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_C 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 G 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 0.000 175.953 176.000 -0.078 0.000 1.003 999 Q CA 0.000 55.761 55.803 -0.069 0.000 1.022 999 Q CB 0.000 28.689 28.738 -0.082 0.000 1.108 1000 N N 3.012 121.652 118.700 -0.100 0.000 2.635 1000 N HA 0.355 5.094 4.740 -0.002 0.000 0.260 1000 N C -2.045 173.387 175.510 -0.129 0.000 1.078 1000 N CA -0.298 52.691 53.050 -0.101 0.000 1.012 1000 N CB 2.044 40.481 38.487 -0.084 0.000 1.677 1000 N HN 0.758 nan 8.380 nan 0.000 0.514 1001 M N 2.889 122.413 119.600 -0.127 0.000 2.067 1001 M HA 0.270 4.749 4.480 -0.002 0.000 0.286 1001 M C -0.994 175.227 176.300 -0.132 0.000 0.922 1001 M CA -0.522 54.693 55.300 -0.141 0.000 0.937 1001 M CB 1.064 33.587 32.600 -0.128 0.000 1.550 1001 M HN 0.453 nan 8.290 nan 0.000 0.433 1002 E N 3.750 123.865 120.200 -0.143 0.000 2.229 1002 E HA 0.232 4.581 4.350 -0.002 0.000 0.283 1002 E C -0.632 175.890 176.600 -0.129 0.000 1.030 1002 E CA -0.147 56.176 56.400 -0.128 0.000 0.836 1002 E CB 1.126 30.756 29.700 -0.116 0.000 1.068 1002 E HN 0.709 nan 8.360 nan 0.000 0.401 1003 T N 2.939 117.405 114.554 -0.147 0.000 2.909 1003 T HA 0.438 4.787 4.350 -0.002 0.000 0.286 1003 T C -0.062 174.518 174.700 -0.200 0.000 1.002 1003 T CA -0.726 61.282 62.100 -0.154 0.000 1.074 1003 T CB 0.972 69.671 68.868 -0.282 0.000 0.984 1003 T HN 0.454 nan 8.240 nan 0.000 0.495 1004 R N 2.370 122.776 120.500 -0.157 0.000 2.514 1004 R HA 0.285 4.624 4.340 -0.002 0.000 0.296 1004 R C -0.990 175.280 176.300 -0.050 0.000 1.012 1004 R CA -0.659 55.363 56.100 -0.129 0.000 0.897 1004 R CB 1.619 31.900 30.300 -0.033 0.000 1.184 1004 R HN 0.708 nan 8.270 nan 0.000 0.440 1005 Y N 0.931 121.310 120.300 0.132 0.000 2.357 1005 Y HA 0.052 4.601 4.550 -0.002 0.000 0.340 1005 Y C 1.709 177.481 175.900 -0.214 0.000 1.260 1005 Y CA 0.181 58.318 58.100 0.061 0.000 1.425 1005 Y CB 0.748 39.180 38.460 -0.047 0.000 1.326 1005 Y HN 0.506 nan 8.280 nan 0.000 0.580 1006 T N -1.152 113.400 114.554 -0.003 0.000 2.927 1006 T HA 0.493 4.842 4.350 -0.002 0.000 0.281 1006 T C -0.565 173.947 174.700 -0.315 0.000 0.998 1006 T CA -0.802 61.260 62.100 -0.065 0.000 1.019 1006 T CB 1.221 70.200 68.868 0.184 0.000 1.061 1006 T HN 0.582 nan 8.240 nan 0.000 0.518 1007 H N -0.330 118.993 119.070 0.422 0.000 3.043 1007 H HA 0.674 5.229 4.556 -0.002 0.000 0.302 1007 H C -0.182 175.341 175.328 0.324 0.000 1.506 1007 H CA -0.789 55.455 56.048 0.328 0.000 1.282 1007 H CB 1.463 31.408 29.762 0.305 0.000 1.914 1007 H HN 0.854 nan 8.280 nan 0.000 0.625 1008 S N 0.593 116.376 115.700 0.138 0.000 2.607 1008 S HA 0.242 4.711 4.470 -0.002 0.000 0.303 1008 S C -2.035 172.106 174.600 -0.764 0.000 1.086 1008 S CA -1.421 56.572 58.200 -0.345 0.000 0.995 1008 S CB 2.716 65.785 63.200 -0.220 0.000 1.084 1008 S HN 0.358 nan 8.310 nan 0.000 0.507 1009 P HA -0.146 nan 4.420 nan 0.000 0.220 1009 P C 1.249 178.245 177.300 -0.506 0.000 1.144 1009 P CA 1.724 64.132 63.100 -1.154 0.000 0.800 1009 P CB -0.187 30.977 31.700 -0.893 0.000 0.772 1010 A N 0.302 122.901 122.820 -0.368 0.000 1.903 1010 A HA -0.108 4.211 4.320 -0.002 0.000 0.213 1010 A C 2.056 179.551 177.584 -0.148 0.000 1.185 1010 A CA 1.312 53.233 52.037 -0.193 0.000 0.628 1010 A CB -0.980 17.942 19.000 -0.131 0.000 0.830 1010 A HN 0.039 nan 8.150 nan 0.000 0.446 1011 D N 0.032 120.336 120.400 -0.160 0.000 2.149 1011 D HA -0.163 4.476 4.640 -0.002 0.000 0.198 1011 D C 1.702 177.808 176.300 -0.324 0.000 0.990 1011 D CA 1.508 55.437 54.000 -0.119 0.000 0.839 1011 D CB -0.256 40.534 40.800 -0.016 0.000 0.948 1011 D HN 0.554 nan 8.370 nan 0.000 0.460 1012 I N 0.509 120.772 120.570 -0.512 0.000 3.251 1012 I HA -0.084 4.085 4.170 -0.002 0.000 0.277 1012 I C 2.285 178.217 176.117 -0.309 0.000 1.268 1012 I CA 0.209 61.009 61.300 -0.834 0.000 1.449 1012 I CB 0.062 37.789 38.000 -0.456 0.000 1.083 1012 I HN -0.168 nan 8.210 nan 0.000 0.464 1013 R N 0.538 120.930 120.500 -0.180 0.000 2.140 1013 R HA -0.268 4.071 4.340 -0.002 0.000 0.250 1013 R C 0.871 177.039 176.300 -0.219 0.000 1.150 1013 R CA 2.367 58.372 56.100 -0.158 0.000 0.966 1013 R CB -0.302 29.936 30.300 -0.102 0.000 0.869 1013 R HN 0.528 nan 8.270 nan 0.000 0.445 1014 H N -1.902 117.193 119.070 0.042 0.000 2.486 1014 H HA 0.174 4.729 4.556 -0.002 0.000 0.284 1014 H C -0.888 174.553 175.328 0.189 0.000 1.103 1014 H CA -0.549 55.553 56.048 0.090 0.000 1.089 1014 H CB 0.149 29.949 29.762 0.064 0.000 1.603 1014 H HN 0.064 nan 8.280 nan 0.000 0.557 1015 Y N 1.996 122.346 120.300 0.083 0.000 2.702 1015 Y HA -0.007 4.543 4.550 -0.000 0.000 0.336 1015 Y C 1.232 177.162 175.900 0.049 0.000 1.235 1015 Y CA -0.591 57.550 58.100 0.068 0.000 1.492 1015 Y CB 0.432 38.945 38.460 0.088 0.000 1.308 1015 Y HN 0.214 nan 8.280 nan 0.000 0.589 1016 S N 0.528 116.284 115.700 0.092 0.000 2.652 1016 S HA 0.155 4.624 4.470 -0.002 0.000 0.270 1016 S C 1.168 175.789 174.600 0.034 0.000 1.243 1016 S CA -0.261 57.965 58.200 0.043 0.000 0.999 1016 S CB 1.263 64.462 63.200 -0.002 0.000 0.973 1016 S HN 0.679 nan 8.310 nan 0.000 0.544 1017 T N 0.867 115.431 114.554 0.018 0.000 2.737 1017 T HA -0.172 4.177 4.350 -0.002 0.000 0.269 1017 T C 1.606 176.314 174.700 0.014 0.000 1.040 1017 T CA 2.039 64.144 62.100 0.010 0.000 1.142 1017 T CB -0.575 68.290 68.868 -0.006 0.000 0.861 1017 T HN 0.823 nan 8.240 nan 0.000 0.456 1018 E N 0.691 120.885 120.200 -0.009 0.000 2.007 1018 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 1018 E C 2.322 178.892 176.600 -0.050 0.000 0.999 1018 E CA 1.230 57.615 56.400 -0.024 0.000 0.811 1018 E CB -0.097 29.581 29.700 -0.037 0.000 0.762 1018 E HN 0.580 nan 8.360 nan 0.000 0.450 1019 Q N 0.450 120.170 119.800 -0.134 0.000 2.062 1019 Q HA -0.242 4.097 4.340 -0.002 0.000 0.209 1019 Q C 2.561 178.484 176.000 -0.127 0.000 0.996 1019 Q CA 1.845 57.453 55.803 -0.325 0.000 0.859 1019 Q CB -0.423 27.856 28.738 -0.764 0.000 0.920 1019 Q HN 0.382 nan 8.270 nan 0.000 0.415 1020 L N 0.365 121.661 121.223 0.123 0.000 1.990 1020 L HA -0.271 4.068 4.340 -0.002 0.000 0.213 1020 L C 2.718 179.796 176.870 0.347 0.000 1.072 1020 L CA 1.645 56.738 54.840 0.423 0.000 0.755 1020 L CB -0.382 41.854 42.059 0.296 0.000 0.889 1020 L HN 0.236 nan 8.230 nan 0.000 0.432 1021 R N -0.367 120.233 120.500 0.168 0.000 2.091 1021 R HA -0.174 4.165 4.340 -0.002 0.000 0.238 1021 R C 1.929 178.287 176.300 0.096 0.000 1.136 1021 R CA 1.616 57.790 56.100 0.125 0.000 0.959 1021 R CB -0.514 29.820 30.300 0.058 0.000 0.856 1021 R HN 0.420 nan 8.270 nan 0.000 0.437 1022 D N 0.312 120.737 120.400 0.041 0.000 2.149 1022 D HA -0.146 4.493 4.640 -0.002 0.000 0.198 1022 D C 1.762 178.063 176.300 0.000 0.000 0.990 1022 D CA 1.187 55.189 54.000 0.004 0.000 0.839 1022 D CB 0.043 40.817 40.800 -0.044 0.000 0.948 1022 D HN 0.223 nan 8.370 nan 0.000 0.460 1023 E N -0.618 119.571 120.200 -0.018 0.000 2.166 1023 E HA 0.034 4.383 4.350 -0.002 0.000 0.192 1023 E C 1.653 178.034 176.600 -0.364 0.000 0.967 1023 E CA 0.377 56.654 56.400 -0.205 0.000 0.840 1023 E CB -0.157 29.335 29.700 -0.346 0.000 0.795 1023 E HN 0.373 nan 8.360 nan 0.000 0.470 1024 F N -0.140 119.932 119.950 0.202 0.000 2.678 1024 F HA 0.240 4.767 4.527 -0.001 0.000 0.305 1024 F C 0.642 176.512 175.800 0.116 0.000 1.090 1024 F CA -0.490 57.608 58.000 0.164 0.000 1.272 1024 F CB 0.589 39.684 39.000 0.157 0.000 1.060 1024 F HN -0.109 nan 8.300 nan 0.000 0.576 1025 L N 0.862 122.222 121.223 0.229 0.000 2.322 1025 L HA 0.669 5.008 4.340 -0.002 0.000 0.281 1025 L C -0.716 176.222 176.870 0.114 0.000 1.014 1025 L CA -0.729 54.202 54.840 0.151 0.000 0.815 1025 L CB 1.566 43.691 42.059 0.109 0.000 1.247 1025 L HN -0.216 nan 8.230 nan 0.000 0.421 1026 V N 5.932 125.920 119.914 0.122 0.000 2.311 1026 V HA 0.296 4.415 4.120 -0.002 0.000 0.275 1026 V C 0.815 176.941 176.094 0.055 0.000 1.022 1026 V CA -0.322 62.029 62.300 0.086 0.000 0.830 1026 V CB 0.826 32.730 31.823 0.136 0.000 1.012 1026 V HN 0.903 nan 8.190 nan 0.000 0.452 1027 E N 2.855 123.071 120.200 0.026 0.000 2.107 1027 E HA -0.030 4.319 4.350 -0.002 0.000 0.191 1027 E C 0.295 176.903 176.600 0.014 0.000 0.982 1027 E CA 0.787 57.198 56.400 0.019 0.000 0.809 1027 E CB 0.319 30.024 29.700 0.009 0.000 0.756 1027 E HN 0.521 nan 8.360 nan 0.000 0.459 1028 K N 0.644 121.039 120.400 -0.009 0.000 2.394 1028 K HA 0.254 4.573 4.320 -0.002 0.000 0.260 1028 K C -0.057 176.495 176.600 -0.079 0.000 0.967 1028 K CA -0.314 55.962 56.287 -0.020 0.000 0.855 1028 K CB 2.323 34.812 32.500 -0.018 0.000 1.101 1028 K HN -0.155 nan 8.250 nan 0.000 0.433 1029 V N 2.530 122.367 119.914 -0.129 0.000 2.908 1029 V HA 0.155 4.274 4.120 -0.002 0.000 0.240 1029 V C -0.072 175.689 176.094 -0.555 0.000 1.117 1029 V CA 0.443 62.519 62.300 -0.375 0.000 1.133 1029 V CB 0.178 31.684 31.823 -0.529 0.000 0.857 1029 V HN 0.547 nan 8.190 nan 0.000 0.478 1030 F