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 1ywk_1_D DATA FIRST_RESID 999 DATA SEQUENCE QNMETRYTHS PADIRHYSTE QLRDEFLVEK VFIPGAISLT YTHNDRMIFG DATA SEQUENCE GVTPTTEELE IILDKELGVD YFLERRELGV INIGGPGFIE IDGAKETMKK DATA SEQUENCE QDGYYIGKET KHVRFSSENP DNPAKFYISC VPAHHKYPNV KISIDEITPM DATA SEQUENCE ETGDPLTLNQ RKIYQYIHPN VCESCQLQMG YTILEPGSAW NTXXXXXXXX DATA SEQUENCE RMEAYVYFDM EEDTRIFHMM GKPDETKHLV MSNEQAAISP SWSIHSGVGT DATA SEQUENCE SNYSFIWAMC GE 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 999 Q HA 0.000 nan 4.340 nan 0.000 0.214 999 Q C 0.000 175.951 176.000 -0.082 0.000 1.003 999 Q CA 0.000 55.759 55.803 -0.073 0.000 1.022 999 Q CB 0.000 28.688 28.738 -0.083 0.000 1.108 1000 N N 3.701 122.339 118.700 -0.103 0.000 2.452 1000 N HA 0.429 5.171 4.740 0.003 0.000 0.277 1000 N C -1.999 173.432 175.510 -0.132 0.000 1.078 1000 N CA -0.340 52.648 53.050 -0.104 0.000 0.947 1000 N CB 2.141 40.576 38.487 -0.087 0.000 1.655 1000 N HN 0.784 nan 8.380 nan 0.000 0.490 1001 M N 2.834 122.356 119.600 -0.130 0.000 2.067 1001 M HA 0.269 4.751 4.480 0.003 0.000 0.286 1001 M C -1.067 175.152 176.300 -0.135 0.000 0.922 1001 M CA -0.531 54.683 55.300 -0.145 0.000 0.937 1001 M CB 1.117 33.639 32.600 -0.131 0.000 1.550 1001 M HN 0.451 nan 8.290 nan 0.000 0.433 1002 E N 3.809 123.922 120.200 -0.146 0.000 2.194 1002 E HA 0.235 4.587 4.350 0.003 0.000 0.284 1002 E C -0.617 175.904 176.600 -0.132 0.000 1.035 1002 E CA -0.159 56.162 56.400 -0.131 0.000 0.836 1002 E CB 1.124 30.752 29.700 -0.120 0.000 1.070 1002 E HN 0.713 nan 8.360 nan 0.000 0.401 1003 T N 2.963 117.427 114.554 -0.150 0.000 2.909 1003 T HA 0.430 4.781 4.350 0.003 0.000 0.289 1003 T C -0.050 174.526 174.700 -0.206 0.000 1.005 1003 T CA -0.708 61.297 62.100 -0.159 0.000 1.084 1003 T CB 0.966 69.660 68.868 -0.290 0.000 0.975 1003 T HN 0.454 nan 8.240 nan 0.000 0.509 1004 R N 2.357 122.760 120.500 -0.161 0.000 2.514 1004 R HA 0.287 4.629 4.340 0.003 0.000 0.296 1004 R C -0.983 175.286 176.300 -0.052 0.000 1.012 1004 R CA -0.661 55.359 56.100 -0.133 0.000 0.897 1004 R CB 1.638 31.918 30.300 -0.033 0.000 1.184 1004 R HN 0.710 nan 8.270 nan 0.000 0.440 1005 Y N 0.913 121.296 120.300 0.137 0.000 2.357 1005 Y HA 0.055 4.607 4.550 0.003 0.000 0.340 1005 Y C 1.701 177.477 175.900 -0.207 0.000 1.260 1005 Y CA 0.168 58.308 58.100 0.066 0.000 1.425 1005 Y CB 0.757 39.189 38.460 -0.046 0.000 1.326 1005 Y HN 0.507 nan 8.280 nan 0.000 0.580 1006 T N -1.229 113.323 114.554 -0.003 0.000 2.927 1006 T HA 0.495 4.847 4.350 0.003 0.000 0.281 1006 T C -0.570 173.928 174.700 -0.337 0.000 0.998 1006 T CA -0.812 61.243 62.100 -0.076 0.000 1.019 1006 T CB 1.247 70.219 68.868 0.174 0.000 1.061 1006 T HN 0.578 nan 8.240 nan 0.000 0.518 1007 H N -0.341 118.970 119.070 0.402 0.000 3.043 1007 H HA 0.682 5.240 4.556 0.003 0.000 0.302 1007 H C -0.194 175.328 175.328 0.322 0.000 1.506 1007 H CA -0.791 55.448 56.048 0.318 0.000 1.282 1007 H CB 1.464 31.404 29.762 0.297 0.000 1.914 1007 H HN 0.854 nan 8.280 nan 0.000 0.625 1008 S N 0.558 116.352 115.700 0.157 0.000 2.607 1008 S HA 0.247 4.719 4.470 0.003 0.000 0.303 1008 S C -2.059 172.128 174.600 -0.689 0.000 1.086 1008 S CA -1.425 56.595 58.200 -0.300 0.000 0.995 1008 S CB 2.757 65.835 63.200 -0.204 0.000 1.084 1008 S HN 0.356 nan 8.310 nan 0.000 0.507 1009 P HA -0.136 nan 4.420 nan 0.000 0.220 1009 P C 1.244 178.247 177.300 -0.494 0.000 1.144 1009 P CA 1.696 64.106 63.100 -1.151 0.000 0.800 1009 P CB -0.183 30.937 31.700 -0.966 0.000 0.772 1010 A N 0.261 122.867 122.820 -0.357 0.000 1.903 1010 A HA -0.104 4.217 4.320 0.003 0.000 0.213 1010 A C 2.058 179.559 177.584 -0.138 0.000 1.185 1010 A CA 1.287 53.213 52.037 -0.185 0.000 0.628 1010 A CB -0.970 17.955 19.000 -0.126 0.000 0.830 1010 A HN 0.034 nan 8.150 nan 0.000 0.446 1011 D N 0.040 120.352 120.400 -0.147 0.000 2.123 1011 D HA -0.163 4.479 4.640 0.003 0.000 0.196 1011 D C 1.714 177.827 176.300 -0.313 0.000 0.992 1011 D CA 1.506 55.442 54.000 -0.107 0.000 0.833 1011 D CB -0.262 40.536 40.800 -0.003 0.000 0.954 1011 D HN 0.546 nan 8.370 nan 0.000 0.455 1012 I N 0.551 120.823 120.570 -0.496 0.000 3.059 1012 I HA -0.100 4.072 4.170 0.003 0.000 0.270 1012 I C 2.298 178.237 176.117 -0.297 0.000 1.238 1012 I CA 0.256 61.071 61.300 -0.808 0.000 1.478 1012 I CB 0.054 37.796 38.000 -0.430 0.000 1.097 1012 I HN -0.160 nan 8.210 nan 0.000 0.455 1013 R N 0.485 120.881 120.500 -0.173 0.000 2.140 1013 R HA -0.269 4.073 4.340 0.003 0.000 0.250 1013 R C 0.869 177.035 176.300 -0.223 0.000 1.150 1013 R CA 2.365 58.371 56.100 -0.156 0.000 0.966 1013 R CB -0.296 29.943 30.300 -0.102 0.000 0.869 1013 R HN 0.533 nan 8.270 nan 0.000 0.445 1014 H N -1.990 117.107 119.070 0.046 0.000 2.512 1014 H HA 0.175 4.732 4.556 0.003 0.000 0.276 1014 H C -0.870 174.571 175.328 0.187 0.000 1.126 1014 H CA -0.564 55.539 56.048 0.091 0.000 1.060 1014 H CB 0.161 29.962 29.762 0.065 0.000 1.646 1014 H HN 0.058 nan 8.280 nan 0.000 0.571 1015 Y N 2.009 122.361 120.300 0.086 0.000 2.683 1015 Y HA -0.014 4.538 4.550 0.003 0.000 0.340 1015 Y C 1.269 177.199 175.900 0.049 0.000 1.245 1015 Y CA -0.497 57.645 58.100 0.069 0.000 1.485 1015 Y CB 0.436 38.948 38.460 0.087 0.000 1.328 1015 Y HN 0.216 nan 8.280 nan 0.000 0.603 1016 S N 0.349 116.102 115.700 0.088 0.000 2.669 1016 S HA 0.176 4.648 4.470 0.003 0.000 0.270 1016 S C 1.143 175.762 174.600 0.032 0.000 1.225 1016 S CA -0.259 57.966 58.200 0.041 0.000 0.991 1016 S CB 1.280 64.478 63.200 -0.003 0.000 0.987 1016 S HN 0.665 nan 8.310 nan 0.000 0.552 1017 T N 0.772 115.335 114.554 0.016 0.000 2.737 1017 T HA -0.157 4.194 4.350 0.003 0.000 0.269 1017 T C 1.612 176.319 174.700 0.011 0.000 1.040 1017 T CA 1.993 64.097 62.100 0.008 0.000 1.142 1017 T CB -0.573 68.291 68.868 -0.007 0.000 0.861 1017 T HN 0.813 nan 8.240 nan 0.000 0.456 1018 E N 0.721 120.914 120.200 -0.011 0.000 2.007 1018 E HA -0.203 4.149 4.350 0.003 0.000 0.194 1018 E C 2.314 178.883 176.600 -0.052 0.000 0.999 1018 E CA 1.247 57.631 56.400 -0.026 0.000 0.811 1018 E CB -0.093 29.584 29.700 -0.039 0.000 0.762 1018 E HN 0.577 nan 8.360 nan 0.000 0.450 1019 Q N 0.442 120.160 119.800 -0.136 0.000 2.062 1019 Q HA -0.243 4.099 4.340 0.003 0.000 0.209 1019 Q C 2.563 178.485 176.000 -0.130 0.000 0.996 1019 Q CA 1.847 57.452 55.803 -0.329 0.000 0.859 1019 Q CB -0.429 27.844 28.738 -0.775 0.000 0.920 1019 Q HN 0.383 nan 8.270 nan 0.000 0.415 1020 L N 0.370 121.666 121.223 0.121 0.000 1.990 1020 L HA -0.269 4.072 4.340 0.003 0.000 0.213 1020 L C 2.723 179.799 176.870 0.343 0.000 1.072 1020 L CA 1.637 56.731 54.840 0.422 0.000 0.755 1020 L CB -0.388 41.847 42.059 0.294 0.000 0.889 1020 L HN 0.237 nan 8.230 nan 0.000 0.432 1021 R N -0.358 120.240 120.500 0.164 0.000 2.091 1021 R HA -0.177 4.165 4.340 0.003 0.000 0.238 1021 R C 1.928 178.285 176.300 0.095 0.000 1.136 1021 R CA 1.631 57.804 56.100 0.122 0.000 0.959 1021 R CB -0.512 29.821 30.300 0.055 0.000 0.856 1021 R HN 0.422 nan 8.270 nan 0.000 0.437 1022 D N 0.289 120.713 120.400 0.040 0.000 2.149 1022 D HA -0.144 4.498 4.640 0.003 0.000 0.198 1022 D C 1.765 178.065 176.300 -0.000 0.000 0.990 1022 D CA 1.179 55.180 54.000 0.002 0.000 0.839 1022 D CB 0.045 40.818 40.800 -0.045 0.000 0.948 1022 D HN 0.221 nan 8.370 nan 0.000 0.460 1023 E N -0.617 119.573 120.200 -0.016 0.000 2.166 1023 E HA 0.032 4.384 4.350 0.003 0.000 0.192 1023 E C 1.622 178.008 176.600 -0.356 0.000 0.967 1023 E CA 0.378 56.659 56.400 -0.200 0.000 0.840 1023 E CB -0.145 29.345 29.700 -0.351 0.000 0.795 1023 E HN 0.373 nan 8.360 nan 0.000 0.470 1024 F N -0.165 119.905 119.950 0.199 0.000 2.682 1024 F HA 0.245 4.774 4.527 0.003 0.000 0.308 1024 F C 0.620 176.489 175.800 0.115 0.000 1.093 1024 F CA -0.489 57.609 58.000 0.164 0.000 1.244 1024 F CB 0.587 39.681 39.000 0.156 0.000 1.052 1024 F HN -0.114 nan 8.300 nan 0.000 0.573 1025 L N 0.904 122.265 121.223 0.229 0.000 2.322 1025 L HA 0.670 5.011 4.340 0.003 0.000 0.281 1025 L C -0.728 176.209 176.870 0.113 0.000 1.014 1025 L CA -0.718 54.212 54.840 0.150 0.000 0.815 1025 L CB 1.552 43.675 42.059 0.107 0.000 1.247 1025 L HN -0.213 nan 8.230 nan 0.000 0.421 1026 V N 5.952 125.940 119.914 0.122 0.000 2.311 1026 V HA 0.293 4.415 4.120 0.003 0.000 0.275 1026 V C 0.818 176.946 176.094 0.056 0.000 1.022 1026 V CA -0.320 62.031 62.300 0.085 0.000 0.830 1026 V CB 0.845 32.747 31.823 0.132 0.000 1.012 1026 V HN 0.899 nan 8.190 nan 0.000 0.452 1027 E N 2.872 123.088 120.200 0.026 0.000 2.152 1027 E HA -0.029 4.323 4.350 0.003 0.000 0.192 1027 E C 0.284 176.893 176.600 0.015 0.000 0.983 1027 E CA 0.773 57.185 56.400 0.019 0.000 0.818 1027 E CB 0.322 30.027 29.700 0.008 0.000 0.758 1027 E HN 0.521 nan 8.360 nan 0.000 0.467 1028 K N 0.638 121.034 120.400 -0.007 0.000 2.450 1028 K HA 0.256 4.578 4.320 0.003 0.000 0.257 1028 K C -0.078 176.475 176.600 -0.077 0.000 0.953 1028 K CA -0.307 55.969 56.287 -0.018 0.000 0.844 1028 K CB 2.326 34.815 32.500 -0.019 0.000 1.103 1028 K HN -0.157 nan 8.250 