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 3kwb_1_X DATA FIRST_RESID 1001 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 1001 A HA 0.000 nan 4.320 nan 0.000 0.244 1001 A C 0.000 177.631 177.584 0.079 0.000 1.274 1001 A CA 0.000 52.080 52.037 0.071 0.000 0.836 1001 A CB 0.000 19.049 19.000 0.083 0.000 0.831 1002 P HA 0.247 nan 4.420 nan 0.000 0.268 1002 P C 0.115 177.492 177.300 0.129 0.000 1.208 1002 P CA -0.167 62.964 63.100 0.051 0.000 0.777 1002 P CB 0.621 32.299 31.700 -0.036 0.000 0.875 1003 D N -0.617 119.818 120.400 0.059 0.000 2.218 1003 D HA -0.058 4.574 4.640 -0.013 0.000 0.204 1003 D C 0.544 176.931 176.300 0.146 0.000 0.976 1003 D CA 1.338 55.380 54.000 0.071 0.000 0.853 1003 D CB 0.096 40.898 40.800 0.003 0.000 0.939 1003 D HN 0.483 nan 8.370 nan 0.000 0.481 1004 S N -0.976 114.723 115.700 -0.001 0.000 2.550 1004 S HA 0.603 5.065 4.470 -0.013 0.000 0.270 1004 S C -0.966 173.316 174.600 -0.529 0.000 1.145 1004 S CA -0.872 57.179 58.200 -0.249 0.000 0.852 1004 S CB 2.591 65.691 63.200 -0.166 0.000 1.119 1004 S HN -0.167 nan 8.310 nan 0.000 0.465 1005 V N 1.485 120.854 119.914 -0.908 0.000 2.971 1005 V HA 0.717 4.829 4.120 -0.013 0.000 0.309 1005 V C -1.615 174.178 176.094 -0.501 0.000 1.130 1005 V CA -0.532 61.333 62.300 -0.724 0.000 0.964 1005 V CB 2.189 33.505 31.823 -0.845 0.000 1.029 1005 V HN 1.051 nan 8.190 nan 0.000 0.427 1006 D N 1.391 121.538 120.400 -0.421 0.000 2.323 1006 D HA 0.294 4.926 4.640 -0.013 0.000 0.242 1006 D C -0.163 175.974 176.300 -0.272 0.000 1.347 1006 D CA -0.335 53.526 54.000 -0.232 0.000 0.988 1006 D CB 1.045 41.760 40.800 -0.141 0.000 1.314 1006 D HN 0.450 nan 8.370 nan 0.000 0.564 1007 Y N 1.749 121.980 120.300 -0.114 0.000 2.569 1007 Y HA -0.012 4.530 4.550 -0.013 0.000 0.293 1007 Y C 2.256 178.141 175.900 -0.025 0.000 1.144 1007 Y CA 0.884 58.888 58.100 -0.160 0.000 1.321 1007 Y CB 0.138 38.471 38.460 -0.212 0.000 0.982 1007 Y HN 0.277 nan 8.280 nan 0.000 0.558 1008 R N 0.031 120.600 120.500 0.115 0.000 2.115 1008 R HA -0.125 4.208 4.340 -0.013 0.000 0.230 1008 R C 1.814 178.149 176.300 0.058 0.000 1.111 1008 R CA 1.258 57.421 56.100 0.106 0.000 0.976 1008 R CB -0.153 30.167 30.300 0.034 0.000 0.870 1008 R HN 0.293 nan 8.270 nan 0.000 0.445 1009 K N 0.472 120.867 120.400 -0.009 0.000 2.439 1009 K HA -0.041 4.271 4.320 -0.013 0.000 0.197 1009 K C 1.040 177.639 176.600 -0.001 0.000 1.041 1009 K CA 0.806 57.076 56.287 -0.028 0.000 0.970 1009 K CB 0.242 32.692 32.500 -0.082 0.000 0.773 1009 K HN 0.084 nan 8.250 nan 0.000 0.479 1010 K N -0.061 120.357 120.400 0.030 0.000 2.440 1010 K HA 0.115 4.428 4.320 -0.013 0.000 0.206 1010 K C 0.395 177.195 176.600 0.333 0.000 1.025 1010 K CA 0.252 56.608 56.287 0.116 0.000 1.135 1010 K CB 1.126 33.614 32.500 -0.021 0.000 0.856 1010 K HN 0.228 nan 8.250 nan 0.000 0.502 1011 G N 1.309 110.261 108.800 0.252 0.000 2.203 1011 G HA2 -0.292 3.660 3.960 -0.013 0.000 0.263 1011 G HA3 -0.292 3.660 3.960 -0.013 0.000 0.263 1011 G C 0.234 175.320 174.900 0.309 0.000 1.012 1011 G CA 0.286 45.528 45.100 0.238 0.000 0.749 1011 G HN 0.370 nan 8.290 nan 0.000 0.512 1012 Y N -0.842 119.534 120.300 0.127 0.000 2.482 1012 Y HA 0.399 4.942 4.550 -0.012 0.000 0.270 1012 Y C 1.397 177.352 175.900 0.092 0.000 1.152 1012 Y CA -0.039 58.122 58.100 0.103 0.000 1.292 1012 Y CB 0.711 39.238 38.460 0.112 0.000 1.070 1012 Y HN 0.205 nan 8.280 nan 0.000 0.528 1013 V N 0.722 120.792 119.914 0.261 0.000 2.540 1013 V HA 0.329 4.442 4.120 -0.013 0.000 0.302 1013 V C 0.250 176.440 176.094 0.160 0.000 1.035 1013 V CA -1.129 61.294 62.300 0.205 0.000 0.873 1013 V CB 1.507 33.479 31.823 0.249 0.000 0.992 1013 V HN 0.200 nan 8.190 nan 0.000 0.428 1014 T N 3.264 117.897 114.554 0.131 0.000 2.816 1014 T HA 0.519 4.862 4.350 -0.013 0.000 0.282 1014 T C -2.265 172.513 174.700 0.130 0.000 0.993 1014 T CA -1.642 60.524 62.100 0.109 0.000 0.994 1014 T CB 1.366 70.283 68.868 0.081 0.000 1.025 1014 T HN 0.531 nan 8.240 nan 0.000 0.529 1015 P HA 0.143 nan 4.420 nan 0.000 0.271 1015 P C -0.095 177.274 177.300 0.116 0.000 1.233 1015 P CA -0.481 62.697 63.100 0.131 0.000 0.789 1015 P CB 0.269 32.030 31.700 0.103 0.000 0.951 1016 V N 2.496 122.486 119.914 0.127 0.000 2.763 1016 V HA 0.006 4.118 4.120 -0.013 0.000 0.306 1016 V C 1.101 177.215 176.094 0.033 0.000 1.059 1016 V CA 0.607 62.942 62.300 0.058 0.000 1.138 1016 V CB -0.361 31.512 31.823 0.084 0.000 0.940 1016 V HN 0.514 nan 8.190 nan 0.000 0.489 1017 K N 2.958 123.340 120.400 -0.030 0.000 2.258 1017 K HA 0.445 4.757 4.320 -0.013 0.000 0.236 1017 K C -0.444 176.031 176.600 -0.208 0.000 1.008 1017 K CA -0.938 55.312 56.287 -0.062 0.000 0.869 1017 K CB 1.192 33.718 32.500 0.044 0.000 1.171 1017 K HN 0.552 nan 8.250 nan 0.000 0.447 1018 N N 2.060 120.634 118.700 -0.211 0.000 2.524 1018 N HA 0.025 4.758 4.740 -0.013 0.000 0.261 1018 N C 0.475 175.801 175.510 -0.308 0.000 0.998 1018 N CA -0.065 52.866 53.050 -0.198 0.000 0.915 1018 N CB 1.165 39.637 38.487 -0.024 0.000 1.187 1018 N HN 0.541 nan 8.380 nan 0.000 0.507 1019 Q N 2.573 122.040 119.800 -0.555 0.000 2.436 1019 Q HA 0.138 4.470 4.340 -0.013 0.000 0.209 1019 Q C 0.938 177.015 176.000 0.128 0.000 0.965 1019 Q CA 0.799 56.356 55.803 -0.411 0.000 0.910 1019 Q CB 0.041 28.482 28.738 -0.495 0.000 0.980 1019 Q HN 0.659 nan 8.270 nan 0.000 0.491 1020 G N 1.546 110.365 108.800 0.031 0.000 2.527 1020 G HA2 -0.373 3.580 3.960 -0.013 0.000 0.268 1020 G HA3 -0.373 3.580 3.960 -0.013 0.000 0.268 1020 G C 0.061 174.946 174.900 -0.025 0.000 1.175 1020 G CA 0.257 45.378 45.100 0.035 0.000 0.962 1020 G HN 0.431 nan 8.290 nan 0.000 0.560 1021 Q N -0.492 119.302 119.800 -0.010 0.000 2.204 1021 Q HA 0.345 4.678 4.340 -0.013 0.000 0.209 1021 Q C 0.633 176.632 176.000 -0.002 0.000 0.861 1021 Q CA 0.175 55.955 55.803 -0.038 0.000 0.971 1021 Q CB 0.696 29.408 28.738 -0.043 0.000 1.095 1021 Q HN 0.638 nan 8.270 nan 0.000 0.486 1022 c N -0.149 118.481 118.600 0.050 0.000 2.319 1022 c HA 0.631 5.194 4.570 -0.013 0.000 0.335 1022 c C 1.391 175.542 174.090 0.102 0.000 1.274 1022 c CA -0.520 55.856 56.329 0.080 0.000 1.806 1022 c CB 0.326 42.906 42.510 0.117 0.000 2.329 1022 c HN 0.590 nan 8.230 nan 0.000 0.524 1023 G N 4.358 113.214 108.800 0.094 0.000 3.284 1023 G HA2 0.229 4.182 3.960 -0.013 0.000 0.251 1023 G HA3 0.229 4.182 3.960 -0.013 0.000 0.251 1023 G C 0.810 175.801 174.900 0.151 0.000 0.913 1023 G CA 0.370 45.542 45.100 0.121 0.000 1.947 1023 G HN 1.166 nan 8.290 nan 0.000 0.635 1024 S N -1.039 114.715 115.700 0.089 0.000 2.573 1024 S HA -0.021 4.442 4.470 -0.013 0.000 0.244 1024 S C 2.122 176.594 174.600 -0.213 0.000 0.984 1024 S CA 0.095 58.194 58.200 -0.169 0.000 1.001 1024 S CB -0.903 62.254 63.200 -0.072 0.000 0.788 1024 S HN 0.721 nan 8.310 nan 0.000 0.456 1025 C N 1.012 120.309 119.300 -0.004 0.000 2.403 1025 C HA -0.105 4.348 4.460 -0.013 0.000 0.277 1025 C C 2.674 177.597 174.990 -0.112 0.000 1.248 1025 C CA 0.657 59.658 59.018 -0.029 0.000 1.762 1025 C CB -2.085 25.626 27.740 -0.048 0.000 2.014 1025 C HN 0.904 nan 8.230 nan 0.000 0.486 1026 W N 2.352 123.596 121.300 -0.094 0.000 2.350 1026 W HA 0.029 4.681 4.660 -0.012 0.000 0.289 1026 W C 2.135 178.551 176.519 -0.171 0.000 1.215 1026 W CA 1.244 58.489 57.345 -0.165 0.000 1.236 1026 W CB -1.321 28.015 29.460 -0.205 0.000 1.130 1026 W HN 0.496 nan 8.180 nan 0.000 0.541 1027 A N 0.906 123.124 122.820 -1.002 0.000 1.897 1027 A HA -0.028 4.284 4.320 -0.013 0.000 0.215 1027 A C 1.844 179.065 177.584 -0.604 0.000 1.181 1027 A CA 1.222 52.647 52.037 -1.019 0.000 0.620 1027 A CB -1.348 16.814 19.000 -1.396 0.000 0.821 1027 A HN 0.192 nan 8.150 nan 0.000 0.443 1028 F N 0.117 119.799 119.950 -0.446 0.000 2.186 1028 F HA -0.116 4.403 4.527 -0.013 0.000 0.299 1028 F C 2.951 178.621 175.800 -0.217 0.000 1.090 1028 F CA 1.478 59.287 58.000 -0.319 0.000 1.307 1028 F CB -0.447 38.357 39.000 -0.326 0.000 1.019 1028 F HN 0.256 nan 8.300 nan 0.000 0.489 1029 S N -0.511 115.160 115.700 -0.048 0.000 2.348 1029 S HA -0.192 4.270 4.470 -0.013 0.000 0.221 1029 S C 2.365 176.972 174.600 0.012 0.000 1.033 1029 S CA 1.877 60.053 58.200 -0.041 0.000 1.010 1029 S CB -0.537 62.620 63.200 -0.071 0.000 0.891 1029 S HN 0.309 nan 8.310 nan 0.000 0.442 1030 S N 0.636 116.304 115.700 -0.055 0.000 2.368 1030 S HA -0.069 4.394 4.470 -0.013 0.000 0.225 1030 S C 1.905 176.579 174.600 0.124 0.000 1.030 1030 S CA 1.359 59.533 58.200 -0.043 0.000 0.999 1030 S CB -0.565 62.446 63.200 -0.315 0.000 0.844 1030 S HN 0.407 nan 8.310 nan 0.000 0.459 1031 V N 1.646 121.541 119.914 -0.032 0.000 2.343 1031 V HA -0.141 3.972 4.120 -0.013 0.000 0.247 1031 V C 2.582 178.696 176.094 0.032 0.000 1.051 1031 V CA 1.919 64.200 62.300 -0.031 0.000 1.036 1031 V CB -1.419 30.294 31.823 -0.183 0.000 0.654 1031 V HN 0.593 nan 8.190 nan 0.000 0.451 1032 G N -0.480 108.342 108.800 0.038 0.000 2.421 1032 G HA2 -0.225 3.728 3.960 -0.013 0.000 0.216 1032 G HA3 -0.225 3.728 3.960 -0.013 0.000 0.216 1032 G C 1.790 176.747 174.900 0.095 0.000 1.171 1032 G CA 1.039 46.177 45.100 0.063 0.000 0.775 1032 G HN 0.603 nan 8.290 nan 0.000 0.543 1033 A N 0.508 123.414 122.820 0.143 0.000 1.902 1033 A HA 0.066 4.378 4.320 -0.013 0.000 0.217 1033 A C 2.461 180.106 177.584 0.102 0.000 1.181 1033 A CA 1.376 53.503 52.037 0.149 0.000 0.623 1033 A CB -0.436 18.721 19.000 0.262 0.000 0.818 1033 A HN 0.359 nan 8.150 nan 0.000 0.443 1034 L N -0.745 120.567 121.223 0.147 0.000 2.046 1034 L HA -0.206 4.126 4.340 -0.013 0.000 0.208 1034 L C 2.592 179.486 176.870 0.040 0.000 1.077 1034 L CA 1.650 56.545 54.840 0.092 0.000 0.747 1034 L CB -0.583 41.562 42.059 0.144 0.000 0.896 1034 L HN 0.475 nan 8.230 nan 0.000 0.432 1035 E N -0.137 120.089 120.200 0.043 0.000 2.160 1035 E HA -0.184 4.159 4.350 -0.013 0.000 0.195 1035 E C 2.194 178.784 176.600 -0.016 0.000 0.991 1035 E CA 1.022 57.431 56.400 0.016 0.000 0.810 1035 E CB -0.291 29.429 29.700 0.033 0.000 0.742 1035 E HN 0.584 nan 8.360 nan 0.000 0.466 1036 G N 0.960 109.769 108.800 0.015 0.000 2.404 1036 G HA2 -0.248 3.704 3.960 -0.013 0.000 0.215 1036 G HA3 -0.248 3.704 3.960 -0.013 0.000 0.215 1036 G C 1.548 176.371 174.900 -0.128 0.000 1.174 1036 G CA 0.303 45.408 45.100 0.010 0.000 0.780 1036 G HN 0.066 nan 8.290 nan 0.000 0.537 1037 Q N -0.167 119.598 119.800 -0.057 0.000 2.079 1037 Q HA -0.005 4.327 4.340 -0.013 0.000 0.200 1037 Q C 2.564 178.500 176.000 -0.106 0.000 0.974 1037 Q CA 0.670 56.434 55.803 -0.066 0.000 0.840 1037 Q CB -0.747 27.978 28.738 -0.022 0.000 0.898 1037 Q HN 0.455 nan 8.270 nan 0.000 0.430 1038 L N 1.466 122.638 121.223 -0.085 0.000 2.042 1038 L HA -0.207 4.125 4.340 -0.013 0.000 0.210 1038 L C 2.244 179.034 176.870 -0.132 0.000 1.076 1038 L CA 1.984 56.778 54.840 -0.077 0.000 0.749 1038 L CB -0.537 41.497 42.059 -0.042 0.000 0.893 1038 L HN 0.036 nan 8.230 nan 0.000 0.432 1039 K N 0.190 120.457 120.400 -0.222 0.000 2.057 1039 K HA -0.229 4.084 4.320 -0.013 0.000 0.207 1039 K C 2.273 178.640 176.600 -0.387 0.000 1.049 1039 K CA 1.959 58.059 56.287 -0.313 0.000 0.931 1039 K CB -0.374 31.857 32.500 -0.448 0.000 0.714 1039 K HN 0.359 nan 8.250 nan 0.000 0.440 1040 K N 0.322 120.413 120.400 -0.515 0.000 2.097 1040 K HA -0.167 4.146 4.320 -0.013 0.000 0.206 1040 K C 2.078 178.614 176.600 -0.108 0.000 1.049 1040 K CA 1.578 57.684 56.287 -0.302 0.000 0.933 1040 K CB -0.065 32.359 32.500 -0.127 0.000 0.717 1040 K HN 0.135 nan 8.250 nan 0.000 0.442 1041 K N -0.389 119.953 120.400 -0.097 0.000 2.137 1041 K HA -0.057 4.255 4.320 -0.013 0.000 0.202 1041 K C 1.708 178.285 176.600 -0.039 0.000 1.052 1041 K CA 1.629 57.889 56.287 -0.046 0.000 0.961 1041 K CB 0.195 32.675 32.500 -0.034 0.000 0.741 1041 K HN 0.287 nan 8.250 nan 0.000 0.452 1042 T N -4.400 110.122 114.554 -0.054 0.000 2.990 1042 T HA 0.241 4.584 4.350 -0.013 0.000 0.250 1042 T C 1.265 175.943 174.700 -0.036 0.000 1.041 1042 T CA 0.543 62.621 62.100 -0.036 0.000 1.010 1042 T CB 0.776 69.626 68.868 -0.029 0.000 1.003 1042 T HN 0.335 nan 8.240 nan 0.000 0.499 1043 G N 1.538 110.302 108.800 -0.061 0.000 2.176 1043 G HA2 -0.220 3.732 3.960 -0.013 0.000 0.253 1043 G HA3 -0.220 3.732 3.960 -0.013 0.000 0.253 1043 G C -0.101 174.774 174.900 -0.042 0.000 0.979 1043 G CA 0.193 45.265 45.100 -0.047 0.000 0.641 1043 G HN 0.696 nan 8.290 nan 0.000 0.530 1044 K N -0.383 119.989 120.400 -0.047 0.000 2.164 1044 K HA 0.728 5.041 4.320 -0.013 0.000 0.258 1044 K C -0.853 175.723 176.600 -0.041 0.000 0.951 1044 K CA -1.005 55.264 56.287 -0.030 0.000 0.844 1044 K CB 2.406 34.897 32.500 -0.016 0.000 1.099 1044 K HN 0.115 nan 8.250 nan 0.000 0.435 1045 L N 4.384 125.595 121.223 -0.019 0.000 2.305 1045 L HA 0.480 4.812 4.340 -0.013 0.000 0.284 1045 L C -1.595 175.280 176.870 0.007 0.000 1.013 1045 L CA -0.260 54.573 54.840 -0.011 0.000 0.819 1045 L CB 0.648 42.714 42.059 0.011 0.000 1.227 1045 L HN 0.531 nan 8.230 nan 0.000 0.417 1046 L N 4.065 125.293 121.223 0.008 0.000 2.409 1046 L HA 0.494 4.827 4.340 -0.013 0.000 0.262 1046 L C -0.288 176.596 176.870 0.023 0.000 0.992 1046 L CA -0.834 54.017 54.840 0.018 0.000 0.817 1046 L CB 2.209 44.278 42.059 0.017 0.000 1.350 1046 L HN 0.546 nan 8.230 nan 0.000 0.411 1047 N N 2.144 120.861 118.700 0.028 0.000 2.431 1047 N HA 0.350 5.083 4.740 -0.013 0.000 0.265 1047 N C -0.855 174.664 175.510 0.015 0.000 1.184 1047 N CA -0.306 52.759 53.050 0.025 0.000 0.943 1047 N CB 0.749 39.257 38.487 0.034 0.000 1.080 1047 N HN 0.299 nan 8.380 nan 0.000 0.477 1048 L N 0.810 122.030 121.223 -0.005 0.000 2.416 1048 L HA 0.306 4.638 4.340 -0.013 0.000 0.262 1048 L C 0.827 177.659 176.870 -0.063 0.000 1.093 1048 L CA -0.658 54.174 54.840 -0.012 0.000 0.801 1048 L CB 1.227 43.282 42.059 -0.006 0.000 1.191 1048 L HN 0.413 nan 8.230 nan 0.000 0.459 1049 S N 2.053 117.716 115.700 -0.061 0.000 2.399 1049 S HA 0.272 4.734 4.470 -0.013 0.000 0.301 1049 S C -1.455 172.978 174.600 -0.278 0.000 1.093 1049 S CA -1.486 56.635 58.200 -0.131 0.000 1.077 1049 S CB 0.717 63.875 63.200 -0.071 0.000 0.980 1049 S HN 0.385 nan 8.310 nan 0.000 0.494 1050 P HA -0.066 nan 4.420 nan 0.000 0.224 1050 P C 1.183 178.198 177.300 -0.475 0.000 1.157 1050 P CA 0.587 63.300 63.100 -0.645 0.000 0.799 1050 P CB 0.276 31.180 31.700 -1.328 0.000 0.809 1051 Q N 1.078 120.711 119.800 -0.279 0.000 2.167 1051 Q HA -0.137 4.196 4.340 -0.013 0.000 0.202 1051 Q C 2.182 177.823 176.000 -0.598 0.000 0.970 1051 Q CA 1.676 57.328 55.803 -0.251 0.000 0.855 1051 Q CB -1.218 27.466 28.738 -0.089 0.000 0.911 1051 Q HN 0.265 nan 8.270 nan 0.000 0.438 1052 N N -1.251 116.914 118.700 -0.892 0.000 2.104 1052 N HA -0.162 4.570 4.740 -0.013 0.000 0.190 1052 N C 1.227 176.481 175.510 -0.427 0.000 1.024 1052 N CA 1.018 53.519 53.050 -0.915 0.000 0.853 1052 N CB 0.050 38.257 38.487 -0.467 0.000 1.008 1052 N HN 0.217 nan 8.380 nan 0.000 0.424 1053 L N 0.726 121.730 121.223 -0.364 0.000 2.044 1053 L HA -0.051 4.281 4.340 -0.013 0.000 0.205 1053 L C 2.467 179.246 176.870 -0.151 0.000 1.075 1053 L CA 0.883 55.545 54.840 -0.295 0.000 0.747 1053 L CB -1.402 40.508 42.059 -0.248 0.000 0.903 1053 L HN 0.111 nan 8.230 nan 0.000 0.435 1054 V N 0.543 120.311 119.914 -0.243 0.000 2.282 1054 V HA -0.299 3.813 4.120 -0.013 0.000 0.249 1054 V C 2.176 178.278 176.094 0.012 0.000 1.057 1054 V CA 2.006 64.274 62.300 -0.053 0.000 1.032 1054 V CB -0.512 31.238 31.823 -0.121 0.000 0.645 1054 V