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_A 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 0.000 176.913 176.870 0.072 0.000 1.165 1004 L CA 0.000 54.880 54.840 0.067 0.000 0.813 1004 L CB 0.000 42.089 42.059 0.051 0.000 0.961 1005 R N 4.070 124.570 120.500 0.001 0.000 2.537 1005 R HA 0.187 4.527 4.340 -0.001 0.000 0.280 1005 R C -2.210 174.034 176.300 -0.093 0.000 1.058 1005 R CA -1.075 54.985 56.100 -0.067 0.000 1.057 1005 R CB 0.600 30.864 30.300 -0.060 0.000 0.973 1005 R HN -0.133 nan 8.270 nan 0.000 0.438 1006 P HA -0.047 nan 4.420 nan 0.000 0.256 1006 P C -0.990 176.258 177.300 -0.086 0.000 1.173 1006 P CA 0.813 63.734 63.100 -0.298 0.000 0.768 1006 P CB 0.493 31.706 31.700 -0.810 0.000 0.758 1007 E N 4.615 124.821 120.200 0.010 0.000 2.356 1007 E HA 0.361 4.711 4.350 -0.001 0.000 0.275 1007 E C -2.582 174.057 176.600 0.065 0.000 0.904 1007 E CA -2.322 54.098 56.400 0.034 0.000 0.757 1007 E CB 2.315 32.035 29.700 0.032 0.000 1.232 1007 E HN 0.345 nan 8.360 nan 0.000 0.442 1008 P HA 0.157 nan 4.420 nan 0.000 0.269 1008 P C -0.531 176.801 177.300 0.054 0.000 1.209 1008 P CA -0.020 63.116 63.100 0.060 0.000 0.776 1008 P CB 1.130 32.860 31.700 0.050 0.000 0.876 1009 R N 1.806 122.337 120.500 0.051 0.000 2.561 1009 R HA 0.352 4.692 4.340 -0.001 0.000 0.266 1009 R C -1.271 175.048 176.300 0.033 0.000 1.091 1009 R CA -1.005 55.123 56.100 0.047 0.000 0.927 1009 R CB 1.236 31.576 30.300 0.066 0.000 1.240 1009 R HN 0.318 nan 8.270 nan 0.000 0.449 1010 L N 6.762 127.999 121.223 0.024 0.000 2.385 1010 L HA 0.416 4.755 4.340 -0.001 0.000 0.281 1010 L C -0.699 176.172 176.870 0.001 0.000 1.106 1010 L CA 0.355 55.198 54.840 0.006 0.000 0.856 1010 L CB 0.173 42.238 42.059 0.009 0.000 1.186 1010 L HN 0.552 nan 8.230 nan 0.000 0.453 1011 I N 0.464 121.027 120.570 -0.010 0.000 3.074 1011 I HA 0.603 4.773 4.170 -0.001 0.000 0.310 1011 I C -0.536 175.567 176.117 -0.023 0.000 1.153 1011 I CA -0.667 60.637 61.300 0.007 0.000 0.993 1011 I CB 2.372 40.392 38.000 0.033 0.000 1.237 1011 I HN 0.264 nan 8.210 nan 0.000 0.443 1012 T N 4.649 119.220 114.554 0.028 0.000 2.756 1012 T HA 0.599 4.949 4.350 -0.001 0.000 0.290 1012 T C -0.302 174.464 174.700 0.111 0.000 0.985 1012 T CA -0.104 62.002 62.100 0.009 0.000 0.955 1012 T CB 0.474 69.312 68.868 -0.051 0.000 0.930 1012 T HN 0.304 nan 8.240 nan 0.000 0.451 1013 I N 4.059 124.664 120.570 0.058 0.000 2.342 1013 I HA 0.409 4.578 4.170 -0.001 0.000 0.291 1013 I C -0.122 176.027 176.117 0.054 0.000 1.010 1013 I CA -0.416 60.904 61.300 0.032 0.000 1.308 1013 I CB 0.962 39.001 38.000 0.064 0.000 1.400 1013 I HN 0.455 nan 8.210 nan 0.000 0.488 1014 L N 6.838 128.056 121.223 -0.007 0.000 2.325 1014 L HA 0.622 4.962 4.340 -0.001 0.000 0.281 1014 L C -1.552 175.247 176.870 -0.119 0.000 1.004 1014 L CA -0.307 54.547 54.840 0.024 0.000 0.823 1014 L CB 0.776 42.885 42.059 0.082 0.000 1.236 1014 L HN 0.354 nan 8.230 nan 0.000 0.415 1015 F N 2.975 122.959 119.950 0.057 0.000 2.467 1015 F HA 0.461 4.988 4.527 -0.001 0.000 0.336 1015 F C 0.105 175.937 175.800 0.053 0.000 1.123 1015 F CA -0.435 57.590 58.000 0.041 0.000 0.964 1015 F CB 2.300 41.328 39.000 0.046 0.000 1.136 1015 F HN 0.497 nan 8.300 nan 0.000 0.447 1016 S N 2.153 117.965 115.700 0.186 0.000 2.733 1016 S HA 0.411 4.881 4.470 -0.001 0.000 0.307 1016 S C -1.377 173.330 174.600 0.179 0.000 1.127 1016 S CA -0.811 57.438 58.200 0.082 0.000 1.097 1016 S CB 1.133 64.116 63.200 -0.362 0.000 1.003 1016 S HN 0.508 nan 8.310 nan 0.000 0.477 1017 D N 2.628 123.184 120.400 0.259 0.000 2.185 1017 D HA 0.434 5.074 4.640 -0.001 0.000 0.247 1017 D C -0.126 176.303 176.300 0.215 0.000 1.027 1017 D CA -0.742 53.374 54.000 0.195 0.000 0.861 1017 D CB 1.296 42.184 40.800 0.146 0.000 1.202 1017 D HN 0.615 nan 8.370 nan 0.000 0.453 1018 I N 2.552 123.157 120.570 0.057 0.000 2.496 1018 I HA 0.052 4.222 4.170 -0.001 0.000 0.285 1018 I C 0.449 176.632 176.117 0.110 0.000 1.080 1018 I CA -0.670 60.645 61.300 0.024 0.000 1.404 1018 I CB 1.272 39.107 38.000 -0.275 0.000 1.403 1018 I HN 0.059 nan 8.210 nan 0.000 0.539 1019 V N 5.818 125.810 119.914 0.131 0.000 2.572 1019 V HA 0.128 4.248 4.120 -0.001 0.000 0.291 1019 V C 1.137 177.285 176.094 0.090 0.000 1.039 1019 V CA 0.275 62.634 62.300 0.098 0.000 1.055 1019 V CB 0.742 32.609 31.823 0.075 0.000 0.969 1019 V HN 1.121 nan 8.190 nan 0.000 0.482 1020 G N 4.428 113.271 108.800 0.072 0.000 2.386 1020 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.295 1020 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.295 1020 G C 0.298 175.228 174.900 0.050 0.000 0.979 1020 G CA 0.725 45.851 45.100 0.044 0.000 1.193 1020 G HN 0.872 nan 8.290 nan 0.000 0.508 1021 F N 0.339 120.253 119.950 -0.060 0.000 2.416 1021 F HA 0.088 4.615 4.527 -0.001 0.000 0.296 1021 F C 2.441 178.193 175.800 -0.080 0.000 1.099 1021 F CA 1.805 59.748 58.000 -0.097 0.000 1.427 1021 F CB 0.068 39.000 39.000 -0.113 0.000 1.079 1021 F HN 0.223 nan 8.300 nan 0.000 0.536 1022 T N 0.707 115.211 114.554 -0.083 0.000 2.821 1022 T HA -0.160 4.190 4.350 -0.001 0.000 0.267 1022 T C 1.728 176.313 174.700 -0.192 0.000 1.046 1022 T CA 1.211 63.229 62.100 -0.137 0.000 1.139 1022 T CB -0.297 68.547 68.868 -0.039 0.000 0.871 1022 T HN 0.247 nan 8.240 nan 0.000 0.454 1023 R N 0.378 120.790 120.500 -0.147 0.000 2.369 1023 R HA 0.189 4.528 4.340 -0.001 0.000 0.200 1023 R C 1.617 177.797 176.300 -0.199 0.000 1.046 1023 R CA 0.651 56.672 56.100 -0.132 0.000 1.057 1023 R CB -0.275 29.977 30.300 -0.080 0.000 0.888 1023 R HN 0.442 nan 8.270 nan 0.000 0.474 1024 M N -2.152 117.240 119.600 -0.346 0.000 2.429 1024 M HA 0.082 4.562 4.480 -0.001 0.000 0.230 1024 M C 1.258 177.271 176.300 -0.479 0.000 1.469 1024 M CA 0.374 55.412 55.300 -0.438 0.000 1.097 1024 M CB 0.643 32.865 32.600 -0.631 0.000 1.490 1024 M HN -0.106 nan 8.290 nan 0.000 0.556 1025 S N 2.316 117.653 115.700 -0.606 0.000 2.641 1025 S HA -0.049 4.421 4.470 -0.001 0.000 0.239 1025 S C 1.154 175.619 174.600 -0.225 0.000 0.972 1025 S CA 1.168 59.120 58.200 -0.413 0.000 0.954 1025 S CB -0.603 62.396 63.200 -0.334 0.000 0.767 1025 S HN 0.535 nan 8.310 nan 0.000 0.539 1026 N N 0.442 119.017 118.700 -0.209 0.000 2.430 1026 N HA 0.214 4.953 4.740 -0.001 0.000 0.235 1026 N C 1.422 176.859 175.510 -0.123 0.000 1.108 1026 N CA 0.658 53.628 53.050 -0.134 0.000 0.834 1026 N CB -0.543 37.879 38.487 -0.108 0.000 1.430 1026 N HN 0.195 nan 8.380 nan 0.000 0.463 1027 A N 3.150 125.883 122.820 -0.146 0.000 1.839 1027 A HA 0.227 4.547 4.320 -0.001 0.000 0.213 1027 A C 1.446 178.960 177.584 -0.118 0.000 1.274 1027 A CA 0.864 52.830 52.037 -0.119 0.000 0.608 1027 A CB -1.374 17.552 19.000 -0.124 0.000 0.920 1027 A HN 0.385 nan 8.150 nan 0.000 0.465 1028 L N -1.952 119.184 121.223 -0.146 0.000 2.456 1028 L HA 0.206 4.546 4.340 -0.001 0.000 0.266 