nan 0.000 0.429 1029 V N 2.510 122.350 119.914 -0.124 0.000 2.908 1029 V HA 0.162 4.284 4.120 0.003 0.000 0.240 1029 V C -0.103 175.652 176.094 -0.564 0.000 1.117 1029 V CA 0.415 62.493 62.300 -0.369 0.000 1.133 1029 V CB 0.192 31.711 31.823 -0.506 0.000 0.857 1029 V HN 0.546 nan 8.190 nan 0.000 0.478 1030 F N 1.423 121.388 119.950 0.025 0.000 2.363 1030 F HA 0.520 5.049 4.527 0.003 0.000 0.366 1030 F C -0.194 175.601 175.800 -0.008 0.000 1.083 1030 F CA -0.328 57.672 58.000 -0.001 0.000 1.176 1030 F CB 1.088 40.079 39.000 -0.016 0.000 1.432 1030 F HN -0.020 nan 8.300 nan 0.000 0.482 1031 I N 6.139 126.765 120.570 0.092 0.000 2.306 1031 I HA 0.417 4.589 4.170 0.003 0.000 0.288 1031 I C -2.140 174.013 176.117 0.060 0.000 1.036 1031 I CA -2.628 58.708 61.300 0.060 0.000 1.221 1031 I CB 1.081 39.089 38.000 0.013 0.000 1.385 1031 I HN 0.152 nan 8.210 nan 0.000 0.472 1032 P HA 0.004 nan 4.420 nan 0.000 0.260 1032 P C 0.704 178.028 177.300 0.039 0.000 1.172 1032 P CA 1.271 64.402 63.100 0.051 0.000 0.760 1032 P CB 0.650 32.372 31.700 0.037 0.000 0.773 1033 G N 1.470 110.297 108.800 0.045 0.000 2.195 1033 G HA2 -0.037 3.925 3.960 0.003 0.000 0.246 1033 G HA3 -0.037 3.925 3.960 0.003 0.000 0.246 1033 G C 0.126 175.045 174.900 0.032 0.000 0.984 1033 G CA 0.163 45.287 45.100 0.040 0.000 0.633 1033 G HN 0.955 nan 8.290 nan 0.000 0.525 1034 A N -0.657 122.179 122.820 0.027 0.000 2.569 1034 A HA 0.874 5.196 4.320 0.003 0.000 0.290 1034 A C -0.419 177.160 177.584 -0.008 0.000 1.136 1034 A CA -0.253 51.787 52.037 0.005 0.000 0.710 1034 A CB 1.206 20.200 19.000 -0.010 0.000 1.303 1034 A HN 1.761 nan 8.150 nan 0.000 0.413 1035 I N -0.777 119.769 120.570 -0.041 0.000 2.354 1035 I HA 0.728 4.899 4.170 0.003 0.000 0.292 1035 I C -0.365 175.685 176.117 -0.113 0.000 0.989 1035 I CA -0.169 61.082 61.300 -0.082 0.000 1.188 1035 I CB 1.823 39.759 38.000 -0.107 0.000 1.342 1035 I HN 0.366 nan 8.210 nan 0.000 0.457 1036 S N 7.760 123.375 115.700 -0.142 0.000 2.520 1036 S HA 0.668 5.139 4.470 0.003 0.000 0.324 1036 S C -0.722 173.735 174.600 -0.239 0.000 1.069 1036 S CA -0.630 57.468 58.200 -0.168 0.000 1.121 1036 S CB 0.293 63.400 63.200 -0.156 0.000 0.971 1036 S HN 0.643 nan 8.310 nan 0.000 0.463 1037 L N 3.159 124.235 121.223 -0.245 0.000 2.323 1037 L HA 0.723 5.065 4.340 0.003 0.000 0.265 1037 L C -0.036 176.620 176.870 -0.356 0.000 1.012 1037 L CA -0.823 53.825 54.840 -0.319 0.000 0.820 1037 L CB 2.460 44.364 42.059 -0.258 0.000 1.334 1037 L HN 0.597 nan 8.230 nan 0.000 0.427 1038 T N -0.274 113.950 114.554 -0.549 0.000 2.928 1038 T HA 0.369 4.721 4.350 0.003 0.000 0.296 1038 T C -1.493 172.965 174.700 -0.404 0.000 1.000 1038 T CA -0.382 61.411 62.100 -0.512 0.000 0.989 1038 T CB 0.808 69.265 68.868 -0.684 0.000 1.005 1038 T HN 0.424 nan 8.240 nan 0.000 0.442 1039 Y N 4.054 124.177 120.300 -0.294 0.000 2.404 1039 Y HA 0.525 5.076 4.550 0.003 0.000 0.344 1039 Y C 0.405 176.195 175.900 -0.183 0.000 0.970 1039 Y CA -0.345 57.630 58.100 -0.207 0.000 1.180 1039 Y CB 1.134 39.460 38.460 -0.225 0.000 1.138 1039 Y HN 0.743 nan 8.280 nan 0.000 0.510 1040 T N 5.552 119.989 114.554 -0.194 0.000 2.795 1040 T HA 0.153 4.504 4.350 0.003 0.000 0.282 1040 T C 0.795 175.395 174.700 -0.167 0.000 0.980 1040 T CA -0.412 61.654 62.100 -0.057 0.000 1.012 1040 T CB 0.421 69.359 68.868 0.118 0.000 0.936 1040 T HN 0.810 nan 8.240 nan 0.000 0.457 1041 H N 3.706 122.818 119.070 0.071 0.000 2.561 1041 H HA 0.047 4.605 4.556 0.003 0.000 0.278 1041 H C 0.599 175.972 175.328 0.075 0.000 1.014 1041 H CA 0.535 56.657 56.048 0.122 0.000 1.211 1041 H CB 0.091 29.975 29.762 0.202 0.000 1.365 1041 H HN 0.552 nan 8.280 nan 0.000 0.594 1042 N N 1.790 120.574 118.700 0.139 0.000 2.406 1042 N HA -0.051 4.691 4.740 0.003 0.000 0.269 1042 N C -0.143 175.397 175.510 0.051 0.000 1.210 1042 N CA 0.073 53.190 53.050 0.112 0.000 0.966 1042 N CB 0.197 38.741 38.487 0.095 0.000 1.293 1042 N HN 0.124 nan 8.380 nan 0.000 0.491 1043 D N 1.795 122.236 120.400 0.069 0.000 3.077 1043 D HA -0.259 4.383 4.640 0.003 0.000 0.217 1043 D C -0.155 176.123 176.300 -0.037 0.000 1.162 1043 D CA 0.645 54.665 54.000 0.034 0.000 0.943 1043 D CB -0.509 40.308 40.800 0.028 0.000 1.122 1043 D HN 0.706 nan 8.370 nan 0.000 0.413 1044 R N -1.640 118.790 120.500 -0.116 0.000 3.651 1044 R HA -0.203 4.139 4.340 0.003 0.000 0.292 1044 R C 0.732 176.754 176.300 -0.463 0.000 1.161 1044 R CA 1.181 57.048 56.100 -0.388 0.000 0.787 1044 R CB -1.673 28.548 30.300 -0.132 0.000 1.249 1044 R HN 0.479 nan 8.270 nan 0.000 0.476 1045 M N 1.511 120.937 119.600 -0.290 0.000 2.217 1045 M HA 0.292 4.774 4.480 0.003 0.000 0.354 1045 M C -0.055 176.142 176.300 -0.171 0.000 1.225 1045 M CA -0.322 54.886 55.300 -0.154 0.000 1.137 1045 M CB 0.626 33.210 32.600 -0.027 0.000 1.576 1045 M HN 0.223 nan 8.290 nan 0.000 0.461 1046 I N 5.679 126.204 120.570 -0.075 0.000 2.382 1046 I HA 0.645 4.816 4.170 0.003 0.000 0.286 1046 I C -1.665 174.478 176.117 0.043 0.000 1.002 1046 I CA -0.422 60.851 61.300 -0.045 0.000 1.135 1046 I CB 0.976 39.006 38.000 0.051 0.000 1.288 1046 I HN 0.657 nan 8.210 nan 0.000 0.448 1047 F N 4.636 124.500 119.950 -0.143 0.000 2.640 1047 F HA 1.094 5.622 4.527 0.003 0.000 0.324 1047 F C 0.154 175.800 175.800 -0.257 0.000 1.077 1047 F CA -0.434 57.421 58.000 -0.242 0.000 0.965 1047 F CB 1.233 40.098 39.000 -0.225 0.000 1.351 1047 F HN 0.947 nan 8.300 nan 0.000 0.487 1048 G N -0.856 107.735 108.800 -0.348 0.000 2.352 1048 G HA2 0.478 4.439 3.960 0.003 0.000 0.283 1048 G HA3 0.478 4.439 3.960 0.003 0.000 0.283 1048 G C -1.518 173.149 174.900 -0.389 0.000 1.308 1048 G CA -0.317 44.565 45.100 -0.364 0.000 0.892 1048 G HN 1.439 nan 8.290 nan 0.000 0.504 1049 G N -1.280 107.291 108.800 -0.382 0.000 2.590 1049 G HA2 0.696 4.658 3.960 0.003 0.000 0.310 1049 G HA3 0.696 4.658 3.960 0.003 0.000 0.310 1049 G C -0.914 173.923 174.900 -0.106 0.000 1.347 1049 G CA 0.123 45.051 45.100 -0.286 0.000 0.963 1049 G HN 1.743 nan 8.290 nan 0.000 0.494 1050 V N 2.627 122.506 119.914 -0.059 0.000 2.311 1050 V HA 0.726 4.848 4.120 0.003 0.000 0.275 1050 V C -0.045 176.106 176.094 0.094 0.000 1.022 1050 V CA -0.270 61.986 62.300 -0.073 0.000 0.830 1050 V CB 1.172 32.810 31.823 -0.308 0.000 1.012 1050 V HN 0.770 nan 8.190 nan 0.000 0.452 1051 T N 9.025 123.659 114.554 0.133 0.000 3.149 1051 T HA 0.511 4.862 4.350 0.003 0.000 0.373 1051 T C -2.447 172.323 174.700 0.117 0.000 1.364 1051 T CA -1.820 60.363 62.100 0.139 0.000 1.110 1051 T CB 1.034 69.992 68.868 0.149 0.000 1.127 1051 T HN 0.719 nan 8.240 nan 0.000 0.576 1052 P HA 0.243 nan 4.420 nan 0.000 0.275 1052 P C 0.410 177.776 177.300 0.111 0.000 1.227 1052 P CA -0.155 63.039 63.100 0.157 0.000 0.781 1052 P CB 1.695 33.542 31.700 0.245 0.000 0.906 1053 T N -1.593 113.014 114.554 0.087 0.000 3.429 1053 T HA 0.057 4.409 4.350 0.003 0.000 0.212 1053 T C 1.356 176.097 174.700 0.067 0.000 0.980 1053 T CA 0.893 63.032 62.100 0.064 0.000 1.201 1053 T CB -1.048 67.846 68.868 0.044 0.000 1.289 1053 T HN 0.409 nan 8.240 nan 0.000 0.346 1054 T N -0.712 113.876 114.554 0.057 0.000 3.105 1054 T HA 0.394 4.746 4.350 0.003 0.000 0.253 1054 T C 0.156 174.888 174.700 0.052 0.000 1.047 1054 T CA -0.317 61.813 62.100 0.050 0.000 0.944 1054 T CB -0.099 68.791 68.868 0.036 0.000 1.016 1054 T HN 0.684 nan 8.240 nan 0.000 0.544 1055 E N 1.658 121.896 120.200 0.064 0.000 2.397 1055 E HA 0.212 4.564 4.350 0.003 0.000 0.293 1055 E C -1.091 175.559 176.600 0.083 0.000 0.930 1055 E CA -0.668 55.768 56.400 0.060 0.000 0.793 1055 E CB 1.545 31.271 29.700 0.043 0.000 1.259 1055 E HN 0.580 nan 8.360 nan 0.000 0.406 1056 E N 4.470 124.720 120.200 0.084 0.000 2.437 1056 E HA 0.165 4.516 4.350 0.003 0.000 0.263 1056 E C -0.564 176.097 176.600 0.101 0.000 1.030 1056 E CA 0.030 56.495 56.400 0.108 0.000 0.934 1056 E CB 0.801 30.547 29.700 0.076 0.000 0.943 1056 E HN 0.320 nan 8.360 nan 0.000 0.444 1057 L N 1.611 122.924 121.223 0.150 0.000 2.333 1057 L HA 0.516 4.857 4.340 0.003 0.000 0.269 1057 L C -0.200 176.774 176.870 0.174 0.000 1.010 1057 L CA -0.849 54.077 54.840 0.143 0.000 0.818 1057 L CB 1.864 44.014 42.059 0.152 0.000 1.306 1057 L HN 0.771 nan 8.230 nan 0.000 0.430 1058 E N 2.146 122.413 120.200 0.111 0.000 2.304 1058 E HA 0.374 4.726 4.350 0.003 0.000 0.277 1058 E C -1.374 175.235 176.600 0.015 0.000 0.898 1058 E CA -0.667 55.788 56.400 0.092 0.000 0.764 1058 E CB 1.891 31.625 29.700 0.057 0.000 1.216 1058 E HN 0.509 nan 8.360 nan 0.000 0.419 1059 I N 6.470 127.014 120.570 -0.042 0.000 2.483 1059 I HA 0.118 4.290 4.170 0.003 0.000 0.291 1059 I C 0.261 176.206 176.117 -0.286 0.000 1.112 1059 I CA -0.022 61.099 61.300 -0.299 0.000 1.350 1059 I CB -0.167 37.400 38.000 -0.721 0.000 1.419 1059 I HN 0.432 nan 8.210 nan 0.000 0.523 1060 I N 5.276 125.737 120.570 -0.181 0.000 2.306 1060 I HA 0.570 4.742 4.170 0.003 0.000 0.288 1060 I C -1.121 174.933 176.117 -0.106 0.000 1.036 1060 I CA -0.614 60.631 61.300 -0.092 0.000 1.221 