HN 0.418 nan 8.190 nan 0.000 0.447 1055 D N -1.177 119.184 120.400 -0.064 0.000 2.249 1055 D HA -0.045 4.587 4.640 -0.013 0.000 0.205 1055 D C 1.815 178.097 176.300 -0.030 0.000 0.962 1055 D CA 1.281 55.281 54.000 -0.001 0.000 0.860 1055 D CB -0.084 40.773 40.800 0.095 0.000 0.955 1055 D HN 0.512 nan 8.370 nan 0.000 0.505 1056 c N 0.358 118.862 118.600 -0.159 0.000 3.065 1056 c HA 0.214 4.776 4.570 -0.013 0.000 0.285 1056 c C 1.052 174.861 174.090 -0.468 0.000 1.257 1056 c CA -0.440 55.733 56.329 -0.259 0.000 1.691 1056 c CB 0.219 42.573 42.510 -0.259 0.000 2.089 1056 c HN -0.048 nan 8.230 nan 0.000 0.630 1057 V N 3.302 122.949 119.914 -0.444 0.000 2.276 1057 V HA 0.094 4.206 4.120 -0.013 0.000 0.249 1057 V C 1.443 177.437 176.094 -0.168 0.000 1.160 1057 V CA 0.684 62.778 62.300 -0.343 0.000 1.042 1057 V CB -0.043 31.633 31.823 -0.246 0.000 1.224 1057 V HN 0.668 nan 8.190 nan 0.000 0.496 1058 S N 2.369 118.007 115.700 -0.104 0.000 2.474 1058 S HA -0.150 4.312 4.470 -0.013 0.000 0.235 1058 S C 1.396 175.946 174.600 -0.082 0.000 0.997 1058 S CA 0.747 58.908 58.200 -0.065 0.000 0.949 1058 S CB -0.132 63.054 63.200 -0.023 0.000 0.766 1058 S HN 0.694 nan 8.310 nan 0.000 0.517 1059 E N 1.716 121.856 120.200 -0.100 0.000 2.347 1059 E HA 0.176 4.518 4.350 -0.013 0.000 0.196 1059 E C 0.563 177.054 176.600 -0.182 0.000 1.008 1059 E CA 0.360 56.695 56.400 -0.108 0.000 0.852 1059 E CB -0.161 29.484 29.700 -0.091 0.000 0.783 1059 E HN 0.729 nan 8.360 nan 0.000 0.505 1060 N N -0.400 118.136 118.700 -0.273 0.000 2.813 1060 N HA 0.194 4.927 4.740 -0.013 0.000 0.320 1060 N C -0.587 174.769 175.510 -0.257 0.000 1.315 1060 N CA -0.671 52.121 53.050 -0.429 0.000 0.871 1060 N CB 0.995 38.915 38.487 -0.944 0.000 1.241 1060 N HN -0.139 nan 8.380 nan 0.000 0.602 1061 D N 0.146 120.396 120.400 -0.250 0.000 2.593 1061 D HA 0.184 4.817 4.640 -0.013 0.000 0.241 1061 D C 1.080 177.407 176.300 0.045 0.000 1.257 1061 D CA -0.008 53.941 54.000 -0.085 0.000 0.828 1061 D CB 0.329 41.075 40.800 -0.089 0.000 1.049 1061 D HN 0.801 nan 8.370 nan 0.000 0.490 1062 G N 1.240 110.139 108.800 0.165 0.000 2.611 1062 G HA2 -0.420 3.532 3.960 -0.013 0.000 0.301 1062 G HA3 -0.420 3.532 3.960 -0.013 0.000 0.301 1062 G C 1.339 176.434 174.900 0.326 0.000 1.233 1062 G CA 0.449 45.712 45.100 0.272 0.000 0.993 1062 G HN 0.407 nan 8.290 nan 0.000 0.553 1063 c N 1.666 120.370 118.600 0.172 0.000 2.437 1063 c HA 0.316 4.878 4.570 -0.013 0.000 0.283 1063 c C 2.882 177.053 174.090 0.136 0.000 1.424 1063 c CA 1.272 57.688 56.329 0.146 0.000 1.782 1063 c CB -1.365 41.192 42.510 0.078 0.000 1.833 1063 c HN 1.116 nan 8.230 nan 0.000 0.532 1064 G N -0.414 108.450 108.800 0.106 0.000 2.920 1064 G HA2 0.460 4.412 3.960 -0.013 0.000 0.208 1064 G HA3 0.460 4.412 3.960 -0.013 0.000 0.208 1064 G C 0.631 175.548 174.900 0.028 0.000 1.159 1064 G CA 0.945 46.076 45.100 0.051 0.000 0.784 1064 G HN 0.859 nan 8.290 nan 0.000 0.535 1065 G N -2.537 106.312 108.800 0.080 0.000 2.340 1065 G HA2 0.557 4.509 3.960 -0.013 0.000 0.527 1065 G HA3 0.557 4.509 3.960 -0.013 0.000 0.527 1065 G C -0.339 174.297 174.900 -0.440 0.000 1.381 1065 G CA -0.127 44.928 45.100 -0.074 0.000 1.001 1065 G HN 1.636 nan 8.290 nan 0.000 0.626 1066 G N -1.653 106.629 108.800 -0.864 0.000 2.321 1066 G HA2 0.621 4.574 3.960 -0.013 0.000 0.298 1066 G HA3 0.621 4.574 3.960 -0.013 0.000 0.298 1066 G C -1.903 172.232 174.900 -1.275 0.000 1.385 1066 G CA -0.496 43.750 45.100 -1.423 0.000 0.856 1066 G HN 1.272 nan 8.290 nan 0.000 0.584 1067 Y N -0.311 119.539 120.300 -0.751 0.000 2.468 1067 Y HA 0.557 5.099 4.550 -0.013 0.000 0.342 1067 Y C 1.568 177.238 175.900 -0.384 0.000 1.021 1067 Y CA -0.923 56.929 58.100 -0.412 0.000 1.079 1067 Y CB 2.134 40.403 38.460 -0.318 0.000 1.226 1067 Y HN 0.449 nan 8.280 nan 0.000 0.460 1068 M N 0.057 119.587 119.600 -0.116 0.000 2.229 1068 M HA -0.135 4.337 4.480 -0.013 0.000 0.264 1068 M C 2.086 177.955 176.300 -0.718 0.000 1.063 1068 M CA 1.940 57.004 55.300 -0.393 0.000 1.114 1068 M CB -0.851 31.556 32.600 -0.322 0.000 1.387 1068 M HN 0.871 nan 8.290 nan 0.000 0.420 1069 T N -1.680 112.609 114.554 -0.441 0.000 2.720 1069 T HA -0.164 4.179 4.350 -0.013 0.000 0.268 1069 T C 1.650 176.059 174.700 -0.485 0.000 1.037 1069 T CA 1.988 63.710 62.100 -0.630 0.000 1.144 1069 T CB -1.025 67.505 68.868 -0.564 0.000 0.864 1069 T HN 0.520 nan 8.240 nan 0.000 0.444 1070 N N 1.725 120.244 118.700 -0.301 0.000 2.244 1070 N HA 0.085 4.817 4.740 -0.013 0.000 0.183 1070 N C 2.291 177.720 175.510 -0.135 0.000 1.016 1070 N CA 0.786 53.724 53.050 -0.186 0.000 0.866 1070 N CB -0.302 38.061 38.487 -0.206 0.000 0.980 1070 N HN 0.568 nan 8.380 nan 0.000 0.430 1071 A N 1.080 123.764 122.820 -0.226 0.000 1.873 1071 A HA -0.100 4.213 4.320 -0.013 0.000 0.215 1071 A C 1.645 179.228 177.584 -0.001 0.000 1.186 1071 A CA 1.105 53.087 52.037 -0.092 0.000 0.616 1071 A CB -0.753 18.164 19.000 -0.138 0.000 0.823 1071 A HN 0.154 nan 8.150 nan 0.000 0.442 1072 F N 0.144 120.095 119.950 0.001 0.000 2.161 1072 F HA -0.171 4.348 4.527 -0.013 0.000 0.300 1072 F C 2.564 178.404 175.800 0.068 0.000 1.089 1072 F CA 1.337 59.347 58.000 0.016 0.000 1.282 1072 F CB -0.985 37.987 39.000 -0.047 0.000 1.010 1072 F HN 0.370 nan 8.300 nan 0.000 0.485 1073 Q N -0.826 119.112 119.800 0.229 0.000 2.119 1073 Q HA -0.255 4.077 4.340 -0.013 0.000 0.201 1073 Q C 2.288 178.365 176.000 0.129 0.000 0.972 1073 Q CA 1.582 57.505 55.803 0.200 0.000 0.847 1073 Q CB -0.482 28.363 28.738 0.177 0.000 0.903 1073 Q HN 0.538 nan 8.270 nan 0.000 0.433 1074 Y N 0.325 120.635 120.300 0.017 0.000 2.145 1074 Y HA -0.230 4.312 4.550 -0.014 0.000 0.286 1074 Y C 1.931 177.813 175.900 -0.031 0.000 1.145 1074 Y CA 1.657 59.745 58.100 -0.020 0.000 1.148 1074 Y CB -0.475 37.963 38.460 -0.036 0.000 0.981 1074 Y HN -0.075 nan 8.280 nan 0.000 0.507 1075 V N 1.322 121.173 119.914 -0.106 0.000 2.332 1075 V HA -0.372 3.740 4.120 -0.013 0.000 0.248 1075 V C 2.491 178.473 176.094 -0.188 0.000 1.055 1075 V CA 2.376 64.557 62.300 -0.199 0.000 1.038 1075 V CB -0.970 30.888 31.823 0.057 0.000 0.651 1075 V HN 0.587 nan 8.190 nan 0.000 0.450 1076 Q N 0.198 119.960 119.800 -0.064 0.000 1.993 1076 Q HA -0.251 4.081 4.340 -0.013 0.000 0.202 1076 Q C 2.358 178.299 176.000 -0.098 0.000 0.984 1076 Q CA 1.985 57.761 55.803 -0.046 0.000 0.837 1076 Q CB -0.136 28.616 28.738 0.022 0.000 0.902 1076 Q HN 0.572 nan 8.270 nan 0.000 0.423 1077 K N 0.228 120.563 120.400 -0.108 0.000 2.057 1077 K HA -0.163 4.149 4.320 -0.013 0.000 0.207 1077 K C 1.860 178.342 176.600 -0.197 0.000 1.049 1077 K CA 1.426 57.645 56.287 -0.114 0.000 0.931 1077 K CB -0.169 32.291 32.500 -0.067 0.000 0.714 1077 K HN 0.216 nan 8.250 nan 0.000 0.440 1078 N N 0.817 119.277 118.700 -0.400 0.000 2.512 1078 N HA -0.096 4.636 4.740 -0.013 0.000 0.183 1078 N C -0.531 174.774 175.510 -0.341 0.000 1.073 1078 N CA 0.434 53.172 53.050 -0.520 0.000 0.911 1078 N CB 0.200 37.981 38.487 -1.178 0.000 0.964 1078 N HN 0.052 nan 8.380 nan 0.000 0.447 1079 R N -1.528 118.832 120.500 -0.233 0.000 3.656 1079 R HA -0.125 4.208 4.340 -0.013 0.000 0.297 1079 R C -0.078 176.175 176.300 -0.079 0.000 1.166 1079 R CA 0.559 56.591 56.100 -0.113 0.000 0.799 1079 R CB -2.179 28.090 30.300 -0.050 0.000 1.285 1079 R HN 0.467 nan 8.270 nan 0.000 0.477 1080 G N -0.318 108.391 108.800 -0.152 0.000 2.333 1080 G HA2 0.299 4.251 3.960 -0.013 0.000 0.330 1080 G HA3 0.299 4.251 3.960 -0.013 0.000 0.330 1080 G C -1.358 173.495 174.900 -0.078 0.000 1.465 1080 G CA -0.428 44.651 45.100 -0.035 0.000 0.996 1080 G HN 0.148 nan 8.290 nan 0.000 0.655 1081 I N 0.243 120.882 120.570 0.115 0.000 2.686 1081 I HA 0.464 4.626 4.170 -0.013 