1028 L C -0.052 176.748 176.870 -0.117 0.000 1.258 1028 L CA -0.793 53.970 54.840 -0.128 0.000 0.823 1028 L CB -0.160 41.805 42.059 -0.156 0.000 1.100 1028 L HN 0.452 nan 8.230 nan 0.000 0.531 1029 Q N 0.421 120.167 119.800 -0.090 0.000 2.312 1029 Q HA 0.156 4.496 4.340 -0.001 0.000 0.236 1029 Q C 1.289 177.245 176.000 -0.073 0.000 0.965 1029 Q CA 0.193 55.954 55.803 -0.070 0.000 0.894 1029 Q CB 1.059 29.769 28.738 -0.047 0.000 1.225 1029 Q HN 0.902 nan 8.270 nan 0.000 0.478 1030 S N 1.317 116.983 115.700 -0.056 0.000 2.380 1030 S HA -0.310 4.160 4.470 -0.001 0.000 0.229 1030 S C 1.540 176.120 174.600 -0.033 0.000 1.050 1030 S CA 1.545 59.719 58.200 -0.043 0.000 1.100 1030 S CB -0.245 62.939 63.200 -0.026 0.000 0.984 1030 S HN 0.558 nan 8.310 nan 0.000 0.434 1031 Q N 1.355 121.140 119.800 -0.025 0.000 2.152 1031 Q HA -0.071 4.269 4.340 -0.001 0.000 0.206 1031 Q C 2.481 178.466 176.000 -0.025 0.000 0.985 1031 Q CA 1.862 57.656 55.803 -0.015 0.000 0.863 1031 Q CB -1.344 27.389 28.738 -0.009 0.000 0.904 1031 Q HN 0.771 nan 8.270 nan 0.000 0.422 1032 G N -0.175 108.597 108.800 -0.047 0.000 2.402 1032 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.216 1032 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.216 1032 G C 1.621 176.458 174.900 -0.105 0.000 1.162 1032 G CA 0.892 45.946 45.100 -0.076 0.000 0.777 1032 G HN 0.279 nan 8.290 nan 0.000 0.539 1033 V N 1.433 121.289 119.914 -0.096 0.000 2.343 1033 V HA -0.117 4.003 4.120 -0.001 0.000 0.247 1033 V C 3.259 179.382 176.094 0.048 0.000 1.051 1033 V CA 2.056 64.312 62.300 -0.073 0.000 1.036 1033 V CB -0.750 31.009 31.823 -0.106 0.000 0.654 1033 V HN 0.487 nan 8.190 nan 0.000 0.451 1034 A N -0.272 122.560 122.820 0.020 0.000 1.840 1034 A HA -0.232 4.087 4.320 -0.001 0.000 0.214 1034 A C 2.273 179.868 177.584 0.018 0.000 1.198 1034 A CA 1.736 53.790 52.037 0.029 0.000 0.608 1034 A CB -0.625 18.384 19.000 0.016 0.000 0.839 1034 A HN 0.579 nan 8.150 nan 0.000 0.443 1035 E N -0.249 119.957 120.200 0.009 0.000 2.065 1035 E HA -0.263 4.086 4.350 -0.001 0.000 0.201 1035 E C 1.972 178.598 176.600 0.044 0.000 1.016 1035 E CA 1.693 58.112 56.400 0.031 0.000 0.818 1035 E CB -0.283 29.433 29.700 0.027 0.000 0.749 1035 E HN 0.562 nan 8.360 nan 0.000 0.453 1036 L N 0.203 121.384 121.223 -0.071 0.000 1.976 1036 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 1036 L C 2.581 179.417 176.870 -0.057 0.000 1.071 1036 L CA 1.276 55.955 54.840 -0.268 0.000 0.746 1036 L CB -0.389 41.299 42.059 -0.618 0.000 0.890 1036 L HN 0.303 nan 8.230 nan 0.000 0.432 1037 L N 0.697 121.919 121.223 -0.002 0.000 1.990 1037 L HA -0.301 4.039 4.340 -0.001 0.000 0.213 1037 L C 2.298 179.193 176.870 0.041 0.000 1.072 1037 L CA 2.051 56.877 54.840 -0.023 0.000 0.755 1037 L CB -1.101 40.930 42.059 -0.048 0.000 0.889 1037 L HN 0.373 nan 8.230 nan 0.000 0.432 1038 N N -0.318 118.388 118.700 0.011 0.000 2.149 1038 N HA -0.232 4.508 4.740 -0.001 0.000 0.188 1038 N C 1.844 177.394 175.510 0.066 0.000 1.019 1038 N CA 1.563 54.602 53.050 -0.019 0.000 0.857 1038 N CB -0.193 38.290 38.487 -0.008 0.000 0.997 1038 N HN 0.565 nan 8.380 nan 0.000 0.426 1039 E N -0.278 120.037 120.200 0.191 0.000 2.051 1039 E HA -0.214 4.135 4.350 -0.001 0.000 0.192 1039 E C 1.906 178.706 176.600 0.334 0.000 0.991 1039 E CA 0.819 57.393 56.400 0.290 0.000 0.799 1039 E CB -0.153 29.852 29.700 0.509 0.000 0.748 1039 E HN 0.394 nan 8.360 nan 0.000 0.449 1040 Y N 1.391 121.923 120.300 0.387 0.000 2.030 1040 Y HA -0.263 4.287 4.550 -0.001 0.000 0.274 1040 Y C 2.006 177.954 175.900 0.079 0.000 1.153 1040 Y CA 2.014 60.322 58.100 0.347 0.000 1.115 1040 Y CB -0.554 38.112 38.460 0.344 0.000 0.969 1040 Y HN 0.012 nan 8.280 nan 0.000 0.488 1041 L N 0.176 121.361 121.223 -0.063 0.000 2.189 1041 L HA -0.218 4.121 4.340 -0.001 0.000 0.214 1041 L C 2.673 179.429 176.870 -0.191 0.000 1.097 1041 L CA 1.187 55.848 54.840 -0.299 0.000 0.764 1041 L CB -1.310 40.395 42.059 -0.591 0.000 0.900 1041 L HN 0.529 nan 8.230 nan 0.000 0.436 1042 G N -0.485 108.261 108.800 -0.091 0.000 2.414 1042 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.215 1042 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.215 1042 G C 1.498 176.376 174.900 -0.035 0.000 1.188 1042 G CA 0.305 45.394 45.100 -0.019 0.000 0.783 1042 G HN 0.248 nan 8.290 nan 0.000 0.537 1043 E N 0.071 120.226 120.200 -0.076 0.000 2.107 1043 E HA -0.014 4.336 4.350 -0.001 0.000 0.191 1043 E C 2.704 179.200 176.600 -0.173 0.000 0.982 1043 E CA 0.499 56.841 56.400 -0.098 0.000 0.809 1043 E CB -0.250 29.394 29.700 -0.094 0.000 0.756 1043 E HN 0.279 nan 8.360 nan 0.000 0.459 1044 M N 0.284 119.684 119.600 -0.333 0.000 2.077 1044 M HA -0.086 4.393 4.480 -0.001 0.000 0.261 1044 M C 2.316 178.463 176.300 -0.254 0.000 1.070 1044 M CA 1.352 56.409 55.300 -0.406 0.000 1.125 1044 M CB -1.554 30.621 32.600 -0.708 0.000 1.339 1044 M HN -0.008 nan 8.290 nan 0.000 0.409 1045 T N 0.308 114.759 114.554 -0.173 0.000 2.665 1045 T HA -0.197 4.153 4.350 -0.001 0.000 0.268 1045 T C 1.948 176.528 174.700 -0.201 0.000 1.035 1045 T CA 1.841 63.809 62.100 -0.220 0.000 1.151 1045 T CB -0.246 68.645 68.868 0.038 0.000 0.862 1045 T HN 0.348 nan 8.240 nan 0.000 0.438 1046 R N 0.791 121.277 120.500 -0.024 0.000 2.096 1046 R HA -0.144 4.195 4.340 -0.001 0.000 0.240 1046 R C 2.526 178.832 176.300 0.010 0.000 1.139 1046 R CA 1.758 57.892 56.100 0.056 0.000 0.952 1046 R CB -0.543 29.774 30.300 0.029 0.000 0.854 1046 R HN 0.378 nan 8.270 nan 0.000 0.436 1047 A N 0.671 123.456 122.820 -0.058 0.000 1.940 1047 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 1047 A C 2.299 179.863 177.584 -0.034 0.000 1.176 1047 A CA 1.841 53.852 52.037 -0.044 0.000 0.631 1047 A CB -0.834 18.121 19.000 -0.075 0.000 0.814 1047 A HN 0.416 nan 8.150 nan 0.000 0.446 1048 V N -2.699 117.134 119.914 -0.136 0.000 2.283 1048 V HA -0.118 4.002 4.120 -0.001 0.000 0.243 1048 V C 2.166 178.199 176.094 -0.101 0.000 1.039 1048 V CA 2.010 64.223 62.300 -0.145 0.000 1.016 1048 V CB -1.084 30.510 31.823 -0.382 0.000 0.650 1048 V HN 0.332 nan 8.190 nan 0.000 0.449 1049 F N 1.484 121.399 119.950 -0.059 0.000 2.126 1049 F HA -0.042 4.485 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 1.903 59.864 58.000 -0.065 0.000 1.255 1049 F CB -1.099 37.868 39.000 -0.055 0.000 0.997 1049 F HN 0.269 nan 8.300 nan 0.000 0.479 1050 E N -0.448 119.853 120.200 0.168 0.000 2.331 1050 E HA -0.164 4.185 4.350 -0.001 0.000 0.199 1050 E C 0.612 177.263 176.600 0.085 0.000 1.008 1050 E CA 0.695 57.154 56.400 0.098 0.000 0.843 1050 E CB -0.212 29.527 29.700 0.066 0.000 0.761 1050 E HN 0.371 nan 8.360 nan 0.000 0.507 1051 N N 0.840 119.603 118.700 0.105 0.000 2.458 1051 N HA 0.005 4.745 4.740 -0.001 0.000 0.274 1051 N C -0.501 175.104 175.510 0.157 0.000 1.242 1051 N CA 0.092 53.221 53.050 0.131 0.000 