1060 I CB 0.984 38.965 38.000 -0.031 0.000 1.385 1060 I HN 0.292 nan 8.210 nan 0.000 0.472 1061 L N 6.530 127.717 121.223 -0.059 0.000 2.464 1061 L HA 0.529 4.871 4.340 0.003 0.000 0.266 1061 L C -0.548 176.357 176.870 0.058 0.000 0.965 1061 L CA 0.118 54.947 54.840 -0.017 0.000 0.833 1061 L CB 2.021 44.063 42.059 -0.028 0.000 1.296 1061 L HN 0.895 nan 8.230 nan 0.000 0.405 1062 D N 0.167 120.584 120.400 0.028 0.000 2.617 1062 D HA 0.022 4.664 4.640 0.003 0.000 0.124 1062 D C 1.016 177.320 176.300 0.006 0.000 1.490 1062 D CA 0.266 54.282 54.000 0.027 0.000 1.487 1062 D CB 0.090 40.915 40.800 0.041 0.000 1.992 1062 D HN 0.328 nan 8.370 nan 0.000 0.237 1063 K N 0.834 121.234 120.400 0.000 0.000 2.063 1063 K HA -0.123 4.199 4.320 0.003 0.000 0.208 1063 K C 1.446 178.033 176.600 -0.021 0.000 1.048 1063 K CA 1.583 57.865 56.287 -0.008 0.000 0.928 1063 K CB -0.344 32.150 32.500 -0.009 0.000 0.713 1063 K HN 0.061 nan 8.250 nan 0.000 0.442 1064 E N 1.160 121.340 120.200 -0.032 0.000 2.209 1064 E HA -0.081 4.271 4.350 0.003 0.000 0.196 1064 E C 1.361 177.923 176.600 -0.063 0.000 0.993 1064 E CA 1.030 57.393 56.400 -0.062 0.000 0.819 1064 E CB -0.081 29.572 29.700 -0.078 0.000 0.745 1064 E HN 0.361 nan 8.360 nan 0.000 0.477 1065 L N -1.045 120.167 121.223 -0.019 0.000 3.066 1065 L HA 0.357 4.699 4.340 0.003 0.000 0.265 1065 L C 0.745 177.617 176.870 0.004 0.000 1.232 1065 L CA -0.127 54.717 54.840 0.007 0.000 1.031 1065 L CB 0.260 42.355 42.059 0.060 0.000 1.379 1065 L HN 0.195 nan 8.230 nan 0.000 0.563 1066 G N 1.700 110.496 108.800 -0.006 0.000 2.356 1066 G HA2 -0.223 3.739 3.960 0.003 0.000 0.296 1066 G HA3 -0.223 3.739 3.960 0.003 0.000 0.296 1066 G C 0.027 174.917 174.900 -0.015 0.000 1.022 1066 G CA 0.644 45.741 45.100 -0.005 0.000 0.961 1066 G HN 0.355 nan 8.290 nan 0.000 0.510 1067 V N -5.176 114.723 119.914 -0.025 0.000 3.202 1067 V HA 0.741 4.863 4.120 0.003 0.000 0.306 1067 V C 0.587 176.662 176.094 -0.033 0.000 1.283 1067 V CA -0.196 62.068 62.300 -0.061 0.000 1.065 1067 V CB 1.607 33.349 31.823 -0.135 0.000 1.079 1067 V HN -0.054 nan 8.190 nan 0.000 0.448 1068 D N -0.253 120.129 120.400 -0.031 0.000 2.240 1068 D HA 0.165 4.807 4.640 0.003 0.000 0.206 1068 D C -0.012 176.401 176.300 0.189 0.000 0.963 1068 D CA 2.052 56.113 54.000 0.102 0.000 0.863 1068 D CB 0.207 41.133 40.800 0.209 0.000 0.973 1068 D HN 0.798 nan 8.370 nan 0.000 0.501 1069 Y N -3.698 116.597 120.300 -0.010 0.000 2.544 1069 Y HA 0.267 4.819 4.550 0.003 0.000 0.342 1069 Y C 0.713 176.647 175.900 0.055 0.000 1.062 1069 Y CA -1.515 56.579 58.100 -0.010 0.000 1.023 1069 Y CB 0.398 38.802 38.460 -0.094 0.000 1.308 1069 Y HN -0.280 nan 8.280 nan 0.000 0.457 1070 F N 2.532 122.466 119.950 -0.027 0.000 2.064 1070 F HA -0.300 4.229 4.527 0.003 0.000 0.293 1070 F C 0.840 176.568 175.800 -0.120 0.000 1.086 1070 F CA 2.380 60.342 58.000 -0.063 0.000 1.242 1070 F CB -0.168 38.821 39.000 -0.017 0.000 0.970 1070 F HN 0.629 nan 8.300 nan 0.000 0.494 1071 L N -0.141 120.919 121.223 -0.271 0.000 2.741 1071 L HA 0.104 4.446 4.340 0.003 0.000 0.237 1071 L C 1.826 178.463 176.870 -0.389 0.000 1.178 1071 L CA 0.178 54.757 54.840 -0.434 0.000 0.973 1071 L CB -0.540 41.328 42.059 -0.319 0.000 1.255 1071 L HN 0.238 nan 8.230 nan 0.000 0.498 1072 E N 1.680 121.420 120.200 -0.766 0.000 2.130 1072 E HA -0.197 4.155 4.350 0.003 0.000 0.196 1072 E C 1.079 177.475 176.600 -0.339 0.000 0.998 1072 E CA 1.347 57.228 56.400 -0.866 0.000 0.806 1072 E CB 0.286 29.343 29.700 -1.072 0.000 0.738 1072 E HN 0.444 nan 8.360 nan 0.000 0.459 1073 R N -0.543 119.797 120.500 -0.268 0.000 2.668 1073 R HA 0.326 4.668 4.340 0.003 0.000 0.435 1073 R C -0.629 175.591 176.300 -0.134 0.000 1.059 1073 R CA -0.174 55.845 56.100 -0.134 0.000 1.073 1073 R CB 0.936 31.195 30.300 -0.068 0.000 1.401 1073 R HN -0.115 nan 8.270 nan 0.000 0.590 1074 R N 0.592 120.968 120.500 -0.207 0.000 2.774 1074 R HA 0.247 4.589 4.340 0.003 0.000 0.272 1074 R C -0.867 175.295 176.300 -0.230 0.000 1.000 1074 R CA -0.858 55.107 56.100 -0.225 0.000 0.906 1074 R CB 2.185 32.284 30.300 -0.336 0.000 1.227 1074 R HN 0.185 nan 8.270 nan 0.000 0.468 1075 E N 2.401 122.498 120.200 -0.170 0.000 2.235 1075 E HA 0.650 5.001 4.350 0.003 0.000 0.265 1075 E C -1.146 175.324 176.600 -0.217 0.000 0.940 1075 E CA -0.990 55.305 56.400 -0.176 0.000 0.819 1075 E CB 2.456 32.183 29.700 0.044 0.000 1.206 1075 E HN 0.367 nan 8.360 nan 0.000 0.409 1076 L N 0.180 121.228 121.223 -0.290 0.000 2.482 1076 L HA 0.699 5.040 4.340 0.003 0.000 0.263 1076 L C -0.986 175.821 176.870 -0.105 0.000 0.957 1076 L CA -0.498 54.244 54.840 -0.164 0.000 0.836 1076 L CB 2.097 44.072 42.059 -0.141 0.000 1.324 1076 L HN 0.778 nan 8.230 nan 0.000 0.406 1077 G N 3.287 112.098 108.800 0.018 0.000 2.400 1077 G HA2 0.672 4.634 3.960 0.003 0.000 0.333 1077 G HA3 0.672 4.634 3.960 0.003 0.000 0.333 1077 G C -1.513 173.453 174.900 0.111 0.000 1.143 1077 G CA -0.542 44.624 45.100 0.109 0.000 0.914 1077 G HN 0.525 nan 8.290 nan 0.000 0.480 1078 V N 1.865 121.897 119.914 0.197 0.000 2.888 1078 V HA 0.586 4.708 4.120 0.003 0.000 0.309 1078 V C -0.571 175.679 176.094 0.261 0.000 1.114 1078 V CA -0.626 61.811 62.300 0.229 0.000 0.940 1078 V CB 1.979 33.998 31.823 0.326 0.000 1.021 1078 V HN 0.703 nan 8.190 nan 0.000 0.426 1079 I N 2.765 123.467 120.570 0.220 0.000 2.548 1079 I HA 0.347 4.519 4.170 0.003 0.000 0.287 1079 I C -0.804 175.368 176.117 0.091 0.000 1.103 1079 I CA -0.535 60.839 61.300 0.122 0.000 1.049 1079 I CB 2.246 40.161 38.000 -0.142 0.000 1.232 1079 I HN 0.633 nan 8.210 nan 0.000 0.429 1080 N N 6.473 125.208 118.700 0.059 0.000 2.411 1080 N HA 0.242 4.984 4.740 0.003 0.000 0.259 1080 N C 0.410 175.746 175.510 -0.290 0.000 1.103 1080 N CA -0.041 52.869 53.050 -0.233 0.000 0.954 1080 N CB 0.902 39.189 38.487 -0.333 0.000 1.085 1080 N HN 0.483 nan 8.380 nan 0.000 0.485 1081 I N 1.708 121.993 120.570 -0.474 0.000 3.645 1081 I HA 0.195 4.366 4.170 0.003 0.000 0.300 1081 I C 1.457 177.281 176.117 -0.488 0.000 1.260 1081 I CA 0.398 61.325 61.300 -0.621 0.000 1.365 1081 I CB -1.072 36.262 38.000 -1.110 0.000 1.077 1081 I HN 0.554 nan 8.210 nan 0.000 0.439 1082 G N -0.098 108.413 108.800 -0.482 0.000 3.075 1082 G HA2 0.494 4.456 3.960 0.003 0.000 0.156 1082 G HA3 0.494 4.456 3.960 0.003 0.000 0.156 1082 G C 0.293 175.032 174.900 -0.268 0.000 1.403 1082 G CA 0.116 44.998 45.100 -0.362 0.000 1.033 1082 G HN 0.304 nan 8.290 nan 0.000 0.589 1083 G N 0.196 108.854 108.800 -0.236 0.000 2.599 1083 G HA2 0.513 4.475 3.960 0.003 0.000 0.264 1083 G HA3 0.513 4.475 3.960 0.003 0.000 0.264 1083 G C -2.272 172.496 174.900 -0.220 0.000 1.200 1083 G CA -0.723 44.268 45.100 -0.183 0.000 0.896 1083 G HN 0.447 nan 8.290 nan 0.000 0.536 1084 P HA 0.223 nan 4.420 nan 0.000 0.265 1084 P C 0.240 177.357 177.300 -0.305 0.000 1.193 1084 P CA 0.293 63.256 63.100 -0.228 0.000 0.765 1084 P CB 1.443 33.031 31.700 -0.187 0.000 0.823 1085 G N 1.357 109.935 108.800 -0.371 0.000 2.947 1085 G HA2 0.725 4.687 3.960 0.003 0.000 0.293 1085 G HA3 0.725 4.687 3.960 0.003 0.000 0.293 1085 G C -1.900 172.636 174.900 -0.606 0.000 1.243 1085 G CA -0.649 44.233 45.100 -0.363 0.000 0.802 1085 G HN 0.342 nan 8.290 nan 0.000 0.560 1086 F N -0.724 119.437 119.950 0.351 0.000 2.613 1086 F HA 0.680 5.208 4.527 0.003 0.000 0.310 1086 F C -0.388 175.513 175.800 0.167 0.000 1.085 1086 F CA -0.789 57.350 58.000 0.232 0.000 0.945 1086 F CB 2.552 41.625 39.000 0.121 0.000 1.298 1086 F HN 0.370 nan 8.300 nan 0.000 0.455 1087 I N 1.628 122.338 120.570 0.233 0.000 2.498 1087 I HA 0.393 4.565 4.170 0.003 0.000 0.290 1087 I C -1.271 174.784 176.117 -0.104 0.000 1.032 1087 I CA -0.320 60.913 61.300 -0.111 0.000 1.073 1087 I CB 1.728 39.646 38.000 -0.136 0.000 1.251 1087 I HN 0.717 nan 8.210 nan 0.000 0.426 1088 E N 7.997 128.055 120.200 -0.237 0.000 2.149 1088 E HA 0.259 4.611 4.350 0.003 0.000 0.255 1088 E C -1.335 175.126 176.600 -0.231 0.000 0.888 1088 E CA -0.822 55.475 56.400 -0.171 0.000 0.742 1088 E CB 1.431 31.052 29.700 -0.133 0.000 1.164 1088 E HN 0.560 nan 8.360 nan 0.000 0.422 1089 I N 4.370 124.812 120.570 -0.213 0.000 2.306 1089 I HA 0.237 4.409 4.170 0.003 0.000 0.288 1089 I C -0.650 175.395 176.117 -0.122 0.000 1.036 1089 I CA -0.167 61.003 61.300 -0.217 0.000 1.221 1089 I CB 0.564 38.372 38.000 -0.320 0.000 1.385 1089 I HN 0.460 nan 8.210 nan 0.000 0.472 1090 D N 5.939 126.289 120.400 -0.083 0.000 2.697 1090 D HA -0.181 4.461 4.640 0.003 0.000 0.238 1090 D C 1.053 177.314 176.300 -0.064 0.000 1.152 1090 D CA 1.635 55.606 54.000 -0.049 0.000 0.666 1090 D CB -1.078 39.698 40.800 -0.041 0.000 1.037 1090 D HN 1.283 nan 8.370 nan 0.000 0.423 1091 G N -0.787 107.964 108.800 -0.081 0.000 2.527 1091 G HA2 -0.207 3.755 3.960 0.003 0.000 0.218 1091 G HA3 -0.207 3.755 3.960 0.003 0.000 0.218 1091 G C 0.583 175.446 174.900 -0.062 0.000 1.177 1091 G CA 0.358 45.413 45.100 -0.076 0.000 0.695 1091 G HN 1.397 nan 8.290 nan 0.000 0.517 1092 