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 2bw7_1_D DATA FIRST_RESID 1005 DATA SEQUENCE RPEPRLITIL FSDIVGFTRM SNALQSQGVA ELLNEYLGEM TRAVFENQGT DATA SEQUENCE VDKFVGDAIM ALYGAPEEMS PSEQVRRAIA TARQMLVALE KLNQGWQERG DATA SEQUENCE LVGXXEVPPV RFRCGIHQGM AVVGLFGSQE RSDFTAIGPS VNIAARLQEA DATA SEQUENCE TAPNSIMVSA MVAQYVPDEE IIKREFLELK GIDEPVMTCV INPNM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1005 R HA 0.000 nan 4.340 nan 0.000 0.208 1005 R C 0.000 176.233 176.300 -0.112 0.000 0.893 1005 R CA 0.000 56.040 56.100 -0.100 0.000 0.921 1005 R CB 0.000 30.253 30.300 -0.079 0.000 0.687 1006 P HA -0.004 nan 4.420 nan 0.000 0.261 1006 P C -1.177 176.094 177.300 -0.048 0.000 1.183 1006 P CA 0.337 63.315 63.100 -0.204 0.000 0.761 1006 P CB 0.500 31.872 31.700 -0.547 0.000 0.785 1007 E N 4.763 124.974 120.200 0.019 0.000 2.277 1007 E HA 0.547 4.897 4.350 -0.001 0.000 0.266 1007 E C -2.857 173.776 176.600 0.056 0.000 0.901 1007 E CA -2.677 53.743 56.400 0.034 0.000 0.782 1007 E CB 2.294 32.013 29.700 0.032 0.000 1.228 1007 E HN 0.163 nan 8.360 nan 0.000 0.424 1008 P HA 0.231 nan 4.420 nan 0.000 0.285 1008 P C -1.069 176.256 177.300 0.042 0.000 1.259 1008 P CA -0.385 62.745 63.100 0.049 0.000 0.794 1008 P CB 0.889 32.616 31.700 0.044 0.000 0.940 1009 R N 1.694 122.219 120.500 0.041 0.000 2.712 1009 R HA 0.530 4.870 4.340 -0.001 0.000 0.272 1009 R C -1.582 174.736 176.300 0.031 0.000 1.032 1009 R CA -1.227 54.895 56.100 0.037 0.000 0.874 1009 R CB 0.471 30.797 30.300 0.043 0.000 1.256 1009 R HN 0.234 nan 8.270 nan 0.000 0.468 1010 L N 3.377 124.616 121.223 0.027 0.000 2.315 1010 L HA 0.490 4.829 4.340 -0.001 0.000 0.283 1010 L C -0.346 176.532 176.870 0.013 0.000 1.089 1010 L CA -0.034 54.816 54.840 0.017 0.000 0.833 1010 L CB 0.502 42.572 42.059 0.019 0.000 1.170 1010 L HN 0.675 nan 8.230 nan 0.000 0.442 1011 I N 0.362 120.933 120.570 0.002 0.000 3.343 1011 I HA 0.685 4.854 4.170 -0.001 0.000 0.315 1011 I C -0.847 175.258 176.117 -0.019 0.000 1.153 1011 I CA -0.690 60.614 61.300 0.008 0.000 0.952 1011 I CB 2.503 40.517 38.000 0.023 0.000 1.287 1011 I HN 0.339 nan 8.210 nan 0.000 0.472 1012 T N 2.948 117.512 114.554 0.016 0.000 2.841 1012 T HA 0.681 5.030 4.350 -0.001 0.000 0.285 1012 T C -0.648 174.098 174.700 0.076 0.000 0.991 1012 T CA -0.166 61.931 62.100 -0.004 0.000 0.966 1012 T CB 1.391 70.224 68.868 -0.058 0.000 0.962 1012 T HN 0.344 nan 8.240 nan 0.000 0.438 1013 I N 3.297 123.893 120.570 0.044 0.000 2.404 1013 I HA 0.523 4.693 4.170 -0.001 0.000 0.293 1013 I C -0.473 175.644 176.117 -0.000 0.000 0.992 1013 I CA -0.662 60.639 61.300 0.001 0.000 1.149 1013 I CB 1.607 39.598 38.000 -0.015 0.000 1.315 1013 I HN 0.459 nan 8.210 nan 0.000 0.446 1014 L N 6.282 127.464 121.223 -0.069 0.000 2.333 1014 L HA 0.634 4.973 4.340 -0.001 0.000 0.280 1014 L C -1.655 175.101 176.870 -0.191 0.000 1.004 1014 L CA -0.355 54.471 54.840 -0.023 0.000 0.820 1014 L CB 1.019 43.131 42.059 0.089 0.000 1.247 1014 L HN 0.426 nan 8.230 nan 0.000 0.416 1015 F N 3.382 123.369 119.950 0.062 0.000 2.477 1015 F HA 0.432 4.959 4.527 -0.001 0.000 0.335 1015 F C 0.192 176.013 175.800 0.035 0.000 1.130 1015 F CA -0.344 57.682 58.000 0.043 0.000 0.948 1015 F CB 2.273 41.302 39.000 0.048 0.000 1.154 1015 F HN 0.393 nan 8.300 nan 0.000 0.439 1016 S N 2.467 118.280 115.700 0.188 0.000 2.503 1016 S HA 0.590 5.060 4.470 -0.001 0.000 0.301 1016 S C -1.743 172.931 174.600 0.124 0.000 1.087 1016 S CA -0.422 57.801 58.200 0.038 0.000 1.042 1016 S CB 1.335 64.367 63.200 -0.281 0.000 1.043 1016 S HN 0.652 nan 8.310 nan 0.000 0.489 1017 D N 3.050 123.551 120.400 0.168 0.000 2.764 1017 D HA 0.280 4.919 4.640 -0.001 0.000 0.227 1017 D C -0.661 175.752 176.300 0.188 0.000 1.347 1017 D CA -0.392 53.702 54.000 0.156 0.000 0.953 1017 D CB 0.849 41.724 40.800 0.126 0.000 1.476 1017 D HN 0.544 nan 8.370 nan 0.000 0.585 1018 I N 2.628 123.251 120.570 0.089 0.000 2.668 1018 I HA 0.014 4.183 4.170 -0.001 0.000 0.285 1018 I C 0.903 177.079 176.117 0.099 0.000 1.168 1018 I CA -0.172 61.158 61.300 0.050 0.000 1.424 1018 I CB 1.007 38.888 38.000 -0.198 0.000 1.377 1018 I HN 0.190 nan 8.210 nan 0.000 0.560 1019 V N 7.659 127.641 119.914 0.114 0.000 2.555 1019 V HA 0.334 4.453 4.120 -0.001 0.000 0.286 1019 V C 1.095 177.241 176.094 0.086 0.000 1.044 1019 V CA 0.440 62.794 62.300 0.091 0.000 1.026 1019 V CB 0.688 32.553 31.823 0.070 0.000 0.981 1019 V HN 1.074 nan 8.190 nan 0.000 0.480 1020 G N 5.768 114.613 108.800 0.075 0.000 2.366 1020 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.299 1020 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.299 1020 G C 0.264 175.203 174.900 0.066 0.000 1.020 1020 G CA 0.843 45.975 45.100 0.053 0.000 1.026 1020 G HN 1.188 nan 8.290 nan 0.000 0.512 1021 F N 0.266 120.189 119.950 -0.044 0.000 2.502 1021 F HA 0.078 4.604 4.527 -0.000 0.000 0.298 1021 F C 2.310 178.076 175.800 -0.057 0.000 1.111 1021 F CA 1.938 59.898 58.000 -0.067 0.000 1.445 1021 F CB 0.181 39.136 39.000 -0.075 0.000 1.081 1021 F HN 0.211 nan 8.300 nan 0.000 0.558 1022 T N 0.320 114.825 114.554 -0.082 0.000 2.937 1022 T HA -0.054 4.296 4.350 -0.001 0.000 0.260 1022 T C 2.068 176.667 174.700 -0.168 0.000 1.051 1022 T CA 0.604 62.621 62.100 -0.138 0.000 1.141 1022 T CB 0.002 68.848 68.868 -0.037 0.000 0.879 1022 T HN 0.060 nan 8.240 nan 0.000 0.459 1023 R N 2.035 122.464 120.500 -0.119 0.000 2.073 1023 R HA 0.002 4.341 4.340 -0.001 0.000 0.234 1023 R C 2.409 178.620 176.300 -0.148 0.000 1.134 1023 R CA 1.300 57.337 56.100 -0.105 0.000 0.952 1023 R CB -1.044 29.218 30.300 -0.064 0.000 0.850 1023 R HN 0.594 nan 8.270 nan 0.000 0.433 1024 M N -0.988 118.491 119.600 -0.201 0.000 2.595 1024 M HA 0.191 4.671 4.480 -0.001 0.000 0.248 1024 M C 1.847 177.948 176.300 -0.332 0.000 1.119 1024 M CA 1.290 56.453 55.300 -0.229 0.000 1.079 1024 M CB 0.072 32.545 32.600 -0.211 0.000 1.472 1024 M HN -0.143 nan 8.290 nan 0.000 0.501 1025 S N 1.734 117.175 115.700 -0.432 0.000 2.442 1025 S HA -0.075 4.395 4.470 -0.001 0.000 0.236 1025 S C 0.810 175.256 174.600 -0.256 0.000 1.007 1025 S CA 0.704 58.628 58.200 -0.461 0.000 0.965 1025 S CB -0.520 62.420 63.200 -0.434 0.000 0.773 1025 S HN 0.692 nan 8.310 nan 0.000 0.504 1026 N N 1.216 119.801 118.700 -0.193 0.000 2.472 1026 N HA 0.412 5.152 4.740 -0.001 0.000 0.277 1026 N C -0.284 175.154 175.510 -0.120 0.000 1.081 1026 N CA 0.769 53.741 53.050 -0.130 0.000 0.973 1026 N CB 0.865 39.291 38.487 -0.100 0.000 1.105 1026 N HN 0.390 nan 8.380 nan 0.000 0.470 1027 A N 2.655 125.416 122.820 -0.098 0.000 2.917 1027 A HA -0.175 4.145 4.320 -0.001 0.000 0.286 1027 A C 0.083 177.606 177.584 -0.100 0.000 1.435 1027 A CA 0.855 52.841 52.037 -0.084 0.000 0.737 1027 A CB -1.809 17.147 19.000 -0.073 0.000 1.049 1027 A HN 0.724 nan 8.150 nan 0.000 0.483 1028 L N -1.514 119.643 121.223 -0.110 0.000 