N 1.420 121.386 119.950 0.026 0.000 2.363 1030 F HA 0.516 5.042 4.527 -0.002 0.000 0.366 1030 F C -0.178 175.618 175.800 -0.008 0.000 1.083 1030 F CA -0.319 57.681 58.000 -0.000 0.000 1.176 1030 F CB 1.048 40.039 39.000 -0.015 0.000 1.432 1030 F HN -0.017 nan 8.300 nan 0.000 0.482 1031 I N 6.105 126.734 120.570 0.098 0.000 2.306 1031 I HA 0.411 4.580 4.170 -0.002 0.000 0.288 1031 I C -2.130 174.024 176.117 0.062 0.000 1.036 1031 I CA -2.615 58.723 61.300 0.062 0.000 1.221 1031 I CB 1.026 39.035 38.000 0.015 0.000 1.385 1031 I HN 0.149 nan 8.210 nan 0.000 0.472 1032 P HA -0.001 nan 4.420 nan 0.000 0.259 1032 P C 0.709 178.032 177.300 0.039 0.000 1.163 1032 P CA 1.286 64.417 63.100 0.051 0.000 0.760 1032 P CB 0.636 32.358 31.700 0.036 0.000 0.762 1033 G N 1.455 110.282 108.800 0.046 0.000 2.195 1033 G HA2 -0.031 3.928 3.960 -0.002 0.000 0.246 1033 G HA3 -0.031 3.928 3.960 -0.002 0.000 0.246 1033 G C 0.121 175.041 174.900 0.033 0.000 0.984 1033 G CA 0.161 45.285 45.100 0.040 0.000 0.633 1033 G HN 0.954 nan 8.290 nan 0.000 0.525 1034 A N -0.660 122.177 122.820 0.028 0.000 2.569 1034 A HA 0.873 5.192 4.320 -0.002 0.000 0.290 1034 A C -0.428 177.154 177.584 -0.004 0.000 1.136 1034 A CA -0.254 51.788 52.037 0.008 0.000 0.710 1034 A CB 1.178 20.173 19.000 -0.008 0.000 1.303 1034 A HN 1.760 nan 8.150 nan 0.000 0.413 1035 I N -0.776 119.772 120.570 -0.036 0.000 2.354 1035 I HA 0.719 4.888 4.170 -0.002 0.000 0.292 1035 I C -0.342 175.711 176.117 -0.107 0.000 0.989 1035 I CA -0.169 61.086 61.300 -0.075 0.000 1.188 1035 I CB 1.795 39.735 38.000 -0.101 0.000 1.342 1035 I HN 0.365 nan 8.210 nan 0.000 0.457 1036 S N 7.810 123.430 115.700 -0.133 0.000 2.498 1036 S HA 0.664 5.133 4.470 -0.002 0.000 0.324 1036 S C -0.701 173.759 174.600 -0.233 0.000 1.071 1036 S CA -0.629 57.473 58.200 -0.162 0.000 1.113 1036 S CB 0.257 63.367 63.200 -0.149 0.000 0.976 1036 S HN 0.643 nan 8.310 nan 0.000 0.462 1037 L N 3.243 124.322 121.223 -0.241 0.000 2.341 1037 L HA 0.710 5.049 4.340 -0.002 0.000 0.267 1037 L C -0.027 176.632 176.870 -0.352 0.000 1.009 1037 L CA -0.830 53.820 54.840 -0.315 0.000 0.819 1037 L CB 2.462 44.369 42.059 -0.252 0.000 1.323 1037 L HN 0.597 nan 8.230 nan 0.000 0.425 1038 T N -0.240 113.987 114.554 -0.545 0.000 2.879 1038 T HA 0.375 4.724 4.350 -0.002 0.000 0.290 1038 T C -1.466 173.006 174.700 -0.381 0.000 0.993 1038 T CA -0.383 61.415 62.100 -0.504 0.000 0.975 1038 T CB 0.822 69.279 68.868 -0.685 0.000 0.981 1038 T HN 0.427 nan 8.240 nan 0.000 0.439 1039 Y N 4.050 124.178 120.300 -0.287 0.000 2.404 1039 Y HA 0.523 5.072 4.550 -0.001 0.000 0.344 1039 Y C 0.402 176.192 175.900 -0.183 0.000 0.970 1039 Y CA -0.377 57.601 58.100 -0.204 0.000 1.180 1039 Y CB 1.138 39.466 38.460 -0.220 0.000 1.138 1039 Y HN 0.749 nan 8.280 nan 0.000 0.510 1040 T N 5.497 119.932 114.554 -0.197 0.000 2.795 1040 T HA 0.152 4.501 4.350 -0.002 0.000 0.282 1040 T C 0.806 175.396 174.700 -0.184 0.000 0.980 1040 T CA -0.409 61.651 62.100 -0.065 0.000 1.012 1040 T CB 0.437 69.371 68.868 0.111 0.000 0.936 1040 T HN 0.813 nan 8.240 nan 0.000 0.457 1041 H N 3.681 122.789 119.070 0.063 0.000 2.561 1041 H HA 0.048 4.603 4.556 -0.002 0.000 0.278 1041 H C 0.600 175.969 175.328 0.070 0.000 1.014 1041 H CA 0.528 56.644 56.048 0.114 0.000 1.211 1041 H CB 0.081 29.961 29.762 0.198 0.000 1.365 1041 H HN 0.552 nan 8.280 nan 0.000 0.594 1042 N N 1.801 120.581 118.700 0.133 0.000 2.406 1042 N HA -0.052 4.687 4.740 -0.002 0.000 0.269 1042 N C -0.122 175.415 175.510 0.046 0.000 1.210 1042 N CA 0.084 53.198 53.050 0.107 0.000 0.966 1042 N CB 0.192 38.733 38.487 0.089 0.000 1.293 1042 N HN 0.125 nan 8.380 nan 0.000 0.491 1043 D N 1.765 122.204 120.400 0.065 0.000 3.077 1043 D HA -0.261 4.379 4.640 -0.002 0.000 0.217 1043 D C -0.128 176.149 176.300 -0.040 0.000 1.162 1043 D CA 0.660 54.679 54.000 0.032 0.000 0.943 1043 D CB -0.495 40.320 40.800 0.026 0.000 1.122 1043 D HN 0.706 nan 8.370 nan 0.000 0.413 1044 R N -1.624 118.802 120.500 -0.123 0.000 3.770 1044 R HA -0.200 4.139 4.340 -0.002 0.000 0.305 1044 R C 0.727 176.746 176.300 -0.468 0.000 1.184 1044 R CA 1.173 57.037 56.100 -0.395 0.000 0.823 1044 R CB -1.686 28.531 30.300 -0.139 0.000 1.285 1044 R HN 0.474 nan 8.270 nan 0.000 0.499 1045 M N 1.542 120.968 119.600 -0.291 0.000 2.217 1045 M HA 0.272 4.751 4.480 -0.002 0.000 0.354 1045 M C -0.031 176.167 176.300 -0.170 0.000 1.225 1045 M CA -0.262 54.944 55.300 -0.155 0.000 1.137 1045 M CB 0.593 33.175 32.600 -0.030 0.000 1.576 1045 M HN 0.224 nan 8.290 nan 0.000 0.461 1046 I N 5.806 126.332 120.570 -0.074 0.000 2.382 1046 I HA 0.636 4.805 4.170 -0.002 0.000 0.286 1046 I C -1.637 174.508 176.117 0.047 0.000 1.002 1046 I CA -0.416 60.861 61.300 -0.038 0.000 1.135 1046 I CB 0.917 38.954 38.000 0.063 0.000 1.288 1046 I HN 0.651 nan 8.210 nan 0.000 0.448 1047 F N 4.674 124.540 119.950 -0.141 0.000 2.664 1047 F HA 1.094 5.621 4.527 -0.001 0.000 0.329 1047 F C 0.172 175.821 175.800 -0.252 0.000 1.090 1047 F CA -0.437 57.418 58.000 -0.242 0.000 0.978 1047 F CB 1.201 40.064 39.000 -0.227 0.000 1.378 1047 F HN 0.945 nan 8.300 nan 0.000 0.495 1048 G N -0.877 107.721 108.800 -0.337 0.000 2.350 1048 G HA2 0.476 4.435 3.960 -0.002 0.000 0.282 1048 G HA3 0.476 4.435 3.960 -0.002 0.000 0.282 1048 G C -1.493 173.187 174.900 -0.366 0.000 1.314 1048 G CA -0.319 44.570 45.100 -0.352 0.000 0.915 1048 G HN 1.454 nan 8.290 nan 0.000 0.499 1049 G N -1.270 107.316 108.800 -0.356 0.000 2.609 1049 G HA2 0.695 4.654 3.960 -0.002 0.000 0.308 1049 G HA3 0.695 4.654 3.960 -0.002 0.000 0.308 1049 G C -0.936 173.913 174.900 -0.085 0.000 1.369 1049 G CA 0.136 45.084 45.100 -0.252 0.000 0.958 1049 G HN 1.736 nan 8.290 nan 0.000 0.499 1050 V N 2.648 122.534 119.914 -0.046 0.000 2.311 1050 V HA 0.729 4.848 4.120 -0.002 0.000 0.275 1050 V C -0.048 176.108 176.094 0.103 0.000 1.022 1050 V CA -0.265 61.997 62.300 -0.063 0.000 0.830 1050 V CB 1.186 32.832 31.823 -0.294 0.000 1.012 1050 V HN 0.769 nan 8.190 nan 0.000 0.452 1051 T N 9.077 123.712 114.554 0.136 0.000 3.154 1051 T HA 0.510 4.859 4.350 -0.002 0.000 0.381 1051 T C -2.456 172.313 174.700 0.116 0.000 1.368 1051 T CA -1.810 60.371 62.100 0.134 0.000 1.155 1051 T CB 1.045 69.998 68.868 0.141 0.000 1.120 1051 T HN 0.717 nan 8.240 nan 0.000 0.570 1052 P HA 0.245 nan 4.420 nan 0.000 0.275 1052 P C 0.388 177.754 177.300 0.109 0.000 1.228 1052 P CA -0.147 63.047 63.100 0.157 0.000 0.786 1052 P CB 1.696 33.544 31.700 0.246 0.000 0.927 1053 T N -1.721 112.885 114.554 0.086 0.000 3.429 1053 T HA 0.059 4.408 4.350 -0.002 0.000 0.212 1053 T C 1.340 176.080 174.700 0.066 0.000 0.980 1053 T CA 0.863 63.001 62.100 0.063 0.000 1.201 1053 T CB -1.046 67.848 68.868 0.043 0.000 1.289 1053 T HN 0.410 nan 8.240 nan 0.000 0.346 1054 T N -0.630 113.957 114.554 0.056 0.000 3.145 1054 T HA 0.403 4.752 4.350 -0.002 0.000 0.255 1054 T C 0.123 174.854 174.700 0.051 0.000 1.039 1054 T CA -0.317 61.813 62.100 0.050 0.000 0.928 1054 T CB -0.198 68.691 68.868 0.035 0.000 1.029 1054 T HN 0.696 nan 8.240 nan 0.000 0.554 1055 E N 1.596 121.834 120.200 0.064 0.000 2.397 1055 E HA 0.192 4.541 4.350 -0.002 0.000 0.293 1055 E C -1.091 175.558 176.600 0.082 0.000 0.930 1055 E CA -0.645 55.791 56.400 0.059 0.000 0.793 1055 E CB 1.471 31.196 29.700 0.042 0.000 1.259 1055 E HN 0.596 nan 8.360 nan 0.000 0.406 1056 E N 4.477 124.727 120.200 0.083 0.000 2.437 1056 E HA 0.176 4.525 4.350 -0.002 0.000 0.263 1056 E C -0.556 176.104 176.600 0.099 0.000 1.030 1056 E CA 0.023 56.487 56.400 0.106 0.000 0.934 1056 E CB 0.819 30.563 29.700 0.073 0.000 0.943 1056 E HN 0.319 nan 8.360 nan 0.000 0.444 1057 L N 1.550 122.861 121.223 0.147 0.000 2.333 1057 L HA 0.514 4.853 4.340 -0.002 0.000 0.269 1057 L C -0.228 176.742 176.870 0.168 0.000 1.010 1057 L CA -0.848 54.077 54.840 0.141 0.000 0.818 1057 L CB 1.894 44.046 42.059 0.155 0.000 1.306 1057 L HN 0.772 nan 8.230 nan 0.000 0.430 1058 E N 2.199 122.462 120.200 0.106 0.000 2.304 1058 E HA 0.378 4.727 4.350 -0.002 0.000 0.277 1058 E C -1.381 175.225 176.600 0.010 0.000 0.898 1058 E CA -0.672 55.779 56.400 0.085 0.000 0.764 1058 E CB 1.905 31.636 29.700 0.051 0.000 1.216 1058 E HN 0.508 nan 8.360 nan 0.000 0.419 1059 I N 6.400 126.940 120.570 -0.049 0.000 2.483 1059 I HA 0.117 4.286 4.170 -0.002 0.000 0.291 1059 I C 0.258 176.201 176.117 -0.290 0.000 1.112 1059 I CA -0.014 61.103 61.300 -0.305 0.000 1.350 1059 I CB -0.126 37.433 38.000 -0.735 0.000 1.419 1059 I HN 0.433 nan 8.210 nan 0.000 0.523 1060 I N 5.317 125.777 120.570 -0.183 0.000 2.330 1060 I HA 0.571 4.740 4.170 -0.002 0.000 0.286 1060 I C -1.140 174.916 176.117 -0.102 0.000 1.025 1060 I CA -0.621 60.624 61.300 -0.092 0.000 1.197 1060 I CB 0.989 38.970 38.000 -0.031 0.000 1.358 1060 I HN 0.291 nan 8.210 nan 0.000 0.467 1061 L N 6.533 127.724 121.223 -0.053 0.000 2.464 1061 L HA 0.528 4.867 4.340 -0.002 0.000 0.266 1061 L C -0.542 176.366 176.870 0.064 0.000 0.965 