0.904 1051 N CB 1.039 39.626 38.487 0.166 0.000 1.206 1051 N HN 0.067 nan 8.380 nan 0.000 0.510 1052 Q N -1.726 118.134 119.800 0.099 0.000 2.315 1052 Q HA -0.176 4.163 4.340 -0.001 0.000 0.221 1052 Q C 0.712 176.694 176.000 -0.030 0.000 0.780 1052 Q CA 1.204 57.042 55.803 0.057 0.000 1.357 1052 Q CB -2.266 26.503 28.738 0.052 0.000 1.766 1052 Q HN 0.501 nan 8.270 nan 0.000 0.613 1053 G N 0.038 108.770 108.800 -0.113 0.000 2.699 1053 G HA2 0.320 4.280 3.960 -0.001 0.000 0.246 1053 G HA3 0.320 4.280 3.960 -0.001 0.000 0.246 1053 G C -0.437 174.219 174.900 -0.407 0.000 1.219 1053 G CA 0.315 44.979 45.100 -0.727 0.000 0.866 1053 G HN 0.081 nan 8.290 nan 0.000 0.572 1054 T N 0.271 114.492 114.554 -0.556 0.000 2.847 1054 T HA 0.314 4.663 4.350 -0.001 0.000 0.291 1054 T C 0.021 174.521 174.700 -0.335 0.000 0.998 1054 T CA -0.293 61.679 62.100 -0.213 0.000 0.967 1054 T CB 1.420 70.222 68.868 -0.109 0.000 0.954 1054 T HN 0.322 nan 8.240 nan 0.000 0.441 1055 V N 4.766 124.437 119.914 -0.405 0.000 2.403 1055 V HA 0.027 4.147 4.120 -0.001 0.000 0.265 1055 V C 1.668 177.577 176.094 -0.308 0.000 1.034 1055 V CA 0.043 62.027 62.300 -0.527 0.000 1.036 1055 V CB 0.469 31.865 31.823 -0.712 0.000 1.032 1055 V HN 0.907 nan 8.190 nan 0.000 0.478 1056 D N 4.817 125.038 120.400 -0.298 0.000 2.117 1056 D HA -0.077 4.563 4.640 -0.001 0.000 0.198 1056 D C 0.724 176.895 176.300 -0.214 0.000 0.982 1056 D CA 1.439 55.331 54.000 -0.180 0.000 0.828 1056 D CB 0.520 41.175 40.800 -0.241 0.000 0.967 1056 D HN 0.820 nan 8.370 nan 0.000 0.464 1057 K N -2.584 117.592 120.400 -0.373 0.000 3.040 1057 K HA 0.213 4.533 4.320 -0.001 0.000 0.300 1057 K C -1.638 174.678 176.600 -0.472 0.000 1.092 1057 K CA -0.819 55.238 56.287 -0.383 0.000 0.831 1057 K CB -0.221 32.197 32.500 -0.137 0.000 1.469 1057 K HN -0.133 nan 8.250 nan 0.000 0.365 1058 F N 0.816 120.761 119.950 -0.009 0.000 2.458 1058 F HA 0.467 4.994 4.527 -0.001 0.000 0.336 1058 F C -0.113 175.703 175.800 0.026 0.000 1.114 1058 F CA -1.109 56.889 58.000 -0.003 0.000 0.987 1058 F CB 2.311 41.306 39.000 -0.008 0.000 1.130 1058 F HN 0.156 nan 8.300 nan 0.000 0.458 1059 V N 4.015 124.060 119.914 0.219 0.000 2.204 1059 V HA 0.520 4.639 4.120 -0.001 0.000 0.264 1059 V C 0.643 176.806 176.094 0.116 0.000 1.106 1059 V CA 0.231 62.624 62.300 0.155 0.000 0.947 1059 V CB -0.221 31.699 31.823 0.161 0.000 1.164 1059 V HN 1.154 nan 8.190 nan 0.000 0.461 1060 G N 4.203 113.061 108.800 0.097 0.000 2.536 1060 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.277 1060 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.277 1060 G C 0.650 175.483 174.900 -0.112 0.000 1.155 1060 G CA 0.398 45.506 45.100 0.013 0.000 0.960 1060 G HN 0.711 nan 8.290 nan 0.000 0.544 1061 D N 1.901 122.140 120.400 -0.269 0.000 2.349 1061 D HA 0.473 5.112 4.640 -0.001 0.000 0.224 1061 D C 1.143 177.392 176.300 -0.086 0.000 1.029 1061 D CA 1.184 54.874 54.000 -0.518 0.000 0.879 1061 D CB -0.340 39.913 40.800 -0.911 0.000 0.906 1061 D HN 1.183 nan 8.370 nan 0.000 0.528 1062 A N 0.445 123.300 122.820 0.058 0.000 2.309 1062 A HA 0.531 4.851 4.320 -0.001 0.000 0.298 1062 A C -0.463 177.267 177.584 0.244 0.000 1.165 1062 A CA -0.613 51.532 52.037 0.180 0.000 0.821 1062 A CB 0.429 19.551 19.000 0.202 0.000 1.102 1062 A HN 0.089 nan 8.150 nan 0.000 0.500 1063 I N 2.000 122.691 120.570 0.201 0.000 2.412 1063 I HA 0.405 4.575 4.170 -0.001 0.000 0.296 1063 I C 0.175 176.243 176.117 -0.082 0.000 0.987 1063 I CA -0.079 61.280 61.300 0.099 0.000 1.180 1063 I CB 1.747 39.754 38.000 0.011 0.000 1.340 1063 I HN 0.725 nan 8.210 nan 0.000 0.455 1064 M N 5.911 125.344 119.600 -0.280 0.000 2.043 1064 M HA 0.759 5.238 4.480 -0.001 0.000 0.322 1064 M C -1.157 174.850 176.300 -0.489 0.000 0.962 1064 M CA -0.493 54.442 55.300 -0.608 0.000 0.927 1064 M CB 0.883 33.085 32.600 -0.663 0.000 1.466 1064 M HN 0.737 nan 8.290 nan 0.000 0.412 1065 A N 6.013 128.594 122.820 -0.398 0.000 2.324 1065 A HA 0.824 5.143 4.320 -0.001 0.000 0.330 1065 A C -1.255 176.185 177.584 -0.240 0.000 1.165 1065 A CA -0.707 51.139 52.037 -0.318 0.000 0.813 1065 A CB 0.929 19.831 19.000 -0.163 0.000 1.197 1065 A HN 0.919 nan 8.150 nan 0.000 0.484 1066 L N 1.582 122.604 121.223 -0.336 0.000 2.334 1066 L HA 0.545 4.885 4.340 -0.001 0.000 0.276 1066 L C -1.440 175.185 176.870 -0.408 0.000 1.014 1066 L CA -0.605 54.132 54.840 -0.173 0.000 0.815 1066 L CB 1.622 43.654 42.059 -0.045 0.000 1.268 1066 L HN 0.714 nan 8.230 nan 0.000 0.428 1067 Y N 0.218 120.491 120.300 -0.045 0.000 2.338 1067 Y HA 0.549 5.099 4.550 -0.000 0.000 0.333 1067 Y C 0.819 176.701 175.900 -0.029 0.000 0.968 1067 Y CA -0.463 57.612 58.100 -0.042 0.000 1.123 1067 Y CB 2.112 40.529 38.460 -0.071 0.000 1.165 1067 Y HN 0.761 nan 8.280 nan 0.000 0.452 1068 G N 1.399 110.238 108.800 0.066 0.000 2.144 1068 G HA2 0.154 4.114 3.960 -0.001 0.000 0.218 1068 G HA3 0.154 4.114 3.960 -0.001 0.000 0.218 1068 G C -0.325 174.616 174.900 0.068 0.000 0.988 1068 G CA -0.168 44.962 45.100 0.050 0.000 0.659 1068 G HN 1.270 nan 8.290 nan 0.000 0.522 1069 A N -0.446 122.423 122.820 0.082 0.000 2.540 1069 A HA 0.864 5.184 4.320 -0.001 0.000 0.297 1069 A C -1.765 175.871 177.584 0.087 0.000 1.056 1069 A CA -0.290 51.870 52.037 0.205 0.000 0.700 1069 A CB 1.623 20.872 19.000 0.416 0.000 1.280 1069 A HN 0.078 nan 8.150 nan 0.000 0.398 1070 P HA 0.047 nan 4.420 nan 0.000 0.227 1070 P C 0.130 177.355 177.300 -0.125 0.000 1.161 1070 P CA 0.794 63.708 63.100 -0.309 0.000 0.788 1070 P CB 0.350 31.523 31.700 -0.878 0.000 0.822 1071 E N 1.492 121.619 120.200 -0.122 0.000 2.217 1071 E HA 0.104 4.453 4.350 -0.001 0.000 0.279 1071 E C 0.200 176.782 176.600 -0.029 0.000 1.068 1071 E CA -0.221 56.134 56.400 -0.074 0.000 0.882 1071 E CB 0.017 29.670 29.700 -0.079 0.000 1.039 1071 E HN 0.235 nan 8.360 nan 0.000 0.418 1072 E N 3.583 123.774 120.200 -0.015 0.000 2.508 1072 E HA -0.023 4.326 4.350 -0.001 0.000 0.266 1072 E C -0.588 176.010 176.600 -0.002 0.000 1.010 1072 E CA 0.361 56.762 56.400 0.001 0.000 0.955 1072 E CB 0.469 30.170 29.700 0.000 0.000 0.946 1072 E HN 0.475 nan 8.360 nan 0.000 0.454 1073 M N 3.660 123.262 119.600 0.003 0.000 2.294 1073 M HA 0.164 4.644 4.480 -0.001 0.000 0.280 1073 M C -1.091 175.199 176.300 -0.017 0.000 1.085 1073 M CA -0.534 54.766 55.300 -0.001 0.000 0.969 1073 M CB 1.698 34.309 32.600 0.019 0.000 1.770 1073 M HN 0.675 nan 8.290 nan 0.000 0.485 1074 S N 4.360 120.044 115.700 -0.027 0.000 2.573 1074 S HA 0.111 4.580 4.470 -0.001 0.000 0.297 1074 S C -2.277 172.257 174.600 -0.110 0.000 1.280 1074 S CA -0.631 57.543 58.200 -0.044 0.000 1.061 1074 S CB 0.009 63.189 63.200 -0.033 0.000 0.812 1074 S HN 0.591 nan 8.310 nan 0.000 0.500 1075 P HA -0.213 nan 4.420 nan 0.000 0.216 1075 P C 1.876 178.764 177.300 -0.687 0.000 1.154 1075 P CA 1.961 64.899 63.100 -0.269 