4.117 1028 L HA 0.181 4.521 4.340 -0.001 0.000 0.403 1028 L C 0.898 177.709 176.870 -0.098 0.000 1.051 1028 L CA 1.705 56.473 54.840 -0.120 0.000 1.521 1028 L CB -0.306 41.649 42.059 -0.173 0.000 1.894 1028 L HN 1.301 nan 8.230 nan 0.000 0.632 1029 Q N -0.744 119.001 119.800 -0.090 0.000 0.593 1029 Q HA -0.388 3.952 4.340 -0.001 0.000 0.415 1029 Q C 0.859 176.827 176.000 -0.053 0.000 1.074 1029 Q CA 1.083 56.846 55.803 -0.066 0.000 0.285 1029 Q CB -1.492 27.217 28.738 -0.049 0.000 5.559 1029 Q HN 0.190 nan 8.270 nan 0.000 0.362 1030 S N 0.052 115.732 115.700 -0.034 0.000 2.393 1030 S HA -0.344 4.125 4.470 -0.001 0.000 0.235 1030 S C 1.733 176.326 174.600 -0.013 0.000 1.061 1030 S CA 2.643 60.833 58.200 -0.018 0.000 1.129 1030 S CB -0.269 62.924 63.200 -0.012 0.000 1.011 1030 S HN 0.644 nan 8.310 nan 0.000 0.436 1031 Q N 0.798 120.588 119.800 -0.016 0.000 2.046 1031 Q HA 0.082 4.421 4.340 -0.001 0.000 0.200 1031 Q C 2.144 178.132 176.000 -0.020 0.000 0.975 1031 Q CA 2.305 58.101 55.803 -0.012 0.000 0.836 1031 Q CB -1.467 27.264 28.738 -0.011 0.000 0.896 1031 Q HN 0.550 nan 8.270 nan 0.000 0.428 1032 G N 0.090 108.866 108.800 -0.041 0.000 2.514 1032 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 1032 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 1032 G C 1.502 176.369 174.900 -0.055 0.000 1.198 1032 G CA 1.514 46.574 45.100 -0.067 0.000 0.780 1032 G HN 0.313 nan 8.290 nan 0.000 0.565 1033 V N 1.812 121.705 119.914 -0.034 0.000 2.324 1033 V HA -0.213 3.907 4.120 -0.001 0.000 0.250 1033 V C 3.353 179.496 176.094 0.081 0.000 1.060 1033 V CA 2.251 64.585 62.300 0.056 0.000 1.042 1033 V CB -1.130 30.726 31.823 0.055 0.000 0.650 1033 V HN 0.544 nan 8.190 nan 0.000 0.450 1034 A N -0.539 122.303 122.820 0.037 0.000 1.851 1034 A HA -0.287 4.032 4.320 -0.001 0.000 0.216 1034 A C 2.240 179.837 177.584 0.022 0.000 1.195 1034 A CA 2.196 54.249 52.037 0.027 0.000 0.622 1034 A CB -0.562 18.448 19.000 0.017 0.000 0.831 1034 A HN 0.605 nan 8.150 nan 0.000 0.444 1035 E N -0.852 119.359 120.200 0.018 0.000 2.216 1035 E HA -0.035 4.314 4.350 -0.001 0.000 0.192 1035 E C 2.016 178.647 176.600 0.051 0.000 0.988 1035 E CA 0.600 57.021 56.400 0.035 0.000 0.834 1035 E CB -0.131 29.593 29.700 0.039 0.000 0.772 1035 E HN 0.636 nan 8.360 nan 0.000 0.479 1036 L N 0.821 122.038 121.223 -0.011 0.000 2.046 1036 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 1036 L C 2.233 179.136 176.870 0.054 0.000 1.077 1036 L CA 1.021 55.811 54.840 -0.082 0.000 0.747 1036 L CB -0.044 41.863 42.059 -0.255 0.000 0.896 1036 L HN 0.174 nan 8.230 nan 0.000 0.432 1037 L N -0.161 121.084 121.223 0.036 0.000 2.027 1037 L HA -0.200 4.139 4.340 -0.001 0.000 0.206 1037 L C 2.386 179.276 176.870 0.032 0.000 1.074 1037 L CA 1.139 55.979 54.840 0.000 0.000 0.745 1037 L CB -0.519 41.485 42.059 -0.091 0.000 0.898 1037 L HN 0.405 nan 8.230 nan 0.000 0.433 1038 N N 0.053 118.760 118.700 0.012 0.000 2.104 1038 N HA -0.215 4.524 4.740 -0.001 0.000 0.190 1038 N C 1.638 177.169 175.510 0.035 0.000 1.024 1038 N CA 1.397 54.441 53.050 -0.010 0.000 0.853 1038 N CB -0.155 38.334 38.487 0.004 0.000 1.008 1038 N HN 0.456 nan 8.380 nan 0.000 0.424 1039 E N -0.285 119.990 120.200 0.125 0.000 2.047 1039 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 1039 E C 1.769 178.474 176.600 0.176 0.000 0.987 1039 E CA 0.740 57.242 56.400 0.171 0.000 0.799 1039 E CB -0.237 29.648 29.700 0.309 0.000 0.752 1039 E HN 0.398 nan 8.360 nan 0.000 0.449 1040 Y N 1.727 122.108 120.300 0.134 0.000 2.097 1040 Y HA -0.218 4.332 4.550 -0.001 0.000 0.282 1040 Y C 1.961 177.841 175.900 -0.034 0.000 1.152 1040 Y CA 1.531 59.693 58.100 0.103 0.000 1.136 1040 Y CB -0.309 38.215 38.460 0.108 0.000 0.975 1040 Y HN -0.070 nan 8.280 nan 0.000 0.498 1041 L N -0.287 120.844 121.223 -0.154 0.000 2.131 1041 L HA -0.165 4.174 4.340 -0.001 0.000 0.210 1041 L C 2.655 179.364 176.870 -0.270 0.000 1.092 1041 L CA 1.147 55.771 54.840 -0.359 0.000 0.759 1041 L CB -1.255 40.495 42.059 -0.514 0.000 0.903 1041 L HN 0.467 nan 8.230 nan 0.000 0.435 1042 G N -0.526 108.179 108.800 -0.159 0.000 2.414 1042 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.215 1042 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.215 1042 G C 1.481 176.301 174.900 -0.134 0.000 1.188 1042 G CA 0.246 45.284 45.100 -0.104 0.000 0.783 1042 G HN 0.228 nan 8.290 nan 0.000 0.537 1043 E N 0.062 120.177 120.200 -0.142 0.000 2.150 1043 E HA -0.035 4.314 4.350 -0.001 0.000 0.193 1043 E C 2.676 179.148 176.600 -0.213 0.000 0.985 1043 E CA 0.588 56.901 56.400 -0.144 0.000 0.814 1043 E CB -0.189 29.446 29.700 -0.109 0.000 0.752 1043 E HN 0.320 nan 8.360 nan 0.000 0.466 1044 M N 0.221 119.614 119.600 -0.345 0.000 2.123 1044 M HA -0.083 4.397 4.480 -0.001 0.000 0.263 1044 M C 2.456 178.574 176.300 -0.304 0.000 1.069 1044 M CA 1.713 56.790 55.300 -0.372 0.000 1.133 1044 M CB -1.674 30.574 32.600 -0.587 0.000 1.356 1044 M HN 0.113 nan 8.290 nan 0.000 0.415 1045 T N -1.601 112.757 114.554 -0.326 0.000 2.881 1045 T HA -0.158 4.191 4.350 -0.001 0.000 0.270 1045 T C 2.003 176.306 174.700 -0.662 0.000 1.068 1045 T CA 1.213 62.988 62.100 -0.541 0.000 1.131 1045 T CB -0.390 68.166 68.868 -0.520 0.000 0.871 1045 T HN 0.343 nan 8.240 nan 0.000 0.479 1046 R N 1.070 121.372 120.500 -0.329 0.000 2.075 1046 R HA 0.110 4.449 4.340 -0.001 0.000 0.232 1046 R C 2.789 179.042 176.300 -0.078 0.000 1.126 1046 R CA 1.237 57.253 56.100 -0.140 0.000 0.963 1046 R CB -0.679 29.579 30.300 -0.069 0.000 0.858 1046 R HN 0.498 nan 8.270 nan 0.000 0.435 1047 A N 0.045 122.801 122.820 -0.107 0.000 1.933 1047 A HA -0.099 4.220 4.320 -0.001 0.000 0.218 1047 A C 2.203 179.782 177.584 -0.009 0.000 1.175 1047 A CA 1.486 53.496 52.037 -0.045 0.000 0.628 1047 A CB -0.427 18.539 19.000 -0.057 0.000 0.814 1047 A HN 0.213 nan 8.150 nan 0.000 0.444 1048 V N -0.937 118.930 119.914 -0.079 0.000 2.307 1048 V HA -0.237 3.882 4.120 -0.001 0.000 0.245 1048 V C 2.329 178.496 176.094 0.122 0.000 1.045 1048 V CA 1.919 64.210 62.300 -0.015 0.000 1.024 1048 V CB -1.036 30.687 31.823 -0.167 0.000 0.651 1048 V HN 0.647 nan 8.190 nan 0.000 0.449 1049 F N 0.321 120.247 119.950 -0.040 0.000 2.134 1049 F HA -0.192 4.335 4.527 -0.001 0.000 0.299 1049 F C 2.528 178.314 175.800 -0.023 0.000 1.097 1049 F CA 1.315 59.288 58.000 -0.045 0.000 1.264 1049 F CB -0.187 38.789 39.000 -0.039 0.000 1.001 1049 F HN 0.207 nan 8.300 nan 0.000 0.479 1050 E N -0.153 120.160 120.200 0.189 0.000 2.472 1050 E HA -0.116 4.234 4.350 -0.001 0.000 0.200 1050 E C 0.724 177.377 176.600 0.089 0.000 1.046 1050 E CA 0.276 56.740 56.400 0.106 0.000 0.871 1050 E CB -0.093 29.650 29.700 0.072 0.000 0.806 1050 E HN 0.349 nan 8.360 nan 0.000 0.533 1051 N N 0.482 119.253 118.700 0.118 0.000 2.282 1051 N HA 0.002 4.742 4.740 -0.001 0.000 0.240 1051 N C -0.484 175.122 175.510 