1195 I HA 0.496 4.665 4.170 -0.001 0.000 0.308 1195 I C 0.458 176.577 176.117 0.004 0.000 0.984 1195 I CA -0.691 60.612 61.300 0.005 0.000 1.213 1195 I CB 0.672 38.679 38.000 0.012 0.000 1.379 1195 I HN 0.648 nan 8.210 nan 0.000 0.501 1196 N N 4.593 123.295 118.700 0.002 0.000 2.411 1196 N HA 0.046 4.786 4.740 -0.001 0.000 0.265 1196 N C -1.656 173.855 175.510 0.002 0.000 1.266 1196 N CA -1.068 51.981 53.050 -0.001 0.000 0.889 1196 N CB 0.779 39.266 38.487 0.000 0.000 1.069 1196 N HN 0.523 nan 8.380 nan 0.000 0.476 1197 P HA -0.006 nan 4.420 nan 0.000 0.242 1197 P C -0.197 177.105 177.300 0.004 0.000 1.197 1197 P CA 0.743 63.840 63.100 -0.004 0.000 0.765 1197 P CB 0.629 32.307 31.700 -0.037 0.000 0.936 1198 N N -0.597 118.105 118.700 0.003 0.000 2.518 1198 N HA 0.207 4.947 4.740 -0.001 0.000 0.230 1198 N C 1.014 176.529 175.510 0.009 0.000 1.022 1198 N CA 0.612 53.665 53.050 0.005 0.000 1.172 1198 N CB 0.077 38.565 38.487 0.001 0.000 1.498 1198 N HN -0.142 nan 8.380 nan 0.000 0.602 1199 M N -0.169 119.434 119.600 0.006 0.000 6.001 1199 M HA 0.282 4.762 4.480 -0.001 0.000 0.704 1199 M C -1.532 174.772 176.300 0.005 0.000 2.507 1199 M CA 0.239 55.544 55.300 0.007 0.000 0.146 1199 M CB -0.700 31.904 32.600 0.007 0.000 1.405 1199 M HN 0.136 nan 8.290 nan 0.000 0.749 1200 L N 0.000 121.225 121.223 0.004 0.000 2.949 1200 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 1200 L CA 0.000 nan 54.840 nan 0.000 0.813 1200 L CB 0.000 nan 42.059 nan 0.000 0.961 1200 L HN 0.000 nan 8.230 nan 0.000 0.502