0.000 0.865 1075 P CB -0.200 31.445 31.700 -0.091 0.000 0.789 1076 S N -1.121 114.205 115.700 -0.623 0.000 2.368 1076 S HA -0.185 4.285 4.470 -0.001 0.000 0.225 1076 S C 1.989 176.363 174.600 -0.377 0.000 1.030 1076 S CA 1.238 59.018 58.200 -0.699 0.000 0.999 1076 S CB -1.133 62.022 63.200 -0.076 0.000 0.844 1076 S HN 0.026 nan 8.310 nan 0.000 0.459 1077 E N 1.675 121.751 120.200 -0.207 0.000 2.047 1077 E HA -0.065 4.285 4.350 -0.001 0.000 0.191 1077 E C 2.397 178.924 176.600 -0.122 0.000 0.987 1077 E CA 1.340 57.674 56.400 -0.111 0.000 0.799 1077 E CB -0.534 29.137 29.700 -0.047 0.000 0.752 1077 E HN 0.689 nan 8.360 nan 0.000 0.449 1078 Q N -0.392 119.328 119.800 -0.134 0.000 2.062 1078 Q HA -0.207 4.133 4.340 -0.001 0.000 0.209 1078 Q C 2.221 178.066 176.000 -0.257 0.000 0.996 1078 Q CA 2.005 57.761 55.803 -0.078 0.000 0.859 1078 Q CB -0.307 28.381 28.738 -0.083 0.000 0.920 1078 Q HN 0.198 nan 8.270 nan 0.000 0.415 1079 V N 0.457 120.165 119.914 -0.342 0.000 2.379 1079 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 1079 V C 2.319 178.273 176.094 -0.232 0.000 1.044 1079 V CA 1.798 63.917 62.300 -0.301 0.000 1.036 1079 V CB -0.598 31.052 31.823 -0.289 0.000 0.664 1079 V HN 0.309 nan 8.190 nan 0.000 0.453 1080 R N -0.079 120.309 120.500 -0.187 0.000 2.094 1080 R HA -0.200 4.140 4.340 -0.001 0.000 0.239 1080 R C 2.643 178.869 176.300 -0.123 0.000 1.137 1080 R CA 1.800 57.838 56.100 -0.103 0.000 0.943 1080 R CB -0.175 30.086 30.300 -0.065 0.000 0.850 1080 R HN 0.356 nan 8.270 nan 0.000 0.433 1081 R N -0.034 120.384 120.500 -0.137 0.000 2.070 1081 R HA -0.081 4.259 4.340 -0.001 0.000 0.233 1081 R C 2.262 178.329 176.300 -0.389 0.000 1.137 1081 R CA 1.469 57.511 56.100 -0.098 0.000 0.945 1081 R CB -1.014 29.380 30.300 0.156 0.000 0.845 1081 R HN 0.336 nan 8.270 nan 0.000 0.430 1082 A N 1.601 123.836 122.820 -0.975 0.000 1.865 1082 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 1082 A C 2.387 179.711 177.584 -0.432 0.000 1.191 1082 A CA 1.516 52.821 52.037 -1.221 0.000 0.623 1082 A CB -0.653 17.720 19.000 -1.045 0.000 0.826 1082 A HN 0.216 nan 8.150 nan 0.000 0.444 1083 I N -0.381 120.028 120.570 -0.267 0.000 2.226 1083 I HA -0.285 3.885 4.170 -0.001 0.000 0.245 1083 I C 2.984 179.063 176.117 -0.065 0.000 1.100 1083 I CA 1.050 62.284 61.300 -0.110 0.000 1.374 1083 I CB -0.436 37.527 38.000 -0.062 0.000 1.057 1083 I HN 0.382 nan 8.210 nan 0.000 0.413 1084 A N 0.514 123.289 122.820 -0.075 0.000 1.902 1084 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 1084 A C 2.384 179.967 177.584 -0.002 0.000 1.181 1084 A CA 2.488 54.511 52.037 -0.023 0.000 0.623 1084 A CB -1.057 17.935 19.000 -0.013 0.000 0.818 1084 A HN 0.389 nan 8.150 nan 0.000 0.443 1085 T N 0.336 114.878 114.554 -0.020 0.000 2.674 1085 T HA -0.017 4.332 4.350 -0.001 0.000 0.265 1085 T C 2.294 177.011 174.700 0.028 0.000 1.039 1085 T CA 1.744 63.856 62.100 0.020 0.000 1.150 1085 T CB -0.623 68.294 68.868 0.081 0.000 0.864 1085 T HN 0.622 nan 8.240 nan 0.000 0.427 1086 A N 2.043 124.880 122.820 0.028 0.000 1.884 1086 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 1086 A C 2.379 180.104 177.584 0.235 0.000 1.197 1086 A CA 2.018 54.143 52.037 0.146 0.000 0.637 1086 A CB -0.659 18.418 19.000 0.130 0.000 0.827 1086 A HN 0.459 nan 8.150 nan 0.000 0.450 1087 R N -1.105 119.469 120.500 0.123 0.000 2.081 1087 R HA -0.168 4.172 4.340 -0.001 0.000 0.235 1087 R C 2.592 178.958 176.300 0.110 0.000 1.131 1087 R CA 1.607 57.769 56.100 0.104 0.000 0.960 1087 R CB -0.350 29.980 30.300 0.049 0.000 0.856 1087 R HN 0.793 nan 8.270 nan 0.000 0.436 1088 Q N 0.549 120.398 119.800 0.082 0.000 2.119 1088 Q HA -0.144 4.195 4.340 -0.001 0.000 0.201 1088 Q C 2.060 178.112 176.000 0.087 0.000 0.972 1088 Q CA 1.366 57.206 55.803 0.061 0.000 0.847 1088 Q CB 0.089 28.847 28.738 0.033 0.000 0.903 1088 Q HN 0.348 nan 8.270 nan 0.000 0.433 1089 M N 0.009 119.682 119.600 0.122 0.000 2.086 1089 M HA -0.211 4.269 4.480 -0.001 0.000 0.261 1089 M C 2.168 178.738 176.300 0.450 0.000 1.067 1089 M CA 1.377 56.754 55.300 0.129 0.000 1.116 1089 M CB -0.270 32.239 32.600 -0.152 0.000 1.348 1089 M HN 0.271 nan 8.290 nan 0.000 0.407 1090 L N -0.428 121.122 121.223 0.545 0.000 2.042 1090 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 1090 L C 2.413 179.368 176.870 0.141 0.000 1.076 1090 L CA 0.998 55.991 54.840 0.255 0.000 0.749 1090 L CB -0.641 41.425 42.059 0.012 0.000 0.893 1090 L HN 0.162 nan 8.230 nan 0.000 0.432 1091 V N -0.171 119.806 119.914 0.106 0.000 2.307 1091 V HA -0.277 3.842 4.120 -0.001 0.000 0.245 1091 V C 2.742 178.857 176.094 0.035 0.000 1.045 1091 V CA 1.750 64.079 62.300 0.048 0.000 1.024 1091 V CB -0.999 30.843 31.823 0.033 0.000 0.651 1091 V HN 0.486 nan 8.190 nan 0.000 0.449 1092 A N -0.189 122.659 122.820 0.047 0.000 1.940 1092 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 1092 A C 2.175 179.749 177.584 -0.017 0.000 1.176 1092 A CA 2.147 54.182 52.037 -0.004 0.000 0.631 1092 A CB -0.580 18.407 19.000 -0.022 0.000 0.814 1092 A HN 0.447 nan 8.150 nan 0.000 0.446 1093 L N -0.359 120.927 121.223 0.105 0.000 2.141 1093 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 1093 L C 2.309 179.188 176.870 0.015 0.000 1.094 1093 L CA 2.107 57.034 54.840 0.145 0.000 0.763 1093 L CB -0.494 41.804 42.059 0.399 0.000 0.908 1093 L HN 0.458 nan 8.230 nan 0.000 0.437 1094 E N 0.250 120.459 120.200 0.016 0.000 2.058 1094 E HA -0.270 4.080 4.350 -0.001 0.000 0.194 1094 E C 2.117 178.675 176.600 -0.069 0.000 0.997 1094 E CA 1.658 58.049 56.400 -0.014 0.000 0.801 1094 E CB 0.041 29.737 29.700 -0.007 0.000 0.746 1094 E HN 0.539 nan 8.360 nan 0.000 0.450 1095 K N 0.019 120.359 120.400 -0.100 0.000 2.062 1095 K HA -0.020 4.299 4.320 -0.001 0.000 0.205 1095 K C 2.491 178.913 176.600 -0.296 0.000 1.051 1095 K CA 0.656 56.854 56.287 -0.147 0.000 0.941 1095 K CB -0.109 32.319 32.500 -0.119 0.000 0.719 1095 K HN 0.112 nan 8.250 nan 0.000 0.440 1096 L N 1.466 122.420 121.223 -0.447 0.000 2.012 1096 L HA -0.257 4.082 4.340 -0.001 0.000 0.210 1096 L C 2.051 178.230 176.870 -1.152 0.000 1.073 1096 L CA 1.185 55.384 54.840 -1.068 0.000 0.748 1096 L CB -0.517 40.775 42.059 -1.280 0.000 0.891 1096 L HN 0.270 nan 8.230 nan 0.000 0.431 1097 N N -0.484 117.947 118.700 -0.450 0.000 2.188 1097 N HA -0.218 4.521 4.740 -0.001 0.000 0.184 1097 N C 1.835 177.337 175.510 -0.013 0.000 1.018 1097 N CA 1.013 54.071 53.050 0.014 0.000 0.858 1097 N CB -0.222 38.346 38.487 0.135 0.000 0.989 1097 N HN 0.275 nan 8.380 nan 0.000 0.426 1098 Q N 0.581 120.328 119.800 -0.089 0.000 2.062 1098 Q HA -0.095 4.245 4.340 -0.001 0.000 0.209 1098 Q C 1.974 177.947 176.000 -0.044 0.000 0.996 1098 Q CA 2.210 57.983 55.803 -0.051 0.000 0.859 1098 Q CB -0.881 27.815 28.738 -0.070 0.000 0.920 1098 Q HN 0.420 nan 8.270 nan 0.000 0.415 1099 G