0.161 0.000 1.182 1051 N CA 0.125 53.254 53.050 0.132 0.000 0.874 1051 N CB 1.005 39.592 38.487 0.166 0.000 1.126 1051 N HN -0.011 nan 8.380 nan 0.000 0.516 1052 Q N -1.351 118.510 119.800 0.102 0.000 2.460 1052 Q HA -0.130 4.210 4.340 -0.001 0.000 0.248 1052 Q C 0.489 176.485 176.000 -0.006 0.000 0.847 1052 Q CA 0.930 56.763 55.803 0.051 0.000 1.214 1052 Q CB -2.167 26.605 28.738 0.057 0.000 1.523 1052 Q HN 0.488 nan 8.270 nan 0.000 0.602 1053 G N -0.420 108.357 108.800 -0.040 0.000 2.528 1053 G HA2 0.559 4.519 3.960 -0.001 0.000 0.289 1053 G HA3 0.559 4.519 3.960 -0.001 0.000 0.289 1053 G C -0.479 174.287 174.900 -0.223 0.000 1.192 1053 G CA 0.048 44.875 45.100 -0.454 0.000 0.921 1053 G HN 0.022 nan 8.290 nan 0.000 0.512 1054 T N 0.054 114.403 114.554 -0.340 0.000 2.824 1054 T HA 0.362 4.711 4.350 -0.001 0.000 0.282 1054 T C -0.162 174.466 174.700 -0.119 0.000 0.993 1054 T CA -0.280 61.751 62.100 -0.114 0.000 0.967 1054 T CB 1.731 70.537 68.868 -0.103 0.000 0.960 1054 T HN 0.281 nan 8.240 nan 0.000 0.441 1055 V N 4.329 124.239 119.914 -0.006 0.000 2.356 1055 V HA 0.075 4.195 4.120 -0.001 0.000 0.258 1055 V C 1.566 177.554 176.094 -0.177 0.000 1.065 1055 V CA -0.164 62.034 62.300 -0.170 0.000 0.935 1055 V CB 0.645 32.310 31.823 -0.263 0.000 1.061 1055 V HN 0.948 nan 8.190 nan 0.000 0.484 1056 D N 4.772 125.064 120.400 -0.180 0.000 2.092 1056 D HA -0.098 4.541 4.640 -0.001 0.000 0.193 1056 D C 0.798 176.994 176.300 -0.173 0.000 0.994 1056 D CA 1.654 55.583 54.000 -0.117 0.000 0.828 1056 D CB 0.556 41.273 40.800 -0.139 0.000 0.963 1056 D HN 0.774 nan 8.370 nan 0.000 0.450 1057 K N -2.587 117.643 120.400 -0.284 0.000 2.842 1057 K HA 0.282 4.602 4.320 -0.001 0.000 0.293 1057 K C -1.545 174.818 176.600 -0.396 0.000 1.068 1057 K CA -0.841 55.239 56.287 -0.344 0.000 0.827 1057 K CB 0.136 32.567 32.500 -0.115 0.000 1.524 1057 K HN -0.102 nan 8.250 nan 0.000 0.368 1058 F N 0.577 120.536 119.950 0.015 0.000 2.480 1058 F HA 0.532 5.059 4.527 -0.001 0.000 0.329 1058 F C -0.333 175.486 175.800 0.032 0.000 1.091 1058 F CA -1.199 56.809 58.000 0.013 0.000 0.972 1058 F CB 2.468 41.466 39.000 -0.003 0.000 1.150 1058 F HN 0.106 nan 8.300 nan 0.000 0.467 1059 V N 3.369 123.425 119.914 0.236 0.000 2.266 1059 V HA 0.503 4.623 4.120 -0.001 0.000 0.266 1059 V C 0.498 176.654 176.094 0.103 0.000 1.036 1059 V CA 0.141 62.528 62.300 0.146 0.000 0.828 1059 V CB 0.046 31.948 31.823 0.130 0.000 1.081 1059 V HN 1.158 nan 8.190 nan 0.000 0.449 1060 G N 3.971 112.821 108.800 0.083 0.000 2.720 1060 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.293 1060 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.293 1060 G C 0.553 175.412 174.900 -0.068 0.000 1.256 1060 G CA 0.498 45.613 45.100 0.024 0.000 0.974 1060 G HN 0.758 nan 8.290 nan 0.000 0.551 1061 D N 1.750 122.071 120.400 -0.130 0.000 2.440 1061 D HA 0.556 5.196 4.640 -0.001 0.000 0.216 1061 D C 0.834 177.108 176.300 -0.044 0.000 1.150 1061 D CA 0.876 54.712 54.000 -0.274 0.000 0.832 1061 D CB 0.271 40.683 40.800 -0.646 0.000 0.992 1061 D HN 1.056 nan 8.370 nan 0.000 0.502 1062 A N 0.761 123.618 122.820 0.063 0.000 2.312 1062 A HA 0.654 4.974 4.320 -0.001 0.000 0.328 1062 A C -0.285 177.440 177.584 0.235 0.000 1.158 1062 A CA -0.652 51.474 52.037 0.149 0.000 0.821 1062 A CB 0.987 20.077 19.000 0.150 0.000 1.170 1062 A HN 0.236 nan 8.150 nan 0.000 0.490 1063 I N 1.806 122.505 120.570 0.215 0.000 2.474 1063 I HA 0.408 4.577 4.170 -0.001 0.000 0.294 1063 I C -0.200 175.950 176.117 0.056 0.000 1.005 1063 I CA -0.193 61.212 61.300 0.175 0.000 1.113 1063 I CB 1.981 40.034 38.000 0.089 0.000 1.289 1063 I HN 0.728 nan 8.210 nan 0.000 0.436 1064 M N 6.239 125.784 119.600 -0.092 0.000 2.046 1064 M HA 0.674 5.153 4.480 -0.001 0.000 0.309 1064 M C -1.255 174.848 176.300 -0.328 0.000 0.935 1064 M CA -0.373 54.712 55.300 -0.359 0.000 0.915 1064 M CB 1.162 33.590 32.600 -0.287 0.000 1.474 1064 M HN 0.718 nan 8.290 nan 0.000 0.415 1065 A N 5.838 128.473 122.820 -0.309 0.000 2.324 1065 A HA 0.881 5.201 4.320 -0.001 0.000 0.330 1065 A C -1.394 176.059 177.584 -0.218 0.000 1.165 1065 A CA -0.721 51.173 52.037 -0.239 0.000 0.813 1065 A CB 1.097 20.016 19.000 -0.134 0.000 1.197 1065 A HN 0.908 nan 8.150 nan 0.000 0.484 1066 L N 1.317 122.359 121.223 -0.302 0.000 2.362 1066 L HA 0.536 4.875 4.340 -0.001 0.000 0.271 1066 L C -1.595 175.053 176.870 -0.370 0.000 1.002 1066 L CA -0.589 54.142 54.840 -0.181 0.000 0.818 1066 L CB 1.824 43.828 42.059 -0.091 0.000 1.298 1066 L HN 0.715 nan 8.230 nan 0.000 0.420 1067 Y N 0.620 120.895 120.300 -0.043 0.000 2.332 1067 Y HA 0.582 5.132 4.550 -0.001 0.000 0.326 1067 Y C 0.810 176.692 175.900 -0.029 0.000 0.978 1067 Y CA -0.557 57.522 58.100 -0.036 0.000 1.205 1067 Y CB 1.983 40.407 38.460 -0.060 0.000 1.131 1067 Y HN 0.770 nan 8.280 nan 0.000 0.462 1068 G N 1.271 110.118 108.800 0.079 0.000 2.205 1068 G HA2 0.242 4.202 3.960 -0.001 0.000 0.180 1068 G HA3 0.242 4.202 3.960 -0.001 0.000 0.180 1068 G C -0.358 174.578 174.900 0.060 0.000 1.004 1068 G CA -0.227 44.908 45.100 0.058 0.000 0.670 1068 G HN 1.203 nan 8.290 nan 0.000 0.496 1069 A N -0.244 122.618 122.820 0.070 0.000 2.577 1069 A HA 0.850 5.170 4.320 -0.001 0.000 0.297 1069 A C -1.708 175.974 177.584 0.164 0.000 1.060 1069 A CA -0.166 51.963 52.037 0.154 0.000 0.697 1069 A CB 1.329 20.465 19.000 0.228 0.000 1.281 1069 A HN 0.078 nan 8.150 nan 0.000 0.402 1070 P HA -0.026 nan 4.420 nan 0.000 0.225 1070 P C 0.005 177.293 177.300 -0.020 0.000 1.156 1070 P CA 0.842 63.936 63.100 -0.009 0.000 0.787 1070 P CB 0.199 31.650 31.700 -0.415 0.000 0.802 1071 E N 1.510 121.679 120.200 -0.051 0.000 2.376 1071 E HA 0.063 4.413 4.350 -0.001 0.000 0.266 1071 E C 0.150 176.747 176.600 -0.005 0.000 1.009 1071 E CA 0.079 56.455 56.400 -0.040 0.000 0.902 1071 E CB 0.474 30.140 29.700 -0.056 0.000 0.972 1071 E HN 0.130 nan 8.360 nan 0.000 0.439 1072 E N 1.931 122.129 120.200 -0.003 0.000 2.392 1072 E HA 0.173 4.522 4.350 -0.001 0.000 0.264 1072 E C -0.524 176.081 176.600 0.009 0.000 1.024 1072 E CA 0.333 56.739 56.400 0.009 0.000 0.903 1072 E CB 0.485 30.188 29.700 0.005 0.000 0.963 1072 E HN 0.371 nan 8.360 nan 0.000 0.432 1073 M N 2.709 122.318 119.600 0.016 0.000 2.325 1073 M HA 0.238 4.717 4.480 -0.001 0.000 0.285 1073 M C -0.965 175.341 176.300 0.010 0.000 1.119 1073 M CA -0.544 54.766 55.300 0.015 0.000 0.959 1073 M CB 1.560 34.178 32.600 0.030 0.000 1.737 1073 M HN 0.615 nan 8.290 nan 0.000 0.486 1074 S N 3.853 119.557 115.700 0.005 0.000 2.573 1074 S HA 0.276 4.745 4.470 -0.001 0.000 0.277 1074 S C -2.294 172.298 174.600 -0.013 0.000 1.346 1074 S CA -0.669 57.535 58.200 0.006 0.000 1.034 1074 S CB 0.346 63.553 63.200 0.012 0.000 0.879 1074 S HN 0.599 nan 8.310 nan 0.000 0.528 1075 P HA -0.161 nan 4.420 nan 0.000 0.216 1075 P C 1.718 178.913 177.300 -0.175 0.000 1.157 