0.000 0.295 1081 I C -1.001 175.289 176.117 0.288 0.000 1.114 1081 I CA -1.054 60.367 61.300 0.201 0.000 1.038 1081 I CB 1.961 40.035 38.000 0.124 0.000 1.238 1081 I HN 0.553 nan 8.210 nan 0.000 0.420 1082 D N 4.349 124.967 120.400 0.363 0.000 2.358 1082 D HA 0.210 4.843 4.640 -0.013 0.000 0.244 1082 D C -0.032 176.353 176.300 0.142 0.000 1.163 1082 D CA 0.057 54.203 54.000 0.243 0.000 0.945 1082 D CB 1.485 42.458 40.800 0.288 0.000 1.152 1082 D HN 0.591 nan 8.370 nan 0.000 0.451 1083 S N -0.147 115.617 115.700 0.108 0.000 2.603 1083 S HA 0.036 4.498 4.470 -0.013 0.000 0.268 1083 S C 1.095 175.745 174.600 0.084 0.000 1.317 1083 S CA -0.531 57.713 58.200 0.074 0.000 1.012 1083 S CB 1.764 64.999 63.200 0.058 0.000 0.926 1083 S HN 0.460 nan 8.310 nan 0.000 0.539 1084 E N 1.018 121.252 120.200 0.057 0.000 2.118 1084 E HA -0.199 4.144 4.350 -0.013 0.000 0.195 1084 E C 1.039 177.696 176.600 0.095 0.000 0.992 1084 E CA 1.972 58.411 56.400 0.066 0.000 0.804 1084 E CB -0.459 29.268 29.700 0.044 0.000 0.741 1084 E HN 0.720 nan 8.360 nan 0.000 0.458 1085 D N -0.154 120.291 120.400 0.075 0.000 2.178 1085 D HA -0.083 4.549 4.640 -0.013 0.000 0.202 1085 D C 1.599 177.940 176.300 0.067 0.000 0.974 1085 D CA 1.482 55.522 54.000 0.066 0.000 0.841 1085 D CB -0.257 40.571 40.800 0.047 0.000 0.953 1085 D HN 0.372 nan 8.370 nan 0.000 0.478 1086 A N -0.891 121.976 122.820 0.079 0.000 2.123 1086 A HA -0.079 4.233 4.320 -0.013 0.000 0.214 1086 A C 0.384 178.033 177.584 0.109 0.000 1.152 1086 A CA 0.495 52.571 52.037 0.064 0.000 0.728 1086 A CB 0.026 19.056 19.000 0.051 0.000 0.814 1086 A HN 0.217 nan 8.150 nan 0.000 0.464 1087 Y N -0.375 119.936 120.300 0.019 0.000 2.542 1087 Y HA 0.353 4.901 4.550 -0.004 0.000 0.316 1087 Y C -3.070 172.852 175.900 0.037 0.000 1.107 1087 Y CA -3.436 54.681 58.100 0.027 0.000 1.233 1087 Y CB 0.524 39.014 38.460 0.049 0.000 1.111 1087 Y HN 0.029 nan 8.280 nan 0.000 0.613 1088 P HA -0.092 nan 4.420 nan 0.000 0.269 1088 P C -0.926 176.508 177.300 0.225 0.000 1.205 1088 P CA 0.548 63.763 63.100 0.192 0.000 0.780 1088 P CB 0.516 32.290 31.700 0.122 0.000 0.858 1089 Y N 2.162 122.503 120.300 0.068 0.000 2.316 1089 Y HA 0.298 4.841 4.550 -0.013 0.000 0.331 1089 Y C 1.085 177.028 175.900 0.071 0.000 1.083 1089 Y CA -0.007 58.123 58.100 0.051 0.000 1.206 1089 Y CB 0.634 39.135 38.460 0.069 0.000 1.195 1089 Y HN 0.169 nan 8.280 nan 0.000 0.497 1090 V N 1.512 121.062 119.914 -0.607 0.000 3.473 1090 V HA 0.410 4.522 4.120 -0.013 0.000 0.253 1090 V C 1.009 176.709 176.094 -0.657 0.000 1.340 1090 V CA 0.267 62.309 62.300 -0.431 0.000 1.103 1090 V CB -0.063 31.643 31.823 -0.196 0.000 0.881 1090 V HN 1.303 nan 8.190 nan 0.000 0.451 1091 G N 0.790 108.920 108.800 -1.117 0.000 2.289 1091 G HA2 -0.255 3.697 3.960 -0.013 0.000 0.280 1091 G HA3 -0.255 3.697 3.960 -0.013 0.000 0.280 1091 G C -0.213 174.549 174.900 -0.231 0.000 1.089 1091 G CA 0.870 45.580 45.100 -0.650 0.000 0.939 1091 G HN 1.011 nan 8.290 nan 0.000 0.499 1092 Q N -0.800 118.887 119.800 -0.190 0.000 2.418 1092 Q HA 0.415 4.748 4.340 -0.013 0.000 0.282 1092 Q C -0.749 175.221 176.000 -0.050 0.000 1.044 1092 Q CA -0.951 54.800 55.803 -0.087 0.000 0.813 1092 Q CB 1.267 29.957 28.738 -0.080 0.000 1.428 1092 Q HN 0.227 nan 8.270 nan 0.000 0.402 1093 E N 2.455 122.644 120.200 -0.018 0.000 2.324 1093 E HA 0.153 4.495 4.350 -0.013 0.000 0.271 1093 E C -0.943 175.660 176.600 0.006 0.000 1.028 1093 E CA 0.509 56.910 56.400 0.002 0.000 0.890 1093 E CB 0.897 30.603 29.700 0.010 0.000 1.004 1093 E HN 0.480 nan 8.360 nan 0.000 0.431 1094 E N 0.446 120.660 120.200 0.024 0.000 2.392 1094 E HA 0.219 4.561 4.350 -0.013 0.000 0.279 1094 E C -0.841 175.791 176.600 0.054 0.000 0.964 1094 E CA -0.778 55.643 56.400 0.034 0.000 0.777 1094 E CB 1.340 31.068 29.700 0.047 0.000 1.249 1094 E HN 0.470 nan 8.360 nan 0.000 0.449 1095 S N -0.119 115.609 115.700 0.047 0.000 2.576 1095 S HA 0.042 4.505 4.470 -0.013 0.000 0.272 1095 S C 0.571 175.229 174.600 0.098 0.000 1.352 1095 S CA -0.889 57.344 58.200 0.056 0.000 1.021 1095 S CB 0.777 64.001 63.200 0.040 0.000 0.887 1095 S HN 0.695 nan 8.310 nan 0.000 0.542 1096 c N 3.871 122.539 118.600 0.113 0.000 2.634 1096 c HA 0.351 4.914 4.570 -0.013 0.000 0.418 1096 c C 0.855 175.058 174.090 0.189 0.000 1.373 1096 c CA -0.267 56.175 56.329 0.188 0.000 1.756 1096 c CB -1.719 40.891 42.510 0.167 0.000 2.589 1096 c HN 0.918 nan 8.230 nan 0.000 0.602 1097 M N 6.040 125.789 119.600 0.249 0.000 2.705 1097 M HA 0.149 4.622 4.480 -0.013 0.000 0.387 1097 M C -0.294 176.030 176.300 0.040 0.000 1.204 1097 M CA -0.388 54.921 55.300 0.015 0.000 0.905 1097 M CB -0.034 32.409 32.600 -0.262 0.000 1.394 1097 M HN 0.805 nan 8.290 nan 0.000 0.515 1098 Y N 2.326 122.782 120.300 0.260 0.000 2.811 1098 Y HA 0.023 4.570 4.550 -0.006 0.000 0.334 1098 Y C -0.095 175.878 175.900 0.122 0.000 1.247 1098 Y CA 0.802 59.080 58.100 0.296 0.000 1.526 1098 Y CB 0.348 38.989 38.460 0.303 0.000 1.284 1098 Y HN 0.216 nan 8.280 nan 0.000 0.586 1099 N N 8.110 126.355 118.700 -0.758 0.000 2.504 1099 N HA 0.271 5.003 4.740 -0.013 0.000 0.280 1099 N C -2.257 172.770 175.510 -0.805 0.000 1.052 1099 N CA -2.183 50.510 53.050 -0.596 0.000 0.887 1099 N CB 2.007 40.318 38.487 -0.293 0.000 1.323 1099 N HN 0.356 nan 8.380 nan 0.000 0.509 1100 P HA -0.171 nan 4.420 nan 0.000 0.218 1100 P C 1.077 178.293 177.300 -0.139 0.000 1.146 1100 P CA 1.544 64.480 63.100 -0.274 0.000 0.813 1100 P CB -0.016 31.668 31.700 -0.027 0.000 0.778 1101 T N -3.514 110.957 114.554 -0.138 0.000 2.929 1101 T HA -0.024 4.318 4.350 -0.013 0.000 0.271 1101 T C 2.011 176.674 174.700 -0.060 0.000 1.085 1101 T CA 1.357 63.412 62.100 -0.075 0.000 1.125 1101 T CB -1.327 67.501 68.868 -0.066 0.000 0.874 1101 T HN 0.166 nan 8.240 nan 0.000 0.494 1102 G N 0.548 109.293 108.800 -0.091 0.000 3.189 1102 G HA2 0.171 4.124 3.960 -0.013 0.000 0.225 1102 G HA3 0.171 4.124 3.960 -0.013 0.000 0.225 1102 G C 0.298 175.206 174.900 0.014 0.000 1.159 1102 G CA -0.657 44.422 45.100 -0.035 0.000 0.763 1102 G HN 0.594 nan 8.290 nan 0.000 0.549 1103 K N 0.649 121.061 120.400 0.020 0.000 2.511 1103 K HA 0.279 4.592 4.320 -0.013 0.000 0.280 1103 K C 0.898 177.543 176.600 0.074 0.000 1.008 1103 K CA 0.554 56.903 56.287 0.102 0.000 1.050 1103 K CB 0.580 33.153 32.500 0.122 0.000 0.889 1103 K HN 0.029 nan 8.250 nan 0.000 0.484 1104 A N 3.096 125.967 122.820 0.085 0.000 2.600 1104 A HA 0.489 4.801 4.320 -0.013 0.000 0.252 1104 A C -0.449 177.163 177.584 0.047 0.000 1.200 1104 A CA 0.406 52.477 52.037 0.055 0.000 0.981 1104 A CB 0.630 19.660 19.000 0.051 0.000 1.207 1104 A HN 0.746 nan 8.150 nan 0.000 0.577 1105 A N -0.408 122.447 122.820 0.058 0.000 2.594 1105 A HA 0.642 4.954 4.320 -0.013 0.000 0.296 1105 A C -0.928 176.682 177.584 0.043 0.000 1.056 1105 A CA -0.427 51.635 52.037 0.042 0.000 0.693 1105 A CB 0.898 19.921 19.000 0.039 0.000 1.278 1105 A HN 0.200 nan 8.150 nan 0.000 0.408 1106 K N -0.324 120.092 120.400 0.025 0.000 2.346 1106 K HA 0.798 5.111 4.320 -0.013 0.000 0.238 1106 K C -1.376 175.232 176.600 0.013 0.000 1.039 1106 K CA -0.547 55.748 56.287 0.012 0.000 0.861 1106 K CB 2.149 34.652 32.500 0.006 0.000 1.278 1106 K HN 1.110 nan 8.250 nan 0.000 0.460 1107 C N 1.160 120.464 119.300 0.006 0.000 2.686 1107 C HA 0.525 4.978 4.460 -0.013 0.000 0.318 1107 C C 0.102 175.094 174.990 0.004 0.000 1.160 1107 C CA -0.583 58.444 59.018 0.015 0.000 1.396 1107 C CB 1.022 28.799 27.740 0.060 0.000 1.924 1107 C HN 1.027 nan 8.230 nan 0.000 0.471 1108 R N 2.885 123.381 120.500 -0.006 0.000 2.427 1108 R HA 0.447 4.780 4.340 -0.013 0.000 0.262 1108 R C 0.965 177.249 176.300 -0.026 0.000 0.943 1108 R CA 0.695 56.785 56.100 -0.017 0.000 1.081 1108 R CB 0.507 30.794 30.300 -0.022 0.000 1.166 1108 R HN 1.141 nan 8.270 nan 0.000 0.534 1109 G N 0.722 109.523 108.800 0.002 0.000 2.280 1109 G HA2 -0.127 3.825 3.960 -0.013 0.000 0.277 1109 G HA3 -0.127 3.825 3.960 -0.013 0.000 0.277 1109 G C -1.654 173.257 174.900 0.019 0.000 1.288 1109 G CA -0.565 44.537 45.100 0.005 0.000 1.075 1109 G HN 0.215 nan 8.290 nan 0.000 0.480 1110 Y N -1.573 118.619 120.300 -0.180 0.000 2.656 1110 Y HA 0.881 5.424 4.550 -0.013 0.000 0.334 1110 Y C -0.657 175.012 175.900 -0.384 0.000 1.179 1110 Y CA -1.496 56.400 58.100 -0.340 0.000 1.050 1110 Y CB 0.891 39.227 38.460 -0.206 0.000 1.308 1110 Y HN 0.792 nan 8.280 nan 0.000 0.456 1111 R N 1.142 121.317 120.500 -0.542 0.000 2.807 1111 R HA 0.543 4.876 4.340 -0.013 0.000 0.276 1111 R C -1.468 174.652 176.300 -0.299 0.000 0.979 1111 R CA -1.080 54.696 56.100 -0.541 0.000 0.928 1111 R CB 2.743 32.591 30.300 -0.754 0.000 1.191 1111 R HN 0.783 nan 8.270 nan 0.000 0.471 1112 E N 2.152 122.311 120.200 -0.069 0.000 2.212 1112 E HA 0.335 4.678 4.350 -0.013 0.000 0.268 1112 E C -0.685 175.965 176.600 0.084 0.000 0.902 1112 E CA -0.774 55.660 56.400 0.057 0.000 0.779 1112 E CB 2.660 32.413 29.700 0.087 0.000 1.172 1112 E HN 0.424 nan 8.360 nan 0.000 0.409 1113 I N 0.882 121.526 120.570 0.125 0.000 2.499 1113 I HA 0.365 4.527 4.170 -0.013 0.000 0.296 1113 I C -2.353 173.805 176.117 0.068 0.000 0.992 1113 I CA -2.293 59.078 61.300 0.119 0.000 1.297 1113 I CB 1.056 39.132 38.000 0.126 0.000 1.410 1113 I HN 0.259 nan 8.210 nan 0.000 0.507 1114 P HA -0.090 nan 4.420 nan 0.000 0.258 1114 P C -0.828 176.492 177.300 0.033 0.000 1.172 1114 P CA 0.298 63.421 63.100 0.039 0.000 0.762 1114 P CB 0.240 31.964 31.700 0.039 0.000 0.764 1115 E N 3.269 123.483 120.200 0.024 0.000 2.652 1115 E HA 0.033 4.376 4.350 -0.013 0.000 0.255 1115 E C 1.174 177.788 176.600 0.024 0.000 0.952 1115 E CA 0.823 57.234 56.400 0.019 0.000 0.947 1115 E CB -0.558 29.149 29.700 0.012 0.000 0.912 1115 E HN 0.780 nan 8.360 nan 0.000 0.489 1116 G N 4.241 113.055 108.800 0.024 0.000 2.155 1116 G HA2 -0.314 3.638 3.960 -0.013 0.000 0.257 1116 G HA3 -0.314 3.638 3.960 -0.013 0.000 0.257 1116 G C 0.164 175.093 174.900 0.049 0.000 0.983 1116 G CA 0.345 45.466 45.100 0.036 0.000 0.676 1116 G HN 0.629 nan 8.290 nan 0.000 0.528 1117 N N 0.883 119.612 118.700 0.048 0.000 2.558 1117 N HA 0.282 5.015 4.740 -0.013 0.000 0.233 1117 N C 1.286 176.849 175.510 0.088 0.000 1.038 1117 N CA -0.058 53.029 53.050 0.061 0.000 0.934 1117 N CB 0.401 38.919 38.487 0.051 0.000 1.175 1117 N HN 0.543 nan 8.380 nan 0.000 0.512 1118 E N 2.004 122.285 120.200 0.135 0.000 2.204 1118 E HA -0.172 4.170 4.350 -0.013 0.000 0.194 1118 E C 1.824 178.571 176.600 0.244 0.000 0.989 1118 E CA 1.071 57.631 56.400 0.267 0.000 0.824 1118 E CB 0.214 30.135 29.700 0.368 0.000 0.756 1118 E HN 0.659 nan 8.360 nan 0.000 0.477 1119 K N 1.075 121.546 120.400 0.118 0.000 2.097 1119 K HA 0.059 4.371 4.320 -0.013 0.000 0.205 1119 K C 2.099 178.738 176.600 0.066 0.000 1.050 1119 K CA 1.230 57.551 56.287 0.057 0.000 0.938 1119 K CB -0.826 31.689 32.500 0.026 0.000 0.718 1119 K HN 0.187 nan 8.250 nan 0.000 0.442 1120 A N 0.478 123.344 122.820 0.076 0.000 1.930 1120 A HA 0.120 4.432 4.320 -0.013 0.000 0.217 1120 A C 2.363 180.001 177.584 0.089 0.000 1.175 1120 A CA 1.556 53.636 52.037 0.072 0.000 0.627 1120 A CB -0.356 18.685 19.000 0.068 0.000 0.815 1120 A HN 0.481 nan 8.150 nan 0.000 0.443 1121 L N 0.233 121.521 121.223 0.108 0.000 2.046 1121 L HA -0.144 4.189 4.340 -0.013 0.000 0.208 1121 L C 2.291 179.290 176.870 0.216 0.000 1.077 1121 L CA 2.633 57.521 54.840 0.080 0.000 0.747 1121 L CB -0.608 41.385 42.059 -0.110 0.000 0.896 1121 L HN 0.490 nan 8.230 nan 0.000 0.432 1122 K N -0.600 120.001 120.400 0.335 0.000 2.009 1122 K HA -0.222 4.090 4.320 -0.013 0.000 0.210 1122 K C 2.264 178.912 176.600 0.081 0.000 1.049 1122 K CA 1.803 58.152 56.287 0.104 0.000 0.929 1122 K CB -0.191 32.150 32.500 -0.266 0.000 0.714 1122 K HN 0.297 nan 8.250 nan 0.000 0.440 1123 R N 0.025 120.556 120.500 0.053 0.000 2.091 1123 R HA -0.137 4.195 4.340 -0.013 0.000 0.238 1123 R C 2.459 178.793 176.300 0.057 0.000 1.136 1123 R CA 1.284 57.419 56.100 0.059 0.000 0.959 1123 R CB -0.438 29.884 30.300 0.037 0.000 0.856 1123 R HN 0.318 nan 8.270 nan 0.000 0.437 1124 A N 0.804 123.643 122.820 0.032 0.000 1.858 1124 A HA -0.129 4.183 4.320 -0.013 0.000 0.216 1124 A C 2.409 179.933 177.584 -0.101 0.000 1.190 1124 A CA 1.520 53.498 52.037 -0.098 0.000 0.617 1124 A CB -0.690 18.259 19.000 -0.085 0.000 0.827 1124 A HN 0.114 nan 8.150 nan 0.000 0.443 1125 V N -0.050 119.911 119.914 0.080 0.000 2.287 1125 V HA -0.288 3.824 4.120 -0.013 0.000 0.248 1125 V C 3.079 179.350 176.094 0.296 0.000 1.053 1125 V CA 2.122 64.539 62.300 0.196 0.000 1.027 1125 V CB -1.283 30.804 31.823 0.440 0.000 0.646 1125 V HN 0.634 nan 8.190 nan 0.000 0.447 1126 A N -0.371 122.658 122.820 0.348 0.000 1.940 1126 A HA -0.262 4.050 4.320 -0.013 0.000 0.219 1126 A C 2.426 180.124 177.584 0.190 0.000 1.176 1126 A CA 2.202 54.409 52.037 0.284 0.000 0.631 1126 A CB -0.496 18.677 19.000 0.289 0.000 0.814 1126 A HN 0.522 nan 8.150 nan 0.000 0.446 1127 R N -0.920 119.637 120.500 0.095 0.000 2.090 1127 R HA 0.043 4.376 4.340 -0.013 0.000 0.219 1127 R C 1.715 178.000 176.300 -0.024 0.000 1.100 1127 R CA 1.411 57.531 56.100 0.034 0.000 0.991 1127 R CB -0.039 30.257 30.300 -0.008 0.000 0.893 1127 R HN 0.306 nan 8.270 nan 0.000 0.443 1128 V N -0.316 119.500 119.914 -0.163 0.000 2.492 1128 V HA 0.297 4.409 4.120 -0.013 0.000 0.241 1128 V C 1.235 177.136 176.094 -0.322 0.000 1.041 1128 V CA 1.168 63.303 62.300 -0.275 0.000 1.057 1128 V CB 0.160 31.587 31.823 -0.660 0.000 0.711 1128 V HN 0.721 nan 8.190 nan 0.000 0.468 1129 G N -0.449 108.051 108.800 -0.500 0.000 2.280 1129 G HA2 0.001 3.953 3.960 -0.013 0.000 0.277 1129 G HA3 0.001 3.953 3.960 -0.013 0.000 0.277 1129 G C -3.177 171.427 174.900 -0.495 0.000 1.288 1129 G CA -0.709 43.684 45.100 -1.178 0.000 1.075 1129 G HN 0.160 nan 8.290 nan 0.000 0.480 1130 P HA 0.388 nan 4.420 nan 0.000 0.262 1130 P C -0.306 177.000 177.300 0.009 0.000 1.182 1130 P CA 0.043 63.129 63.100 -0.023 0.000 0.761 1130 P CB 1.014 32.746 31.700 0.053 0.000 0.795 1131 V N 3.901 123.847 119.914 0.054 0.000 2.487 1131 V HA 0.205 4.317 4.120 -0.013 0.000 0.298 1131 V C 0.188 176.338 176.094 0.093 0.000 1.028 1131 V CA -0.456 61.897 62.300 0.088 0.000 0.860 1131 V CB 1.972 33.830 31.823 0.058 0.000 0.991 1131 V HN 0.426 nan 8.190 nan 0.000 0.427 1132 S N 3.769 119.565 115.700 0.160 0.000 2.533 1132 S HA 0.501 4.963 4.470 -0.013 0.000 0.282 1132 S C -0.122 174.511 174.600 0.055 0.000 1.304 1132 S CA -0.316 57.960 58.200 0.126 0.000 1.063 1132 S CB 0.970 64.314 63.200 0.239 0.000 0.881 1132 S HN 0.933 nan 8.310 nan 0.000 0.493 1133 V N -0.170 119.731 119.914 -0.022 0.000 3.114 1133 V HA 1.018 5.130 4.120 -0.013 0.000 0.308 1133 V C -0.555 175.485 176.094 -0.089 0.000 1.168 1133 V CA -1.249 61.013 62.300 -0.064 0.000 1.015 1133 V CB 1.570 33.312 31.823 -0.134 0.000 1.050 1133 V HN 0.908 nan 8.190 nan 0.000 0.433 1134 A N 3.381 126.157 122.820 -0.073 0.000 2.355 1134 A HA 1.027 5.340 4.320 -0.013 0.000 0.324 1134 A C -0.465 177.075 177.584 -0.073 0.000 1.117 1134 A CA -0.497 51.494 52.037 -0.077 0.000 0.785 1134 A CB 1.297 20.283 19.000 -0.024 0.000 1.254 1134 A HN 2.021 nan 8.150 nan 0.000 0.453 1135 I N -2.065 118.455 120.570 -0.084 0.000 3.279 1135 I HA 0.624 4.786 4.170 -0.013 0.000 0.315 1135 I C -1.455 174.613 176.117 -0.083 0.000 1.225 1135 I CA -0.975 60.282 61.300 -0.072 0.000 0.947 1135 I CB 2.218 40.163 38.000 -0.091 0.000 1.293 1135 