N -1.190 107.528 108.800 -0.136 0.000 2.394 1099 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.215 1099 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.215 1099 G C 0.821 175.762 174.900 0.067 0.000 1.165 1099 G CA 0.635 45.684 45.100 -0.085 0.000 0.784 1099 G HN 0.362 nan 8.290 nan 0.000 0.535 1100 W N 0.672 122.000 121.300 0.047 0.000 2.402 1100 W HA 0.054 4.714 4.660 -0.001 0.000 0.286 1100 W C 2.555 179.093 176.519 0.033 0.000 1.221 1100 W CA 0.713 58.085 57.345 0.044 0.000 1.257 1100 W CB -0.768 28.727 29.460 0.058 0.000 1.120 1100 W HN 0.260 nan 8.180 nan 0.000 0.551 1101 Q N 1.221 121.169 119.800 0.247 0.000 2.020 1101 Q HA -0.193 4.147 4.340 -0.001 0.000 0.198 1101 Q C 1.705 177.768 176.000 0.104 0.000 0.974 1101 Q CA 1.732 57.624 55.803 0.148 0.000 0.829 1101 Q CB -0.452 28.348 28.738 0.104 0.000 0.894 1101 Q HN 0.174 nan 8.270 nan 0.000 0.433 1102 E N 0.062 120.312 120.200 0.083 0.000 2.515 1102 E HA -0.091 4.258 4.350 -0.001 0.000 0.201 1102 E C 1.514 178.157 176.600 0.070 0.000 1.071 1102 E CA 0.690 57.126 56.400 0.059 0.000 0.880 1102 E CB 0.080 29.803 29.700 0.037 0.000 0.828 1102 E HN 0.241 nan 8.360 nan 0.000 0.540 1103 R N -2.381 118.182 120.500 0.105 0.000 2.221 1103 R HA 0.282 4.622 4.340 -0.001 0.000 0.195 1103 R C 1.113 177.465 176.300 0.087 0.000 0.956 1103 R CA 0.661 56.824 56.100 0.105 0.000 1.064 1103 R CB 0.773 31.168 30.300 0.157 0.000 1.049 1103 R HN 0.160 nan 8.270 nan 0.000 0.534 1104 G N 0.153 109.010 108.800 0.095 0.000 2.175 1104 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.182 1104 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.182 1104 G C 0.540 175.468 174.900 0.045 0.000 1.003 1104 G CA -0.299 44.837 45.100 0.060 0.000 0.666 1104 G HN 0.130 nan 8.290 nan 0.000 0.506 1105 L N 0.045 121.313 121.223 0.075 0.000 2.307 1105 L HA 0.380 4.719 4.340 -0.001 0.000 0.211 1105 L C 1.390 178.249 176.870 -0.018 0.000 1.099 1105 L CA 1.284 56.116 54.840 -0.013 0.000 0.816 1105 L CB 0.226 42.229 42.059 -0.093 0.000 0.952 1105 L HN 0.478 nan 8.230 nan 0.000 0.455 1106 V N -3.818 116.152 119.914 0.094 0.000 3.159 1106 V HA 1.000 5.119 4.120 -0.001 0.000 0.308 1106 V C -0.225 175.924 176.094 0.091 0.000 1.190 1106 V CA -0.164 62.193 62.300 0.095 0.000 1.037 1106 V CB 1.274 33.220 31.823 0.205 0.000 1.060 1106 V HN 0.202 nan 8.190 nan 0.000 0.437 1112 P HA 0.189 nan 4.420 nan 0.000 0.264 1112 P C -2.695 174.640 177.300 0.059 0.000 1.193 1112 P CA -1.149 61.966 63.100 0.024 0.000 0.763 1112 P CB 0.146 31.855 31.700 0.015 0.000 0.810 1113 P HA -0.065 nan 4.420 nan 0.000 0.247 1113 P C -0.008 177.399 177.300 0.178 0.000 1.147 1113 P CA 0.288 63.475 63.100 0.146 0.000 0.964 1113 P CB -0.266 31.500 31.700 0.111 0.000 0.944 1114 V N 5.426 125.486 119.914 0.244 0.000 2.996 1114 V HA -0.233 3.886 4.120 -0.001 0.000 0.289 1114 V C 1.216 177.463 176.094 0.255 0.000 1.171 1114 V CA 1.240 63.693 62.300 0.256 0.000 1.298 1114 V CB -0.961 31.113 31.823 0.418 0.000 0.803 1114 V HN 0.488 nan 8.190 nan 0.000 0.448 1115 R N 4.507 125.108 120.500 0.167 0.000 2.832 1115 R HA 0.810 5.150 4.340 -0.001 0.000 0.271 1115 R C -0.711 175.701 176.300 0.188 0.000 0.996 1115 R CA -0.653 55.516 56.100 0.114 0.000 0.977 1115 R CB 2.217 32.537 30.300 0.034 0.000 1.168 1115 R HN 0.651 nan 8.270 nan 0.000 0.482 1116 F N -1.317 118.714 119.950 0.135 0.000 2.578 1116 F HA 0.600 5.127 4.527 -0.001 0.000 0.311 1116 F C -0.819 175.050 175.800 0.116 0.000 1.094 1116 F CA -1.404 56.681 58.000 0.141 0.000 0.923 1116 F CB 1.296 40.451 39.000 0.259 0.000 1.230 1116 F HN 0.212 nan 8.300 nan 0.000 0.450 1117 R N 2.099 122.825 120.500 0.378 0.000 2.349 1117 R HA 0.622 4.962 4.340 -0.001 0.000 0.299 1117 R C -1.315 175.260 176.300 0.458 0.000 1.027 1117 R CA -0.651 55.604 56.100 0.258 0.000 0.958 1117 R CB 1.454 31.850 30.300 0.161 0.000 1.047 1117 R HN 0.900 nan 8.270 nan 0.000 0.468 1118 C N 2.240 121.765 119.300 0.375 0.000 2.396 1118 C HA 0.736 5.195 4.460 -0.001 0.000 0.321 1118 C C 0.124 175.253 174.990 0.232 0.000 1.233 1118 C CA -0.307 58.940 59.018 0.382 0.000 1.440 1118 C CB 0.509 28.568 27.740 0.531 0.000 2.110 1118 C HN 0.957 nan 8.230 nan 0.000 0.473 1119 G N 6.142 115.082 108.800 0.232 0.000 2.487 1119 G HA2 0.688 4.648 3.960 -0.001 0.000 0.314 1119 G HA3 0.688 4.648 3.960 -0.001 0.000 0.314 1119 G C -1.058 173.968 174.900 0.209 0.000 1.267 1119 G CA -0.333 44.883 45.100 0.193 0.000 0.937 1119 G HN 0.816 nan 8.290 nan 0.000 0.481 1120 I N 1.990 122.650 120.570 0.151 0.000 2.418 1120 I HA 0.359 4.528 4.170 -0.001 0.000 0.287 1120 I C -0.606 175.615 176.117 0.173 0.000 1.008 1120 I CA -0.881 60.489 61.300 0.117 0.000 1.104 1120 I CB 2.204 40.216 38.000 0.020 0.000 1.264 1120 I HN 0.589 nan 8.210 nan 0.000 0.438 1121 H N 5.411 124.523 119.070 0.070 0.000 2.768 1121 H HA 0.501 5.056 4.556 -0.001 0.000 0.371 1121 H C -1.450 173.913 175.328 0.058 0.000 1.151 1121 H CA -0.578 55.509 56.048 0.066 0.000 1.165 1121 H CB 2.031 31.844 29.762 0.084 0.000 1.722 1121 H HN 0.583 nan 8.280 nan 0.000 0.543 1122 Q N 3.241 122.675 119.800 -0.610 0.000 2.353 1122 Q HA 0.648 4.988 4.340 -0.001 0.000 0.268 1122 Q C -1.201 174.359 176.000 -0.732 0.000 1.045 1122 Q CA -0.486 55.043 55.803 -0.457 0.000 0.811 1122 Q CB 1.788 30.430 28.738 -0.160 0.000 1.305 1122 Q HN 1.031 nan 8.270 nan 0.000 0.447 1123 G N 2.111 110.674 108.800 -0.395 0.000 2.322 1123 G HA2 0.255 4.214 3.960 -0.001 0.000 0.295 1123 G HA3 0.255 4.214 3.960 -0.001 0.000 0.295 1123 G C -1.394 173.477 174.900 -0.048 0.000 1.369 1123 G CA -0.982 44.003 45.100 -0.192 0.000 0.821 1123 G HN 0.449 nan 8.290 nan 0.000 0.536 1124 M N 0.942 120.554 119.600 0.020 0.000 2.227 1124 M HA 0.586 5.066 4.480 -0.001 0.000 0.349 1124 M C 0.481 176.809 176.300 0.046 0.000 1.443 1124 M CA -0.548 54.773 55.300 0.035 0.000 1.110 1124 M CB -0.091 32.536 32.600 0.045 0.000 1.773 1124 M HN 1.055 nan 8.290 nan 0.000 0.463 1125 A N 3.850 126.692 122.820 0.036 0.000 2.475 1125 A HA 0.719 5.039 4.320 -0.001 0.000 0.301 1125 A C -0.748 176.864 177.584 0.047 0.000 1.059 1125 A CA -0.754 51.302 52.037 0.032 0.000 0.710 1125 A CB 1.411 20.418 19.000 0.012 0.000 1.288 1125 A HN 0.486 nan 8.150 nan 0.000 0.408 1126 V N 2.971 122.926 119.914 0.069 0.000 2.352 1126 V HA 0.331 4.451 4.120 -0.001 0.000 0.253 1126 V C 0.459 176.691 176.094 0.231 0.000 1.083 1126 V CA -0.065 62.335 62.300 0.167 0.000 0.993 1126 V CB 0.135 32.115 31.823 0.263 0.000 1.111 1126 V HN 0.896 nan 8.190 nan 0.000 0.490 1127 V N 3.169 123.159 119.914 0.127 0.000 2.617 1127 V HA 1.122 5.241 4.120 -0.001 0.000 0.298 1127 V C 0.363 176.478 176.094 0.035 0.000 1.048 1127 V CA 0.464 62.772 62.300 0.013 0.000 0.964 1127 V CB 1.124 32.915 31.823 -0.053 0.000 1.004 1127 V HN 1.074 nan 8.190 nan 0.000 0.466 1128 G N 2.768 111.445 108.800 -0.205 0.000 2.352 1128 G