1075 P CA 1.988 65.086 63.100 -0.003 0.000 0.880 1075 P CB -0.193 31.581 31.700 0.123 0.000 0.791 1076 S N -1.499 114.165 115.700 -0.060 0.000 2.436 1076 S HA -0.060 4.410 4.470 -0.001 0.000 0.228 1076 S C 1.849 176.309 174.600 -0.233 0.000 1.014 1076 S CA 0.691 58.774 58.200 -0.194 0.000 0.950 1076 S CB -0.804 62.490 63.200 0.157 0.000 0.784 1076 S HN 0.062 nan 8.310 nan 0.000 0.504 1077 E N 1.809 121.933 120.200 -0.126 0.000 2.107 1077 E HA -0.064 4.285 4.350 -0.001 0.000 0.191 1077 E C 2.260 178.783 176.600 -0.129 0.000 0.982 1077 E CA 0.824 57.169 56.400 -0.092 0.000 0.809 1077 E CB -0.334 29.347 29.700 -0.032 0.000 0.756 1077 E HN 0.680 nan 8.360 nan 0.000 0.459 1078 Q N 0.166 119.878 119.800 -0.147 0.000 2.045 1078 Q HA -0.148 4.191 4.340 -0.001 0.000 0.206 1078 Q C 2.343 178.155 176.000 -0.314 0.000 0.991 1078 Q CA 1.728 57.450 55.803 -0.134 0.000 0.851 1078 Q CB -0.088 28.587 28.738 -0.107 0.000 0.911 1078 Q HN 0.112 nan 8.270 nan 0.000 0.418 1079 V N 0.604 120.254 119.914 -0.440 0.000 2.307 1079 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 1079 V C 2.320 178.207 176.094 -0.345 0.000 1.045 1079 V CA 1.908 63.930 62.300 -0.464 0.000 1.024 1079 V CB -0.621 30.763 31.823 -0.732 0.000 0.651 1079 V HN 0.326 nan 8.190 nan 0.000 0.449 1080 R N 0.134 120.464 120.500 -0.284 0.000 2.094 1080 R HA -0.202 4.137 4.340 -0.001 0.000 0.239 1080 R C 2.553 178.752 176.300 -0.167 0.000 1.137 1080 R CA 1.979 57.980 56.100 -0.166 0.000 0.943 1080 R CB -0.196 30.041 30.300 -0.105 0.000 0.850 1080 R HN 0.429 nan 8.270 nan 0.000 0.433 1081 R N -0.396 119.990 120.500 -0.190 0.000 2.092 1081 R HA -0.037 4.302 4.340 -0.001 0.000 0.231 1081 R C 2.345 178.425 176.300 -0.367 0.000 1.119 1081 R CA 1.170 57.176 56.100 -0.156 0.000 0.970 1081 R CB -0.260 30.045 30.300 0.009 0.000 0.864 1081 R HN 0.278 nan 8.270 nan 0.000 0.440 1082 A N 1.335 123.678 122.820 -0.795 0.000 1.877 1082 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 1082 A C 2.137 179.501 177.584 -0.365 0.000 1.186 1082 A CA 1.193 52.636 52.037 -0.989 0.000 0.620 1082 A CB -0.461 17.948 19.000 -0.985 0.000 0.822 1082 A HN 0.169 nan 8.150 nan 0.000 0.443 1083 I N -0.317 120.102 120.570 -0.252 0.000 2.315 1083 I HA -0.257 3.913 4.170 -0.001 0.000 0.248 1083 I C 2.923 178.999 176.117 -0.067 0.000 1.117 1083 I CA 0.939 62.171 61.300 -0.114 0.000 1.404 1083 I CB -0.313 37.638 38.000 -0.083 0.000 1.071 1083 I HN 0.373 nan 8.210 nan 0.000 0.419 1084 A N 0.501 123.273 122.820 -0.080 0.000 1.930 1084 A HA -0.179 4.141 4.320 -0.001 0.000 0.217 1084 A C 2.374 179.954 177.584 -0.006 0.000 1.175 1084 A CA 2.291 54.309 52.037 -0.031 0.000 0.627 1084 A CB -0.985 17.999 19.000 -0.026 0.000 0.815 1084 A HN 0.367 nan 8.150 nan 0.000 0.443 1085 T N 0.508 115.052 114.554 -0.016 0.000 2.674 1085 T HA -0.061 4.288 4.350 -0.001 0.000 0.265 1085 T C 2.269 176.991 174.700 0.036 0.000 1.039 1085 T CA 1.769 63.887 62.100 0.030 0.000 1.150 1085 T CB -0.579 68.345 68.868 0.094 0.000 0.864 1085 T HN 0.605 nan 8.240 nan 0.000 0.427 1086 A N 1.811 124.652 122.820 0.035 0.000 1.908 1086 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 1086 A C 2.400 180.075 177.584 0.152 0.000 1.181 1086 A CA 1.731 53.834 52.037 0.110 0.000 0.627 1086 A CB -0.570 18.494 19.000 0.106 0.000 0.818 1086 A HN 0.429 nan 8.150 nan 0.000 0.445 1087 R N -1.099 119.451 120.500 0.083 0.000 2.073 1087 R HA -0.156 4.184 4.340 -0.001 0.000 0.234 1087 R C 2.564 178.910 176.300 0.075 0.000 1.134 1087 R CA 1.599 57.742 56.100 0.072 0.000 0.952 1087 R CB -0.334 29.987 30.300 0.035 0.000 0.850 1087 R HN 0.770 nan 8.270 nan 0.000 0.433 1088 Q N 0.441 120.276 119.800 0.058 0.000 2.226 1088 Q HA -0.128 4.212 4.340 -0.001 0.000 0.204 1088 Q C 2.000 178.040 176.000 0.066 0.000 0.975 1088 Q CA 1.248 57.078 55.803 0.046 0.000 0.866 1088 Q CB 0.117 28.871 28.738 0.027 0.000 0.915 1088 Q HN 0.355 nan 8.270 nan 0.000 0.440 1089 M N -0.186 119.477 119.600 0.105 0.000 2.175 1089 M HA -0.170 4.310 4.480 -0.001 0.000 0.264 1089 M C 1.998 178.491 176.300 0.322 0.000 1.063 1089 M CA 1.184 56.576 55.300 0.152 0.000 1.119 1089 M CB -0.072 32.588 32.600 0.100 0.000 1.377 1089 M HN 0.282 nan 8.290 nan 0.000 0.415 1090 L N -0.771 120.636 121.223 0.305 0.000 2.093 1090 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 1090 L C 2.381 179.306 176.870 0.092 0.000 1.085 1090 L CA 0.730 55.670 54.840 0.166 0.000 0.755 1090 L CB -0.603 41.482 42.059 0.043 0.000 0.904 1090 L HN 0.121 nan 8.230 nan 0.000 0.435 1091 V N 0.127 120.083 119.914 0.071 0.000 2.295 1091 V HA -0.286 3.834 4.120 -0.001 0.000 0.246 1091 V C 2.768 178.877 176.094 0.024 0.000 1.049 1091 V CA 1.834 64.153 62.300 0.032 0.000 1.024 1091 V CB -0.902 30.933 31.823 0.021 0.000 0.648 1091 V HN 0.479 nan 8.190 nan 0.000 0.447 1092 A N -0.245 122.598 122.820 0.037 0.000 1.940 1092 A HA -0.208 4.112 4.320 -0.001 0.000 0.219 1092 A C 2.153 179.747 177.584 0.017 0.000 1.176 1092 A CA 2.057 54.099 52.037 0.007 0.000 0.631 1092 A CB -0.573 18.425 19.000 -0.004 0.000 0.814 1092 A HN 0.463 nan 8.150 nan 0.000 0.446 1093 L N 0.597 121.885 121.223 0.109 0.000 2.201 1093 L HA -0.147 4.193 4.340 -0.001 0.000 0.212 1093 L C 2.376 179.265 176.870 0.031 0.000 1.105 1093 L CA 2.528 57.460 54.840 0.153 0.000 0.775 1093 L CB -0.532 41.698 42.059 0.285 0.000 0.913 1093 L HN 0.698 nan 8.230 nan 0.000 0.440 1094 E N -0.661 119.541 120.200 0.003 0.000 2.072 1094 E HA -0.289 4.061 4.350 -0.001 0.000 0.190 1094 E C 2.192 178.741 176.600 -0.086 0.000 0.982 1094 E CA 1.280 57.663 56.400 -0.028 0.000 0.803 1094 E CB -0.448 29.240 29.700 -0.019 0.000 0.755 1094 E HN 0.518 nan 8.360 nan 0.000 0.453 1095 K N 0.607 120.943 120.400 -0.106 0.000 2.097 1095 K HA -0.080 4.239 4.320 -0.001 0.000 0.205 1095 K C 2.291 178.708 176.600 -0.305 0.000 1.050 1095 K CA 0.976 57.170 56.287 -0.154 0.000 0.938 1095 K CB -0.039 32.390 32.500 -0.118 0.000 0.718 1095 K HN 0.197 nan 8.250 nan 0.000 0.442 1096 L N 1.058 122.031 121.223 -0.416 0.000 1.994 1096 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 1096 L C 2.228 178.305 176.870 -1.322 0.000 1.071 1096 L CA 1.218 55.478 54.840 -0.966 0.000 0.745 1096 L CB -0.600 40.940 42.059 -0.865 0.000 0.892 1096 L HN 0.265 nan 8.230 nan 0.000 0.431 1097 N N -0.270 118.082 118.700 -0.581 0.000 2.166 1097 N HA -0.243 4.497 4.740 -0.001 0.000 0.186 1097 N C 1.913 177.386 175.510 -0.063 0.000 1.019 1097 N CA 1.229 54.247 53.050 -0.053 0.000 0.856 1097 N CB -0.147 38.409 38.487 0.115 0.000 0.993 1097 N HN 0.295 nan 8.380 nan 0.000 0.426 1098 Q N 0.346 120.060 119.800 -0.144 0.000 2.224 1098 Q HA 0.019 4.358 4.340 -0.001 0.000 0.203 1098 Q C 1.678 177.616 176.000 -0.103 0.000 0.970 1098 Q CA 1.289 57.042 55.803 -0.084 0.000 0.865 1098 Q CB -0.497 28.191 28.738 -0.084 0.000 0.922 1098 Q HN 0.367 nan 8.270 nan 0.000 0.445 1099 G N -1.760 