1061 L CA 0.116 54.951 54.840 -0.008 0.000 0.833 1061 L CB 2.002 44.056 42.059 -0.008 0.000 1.296 1061 L HN 0.895 nan 8.230 nan 0.000 0.405 1062 D N 0.208 120.627 120.400 0.032 0.000 2.617 1062 D HA 0.025 4.664 4.640 -0.002 0.000 0.124 1062 D C 1.029 177.334 176.300 0.007 0.000 1.490 1062 D CA 0.253 54.270 54.000 0.029 0.000 1.487 1062 D CB 0.098 40.924 40.800 0.043 0.000 1.992 1062 D HN 0.326 nan 8.370 nan 0.000 0.237 1063 K N 0.841 121.242 120.400 0.002 0.000 2.063 1063 K HA -0.129 4.190 4.320 -0.002 0.000 0.208 1063 K C 1.448 178.036 176.600 -0.021 0.000 1.048 1063 K CA 1.593 57.876 56.287 -0.008 0.000 0.928 1063 K CB -0.351 32.144 32.500 -0.009 0.000 0.713 1063 K HN 0.060 nan 8.250 nan 0.000 0.442 1064 E N 1.157 121.338 120.200 -0.031 0.000 2.209 1064 E HA -0.083 4.266 4.350 -0.002 0.000 0.196 1064 E C 1.371 177.932 176.600 -0.064 0.000 0.993 1064 E CA 1.043 57.406 56.400 -0.062 0.000 0.819 1064 E CB -0.087 29.567 29.700 -0.078 0.000 0.745 1064 E HN 0.368 nan 8.360 nan 0.000 0.477 1065 L N -1.093 120.118 121.223 -0.020 0.000 3.014 1065 L HA 0.361 4.700 4.340 -0.002 0.000 0.263 1065 L C 0.751 177.623 176.870 0.003 0.000 1.207 1065 L CA -0.120 54.723 54.840 0.005 0.000 1.017 1065 L CB 0.265 42.358 42.059 0.058 0.000 1.360 1065 L HN 0.193 nan 8.230 nan 0.000 0.560 1066 G N 1.703 110.500 108.800 -0.006 0.000 2.356 1066 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.296 1066 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.296 1066 G C 0.026 174.916 174.900 -0.016 0.000 1.022 1066 G CA 0.635 45.732 45.100 -0.005 0.000 0.961 1066 G HN 0.354 nan 8.290 nan 0.000 0.510 1067 V N -5.193 114.706 119.914 -0.025 0.000 3.202 1067 V HA 0.749 4.868 4.120 -0.002 0.000 0.306 1067 V C 0.581 176.656 176.094 -0.032 0.000 1.283 1067 V CA -0.180 62.084 62.300 -0.060 0.000 1.065 1067 V CB 1.598 33.340 31.823 -0.135 0.000 1.079 1067 V HN -0.057 nan 8.190 nan 0.000 0.448 1068 D N -0.299 120.083 120.400 -0.029 0.000 2.240 1068 D HA 0.173 4.812 4.640 -0.002 0.000 0.206 1068 D C -0.034 176.383 176.300 0.196 0.000 0.963 1068 D CA 2.004 56.068 54.000 0.105 0.000 0.863 1068 D CB 0.232 41.160 40.800 0.213 0.000 0.973 1068 D HN 0.796 nan 8.370 nan 0.000 0.501 1069 Y N -3.749 116.545 120.300 -0.010 0.000 2.552 1069 Y HA 0.262 4.811 4.550 -0.001 0.000 0.337 1069 Y C 0.698 176.630 175.900 0.054 0.000 1.094 1069 Y CA -1.512 56.582 58.100 -0.010 0.000 1.028 1069 Y CB 0.369 38.772 38.460 -0.095 0.000 1.321 1069 Y HN -0.278 nan 8.280 nan 0.000 0.456 1070 F N 2.520 122.454 119.950 -0.027 0.000 2.060 1070 F HA -0.302 4.224 4.527 -0.002 0.000 0.293 1070 F C 0.870 176.598 175.800 -0.119 0.000 1.096 1070 F CA 2.419 60.382 58.000 -0.062 0.000 1.241 1070 F CB -0.165 38.825 39.000 -0.016 0.000 0.959 1070 F HN 0.630 nan 8.300 nan 0.000 0.499 1071 L N -0.173 120.892 121.223 -0.263 0.000 2.741 1071 L HA 0.098 4.437 4.340 -0.002 0.000 0.237 1071 L C 1.848 178.485 176.870 -0.389 0.000 1.178 1071 L CA 0.204 54.788 54.840 -0.427 0.000 0.973 1071 L CB -0.571 41.306 42.059 -0.303 0.000 1.255 1071 L HN 0.242 nan 8.230 nan 0.000 0.498 1072 E N 1.726 121.461 120.200 -0.775 0.000 2.130 1072 E HA -0.205 4.144 4.350 -0.002 0.000 0.196 1072 E C 1.059 177.456 176.600 -0.339 0.000 0.998 1072 E CA 1.383 57.263 56.400 -0.867 0.000 0.806 1072 E CB 0.275 29.326 29.700 -1.082 0.000 0.738 1072 E HN 0.445 nan 8.360 nan 0.000 0.459 1073 R N -0.541 119.797 120.500 -0.270 0.000 2.668 1073 R HA 0.328 4.667 4.340 -0.002 0.000 0.435 1073 R C -0.653 175.565 176.300 -0.136 0.000 1.059 1073 R CA -0.174 55.844 56.100 -0.137 0.000 1.073 1073 R CB 0.932 31.190 30.300 -0.070 0.000 1.401 1073 R HN -0.112 nan 8.270 nan 0.000 0.590 1074 R N 0.580 120.956 120.500 -0.208 0.000 2.774 1074 R HA 0.247 4.586 4.340 -0.002 0.000 0.272 1074 R C -0.879 175.285 176.300 -0.226 0.000 1.000 1074 R CA -0.862 55.103 56.100 -0.226 0.000 0.906 1074 R CB 2.195 32.291 30.300 -0.340 0.000 1.227 1074 R HN 0.189 nan 8.270 nan 0.000 0.468 1075 E N 2.397 122.497 120.200 -0.166 0.000 2.235 1075 E HA 0.652 5.001 4.350 -0.002 0.000 0.265 1075 E C -1.164 175.311 176.600 -0.208 0.000 0.940 1075 E CA -0.992 55.307 56.400 -0.168 0.000 0.819 1075 E CB 2.479 32.210 29.700 0.051 0.000 1.206 1075 E HN 0.366 nan 8.360 nan 0.000 0.409 1076 L N 0.225 121.279 121.223 -0.280 0.000 2.482 1076 L HA 0.702 5.041 4.340 -0.002 0.000 0.263 1076 L C -0.991 175.817 176.870 -0.104 0.000 0.957 1076 L CA -0.488 54.256 54.840 -0.159 0.000 0.836 1076 L CB 2.098 44.076 42.059 -0.134 0.000 1.324 1076 L HN 0.781 nan 8.230 nan 0.000 0.406 1077 G N 3.280 112.090 108.800 0.017 0.000 2.420 1077 G HA2 0.677 4.636 3.960 -0.002 0.000 0.331 1077 G HA3 0.677 4.636 3.960 -0.002 0.000 0.331 1077 G C -1.534 173.430 174.900 0.107 0.000 1.168 1077 G CA -0.548 44.616 45.100 0.107 0.000 0.936 1077 G HN 0.527 nan 8.290 nan 0.000 0.479 1078 V N 1.754 121.784 119.914 0.194 0.000 2.888 1078 V HA 0.594 4.713 4.120 -0.002 0.000 0.309 1078 V C -0.581 175.669 176.094 0.260 0.000 1.114 1078 V CA -0.631 61.803 62.300 0.225 0.000 0.940 1078 V CB 1.988 34.003 31.823 0.319 0.000 1.021 1078 V HN 0.706 nan 8.190 nan 0.000 0.426 1079 I N 2.683 123.385 120.570 0.220 0.000 2.548 1079 I HA 0.349 4.518 4.170 -0.002 0.000 0.287 1079 I C -0.831 175.341 176.117 0.092 0.000 1.103 1079 I CA -0.532 60.843 61.300 0.126 0.000 1.049 1079 I CB 2.271 40.191 38.000 -0.134 0.000 1.232 1079 I HN 0.635 nan 8.210 nan 0.000 0.429 1080 N N 6.428 125.163 118.700 0.059 0.000 2.411 1080 N HA 0.251 4.990 4.740 -0.002 0.000 0.259 1080 N C 0.419 175.753 175.510 -0.293 0.000 1.103 1080 N CA -0.064 52.846 53.050 -0.233 0.000 0.954 1080 N CB 0.887 39.180 38.487 -0.323 0.000 1.085 1080 N HN 0.480 nan 8.380 nan 0.000 0.485 1081 I N 1.696 121.980 120.570 -0.477 0.000 3.427 1081 I HA 0.191 4.360 4.170 -0.002 0.000 0.288 1081 I C 1.473 177.296 176.117 -0.490 0.000 1.249 1081 I CA 0.404 61.328 61.300 -0.627 0.000 1.421 1081 I CB -1.115 36.230 38.000 -1.092 0.000 1.086 1081 I HN 0.551 nan 8.210 nan 0.000 0.448 1082 G N -0.079 108.430 108.800 -0.485 0.000 3.075 1082 G HA2 0.489 4.448 3.960 -0.002 0.000 0.156 1082 G HA3 0.489 4.448 3.960 -0.002 0.000 0.156 1082 G C 0.295 175.033 174.900 -0.270 0.000 1.403 1082 G CA 0.123 45.004 45.100 -0.365 0.000 1.033 1082 G HN 0.310 nan 8.290 nan 0.000 0.589 1083 G N 0.215 108.872 108.800 -0.239 0.000 2.599 1083 G HA2 0.518 4.477 3.960 -0.002 0.000 0.264 1083 G HA3 0.518 4.477 3.960 -0.002 0.000 0.264 1083 G C -2.271 172.496 174.900 -0.221 0.000 1.200 1083 G CA -0.740 44.249 45.100 -0.184 0.000 0.896 1083 G HN 0.446 nan 8.290 nan 0.000 0.536 1084 P HA 0.213 nan 4.420 nan 0.000 0.265 1084 P C 0.243 177.361 177.300 -0.304 0.000 1.193 1084 P CA 0.305 63.270 63.100 -0.226 0.000 0.765 1084 P CB 1.422 33.011 31.700 -0.185 0.000 0.823 1085 G N 1.366 109.947 108.800 -0.365 0.000 2.911 1085 G HA2 0.725 4.684 3.960 -0.002 0.000 0.299 1085 G HA3 0.725 4.684 3.960 -0.002 0.000 0.299 1085 G C -1.913 172.652 174.900 -0.557 0.000 1.283 1085 G CA -0.656 44.235 45.100 -0.348 0.000 0.805 1085 G HN 0.342 nan 8.290 nan 0.000 0.548 1086 F N -0.710 119.453 119.950 0.356 0.000 2.601 1086 F HA 0.672 5.198 4.527 -0.002 0.000 0.309 1086 F C -0.372 175.525 175.800 0.162 0.000 1.089 1086 F CA -0.783 57.356 58.000 0.231 0.000 0.940 1086 F CB 2.545 41.617 39.000 0.121 0.000 1.273 1086 F HN 0.372 nan 8.300 nan 0.000 0.450 1087 I N 1.657 122.364 120.570 0.230 0.000 2.498 1087 I HA 0.400 4.569 4.170 -0.002 0.000 0.290 1087 I C -1.240 174.809 176.117 -0.113 0.000 1.032 1087 I CA -0.330 60.901 61.300 -0.115 0.000 1.073 1087 I CB 1.733 39.649 38.000 -0.139 0.000 1.251 1087 I HN 0.719 nan 8.210 nan 0.000 0.426 1088 E N 7.993 128.045 120.200 -0.247 0.000 2.149 1088 E HA 0.257 4.606 4.350 -0.002 0.000 0.255 1088 E C -1.338 175.121 176.600 -0.235 0.000 0.888 1088 E CA -0.821 55.473 56.400 -0.178 0.000 0.742 1088 E CB 1.424 31.041 29.700 -0.138 0.000 1.164 1088 E HN 0.560 nan 8.360 nan 0.000 0.422 1089 I N 4.341 124.781 120.570 -0.216 0.000 2.306 1089 I HA 0.238 4.407 4.170 -0.002 0.000 0.288 1089 I C -0.648 175.396 176.117 -0.122 0.000 1.036 1089 I CA -0.159 61.011 61.300 -0.217 0.000 1.221 1089 I CB 0.560 38.368 38.000 -0.319 0.000 1.385 1089 I HN 0.460 nan 8.210 nan 0.000 0.472 1090 D N 5.949 126.299 120.400 -0.083 0.000 2.697 1090 D HA -0.180 4.459 4.640 -0.002 0.000 0.238 1090 D C 1.052 177.313 176.300 -0.064 0.000 1.152 1090 D CA 1.634 55.606 54.000 -0.048 0.000 0.666 1090 D CB -1.069 39.708 40.800 -0.040 0.000 1.037 1090 D HN 1.282 nan 8.370 nan 0.000 0.423 1091 G N -0.750 108.000 108.800 -0.082 0.000 2.729 1091 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.216 1091 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.216 1091 G C 0.587 175.449 174.900 -0.063 0.000 1.252 1091 G CA 0.367 45.421 45.100 -0.077 0.000 0.751 1091 G HN 1.406 nan 8.290 nan 0.000 0.527 1092 A N 1.237 124.028 122.820 -0.049 0.000 2.505 1092 A HA 0.519 4.838 4.320 -0.002 0.000 0.271 1092 A C 