HA2 0.221 4.181 3.960 -0.001 0.000 0.283 1128 G HA3 0.221 4.181 3.960 -0.001 0.000 0.283 1128 G C -1.360 173.491 174.900 -0.082 0.000 1.308 1128 G CA -0.886 44.217 45.100 0.005 0.000 0.892 1128 G HN 0.964 nan 8.290 nan 0.000 0.504 1129 L N 0.213 121.423 121.223 -0.021 0.000 2.380 1129 L HA 0.606 4.945 4.340 -0.001 0.000 0.273 1129 L C -0.476 176.214 176.870 -0.301 0.000 1.138 1129 L CA -0.084 54.753 54.840 -0.005 0.000 0.832 1129 L CB 0.445 42.522 42.059 0.030 0.000 1.124 1129 L HN 0.381 nan 8.230 nan 0.000 0.454 1130 F N 0.735 120.675 119.950 -0.017 0.000 2.593 1130 F HA 0.814 5.341 4.527 -0.001 0.000 0.320 1130 F C 0.713 176.510 175.800 -0.004 0.000 1.060 1130 F CA -0.115 57.872 58.000 -0.022 0.000 0.940 1130 F CB 2.085 41.057 39.000 -0.048 0.000 1.268 1130 F HN 0.628 nan 8.300 nan 0.000 0.475 1131 G N 0.718 109.629 108.800 0.185 0.000 2.466 1131 G HA2 0.168 4.128 3.960 -0.001 0.000 0.316 1131 G HA3 0.168 4.128 3.960 -0.001 0.000 0.316 1131 G C -0.862 174.073 174.900 0.059 0.000 1.270 1131 G CA -0.656 44.509 45.100 0.108 0.000 0.982 1131 G HN 1.117 nan 8.290 nan 0.000 0.506 1132 S N -0.736 114.991 115.700 0.045 0.000 2.669 1132 S HA 0.536 5.005 4.470 -0.001 0.000 0.270 1132 S C 1.125 175.737 174.600 0.021 0.000 1.225 1132 S CA 0.642 58.859 58.200 0.028 0.000 0.991 1132 S CB 1.855 65.071 63.200 0.026 0.000 0.987 1132 S HN 0.948 nan 8.310 nan 0.000 0.552 1133 Q N 0.020 119.827 119.800 0.012 0.000 2.364 1133 Q HA -0.086 4.254 4.340 -0.001 0.000 0.207 1133 Q C 1.223 177.231 176.000 0.014 0.000 0.970 1133 Q CA 1.102 56.910 55.803 0.009 0.000 0.888 1133 Q CB -0.179 28.560 28.738 0.003 0.000 0.951 1133 Q HN 0.769 nan 8.270 nan 0.000 0.469 1134 E N 0.628 120.837 120.200 0.016 0.000 2.347 1134 E HA -0.094 4.255 4.350 -0.001 0.000 0.196 1134 E C 0.139 176.753 176.600 0.024 0.000 1.008 1134 E CA 0.480 56.891 56.400 0.018 0.000 0.852 1134 E CB 0.278 29.989 29.700 0.018 0.000 0.783 1134 E HN 0.003 nan 8.360 nan 0.000 0.505 1135 R N -0.141 120.376 120.500 0.029 0.000 3.119 1135 R HA 0.146 4.485 4.340 -0.001 0.000 0.294 1135 R C -1.897 174.432 176.300 0.048 0.000 1.267 1135 R CA -0.106 56.016 56.100 0.037 0.000 1.078 1135 R CB -0.018 30.305 30.300 0.038 0.000 1.320 1135 R HN -0.238 nan 8.270 nan 0.000 0.380 1136 S N 2.866 118.597 115.700 0.052 0.000 2.503 1136 S HA 0.665 5.135 4.470 -0.001 0.000 0.301 1136 S C -1.381 173.273 174.600 0.089 0.000 1.087 1136 S CA -0.771 57.470 58.200 0.069 0.000 1.042 1136 S CB 1.490 64.719 63.200 0.048 0.000 1.043 1136 S HN 0.496 nan 8.310 nan 0.000 0.489 1137 D N 1.552 122.025 120.400 0.121 0.000 2.757 1137 D HA 0.249 4.889 4.640 -0.001 0.000 0.249 1137 D C -1.072 175.340 176.300 0.187 0.000 1.168 1137 D CA -0.395 53.684 54.000 0.132 0.000 0.870 1137 D CB 1.470 42.325 40.800 0.091 0.000 1.411 1137 D HN 0.406 nan 8.370 nan 0.000 0.525 1138 F N 2.470 122.462 119.950 0.069 0.000 2.533 1138 F HA 0.292 4.819 4.527 -0.001 0.000 0.378 1138 F C 0.362 176.215 175.800 0.089 0.000 1.070 1138 F CA 0.653 58.707 58.000 0.090 0.000 1.172 1138 F CB 0.582 39.599 39.000 0.028 0.000 1.085 1138 F HN 0.146 nan 8.300 nan 0.000 0.552 1139 T N 4.130 118.389 114.554 -0.492 0.000 2.731 1139 T HA 0.779 5.129 4.350 -0.001 0.000 0.300 1139 T C -1.622 172.785 174.700 -0.488 0.000 1.283 1139 T CA -0.357 61.480 62.100 -0.437 0.000 1.005 1139 T CB 1.059 69.781 68.868 -0.243 0.000 1.420 1139 T HN 0.864 nan 8.240 nan 0.000 0.503 1140 A N 1.628 124.227 122.820 -0.369 0.000 2.318 1140 A HA 0.805 5.125 4.320 -0.001 0.000 0.324 1140 A C -1.228 176.168 177.584 -0.313 0.000 1.170 1140 A CA -0.497 51.381 52.037 -0.265 0.000 0.810 1140 A CB 0.395 19.303 19.000 -0.154 0.000 1.198 1140 A HN 0.604 nan 8.150 nan 0.000 0.484 1141 I N 1.029 121.400 120.570 -0.332 0.000 2.569 1141 I HA 0.830 4.999 4.170 -0.001 0.000 0.296 1141 I C 0.555 176.603 176.117 -0.115 0.000 1.028 1141 I CA 0.338 61.440 61.300 -0.329 0.000 1.082 1141 I CB 1.966 39.605 38.000 -0.602 0.000 1.264 1141 I HN 1.288 nan 8.210 nan 0.000 0.429 1142 G N 5.599 114.359 108.800 -0.068 0.000 2.362 1142 G HA2 0.058 4.018 3.960 -0.001 0.000 0.656 1142 G HA3 0.058 4.018 3.960 -0.001 0.000 0.656 1142 G C -2.591 172.324 174.900 0.024 0.000 1.376 1142 G CA -0.552 44.545 45.100 -0.006 0.000 0.971 1142 G HN 0.384 nan 8.290 nan 0.000 0.636 1143 P HA -0.133 nan 4.420 nan 0.000 0.217 1143 P C 1.888 179.242 177.300 0.089 0.000 1.148 1143 P CA 1.966 65.089 63.100 0.038 0.000 0.828 1143 P CB -0.038 31.682 31.700 0.033 0.000 0.783 1144 S N 0.106 115.905 115.700 0.166 0.000 2.368 1144 S HA -0.139 4.330 4.470 -0.001 0.000 0.226 1144 S C 2.139 176.956 174.600 0.361 0.000 1.044 1144 S CA 1.827 60.245 58.200 0.362 0.000 1.062 1144 S CB -1.269 62.052 63.200 0.201 0.000 0.931 1144 S HN 0.022 nan 8.310 nan 0.000 0.440 1145 V N 2.861 122.900 119.914 0.207 0.000 2.261 1145 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 1145 V C 2.438 178.670 176.094 0.231 0.000 1.047 1145 V CA 1.852 64.314 62.300 0.270 0.000 1.015 1145 V CB -0.944 30.989 31.823 0.183 0.000 0.642 1145 V HN 0.457 nan 8.190 nan 0.000 0.446 1146 N N 0.609 119.354 118.700 0.075 0.000 2.049 1146 N HA -0.217 4.523 4.740 -0.001 0.000 0.198 1146 N C 1.729 177.204 175.510 -0.059 0.000 1.030 1146 N CA 2.163 55.191 53.050 -0.036 0.000 0.870 1146 N CB -0.309 38.155 38.487 -0.038 0.000 1.045 1146 N HN 0.349 nan 8.380 nan 0.000 0.434 1147 I N 1.249 121.791 120.570 -0.047 0.000 2.087 1147 I HA -0.278 3.892 4.170 -0.001 0.000 0.240 1147 I C 2.502 178.597 176.117 -0.036 0.000 1.054 1147 I CA 1.458 62.666 61.300 -0.154 0.000 1.311 1147 I CB -1.878 35.782 38.000 -0.567 0.000 1.024 1147 I HN 0.131 nan 8.210 nan 0.000 0.402 1148 A N 0.987 123.905 122.820 0.164 0.000 1.892 1148 A HA -0.198 4.121 4.320 -0.001 0.000 0.218 1148 A C 2.595 180.297 177.584 0.196 0.000 1.188 1148 A CA 2.732 54.965 52.037 0.326 0.000 0.631 1148 A CB -0.991 18.348 19.000 0.565 0.000 0.822 1148 A HN 0.483 nan 8.150 nan 0.000 0.447 1149 A N -0.763 121.950 122.820 -0.178 0.000 1.877 1149 A HA -0.160 4.160 4.320 -0.001 0.000 0.216 1149 A C 2.202 179.605 177.584 -0.302 0.000 1.186 1149 A CA 1.610 53.187 52.037 -0.766 0.000 0.620 1149 A CB -0.442 17.869 19.000 -1.148 0.000 0.822 1149 A HN 0.403 nan 8.150 nan 0.000 0.443 1150 R N -0.199 120.189 120.500 -0.186 0.000 2.092 1150 R HA -0.007 4.333 4.340 -0.001 0.000 0.231 1150 R C 2.074 178.339 176.300 -0.058 0.000 1.119 1150 R CA 1.106 57.140 56.100 -0.110 0.000 0.970 1150 R CB -1.162 29.082 30.300 -0.092 0.000 0.864 1150 R HN 0.612 nan 8.270 nan 0.000 0.440 1151 L N 1.055 122.259 121.223 -0.032 0.000 2.017 1151 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 1151 L C 2.856 179.747 176.870 0.035 0.000 1.073 1151 L CA 1.464 56.309 54.840 0.008 0.000 0.745 1151 L CB -0.700 41.384 42.059 0.042 0.000 0.894 1151 L HN 0.196 nan 8.230 nan 0.000 0.432 1152 Q N 1.497 