A N 1.210 124.001 122.820 -0.047 0.000 2.505 1092 A HA 0.524 4.846 4.320 0.003 0.000 0.271 1092 A C 0.402 177.973 177.584 -0.021 0.000 1.112 1092 A CA 1.399 53.423 52.037 -0.022 0.000 0.781 1092 A CB -0.005 18.995 19.000 0.001 0.000 1.059 1092 A HN 0.644 nan 8.150 nan 0.000 0.508 1093 K N 3.117 123.511 120.400 -0.011 0.000 2.263 1093 K HA 0.381 4.703 4.320 0.003 0.000 0.272 1093 K C -0.222 176.428 176.600 0.084 0.000 1.033 1093 K CA -0.142 56.149 56.287 0.006 0.000 0.884 1093 K CB 0.663 33.126 32.500 -0.061 0.000 1.107 1093 K HN 0.863 nan 8.250 nan 0.000 0.460 1094 E N 0.883 121.186 120.200 0.173 0.000 2.334 1094 E HA 0.280 4.631 4.350 0.003 0.000 0.256 1094 E C -0.824 176.009 176.600 0.388 0.000 0.958 1094 E CA -1.108 55.437 56.400 0.242 0.000 0.821 1094 E CB 1.637 31.490 29.700 0.255 0.000 1.269 1094 E HN 0.614 nan 8.360 nan 0.000 0.413 1095 T N -1.021 113.724 114.554 0.319 0.000 2.795 1095 T HA 0.513 4.865 4.350 0.003 0.000 0.282 1095 T C -0.056 174.734 174.700 0.149 0.000 0.980 1095 T CA -0.847 61.402 62.100 0.248 0.000 1.012 1095 T CB 0.526 69.502 68.868 0.180 0.000 0.936 1095 T HN 0.175 nan 8.240 nan 0.000 0.457 1096 M N 3.331 122.987 119.600 0.093 0.000 2.027 1096 M HA 0.416 4.897 4.480 0.003 0.000 0.329 1096 M C -0.263 176.040 176.300 0.005 0.000 0.971 1096 M CA -0.780 54.621 55.300 0.167 0.000 0.933 1096 M CB 1.253 34.133 32.600 0.467 0.000 1.392 1096 M HN 0.701 nan 8.290 nan 0.000 0.394 1097 K N 2.380 122.777 120.400 -0.005 0.000 2.090 1097 K HA 0.332 4.654 4.320 0.003 0.000 0.250 1097 K C -0.146 176.422 176.600 -0.053 0.000 1.004 1097 K CA -0.393 55.859 56.287 -0.058 0.000 0.919 1097 K CB 1.026 33.504 32.500 -0.036 0.000 1.045 1097 K HN 0.461 nan 8.250 nan 0.000 0.471 1098 K N 1.990 122.338 120.400 -0.087 0.000 2.561 1098 K HA -0.161 4.161 4.320 0.003 0.000 0.280 1098 K C -0.487 176.104 176.600 -0.016 0.000 0.975 1098 K CA 1.140 57.379 56.287 -0.081 0.000 1.024 1098 K CB 0.168 32.619 32.500 -0.082 0.000 0.883 1098 K HN 0.689 nan 8.250 nan 0.000 0.496 1099 Q N -0.335 119.486 119.800 0.036 0.000 2.342 1099 Q HA -0.222 4.120 4.340 0.003 0.000 0.196 1099 Q C -0.895 175.232 176.000 0.212 0.000 0.629 1099 Q CA 1.306 57.174 55.803 0.108 0.000 1.365 1099 Q CB -1.231 27.482 28.738 -0.042 0.000 1.406 1099 Q HN 0.729 nan 8.270 nan 0.000 0.840 1100 D N 0.236 120.731 120.400 0.158 0.000 2.302 1100 D HA 0.525 5.167 4.640 0.003 0.000 0.248 1100 D C 0.538 177.029 176.300 0.319 0.000 1.094 1100 D CA 0.963 55.080 54.000 0.196 0.000 0.897 1100 D CB 1.167 42.050 40.800 0.139 0.000 1.200 1100 D HN 0.289 nan 8.370 nan 0.000 0.429 1101 G N 0.475 109.493 108.800 0.362 0.000 3.042 1101 G HA2 0.642 4.604 3.960 0.003 0.000 0.278 1101 G HA3 0.642 4.604 3.960 0.003 0.000 0.278 1101 G C -1.769 173.330 174.900 0.331 0.000 1.371 1101 G CA -0.559 44.802 45.100 0.436 0.000 1.009 1101 G HN 0.442 nan 8.290 nan 0.000 0.523 1102 Y N -1.104 119.360 120.300 0.274 0.000 2.465 1102 Y HA 0.357 4.909 4.550 0.003 0.000 0.323 1102 Y C -1.947 174.071 175.900 0.198 0.000 1.191 1102 Y CA -1.093 57.131 58.100 0.207 0.000 1.082 1102 Y CB 2.331 40.885 38.460 0.157 0.000 1.334 1102 Y HN 0.684 nan 8.280 nan 0.000 0.449 1103 Y N 6.838 127.436 120.300 0.496 0.000 2.369 1103 Y HA 0.676 5.227 4.550 0.003 0.000 0.337 1103 Y C -1.288 174.769 175.900 0.262 0.000 0.961 1103 Y CA -0.868 57.403 58.100 0.285 0.000 1.186 1103 Y CB 0.464 39.036 38.460 0.186 0.000 1.139 1103 Y HN 0.406 nan 8.280 nan 0.000 0.494 1104 I N 6.350 126.548 120.570 -0.620 0.000 2.377 1104 I HA 0.508 4.680 4.170 0.003 0.000 0.293 1104 I C 0.712 176.384 176.117 -0.741 0.000 0.987 1104 I CA -0.785 60.206 61.300 -0.515 0.000 1.185 1104 I CB 1.603 39.394 38.000 -0.348 0.000 1.341 1104 I HN 0.803 nan 8.210 nan 0.000 0.455 1105 G N 4.195 112.765 108.800 -0.384 0.000 2.522 1105 G HA2 0.290 4.252 3.960 0.003 0.000 0.304 1105 G HA3 0.290 4.252 3.960 0.003 0.000 0.304 1105 G C -0.533 174.305 174.900 -0.104 0.000 1.210 1105 G CA -0.696 44.307 45.100 -0.161 0.000 0.960 1105 G HN 0.664 nan 8.290 nan 0.000 0.497 1106 K N -0.116 120.259 120.400 -0.041 0.000 2.550 1106 K HA -0.030 4.291 4.320 0.003 0.000 0.280 1106 K C 0.316 176.897 176.600 -0.031 0.000 0.987 1106 K CA 1.283 57.533 56.287 -0.062 0.000 1.048 1106 K CB 0.011 32.484 32.500 -0.045 0.000 0.879 1106 K HN 0.756 nan 8.250 nan 0.000 0.491 1107 E N -0.291 119.912 120.200 0.005 0.000 4.028 1107 E HA -0.200 4.152 4.350 0.003 0.000 0.343 1107 E C -0.695 176.011 176.600 0.178 0.000 0.700 1107 E CA 1.161 57.659 56.400 0.162 0.000 1.288 1107 E CB -1.661 28.094 29.700 0.091 0.000 1.677 1107 E HN 0.899 nan 8.360 nan 0.000 0.424 1108 T N -1.068 113.528 114.554 0.071 0.000 2.814 1108 T HA 0.230 4.582 4.350 0.003 0.000 0.297 1108 T C 1.091 175.798 174.700 0.012 0.000 0.956 1108 T CA -0.614 61.486 62.100 -0.000 0.000 1.123 1108 T CB 1.468 70.296 68.868 -0.066 0.000 0.902 1108 T HN -0.074 nan 8.240 nan 0.000 0.528 1109 K N 2.580 122.898 120.400 -0.138 0.000 1.985 1109 K HA -0.040 4.282 4.320 0.003 0.000 0.210 1109 K C 0.116 176.472 176.600 -0.406 0.000 1.047 1109 K CA 1.539 57.596 56.287 -0.383 0.000 0.932 1109 K CB -0.323 31.971 32.500 -0.345 0.000 0.716 1109 K HN 0.812 nan 8.250 nan 0.000 0.439 1110 H N -1.244 117.770 119.070 -0.093 0.000 2.744 1110 H HA 0.343 4.901 4.556 0.003 0.000 0.339 1110 H C -1.242 174.005 175.328 -0.135 0.000 1.004 1110 H CA -0.582 55.420 56.048 -0.076 0.000 1.257 1110 H CB 1.818 31.525 29.762 -0.093 0.000 1.552 1110 H HN -0.272 nan 8.280 nan 0.000 0.522 1111 V N 4.770 124.646 119.914 -0.063 0.000 2.326 1111 V HA 0.392 4.514 4.120 0.003 0.000 0.281 1111 V C -0.090 175.724 176.094 -0.467 0.000 1.015 1111 V CA -0.709 61.410 62.300 -0.302 0.000 0.823 1111 V CB 0.671 32.313 31.823 -0.302 0.000 1.009 1111 V HN 0.693 nan 8.190 nan 0.000 0.436 1112 R N 4.379 124.587 120.500 -0.486 0.000 2.393 1112 R HA 0.649 4.991 4.340 0.003 0.000 0.310 1112 R C -1.357 174.603 176.300 -0.566 0.000 0.968 1112 R CA -0.429 55.435 56.100 -0.393 0.000 0.867 1112 R CB 1.814 32.022 30.300 -0.153 0.000 1.124 1112 R HN 0.467 nan 8.270 nan 0.000 0.450 1113 F N 0.834 120.722 119.950 -0.104 0.000 2.450 1113 F HA 0.448 4.976 4.527 0.003 0.000 0.332 1113 F C 0.609 176.471 175.800 0.104 0.000 1.093 1113 F CA -0.481 57.437 58.000 -0.137 0.000 1.003 1113 F CB 2.027 40.864 39.000 -0.273 0.000 1.151 1113 F HN 0.501 nan 8.300 nan 0.000 0.474 1114 S N 0.265 116.228 115.700 0.439 0.000 2.550 1114 S HA 0.779 5.251 4.470 0.003 0.000 0.270 1114 S C -1.175 173.676 174.600 0.417 0.000 1.145 1114 S CA -0.909 57.528 58.200 0.394 0.000 0.852 1114 S CB 1.596 64.997 63.200 0.335 0.000 1.119 1114 S HN 0.424 nan 8.310 nan 0.000 0.465 1115 S N 0.764 116.631 115.700 0.277 0.000 2.681 1115 S HA 0.468 4.940 4.470 0.003 0.000 0.299 1115 S C 0.724 175.426 174.600 0.171 0.000 1.113 1115 S CA -0.752 57.531 58.200 0.139 0.000 1.013 1115 S CB 1.340 64.582 63.200 0.071 0.000 1.076 1115 S HN 0.916 nan 8.310 nan 0.000 0.534 1116 E N -0.046 120.192 120.200 0.063 0.000 2.481 1116 E HA 0.180 4.531 4.350 0.003 0.000 0.198 1116 E C -0.209 176.443 176.600 0.087 0.000 1.027 1116 E CA -0.130 56.364 56.400 0.157 0.000 0.900 1116 E CB 0.085 29.854 29.700 0.115 0.000 0.993 1116 E HN 0.371 nan 8.360 nan 0.000 0.482 1117 N N 0.532 119.259 118.700 0.045 0.000 2.655 1117 N HA 0.185 4.926 4.740 0.003 0.000 0.277 1117 N C -2.564 172.957 175.510 0.018 0.000 1.177 1117 N CA -1.814 51.252 53.050 0.028 0.000 0.882 1117 N CB 1.941 40.431 38.487 0.005 0.000 1.481 1117 N HN -0.263 nan 8.380 nan 0.000 0.547 1118 P HA -0.090 nan 4.420 nan 0.000 0.219 1118 P C 0.652 177.958 177.300 0.010 0.000 1.146 1118 P CA 0.788 63.903 63.100 0.025 0.000 0.808 1118 P CB 0.372 32.090 31.700 0.030 0.000 0.779 1119 D N -0.934 119.469 120.400 0.006 0.000 2.149 1119 D HA -0.105 4.537 4.640 0.003 0.000 0.201 1119 D C 0.489 176.781 176.300 -0.014 0.000 0.972 1119 D CA 0.961 54.960 54.000 -0.001 0.000 0.835 1119 D CB -0.122 40.678 40.800 0.000 0.000 0.966 1119 D HN 0.061 nan 8.370 nan 0.000 0.476 1120 N N 0.525 119.211 118.700 -0.023 0.000 2.844 1120 N HA 0.182 4.924 4.740 0.003 0.000 0.268 1120 N C -2.739 172.732 175.510 -0.065 0.000 1.574 1120 N CA -1.619 51.403 53.050 -0.046 0.000 0.838 1120 N CB 1.315 39.774 38.487 -0.047 0.000 1.177 1120 N HN -0.088 nan 8.380 nan 0.000 0.495 1121 P HA 0.103 nan 4.420 nan 0.000 0.269 1121 P C -0.593 176.616 177.300 -0.152 0.000 1.217 1121 P CA -0.265 62.794 63.100 -0.069 0.000 0.783 1121 P CB 0.867 32.547 31.700 -0.033 0.000 0.898 1122 A N 3.112 125.819 122.820 -0.188 0.000 2.366 1122 A HA 0.250 4.572 4.320 0.003 0.000 0.272 1122 A C 0.331 177.652 177.584 -0.438 0.000 1.135 1122 A CA -0.440 51.356 52.037 -0.402 0.000 0.804 1122 A CB -0.057 18.614 19.000 -0.548 0.000 1.064 1122 A HN 0.406 nan 8.150 nan 0.000 0.499 1123 K N 3.093 123.166 120.400 -0.545 0.000 2.300 1123 K HA 0.286 4.608 4.320 0.003 0.000 0.264 1123 K C -1.573 174.781 176.600 -0.410 0.000 1.083 1123 K CA 0.208 56.197 56.287 -0.496 0.000 0.958 1123 K CB 0.704 