106.889 108.800 -0.251 0.000 2.985 1099 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.209 1099 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.209 1099 G C 0.207 175.057 174.900 -0.083 0.000 1.165 1099 G CA -0.154 44.816 45.100 -0.216 0.000 0.776 1099 G HN 0.296 nan 8.290 nan 0.000 0.541 1100 W N -0.035 121.282 121.300 0.028 0.000 3.123 1100 W HA 0.391 5.051 4.660 -0.000 0.000 0.383 1100 W C 1.478 178.008 176.519 0.019 0.000 1.102 1100 W CA -0.598 56.763 57.345 0.026 0.000 1.865 1100 W CB 0.400 29.879 29.460 0.032 0.000 1.111 1100 W HN 0.214 nan 8.180 nan 0.000 0.621 1101 Q N 0.550 120.462 119.800 0.187 0.000 2.204 1101 Q HA -0.080 4.260 4.340 -0.001 0.000 0.198 1101 Q C 1.693 177.748 176.000 0.092 0.000 0.946 1101 Q CA 1.406 57.280 55.803 0.118 0.000 0.859 1101 Q CB 0.069 28.852 28.738 0.073 0.000 0.946 1101 Q HN 0.049 nan 8.270 nan 0.000 0.474 1102 E N -0.514 119.737 120.200 0.085 0.000 2.371 1102 E HA 0.030 4.379 4.350 -0.001 0.000 0.194 1102 E C 1.150 177.800 176.600 0.083 0.000 1.012 1102 E CA 0.450 56.890 56.400 0.066 0.000 0.860 1102 E CB 0.153 29.883 29.700 0.049 0.000 0.811 1102 E HN 0.121 nan 8.360 nan 0.000 0.502 1103 R N -0.505 120.074 120.500 0.130 0.000 2.317 1103 R HA 0.181 4.520 4.340 -0.001 0.000 0.208 1103 R C 1.156 177.516 176.300 0.100 0.000 0.914 1103 R CA 0.558 56.741 56.100 0.139 0.000 1.060 1103 R CB 0.448 30.895 30.300 0.245 0.000 1.015 1103 R HN 0.285 nan 8.270 nan 0.000 0.498 1104 G N 1.812 110.668 108.800 0.093 0.000 3.639 1104 G HA2 -0.447 3.513 3.960 -0.001 0.000 0.224 1104 G HA3 -0.447 3.513 3.960 -0.001 0.000 0.224 1104 G C 1.011 175.934 174.900 0.039 0.000 1.339 1104 G CA 0.540 45.673 45.100 0.056 0.000 0.933 1104 G HN 0.263 nan 8.290 nan 0.000 0.568 1105 L N 0.261 121.485 121.223 0.002 0.000 2.239 1105 L HA -0.295 4.044 4.340 -0.001 0.000 0.242 1105 L C 1.839 178.674 176.870 -0.059 0.000 1.130 1105 L CA 2.302 57.094 54.840 -0.079 0.000 0.852 1105 L CB -1.296 40.626 42.059 -0.229 0.000 0.959 1105 L HN 0.410 nan 8.230 nan 0.000 0.447 1106 V N -0.701 119.217 119.914 0.006 0.000 2.686 1106 V HA 0.589 4.708 4.120 -0.001 0.000 0.295 1106 V C 0.630 176.758 176.094 0.056 0.000 1.057 1106 V CA 0.239 62.565 62.300 0.043 0.000 1.012 1106 V CB 0.745 32.662 31.823 0.156 0.000 1.006 1106 V HN 0.680 nan 8.190 nan 0.000 0.477 1111 V N 2.334 122.221 119.914 -0.044 0.000 2.944 1111 V HA 0.200 4.319 4.120 -0.001 0.000 0.259 1111 V C -2.152 173.923 176.094 -0.033 0.000 0.849 1111 V CA -1.081 61.184 62.300 -0.058 0.000 0.976 1111 V CB 1.638 33.409 31.823 -0.087 0.000 0.997 1111 V HN 0.066 nan 8.190 nan 0.000 0.498 1112 P HA 0.283 nan 4.420 nan 0.000 0.275 1112 P C -2.563 174.757 177.300 0.034 0.000 1.270 1112 P CA -1.022 62.085 63.100 0.011 0.000 0.791 1112 P CB -0.109 31.597 31.700 0.011 0.000 1.089 1113 P HA -0.009 nan 4.420 nan 0.000 0.267 1113 P C -0.082 177.288 177.300 0.117 0.000 1.200 1113 P CA 0.177 63.351 63.100 0.123 0.000 0.772 1113 P CB 0.232 32.002 31.700 0.117 0.000 0.855 1114 V N 4.805 124.830 119.914 0.185 0.000 2.763 1114 V HA 0.082 4.202 4.120 -0.001 0.000 0.306 1114 V C 1.191 177.369 176.094 0.140 0.000 1.059 1114 V CA 0.475 62.869 62.300 0.157 0.000 1.138 1114 V CB -0.555 31.401 31.823 0.222 0.000 0.940 1114 V HN 0.585 nan 8.190 nan 0.000 0.489 1115 R N 3.647 124.206 120.500 0.098 0.000 2.740 1115 R HA 0.717 5.057 4.340 -0.001 0.000 0.273 1115 R C -1.337 175.037 176.300 0.123 0.000 0.998 1115 R CA -0.616 55.510 56.100 0.044 0.000 0.900 1115 R CB 2.406 32.704 30.300 -0.003 0.000 1.223 1115 R HN 0.659 nan 8.270 nan 0.000 0.466 1116 F N -1.395 118.606 119.950 0.085 0.000 2.613 1116 F HA 0.649 5.176 4.527 -0.001 0.000 0.314 1116 F C -0.884 174.969 175.800 0.088 0.000 1.075 1116 F CA -1.431 56.625 58.000 0.093 0.000 0.945 1116 F CB 1.444 40.542 39.000 0.163 0.000 1.310 1116 F HN 0.189 nan 8.300 nan 0.000 0.467 1117 R N 1.508 122.283 120.500 0.458 0.000 2.393 1117 R HA 0.617 4.957 4.340 -0.001 0.000 0.310 1117 R C -1.505 175.059 176.300 0.440 0.000 0.968 1117 R CA -0.713 55.579 56.100 0.319 0.000 0.867 1117 R CB 1.564 31.971 30.300 0.179 0.000 1.124 1117 R HN 0.911 nan 8.270 nan 0.000 0.450 1118 C N 2.292 121.824 119.300 0.385 0.000 2.408 1118 C HA 0.797 5.257 4.460 -0.001 0.000 0.321 1118 C C 0.163 175.285 174.990 0.220 0.000 1.245 1118 C CA -0.233 58.984 59.018 0.332 0.000 1.523 1118 C CB 0.640 28.637 27.740 0.429 0.000 2.178 1118 C HN 0.965 nan 8.230 nan 0.000 0.488 1119 G N 5.826 114.757 108.800 0.218 0.000 2.590 1119 G HA2 0.749 4.708 3.960 -0.001 0.000 0.310 1119 G HA3 0.749 4.708 3.960 -0.001 0.000 0.310 1119 G C -1.338 173.681 174.900 0.198 0.000 1.347 1119 G CA -0.378 44.838 45.100 0.193 0.000 0.963 1119 G HN 0.825 nan 8.290 nan 0.000 0.494 1120 I N 1.027 121.691 120.570 0.156 0.000 2.608 1120 I HA 0.496 4.666 4.170 -0.001 0.000 0.295 1120 I C -0.799 175.433 176.117 0.193 0.000 1.049 1120 I CA -0.935 60.444 61.300 0.131 0.000 1.063 1120 I CB 2.796 40.824 38.000 0.047 0.000 1.248 1120 I HN 0.639 nan 8.210 nan 0.000 0.424 1121 H N 4.045 123.149 119.070 0.057 0.000 3.046 1121 H HA 0.402 4.958 4.556 -0.001 0.000 0.363 1121 H C -1.672 173.683 175.328 0.045 0.000 1.203 1121 H CA -0.509 55.574 56.048 0.058 0.000 1.169 1121 H CB 2.001 31.812 29.762 0.081 0.000 1.851 1121 H HN 0.580 nan 8.280 nan 0.000 0.546 1122 Q N 3.216 122.587 119.800 -0.715 0.000 2.353 1122 Q HA 0.674 5.014 4.340 -0.001 0.000 0.268 1122 Q C -1.061 174.549 176.000 -0.649 0.000 1.045 1122 Q CA -0.386 55.137 55.803 -0.467 0.000 0.811 1122 Q CB 1.831 30.452 28.738 -0.194 0.000 1.305 1122 Q HN 1.003 nan 8.270 nan 0.000 0.447 1123 G N 2.103 110.738 108.800 -0.276 0.000 2.322 1123 G HA2 0.252 4.212 3.960 -0.001 0.000 0.295 1123 G HA3 0.252 4.212 3.960 -0.001 0.000 0.295 1123 G C -1.360 173.536 174.900 -0.007 0.000 1.369 1123 G CA -0.940 44.099 45.100 -0.102 0.000 0.821 1123 G HN 0.459 nan 8.290 nan 0.000 0.536 1124 M N 0.525 120.146 119.600 0.035 0.000 2.238 1124 M HA 0.659 5.139 4.480 -0.001 0.000 0.347 1124 M C 0.472 176.800 176.300 0.047 0.000 1.173 1124 M CA -0.160 55.163 55.300 0.039 0.000 1.147 1124 M CB 0.547 33.173 32.600 0.044 0.000 1.547 1124 M HN 1.425 nan 8.290 nan 0.000 0.455 1125 A N 2.514 125.357 122.820 0.038 0.000 2.605 1125 A HA 0.650 4.970 4.320 -0.001 0.000 0.294 1125 A C -1.282 176.326 177.584 0.040 0.000 1.062 1125 A CA -0.767 51.290 52.037 0.032 0.000 0.682 1125 A CB 1.127 20.137 19.000 0.018 0.000 1.278 1125 A HN 0.475 nan 8.150 nan 0.000 0.410 1126 V N 1.501 121.448 119.914 0.055 0.000 2.432 1126 V HA 0.465 4.585 4.120 -0.001 0.000 0.271 1126 V C -0.049 176.136 176.094 0.151 0.000 1.046 1126 V CA -0.250 62.128 62.300 0.130 0.000 0.945 1126 V CB 0.846 32.806 31.823 0.229 0.000 0.992 1126 V HN 0.636 nan 8.190 nan 0.000 0.471 1127 V N 4.138 124.126 119.914 0.122 0.000 2.628 1127 V HA 1.049 5.168 4.120 -0.001 0.000 0.306 1127 