121.332 119.800 0.057 0.000 2.045 1152 Q HA -0.278 4.061 4.340 -0.001 0.000 0.206 1152 Q C 1.847 177.882 176.000 0.059 0.000 0.991 1152 Q CA 2.618 58.481 55.803 0.099 0.000 0.851 1152 Q CB -0.251 28.566 28.738 0.133 0.000 0.911 1152 Q HN 0.785 nan 8.270 nan 0.000 0.418 1153 E N -0.829 119.371 120.200 0.001 0.000 2.358 1153 E HA 0.025 4.374 4.350 -0.001 0.000 0.195 1153 E C 1.740 178.343 176.600 0.004 0.000 1.010 1153 E CA 0.747 57.147 56.400 -0.000 0.000 0.856 1153 E CB -0.159 29.519 29.700 -0.036 0.000 0.795 1153 E HN 0.368 nan 8.360 nan 0.000 0.504 1154 A N 1.464 124.285 122.820 0.001 0.000 1.975 1154 A HA -0.008 4.311 4.320 -0.001 0.000 0.215 1154 A C 1.717 179.308 177.584 0.011 0.000 1.170 1154 A CA 1.004 53.041 52.037 0.001 0.000 0.656 1154 A CB -0.266 18.730 19.000 -0.006 0.000 0.821 1154 A HN 0.282 nan 8.150 nan 0.000 0.449 1155 T N 0.116 114.683 114.554 0.022 0.000 2.860 1155 T HA 0.498 4.848 4.350 -0.001 0.000 0.299 1155 T C 0.418 175.130 174.700 0.021 0.000 1.045 1155 T CA -0.061 62.052 62.100 0.023 0.000 1.071 1155 T CB 0.489 69.379 68.868 0.036 0.000 0.985 1155 T HN 0.625 nan 8.240 nan 0.000 0.537 1156 A N 4.869 127.694 122.820 0.008 0.000 2.346 1156 A HA 0.541 4.861 4.320 -0.001 0.000 0.252 1156 A C -2.277 175.302 177.584 -0.009 0.000 1.089 1156 A CA -1.327 50.710 52.037 0.000 0.000 0.797 1156 A CB -0.573 18.423 19.000 -0.008 0.000 1.047 1156 A HN 0.694 nan 8.150 nan 0.000 0.494 1157 P HA 0.019 nan 4.420 nan 0.000 0.266 1157 P C -0.172 177.063 177.300 -0.108 0.000 1.193 1157 P CA 0.532 63.611 63.100 -0.035 0.000 0.770 1157 P CB 0.002 31.693 31.700 -0.014 0.000 0.836 1158 N N -1.370 117.186 118.700 -0.241 0.000 2.710 1158 N HA -0.200 4.539 4.740 -0.001 0.000 0.249 1158 N C -0.588 174.775 175.510 -0.244 0.000 1.059 1158 N CA 0.400 53.216 53.050 -0.390 0.000 0.720 1158 N CB -0.838 37.499 38.487 -0.249 0.000 0.983 1158 N HN 0.311 nan 8.380 nan 0.000 0.544 1159 S N 0.398 115.996 115.700 -0.169 0.000 2.594 1159 S HA 0.613 5.082 4.470 -0.001 0.000 0.296 1159 S C -0.513 174.082 174.600 -0.009 0.000 1.124 1159 S CA -0.755 57.404 58.200 -0.069 0.000 1.011 1159 S CB 1.056 64.236 63.200 -0.033 0.000 1.016 1159 S HN 0.245 nan 8.310 nan 0.000 0.485 1160 I N 5.184 125.766 120.570 0.020 0.000 2.291 1160 I HA 0.349 4.519 4.170 -0.001 0.000 0.290 1160 I C 0.142 176.293 176.117 0.057 0.000 1.050 1160 I CA -0.071 61.276 61.300 0.080 0.000 1.245 1160 I CB 1.077 39.127 38.000 0.083 0.000 1.405 1160 I HN 0.552 nan 8.210 nan 0.000 0.478 1161 M N 8.801 128.442 119.600 0.069 0.000 2.088 1161 M HA 0.483 4.962 4.480 -0.001 0.000 0.346 1161 M C -0.661 175.674 176.300 0.059 0.000 1.111 1161 M CA -0.641 54.687 55.300 0.046 0.000 1.017 1161 M CB 0.912 33.534 32.600 0.036 0.000 1.568 1161 M HN 0.471 nan 8.290 nan 0.000 0.445 1162 V N 2.404 122.345 119.914 0.045 0.000 2.994 1162 V HA 0.815 4.934 4.120 -0.001 0.000 0.318 1162 V C 0.020 176.148 176.094 0.057 0.000 1.085 1162 V CA -0.654 61.686 62.300 0.066 0.000 0.998 1162 V CB 1.476 33.333 31.823 0.057 0.000 1.063 1162 V HN 0.920 nan 8.190 nan 0.000 0.447 1163 S N 2.011 117.784 115.700 0.121 0.000 2.645 1163 S HA 0.631 5.101 4.470 -0.001 0.000 0.266 1163 S C 1.406 176.053 174.600 0.079 0.000 1.258 1163 S CA -0.020 58.251 58.200 0.119 0.000 0.990 1163 S CB 1.123 64.562 63.200 0.398 0.000 0.967 1163 S HN 1.850 nan 8.310 nan 0.000 0.556 1164 A N 1.349 124.185 122.820 0.027 0.000 1.892 1164 A HA -0.121 4.199 4.320 -0.001 0.000 0.218 1164 A C 2.260 179.868 177.584 0.040 0.000 1.188 1164 A CA 1.813 53.844 52.037 -0.011 0.000 0.631 1164 A CB -0.975 18.005 19.000 -0.034 0.000 0.822 1164 A HN 0.781 nan 8.150 nan 0.000 0.447 1165 M N -0.374 119.295 119.600 0.116 0.000 2.108 1165 M HA -0.153 4.326 4.480 -0.001 0.000 0.257 1165 M C 2.167 178.576 176.300 0.180 0.000 1.071 1165 M CA 1.679 57.055 55.300 0.126 0.000 1.093 1165 M CB -1.161 31.513 32.600 0.123 0.000 1.345 1165 M HN 0.266 nan 8.290 nan 0.000 0.403 1166 V N -0.356 119.664 119.914 0.177 0.000 2.346 1166 V HA -0.159 3.960 4.120 -0.001 0.000 0.244 1166 V C 2.564 178.776 176.094 0.197 0.000 1.037 1166 V CA 1.499 63.929 62.300 0.217 0.000 1.029 1166 V CB -1.383 30.508 31.823 0.114 0.000 0.663 1166 V HN 0.513 nan 8.190 nan 0.000 0.454 1167 A N 1.043 123.911 122.820 0.081 0.000 1.927 1167 A HA -0.371 3.948 4.320 -0.001 0.000 0.220 1167 A C 2.182 179.750 177.584 -0.027 0.000 1.185 1167 A CA 2.469 54.519 52.037 0.023 0.000 0.639 1167 A CB -0.739 18.251 19.000 -0.016 0.000 0.820 1167 A HN 0.808 nan 8.150 nan 0.000 0.451 1168 Q N -2.130 117.601 119.800 -0.115 0.000 2.376 1168 Q HA -0.198 4.142 4.340 -0.001 0.000 0.211 1168 Q C 1.409 177.184 176.000 -0.376 0.000 0.986 1168 Q CA 1.986 57.625 55.803 -0.273 0.000 0.886 1168 Q CB -0.631 27.859 28.738 -0.414 0.000 0.927 1168 Q HN 0.799 nan 8.270 nan 0.000 0.457 1169 Y N -0.108 120.182 120.300 -0.017 0.000 2.497 1169 Y HA 0.244 4.794 4.550 0.000 0.000 0.265 1169 Y C 0.848 176.736 175.900 -0.019 0.000 1.111 1169 Y CA -0.311 57.778 58.100 -0.019 0.000 1.288 1169 Y CB 0.990 39.434 38.460 -0.026 0.000 1.082 1169 Y HN 0.032 nan 8.280 nan 0.000 0.536 1170 V N 4.255 124.226 119.914 0.095 0.000 2.407 1170 V HA 0.342 4.461 4.120 -0.001 0.000 0.278 1170 V C -2.238 173.866 176.094 0.016 0.000 1.037 1170 V CA -2.867 59.464 62.300 0.052 0.000 0.900 1170 V CB 1.138 32.984 31.823 0.039 0.000 0.983 1170 V HN -0.072 nan 8.190 nan 0.000 0.459 1171 P HA -0.007 nan 4.420 nan 0.000 0.264 1171 P C 0.421 177.718 177.300 -0.004 0.000 1.183 1171 P CA 0.295 63.396 63.100 0.001 0.000 0.763 1171 P CB 0.657 32.361 31.700 0.005 0.000 0.807 1172 D N 2.821 123.215 120.400 -0.011 0.000 2.203 1172 D HA -0.208 4.431 4.640 -0.001 0.000 0.199 1172 D C 1.457 177.753 176.300 -0.008 0.000 0.997 1172 D CA 1.347 55.339 54.000 -0.013 0.000 0.863 1172 D CB 0.112 40.903 40.800 -0.014 0.000 0.928 1172 D HN 0.450 nan 8.370 nan 0.000 0.458 1173 E N 0.610 120.807 120.200 -0.005 0.000 2.160 1173 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 1173 E C 1.674 178.273 176.600 -0.002 0.000 0.991 1173 E CA 0.895 57.294 56.400 -0.003 0.000 0.810 1173 E CB -0.662 29.037 29.700 -0.001 0.000 0.742 1173 E HN 0.504 nan 8.360 nan 0.000 0.466 1174 E N 0.244 120.443 120.200 -0.001 0.000 2.442 1174 E HA 0.151 4.501 4.350 -0.001 0.000 0.195 1174 E C 0.374 176.973 176.600 -0.001 0.000 1.030 1174 E CA -0.166 56.234 56.400 0.001 0.000 0.869 1174 E CB 0.225 29.928 29.700 0.005 0.000 0.857 1174 E HN 0.220 nan 8.360 nan 0.000 0.505 1175 I N 2.156 122.723 120.570 -0.005 0.000 2.260 1175 I HA 0.033 4.203 4.170 -0.001 0.000 0.297 1175 I C 1.205 177.316 176.117 -0.011 0.000 1.143 1175 I CA -0.154 61.140 61.300 -0.010 0.000 1.271 1175 I CB 0.423 38.413 38.000 -0.017 0.000 1.461 1175 I HN 0.096 nan 8.210 nan 0.000 0.530 1176 I N 4.945 125.509 120.570 -0.009 0.000 2.145 1176 I HA -0.268 3.902 4.170 -0.001 