32.618 32.500 -0.977 0.000 1.318 1123 K HN 0.611 nan 8.250 nan 0.000 0.448 1124 F N 2.460 122.392 119.950 -0.029 0.000 2.413 1124 F HA 0.099 4.627 4.527 0.003 0.000 0.359 1124 F C 0.355 176.210 175.800 0.092 0.000 1.122 1124 F CA -0.827 57.136 58.000 -0.061 0.000 1.160 1124 F CB 0.335 39.117 39.000 -0.363 0.000 1.146 1124 F HN 0.420 nan 8.300 nan 0.000 0.514 1125 Y N 6.314 126.738 120.300 0.207 0.000 2.367 1125 Y HA 0.519 5.071 4.550 0.003 0.000 0.342 1125 Y C -0.412 175.522 175.900 0.057 0.000 0.979 1125 Y CA -1.629 56.567 58.100 0.159 0.000 1.161 1125 Y CB 0.407 38.947 38.460 0.133 0.000 1.155 1125 Y HN 0.496 nan 8.280 nan 0.000 0.503 1126 I N 2.414 122.701 120.570 -0.472 0.000 2.530 1126 I HA 0.677 4.849 4.170 0.003 0.000 0.297 1126 I C -0.697 175.186 176.117 -0.391 0.000 1.011 1126 I CA -0.655 60.462 61.300 -0.305 0.000 1.107 1126 I CB 2.246 40.156 38.000 -0.150 0.000 1.285 1126 I HN 0.425 nan 8.210 nan 0.000 0.436 1127 S N 5.305 120.897 115.700 -0.179 0.000 2.733 1127 S HA 0.543 5.015 4.470 0.003 0.000 0.307 1127 S C -0.975 173.612 174.600 -0.022 0.000 1.127 1127 S CA -0.483 57.661 58.200 -0.093 0.000 1.097 1127 S CB 0.419 63.576 63.200 -0.073 0.000 1.003 1127 S HN 0.956 nan 8.310 nan 0.000 0.477 1128 C N 5.532 124.838 119.300 0.010 0.000 2.355 1128 C HA 0.921 5.382 4.460 0.003 0.000 0.332 1128 C C -0.386 174.578 174.990 -0.043 0.000 1.255 1128 C CA 0.046 59.052 59.018 -0.019 0.000 1.792 1128 C CB 0.087 27.858 27.740 0.052 0.000 2.300 1128 C HN 0.744 nan 8.230 nan 0.000 0.515 1129 V N 6.465 126.334 119.914 -0.076 0.000 3.049 1129 V HA 0.487 4.609 4.120 0.003 0.000 0.309 1129 V C -2.360 173.679 176.094 -0.093 0.000 1.148 1129 V CA -1.521 60.736 62.300 -0.071 0.000 0.990 1129 V CB 2.507 34.309 31.823 -0.036 0.000 1.039 1129 V HN 0.733 nan 8.190 nan 0.000 0.430 1130 P HA 0.362 nan 4.420 nan 0.000 0.268 1130 P C -1.148 176.046 177.300 -0.177 0.000 1.204 1130 P CA 0.241 63.278 63.100 -0.105 0.000 0.768 1130 P CB 0.592 32.259 31.700 -0.055 0.000 0.842 1131 A N 2.770 125.487 122.820 -0.172 0.000 2.374 1131 A HA 0.479 4.801 4.320 0.003 0.000 0.305 1131 A C 0.055 177.573 177.584 -0.110 0.000 1.053 1131 A CA -0.376 51.558 52.037 -0.172 0.000 0.726 1131 A CB 0.713 19.703 19.000 -0.016 0.000 1.229 1131 A HN 0.580 nan 8.150 nan 0.000 0.431 1132 H N 0.787 119.897 119.070 0.067 0.000 2.595 1132 H HA 0.119 4.677 4.556 0.003 0.000 0.265 1132 H C 0.282 175.645 175.328 0.058 0.000 0.953 1132 H CA 0.890 56.968 56.048 0.049 0.000 1.197 1132 H CB 0.241 30.038 29.762 0.058 0.000 1.438 1132 H HN 0.744 nan 8.280 nan 0.000 0.531 1133 H N 0.805 119.898 119.070 0.039 0.000 2.679 1133 H HA 0.366 4.924 4.556 0.003 0.000 0.367 1133 H C -0.629 174.596 175.328 -0.173 0.000 1.162 1133 H CA -0.668 55.317 56.048 -0.106 0.000 1.181 1133 H CB 2.443 32.081 29.762 -0.207 0.000 1.693 1133 H HN 0.015 nan 8.280 nan 0.000 0.538 1134 K N 4.336 124.302 120.400 -0.723 0.000 2.263 1134 K HA 0.240 4.561 4.320 0.003 0.000 0.272 1134 K C -1.460 174.932 176.600 -0.346 0.000 1.033 1134 K CA -0.386 55.681 56.287 -0.366 0.000 0.884 1134 K CB 0.455 32.796 32.500 -0.264 0.000 1.107 1134 K HN 0.406 nan 8.250 nan 0.000 0.460 1135 Y N 3.616 124.040 120.300 0.206 0.000 2.534 1135 Y HA 0.365 4.916 4.550 0.003 0.000 0.329 1135 Y C -1.723 174.325 175.900 0.245 0.000 1.154 1135 Y CA -2.248 56.003 58.100 0.253 0.000 1.192 1135 Y CB 1.113 39.721 38.460 0.246 0.000 1.275 1135 Y HN 0.590 nan 8.280 nan 0.000 0.491 1136 P HA -0.001 nan 4.420 nan 0.000 0.271 1136 P C -1.119 176.399 177.300 0.363 0.000 1.218 1136 P CA -0.179 63.088 63.100 0.278 0.000 0.780 1136 P CB 0.712 32.538 31.700 0.211 0.000 0.901 1137 N N 0.836 119.703 118.700 0.279 0.000 2.518 1137 N HA 0.259 5.000 4.740 0.003 0.000 0.266 1137 N C -0.315 175.444 175.510 0.415 0.000 1.196 1137 N CA -0.179 53.074 53.050 0.337 0.000 0.947 1137 N CB 0.994 39.593 38.487 0.186 0.000 1.098 1137 N HN 0.307 nan 8.380 nan 0.000 0.450 1138 V N 0.522 120.737 119.914 0.501 0.000 2.668 1138 V HA 0.354 4.475 4.120 0.003 0.000 0.304 1138 V C -0.394 175.630 176.094 -0.117 0.000 1.071 1138 V CA -1.011 61.422 62.300 0.222 0.000 0.894 1138 V CB 1.714 33.629 31.823 0.153 0.000 1.008 1138 V HN 0.661 nan 8.190 nan 0.000 0.425 1139 K N 5.793 125.869 120.400 -0.539 0.000 2.270 1139 K HA 0.633 4.954 4.320 0.003 0.000 0.276 1139 K C -0.950 175.436 176.600 -0.357 0.000 1.023 1139 K CA -0.462 55.251 56.287 -0.957 0.000 0.955 1139 K CB 0.918 32.955 32.500 -0.772 0.000 0.975 1139 K HN 0.813 nan 8.250 nan 0.000 0.471 1140 I N 2.434 122.856 120.570 -0.247 0.000 2.436 1140 I HA 0.201 4.372 4.170 0.003 0.000 0.289 1140 I C -0.741 175.309 176.117 -0.112 0.000 1.010 1140 I CA -0.731 60.484 61.300 -0.142 0.000 1.098 1140 I CB 2.212 40.160 38.000 -0.086 0.000 1.266 1140 I HN 0.491 nan 8.210 nan 0.000 0.434 1141 S N 5.147 120.764 115.700 -0.139 0.000 2.502 1141 S HA 0.354 4.826 4.470 0.003 0.000 0.304 1141 S C 1.065 175.582 174.600 -0.138 0.000 1.097 1141 S CA -0.679 57.466 58.200 -0.092 0.000 1.045 1141 S CB 1.659 64.823 63.200 -0.061 0.000 1.019 1141 S HN 0.547 nan 8.310 nan 0.000 0.481 1142 I N 1.693 122.200 120.570 -0.105 0.000 2.191 1142 I HA -0.329 3.842 4.170 0.003 0.000 0.248 1142 I C 1.815 177.912 176.117 -0.033 0.000 1.061 1142 I CA 1.607 62.858 61.300 -0.082 0.000 1.329 1142 I CB -1.149 36.808 38.000 -0.072 0.000 1.024 1142 I HN 0.523 nan 8.210 nan 0.000 0.423 1143 D N 1.563 121.940 120.400 -0.039 0.000 2.156 1143 D HA -0.275 4.366 4.640 0.003 0.000 0.190 1143 D C 1.993 178.263 176.300 -0.051 0.000 0.998 1143 D CA 2.160 56.141 54.000 -0.032 0.000 0.842 1143 D CB -0.765 40.015 40.800 -0.033 0.000 0.974 1143 D HN 0.778 nan 8.370 nan 0.000 0.447 1144 E N 0.794 120.951 120.200 -0.071 0.000 2.448 1144 E HA -0.133 4.219 4.350 0.003 0.000 0.203 1144 E C 0.591 177.130 176.600 -0.102 0.000 1.046 1144 E CA 0.501 56.852 56.400 -0.081 0.000 0.871 1144 E CB -0.317 29.331 29.700 -0.087 0.000 0.790 1144 E HN 0.360 nan 8.360 nan 0.000 0.545 1145 I N 2.286 122.790 120.570 -0.110 0.000 2.359 1145 I HA 0.106 4.278 4.170 0.003 0.000 0.294 1145 I C 0.047 176.073 176.117 -0.151 0.000 0.987 1145 I CA -0.893 60.327 61.300 -0.134 0.000 1.225 1145 I CB 1.765 39.681 38.000 -0.140 0.000 1.366 1145 I HN -0.032 nan 8.210 nan 0.000 0.466 1146 T N 3.887 118.332 114.554 -0.181 0.000 2.811 1146 T HA 0.342 4.694 4.350 0.003 0.000 0.309 1146 T C -2.172 172.339 174.700 -0.316 0.000 1.005 1146 T CA -1.928 60.050 62.100 -0.203 0.000 0.955 1146 T CB 0.286 69.068 68.868 -0.144 0.000 0.970 1146 T HN 0.339 nan 8.240 nan 0.000 0.496 1147 P HA 0.100 nan 4.420 nan 0.000 0.264 1147 P C -0.323 176.763 177.300 -0.356 0.000 1.229 1147 P CA -0.470 62.177 63.100 -0.756 0.000 0.780 1147 P CB 0.382 31.318 31.700 -1.274 0.000 0.808 1148 M N 4.826 124.281 119.600 -0.241 0.000 2.775 1148 M HA 0.076 4.558 4.480 0.003 0.000 0.313 1148 M C 0.444 176.695 176.300 -0.081 0.000 1.429 1148 M CA -0.555 54.668 55.300 -0.128 0.000 1.494 1148 M CB -1.090 31.457 32.600 -0.088 0.000 1.274 1148 M HN 0.293 nan 8.290 nan 0.000 0.491 1149 E N 2.235 122.389 120.200 -0.076 0.000 2.366 1149 E HA 0.581 4.933 4.350 0.003 0.000 0.266 1149 E C -0.313 176.280 176.600 -0.012 0.000 1.051 1149 E CA -0.419 55.963 56.400 -0.030 0.000 0.884 1149 E CB 0.667 30.352 29.700 -0.026 0.000 1.006 1149 E HN 0.648 nan 8.360 nan 0.000 0.417 1150 T N -1.266 113.294 114.554 0.010 0.000 2.648 1150 T HA 0.645 4.997 4.350 0.003 0.000 0.304 1150 T C 0.388 175.104 174.700 0.026 0.000 1.312 1150 T CA -0.423 61.684 62.100 0.012 0.000 1.023 1150 T CB 0.862 69.737 68.868 0.012 0.000 1.612 1150 T HN 1.329 nan 8.240 nan 0.000 0.487 1151 G N 0.145 108.959 108.800 0.023 0.000 2.814 1151 G HA2 0.272 4.233 3.960 0.003 0.000 0.677 1151 G HA3 0.272 4.233 3.960 0.003 0.000 0.677 1151 G C -1.139 173.776 174.900 0.024 0.000 1.429 1151 G CA 0.092 45.210 45.100 0.031 0.000 0.868 1151 G HN 1.231 nan 8.290 nan 0.000 0.553 1152 D N -0.164 120.251 120.400 0.026 0.000 2.947 1152 D HA 0.625 5.266 4.640 0.003 0.000 0.224 1152 D C -0.899 175.420 176.300 0.032 0.000 1.230 1152 D CA -1.148 52.865 54.000 0.021 0.000 0.871 1152 D CB 2.123 42.928 40.800 0.009 0.000 1.671 1152 D HN 0.167 nan 8.370 nan 0.000 0.507 1153 P HA -0.135 nan 4.420 nan 0.000 0.226 1153 P C 1.289 178.612 177.300 0.037 0.000 1.146 1153 P CA 0.397 63.520 63.100 0.038 0.000 0.773 1153 P CB 0.451 32.167 31.700 0.027 0.000 0.772 1154 L N 0.300 121.538 121.223 0.026 0.000 2.313 1154 L HA 0.035 4.377 4.340 0.003 0.000 0.214 1154 L C 1.443 178.326 176.870 0.022 0.000 1.119 1154 L CA 1.712 56.564 54.840 0.019 0.000 0.809 1154 L CB -0.879 41.184 42.059 0.007 0.000 0.933 1154 L HN -0.008 nan 8.230 nan 0.000 0.449 1155 T N -3.206 111.363 114.554 0.025 0.000 3.228 1155 T HA 0.282 4.634 4.350 0.003 0.000 0.278 1155 T C 0.681 175.431 174.700 0.083 0.000 1.014 1155 T CA -0.346 61.763 62.100 0.015 0.000 0.904 1155 T CB -0.432 68.416 68.868 -0.033 0.000 1.110 1155 T HN 0.168 nan 8.240 nan 0.000 0.541 1156 L N 1.412 122.707 121.223 0.120 