0.410 177.979 177.584 -0.024 0.000 1.112 1092 A CA 1.418 53.441 52.037 -0.024 0.000 0.781 1092 A CB -0.015 18.985 19.000 0.000 0.000 1.059 1092 A HN 0.650 nan 8.150 nan 0.000 0.508 1093 K N 3.113 123.505 120.400 -0.014 0.000 2.263 1093 K HA 0.382 4.701 4.320 -0.002 0.000 0.272 1093 K C -0.222 176.426 176.600 0.079 0.000 1.033 1093 K CA -0.145 56.143 56.287 0.002 0.000 0.884 1093 K CB 0.666 33.128 32.500 -0.064 0.000 1.107 1093 K HN 0.865 nan 8.250 nan 0.000 0.460 1094 E N 0.867 121.167 120.200 0.167 0.000 2.334 1094 E HA 0.279 4.628 4.350 -0.002 0.000 0.256 1094 E C -0.831 175.998 176.600 0.381 0.000 0.958 1094 E CA -1.107 55.436 56.400 0.237 0.000 0.821 1094 E CB 1.641 31.492 29.700 0.252 0.000 1.269 1094 E HN 0.613 nan 8.360 nan 0.000 0.413 1095 T N -1.017 113.727 114.554 0.317 0.000 2.795 1095 T HA 0.512 4.861 4.350 -0.002 0.000 0.282 1095 T C -0.059 174.734 174.700 0.154 0.000 0.980 1095 T CA -0.849 61.403 62.100 0.253 0.000 1.012 1095 T CB 0.521 69.498 68.868 0.182 0.000 0.936 1095 T HN 0.174 nan 8.240 nan 0.000 0.457 1096 M N 3.330 122.990 119.600 0.100 0.000 2.023 1096 M HA 0.418 4.897 4.480 -0.002 0.000 0.325 1096 M C -0.251 176.056 176.300 0.011 0.000 0.963 1096 M CA -0.782 54.621 55.300 0.172 0.000 0.928 1096 M CB 1.246 34.128 32.600 0.470 0.000 1.429 1096 M HN 0.699 nan 8.290 nan 0.000 0.404 1097 K N 2.400 122.800 120.400 -0.000 0.000 2.090 1097 K HA 0.331 4.650 4.320 -0.002 0.000 0.250 1097 K C -0.147 176.424 176.600 -0.049 0.000 1.004 1097 K CA -0.395 55.860 56.287 -0.054 0.000 0.919 1097 K CB 1.026 33.506 32.500 -0.034 0.000 1.045 1097 K HN 0.467 nan 8.250 nan 0.000 0.471 1098 K N 1.969 122.319 120.400 -0.084 0.000 2.527 1098 K HA -0.155 4.164 4.320 -0.002 0.000 0.278 1098 K C -0.492 176.099 176.600 -0.014 0.000 0.981 1098 K CA 1.115 57.354 56.287 -0.080 0.000 1.009 1098 K CB 0.174 32.625 32.500 -0.081 0.000 0.895 1098 K HN 0.689 nan 8.250 nan 0.000 0.493 1099 Q N -0.342 119.479 119.800 0.036 0.000 2.342 1099 Q HA -0.222 4.117 4.340 -0.002 0.000 0.196 1099 Q C -0.902 175.225 176.000 0.213 0.000 0.629 1099 Q CA 1.285 57.154 55.803 0.109 0.000 1.365 1099 Q CB -1.230 27.484 28.738 -0.040 0.000 1.406 1099 Q HN 0.726 nan 8.270 nan 0.000 0.840 1100 D N 0.164 120.660 120.400 0.160 0.000 2.302 1100 D HA 0.530 5.169 4.640 -0.002 0.000 0.248 1100 D C 0.552 177.047 176.300 0.325 0.000 1.094 1100 D CA 0.940 55.059 54.000 0.199 0.000 0.897 1100 D CB 1.187 42.072 40.800 0.142 0.000 1.200 1100 D HN 0.284 nan 8.370 nan 0.000 0.429 1101 G N 0.399 109.420 108.800 0.369 0.000 3.042 1101 G HA2 0.643 4.602 3.960 -0.002 0.000 0.278 1101 G HA3 0.643 4.602 3.960 -0.002 0.000 0.278 1101 G C -1.767 173.336 174.900 0.337 0.000 1.371 1101 G CA -0.553 44.812 45.100 0.441 0.000 1.009 1101 G HN 0.443 nan 8.290 nan 0.000 0.523 1102 Y N -1.180 119.284 120.300 0.274 0.000 2.465 1102 Y HA 0.359 4.908 4.550 -0.002 0.000 0.323 1102 Y C -1.973 174.044 175.900 0.196 0.000 1.191 1102 Y CA -1.092 57.132 58.100 0.206 0.000 1.082 1102 Y CB 2.296 40.850 38.460 0.156 0.000 1.334 1102 Y HN 0.686 nan 8.280 nan 0.000 0.449 1103 Y N 6.826 127.422 120.300 0.493 0.000 2.369 1103 Y HA 0.681 5.231 4.550 -0.002 0.000 0.337 1103 Y C -1.303 174.760 175.900 0.270 0.000 0.961 1103 Y CA -0.877 57.395 58.100 0.287 0.000 1.186 1103 Y CB 0.473 39.044 38.460 0.184 0.000 1.139 1103 Y HN 0.406 nan 8.280 nan 0.000 0.494 1104 I N 6.327 126.522 120.570 -0.625 0.000 2.377 1104 I HA 0.515 4.685 4.170 -0.002 0.000 0.293 1104 I C 0.708 176.389 176.117 -0.727 0.000 0.987 1104 I CA -0.787 60.207 61.300 -0.510 0.000 1.185 1104 I CB 1.617 39.413 38.000 -0.340 0.000 1.341 1104 I HN 0.803 nan 8.210 nan 0.000 0.455 1105 G N 4.169 112.747 108.800 -0.371 0.000 2.511 1105 G HA2 0.294 4.253 3.960 -0.002 0.000 0.316 1105 G HA3 0.294 4.253 3.960 -0.002 0.000 0.316 1105 G C -0.547 174.294 174.900 -0.099 0.000 1.210 1105 G CA -0.699 44.309 45.100 -0.152 0.000 0.969 1105 G HN 0.660 nan 8.290 nan 0.000 0.492 1106 K N -0.116 120.261 120.400 -0.038 0.000 2.550 1106 K HA -0.030 4.289 4.320 -0.002 0.000 0.280 1106 K C 0.318 176.900 176.600 -0.029 0.000 0.987 1106 K CA 1.276 57.526 56.287 -0.060 0.000 1.048 1106 K CB 0.013 32.487 32.500 -0.044 0.000 0.879 1106 K HN 0.755 nan 8.250 nan 0.000 0.491 1107 E N -0.321 119.882 120.200 0.006 0.000 4.028 1107 E HA -0.202 4.147 4.350 -0.002 0.000 0.343 1107 E C -0.683 176.024 176.600 0.179 0.000 0.700 1107 E CA 1.164 57.661 56.400 0.161 0.000 1.288 1107 E CB -1.672 28.082 29.700 0.091 0.000 1.677 1107 E HN 0.896 nan 8.360 nan 0.000 0.424 1108 T N -1.078 113.520 114.554 0.074 0.000 2.814 1108 T HA 0.230 4.579 4.350 -0.002 0.000 0.297 1108 T C 1.091 175.802 174.700 0.018 0.000 0.956 1108 T CA -0.615 61.488 62.100 0.004 0.000 1.123 1108 T CB 1.476 70.307 68.868 -0.062 0.000 0.902 1108 T HN -0.073 nan 8.240 nan 0.000 0.528 1109 K N 2.600 122.918 120.400 -0.136 0.000 1.985 1109 K HA -0.039 4.280 4.320 -0.002 0.000 0.210 1109 K C 0.119 176.470 176.600 -0.414 0.000 1.047 1109 K CA 1.539 57.592 56.287 -0.390 0.000 0.932 1109 K CB -0.329 31.955 32.500 -0.359 0.000 0.716 1109 K HN 0.812 nan 8.250 nan 0.000 0.439 1110 H N -1.210 117.805 119.070 -0.092 0.000 2.658 1110 H HA 0.346 4.901 4.556 -0.002 0.000 0.337 1110 H C -1.227 174.019 175.328 -0.137 0.000 1.009 1110 H CA -0.587 55.415 56.048 -0.077 0.000 1.231 1110 H CB 1.818 31.523 29.762 -0.094 0.000 1.508 1110 H HN -0.269 nan 8.280 nan 0.000 0.517 1111 V N 4.771 124.646 119.914 -0.065 0.000 2.326 1111 V HA 0.389 4.508 4.120 -0.002 0.000 0.281 1111 V C -0.093 175.716 176.094 -0.475 0.000 1.015 1111 V CA -0.714 61.402 62.300 -0.306 0.000 0.823 1111 V CB 0.667 32.306 31.823 -0.306 0.000 1.009 1111 V HN 0.696 nan 8.190 nan 0.000 0.436 1112 R N 4.357 124.560 120.500 -0.495 0.000 2.393 1112 R HA 0.653 4.992 4.340 -0.002 0.000 0.310 1112 R C -1.350 174.596 176.300 -0.591 0.000 0.968 1112 R CA -0.427 55.430 56.100 -0.405 0.000 0.867 1112 R CB 1.807 32.010 30.300 -0.162 0.000 1.124 1112 R HN 0.465 nan 8.270 nan 0.000 0.450 1113 F N 0.779 120.664 119.950 -0.109 0.000 2.450 1113 F HA 0.456 4.982 4.527 -0.002 0.000 0.332 1113 F C 0.619 176.481 175.800 0.102 0.000 1.093 1113 F CA -0.481 57.432 58.000 -0.144 0.000 1.003 1113 F CB 2.029 40.861 39.000 -0.280 0.000 1.151 1113 F HN 0.507 nan 8.300 nan 0.000 0.474 1114 S N 0.197 116.162 115.700 0.442 0.000 2.550 1114 S HA 0.783 5.252 4.470 -0.002 0.000 0.270 1114 S C -1.200 173.652 174.600 0.420 0.000 1.145 1114 S CA -0.907 57.530 58.200 0.395 0.000 0.852 1114 S CB 1.616 65.015 63.200 0.331 0.000 1.119 1114 S HN 0.426 nan 8.310 nan 0.000 0.465 1115 S N 0.710 116.577 115.700 0.278 0.000 2.664 1115 S HA 0.465 4.934 4.470 -0.002 0.000 0.304 1115 S C 0.706 175.408 174.600 0.170 0.000 1.099 1115 S CA -0.754 57.529 58.200 0.139 0.000 1.003 1115 S CB 1.389 64.630 63.200 0.068 0.000 1.092 1115 S HN 0.911 nan 8.310 nan 0.000 0.525 1116 E N 0.050 120.287 120.200 0.062 0.000 2.481 1116 E HA 0.169 4.518 4.350 -0.002 0.000 0.198 1116 E C -0.180 176.471 176.600 0.084 0.000 1.027 1116 E CA -0.101 56.391 56.400 0.153 0.000 0.900 1116 E CB 0.082 29.844 29.700 0.103 0.000 0.993 1116 E HN 0.363 nan 8.360 nan 0.000 0.482 1117 N N 0.513 119.239 118.700 0.043 0.000 2.655 1117 N HA 0.185 4.924 4.740 -0.002 0.000 0.277 1117 N C -2.559 172.961 175.510 0.017 0.000 1.177 1117 N CA -1.849 51.216 53.050 0.026 0.000 0.882 1117 N CB 1.942 40.431 38.487 0.003 0.000 1.481 1117 N HN -0.263 nan 8.380 nan 0.000 0.547 1118 P HA -0.092 nan 4.420 nan 0.000 0.219 1118 P C 0.647 177.952 177.300 0.009 0.000 1.146 1118 P CA 0.801 63.915 63.100 0.024 0.000 0.808 1118 P CB 0.375 32.093 31.700 0.029 0.000 0.779 1119 D N -0.979 119.424 120.400 0.004 0.000 2.183 1119 D HA -0.101 4.538 4.640 -0.002 0.000 0.203 1119 D C 0.485 176.776 176.300 -0.015 0.000 0.969 1119 D CA 0.949 54.948 54.000 -0.003 0.000 0.842 1119 D CB -0.112 40.687 40.800 -0.001 0.000 0.957 1119 D HN 0.063 nan 8.370 nan 0.000 0.484 1120 N N 0.511 119.197 118.700 -0.025 0.000 2.765 1120 N HA 0.181 4.920 4.740 -0.002 0.000 0.277 1120 N C -2.748 172.721 175.510 -0.067 0.000 1.750 1120 N CA -1.605 51.416 53.050 -0.048 0.000 0.827 1120 N CB 1.319 39.777 38.487 -0.048 0.000 1.200 1120 N HN -0.097 nan 8.380 nan 0.000 0.494 1121 P HA 0.098 nan 4.420 nan 0.000 0.269 1121 P C -0.589 176.617 177.300 -0.157 0.000 1.217 1121 P CA -0.247 62.810 63.100 -0.072 0.000 0.783 1121 P CB 0.845 32.523 31.700 -0.037 0.000 0.898 1122 A N 3.058 125.762 122.820 -0.193 0.000 2.366 1122 A HA 0.261 4.580 4.320 -0.002 0.000 0.272 1122 A C 0.313 177.625 177.584 -0.453 0.000 1.135 1122 A CA -0.457 51.334 52.037 -0.412 0.000 0.804 1122 A CB -0.028 18.638 19.000 -0.557 0.000 1.064 1122 A HN 0.407 nan 8.150 nan 0.000 0.499 1123 K N 3.073 123.136 120.400 -0.561 0.000 2.354 1123 K HA 0.289 4.608 4.320 -0.002 0.000 0.257 1123 K C -1.582 174.757 176.600 -0.434 0.000 1.062 1123 K CA 0.203 56.179 56.287 -0.519 0.000 0.971 1123 K CB 0.731 32.629 32.500 -1.003 0.000 1.305 