V C 0.559 176.689 176.094 0.061 0.000 1.045 1127 V CA 0.451 62.773 62.300 0.036 0.000 0.905 1127 V CB 1.365 33.171 31.823 -0.029 0.000 0.997 1127 V HN 1.211 nan 8.190 nan 0.000 0.436 1128 G N 2.673 111.433 108.800 -0.066 0.000 2.339 1128 G HA2 0.146 4.105 3.960 -0.001 0.000 0.275 1128 G HA3 0.146 4.105 3.960 -0.001 0.000 0.275 1128 G C -1.696 173.230 174.900 0.043 0.000 1.323 1128 G CA -1.068 44.048 45.100 0.027 0.000 0.927 1128 G HN 0.606 nan 8.290 nan 0.000 0.486 1129 L N 0.865 122.091 121.223 0.006 0.000 2.283 1129 L HA 0.565 4.905 4.340 -0.001 0.000 0.287 1129 L C -0.641 176.142 176.870 -0.145 0.000 1.073 1129 L CA -0.295 54.571 54.840 0.043 0.000 0.822 1129 L CB 0.287 42.376 42.059 0.050 0.000 1.186 1129 L HN 0.319 nan 8.230 nan 0.000 0.436 1130 F N 1.651 121.595 119.950 -0.011 0.000 2.492 1130 F HA 0.847 5.374 4.527 -0.001 0.000 0.327 1130 F C 0.873 176.673 175.800 -0.000 0.000 1.079 1130 F CA -0.164 57.827 58.000 -0.014 0.000 0.967 1130 F CB 2.015 40.995 39.000 -0.033 0.000 1.169 1130 F HN 0.577 nan 8.300 nan 0.000 0.472 1131 G N 0.706 109.609 108.800 0.173 0.000 2.250 1131 G HA2 0.252 4.212 3.960 -0.001 0.000 0.252 1131 G HA3 0.252 4.212 3.960 -0.001 0.000 0.252 1131 G C -1.195 173.740 174.900 0.058 0.000 1.325 1131 G CA -0.520 44.643 45.100 0.105 0.000 1.091 1131 G HN 0.985 nan 8.290 nan 0.000 0.476 1132 S N -0.903 114.823 115.700 0.044 0.000 2.690 1132 S HA 0.569 5.039 4.470 -0.001 0.000 0.291 1132 S C 0.666 175.278 174.600 0.020 0.000 1.138 1132 S CA -0.041 58.175 58.200 0.028 0.000 1.013 1132 S CB 1.891 65.106 63.200 0.026 0.000 1.053 1132 S HN 0.750 nan 8.310 nan 0.000 0.539 1133 Q N 0.299 120.106 119.800 0.012 0.000 2.476 1133 Q HA 0.012 4.351 4.340 -0.001 0.000 0.215 1133 Q C 0.039 176.046 176.000 0.011 0.000 0.966 1133 Q CA 0.594 56.402 55.803 0.007 0.000 0.976 1133 Q CB -0.194 28.545 28.738 0.003 0.000 0.988 1133 Q HN 0.694 nan 8.270 nan 0.000 0.526 1134 E N -0.371 119.839 120.200 0.017 0.000 3.275 1134 E HA 0.093 4.443 4.350 -0.001 0.000 0.182 1134 E C -0.018 176.596 176.600 0.024 0.000 1.217 1134 E CA -0.154 56.256 56.400 0.018 0.000 1.276 1134 E CB 0.198 29.909 29.700 0.018 0.000 1.980 1134 E HN -0.128 nan 8.360 nan 0.000 0.516 1135 R N 1.913 122.430 120.500 0.029 0.000 2.204 1135 R HA 0.457 4.797 4.340 -0.001 0.000 0.341 1135 R C -1.309 175.018 176.300 0.046 0.000 1.035 1135 R CA -0.302 55.819 56.100 0.036 0.000 0.887 1135 R CB 0.211 30.532 30.300 0.035 0.000 1.114 1135 R HN 0.252 nan 8.270 nan 0.000 0.473 1136 S N 2.405 118.136 115.700 0.052 0.000 2.549 1136 S HA 0.669 5.138 4.470 -0.001 0.000 0.280 1136 S C -1.246 173.405 174.600 0.085 0.000 1.109 1136 S CA -1.022 57.221 58.200 0.070 0.000 0.905 1136 S CB 2.186 65.421 63.200 0.058 0.000 1.081 1136 S HN 0.507 nan 8.310 nan 0.000 0.477 1137 D N 0.718 121.187 120.400 0.114 0.000 2.732 1137 D HA 0.341 4.980 4.640 -0.001 0.000 0.229 1137 D C -1.547 174.865 176.300 0.186 0.000 1.152 1137 D CA -0.391 53.686 54.000 0.128 0.000 0.854 1137 D CB 1.892 42.744 40.800 0.087 0.000 1.590 1137 D HN 0.518 nan 8.370 nan 0.000 0.468 1138 F N 1.655 121.635 119.950 0.049 0.000 2.445 1138 F HA 0.376 4.902 4.527 -0.001 0.000 0.359 1138 F C 0.255 176.085 175.800 0.050 0.000 1.101 1138 F CA 0.632 58.669 58.000 0.062 0.000 1.177 1138 F CB 0.829 39.838 39.000 0.015 0.000 1.110 1138 F HN 0.122 nan 8.300 nan 0.000 0.522 1139 T N 3.871 118.128 114.554 -0.495 0.000 2.711 1139 T HA 0.764 5.114 4.350 -0.001 0.000 0.302 1139 T C -1.707 172.721 174.700 -0.453 0.000 1.373 1139 T CA -0.335 61.523 62.100 -0.403 0.000 1.000 1139 T CB 0.992 69.734 68.868 -0.210 0.000 1.483 1139 T HN 0.838 nan 8.240 nan 0.000 0.499 1140 A N 1.506 124.133 122.820 -0.322 0.000 2.350 1140 A HA 0.894 5.214 4.320 -0.001 0.000 0.324 1140 A C -1.046 176.382 177.584 -0.259 0.000 1.118 1140 A CA -0.625 51.266 52.037 -0.244 0.000 0.783 1140 A CB 0.584 19.494 19.000 -0.150 0.000 1.236 1140 A HN 0.754 nan 8.150 nan 0.000 0.457 1141 I N 0.769 121.186 120.570 -0.254 0.000 2.686 1141 I HA 0.739 4.908 4.170 -0.001 0.000 0.295 1141 I C 0.354 176.413 176.117 -0.097 0.000 1.114 1141 I CA -0.165 60.985 61.300 -0.250 0.000 1.038 1141 I CB 2.674 40.373 38.000 -0.502 0.000 1.238 1141 I HN 1.134 nan 8.210 nan 0.000 0.420 1142 G N 4.820 113.587 108.800 -0.056 0.000 2.339 1142 G HA2 0.042 4.002 3.960 -0.001 0.000 0.381 1142 G HA3 0.042 4.002 3.960 -0.001 0.000 0.381 1142 G C -2.948 171.964 174.900 0.020 0.000 1.400 1142 G CA -0.822 44.276 45.100 -0.004 0.000 1.002 1142 G HN 0.349 nan 8.290 nan 0.000 0.633 1143 P HA -0.047 nan 4.420 nan 0.000 0.217 1143 P C 2.076 179.412 177.300 0.060 0.000 1.148 1143 P CA 2.005 65.124 63.100 0.033 0.000 0.828 1143 P CB 0.149 31.869 31.700 0.033 0.000 0.783 1144 S N -0.807 114.961 115.700 0.114 0.000 2.370 1144 S HA -0.123 4.347 4.470 -0.001 0.000 0.226 1144 S C 1.969 176.715 174.600 0.242 0.000 1.033 1144 S CA 1.317 59.661 58.200 0.240 0.000 1.011 1144 S CB -1.199 62.142 63.200 0.235 0.000 0.852 1144 S HN -0.009 nan 8.310 nan 0.000 0.457 1145 V N 2.719 122.731 119.914 0.164 0.000 2.295 1145 V HA -0.188 3.932 4.120 -0.001 0.000 0.246 1145 V C 2.015 178.222 176.094 0.187 0.000 1.049 1145 V CA 1.792 64.219 62.300 0.212 0.000 1.024 1145 V CB -1.033 30.877 31.823 0.145 0.000 0.648 1145 V HN 0.385 nan 8.190 nan 0.000 0.447 1146 N N 0.465 119.208 118.700 0.071 0.000 2.061 1146 N HA -0.146 4.594 4.740 -0.001 0.000 0.193 1146 N C 1.684 177.177 175.510 -0.028 0.000 1.030 1146 N CA 1.659 54.707 53.050 -0.004 0.000 0.856 1146 N CB -0.451 38.026 38.487 -0.016 0.000 1.023 1146 N HN 0.447 nan 8.380 nan 0.000 0.424 1147 I N 0.433 120.982 120.570 -0.035 0.000 2.226 1147 I HA -0.247 3.922 4.170 -0.001 0.000 0.245 1147 I C 2.214 178.299 176.117 -0.053 0.000 1.100 1147 I CA 0.998 62.230 61.300 -0.114 0.000 1.374 1147 I CB -0.346 37.457 38.000 -0.329 0.000 1.057 1147 I HN 0.137 nan 8.210 nan 0.000 0.413 1148 A N 0.813 123.684 122.820 0.085 0.000 1.877 1148 A HA -0.161 4.159 4.320 -0.001 0.000 0.216 1148 A C 2.558 180.256 177.584 0.191 0.000 1.186 1148 A CA 1.891 54.082 52.037 0.257 0.000 0.620 1148 A CB -0.824 18.461 19.000 0.474 0.000 0.822 1148 A HN 0.426 nan 8.150 nan 0.000 0.443 1149 A N -0.644 122.135 122.820 -0.068 0.000 1.902 1149 A HA -0.136 4.184 4.320 -0.001 0.000 0.217 1149 A C 2.222 179.667 177.584 -0.232 0.000 1.181 1149 A CA 1.432 53.139 52.037 -0.551 0.000 0.623 1149 A CB -0.436 18.092 19.000 -0.787 0.000 0.818 1149 A HN 0.376 nan 8.150 nan 0.000 0.443 1150 R N -0.465 119.956 120.500 -0.131 0.000 2.092 1150 R HA 0.009 4.349 4.340 -0.001 0.000 0.231 1150 R C 2.062 178.341 176.300 -0.035 0.000 1.119 1150 R CA 0.955 57.008 56.100 -0.077 0.000 0.970 1150 R CB -0.942 29.321 30.300 -0.061 0.000 0.864 1150 R HN 0.589 nan 8.270 nan 0.000 0.440 1151 L N 0.914 122.130 121.223 -0.011 0.000 2.046 1151 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 