0.000 3.829 1156 L HA -0.221 4.121 4.340 0.003 0.000 0.440 1156 L C 0.268 177.280 176.870 0.236 0.000 1.192 1156 L CA 0.721 55.672 54.840 0.185 0.000 0.848 1156 L CB -2.263 39.957 42.059 0.268 0.000 1.744 1156 L HN 0.640 nan 8.230 nan 0.000 0.920 1157 N N -0.551 118.244 118.700 0.158 0.000 2.387 1157 N HA 0.060 4.802 4.740 0.003 0.000 0.259 1157 N C 0.235 175.809 175.510 0.107 0.000 1.369 1157 N CA -0.480 52.670 53.050 0.168 0.000 0.867 1157 N CB 0.436 39.015 38.487 0.153 0.000 1.341 1157 N HN 0.504 nan 8.380 nan 0.000 0.495 1158 Q N 2.643 122.489 119.800 0.078 0.000 2.301 1158 Q HA 0.081 4.423 4.340 0.003 0.000 0.262 1158 Q C -0.254 175.778 176.000 0.054 0.000 1.168 1158 Q CA 0.183 56.018 55.803 0.053 0.000 0.908 1158 Q CB 0.168 28.929 28.738 0.039 0.000 1.348 1158 Q HN 0.480 nan 8.270 nan 0.000 0.441 1159 R N 1.843 122.382 120.500 0.065 0.000 2.774 1159 R HA 0.626 4.967 4.340 0.003 0.000 0.272 1159 R C -1.076 175.271 176.300 0.079 0.000 1.000 1159 R CA -1.122 55.024 56.100 0.076 0.000 0.906 1159 R CB 1.406 31.775 30.300 0.115 0.000 1.227 1159 R HN 0.240 nan 8.270 nan 0.000 0.468 1160 K N 2.628 123.095 120.400 0.111 0.000 2.307 1160 K HA 0.398 4.720 4.320 0.003 0.000 0.263 1160 K C -0.203 176.527 176.600 0.216 0.000 0.973 1160 K CA -0.665 55.697 56.287 0.126 0.000 0.846 1160 K CB 1.725 34.349 32.500 0.206 0.000 1.100 1160 K HN 0.583 nan 8.250 nan 0.000 0.438 1161 I N -0.266 120.373 120.570 0.114 0.000 2.392 1161 I HA 0.421 4.593 4.170 0.003 0.000 0.295 1161 I C -1.191 175.021 176.117 0.160 0.000 0.985 1161 I CA -0.856 60.582 61.300 0.229 0.000 1.221 1161 I CB 0.652 38.758 38.000 0.178 0.000 1.366 1161 I HN 0.414 nan 8.210 nan 0.000 0.467 1162 Y N 4.339 124.769 120.300 0.218 0.000 2.345 1162 Y HA 0.346 4.898 4.550 0.003 0.000 0.331 1162 Y C -0.231 175.850 175.900 0.301 0.000 0.959 1162 Y CA -0.792 57.429 58.100 0.201 0.000 1.204 1162 Y CB 1.540 40.138 38.460 0.229 0.000 1.135 1162 Y HN 0.500 nan 8.280 nan 0.000 0.477 1163 Q N 3.962 123.906 119.800 0.239 0.000 2.307 1163 Q HA 0.095 4.436 4.340 0.003 0.000 0.261 1163 Q C -0.222 175.889 176.000 0.186 0.000 1.051 1163 Q CA 0.288 56.221 55.803 0.217 0.000 0.911 1163 Q CB 0.677 29.382 28.738 -0.055 0.000 1.227 1163 Q HN 0.907 nan 8.270 nan 0.000 0.418 1164 Y N 0.974 121.310 120.300 0.060 0.000 2.259 1164 Y HA 0.086 4.638 4.550 0.003 0.000 0.285 1164 Y C 0.997 176.936 175.900 0.064 0.000 1.130 1164 Y CA 0.030 58.164 58.100 0.056 0.000 1.144 1164 Y CB 0.634 39.120 38.460 0.043 0.000 1.093 1164 Y HN 0.403 nan 8.280 nan 0.000 0.507 1165 I N 2.074 122.779 120.570 0.224 0.000 2.276 1165 I HA 0.139 4.310 4.170 0.003 0.000 0.290 1165 I C -0.482 175.710 176.117 0.126 0.000 1.109 1165 I CA 0.314 61.697 61.300 0.137 0.000 1.229 1165 I CB -1.049 37.034 38.000 0.139 0.000 1.452 1165 I HN 0.365 nan 8.210 nan 0.000 0.497 1166 H N 7.705 126.773 119.070 -0.003 0.000 3.046 1166 H HA 0.333 4.891 4.556 0.003 0.000 0.361 1166 H C -2.454 172.842 175.328 -0.052 0.000 1.235 1166 H CA -1.442 54.610 56.048 0.008 0.000 1.146 1166 H CB 2.972 32.776 29.762 0.070 0.000 1.859 1166 H HN 0.003 nan 8.280 nan 0.000 0.548 1167 P HA -0.151 nan 4.420 nan 0.000 0.217 1167 P C 0.900 178.280 177.300 0.134 0.000 1.148 1167 P CA 1.315 64.400 63.100 -0.026 0.000 0.834 1167 P CB 0.366 31.991 31.700 -0.126 0.000 0.783 1168 N N -1.085 117.843 118.700 0.380 0.000 2.520 1168 N HA -0.078 4.664 4.740 0.003 0.000 0.185 1168 N C 1.498 177.023 175.510 0.026 0.000 1.068 1168 N CA 0.995 54.112 53.050 0.112 0.000 0.911 1168 N CB -0.212 38.257 38.487 -0.030 0.000 0.961 1168 N HN 0.204 nan 8.380 nan 0.000 0.446 1169 V N -1.872 118.063 119.914 0.035 0.000 3.480 1169 V HA 0.320 4.442 4.120 0.003 0.000 0.263 1169 V C 0.205 176.279 176.094 -0.034 0.000 1.442 1169 V CA 0.369 62.658 62.300 -0.017 0.000 1.053 1169 V CB 0.012 31.812 31.823 -0.039 0.000 0.846 1169 V HN 0.335 nan 8.190 nan 0.000 0.440 1170 C N -0.984 118.277 119.300 -0.066 0.000 3.253 1170 C HA 0.631 5.093 4.460 0.003 0.000 0.342 1170 C C -0.690 174.115 174.990 -0.309 0.000 1.306 1170 C CA -0.788 58.136 59.018 -0.156 0.000 1.207 1170 C CB 0.826 28.476 27.740 -0.150 0.000 1.479 1170 C HN 0.560 nan 8.230 nan 0.000 0.469 1171 E N 1.284 121.216 120.200 -0.446 0.000 2.283 1171 E HA 0.735 5.087 4.350 0.003 0.000 0.267 1171 E C -0.086 175.903 176.600 -1.017 0.000 1.045 1171 E CA -0.049 55.910 56.400 -0.734 0.000 0.884 1171 E CB 1.731 30.861 29.700 -0.951 0.000 1.106 1171 E HN 1.086 nan 8.360 nan 0.000 0.408 1172 S N -0.551 114.592 115.700 -0.929 0.000 2.578 1172 S HA 0.153 4.624 4.470 0.003 0.000 0.272 1172 S C 0.193 174.716 174.600 -0.129 0.000 1.145 1172 S CA -0.925 56.992 58.200 -0.472 0.000 0.835 1172 S CB 0.318 63.291 63.200 -0.378 0.000 1.104 1172 S HN 0.645 nan 8.310 nan 0.000 0.458 1173 C N 1.355 120.776 119.300 0.201 0.000 2.453 1173 C HA 0.033 4.495 4.460 0.003 0.000 0.277 1173 C C 2.228 177.251 174.990 0.055 0.000 1.262 1173 C CA 1.476 60.605 59.018 0.186 0.000 1.718 1173 C CB -1.511 26.321 27.740 0.153 0.000 2.031 1173 C HN 0.995 nan 8.230 nan 0.000 0.480 1174 Q N -1.807 118.015 119.800 0.038 0.000 1.891 1174 Q HA 0.259 4.601 4.340 0.003 0.000 0.206 1174 Q C 0.276 176.292 176.000 0.026 0.000 0.710 1174 Q CA -0.337 55.477 55.803 0.017 0.000 0.840 1174 Q CB -0.480 28.263 28.738 0.009 0.000 1.211 1174 Q HN 0.363 nan 8.270 nan 0.000 0.424 1175 L N 2.605 123.860 121.223 0.053 0.000 2.483 1175 L HA 0.176 4.518 4.340 0.003 0.000 0.276 1175 L C -0.823 176.075 176.870 0.046 0.000 1.213 1175 L CA 1.151 56.030 54.840 0.064 0.000 0.843 1175 L CB 0.662 42.795 42.059 0.123 0.000 1.107 1175 L HN 0.159 nan 8.230 nan 0.000 0.487 1176 Q N 6.192 126.018 119.800 0.043 0.000 2.263 1176 Q HA 0.460 4.802 4.340 0.003 0.000 0.262 1176 Q C -1.356 174.583 176.000 -0.101 0.000 0.984 1176 Q CA -0.253 55.576 55.803 0.044 0.000 0.813 1176 Q CB 2.206 31.042 28.738 0.163 0.000 1.299 1176 Q HN 0.738 nan 8.270 nan 0.000 0.428 1177 M N 0.657 120.113 119.600 -0.239 0.000 2.591 1177 M HA 0.837 5.319 4.480 0.003 0.000 0.306 1177 M C -0.147 175.606 176.300 -0.912 0.000 1.190 1177 M CA -0.804 54.148 55.300 -0.579 0.000 0.889 1177 M CB 2.869 35.319 32.600 -0.249 0.000 1.728 1177 M HN 0.699 nan 8.290 nan 0.000 0.458 1178 G N 0.710 108.577 108.800 -1.556 0.000 2.704 1178 G HA2 0.573 4.535 3.960 0.003 0.000 0.293 1178 G HA3 0.573 4.535 3.960 0.003 0.000 0.293 1178 G C -2.696 171.831 174.900 -0.623 0.000 1.421 1178 G CA -0.400 44.090 45.100 -1.017 0.000 0.870 1178 G HN 0.693 nan 8.290 nan 0.000 0.492 1179 Y N 0.948 121.167 120.300 -0.134 0.000 2.331 1179 Y HA 0.619 5.170 4.550 0.003 0.000 0.334 1179 Y C -0.441 175.467 175.900 0.013 0.000 0.960 1179 Y CA -0.601 57.417 58.100 -0.138 0.000 1.130 1179 Y CB 2.130 40.499 38.460 -0.151 0.000 1.164 1179 Y HN 0.505 nan 8.280 nan 0.000 0.458 1180 T N 7.438 122.005 114.554 0.021 0.000 2.848 1180 T HA 0.477 4.828 4.350 0.003 0.000 0.285 1180 T C -0.696 173.933 174.700 -0.118 0.000 0.995 1180 T CA -0.613 61.414 62.100 -0.121 0.000 0.970 1180 T CB 0.873 69.327 68.868 -0.689 0.000 0.976 1180 T HN 0.566 nan 8.240 nan 0.000 0.441 1181 I N 0.863 121.475 120.570 0.069 0.000 2.418 1181 I HA 0.513 4.685 4.170 0.003 0.000 0.287 1181 I C -0.677 175.436 176.117 -0.006 0.000 1.008 1181 I CA -1.191 60.126 61.300 0.029 0.000 1.104 1181 I CB 1.127 39.164 38.000 0.063 0.000 1.264 1181 I HN 0.258 nan 8.210 nan 0.000 0.438 1182 L N 5.464 126.614 121.223 -0.121 0.000 2.369 1182 L HA 0.244 4.585 4.340 0.003 0.000 0.279 1182 L C 0.822 177.631 176.870 -0.102 0.000 1.108 1182 L CA 0.593 55.335 54.840 -0.163 0.000 0.852 1182 L CB 0.753 42.512 42.059 -0.500 0.000 1.169 1182 L HN 0.799 nan 8.230 nan 0.000 0.452 1183 E N 6.502 126.682 120.200 -0.033 0.000 2.392 1183 E HA 0.131 4.483 4.350 0.003 0.000 0.264 1183 E C -2.221 174.368 176.600 -0.018 0.000 1.024 1183 E CA -1.573 54.820 56.400 -0.011 0.000 0.903 1183 E CB 1.028 30.735 29.700 0.012 0.000 0.963 1183 E HN 0.281 nan 8.360 nan 0.000 0.432 1184 P HA -0.047 nan 4.420 nan 0.000 0.261 1184 P C 0.155 177.459 177.300 0.007 0.000 1.165 1184 P CA 1.484 64.582 63.100 -0.003 0.000 0.759 1184 P CB 0.273 31.976 31.700 0.004 0.000 0.772 1185 G N 1.128 109.934 108.800 0.011 0.000 2.141 1185 G HA2 -0.169 3.793 3.960 0.003 0.000 0.242 1185 G HA3 -0.169 3.793 3.960 0.003 0.000 0.242 1185 G C 0.130 175.052 174.900 0.037 0.000 0.982 1185 G CA -0.041 45.073 45.100 0.023 0.000 0.662 1185 G HN 0.612 nan 8.290 nan 0.000 0.527 1186 S N -1.303 114.415 115.700 0.031 0.000 2.588 1186 S HA 0.874 5.346 4.470 0.003 0.000 0.275 1186 S C 0.345 174.968 174.600 0.039 0.000 1.130 1186 S CA 0.162 58.400 58.200 0.063 0.000 0.855 1186 S CB 2.150 65.385 63.200 0.058 0.000 1.116 1186 S HN 1.711 nan 8.310 nan 0.000 0.472 1187 A N 0.612 123.495 122.820 0.106 0.000 2.455 1187 A HA 0.385 4.706 4.320 0.003 0.000 0.233 1187 A C -1.061 176.626 177.584 0.171 0.000 0.968 1187 A CA -0.472 51.634 52.037 0.115 0.000 1.189 1187 A CB -0.158 18.879 19.000 0.061 0.000 1.175 1187 A HN 0.671 nan 8.150 