I HN 0.466 nan 8.210 nan 0.000 0.468 1136 D N 2.267 122.621 120.400 -0.077 0.000 2.396 1136 D HA 0.610 5.242 4.640 -0.013 0.000 0.225 1136 D C 0.069 176.243 176.300 -0.210 0.000 1.121 1136 D CA -0.317 53.633 54.000 -0.082 0.000 0.853 1136 D CB 1.620 42.410 40.800 -0.016 0.000 1.043 1136 D HN 0.763 nan 8.370 nan 0.000 0.500 1137 A N 2.938 125.551 122.820 -0.344 0.000 2.574 1137 A HA 0.169 4.481 4.320 -0.013 0.000 0.283 1137 A C 1.516 178.925 177.584 -0.293 0.000 1.270 1137 A CA 0.138 51.716 52.037 -0.766 0.000 0.945 1137 A CB -0.241 18.027 19.000 -1.220 0.000 1.127 1137 A HN 0.484 nan 8.150 nan 0.000 0.522 1138 S N -0.601 115.039 115.700 -0.100 0.000 2.496 1138 S HA 0.148 4.610 4.470 -0.013 0.000 0.224 1138 S C 0.483 175.133 174.600 0.084 0.000 0.996 1138 S CA 0.020 58.223 58.200 0.004 0.000 0.927 1138 S CB -0.610 62.593 63.200 0.006 0.000 0.774 1138 S HN 0.241 nan 8.310 nan 0.000 0.524 1139 L N 2.442 123.747 121.223 0.136 0.000 2.456 1139 L HA 0.257 4.589 4.340 -0.013 0.000 0.272 1139 L C 1.789 178.833 176.870 0.289 0.000 1.189 1139 L CA 0.426 55.398 54.840 0.218 0.000 0.846 1139 L CB -0.085 42.148 42.059 0.290 0.000 1.111 1139 L HN 0.085 nan 8.230 nan 0.000 0.475 1140 T N -0.250 114.470 114.554 0.276 0.000 2.788 1140 T HA -0.172 4.170 4.350 -0.013 0.000 0.268 1140 T C 1.886 176.857 174.700 0.452 0.000 1.044 1140 T CA 1.666 63.979 62.100 0.355 0.000 1.139 1140 T CB -0.115 68.945 68.868 0.321 0.000 0.867 1140 T HN 0.865 nan 8.240 nan 0.000 0.454 1141 S N 1.192 117.142 115.700 0.418 0.000 2.400 1141 S HA -0.127 4.335 4.470 -0.013 0.000 0.232 1141 S C 1.810 176.679 174.600 0.448 0.000 1.025 1141 S CA 0.857 59.340 58.200 0.472 0.000 0.993 1141 S CB -0.861 62.647 63.200 0.513 0.000 0.808 1141 S HN 0.512 nan 8.310 nan 0.000 0.478 1142 F N 2.473 122.542 119.950 0.198 0.000 2.163 1142 F HA 0.054 4.573 4.527 -0.013 0.000 0.297 1142 F C 2.663 178.602 175.800 0.232 0.000 1.094 1142 F CA 1.555 59.486 58.000 -0.114 0.000 1.290 1142 F CB -0.646 38.272 39.000 -0.137 0.000 1.017 1142 F HN 0.203 nan 8.300 nan 0.000 0.483 1143 Q N 0.324 120.388 119.800 0.440 0.000 2.135 1143 Q HA -0.187 4.146 4.340 -0.013 0.000 0.204 1143 Q C 0.861 176.735 176.000 -0.211 0.000 0.981 1143 Q CA 1.922 57.850 55.803 0.207 0.000 0.856 1143 Q CB -0.608 28.002 28.738 -0.212 0.000 0.902 1143 Q HN 0.493 nan 8.270 nan 0.000 0.425 1144 F N -0.579 119.481 119.950 0.184 0.000 2.850 1144 F HA 0.217 4.736 4.527 -0.012 0.000 0.306 1144 F C -0.380 175.367 175.800 -0.089 0.000 1.162 1144 F CA -1.023 56.992 58.000 0.026 0.000 1.327 1144 F CB -0.171 38.854 39.000 0.042 0.000 0.953 1144 F HN -0.046 nan 8.300 nan 0.000 0.507 1145 Y N 0.259 120.406 120.300 -0.254 0.000 2.610 1145 Y HA 0.134 4.676 4.550 -0.013 0.000 0.332 1145 Y C 1.010 176.677 175.900 -0.387 0.000 1.201 1145 Y CA 0.350 58.251 58.100 -0.331 0.000 1.465 1145 Y CB 0.945 39.046 38.460 -0.599 0.000 1.283 1145 Y HN 0.109 nan 8.280 nan 0.000 0.563 1146 S N 3.468 118.558 115.700 -1.017 0.000 2.891 1146 S HA 0.206 4.668 4.470 -0.013 0.000 0.247 1146 S C -0.686 173.339 174.600 -0.959 0.000 1.063 1146 S CA 0.385 58.130 58.200 -0.758 0.000 0.857 1146 S CB 0.339 63.308 63.200 -0.385 0.000 0.800 1146 S HN 0.704 nan 8.310 nan 0.000 0.540 1147 K N -0.498 119.264 120.400 -1.065 0.000 2.614 1147 K HA 0.652 4.964 4.320 -0.013 0.000 0.293 1147 K C -0.062 176.369 176.600 -0.281 0.000 1.045 1147 K CA -0.150 55.796 56.287 -0.570 0.000 0.880 1147 K CB 0.222 32.571 32.500 -0.252 0.000 1.552 1147 K HN 0.408 nan 8.250 nan 0.000 0.404 1148 G N -0.791 108.011 108.800 0.003 0.000 2.698 1148 G HA2 -0.062 3.890 3.960 -0.013 0.000 0.225 1148 G HA3 -0.062 3.890 3.960 -0.013 0.000 0.225 1148 G C -1.236 173.820 174.900 0.260 0.000 1.345 1148 G CA -0.558 44.604 45.100 0.103 0.000 0.871 1148 G HN 0.980 nan 8.290 nan 0.000 0.540 1149 V N 1.115 121.161 119.914 0.220 0.000 2.368 1149 V HA 0.403 4.516 4.120 -0.013 0.000 0.266 1149 V C 0.341 176.642 176.094 0.345 0.000 1.045 1149 V CA -0.318 62.135 62.300 0.255 0.000 0.899 1149 V CB 0.915 32.861 31.823 0.204 0.000 1.006 1149 V HN 0.826 nan 8.190 nan 0.000 0.470 1150 Y N 6.745 127.209 120.300 0.273 0.000 2.496 1150 Y HA 0.375 4.918 4.550 -0.012 0.000 0.334 1150 Y C -0.732 175.366 175.900 0.330 0.000 1.080 1150 Y CA -0.219 58.053 58.100 0.287 0.000 1.355 1150 Y CB 0.188 38.750 38.460 0.169 0.000 1.193 1150 Y HN 0.628 nan 8.280 nan 0.000 0.523 1151 Y N 6.247 126.278 120.300 -0.448 0.000 2.401 1151 Y HA 0.400 4.942 4.550 -0.013 0.000 0.330 1151 Y C -1.959 173.677 175.900 -0.439 0.000 1.071 1151 Y CA -1.350 56.528 58.100 -0.371 0.000 1.049 1151 Y CB 1.276 39.677 38.460 -0.099 0.000 1.239 1151 Y HN 0.689 nan 8.280 nan 0.000 0.437 1152 D N 4.790 124.503 120.400 -1.145 0.000 2.855 1152 D HA 0.149 4.782 4.640 -0.013 0.000 0.241 1152 D C 0.210 176.064 176.300 -0.743 0.000 1.277 1152 D CA -0.286 53.257 54.000 -0.762 0.000 0.918 1152 D CB 1.539 42.106 40.800 -0.388 0.000 1.462 1152 D HN 0.886 nan 8.370 nan 0.000 0.559 1153 E N 0.908 120.754 120.200 -0.590 0.000 2.463 1153 E HA -0.071 4.271 4.350 -0.013 0.000 0.201 1153 E C 0.808 177.326 176.600 -0.137 0.000 1.045 1153 E CA 0.685 56.908 56.400 -0.296 0.000 0.872 1153 E CB 0.154 29.792 29.700 -0.102 0.000 0.797 1153 E HN 0.054 nan 8.360 nan 0.000 0.538 1154 S N -0.042 115.585 115.700 -0.122 0.000 2.501 1154 S HA 0.040 4.502 4.470 -0.013 0.000 0.220 1154 S C 0.744 175.339 174.600 -0.009 0.000 0.997 1154 S CA -0.321 57.858 58.200 -0.036 0.000 0.919 1154 S CB 0.003 63.202 63.200 -0.002 0.000 0.778 1154 S HN 0.410 nan 8.310 nan 0.000 0.523 1155 c N 3.586 122.171 118.600 -0.024 0.000 2.611 1155 c HA 0.180 4.743 4.570 -0.013 0.000 0.416 1155 c C 0.584 174.691 174.090 0.027 0.000 1.366 1155 c CA -0.356 55.990 56.329 0.029 0.000 1.761 1155 c CB -0.754 41.789 42.510 0.055 0.000 2.619 1155 c HN 0.393 nan 8.230 nan 0.000 0.606 1156 N N 1.436 120.156 118.700 0.033 0.000 2.476 1156 N HA 0.171 4.904 4.740 -0.013 0.000 0.257 1156 N C 0.844 176.372 175.510 0.030 0.000 0.970 1156 N CA -0.039 53.029 53.050 0.029 0.000 0.938 1156 N CB 1.524 40.025 38.487 0.024 0.000 1.144 1156 N HN 0.767 nan 8.380 nan 0.000 0.500 1157 S N 1.701 117.423 115.700 0.037 0.000 2.469 1157 S HA -0.074 4.388 4.470 -0.013 0.000 0.238 1157 S C 0.677 175.294 174.600 0.027 0.000 0.998 1157 S CA 0.758 58.980 58.200 0.036 0.000 0.957 1157 S CB 0.121 63.349 63.200 0.046 0.000 0.764 1157 S HN 0.515 nan 8.310 nan 0.000 0.514 1158 D N 1.592 122.007 120.400 0.025 0.000 2.349 1158 D HA 0.072 4.705 4.640 -0.013 0.000 0.215 1158 D C 0.206 176.517 176.300 0.019 0.000 1.016 1158 D CA 0.349 54.361 54.000 0.021 0.000 0.870 1158 D CB -0.234 40.578 40.800 0.020 0.000 0.917 1158 D HN 0.448 nan 8.370 nan 0.000 0.524 1159 N N 1.237 119.947 118.700 0.016 0.000 3.044 1159 N HA 0.098 4.830 4.740 -0.013 0.000 0.254 1159 N C -0.959 174.553 175.510 0.004 0.000 1.253 1159 N CA -0.215 52.842 53.050 0.011 0.000 0.944 1159 N CB -0.101 38.392 38.487 0.010 0.000 1.217 1159 N HN -0.078 nan 8.380 nan 0.000 0.498 1160 L N 2.583 123.812 121.223 0.010 0.000 2.334 1160 L HA 0.282 4.615 4.340 -0.013 0.000 0.286 1160 L C 0.497 177.366 176.870 -0.003 0.000 1.108 1160 L CA -0.462 54.381 54.840 0.004 0.000 0.875 1160 L CB -0.083 41.990 42.059 0.024 0.000 1.246 1160 L HN 0.509 nan 8.230 nan 0.000 0.439 1161 N N 0.077 118.773 118.700 -0.006 0.000 2.200 1161 N HA 0.098 4.830 4.740 -0.013 0.000 0.224 1161 N C -0.198 175.355 175.510 0.072 0.000 1.179 1161 N CA -0.458 52.598 53.050 0.009 0.000 0.877 1161 N CB 0.355 38.842 38.487 -0.000 0.000 1.072 1161 N HN 0.525 nan 8.380 nan 0.000 0.519 1162 H N -0.204 118.803 119.070 -0.106 0.000 3.085 1162 H HA 0.706 5.254 4.556 -0.013 0.000 0.356 1162 H C -1.825 173.419 