1123 K HN 0.612 nan 8.250 nan 0.000 0.449 1124 F N 2.481 122.406 119.950 -0.041 0.000 2.413 1124 F HA 0.097 4.623 4.527 -0.002 0.000 0.359 1124 F C 0.344 176.195 175.800 0.084 0.000 1.122 1124 F CA -0.828 57.130 58.000 -0.071 0.000 1.160 1124 F CB 0.324 39.096 39.000 -0.381 0.000 1.146 1124 F HN 0.423 nan 8.300 nan 0.000 0.514 1125 Y N 6.351 126.770 120.300 0.199 0.000 2.367 1125 Y HA 0.517 5.066 4.550 -0.002 0.000 0.342 1125 Y C -0.415 175.518 175.900 0.055 0.000 0.979 1125 Y CA -1.649 56.545 58.100 0.156 0.000 1.161 1125 Y CB 0.385 38.922 38.460 0.128 0.000 1.155 1125 Y HN 0.495 nan 8.280 nan 0.000 0.503 1126 I N 2.410 122.695 120.570 -0.475 0.000 2.530 1126 I HA 0.678 4.847 4.170 -0.002 0.000 0.297 1126 I C -0.687 175.188 176.117 -0.403 0.000 1.011 1126 I CA -0.665 60.448 61.300 -0.312 0.000 1.107 1126 I CB 2.241 40.150 38.000 -0.152 0.000 1.285 1126 I HN 0.423 nan 8.210 nan 0.000 0.436 1127 S N 5.281 120.868 115.700 -0.189 0.000 2.733 1127 S HA 0.546 5.015 4.470 -0.002 0.000 0.307 1127 S C -0.973 173.611 174.600 -0.027 0.000 1.127 1127 S CA -0.484 57.656 58.200 -0.101 0.000 1.097 1127 S CB 0.412 63.564 63.200 -0.081 0.000 1.003 1127 S HN 0.959 nan 8.310 nan 0.000 0.477 1128 C N 5.534 124.838 119.300 0.006 0.000 2.355 1128 C HA 0.922 5.381 4.460 -0.002 0.000 0.332 1128 C C -0.418 174.544 174.990 -0.047 0.000 1.255 1128 C CA 0.043 59.047 59.018 -0.023 0.000 1.792 1128 C CB 0.097 27.862 27.740 0.043 0.000 2.300 1128 C HN 0.744 nan 8.230 nan 0.000 0.515 1129 V N 6.487 126.354 119.914 -0.078 0.000 3.049 1129 V HA 0.480 4.599 4.120 -0.002 0.000 0.309 1129 V C -2.358 173.679 176.094 -0.095 0.000 1.148 1129 V CA -1.509 60.747 62.300 -0.073 0.000 0.990 1129 V CB 2.489 34.290 31.823 -0.037 0.000 1.039 1129 V HN 0.736 nan 8.190 nan 0.000 0.430 1130 P HA 0.348 nan 4.420 nan 0.000 0.265 1130 P C -1.119 176.072 177.300 -0.182 0.000 1.193 1130 P CA 0.272 63.307 63.100 -0.107 0.000 0.765 1130 P CB 0.567 32.233 31.700 -0.056 0.000 0.823 1131 A N 2.784 125.496 122.820 -0.180 0.000 2.398 1131 A HA 0.480 4.799 4.320 -0.002 0.000 0.301 1131 A C 0.029 177.541 177.584 -0.120 0.000 1.041 1131 A CA -0.379 51.550 52.037 -0.180 0.000 0.711 1131 A CB 0.728 19.717 19.000 -0.018 0.000 1.240 1131 A HN 0.583 nan 8.150 nan 0.000 0.420 1132 H N 0.807 119.919 119.070 0.070 0.000 2.595 1132 H HA 0.125 4.680 4.556 -0.002 0.000 0.265 1132 H C 0.261 175.625 175.328 0.060 0.000 0.953 1132 H CA 0.842 56.921 56.048 0.051 0.000 1.197 1132 H CB 0.260 30.058 29.762 0.060 0.000 1.438 1132 H HN 0.743 nan 8.280 nan 0.000 0.531 1133 H N 0.805 119.900 119.070 0.042 0.000 2.679 1133 H HA 0.368 4.923 4.556 -0.001 0.000 0.367 1133 H C -0.648 174.579 175.328 -0.169 0.000 1.162 1133 H CA -0.666 55.323 56.048 -0.099 0.000 1.181 1133 H CB 2.482 32.129 29.762 -0.192 0.000 1.693 1133 H HN 0.012 nan 8.280 nan 0.000 0.538 1134 K N 4.289 124.247 120.400 -0.736 0.000 2.263 1134 K HA 0.241 4.560 4.320 -0.002 0.000 0.272 1134 K C -1.454 174.932 176.600 -0.356 0.000 1.033 1134 K CA -0.387 55.678 56.287 -0.370 0.000 0.884 1134 K CB 0.457 32.798 32.500 -0.266 0.000 1.107 1134 K HN 0.402 nan 8.250 nan 0.000 0.460 1135 Y N 3.618 124.043 120.300 0.208 0.000 2.496 1135 Y HA 0.364 4.913 4.550 -0.002 0.000 0.331 1135 Y C -1.724 174.324 175.900 0.247 0.000 1.140 1135 Y CA -2.247 56.005 58.100 0.254 0.000 1.166 1135 Y CB 1.095 39.701 38.460 0.244 0.000 1.249 1135 Y HN 0.591 nan 8.280 nan 0.000 0.479 1136 P HA 0.002 nan 4.420 nan 0.000 0.271 1136 P C -1.106 176.414 177.300 0.366 0.000 1.218 1136 P CA -0.186 63.082 63.100 0.280 0.000 0.780 1136 P CB 0.703 32.530 31.700 0.212 0.000 0.901 1137 N N 0.781 119.649 118.700 0.280 0.000 2.518 1137 N HA 0.257 4.996 4.740 -0.002 0.000 0.266 1137 N C -0.323 175.437 175.510 0.417 0.000 1.196 1137 N CA -0.174 53.080 53.050 0.339 0.000 0.947 1137 N CB 0.937 39.538 38.487 0.192 0.000 1.098 1137 N HN 0.305 nan 8.380 nan 0.000 0.450 1138 V N 0.521 120.734 119.914 0.499 0.000 2.668 1138 V HA 0.347 4.466 4.120 -0.002 0.000 0.304 1138 V C -0.372 175.640 176.094 -0.137 0.000 1.071 1138 V CA -1.014 61.415 62.300 0.215 0.000 0.894 1138 V CB 1.656 33.571 31.823 0.153 0.000 1.008 1138 V HN 0.658 nan 8.190 nan 0.000 0.425 1139 K N 5.845 125.910 120.400 -0.559 0.000 2.270 1139 K HA 0.619 4.938 4.320 -0.002 0.000 0.276 1139 K C -0.925 175.457 176.600 -0.362 0.000 1.023 1139 K CA -0.445 55.263 56.287 -0.965 0.000 0.955 1139 K CB 0.881 32.915 32.500 -0.776 0.000 0.975 1139 K HN 0.817 nan 8.250 nan 0.000 0.471 1140 I N 2.485 122.903 120.570 -0.253 0.000 2.436 1140 I HA 0.197 4.367 4.170 -0.002 0.000 0.289 1140 I C -0.722 175.324 176.117 -0.119 0.000 1.010 1140 I CA -0.732 60.479 61.300 -0.149 0.000 1.098 1140 I CB 2.192 40.134 38.000 -0.097 0.000 1.266 1140 I HN 0.489 nan 8.210 nan 0.000 0.434 1141 S N 5.183 120.797 115.700 -0.143 0.000 2.502 1141 S HA 0.353 4.822 4.470 -0.002 0.000 0.304 1141 S C 1.073 175.590 174.600 -0.139 0.000 1.097 1141 S CA -0.677 57.466 58.200 -0.095 0.000 1.045 1141 S CB 1.662 64.825 63.200 -0.062 0.000 1.019 1141 S HN 0.540 nan 8.310 nan 0.000 0.481 1142 I N 1.739 122.246 120.570 -0.105 0.000 2.161 1142 I HA -0.328 3.841 4.170 -0.002 0.000 0.246 1142 I C 1.823 177.921 176.117 -0.031 0.000 1.048 1142 I CA 1.585 62.839 61.300 -0.077 0.000 1.314 1142 I CB -1.187 36.776 38.000 -0.062 0.000 1.014 1142 I HN 0.526 nan 8.210 nan 0.000 0.418 1143 D N 1.591 121.967 120.400 -0.039 0.000 2.242 1143 D HA -0.280 4.359 4.640 -0.002 0.000 0.193 1143 D C 1.979 178.247 176.300 -0.054 0.000 1.005 1143 D CA 2.164 56.144 54.000 -0.033 0.000 0.856 1143 D CB -0.799 39.981 40.800 -0.034 0.000 1.001 1143 D HN 0.775 nan 8.370 nan 0.000 0.452 1144 E N 0.834 120.990 120.200 -0.074 0.000 2.448 1144 E HA -0.141 4.208 4.350 -0.002 0.000 0.203 1144 E C 0.587 177.124 176.600 -0.106 0.000 1.046 1144 E CA 0.514 56.864 56.400 -0.084 0.000 0.871 1144 E CB -0.344 29.303 29.700 -0.090 0.000 0.790 1144 E HN 0.368 nan 8.360 nan 0.000 0.545 1145 I N 2.273 122.774 120.570 -0.116 0.000 2.359 1145 I HA 0.104 4.273 4.170 -0.002 0.000 0.294 1145 I C 0.072 176.091 176.117 -0.164 0.000 0.987 1145 I CA -0.878 60.336 61.300 -0.142 0.000 1.225 1145 I CB 1.751 39.661 38.000 -0.150 0.000 1.366 1145 I HN -0.031 nan 8.210 nan 0.000 0.466 1146 T N 3.857 118.297 114.554 -0.190 0.000 2.891 1146 T HA 0.339 4.688 4.350 -0.002 0.000 0.315 1146 T C -2.169 172.337 174.700 -0.323 0.000 1.054 1146 T CA -1.931 60.044 62.100 -0.210 0.000 0.958 1146 T CB 0.252 69.031 68.868 -0.147 0.000 1.008 1146 T HN 0.340 nan 8.240 nan 0.000 0.521 1147 P HA 0.093 nan 4.420 nan 0.000 0.264 1147 P C -0.301 176.788 177.300 -0.352 0.000 1.229 1147 P CA -0.456 62.189 63.100 -0.758 0.000 0.780 1147 P CB 0.360 31.304 31.700 -1.260 0.000 0.808 1148 M N 4.823 124.282 119.600 -0.235 0.000 2.821 1148 M HA 0.071 4.550 4.480 -0.002 0.000 0.305 1148 M C 0.463 176.718 176.300 -0.075 0.000 1.466 1148 M CA -0.539 54.687 55.300 -0.123 0.000 1.526 1148 M CB -1.110 31.440 32.600 -0.083 0.000 1.321 1148 M HN 0.293 nan 8.290 nan 0.000 0.492 1149 E N 2.201 122.359 120.200 -0.071 0.000 2.366 1149 E HA 0.576 4.925 4.350 -0.002 0.000 0.266 1149 E C -0.302 176.293 176.600 -0.008 0.000 1.051 1149 E CA -0.402 55.983 56.400 -0.025 0.000 0.884 1149 E CB 0.663 30.351 29.700 -0.021 0.000 1.006 1149 E HN 0.648 nan 8.360 nan 0.000 0.417 1150 T N -1.290 113.272 114.554 0.014 0.000 2.648 1150 T HA 0.642 4.991 4.350 -0.002 0.000 0.304 1150 T C 0.399 175.117 174.700 0.029 0.000 1.312 1150 T CA -0.424 61.685 62.100 0.015 0.000 1.023 1150 T CB 0.834 69.711 68.868 0.016 0.000 1.612 1150 T HN 1.331 nan 8.240 nan 0.000 0.487 1151 G N 0.144 108.959 108.800 0.026 0.000 2.814 1151 G HA2 0.267 4.226 3.960 -0.002 0.000 0.677 1151 G HA3 0.267 4.226 3.960 -0.002 0.000 0.677 1151 G C -1.123 173.792 174.900 0.026 0.000 1.429 1151 G CA 0.105 45.224 45.100 0.033 0.000 0.868 1151 G HN 1.235 nan 8.290 nan 0.000 0.553 1152 D N -0.182 120.235 120.400 0.027 0.000 2.947 1152 D HA 0.618 5.257 4.640 -0.002 0.000 0.224 1152 D C -0.859 175.461 176.300 0.033 0.000 1.230 1152 D CA -1.124 52.890 54.000 0.023 0.000 0.871 1152 D CB 2.109 42.915 40.800 0.010 0.000 1.671 1152 D HN 0.172 nan 8.370 nan 0.000 0.507 1153 P HA -0.142 nan 4.420 nan 0.000 0.224 1153 P C 1.278 178.600 177.300 0.037 0.000 1.142 1153 P CA 0.405 63.528 63.100 0.038 0.000 0.778 1153 P CB 0.456 32.173 31.700 0.028 0.000 0.764 1154 L N 0.311 121.550 121.223 0.026 0.000 2.313 1154 L HA 0.038 4.377 4.340 -0.002 0.000 0.214 1154 L C 1.455 178.338 176.870 0.022 0.000 1.119 1154 L CA 1.709 56.561 54.840 0.020 0.000 0.809 1154 L CB -0.870 41.194 42.059 0.008 0.000 0.933 1154 L HN -0.009 nan 8.230 nan 0.000 0.449 1155 T N -3.193 111.376 114.554 0.025 0.000 3.228 1155 T HA 0.282 4.631 4.350 -0.002 0.000 0.278 1155 T C 0.689 175.438 174.700 0.082 0.000 1.014 1155 T CA -0.341 61.768 62.100 0.015 0.000 0.904 1155 T CB -0.431 68.418 68.868 -0.032 0.000 1.110 1155 T HN 0.170 nan 8.240 nan 0.000 