nan 0.000 0.451 1188 W N -0.238 121.173 121.300 0.186 0.000 2.671 1188 W HA 0.556 5.218 4.660 0.003 0.000 0.360 1188 W C 0.461 177.108 176.519 0.215 0.000 1.128 1188 W CA -0.634 56.816 57.345 0.176 0.000 1.184 1188 W CB 1.170 30.681 29.460 0.086 0.000 1.415 1188 W HN 0.150 nan 8.180 nan 0.000 0.604 1189 N N 0.414 119.449 118.700 0.559 0.000 2.238 1189 N HA 0.057 4.799 4.740 0.003 0.000 0.235 1189 N C -0.180 175.479 175.510 0.249 0.000 1.209 1189 N CA 0.085 53.356 53.050 0.369 0.000 0.879 1189 N CB 0.971 39.600 38.487 0.238 0.000 1.136 1189 N HN 0.254 nan 8.380 nan 0.000 0.517 1200 M N 0.481 120.126 119.600 0.075 0.000 2.144 1200 M HA 0.452 4.934 4.480 0.003 0.000 0.356 1200 M C -0.924 175.376 176.300 -0.000 0.000 1.217 1200 M CA 0.681 56.001 55.300 0.033 0.000 1.087 1200 M CB 1.232 33.849 32.600 0.028 0.000 1.609 1200 M HN 0.336 nan 8.290 nan 0.000 0.467 1201 E N 2.722 122.877 120.200 -0.074 0.000 2.263 1201 E HA 0.857 5.209 4.350 0.003 0.000 0.264 1201 E C -1.389 175.180 176.600 -0.052 0.000 0.923 1201 E CA -1.274 55.079 56.400 -0.079 0.000 0.802 1201 E CB 2.234 31.825 29.700 -0.181 0.000 1.228 1201 E HN 0.880 nan 8.360 nan 0.000 0.417 1202 A N 2.062 124.830 122.820 -0.086 0.000 2.381 1202 A HA 0.574 4.896 4.320 0.003 0.000 0.299 1202 A C -1.792 175.737 177.584 -0.091 0.000 1.049 1202 A CA -0.548 51.367 52.037 -0.204 0.000 0.715 1202 A CB 0.534 19.119 19.000 -0.691 0.000 1.222 1202 A HN 0.479 nan 8.150 nan 0.000 0.428 1203 Y N 0.500 120.664 120.300 -0.226 0.000 2.446 1203 Y HA 0.625 5.177 4.550 0.003 0.000 0.338 1203 Y C 0.121 175.877 175.900 -0.240 0.000 1.055 1203 Y CA -1.013 56.957 58.100 -0.218 0.000 1.101 1203 Y CB 2.259 40.509 38.460 -0.350 0.000 1.221 1203 Y HN 0.539 nan 8.280 nan 0.000 0.460 1204 V N 4.678 124.496 119.914 -0.159 0.000 2.524 1204 V HA 0.490 4.611 4.120 0.003 0.000 0.297 1204 V C -1.821 174.243 176.094 -0.051 0.000 1.035 1204 V CA -0.768 61.457 62.300 -0.125 0.000 0.867 1204 V CB 0.637 32.167 31.823 -0.489 0.000 1.004 1204 V HN 0.655 nan 8.190 nan 0.000 0.426 1205 Y N 7.687 128.065 120.300 0.130 0.000 2.334 1205 Y HA 0.788 5.340 4.550 0.003 0.000 0.328 1205 Y C 0.141 176.147 175.900 0.176 0.000 1.130 1205 Y CA -0.305 57.847 58.100 0.087 0.000 1.163 1205 Y CB 1.600 40.026 38.460 -0.057 0.000 1.207 1205 Y HN 0.767 nan 8.280 nan 0.000 0.471 1206 F N -1.924 118.152 119.950 0.210 0.000 2.985 1206 F HA 0.540 5.069 4.527 0.003 0.000 0.322 1206 F C -0.832 175.037 175.800 0.115 0.000 1.187 1206 F CA -1.812 56.254 58.000 0.109 0.000 0.910 1206 F CB 0.734 39.731 39.000 -0.006 0.000 1.411 1206 F HN 0.259 nan 8.300 nan 0.000 0.492 1207 D N 1.346 121.930 120.400 0.307 0.000 2.697 1207 D HA -0.141 4.501 4.640 0.003 0.000 0.238 1207 D C -0.820 175.539 176.300 0.099 0.000 1.152 1207 D CA 1.522 55.630 54.000 0.180 0.000 0.666 1207 D CB -0.702 40.203 40.800 0.174 0.000 1.037 1207 D HN 0.781 nan 8.370 nan 0.000 0.423 1208 M N -2.213 117.453 119.600 0.110 0.000 2.501 1208 M HA 0.541 5.023 4.480 0.003 0.000 0.293 1208 M C -0.051 176.292 176.300 0.071 0.000 1.192 1208 M CA -1.052 54.308 55.300 0.100 0.000 0.886 1208 M CB 2.377 35.051 32.600 0.123 0.000 1.710 1208 M HN -0.351 nan 8.290 nan 0.000 0.457 1209 E N 1.991 122.225 120.200 0.058 0.000 2.492 1209 E HA -0.101 4.251 4.350 0.003 0.000 0.266 1209 E C 0.481 177.101 176.600 0.033 0.000 1.047 1209 E CA 0.468 56.892 56.400 0.040 0.000 0.968 1209 E CB 0.643 30.363 29.700 0.034 0.000 0.960 1209 E HN 0.930 nan 8.360 nan 0.000 0.452 1210 E N 1.289 121.505 120.200 0.026 0.000 2.160 1210 E HA -0.227 4.125 4.350 0.003 0.000 0.195 1210 E C 0.271 176.877 176.600 0.011 0.000 0.991 1210 E CA 1.268 57.680 56.400 0.020 0.000 0.810 1210 E CB 0.282 29.992 29.700 0.017 0.000 0.742 1210 E HN 0.322 nan 8.360 nan 0.000 0.466 1211 D N 0.171 120.577 120.400 0.011 0.000 2.360 1211 D HA -0.022 4.620 4.640 0.003 0.000 0.210 1211 D C 0.450 176.751 176.300 0.001 0.000 1.047 1211 D CA 0.538 54.541 54.000 0.004 0.000 0.854 1211 D CB 0.271 41.076 40.800 0.008 0.000 0.936 1211 D HN 0.212 nan 8.370 nan 0.000 0.514 1212 T N -0.027 114.531 114.554 0.008 0.000 2.913 1212 T HA 0.460 4.812 4.350 0.003 0.000 0.297 1212 T C 0.337 175.015 174.700 -0.036 0.000 1.029 1212 T CA -0.720 61.383 62.100 0.006 0.000 1.104 1212 T CB 1.357 70.246 68.868 0.035 0.000 0.964 1212 T HN 0.102 nan 8.240 nan 0.000 0.532 1213 R N 1.579 122.039 120.500 -0.066 0.000 2.740 1213 R HA 0.699 5.041 4.340 0.003 0.000 0.273 1213 R C -1.222 174.937 176.300 -0.235 0.000 0.998 1213 R CA -1.215 54.782 56.100 -0.171 0.000 0.900 1213 R CB 1.106 31.288 30.300 -0.197 0.000 1.223 1213 R HN 0.710 nan 8.270 nan 0.000 0.466 1214 I N -1.762 118.552 120.570 -0.426 0.000 2.493 1214 I HA 0.507 4.679 4.170 0.003 0.000 0.298 1214 I C -1.114 174.708 176.117 -0.493 0.000 0.998 1214 I CA -0.921 60.071 61.300 -0.514 0.000 1.137 1214 I CB 1.113 38.489 38.000 -1.039 0.000 1.310 1214 I HN 0.485 nan 8.210 nan 0.000 0.445 1215 F N 4.898 124.579 119.950 -0.448 0.000 2.309 1215 F HA 0.314 4.843 4.527 0.003 0.000 0.366 1215 F C 0.505 176.126 175.800 -0.299 0.000 1.104 1215 F CA -0.248 57.524 58.000 -0.380 0.000 1.179 1215 F CB -0.124 38.584 39.000 -0.488 0.000 1.437 1215 F HN 0.564 nan 8.300 nan 0.000 0.528 1216 H N 5.457 124.397 119.070 -0.217 0.000 2.944 1216 H HA 0.180 4.738 4.556 0.003 0.000 0.278 1216 H C -0.084 175.223 175.328 -0.036 0.000 1.083 1216 H CA -0.394 55.553 56.048 -0.167 0.000 1.479 1216 H CB 0.666 30.324 29.762 -0.174 0.000 1.486 1216 H HN 0.293 nan 8.280 nan 0.000 0.493 1217 M N 6.472 125.888 119.600 -0.306 0.000 2.242 1217 M HA 0.198 4.679 4.480 0.003 0.000 0.344 1217 M C 0.387 176.538 176.300 -0.248 0.000 1.140 1217 M CA 0.104 55.316 55.300 -0.147 0.000 1.160 1217 M CB 0.625 33.187 32.600 -0.063 0.000 1.491 1217 M HN 0.720 nan 8.290 nan 0.000 0.459 1218 M N 0.068 119.605 119.600 -0.106 0.000 2.880 1218 M HA 0.875 5.356 4.480 0.003 0.000 0.269 1218 M C -0.308 175.948 176.300 -0.073 0.000 1.248 1218 M CA -0.294 54.929 55.300 -0.128 0.000 0.821 1218 M CB 2.228 34.733 32.600 -0.159 0.000 1.650 1218 M HN 0.839 nan 8.290 nan 0.000 0.479 1219 G N 1.151 109.911 108.800 -0.067 0.000 2.661 1219 G HA2 -0.074 3.888 3.960 0.003 0.000 0.685 1219 G HA3 -0.074 3.888 3.960 0.003 0.000 0.685 1219 G C -1.420 173.601 174.900 0.202 0.000 1.298 1219 G CA -0.499 44.697 45.100 0.160 0.000 0.855 1219 G HN 1.043 nan 8.290 nan 0.000 0.560 1220 K N 1.567 122.156 120.400 0.314 0.000 2.485 1220 K HA 0.225 4.546 4.320 0.003 0.000 0.277 1220 K C -0.511 176.137 176.600 0.081 0.000 0.990 1220 K CA -0.554 55.854 56.287 0.202 0.000 0.994 1220 K CB 0.768 33.336 32.500 0.112 0.000 0.906 1220 K HN 0.260 nan 8.250 nan 0.000 0.488 1221 P HA -0.220 nan 4.420 nan 0.000 0.219 1221 P C -0.153 177.150 177.300 0.004 0.000 1.144 1221 P CA 1.454 64.558 63.100 0.008 0.000 0.806 1221 P CB 0.268 31.963 31.700 -0.009 0.000 0.771 1222 D N -0.238 120.166 120.400 0.006 0.000 2.346 1222 D HA 0.008 4.649 4.640 0.003 0.000 0.206 1222 D C 0.560 176.855 176.300 -0.009 0.000 1.001 1222 D CA 0.645 54.642 54.000 -0.005 0.000 0.871 1222 D CB 0.269 41.063 40.800 -0.010 0.000 0.943 1222 D HN 0.412 nan 8.370 nan 0.000 0.518 1223 E N 1.099 121.298 120.200 -0.003 0.000 3.896 1223 E HA 0.092 4.444 4.350 0.003 0.000 0.217 1223 E C -0.202 176.400 176.600 0.003 0.000 1.150 1223 E CA -0.195 56.196 56.400 -0.015 0.000 1.338 1223 E CB 0.834 30.511 29.700 -0.038 0.000 1.242 1223 E HN 0.030 nan 8.360 nan 0.000 0.435 1224 T N -1.056 113.503 114.554 0.008 0.000 2.918 1224 T HA 0.367 4.719 4.350 0.003 0.000 0.302 1224 T C 0.155 174.860 174.700 0.009 0.000 1.045 1224 T CA -0.322 61.786 62.100 0.014 0.000 1.114 1224 T CB 1.702 70.583 68.868 0.022 0.000 0.965 1224 T HN 0.041 nan 8.240 nan 0.000 0.540 1225 K N 0.610 121.012 120.400 0.003 0.000 2.469 1225 K HA 0.426 4.748 4.320 0.003 0.000 0.268 1225 K C -0.748 175.865 176.600 0.022 0.000 1.027 1225 K CA -1.128 55.141 56.287 -0.031 0.000 0.893 1225 K CB 1.948 34.415 32.500 -0.055 0.000 1.460 1225 K HN 0.984 nan 8.250 nan 0.000 0.449 1226 H N -0.588 118.504 119.070 0.036 0.000 2.946 1226 H HA 0.551 5.108 4.556 0.003 0.000 0.365 1226 H C -1.370 173.975 175.328 0.028 0.000 1.197 1226 H CA -1.014 55.056 56.048 0.037 0.000 1.131 1226 H CB 1.407 31.225 29.762 0.094 0.000 1.849 1226 H HN 0.285 nan 8.280 nan 0.000 0.555 1227 L N 2.067 123.427 121.223 0.228 0.000 2.341 1227 L HA 0.334 4.676 4.340 0.003 0.000 0.278 1227 L C -0.406 176.459 176.870 -0.008 0.000 1.005 1227 L CA -1.318 53.591 54.840 0.115 0.000 0.818 1227 L CB 2.278 44.395 42.059 0.096 0.000 1.259 1227 L HN 0.357 nan 8.230 nan 0.000 0.418 1228 V N 4.546 124.396 119.914 -0.107 0.000 2.385 1228 V HA 0.356 4.478 4.120 0.003 0.000 0.269 1228 V C 0.297 176.213 176.094 -0.297 0.000 1.043 1228 V CA -0.033 62.021 62.300 -0.410 0.000 0.906 1228 V CB 1.020 32.585 31.823 -0.430 0.000 0.995 1228 V HN 0.697 nan 8.190 nan 0.000 0.467 1229 M N 3.367 122.754 119.600 -0.355 0.000 2.508 1229 M HA 0.522 5.004 4.480 0.003 0.000 0.327 1229 M C 0.041 