0.000 0.244 1176 I C 0.684 176.795 176.117 -0.010 0.000 1.075 1176 I CA 1.612 62.907 61.300 -0.009 0.000 1.332 1176 I CB -0.330 37.665 38.000 -0.009 0.000 1.033 1176 I HN 0.595 nan 8.210 nan 0.000 0.410 1177 K N 0.031 120.422 120.400 -0.015 0.000 2.582 1177 K HA 0.435 4.754 4.320 -0.001 0.000 0.259 1177 K C -0.960 175.621 176.600 -0.032 0.000 0.973 1177 K CA -0.645 55.632 56.287 -0.017 0.000 0.880 1177 K CB 1.080 33.574 32.500 -0.010 0.000 1.310 1177 K HN -0.111 nan 8.250 nan 0.000 0.443 1178 R N 1.711 122.185 120.500 -0.043 0.000 2.546 1178 R HA 0.545 4.885 4.340 -0.001 0.000 0.266 1178 R C -0.817 175.434 176.300 -0.081 0.000 1.086 1178 R CA -0.808 55.240 56.100 -0.087 0.000 1.160 1178 R CB 1.051 31.289 30.300 -0.103 0.000 1.138 1178 R HN 0.938 nan 8.270 nan 0.000 0.567 1179 E N 1.025 121.128 120.200 -0.161 0.000 2.972 1179 E HA 0.023 4.372 4.350 -0.001 0.000 0.311 1179 E C -1.628 174.880 176.600 -0.153 0.000 1.132 1179 E CA -0.392 55.964 56.400 -0.074 0.000 0.912 1179 E CB 0.375 30.075 29.700 0.000 0.000 1.174 1179 E HN 0.270 nan 8.360 nan 0.000 0.462 1180 F N 3.156 123.104 119.950 -0.003 0.000 2.389 1180 F HA 0.500 5.027 4.527 -0.000 0.000 0.337 1180 F C 0.339 176.134 175.800 -0.009 0.000 1.112 1180 F CA -0.023 57.973 58.000 -0.006 0.000 1.192 1180 F CB 0.752 39.748 39.000 -0.007 0.000 1.185 1180 F HN 0.269 nan 8.300 nan 0.000 0.552 1181 L N 2.273 123.577 121.223 0.135 0.000 2.431 1181 L HA 0.326 4.666 4.340 -0.001 0.000 0.266 1181 L C -0.445 176.461 176.870 0.060 0.000 0.978 1181 L CA -1.050 53.834 54.840 0.073 0.000 0.822 1181 L CB 2.020 44.094 42.059 0.025 0.000 1.310 1181 L HN 0.439 nan 8.230 nan 0.000 0.409 1182 E N 4.478 124.703 120.200 0.043 0.000 2.081 1182 E HA 0.191 4.540 4.350 -0.001 0.000 0.270 1182 E C -0.733 175.871 176.600 0.007 0.000 1.180 1182 E CA 0.102 56.517 56.400 0.025 0.000 0.926 1182 E CB 0.425 30.134 29.700 0.015 0.000 1.035 1182 E HN 0.359 nan 8.360 nan 0.000 0.418 1183 L N 3.654 124.876 121.223 -0.001 0.000 2.265 1183 L HA 0.230 4.570 4.340 -0.001 0.000 0.288 1183 L C 0.878 177.732 176.870 -0.027 0.000 1.058 1183 L CA -0.597 54.230 54.840 -0.022 0.000 0.809 1183 L CB 0.771 42.806 42.059 -0.040 0.000 1.179 1183 L HN 0.130 nan 8.230 nan 0.000 0.429 1184 K N 2.251 122.632 120.400 -0.031 0.000 2.550 1184 K HA 0.023 4.343 4.320 -0.001 0.000 0.280 1184 K C 1.156 177.734 176.600 -0.037 0.000 0.987 1184 K CA 0.905 57.173 56.287 -0.032 0.000 1.048 1184 K CB 0.155 32.633 32.500 -0.037 0.000 0.879 1184 K HN 0.951 nan 8.250 nan 0.000 0.491 1185 G N 1.963 110.746 108.800 -0.028 0.000 2.184 1185 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.264 1185 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.264 1185 G C 0.042 174.929 174.900 -0.023 0.000 0.975 1185 G CA -0.082 45.002 45.100 -0.027 0.000 0.642 1185 G HN 0.471 nan 8.290 nan 0.000 0.536 1186 I N 1.592 122.149 120.570 -0.022 0.000 2.388 1186 I HA 0.279 4.449 4.170 -0.001 0.000 0.281 1186 I C 0.521 176.634 176.117 -0.005 0.000 1.046 1186 I CA -1.378 59.912 61.300 -0.017 0.000 1.187 1186 I CB 0.885 38.870 38.000 -0.026 0.000 1.351 1186 I HN -0.040 nan 8.210 nan 0.000 0.472 1187 D N 4.787 125.186 120.400 -0.002 0.000 2.387 1187 D HA -0.019 4.621 4.640 -0.001 0.000 0.257 1187 D C 0.024 176.326 176.300 0.005 0.000 1.198 1187 D CA 1.034 55.035 54.000 0.001 0.000 0.945 1187 D CB 0.222 41.023 40.800 0.001 0.000 0.907 1187 D HN 0.559 nan 8.370 nan 0.000 0.518 1188 E N -1.036 119.170 120.200 0.011 0.000 2.381 1188 E HA 0.248 4.597 4.350 -0.001 0.000 0.286 1188 E C -2.639 173.989 176.600 0.047 0.000 0.960 1188 E CA -1.854 54.559 56.400 0.023 0.000 0.793 1188 E CB 1.899 31.617 29.700 0.030 0.000 1.225 1188 E HN -0.113 nan 8.360 nan 0.000 0.420 1189 P HA 0.007 nan 4.420 nan 0.000 0.266 1189 P C -0.867 176.581 177.300 0.247 0.000 1.215 1189 P CA -0.027 63.157 63.100 0.141 0.000 0.763 1189 P CB 0.398 32.171 31.700 0.121 0.000 0.806 1190 V N 5.290 125.288 119.914 0.140 0.000 2.498 1190 V HA 0.170 4.289 4.120 -0.001 0.000 0.279 1190 V C 0.603 176.679 176.094 -0.030 0.000 1.048 1190 V CA -0.439 61.897 62.300 0.059 0.000 0.967 1190 V CB 0.993 32.789 31.823 -0.044 0.000 0.988 1190 V HN 0.505 nan 8.190 nan 0.000 0.473 1191 M N 6.526 126.007 119.600 -0.198 0.000 2.266 1191 M HA 0.246 4.726 4.480 -0.001 0.000 0.340 1191 M C 0.305 176.423 176.300 -0.302 0.000 1.486 1191 M CA -0.004 54.923 55.300 -0.620 0.000 1.209 1191 M CB -0.043 32.134 32.600 -0.706 0.000 1.714 1191 M HN 0.871 nan 8.290 nan 0.000 0.459 1192 T N 2.325 116.732 114.554 -0.246 0.000 2.875 1192 T HA 0.697 5.047 4.350 -0.001 0.000 0.284 1192 T C -0.573 174.055 174.700 -0.120 0.000 0.995 1192 T CA -0.823 61.202 62.100 -0.124 0.000 1.060 1192 T CB 0.682 69.507 68.868 -0.072 0.000 0.967 1192 T HN 0.732 nan 8.240 nan 0.000 0.476 1193 C N 3.942 123.202 119.300 -0.066 0.000 2.534 1193 C HA 0.537 4.997 4.460 -0.001 0.000 0.309 1193 C C 0.562 175.540 174.990 -0.020 0.000 1.072 1193 C CA -1.250 57.737 59.018 -0.052 0.000 1.441 1193 C CB -0.349 27.361 27.740 -0.050 0.000 1.906 1193 C HN 0.993 nan 8.230 nan 0.000 0.429 1194 V N 5.197 125.101 119.914 -0.016 0.000 2.485 1194 V HA 0.441 4.560 4.120 -0.001 0.000 0.287 1194 V C 0.149 176.241 176.094 -0.003 0.000 1.022 1194 V CA 0.411 62.710 62.300 -0.002 0.000 1.067 1194 V CB -0.301 31.519 31.823 -0.004 0.000 0.967 1194 V HN 0.703 nan 8.190 nan 0.000 0.479 1195 I N 3.474 124.047 120.570 0.006 0.000 2.783 1195 I HA 0.495 4.665 4.170 -0.001 0.000 0.312 1195 I C 0.471 176.590 176.117 0.003 0.000 0.988 1195 I CA -0.671 60.632 61.300 0.005 0.000 1.182 1195 I CB 0.645 38.652 38.000 0.012 0.000 1.368 1195 I HN 0.643 nan 8.210 nan 0.000 0.511 1196 N N 4.629 123.330 118.700 0.001 0.000 2.359 1196 N HA 0.041 4.780 4.740 -0.001 0.000 0.261 1196 N C -1.583 173.928 175.510 0.002 0.000 1.267 1196 N CA -1.074 51.975 53.050 -0.001 0.000 0.864 1196 N CB 0.839 39.326 38.487 -0.000 0.000 1.063 1196 N HN 0.533 nan 8.380 nan 0.000 0.474 1197 P HA -0.062 nan 4.420 nan 0.000 0.226 1197 P C 0.065 177.369 177.300 0.006 0.000 1.153 1197 P CA 1.009 64.106 63.100 -0.004 0.000 0.777 1197 P CB 0.644 32.324 31.700 -0.034 0.000 0.794 1198 N N -0.522 118.179 118.700 0.003 0.000 2.272 1198 N HA 0.115 4.855 4.740 -0.001 0.000 0.195 1198 N C 1.118 176.633 175.510 0.009 0.000 1.048 1198 N CA 0.873 53.926 53.050 0.006 0.000 0.912 1198 N CB -0.081 38.407 38.487 0.001 0.000 1.096 1198 N HN -0.066 nan 8.380 nan 0.000 0.471 1199 M N -0.227 119.377 119.600 0.006 0.000 5.964 1199 M HA 0.300 4.780 4.480 -0.001 0.000 0.699 1199 M C -1.617 174.686 176.300 0.005 0.000 2.496 1199 M CA 0.204 55.508 55.300 0.007 0.000 0.160 1199 M CB -0.689 31.915 32.600 0.007 0.000 2.451 1199 M HN 0.103 nan 8.290 nan 0.000 0.745 1200 L N 0.000 121.225 121.223 0.004 0.000 2.949 1200 L HA 0.000 4.340 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