0.541 1156 L N 1.385 122.679 121.223 0.119 0.000 3.829 1156 L HA -0.221 4.118 4.340 -0.002 0.000 0.440 1156 L C 0.286 177.297 176.870 0.235 0.000 1.192 1156 L CA 0.731 55.681 54.840 0.183 0.000 0.848 1156 L CB -2.267 39.951 42.059 0.265 0.000 1.744 1156 L HN 0.638 nan 8.230 nan 0.000 0.920 1157 N N -0.558 118.237 118.700 0.158 0.000 2.377 1157 N HA 0.060 4.799 4.740 -0.002 0.000 0.259 1157 N C 0.241 175.816 175.510 0.108 0.000 1.332 1157 N CA -0.479 52.672 53.050 0.168 0.000 0.877 1157 N CB 0.437 39.016 38.487 0.153 0.000 1.299 1157 N HN 0.500 nan 8.380 nan 0.000 0.501 1158 Q N 2.635 122.482 119.800 0.078 0.000 2.301 1158 Q HA 0.081 4.420 4.340 -0.002 0.000 0.262 1158 Q C -0.265 175.768 176.000 0.054 0.000 1.168 1158 Q CA 0.193 56.028 55.803 0.054 0.000 0.908 1158 Q CB 0.158 28.919 28.738 0.039 0.000 1.348 1158 Q HN 0.482 nan 8.270 nan 0.000 0.441 1159 R N 1.827 122.367 120.500 0.066 0.000 2.774 1159 R HA 0.625 4.964 4.340 -0.002 0.000 0.272 1159 R C -1.075 175.274 176.300 0.082 0.000 1.000 1159 R CA -1.125 55.022 56.100 0.077 0.000 0.906 1159 R CB 1.403 31.772 30.300 0.116 0.000 1.227 1159 R HN 0.234 nan 8.270 nan 0.000 0.468 1160 K N 2.640 123.109 120.400 0.116 0.000 2.394 1160 K HA 0.392 4.711 4.320 -0.002 0.000 0.260 1160 K C -0.201 176.538 176.600 0.231 0.000 0.967 1160 K CA -0.656 55.713 56.287 0.137 0.000 0.855 1160 K CB 1.700 34.333 32.500 0.221 0.000 1.101 1160 K HN 0.583 nan 8.250 nan 0.000 0.433 1161 I N -0.235 120.413 120.570 0.129 0.000 2.392 1161 I HA 0.413 4.582 4.170 -0.002 0.000 0.295 1161 I C -1.181 175.042 176.117 0.177 0.000 0.985 1161 I CA -0.827 60.616 61.300 0.238 0.000 1.221 1161 I CB 0.605 38.715 38.000 0.184 0.000 1.366 1161 I HN 0.410 nan 8.210 nan 0.000 0.467 1162 Y N 4.420 124.846 120.300 0.209 0.000 2.345 1162 Y HA 0.346 4.895 4.550 -0.002 0.000 0.331 1162 Y C -0.227 175.850 175.900 0.296 0.000 0.959 1162 Y CA -0.806 57.411 58.100 0.195 0.000 1.204 1162 Y CB 1.515 40.109 38.460 0.224 0.000 1.135 1162 Y HN 0.502 nan 8.280 nan 0.000 0.477 1163 Q N 3.940 123.882 119.800 0.237 0.000 2.307 1163 Q HA 0.090 4.429 4.340 -0.002 0.000 0.261 1163 Q C -0.213 175.896 176.000 0.182 0.000 1.051 1163 Q CA 0.313 56.243 55.803 0.211 0.000 0.911 1163 Q CB 0.657 29.357 28.738 -0.062 0.000 1.227 1163 Q HN 0.906 nan 8.270 nan 0.000 0.418 1164 Y N 0.976 121.308 120.300 0.052 0.000 2.259 1164 Y HA 0.090 4.639 4.550 -0.002 0.000 0.285 1164 Y C 0.993 176.928 175.900 0.059 0.000 1.130 1164 Y CA 0.015 58.145 58.100 0.051 0.000 1.144 1164 Y CB 0.635 39.118 38.460 0.039 0.000 1.093 1164 Y HN 0.403 nan 8.280 nan 0.000 0.507 1165 I N 2.086 122.789 120.570 0.221 0.000 2.276 1165 I HA 0.141 4.310 4.170 -0.002 0.000 0.290 1165 I C -0.482 175.710 176.117 0.126 0.000 1.109 1165 I CA 0.331 61.712 61.300 0.135 0.000 1.229 1165 I CB -1.011 37.072 38.000 0.138 0.000 1.452 1165 I HN 0.371 nan 8.210 nan 0.000 0.497 1166 H N 7.794 126.860 119.070 -0.006 0.000 3.046 1166 H HA 0.329 4.884 4.556 -0.002 0.000 0.361 1166 H C -2.475 172.821 175.328 -0.053 0.000 1.235 1166 H CA -1.414 54.638 56.048 0.006 0.000 1.146 1166 H CB 2.939 32.744 29.762 0.070 0.000 1.859 1166 H HN 0.007 nan 8.280 nan 0.000 0.548 1167 P HA -0.142 nan 4.420 nan 0.000 0.217 1167 P C 0.889 178.272 177.300 0.138 0.000 1.148 1167 P CA 1.284 64.374 63.100 -0.016 0.000 0.834 1167 P CB 0.369 31.996 31.700 -0.121 0.000 0.783 1168 N N -1.091 117.838 118.700 0.381 0.000 2.453 1168 N HA -0.076 4.663 4.740 -0.002 0.000 0.183 1168 N C 1.497 177.021 175.510 0.023 0.000 1.041 1168 N CA 0.965 54.080 53.050 0.108 0.000 0.900 1168 N CB -0.210 38.254 38.487 -0.038 0.000 0.961 1168 N HN 0.198 nan 8.380 nan 0.000 0.443 1169 V N -1.807 118.126 119.914 0.032 0.000 3.480 1169 V HA 0.319 4.438 4.120 -0.002 0.000 0.263 1169 V C 0.189 176.261 176.094 -0.035 0.000 1.442 1169 V CA 0.366 62.655 62.300 -0.020 0.000 1.053 1169 V CB -0.003 31.795 31.823 -0.042 0.000 0.846 1169 V HN 0.334 nan 8.190 nan 0.000 0.440 1170 C N -1.029 118.231 119.300 -0.066 0.000 3.253 1170 C HA 0.633 5.092 4.460 -0.002 0.000 0.342 1170 C C -0.686 174.118 174.990 -0.311 0.000 1.306 1170 C CA -0.818 58.106 59.018 -0.158 0.000 1.207 1170 C CB 0.808 28.457 27.740 -0.151 0.000 1.479 1170 C HN 0.556 nan 8.230 nan 0.000 0.469 1171 E N 1.260 121.190 120.200 -0.450 0.000 2.283 1171 E HA 0.742 5.091 4.350 -0.002 0.000 0.267 1171 E C -0.088 175.895 176.600 -1.027 0.000 1.045 1171 E CA -0.061 55.894 56.400 -0.741 0.000 0.884 1171 E CB 1.737 30.863 29.700 -0.957 0.000 1.106 1171 E HN 1.091 nan 8.360 nan 0.000 0.408 1172 S N -0.568 114.565 115.700 -0.945 0.000 2.578 1172 S HA 0.151 4.620 4.470 -0.002 0.000 0.272 1172 S C 0.186 174.697 174.600 -0.148 0.000 1.145 1172 S CA -0.924 56.985 58.200 -0.485 0.000 0.835 1172 S CB 0.308 63.284 63.200 -0.374 0.000 1.104 1172 S HN 0.643 nan 8.310 nan 0.000 0.458 1173 C N 1.377 120.789 119.300 0.187 0.000 2.462 1173 C HA 0.025 4.484 4.460 -0.002 0.000 0.278 1173 C C 2.258 177.279 174.990 0.051 0.000 1.253 1173 C CA 1.510 60.636 59.018 0.180 0.000 1.713 1173 C CB -1.493 26.337 27.740 0.150 0.000 2.049 1173 C HN 0.994 nan 8.230 nan 0.000 0.477 1174 Q N -1.816 118.005 119.800 0.035 0.000 1.925 1174 Q HA 0.255 4.594 4.340 -0.002 0.000 0.211 1174 Q C 0.317 176.332 176.000 0.025 0.000 0.698 1174 Q CA -0.339 55.473 55.803 0.016 0.000 0.840 1174 Q CB -0.487 28.257 28.738 0.009 0.000 1.218 1174 Q HN 0.366 nan 8.270 nan 0.000 0.432 1175 L N 2.602 123.855 121.223 0.051 0.000 2.506 1175 L HA 0.159 4.498 4.340 -0.002 0.000 0.281 1175 L C -0.827 176.070 176.870 0.045 0.000 1.228 1175 L CA 1.182 56.059 54.840 0.063 0.000 0.850 1175 L CB 0.640 42.771 42.059 0.120 0.000 1.110 1175 L HN 0.166 nan 8.230 nan 0.000 0.496 1176 Q N 6.116 125.942 119.800 0.043 0.000 2.263 1176 Q HA 0.455 4.794 4.340 -0.002 0.000 0.262 1176 Q C -1.370 174.561 176.000 -0.116 0.000 0.984 1176 Q CA -0.254 55.575 55.803 0.042 0.000 0.813 1176 Q CB 2.167 31.009 28.738 0.172 0.000 1.299 1176 Q HN 0.739 nan 8.270 nan 0.000 0.428 1177 M N 0.619 120.060 119.600 -0.265 0.000 2.591 1177 M HA 0.849 5.328 4.480 -0.002 0.000 0.306 1177 M C -0.116 175.607 176.300 -0.962 0.000 1.190 1177 M CA -0.818 54.113 55.300 -0.614 0.000 0.889 1177 M CB 2.875 35.317 32.600 -0.263 0.000 1.728 1177 M HN 0.696 nan 8.290 nan 0.000 0.458 1178 G N 0.639 108.499 108.800 -1.566 0.000 2.704 1178 G HA2 0.570 4.529 3.960 -0.002 0.000 0.293 1178 G HA3 0.570 4.529 3.960 -0.002 0.000 0.293 1178 G C -2.701 171.834 174.900 -0.609 0.000 1.421 1178 G CA -0.404 44.085 45.100 -1.018 0.000 0.870 1178 G HN 0.696 nan 8.290 nan 0.000 0.492 1179 Y N 0.933 121.145 120.300 -0.147 0.000 2.331 1179 Y HA 0.624 5.173 4.550 -0.002 0.000 0.334 1179 Y C -0.473 175.417 175.900 -0.016 0.000 0.960 1179 Y CA -0.607 57.401 58.100 -0.153 0.000 1.130 1179 Y CB 2.150 40.508 38.460 -0.172 0.000 1.164 1179 Y HN 0.506 nan 8.280 nan 0.000 0.458 1180 T N 7.468 122.012 114.554 -0.018 0.000 2.848 1180 T HA 0.469 4.818 4.350 -0.002 0.000 0.285 1180 T C -0.693 173.936 174.700 -0.119 0.000 0.995 1180 T CA -0.609 61.406 62.100 -0.142 0.000 0.970 1180 T CB 0.839 69.281 68.868 -0.710 0.000 0.976 1180 T HN 0.565 nan 8.240 nan 0.000 0.441 1181 I N 0.936 121.547 120.570 0.068 0.000 2.389 1181 I HA 0.515 4.684 4.170 -0.002 0.000 0.288 1181 I C -0.641 175.469 176.117 -0.012 0.000 0.999 1181 I CA -1.182 60.135 61.300 0.027 0.000 1.129 1181 I CB 1.102 39.140 38.000 0.064 0.000 1.288 1181 I HN 0.254 nan 8.210 nan 0.000 0.444 1182 L N 5.473 126.612 121.223 -0.139 0.000 2.369 1182 L HA 0.239 4.578 4.340 -0.002 0.000 0.279 1182 L C 0.820 177.624 176.870 -0.110 0.000 1.108 1182 L CA 0.589 55.318 54.840 -0.185 0.000 0.852 1182 L CB 0.754 42.480 42.059 -0.555 0.000 1.169 1182 L HN 0.798 nan 8.230 nan 0.000 0.452 1183 E N 6.542 126.721 120.200 -0.036 0.000 2.392 1183 E HA 0.126 4.475 4.350 -0.002 0.000 0.264 1183 E C -2.224 174.366 176.600 -0.017 0.000 1.024 1183 E CA -1.578 54.815 56.400 -0.011 0.000 0.903 1183 E CB 1.022 30.730 29.700 0.013 0.000 0.963 1183 E HN 0.280 nan 8.360 nan 0.000 0.432 1184 P HA -0.055 nan 4.420 nan 0.000 0.261 1184 P C 0.146 177.452 177.300 0.009 0.000 1.165 1184 P CA 1.520 64.620 63.100 -0.000 0.000 0.759 1184 P CB 0.265 31.969 31.700 0.006 0.000 0.772 1185 G N 1.178 109.986 108.800 0.014 0.000 2.132 1185 G HA2 -0.167 3.792 3.960 -0.002 0.000 0.234 1185 G HA3 -0.167 3.792 3.960 -0.002 0.000 0.234 1185 G C 0.122 175.046 174.900 0.039 0.000 0.989 1185 G CA -0.065 45.050 45.100 0.025 0.000 0.676 1185 G HN 0.607 nan 8.290 nan 0.000 0.522 1186 S N -1.271 114.449 115.700 0.033 0.000 2.595 1186 S HA 0.871 5.340 4.470 -0.002 0.000 0.281 1186 S C 0.349 174.976 174.600 0.045 0.000 1.117 1186 S CA 0.171 58.409 58.200 0.065 0.000 0.873 1186 S CB 2.149 65.383 63.200 0.058 0.000 1.108 1186 S HN 1.705 nan 8.310 nan 0.000 0.477 1187 A N 0.680 123.569 122.820 0.115 0.000 2.455 1187 A HA 0.389 4.708 4.320 -0.002 0.000 0.233 1187 A C -1.048 176.646 177.584 0.182 0.000 0.968 1187 A CA -0.469 51.651 52.037 0.139 0.000 1.189 1187 A CB -0.132 18.909 19.000 0.067 0.000 1.175 1187 A HN 0.674 nan 8.150 nan 0.000 0.451 1188 W N -0.264 121.151 121.300 0.193 0.000 2.671 1188 W HA 0.557 5.217 4.660 -0.000 0.000 0.360 1188 W C 0.456 177.107 176.519 0.219 0.000 1.128 1188 W CA -0.629 56.823 57.345 0.178 0.000 1.184 1188 W CB 1.154 30.665 29.460 0.086 0.000 1.415 1188 W HN 0.145 nan 8.180 nan 0.000 0.604 1189 N N 0.482 119.518 118.700 0.560 0.000 2.291 1189 N HA 0.088 4.828 4.740 -0.002 0.000 0.244 1189 N C -0.413 175.247 175.510 0.251 0.000 1.216 1189 N CA 0.133 53.406 53.050 0.370 0.000 0.879 1189 N CB 1.163 39.792 38.487 0.237 0.000 1.167 1189 N HN 0.257 nan 8.380 nan 0.000 0.515 1200 M N 1.441 121.087 119.600 0.076 0.000 2.250 1200 M HA 0.486 4.965 4.480 -0.002 0.000 0.344 1200 M C -0.796 175.504 176.300 -0.000 0.000 1.150 1200 M CA 0.684 56.007 55.300 0.039 0.000 1.147 1200 M CB 0.929 33.542 32.600 0.021 0.000 1.498 1200 M HN 0.440 nan 8.290 nan 0.000 0.461 1201 E N 1.162 121.313 120.200 -0.083 0.000 2.299 1201 E HA 0.845 5.194 4.350 -0.002 0.000 0.265 1201 E C -1.445 175.120 176.600 -0.058 0.000 0.911 1201 E CA -1.288 55.062 56.400 -0.083 0.000 0.789 1201 E CB 2.194 31.792 29.700 -0.170 0.000 1.246 1201 E HN 0.890 nan 8.360 nan 0.000 0.427 1202 A N 1.810 124.575 122.820 -0.091 0.000 2.381 1202 A HA 0.580 4.899 4.320 -0.002 0.000 0.299 1202 A C -1.807 175.718 177.584 -0.098 0.000 1.049 1202 A CA -0.538 51.373 52.037 -0.211 0.000 0.715 1202 A CB 0.521 19.114 19.000 -0.677 0.000 1.222 1202 A HN 0.479 nan 8.150 nan 0.000 0.428 1203 Y N 0.505 120.666 120.300 -0.232 0.000 2.446 1203 Y HA 0.625 5.173 4.550 -0.002 0.000 0.338 1203 Y C 0.126 175.871 175.900 -0.259 0.000 1.055 1203 Y CA -0.981 56.982 58.100 -0.229 0.000 1.101 1203 Y CB 2.259 40.504 38.460 -0.359 0.000 1.221 1203 Y HN 0.541 nan 8.280 nan 0.000 0.460 1204 V N 4.674 124.477 119.914 -0.185 0.000 2.524 1204 V HA 0.488 4.607 4.120 -0.002 0.000 0.297 1204 V C -1.830 174.209 176.094 -0.092 0.000 1.035 1204 V CA -0.768 61.436 62.300 -0.161 0.000 0.867 1204 V CB 0.651 32.145 31.823 -0.548 0.000 1.004 1204 V HN 0.657 nan 8.190 nan 0.000 0.426 1205 Y N 7.674 128.043 120.300 0.116 0.000 2.334 1205 Y HA 0.792 5.340 4.550 -0.002 0.000 0.328 1205 Y C 0.135 176.129 175.900 0.157 0.000 1.130 1205 Y CA -0.306 57.838 58.100 0.074 0.000 1.163 1205 Y CB 1.619 40.042 38.460 -0.062 0.000 1.207 1205 Y HN 0.766 nan 8.280 nan 0.000 0.471 1206 F N -1.895 118.178 119.950 0.205 0.000 2.985 1206 F HA 0.539 5.065 4.527 -0.002 0.000 0.322 1206 F C -0.868 175.000 175.800 0.112 0.000 1.187 1206 F CA -1.830 56.233 58.000 0.104 0.000 0.910 1206 F CB 0.755 39.747 39.000 -0.013 0.000 1.411 1206 F HN 0.264 nan 8.300 nan 0.000 0.492 1207 D N 1.380 121.955 120.400 0.292 0.000 2.697 1207 D HA -0.139 4.500 4.640 -0.002 0.000 0.238 1207 D C -0.819 175.540 176.300 0.097 0.000 1.152 1207 D CA 1.517 55.623 54.000 0.177 0.000 0.666 1207 D CB -0.696 40.209 40.800 0.176 0.000 1.037 1207 D HN 0.789 nan 8.370 nan 0.000 0.423 1208 M N -2.232 117.433 119.600 0.108 0.000 2.501 1208 M HA 0.543 5.022 4.480 -0.002 0.000 0.293 1208 M C -0.078 176.264 176.300 0.070 0.000 1.192 1208 M CA -1.046 54.313 55.300 0.098 0.000 0.886 1208 M CB 2.380 35.053 32.600 0.121 0.000 1.710 1208 M HN -0.349 nan 8.290 nan 0.000 0.457 1209 E N 1.997 122.231 120.200 0.057 0.000 2.459 1209 E HA -0.093 4.256 4.350 -0.002 0.000 0.264 1209 E C 0.479 177.098 176.600 0.033 0.000 1.055 1209 E CA 0.457 56.881 56.400 0.040 0.000 0.957 1209 E CB 0.681 30.401 29.700 0.033 0.000 0.952 1209 E HN 0.927 nan 8.360 nan 0.000 0.448 1210 E N 1.402 121.617 120.200 0.026 0.000 2.160 1210 E HA -0.231 4.118 4.350 -0.002 0.000 0.195 1210 E C 0.271 176.877 176.600 0.010 0.000 0.991 1210 E CA 1.297 57.709 56.400 0.019 0.000 0.810 1210 E CB 0.281 29.991 29.700 0.016 0.000 0.742 1210 E HN 0.325 nan 8.360 nan 0.000 0.466 1211 D N 0.175 120.581 120.400 0.010 0.000 2.360 1211 D HA -0.023 4.616 4.640 -0.002 0.000 0.210 1211 D C 0.468 176.768 176.300 0.000 0.000 1.047 1211 D CA 0.550 54.552 54.000 0.004 0.000 0.854 1211 D CB 0.250 41.054 40.800 0.007 0.000 0.936 1211 D HN 0.218 nan 8.370 nan 0.000 0.514 1212 T N -0.072 114.485 114.554 0.006 0.000 2.913 1212 T HA 0.464 4.813 4.350 -0.002 0.000 0.297 1212 T C 0.332 175.010 174.700 -0.038 0.000 1.029 1212 T CA -0.726 61.376 62.100 0.003 0.000 1.104 1212 T CB 1.380 70.267 68.868 0.032 0.000 0.964 1212 T HN 0.107 nan 8.240 nan 0.000 0.532 1213 R N 1.502 121.961 120.500 -0.070 0.000 2.740 1213 R HA 0.689 5.028 4.340 -0.002 0.000 0.273 1213 R C -1.259 174.897 176.300 -0.240 0.000 0.998 1213 R CA -1.204 54.792 56.100 -0.173 0.000 0.900 1213 R CB 1.091 31.274 30.300 -0.195 0.000 1.223 1213 R HN 0.715 nan 8.270 nan 0.000 0.466 1214 I N -1.740 118.572 120.570 -0.431 0.000 2.493 1214 I HA 0.512 4.681 4.170 -0.002 0.000 0.298 1214 I C -1.114 174.701 176.117 -0.503 0.000 0.998 1214 I CA -0.912 60.072 61.300 -0.527 0.000 1.137 1214 I CB 1.116 38.486 38.000 -1.050 0.000 1.310 1214 I HN 0.487 nan 8.210 nan 0.000 0.445 1215 F N 4.875 124.547 119.950 -0.463 0.000 2.329 1215 F HA 0.312 4.838 4.527 -0.002 0.000 0.362 1215 F C 0.507 176.120 175.800 -0.312 0.000 1.113 1215 F CA -0.259 57.505 58.000 -0.394 0.000 1.212 1215 F CB -0.149 38.549 39.000 -0.503 0.000 1.509 1215 F HN 0.564 nan 8.300 nan 0.000 0.546 1216 H N 5.418 124.351 119.070 -0.228 0.000 2.944 1216 H HA 0.169 4.724 4.556 -0.001 0.000 0.278 1216 H C -0.056 175.247 175.328 -0.041 0.000 1.083 1216 H CA -0.364 55.580 56.048 -0.173 0.000 1.479 1216 H CB 0.651 30.310 29.762 -0.173 0.000 1.486 1216 H HN 0.286 nan 8.280 nan 0.000 0.493 1217 M N 6.432 125.840 119.600 -0.320 0.000 2.242 1217 M HA 0.191 4.670 4.480 -0.002 0.000 0.344 1217 M C 0.397 176.548 176.300 -0.248 0.000 1.140 1217 M CA 0.123 55.332 55.300 -0.151 0.000 1.160 1217 M CB 0.589 33.149 32.600 -0.067 0.000 1.491 1217 M HN 0.724 nan 8.290 nan 0.000 0.459 1218 M N 0.090 119.628 119.600 -0.104 0.000 2.880 1218 M HA 0.868 5.347 4.480 -0.002 0.000 0.269 1218 M C -0.333 175.924 176.300 -0.072 0.000 1.248 1218 M CA -0.263 54.963 55.300 -0.123 0.000 0.821 1218 M CB 2.268 34.777 32.600 -0.151 0.000 1.650 1218 M HN 0.845 nan 8.290 nan 0.000 0.479 1219 G N 1.183 109.945 108.800 -0.064 0.000 2.603 1219 G HA2 -0.069 3.890 3.960 -0.002 0.000 0.686 1219 G HA3 -0.069 3.890 3.960 -0.002 0.000 0.686 1219 G C -1.434 173.587 174.900 0.203 0.000 1.286 1219 G CA -0.513 44.684 45.100 0.161 0.000 0.871 1219 G HN 1.045 nan 8.290 nan 0.000 0.568 1220 K N 1.552 122.137 120.400 0.309 0.000 2.485 1220 K HA 0.220 4.539 4.320 -0.002 0.000 0.277 1220 K C -0.519 176.128 176.600 0.078 0.000 0.990 1220 K CA -0.526 55.879 56.287 0.198 0.000 0.994 1220 K CB 0.764 33.328 32.500 0.106 0.000 0.906 1220 K HN 0.259 nan 8.250 nan 0.000 0.488 1221 P HA -0.220 nan 4.420 nan 0.000 0.219 1221 P C -0.146 177.155 177.300 0.003 0.000 1.144 1221 P CA 1.457 64.561 63.100 0.007 0.000 0.806 1221 P CB 0.265 31.959 31.700 -0.009 0.000 0.771 1222 D N -0.230 120.172 120.400 0.004 0.000 2.346 1222 D HA 0.005 4.644 4.640 -0.002 0.000 0.206 1222 D C 0.576 176.870 176.300 -0.011 0.000 1.001 1222 D CA 0.660 54.656 54.000 -0.006 0.000 0.871 1222 D CB 0.261 41.054 40.800 -0.011 0.000 0.943 1222 D HN 0.411 nan 8.370 nan 0.000 0.518 1223 E N 1.086 121.283 120.200 -0.005 0.000 3.896 1223 E HA 0.090 4.439 4.350 -0.002 0.000 0.217 1223 E C -0.203 176.397 176.600 0.001 0.000 1.150 1223 E CA -0.192 56.198 56.400 -0.017 0.000 1.338 1223 E CB 0.836 30.512 29.700 -0.041 0.000 1.242 1223 E HN 0.031 nan 8.360 nan 0.000 0.435 1224 T N -1.067 113.491 114.554 0.007 0.000 2.918 1224 T HA 0.355 4.704 4.350 -0.002 0.000 0.302 1224 T C 0.160 174.865 174.700 0.008 0.000 1.045 1224 T CA -0.297 61.811 62.100 0.013 0.000 1.114 1224 T CB 1.694 70.575 68.868 0.021 0.000 0.965 1224 T HN 0.038 nan 8.240 nan 0.000 0.540 1225 K N 0.627 121.029 120.400 0.003 0.000 2.469 1225 K HA 0.434 4.753 4.320 -0.002 0.000 0.268 1225 K C -0.733 175.881 176.600 0.025 0.000 1.027 1225 K CA -1.133 55.136 56.287 -0.030 0.000 0.893 1225 K CB 1.938 34.407 32.500 -0.052 0.000 1.460 1225 K HN 0.986 nan 8.250 nan 0.000 0.449 1226 H N -0.667 118.424 119.070 0.035 0.000 2.946 1226 H HA 0.547 5.101 4.556 -0.002 0.000 0.365 1226 H C -1.398 173.945 175.328 0.026 0.000 1.197 1226 H CA -1.017 55.051 56.048 0.033 0.000 1.131 1226 H CB 1.398 31.212 29.762 0.087 0.000 1.849 1226 H HN 0.284 nan 8.280 nan 0.000 0.555 1227 L N 2.128 123.488 121.223 0.228 0.000 2.333 1227 L HA 0.330 4.669 4.340 -0.002 0.000 0.280 1227 L C -0.403 176.460 176.870 -0.012 0.000 1.004 1227 L CA -1.309 53.601 54.840 0.116 0.000 0.820 1227 L CB 2.270 44.389 42.059 0.099 0.000 1.247 1227 L HN 0.357 nan 8.230 nan 0.000 0.416 1228 V N 4.569 124.417 119.914 -0.110 0.000 2.408 1228 V HA 0.344 4.463 4.120 -0.002 0.000 0.267 1228 V C 0.317 176.235 176.094 -0.294 0.000 1.047 1228 V CA 0.001 62.053 62.300 -0.412 0.000 0.937 1228 V CB 0.980 