175.328 -0.138 0.000 1.178 1162 H CA -0.929 55.039 56.048 -0.133 0.000 1.214 1162 H CB 1.604 31.220 29.762 -0.244 0.000 1.881 1162 H HN 0.183 nan 8.280 nan 0.000 0.538 1163 A N 3.960 126.418 122.820 -0.602 0.000 2.303 1163 A HA 0.726 5.038 4.320 -0.013 0.000 0.320 1163 A C -0.983 176.209 177.584 -0.652 0.000 1.192 1163 A CA -0.296 51.477 52.037 -0.440 0.000 0.821 1163 A CB 0.993 19.884 19.000 -0.181 0.000 1.188 1163 A HN 0.521 nan 8.150 nan 0.000 0.492 1164 V N 2.496 122.161 119.914 -0.414 0.000 3.119 1164 V HA 0.808 4.920 4.120 -0.013 0.000 0.309 1164 V C -1.659 174.334 176.094 -0.167 0.000 1.304 1164 V CA -0.689 61.404 62.300 -0.344 0.000 1.057 1164 V CB 2.221 33.856 31.823 -0.313 0.000 1.150 1164 V HN 1.013 nan 8.190 nan 0.000 0.474 1165 L N 1.809 122.960 121.223 -0.120 0.000 2.406 1165 L HA 0.882 5.214 4.340 -0.013 0.000 0.272 1165 L C -0.280 176.603 176.870 0.021 0.000 0.980 1165 L CA -0.077 54.742 54.840 -0.034 0.000 0.831 1165 L CB 1.366 43.415 42.059 -0.016 0.000 1.253 1165 L HN 0.758 nan 8.230 nan 0.000 0.406 1166 A N 4.455 127.306 122.820 0.051 0.000 2.316 1166 A HA 0.511 4.823 4.320 -0.013 0.000 0.311 1166 A C 0.716 178.422 177.584 0.203 0.000 1.339 1166 A CA 0.021 52.138 52.037 0.133 0.000 0.960 1166 A CB 0.264 19.296 19.000 0.053 0.000 1.152 1166 A HN 1.159 nan 8.150 nan 0.000 0.547 1167 V N 0.833 120.903 119.914 0.261 0.000 3.647 1167 V HA 0.614 4.726 4.120 -0.013 0.000 0.279 1167 V C 0.694 176.974 176.094 0.310 0.000 1.314 1167 V CA 0.652 63.125 62.300 0.288 0.000 1.125 1167 V CB -0.988 31.021 31.823 0.310 0.000 0.907 1167 V HN 1.419 nan 8.190 nan 0.000 0.434 1168 G N -0.183 108.810 108.800 0.322 0.000 2.325 1168 G HA2 0.520 4.472 3.960 -0.013 0.000 0.295 1168 G HA3 0.520 4.472 3.960 -0.013 0.000 0.295 1168 G C -1.596 173.504 174.900 0.333 0.000 1.274 1168 G CA -0.150 45.059 45.100 0.182 0.000 0.857 1168 G HN 1.024 nan 8.290 nan 0.000 0.499 1169 Y N -2.375 117.995 120.300 0.116 0.000 2.641 1169 Y HA 0.872 5.415 4.550 -0.013 0.000 0.333 1169 Y C 0.214 175.956 175.900 -0.264 0.000 1.174 1169 Y CA -0.583 57.471 58.100 -0.077 0.000 1.057 1169 Y CB 1.123 39.419 38.460 -0.274 0.000 1.322 1169 Y HN 1.829 nan 8.280 nan 0.000 0.457 1170 G N 0.701 109.221 108.800 -0.466 0.000 2.510 1170 G HA2 0.616 4.568 3.960 -0.013 0.000 0.277 1170 G HA3 0.616 4.568 3.960 -0.013 0.000 0.277 1170 G C -1.850 172.627 174.900 -0.704 0.000 1.223 1170 G CA -0.434 44.359 45.100 -0.511 0.000 0.887 1170 G HN 1.381 nan 8.290 nan 0.000 0.485 1171 I N -3.133 117.220 120.570 -0.363 0.000 2.841 1171 I HA 0.730 4.893 4.170 -0.013 0.000 0.298 1171 I C -1.735 174.424 176.117 0.070 0.000 1.304 1171 I CA -0.993 60.223 61.300 -0.140 0.000 1.019 1171 I CB 2.482 40.423 38.000 -0.098 0.000 1.282 1171 I HN 0.439 nan 8.210 nan 0.000 0.432 1172 Q N 3.350 123.224 119.800 0.123 0.000 2.350 1172 Q HA 0.243 4.576 4.340 -0.013 0.000 0.255 1172 Q C -1.036 175.001 176.000 0.060 0.000 0.951 1172 Q CA -0.915 54.955 55.803 0.112 0.000 0.751 1172 Q CB 2.056 30.883 28.738 0.149 0.000 1.296 1172 Q HN 0.703 nan 8.270 nan 0.000 0.453 1173 K N 1.132 121.551 120.400 0.032 0.000 3.148 1173 K HA -0.277 4.035 4.320 -0.013 0.000 0.267 1173 K C 0.482 177.086 176.600 0.007 0.000 0.996 1173 K CA 1.432 57.729 56.287 0.017 0.000 0.737 1173 K CB -1.696 30.816 32.500 0.020 0.000 1.308 1173 K HN 1.141 nan 8.250 nan 0.000 0.470 1174 G N -0.936 107.862 108.800 -0.003 0.000 2.205 1174 G HA2 -0.328 3.624 3.960 -0.013 0.000 0.261 1174 G HA3 -0.328 3.624 3.960 -0.013 0.000 0.261 1174 G C -0.254 174.631 174.900 -0.026 0.000 0.980 1174 G CA 0.191 45.280 45.100 -0.019 0.000 0.632 1174 G HN 0.510 nan 8.290 nan 0.000 0.533 1175 N N 1.332 120.030 118.700 -0.003 0.000 2.457 1175 N HA 0.372 5.104 4.740 -0.013 0.000 0.250 1175 N C 0.009 175.524 175.510 0.008 0.000 0.982 1175 N CA -0.141 52.909 53.050 -0.001 0.000 0.941 1175 N CB 1.238 39.746 38.487 0.036 0.000 1.120 1175 N HN 0.410 nan 8.380 nan 0.000 0.505 1176 K N 2.114 122.474 120.400 -0.067 0.000 2.326 1176 K HA 0.163 4.475 4.320 -0.013 0.000 0.275 1176 K C 0.327 176.857 176.600 -0.116 0.000 1.018 1176 K CA -0.201 55.987 56.287 -0.165 0.000 0.962 1176 K CB 0.670 33.032 32.500 -0.230 0.000 0.953 1176 K HN 0.670 nan 8.250 nan 0.000 0.475 1177 H N -0.499 118.483 119.070 -0.146 0.000 2.960 1177 H HA 0.352 4.900 4.556 -0.013 0.000 0.338 1177 H C -1.426 173.803 175.328 -0.165 0.000 1.261 1177 H CA -1.147 54.848 56.048 -0.087 0.000 1.136 1177 H CB 0.852 30.654 29.762 0.066 0.000 1.875 1177 H HN 0.554 nan 8.280 nan 0.000 0.550 1178 W N 1.049 122.583 121.300 0.392 0.000 2.587 1178 W HA 0.519 5.171 4.660 -0.012 0.000 0.324 1178 W C -0.290 176.447 176.519 0.362 0.000 1.040 1178 W CA -0.870 56.673 57.345 0.331 0.000 1.222 1178 W CB 1.612 31.207 29.460 0.226 0.000 1.381 1178 W HN 0.310 nan 8.180 nan 0.000 0.483 1179 I N 5.856 126.773 120.570 0.580 0.000 2.322 1179 I HA 0.132 4.295 4.170 -0.013 0.000 0.292 1179 I C -0.244 176.098 176.117 0.374 0.000 1.060 1179 I CA -0.346 61.200 61.300 0.410 0.000 1.309 1179 I CB 0.013 38.211 38.000 0.330 0.000 1.415 1179 I HN 0.134 nan 8.210 nan 0.000 0.492 1180 I N 7.103 127.855 120.570 0.304 0.000 2.378 1180 I HA 0.276 4.439 4.170 -0.013 0.000 0.291 1180 I C 0.141 176.250 176.117 -0.014 0.000 0.992 1180 I CA -0.662 60.736 61.300 0.163 0.000 1.154 1180 I CB 1.516 39.593 38.000 0.129 0.000 1.315 1180 I HN 0.560 nan 8.210 nan 0.000 0.448 1181 K N 5.546 125.818 120.400 -0.213 0.000 2.234 1181 K HA 0.270 4.583 4.320 -0.013 0.000 0.277 1181 K C -0.366 175.991 176.600 -0.404 0.000 1.038 1181 K CA -0.388 55.496 56.287 -0.672 0.000 0.888 1181 K CB 0.981 33.174 32.500 -0.512 0.000 1.091 1181 K HN 0.507 nan 8.250 nan 0.000 0.467 1182 N N 0.717 119.174 118.700 -0.404 0.000 2.530 1182 N HA 0.212 4.944 4.740 -0.013 0.000 0.283 1182 N C -0.628 174.646 175.510 -0.394 0.000 1.238 1182 N CA -0.459 52.327 53.050 -0.441 0.000 0.971 1182 N CB 1.529 39.608 38.487 -0.681 0.000 1.195 1182 N HN 0.560 nan 8.380 nan 0.000 0.583 1183 S N -0.460 114.950 115.700 -0.484 0.000 2.751 1183 S HA 0.274 4.737 4.470 -0.013 0.000 0.247 1183 S C -0.518 173.928 174.600 -0.256 0.000 1.103 1183 S CA -0.664 57.270 58.200 -0.443 0.000 1.090 1183 S CB -0.500 62.303 63.200 -0.663 0.000 0.928 1183 S HN 0.519 nan 8.310 nan 0.000 0.502 1184 W N 2.282 123.369 121.300 -0.355 0.000 2.862 1184 W HA 0.619 5.271 4.660 -0.014 0.000 0.426 1184 W C 1.100 177.543 176.519 -0.127 0.000 0.950 1184 W CA -0.484 56.674 57.345 -0.311 0.000 2.150 1184 W CB -0.378 28.777 29.460 -0.508 0.000 1.161 1184 W HN 0.748 nan 8.180 nan 0.000 0.696 1185 G N 0.874 109.722 108.800 0.081 0.000 2.781 1185 G HA2 -0.272 3.681 3.960 -0.013 0.000 0.683 1185 G HA3 -0.272 3.681 3.960 -0.013 0.000 0.683 1185 G C 0.445 175.448 174.900 0.171 0.000 1.390 1185 G CA -0.457 44.702 45.100 0.098 0.000 0.850 1185 G HN 0.237 nan 8.290 nan 0.000 0.557 1186 E N -0.068 120.216 120.200 0.141 0.000 2.502 1186 E HA 0.027 4.370 4.350 -0.013 0.000 0.194 1186 E C 1.629 178.320 176.600 0.151 0.000 1.062 1186 E CA 0.263 56.757 56.400 0.155 0.000 0.867 1186 E CB 0.065 29.837 29.700 0.119 0.000 0.888 1186 E HN 0.355 nan 8.360 nan 0.000 0.510 1187 N N -0.202 118.596 118.700 0.163 0.000 2.322 1187 N HA 0.037 4.770 4.740 -0.013 0.000 0.194 1187 N C -1.060 174.563 175.510 0.188 0.000 1.126 1187 N CA 0.039 53.171 53.050 0.136 0.000 0.845 1187 N CB 0.279 38.831 38.487 0.108 0.000 0.976 1187 N HN 0.181 nan 8.380 nan 0.000 0.475 1188 W N -0.059 121.279 121.300 0.065 0.000 2.689 1188 W HA 0.551 5.204 4.660 -0.013 0.000 0.340 1188 W C 1.004 177.567 176.519 0.072 0.000 1.060 1188 W CA 0.140 57.531 57.345 0.075 0.000 1.218 1188 W CB 0.609 30.162 29.460 0.155 0.000 1.410 1188 W HN 0.130 nan 8.180 nan 