1151 L C 2.877 179.773 176.870 0.044 0.000 1.077 1151 L CA 1.355 56.208 54.840 0.023 0.000 0.747 1151 L CB -0.487 41.601 42.059 0.048 0.000 0.896 1151 L HN 0.213 nan 8.230 nan 0.000 0.432 1152 Q N 0.653 120.487 119.800 0.057 0.000 2.124 1152 Q HA -0.247 4.093 4.340 -0.001 0.000 0.202 1152 Q C 1.778 177.808 176.000 0.050 0.000 0.977 1152 Q CA 1.782 57.635 55.803 0.085 0.000 0.850 1152 Q CB -0.021 28.787 28.738 0.116 0.000 0.901 1152 Q HN 0.594 nan 8.270 nan 0.000 0.429 1153 E N -0.404 119.798 120.200 0.002 0.000 2.274 1153 E HA -0.056 4.294 4.350 -0.001 0.000 0.194 1153 E C 1.504 178.111 176.600 0.012 0.000 0.996 1153 E CA 0.672 57.072 56.400 -0.001 0.000 0.840 1153 E CB 0.086 29.767 29.700 -0.033 0.000 0.772 1153 E HN 0.413 nan 8.360 nan 0.000 0.491 1154 A N 1.009 123.838 122.820 0.014 0.000 2.238 1154 A HA 0.035 4.355 4.320 -0.001 0.000 0.210 1154 A C 1.271 178.872 177.584 0.028 0.000 1.179 1154 A CA 0.168 52.216 52.037 0.018 0.000 0.827 1154 A CB 0.272 19.281 19.000 0.015 0.000 0.856 1154 A HN 0.081 nan 8.150 nan 0.000 0.488 1155 T N 0.257 114.835 114.554 0.039 0.000 2.913 1155 T HA 0.553 4.902 4.350 -0.001 0.000 0.287 1155 T C 0.403 175.126 174.700 0.038 0.000 1.008 1155 T CA 0.052 62.178 62.100 0.043 0.000 1.067 1155 T CB 0.736 69.641 68.868 0.063 0.000 0.996 1155 T HN 0.523 nan 8.240 nan 0.000 0.513 1156 A N 5.208 128.044 122.820 0.027 0.000 2.366 1156 A HA 0.549 4.869 4.320 -0.001 0.000 0.249 1156 A C -2.180 175.411 177.584 0.012 0.000 1.084 1156 A CA -1.328 50.719 52.037 0.017 0.000 0.794 1156 A CB -0.293 18.711 19.000 0.007 0.000 1.034 1156 A HN 0.728 nan 8.150 nan 0.000 0.491 1157 P HA 0.019 nan 4.420 nan 0.000 0.268 1157 P C -0.298 176.960 177.300 -0.070 0.000 1.205 1157 P CA 0.232 63.323 63.100 -0.014 0.000 0.771 1157 P CB 0.122 31.819 31.700 -0.006 0.000 0.858 1158 N N -0.922 117.679 118.700 -0.164 0.000 2.747 1158 N HA -0.138 4.601 4.740 -0.001 0.000 0.249 1158 N C -0.294 175.105 175.510 -0.185 0.000 1.107 1158 N CA 0.558 53.435 53.050 -0.287 0.000 0.707 1158 N CB -0.960 37.404 38.487 -0.204 0.000 1.054 1158 N HN 0.698 nan 8.380 nan 0.000 0.555 1159 S N -0.415 115.224 115.700 -0.102 0.000 2.704 1159 S HA 0.831 5.300 4.470 -0.001 0.000 0.296 1159 S C -0.511 174.109 174.600 0.034 0.000 1.138 1159 S CA -0.891 57.291 58.200 -0.030 0.000 0.875 1159 S CB 2.482 65.678 63.200 -0.006 0.000 1.151 1159 S HN 0.198 nan 8.310 nan 0.000 0.500 1160 I N 1.351 121.951 120.570 0.051 0.000 2.448 1160 I HA 0.366 4.535 4.170 -0.001 0.000 0.281 1160 I C -0.721 175.437 176.117 0.069 0.000 1.027 1160 I CA -0.294 61.059 61.300 0.088 0.000 1.111 1160 I CB 1.588 39.639 38.000 0.085 0.000 1.236 1160 I HN 0.610 nan 8.210 nan 0.000 0.452 1161 M N 8.337 127.985 119.600 0.079 0.000 2.205 1161 M HA 0.649 5.129 4.480 -0.001 0.000 0.344 1161 M C -0.956 175.389 176.300 0.075 0.000 1.085 1161 M CA -0.596 54.742 55.300 0.063 0.000 1.001 1161 M CB 1.437 34.071 32.600 0.056 0.000 1.626 1161 M HN 0.469 nan 8.290 nan 0.000 0.442 1162 V N 1.986 121.939 119.914 0.065 0.000 3.074 1162 V HA 0.829 4.949 4.120 -0.001 0.000 0.314 1162 V C -0.158 175.985 176.094 0.081 0.000 1.117 1162 V CA -0.651 61.700 62.300 0.084 0.000 1.014 1162 V CB 1.557 33.425 31.823 0.075 0.000 1.057 1162 V HN 0.942 nan 8.190 nan 0.000 0.438 1163 S N 1.945 117.728 115.700 0.139 0.000 2.634 1163 S HA 0.619 5.089 4.470 -0.001 0.000 0.261 1163 S C 1.422 176.077 174.600 0.092 0.000 1.271 1163 S CA 0.073 58.352 58.200 0.133 0.000 0.985 1163 S CB 1.109 64.508 63.200 0.331 0.000 0.968 1163 S HN 1.987 nan 8.310 nan 0.000 0.568 1164 A N 0.806 123.650 122.820 0.041 0.000 1.933 1164 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 1164 A C 2.146 179.752 177.584 0.036 0.000 1.175 1164 A CA 1.888 53.924 52.037 -0.000 0.000 0.628 1164 A CB -1.090 17.877 19.000 -0.055 0.000 0.814 1164 A HN 0.782 nan 8.150 nan 0.000 0.444 1165 M N -0.652 118.999 119.600 0.085 0.000 2.202 1165 M HA -0.111 4.369 4.480 -0.001 0.000 0.262 1165 M C 1.889 178.290 176.300 0.169 0.000 1.063 1165 M CA 1.228 56.579 55.300 0.086 0.000 1.097 1165 M CB -0.590 32.054 32.600 0.074 0.000 1.382 1165 M HN 0.210 nan 8.290 nan 0.000 0.413 1166 V N -0.764 119.248 119.914 0.163 0.000 2.331 1166 V HA -0.074 4.045 4.120 -0.001 0.000 0.242 1166 V C 2.475 178.700 176.094 0.217 0.000 1.034 1166 V CA 1.506 63.927 62.300 0.201 0.000 1.027 1166 V CB -1.342 30.542 31.823 0.103 0.000 0.667 1166 V HN 0.481 nan 8.190 nan 0.000 0.457 1167 A N 0.708 123.593 122.820 0.107 0.000 2.032 1167 A HA -0.329 3.990 4.320 -0.001 0.000 0.221 1167 A C 2.226 179.832 177.584 0.037 0.000 1.165 1167 A CA 2.165 54.240 52.037 0.062 0.000 0.645 1167 A CB -0.697 18.314 19.000 0.019 0.000 0.807 1167 A HN 0.776 nan 8.150 nan 0.000 0.453 1168 Q N -1.757 118.036 119.800 -0.013 0.000 2.368 1168 Q HA -0.196 4.143 4.340 -0.001 0.000 0.210 1168 Q C 1.003 176.872 176.000 -0.219 0.000 0.982 1168 Q CA 1.859 57.567 55.803 -0.158 0.000 0.884 1168 Q CB -0.443 28.124 28.738 -0.285 0.000 0.933 1168 Q HN 0.757 nan 8.270 nan 0.000 0.460 1169 Y N -0.132 120.154 120.300 -0.022 0.000 2.458 1169 Y HA 0.293 4.842 4.550 -0.001 0.000 0.256 1169 Y C 0.234 176.121 175.900 -0.021 0.000 1.159 1169 Y CA -0.506 57.581 58.100 -0.023 0.000 1.261 1169 Y CB 1.051 39.493 38.460 -0.030 0.000 1.119 1169 Y HN -0.100 nan 8.280 nan 0.000 0.524 1170 V N 2.176 122.157 119.914 0.113 0.000 2.472 1170 V HA 0.301 4.420 4.120 -0.001 0.000 0.290 1170 V C -2.222 173.889 176.094 0.029 0.000 1.037 1170 V CA -2.581 59.756 62.300 0.062 0.000 0.908 1170 V CB 1.270 33.123 31.823 0.049 0.000 0.985 1170 V HN -0.074 nan 8.190 nan 0.000 0.454 1171 P HA 0.103 nan 4.420 nan 0.000 0.268 1171 P C 0.450 177.754 177.300 0.006 0.000 1.204 1171 P CA -0.040 63.067 63.100 0.011 0.000 0.768 1171 P CB 0.472 32.178 31.700 0.011 0.000 0.842 1172 D N 2.358 122.758 120.400 -0.001 0.000 2.271 1172 D HA -0.218 4.422 4.640 -0.001 0.000 0.207 1172 D C 1.500 177.800 176.300 0.000 0.000 0.983 1172 D CA 1.159 55.158 54.000 -0.003 0.000 0.878 1172 D CB -0.001 40.795 40.800 -0.007 0.000 0.920 1172 D HN 0.650 nan 8.370 nan 0.000 0.479 1173 E N 1.292 121.493 120.200 0.002 0.000 2.160 1173 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 1173 E C 0.991 177.593 176.600 0.004 0.000 0.991 1173 E CA 1.010 57.411 56.400 0.002 0.000 0.810 1173 E CB 0.038 29.740 29.700 0.003 0.000 0.742 1173 E HN 0.338 nan 8.360 nan 0.000 0.466 1174 E N 0.110 120.314 120.200 0.006 0.000 2.463 1174 E HA 0.090 4.440 4.350 -0.001 0.000 0.193 1174 E C -0.181 176.424 176.600 0.008 0.000 1.041 1174 E CA -0.341 56.063 56.400 0.007 0.000 0.879 1174 E CB 0.583 30.288 29.700 0.010 0.000 0.997 1174 E HN 0.233 nan 8.360 nan 0.000 0.478 1175 I N 2.119 122.692 120.570 0.006 0.000 2.308 1175 I HA 0.086 4.255 4.170 -0.001 0.000 0.293 1175 I C 1.301 177.420 176.117 0.003 0.000 1.078 1175 I CA 0.085 61.388 61.300 