32.541 31.823 -0.437 0.000 0.999 1228 V HN 0.698 nan 8.190 nan 0.000 0.472 1229 M N 3.400 122.789 119.600 -0.351 0.000 2.508 1229 M HA 0.511 4.991 4.480 -0.002 0.000 0.327 1229 M C 0.053 176.220 176.300 -0.223 0.000 1.160 1229 M CA -0.131 55.022 55.300 -0.245 0.000 0.980 1229 M CB 2.202 34.650 32.600 -0.252 0.000 1.693 1229 M HN 0.541 nan 8.290 nan 0.000 0.452 1230 S N 0.772 116.402 115.700 -0.117 0.000 2.738 1230 S HA 0.341 4.810 4.470 -0.002 0.000 0.284 1230 S C -0.397 174.196 174.600 -0.012 0.000 1.146 1230 S CA -0.864 57.296 58.200 -0.067 0.000 0.997 1230 S CB 0.870 64.053 63.200 -0.028 0.000 1.081 1230 S HN 0.726 nan 8.310 nan 0.000 0.553 1231 N N 1.028 119.744 118.700 0.027 0.000 2.454 1231 N HA 0.019 4.758 4.740 -0.002 0.000 0.254 1231 N C -0.418 175.182 175.510 0.149 0.000 1.228 1231 N CA 0.508 53.615 53.050 0.094 0.000 0.900 1231 N CB -0.138 38.403 38.487 0.090 0.000 1.089 1231 N HN 0.658 nan 8.380 nan 0.000 0.449 1232 E N -0.656 119.689 120.200 0.241 0.000 2.513 1232 E HA -0.297 4.052 4.350 -0.002 0.000 0.257 1232 E C -0.941 175.797 176.600 0.231 0.000 1.098 1232 E CA 0.549 57.147 56.400 0.329 0.000 0.752 1232 E CB -0.968 28.954 29.700 0.371 0.000 1.324 1232 E HN 0.671 nan 8.360 nan 0.000 0.403 1233 Q N -0.651 119.258 119.800 0.181 0.000 2.348 1233 Q HA 0.774 5.113 4.340 -0.002 0.000 0.271 1233 Q C -0.561 175.530 176.000 0.152 0.000 1.067 1233 Q CA -0.354 55.523 55.803 0.123 0.000 0.839 1233 Q CB 2.306 31.087 28.738 0.072 0.000 1.354 1233 Q HN 0.185 nan 8.270 nan 0.000 0.447 1234 A N 0.670 123.573 122.820 0.138 0.000 2.356 1234 A HA 0.906 5.225 4.320 -0.002 0.000 0.323 1234 A C -1.384 176.269 177.584 0.114 0.000 1.119 1234 A CA -0.497 51.632 52.037 0.153 0.000 0.790 1234 A CB 1.635 20.808 19.000 0.289 0.000 1.273 1234 A HN 0.685 nan 8.150 nan 0.000 0.452 1235 A N 1.175 124.003 122.820 0.013 0.000 2.371 1235 A HA 0.706 5.025 4.320 -0.002 0.000 0.311 1235 A C -0.726 176.849 177.584 -0.014 0.000 1.068 1235 A CA -0.410 51.597 52.037 -0.050 0.000 0.744 1235 A CB 0.601 19.344 19.000 -0.427 0.000 1.239 1235 A HN 0.712 nan 8.150 nan 0.000 0.435 1236 I N 1.775 122.420 120.570 0.126 0.000 2.342 1236 I HA 0.341 4.510 4.170 -0.002 0.000 0.291 1236 I C 0.545 176.754 176.117 0.153 0.000 1.010 1236 I CA -0.095 61.280 61.300 0.125 0.000 1.308 1236 I CB 1.813 39.964 38.000 0.251 0.000 1.400 1236 I HN 0.536 nan 8.210 nan 0.000 0.488 1237 S N 8.713 124.436 115.700 0.039 0.000 2.667 1237 S HA 0.445 4.914 4.470 -0.002 0.000 0.304 1237 S C -2.324 172.213 174.600 -0.105 0.000 1.135 1237 S CA -1.656 56.521 58.200 -0.039 0.000 1.125 1237 S CB 0.740 63.908 63.200 -0.053 0.000 0.996 1237 S HN 0.336 nan 8.310 nan 0.000 0.474 1238 P HA 0.127 nan 4.420 nan 0.000 0.270 1238 P C 0.787 177.863 177.300 -0.374 0.000 1.223 1238 P CA -0.130 62.768 63.100 -0.338 0.000 0.785 1238 P CB 0.595 31.946 31.700 -0.582 0.000 0.923 1239 S N 1.431 117.032 115.700 -0.165 0.000 2.378 1239 S HA -0.178 4.291 4.470 -0.002 0.000 0.229 1239 S C 1.550 176.158 174.600 0.013 0.000 1.052 1239 S CA 1.814 60.018 58.200 0.007 0.000 1.084 1239 S CB -1.025 62.244 63.200 0.116 0.000 0.950 1239 S HN 0.734 nan 8.310 nan 0.000 0.440 1240 W N 1.837 123.198 121.300 0.101 0.000 3.096 1240 W HA 0.475 5.134 4.660 -0.003 0.000 0.241 1240 W C 0.532 177.069 176.519 0.031 0.000 1.316 1240 W CA 0.025 57.403 57.345 0.055 0.000 1.520 1240 W CB -0.771 28.718 29.460 0.048 0.000 1.128 1240 W HN 0.211 nan 8.180 nan 0.000 0.707 1241 S N 0.733 116.290 115.700 -0.237 0.000 2.621 1241 S HA 0.532 5.001 4.470 -0.002 0.000 0.302 1241 S C 0.069 174.606 174.600 -0.105 0.000 1.093 1241 S CA -0.753 57.327 58.200 -0.200 0.000 1.017 1241 S CB 1.200 64.076 63.200 -0.541 0.000 1.077 1241 S HN -0.023 nan 8.310 nan 0.000 0.517 1242 I N 2.616 123.130 120.570 -0.093 0.000 2.779 1242 I HA 0.142 4.311 4.170 -0.002 0.000 0.285 1242 I C 1.054 177.161 176.117 -0.017 0.000 1.134 1242 I CA 0.724 61.940 61.300 -0.140 0.000 1.398 1242 I CB 0.300 38.241 38.000 -0.099 0.000 1.404 1242 I HN 0.886 nan 8.210 nan 0.000 0.587 1243 H N 1.020 119.992 119.070 -0.163 0.000 2.893 1243 H HA 0.110 4.666 4.556 -0.000 0.000 0.270 1243 H C 0.810 175.899 175.328 -0.398 0.000 1.095 1243 H CA -0.310 55.589 56.048 -0.250 0.000 1.186 1243 H CB 0.710 30.479 29.762 0.012 0.000 1.562 1243 H HN 0.633 nan 8.280 nan 0.000 0.536 1244 S N 0.549 116.152 115.700 -0.161 0.000 2.645 1244 S HA 0.600 5.069 4.470 -0.002 0.000 0.266 1244 S C 0.635 175.092 174.600 -0.238 0.000 1.258 1244 S CA -0.141 58.008 58.200 -0.087 0.000 0.990 1244 S CB 2.071 65.338 63.200 0.112 0.000 0.967 1244 S HN 0.324 nan 8.310 nan 0.000 0.556 1245 G N -0.571 108.203 108.800 -0.043 0.000 2.742 1245 G HA2 0.542 4.501 3.960 -0.002 0.000 0.296 1245 G HA3 0.542 4.501 3.960 -0.002 0.000 0.296 1245 G C -1.482 173.228 174.900 -0.316 0.000 1.436 1245 G CA -0.725 44.258 45.100 -0.197 0.000 0.928 1245 G HN 1.049 nan 8.290 nan 0.000 0.520 1246 V N 0.204 119.748 119.914 -0.617 0.000 2.555 1246 V HA 0.888 5.007 4.120 -0.002 0.000 0.302 1246 V C 0.819 176.630 176.094 -0.472 0.000 1.038 1246 V CA -0.360 61.394 62.300 -0.910 0.000 0.887 1246 V CB 1.352 32.340 31.823 -1.392 0.000 0.991 1246 V HN 1.103 nan 8.190 nan 0.000 0.434 1247 G N 1.250 109.894 108.800 -0.260 0.000 2.434 1247 G HA2 0.467 4.426 3.960 -0.002 0.000 0.330 1247 G HA3 0.467 4.426 3.960 -0.002 0.000 0.330 1247 G C 0.546 175.414 174.900 -0.054 0.000 1.155 1247 G CA -0.120 44.909 45.100 -0.118 0.000 0.917 1247 G HN 0.638 nan 8.290 nan 0.000 0.493 1248 T N -0.297 114.251 114.554 -0.010 0.000 2.995 1248 T HA 0.142 4.491 4.350 -0.002 0.000 0.269 1248 T C 1.244 175.957 174.700 0.021 0.000 1.091 1248 T CA 1.571 63.672 62.100 0.002 0.000 1.128 1248 T CB -0.083 68.804 68.868 0.032 0.000 0.891 1248 T HN 0.505 nan 8.240 nan 0.000 0.492 1249 S N -1.029 114.713 115.700 0.070 0.000 3.287 1249 S HA 0.351 4.820 4.470 -0.002 0.000 0.324 1249 S C -1.428 173.258 174.600 0.144 0.000 1.205 1249 S CA -0.893 57.355 58.200 0.080 0.000 1.020 1249 S CB 0.236 63.472 63.200 0.060 0.000 1.398 1249 S HN 0.401 nan 8.310 nan 0.000 0.679 1250 N N 0.076 118.827 118.700 0.085 0.000 2.467 1250 N HA 0.550 5.289 4.740 -0.002 0.000 0.262 1250 N C -1.197 174.383 175.510 0.117 0.000 1.234 1250 N CA 0.070 53.125 53.050 0.009 0.000 0.952 1250 N CB 0.533 39.011 38.487 -0.014 0.000 1.158 1250 N HN 0.582 nan 8.380 nan 0.000 0.463 1251 Y N -3.010 117.322 120.300 0.053 0.000 2.774 1251 Y HA 0.514 5.063 4.550 -0.002 0.000 0.346 1251 Y C -1.594 174.326 175.900 0.034 0.000 1.222 1251 Y CA -1.203 56.920 58.100 0.038 0.000 1.088 1251 Y CB 0.567 39.076 38.460 0.082 0.000 1.354 1251 Y HN 0.331 nan 8.280 nan 0.000 0.455 1252 S N 1.137 116.847 115.700 0.018 0.000 2.677 1252 S HA 0.904 5.373 4.470 -0.002 0.000 0.304 1252 S C -1.528 172.851 174.600 -0.369 0.000 1.108 1252 S CA -0.600 57.430 58.200 -0.283 0.000 0.944 1252 S CB 2.005 64.837 63.200 -0.613 0.000 1.127 1252 S HN 1.066 nan 8.310 nan 0.000 0.511 1253 F N -0.810 118.813 119.950 -0.545 0.000 2.688 1253 F HA 0.648 5.174 4.527 -0.002 0.000 0.308 1253 F C -2.081 173.575 175.800 -0.240 0.000 1.117 1253 F CA -1.194 56.535 58.000 -0.452 0.000 0.976 1253 F CB 0.688 39.452 39.000 -0.394 0.000 1.291 1253 F HN 0.280 nan 8.300 nan 0.000 0.439 1254 I N 3.884 124.399 120.570 -0.090 0.000 2.339 1254 I HA 0.256 4.425 4.170 -0.002 0.000 0.290 1254 I C -0.928 175.079 176.117 -0.183 0.000 0.994 1254 I CA -0.782 60.355 61.300 -0.273 0.000 1.191 1254 I CB 1.242 39.030 38.000 -0.352 0.000 1.343 1254 I HN 0.859 nan 8.210 nan 0.000 0.458 1255 W N 5.279 126.459 121.300 -0.200 0.000 2.529 1255 W HA 0.858 5.518 4.660 -0.000 0.000 0.321 1255 W C -1.111 175.296 176.519 -0.187 0.000 1.047 1255 W CA -1.426 55.691 57.345 -0.381 0.000 1.216 1255 W CB 1.320 30.477 29.460 -0.504 0.000 1.357 1255 W HN 0.536 nan 8.180 nan 0.000 0.489 1256 A N 6.812 129.573 122.820 -0.098 0.000 2.371 1256 A HA 0.907 5.226 4.320 -0.002 0.000 0.311 1256 A C -0.620 176.980 177.584 0.027 0.000 1.068 1256 A CA -0.983 51.005 52.037 -0.082 0.000 0.744 1256 A CB 1.620 20.578 19.000 -0.071 0.000 1.239 1256 A HN 0.803 nan 8.150 nan 0.000 0.435 1257 M N 0.780 120.436 119.600 0.092 0.000 2.664 1257 M HA 0.859 5.338 4.480 -0.002 0.000 0.279 1257 M C -0.649 175.697 176.300 0.076 0.000 1.275 1257 M CA -0.754 54.606 55.300 0.100 0.000 0.829 1257 M CB 1.916 34.627 32.600 0.185 0.000 1.727 1257 M HN 1.313 nan 8.290 nan 0.000 0.459 1258 C N -1.294 118.043 119.300 0.061 0.000 3.231 1258 C HA 1.024 5.483 4.460 -0.002 0.000 0.343 1258 C C 0.080 175.100 174.990 0.051 0.000 1.349 1258 C CA 0.193 59.240 59.018 0.048 0.000 1.209 1258 C CB 0.975 28.729 27.740 0.024 0.000 1.475 1258 C HN 2.107 nan 8.230 nan 0.000 0.460 1259 G N 0.000 108.828 108.800 0.047 0.000 5.446 1259 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 1259 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1259 G CA 0.000 45.133 45.100 0.055 0.000 0.502 1259 G HN 0.000 nan 8.290 nan 0.000 0.925