0.000 0.528 1189 G N 3.329 111.359 108.800 -1.284 0.000 2.602 1189 G HA2 -0.407 3.546 3.960 -0.013 0.000 0.306 1189 G HA3 -0.407 3.546 3.960 -0.013 0.000 0.306 1189 G C -0.179 174.532 174.900 -0.314 0.000 1.301 1189 G CA 0.628 45.114 45.100 -1.024 0.000 0.974 1189 G HN 0.937 nan 8.290 nan 0.000 0.547 1190 N N 1.567 120.223 118.700 -0.073 0.000 2.767 1190 N HA 0.287 5.019 4.740 -0.013 0.000 0.238 1190 N C 0.531 176.111 175.510 0.116 0.000 1.083 1190 N CA 0.086 53.148 53.050 0.020 0.000 0.964 1190 N CB -0.174 38.363 38.487 0.082 0.000 1.252 1190 N HN 0.568 nan 8.380 nan 0.000 0.512 1191 K N 2.197 122.653 120.400 0.094 0.000 3.069 1191 K HA -0.192 4.120 4.320 -0.013 0.000 0.267 1191 K C 0.767 177.531 176.600 0.274 0.000 1.082 1191 K CA 0.974 57.354 56.287 0.154 0.000 0.782 1191 K CB -1.833 30.742 32.500 0.125 0.000 1.230 1191 K HN 0.912 nan 8.250 nan 0.000 0.488 1192 G N -1.787 107.184 108.800 0.284 0.000 2.217 1192 G HA2 -0.347 3.606 3.960 -0.013 0.000 0.246 1192 G HA3 -0.347 3.606 3.960 -0.013 0.000 0.246 1192 G C -0.031 175.054 174.900 0.310 0.000 0.990 1192 G CA 0.417 45.725 45.100 0.347 0.000 0.627 1192 G HN 0.258 nan 8.290 nan 0.000 0.522 1193 Y N -0.280 120.133 120.300 0.188 0.000 2.488 1193 Y HA 0.825 5.367 4.550 -0.013 0.000 0.325 1193 Y C 0.523 176.451 175.900 0.046 0.000 1.204 1193 Y CA -0.776 57.411 58.100 0.146 0.000 1.229 1193 Y CB 1.619 40.131 38.460 0.087 0.000 1.274 1193 Y HN 0.278 nan 8.280 nan 0.000 0.493 1194 I N 1.980 122.614 120.570 0.108 0.000 2.722 1194 I HA 0.343 4.506 4.170 -0.013 0.000 0.292 1194 I C -1.934 174.089 176.117 -0.156 0.000 1.267 1194 I CA -0.680 60.395 61.300 -0.375 0.000 1.036 1194 I CB 1.318 38.882 38.000 -0.726 0.000 1.281 1194 I HN 0.425 nan 8.210 nan 0.000 0.423 1195 L N 7.579 128.698 121.223 -0.173 0.000 2.265 1195 L HA 0.497 4.830 4.340 -0.013 0.000 0.288 1195 L C -0.459 176.475 176.870 0.107 0.000 1.058 1195 L CA -0.261 54.565 54.840 -0.024 0.000 0.809 1195 L CB 1.278 43.217 42.059 -0.199 0.000 1.179 1195 L HN 0.540 nan 8.230 nan 0.000 0.429 1196 M N 2.650 122.422 119.600 0.288 0.000 2.364 1196 M HA 0.472 4.944 4.480 -0.013 0.000 0.334 1196 M C 0.221 176.790 176.300 0.448 0.000 1.107 1196 M CA -0.615 54.930 55.300 0.408 0.000 0.988 1196 M CB 2.106 34.970 32.600 0.440 0.000 1.673 1196 M HN 0.667 nan 8.290 nan 0.000 0.441 1197 A N 3.139 126.195 122.820 0.393 0.000 2.580 1197 A HA 0.083 4.395 4.320 -0.013 0.000 0.244 1197 A C -0.037 177.719 177.584 0.287 0.000 1.045 1197 A CA 0.633 52.840 52.037 0.284 0.000 0.761 1197 A CB -0.039 19.129 19.000 0.280 0.000 0.962 1197 A HN 0.895 nan 8.150 nan 0.000 0.512 1198 R N 2.525 123.051 120.500 0.043 0.000 2.562 1198 R HA 0.397 4.730 4.340 -0.013 0.000 0.298 1198 R C -0.339 175.915 176.300 -0.077 0.000 0.961 1198 R CA -0.504 55.507 56.100 -0.148 0.000 0.881 1198 R CB 0.495 30.267 30.300 -0.881 0.000 1.159 1198 R HN 0.833 nan 8.270 nan 0.000 0.450 1199 N N 1.893 120.617 118.700 0.040 0.000 2.780 1199 N HA -0.158 4.575 4.740 -0.013 0.000 0.248 1199 N C -1.227 174.288 175.510 0.009 0.000 1.102 1199 N CA 0.928 53.985 53.050 0.012 0.000 0.697 1199 N CB -0.691 37.752 38.487 -0.073 0.000 1.028 1199 N HN 0.497 nan 8.380 nan 0.000 0.554 1200 K N 0.799 121.234 120.400 0.059 0.000 3.122 1200 K HA 0.321 4.633 4.320 -0.013 0.000 0.193 1200 K C 0.151 176.817 176.600 0.110 0.000 1.141 1200 K CA -0.243 56.059 56.287 0.025 0.000 0.975 1200 K CB -0.638 31.844 32.500 -0.031 0.000 1.173 1200 K HN 0.330 nan 8.250 nan 0.000 0.546 1201 N N 2.204 120.959 118.700 0.091 0.000 2.740 1201 N HA -0.293 4.440 4.740 -0.013 0.000 0.248 1201 N C -0.955 174.630 175.510 0.125 0.000 1.062 1201 N CA 0.651 53.760 53.050 0.099 0.000 0.704 1201 N CB -0.656 37.888 38.487 0.095 0.000 0.968 1201 N HN 0.587 nan 8.380 nan 0.000 0.547 1202 N N -1.327 117.463 118.700 0.150 0.000 2.727 1202 N HA -0.200 4.533 4.740 -0.013 0.000 0.251 1202 N C -0.248 175.360 175.510 0.164 0.000 1.040 1202 N CA 1.060 54.205 53.050 0.157 0.000 0.712 1202 N CB -1.114 37.437 38.487 0.106 0.000 0.912 1202 N HN 0.626 nan 8.380 nan 0.000 0.545 1203 A N 0.602 123.555 122.820 0.222 0.000 2.548 1203 A HA 0.354 4.667 4.320 -0.013 0.000 0.247 1203 A C 1.791 179.491 177.584 0.193 0.000 1.067 1203 A CA 0.589 52.767 52.037 0.235 0.000 0.757 1203 A CB -0.225 18.990 19.000 0.357 0.000 0.996 1203 A HN 1.358 nan 8.150 nan 0.000 0.504 1204 c N 0.660 119.343 118.600 0.138 0.000 4.400 1204 c HA -0.166 4.396 4.570 -0.013 0.000 0.275 1204 c C 1.715 175.844 174.090 0.066 0.000 1.391 1204 c CA 0.758 57.152 56.329 0.108 0.000 1.816 1204 c CB -2.173 40.434 42.510 0.161 0.000 1.404 1204 c HN 2.872 nan 8.230 nan 0.000 0.754 1205 G N -0.243 108.598 108.800 0.069 0.000 2.198 1205 G HA2 -0.347 3.605 3.960 -0.013 0.000 0.260 1205 G HA3 -0.347 3.605 3.960 -0.013 0.000 0.260 1205 G C 0.567 175.471 174.900 0.007 0.000 1.025 1205 G CA 0.510 45.634 45.100 0.039 0.000 0.769 1205 G HN 1.028 nan 8.290 nan 0.000 0.507 1206 I N -0.565 120.007 120.570 0.003 0.000 2.399 1206 I HA -0.038 4.124 4.170 -0.013 0.000 0.254 1206 I C 2.367 178.385 176.117 -0.164 0.000 1.146 1206 I CA 2.131 63.373 61.300 -0.097 0.000 1.412 1206 I CB 0.023 37.932 38.000 -0.153 0.000 1.076 1206 I HN 0.442 nan 8.210 nan 0.000 0.432 1207 A N -0.456 122.309 122.820 -0.091 0.000 2.387 1207 A HA 0.126 4.438 4.320 -0.013 0.000 0.234 1207 A C 1.449 179.017 177.584 -0.026 0.000 1.253 1207 A CA -0.156 51.832 52.037 -0.082 0.000 0.894 1207 A CB -0.319 18.665 19.000 -0.028 0.000 0.963 1207 A HN 0.365 nan 8.150 nan 0.000 0.508 1208 N N -0.438 118.253 118.700 -0.015 0.000 2.409 1208 N HA 0.029 4.761 4.740 -0.013 0.000 0.179 1208 N C -0.095 175.416 175.510 0.002 0.000 1.032 1208 N CA 0.852 53.903 53.050 0.001 0.000 0.898 1208 N CB 0.250 38.743 38.487 0.009 0.000 0.971 1208 N HN 0.386 nan 8.380 nan 0.000 0.441 1209 L N 0.115 121.336 121.223 -0.003 0.000 2.472 1209 L HA 0.493 4.825 4.340 -0.013 0.000 0.256 1209 L C -1.243 175.636 176.870 0.015 0.000 1.560 1209 L CA -0.358 54.489 54.840 0.011 0.000 0.805 1209 L CB 0.516 42.594 42.059 0.031 0.000 1.017 1209 L HN -0.133 nan 8.230 nan 0.000 0.519 1210 A N 1.194 124.027 122.820 0.022 0.000 2.330 1210 A HA 0.965 5.277 4.320 -0.013 0.000 0.327 1210 A C -0.277 177.380 177.584 0.121 0.000 1.155 1210 A CA 0.209 52.274 52.037 0.047 0.000 0.803 1210 A CB 1.234 20.231 19.000 -0.004 0.000 1.208 1210 A HN 0.645 nan 8.150 nan 0.000 0.477 1211 S N 0.285 116.097 115.700 0.186 0.000 2.625 1211 S HA 0.885 5.347 4.470 -0.013 0.000 0.271 1211 S C -0.886 173.889 174.600 0.292 0.000 1.161 1211 S CA -0.693 57.637 58.200 0.216 0.000 0.820 1211 S CB 1.174 64.488 63.200 0.190 0.000 1.137 1211 S HN 1.729 nan 8.310 nan 0.000 0.470 1212 F N -1.625 118.323 119.950 -0.002 0.000 2.619 1212 F HA 0.904 5.423 4.527 -0.013 0.000 0.308 1212 F C -3.290 172.245 175.800 -0.441 0.000 1.097 1212 F CA -2.305 55.566 58.000 -0.216 0.000 0.953 1212 F CB 1.302 40.237 39.000 -0.107 0.000 1.287 1212 F HN 0.484 nan 8.300 nan 0.000 0.446 1213 P HA 0.350 nan 4.420 nan 0.000 0.284 1213 P C -1.574 175.622 177.300 -0.172 0.000 1.258 1213 P CA -0.481 62.242 63.100 -0.628 0.000 0.824 1213 P CB 2.162 33.366 31.700 -0.826 0.000 1.038 1214 K N 1.827 122.153 120.400 -0.125 0.000 2.156 1214 K HA 0.647 4.960 4.320 -0.013 0.000 0.254 1214 K C 0.178 176.763 176.600 -0.024 0.000 0.950 1214 K CA -0.654 55.618 56.287 -0.025 0.000 0.849 1214 K CB 1.706 34.185 32.500 -0.035 0.000 1.100 1214 K HN 0.487 nan 8.250 nan 0.000 0.434 1215 M N 0.000 119.598 119.600 -0.003 0.000 2.572 1215 M HA 0.000 4.472 4.480 -0.013 0.000 0.227 1215 M CA 0.000 55.297 55.300 -0.006 0.000 0.988 1215 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 1215 M HN 0.000 nan 8.290 nan 0.000 0.411