0.004 0.000 1.292 1175 I CB 0.277 38.277 38.000 -0.000 0.000 1.423 1175 I HN 0.113 nan 8.210 nan 0.000 0.493 1176 I N 4.687 125.259 120.570 0.004 0.000 2.252 1176 I HA -0.146 4.024 4.170 -0.001 0.000 0.245 1176 I C 1.074 177.193 176.117 0.003 0.000 1.102 1176 I CA 1.142 62.444 61.300 0.004 0.000 1.385 1176 I CB 0.057 38.060 38.000 0.004 0.000 1.064 1176 I HN 0.512 nan 8.210 nan 0.000 0.414 1177 K N 0.513 120.915 120.400 0.003 0.000 2.542 1177 K HA 0.454 4.773 4.320 -0.001 0.000 0.259 1177 K C -1.121 175.477 176.600 -0.004 0.000 0.932 1177 K CA -0.623 55.665 56.287 0.002 0.000 0.820 1177 K CB 1.718 34.222 32.500 0.006 0.000 1.345 1177 K HN -0.123 nan 8.250 nan 0.000 0.432 1178 R N 2.526 123.022 120.500 -0.007 0.000 2.343 1178 R HA 0.320 4.660 4.340 -0.001 0.000 0.320 1178 R C -1.201 175.092 176.300 -0.012 0.000 0.956 1178 R CA -0.736 55.351 56.100 -0.022 0.000 0.836 1178 R CB 1.858 32.141 30.300 -0.029 0.000 1.151 1178 R HN 0.691 nan 8.270 nan 0.000 0.450 1179 E N 3.365 123.551 120.200 -0.022 0.000 2.354 1179 E HA 0.181 4.531 4.350 -0.001 0.000 0.283 1179 E C -1.471 175.145 176.600 0.026 0.000 0.938 1179 E CA -0.668 55.745 56.400 0.022 0.000 0.777 1179 E CB 1.326 31.049 29.700 0.038 0.000 1.222 1179 E HN 0.239 nan 8.360 nan 0.000 0.423 1180 F N 3.637 123.591 119.950 0.007 0.000 2.399 1180 F HA 0.465 4.991 4.527 -0.001 0.000 0.342 1180 F C -0.322 175.480 175.800 0.003 0.000 1.106 1180 F CA 0.043 58.047 58.000 0.005 0.000 1.196 1180 F CB 0.606 39.609 39.000 0.004 0.000 1.163 1180 F HN 0.347 nan 8.300 nan 0.000 0.547 1181 L N 3.574 125.002 121.223 0.342 0.000 2.424 1181 L HA 0.409 4.748 4.340 -0.001 0.000 0.258 1181 L C -0.903 176.051 176.870 0.140 0.000 0.995 1181 L CA -0.915 54.029 54.840 0.172 0.000 0.821 1181 L CB 2.521 44.638 42.059 0.096 0.000 1.383 1181 L HN 0.427 nan 8.230 nan 0.000 0.410 1182 E N 2.903 123.146 120.200 0.071 0.000 2.134 1182 E HA 0.546 4.895 4.350 -0.001 0.000 0.278 1182 E C -1.251 175.364 176.600 0.025 0.000 0.959 1182 E CA -0.492 55.931 56.400 0.038 0.000 0.783 1182 E CB 2.040 31.747 29.700 0.011 0.000 1.095 1182 E HN 0.332 nan 8.360 nan 0.000 0.399 1183 L N 2.025 123.258 121.223 0.017 0.000 2.334 1183 L HA 0.466 4.806 4.340 -0.001 0.000 0.270 1183 L C 0.348 177.214 176.870 -0.007 0.000 1.018 1183 L CA -1.181 53.660 54.840 0.001 0.000 0.811 1183 L CB 0.842 42.896 42.059 -0.009 0.000 1.271 1183 L HN 0.200 nan 8.230 nan 0.000 0.443 1184 K N 0.813 121.205 120.400 -0.014 0.000 2.270 1184 K HA 0.307 4.627 4.320 -0.001 0.000 0.276 1184 K C 0.782 177.370 176.600 -0.021 0.000 1.023 1184 K CA 0.835 57.112 56.287 -0.016 0.000 0.955 1184 K CB 0.981 33.470 32.500 -0.018 0.000 0.975 1184 K HN 0.801 nan 8.250 nan 0.000 0.471 1185 G N 2.977 111.767 108.800 -0.018 0.000 2.199 1185 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.254 1185 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.254 1185 G C 0.020 174.910 174.900 -0.016 0.000 0.982 1185 G CA 0.165 45.254 45.100 -0.019 0.000 0.632 1185 G HN 0.449 nan 8.290 nan 0.000 0.529 1186 I N 1.592 122.154 120.570 -0.013 0.000 2.418 1186 I HA 0.378 4.547 4.170 -0.001 0.000 0.287 1186 I C 0.390 176.505 176.117 -0.003 0.000 1.008 1186 I CA -1.209 60.086 61.300 -0.008 0.000 1.104 1186 I CB 1.355 39.348 38.000 -0.011 0.000 1.264 1186 I HN -0.078 nan 8.210 nan 0.000 0.438 1187 D N 3.646 124.046 120.400 -0.001 0.000 2.096 1187 D HA -0.049 4.590 4.640 -0.001 0.000 0.214 1187 D C 0.425 176.723 176.300 -0.003 0.000 0.974 1187 D CA 0.850 54.847 54.000 -0.004 0.000 0.890 1187 D CB 0.199 40.997 40.800 -0.003 0.000 1.016 1187 D HN 0.439 nan 8.370 nan 0.000 0.447 1188 E N 2.094 122.297 120.200 0.004 0.000 2.568 1188 E HA 0.023 4.373 4.350 -0.001 0.000 0.262 1188 E C -1.959 174.662 176.600 0.034 0.000 0.961 1188 E CA -0.735 55.669 56.400 0.007 0.000 0.945 1188 E CB 0.005 29.721 29.700 0.027 0.000 0.924 1188 E HN 0.070 nan 8.360 nan 0.000 0.467 1189 P HA -0.038 nan 4.420 nan 0.000 0.272 1189 P C -0.682 176.814 177.300 0.327 0.000 1.243 1189 P CA 0.006 63.165 63.100 0.099 0.000 0.803 1189 P CB 0.527 32.103 31.700 -0.206 0.000 0.974 1190 V N 0.942 121.107 119.914 0.418 0.000 2.623 1190 V HA 0.276 4.395 4.120 -0.001 0.000 0.304 1190 V C -0.233 175.862 176.094 0.001 0.000 1.054 1190 V CA -0.639 61.793 62.300 0.219 0.000 0.882 1190 V CB 1.715 33.578 31.823 0.067 0.000 1.002 1190 V HN 0.459 nan 8.190 nan 0.000 0.424 1191 M N 5.675 125.076 119.600 -0.332 0.000 2.266 1191 M HA 0.364 4.843 4.480 -0.001 0.000 0.340 1191 M C 0.311 176.477 176.300 -0.224 0.000 1.486 1191 M CA 0.439 55.387 55.300 -0.587 0.000 1.209 1191 M CB 0.314 32.570 32.600 -0.573 0.000 1.714 1191 M HN 0.916 nan 8.290 nan 0.000 0.459 1192 T N 1.933 116.394 114.554 -0.154 0.000 2.940 1192 T HA 0.823 5.173 4.350 -0.001 0.000 0.288 1192 T C -0.753 173.919 174.700 -0.046 0.000 1.033 1192 T CA -0.852 61.214 62.100 -0.056 0.000 1.033 1192 T CB 1.257 70.118 68.868 -0.012 0.000 1.079 1192 T HN 0.699 nan 8.240 nan 0.000 0.496 1193 C N 1.991 121.284 119.300 -0.011 0.000 2.642 1193 C HA 0.582 5.042 4.460 -0.001 0.000 0.344 1193 C C -0.174 174.824 174.990 0.014 0.000 1.110 1193 C CA -0.874 58.141 59.018 -0.004 0.000 1.298 1193 C CB 1.250 28.986 27.740 -0.006 0.000 1.827 1193 C HN 0.894 nan 8.230 nan 0.000 0.467 1194 V N 5.268 125.190 119.914 0.013 0.000 2.432 1194 V HA 0.372 4.492 4.120 -0.001 0.000 0.271 1194 V C 0.360 176.464 176.094 0.017 0.000 1.046 1194 V CA 0.009 62.320 62.300 0.019 0.000 0.945 1194 V CB 0.720 32.552 31.823 0.015 0.000 0.992 1194 V HN 0.762 nan 8.190 nan 0.000 0.471 1195 I N 1.979 122.562 120.570 0.022 0.000 2.577 1195 I HA 0.563 4.733 4.170 -0.001 0.000 0.305 1195 I C 0.347 176.473 176.117 0.016 0.000 0.986 1195 I CA -0.617 60.695 61.300 0.019 0.000 1.189 1195 I CB 1.265 39.279 38.000 0.023 0.000 1.355 1195 I HN 0.470 nan 8.210 nan 0.000 0.476 1196 N N 5.956 124.663 118.700 0.012 0.000 2.454 1196 N HA 0.110 4.850 4.740 -0.001 0.000 0.260 1196 N C -1.604 173.912 175.510 0.010 0.000 1.218 1196 N CA -1.310 51.745 53.050 0.008 0.000 0.904 1196 N CB 1.096 39.587 38.487 0.006 0.000 1.065 1196 N HN 0.530 nan 8.380 nan 0.000 0.462 1197 P HA -0.043 nan 4.420 nan 0.000 0.234 1197 P C -0.539 176.767 177.300 0.011 0.000 1.167 1197 P CA 0.818 63.924 63.100 0.010 0.000 0.763 1197 P CB 0.369 32.067 31.700 -0.003 0.000 0.835 1198 N N -0.439 118.265 118.700 0.008 0.000 2.312 1198 N HA 0.311 5.051 4.740 -0.001 0.000 0.296 1198 N C -0.427 175.087 175.510 0.007 0.000 1.193 1198 N CA -0.702 52.352 53.050 0.007 0.000 0.773 1198 N CB 1.998 40.487 38.487 0.004 0.000 1.435 1198 N HN -0.055 nan 8.380 nan 0.000 0.484 1199 M N 0.000 119.604 119.600 0.006 0.000 2.572 1199 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 1199 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1199 M CB 0.000 32.603 32.600 0.005 0.000 1.302 1199 M HN 0.000 nan 8.290 nan 0.000 0.411