176.204 176.300 -0.228 0.000 1.160 1229 M CA -0.148 55.001 55.300 -0.251 0.000 0.980 1229 M CB 2.224 34.667 32.600 -0.262 0.000 1.693 1229 M HN 0.540 nan 8.290 nan 0.000 0.452 1230 S N 0.705 116.332 115.700 -0.121 0.000 2.738 1230 S HA 0.346 4.818 4.470 0.003 0.000 0.284 1230 S C -0.413 174.178 174.600 -0.015 0.000 1.146 1230 S CA -0.878 57.280 58.200 -0.070 0.000 0.997 1230 S CB 0.859 64.041 63.200 -0.030 0.000 1.081 1230 S HN 0.724 nan 8.310 nan 0.000 0.553 1231 N N 1.052 119.768 118.700 0.026 0.000 2.454 1231 N HA 0.021 4.763 4.740 0.003 0.000 0.254 1231 N C -0.412 175.188 175.510 0.150 0.000 1.228 1231 N CA 0.517 53.623 53.050 0.094 0.000 0.900 1231 N CB -0.155 38.387 38.487 0.091 0.000 1.089 1231 N HN 0.663 nan 8.380 nan 0.000 0.449 1232 E N -0.639 119.707 120.200 0.244 0.000 2.513 1232 E HA -0.294 4.058 4.350 0.003 0.000 0.257 1232 E C -0.940 175.801 176.600 0.235 0.000 1.098 1232 E CA 0.538 57.137 56.400 0.332 0.000 0.752 1232 E CB -0.969 28.954 29.700 0.372 0.000 1.324 1232 E HN 0.677 nan 8.360 nan 0.000 0.403 1233 Q N -0.649 119.263 119.800 0.187 0.000 2.348 1233 Q HA 0.780 5.122 4.340 0.003 0.000 0.271 1233 Q C -0.561 175.537 176.000 0.163 0.000 1.067 1233 Q CA -0.349 55.531 55.803 0.129 0.000 0.839 1233 Q CB 2.303 31.084 28.738 0.071 0.000 1.354 1233 Q HN 0.184 nan 8.270 nan 0.000 0.447 1234 A N 0.620 123.529 122.820 0.149 0.000 2.380 1234 A HA 0.906 5.227 4.320 0.003 0.000 0.315 1234 A C -1.423 176.234 177.584 0.122 0.000 1.101 1234 A CA -0.497 51.640 52.037 0.166 0.000 0.771 1234 A CB 1.673 20.857 19.000 0.306 0.000 1.287 1234 A HN 0.683 nan 8.150 nan 0.000 0.436 1235 A N 1.158 123.991 122.820 0.021 0.000 2.371 1235 A HA 0.717 5.039 4.320 0.003 0.000 0.311 1235 A C -0.751 176.832 177.584 -0.002 0.000 1.068 1235 A CA -0.412 51.600 52.037 -0.042 0.000 0.744 1235 A CB 0.634 19.382 19.000 -0.419 0.000 1.239 1235 A HN 0.715 nan 8.150 nan 0.000 0.435 1236 I N 1.726 122.379 120.570 0.138 0.000 2.342 1236 I HA 0.348 4.520 4.170 0.003 0.000 0.291 1236 I C 0.524 176.739 176.117 0.162 0.000 1.010 1236 I CA -0.118 61.264 61.300 0.138 0.000 1.308 1236 I CB 1.843 40.000 38.000 0.263 0.000 1.400 1236 I HN 0.536 nan 8.210 nan 0.000 0.488 1237 S N 8.698 124.426 115.700 0.047 0.000 2.667 1237 S HA 0.448 4.920 4.470 0.003 0.000 0.304 1237 S C -2.315 172.223 174.600 -0.102 0.000 1.135 1237 S CA -1.653 56.526 58.200 -0.035 0.000 1.125 1237 S CB 0.728 63.897 63.200 -0.051 0.000 0.996 1237 S HN 0.335 nan 8.310 nan 0.000 0.474 1238 P HA 0.132 nan 4.420 nan 0.000 0.270 1238 P C 0.784 177.860 177.300 -0.374 0.000 1.223 1238 P CA -0.142 62.756 63.100 -0.336 0.000 0.785 1238 P CB 0.584 31.935 31.700 -0.581 0.000 0.923 1239 S N 1.296 116.896 115.700 -0.167 0.000 2.378 1239 S HA -0.175 4.297 4.470 0.003 0.000 0.229 1239 S C 1.540 176.146 174.600 0.011 0.000 1.052 1239 S CA 1.797 60.000 58.200 0.006 0.000 1.084 1239 S CB -1.016 62.254 63.200 0.116 0.000 0.950 1239 S HN 0.735 nan 8.310 nan 0.000 0.440 1240 W N 1.899 123.259 121.300 0.100 0.000 3.096 1240 W HA 0.477 5.139 4.660 0.002 0.000 0.241 1240 W C 0.496 177.033 176.519 0.031 0.000 1.316 1240 W CA 0.013 57.390 57.345 0.054 0.000 1.520 1240 W CB -0.780 28.709 29.460 0.047 0.000 1.128 1240 W HN 0.208 nan 8.180 nan 0.000 0.707 1241 S N 0.724 116.278 115.700 -0.243 0.000 2.621 1241 S HA 0.535 5.007 4.470 0.003 0.000 0.302 1241 S C 0.054 174.587 174.600 -0.112 0.000 1.093 1241 S CA -0.753 57.321 58.200 -0.211 0.000 1.017 1241 S CB 1.226 64.088 63.200 -0.564 0.000 1.077 1241 S HN -0.020 nan 8.310 nan 0.000 0.517 1242 I N 2.596 123.107 120.570 -0.098 0.000 2.938 1242 I HA 0.142 4.313 4.170 0.003 0.000 0.285 1242 I C 1.063 177.166 176.117 -0.022 0.000 1.182 1242 I CA 0.729 61.942 61.300 -0.144 0.000 1.388 1242 I CB 0.287 38.227 38.000 -0.099 0.000 1.390 1242 I HN 0.887 nan 8.210 nan 0.000 0.600 1243 H N 0.942 119.914 119.070 -0.164 0.000 2.893 1243 H HA 0.112 4.670 4.556 0.003 0.000 0.270 1243 H C 0.792 175.880 175.328 -0.401 0.000 1.095 1243 H CA -0.310 55.587 56.048 -0.252 0.000 1.186 1243 H CB 0.705 30.476 29.762 0.015 0.000 1.562 1243 H HN 0.630 nan 8.280 nan 0.000 0.536 1244 S N 0.537 116.141 115.700 -0.161 0.000 2.645 1244 S HA 0.607 5.079 4.470 0.003 0.000 0.266 1244 S C 0.631 175.093 174.600 -0.229 0.000 1.258 1244 S CA -0.152 58.000 58.200 -0.081 0.000 0.990 1244 S CB 2.092 65.369 63.200 0.127 0.000 0.967 1244 S HN 0.320 nan 8.310 nan 0.000 0.556 1245 G N -0.574 108.203 108.800 -0.039 0.000 2.742 1245 G HA2 0.546 4.508 3.960 0.003 0.000 0.296 1245 G HA3 0.546 4.508 3.960 0.003 0.000 0.296 1245 G C -1.496 173.216 174.900 -0.313 0.000 1.436 1245 G CA -0.728 44.259 45.100 -0.189 0.000 0.928 1245 G HN 1.050 nan 8.290 nan 0.000 0.520 1246 V N 0.220 119.778 119.914 -0.594 0.000 2.495 1246 V HA 0.884 5.006 4.120 0.003 0.000 0.298 1246 V C 0.825 176.658 176.094 -0.435 0.000 1.031 1246 V CA -0.355 61.428 62.300 -0.862 0.000 0.871 1246 V CB 1.332 32.372 31.823 -1.305 0.000 0.988 1246 V HN 1.098 nan 8.190 nan 0.000 0.432 1247 G N 1.310 109.977 108.800 -0.221 0.000 2.434 1247 G HA2 0.466 4.428 3.960 0.003 0.000 0.330 1247 G HA3 0.466 4.428 3.960 0.003 0.000 0.330 1247 G C 0.553 175.430 174.900 -0.039 0.000 1.155 1247 G CA -0.111 44.937 45.100 -0.087 0.000 0.917 1247 G HN 0.636 nan 8.290 nan 0.000 0.493 1248 T N -0.416 114.141 114.554 0.004 0.000 3.023 1248 T HA 0.156 4.508 4.350 0.003 0.000 0.266 1248 T C 1.228 175.944 174.700 0.026 0.000 1.093 1248 T CA 1.527 63.633 62.100 0.011 0.000 1.129 1248 T CB -0.088 68.803 68.868 0.039 0.000 0.899 1248 T HN 0.512 nan 8.240 nan 0.000 0.491 1249 S N -0.963 114.782 115.700 0.075 0.000 3.287 1249 S HA 0.346 4.818 4.470 0.003 0.000 0.324 1249 S C -1.446 173.239 174.600 0.142 0.000 1.205 1249 S CA -0.898 57.350 58.200 0.081 0.000 1.020 1249 S CB 0.211 63.447 63.200 0.061 0.000 1.398 1249 S HN 0.397 nan 8.310 nan 0.000 0.679 1250 N N 0.125 118.873 118.700 0.080 0.000 2.467 1250 N HA 0.540 5.282 4.740 0.003 0.000 0.262 1250 N C -1.183 174.396 175.510 0.115 0.000 1.234 1250 N CA 0.112 53.164 53.050 0.004 0.000 0.952 1250 N CB 0.497 38.974 38.487 -0.017 0.000 1.158 1250 N HN 0.581 nan 8.380 nan 0.000 0.463 1251 Y N -2.963 117.369 120.300 0.053 0.000 2.774 1251 Y HA 0.514 5.065 4.550 0.003 0.000 0.346 1251 Y C -1.582 174.337 175.900 0.032 0.000 1.222 1251 Y CA -1.204 56.920 58.100 0.039 0.000 1.088 1251 Y CB 0.557 39.069 38.460 0.087 0.000 1.354 1251 Y HN 0.333 nan 8.280 nan 0.000 0.455 1252 S N 1.157 116.872 115.700 0.025 0.000 2.677 1252 S HA 0.905 5.376 4.470 0.003 0.000 0.304 1252 S C -1.523 172.864 174.600 -0.355 0.000 1.108 1252 S CA -0.596 57.440 58.200 -0.275 0.000 0.944 1252 S CB 2.009 64.844 63.200 -0.608 0.000 1.127 1252 S HN 1.071 nan 8.310 nan 0.000 0.511 1253 F N -0.849 118.785 119.950 -0.526 0.000 2.688 1253 F HA 0.644 5.173 4.527 0.003 0.000 0.308 1253 F C -2.084 173.573 175.800 -0.238 0.000 1.117 1253 F CA -1.192 56.546 58.000 -0.438 0.000 0.976 1253 F CB 0.683 39.449 39.000 -0.392 0.000 1.291 1253 F HN 0.282 nan 8.300 nan 0.000 0.439 1254 I N 3.935 124.450 120.570 -0.091 0.000 2.339 1254 I HA 0.251 4.422 4.170 0.003 0.000 0.290 1254 I C -0.918 175.083 176.117 -0.193 0.000 0.994 1254 I CA -0.762 60.368 61.300 -0.284 0.000 1.191 1254 I CB 1.218 38.992 38.000 -0.377 0.000 1.343 1254 I HN 0.857 nan 8.210 nan 0.000 0.458 1255 W N 5.341 126.518 121.300 -0.205 0.000 2.478 1255 W HA 0.858 5.520 4.660 0.003 0.000 0.318 1255 W C -1.106 175.301 176.519 -0.187 0.000 1.062 1255 W CA -1.422 55.694 57.345 -0.382 0.000 1.210 1255 W CB 1.318 30.471 29.460 -0.511 0.000 1.325 1255 W HN 0.534 nan 8.180 nan 0.000 0.496 1256 A N 6.772 129.530 122.820 -0.104 0.000 2.371 1256 A HA 0.907 5.229 4.320 0.003 0.000 0.311 1256 A C -0.632 176.967 177.584 0.025 0.000 1.068 1256 A CA -0.992 50.993 52.037 -0.087 0.000 0.744 1256 A CB 1.644 20.602 19.000 -0.071 0.000 1.239 1256 A HN 0.804 nan 8.150 nan 0.000 0.435 1257 M N 0.775 120.430 119.600 0.090 0.000 2.683 1257 M HA 0.860 5.342 4.480 0.003 0.000 0.274 1257 M C -0.614 175.733 176.300 0.077 0.000 1.272 1257 M CA -0.748 54.612 55.300 0.100 0.000 0.833 1257 M CB 1.894 34.606 32.600 0.187 0.000 1.708 1257 M HN 1.354 nan 8.290 nan 0.000 0.463 1258 C N -1.371 117.967 119.300 0.063 0.000 3.216 1258 C HA 1.014 5.476 4.460 0.003 0.000 0.346 1258 C C 0.152 175.173 174.990 0.051 0.000 1.384 1258 C CA 0.388 59.435 59.018 0.049 0.000 1.208 1258 C CB 0.930 28.686 27.740 0.026 0.000 1.483 1258 C HN 1.771 nan 8.230 nan 0.000 0.453 1259 G N 0.405 109.233 108.800 0.047 0.000 2.251 1259 G HA2 0.310 4.272 3.960 0.003 0.000 0.058 1259 G HA3 0.310 4.272 3.960 0.003 0.000 0.058 1259 G C -0.849 174.084 174.900 0.055 0.000 0.922 1259 G CA 0.106 45.239 45.100 0.056 0.000 1.133 1259 G HN 0.970 nan 8.290 nan 0.000 0.410 1260 E N 0.000 120.235 120.200 0.059 0.000 2.725 1260 E HA 0.000 4.352 4.350 0.003 0.000 0.291 1260 E CA 0.000 56.433 56.400 0.054 0.000 0.976 1260 E CB 0.000 29.733 29.700 0.055 0.000 0.812 1260 E HN 0.000 nan 8.360 nan 0.000 0.440