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 3ne0_1_A DATA FIRST_RESID 1003 DATA SEQUENCE GLWDPTLPMI PSANIPGDPI AVVNQVLGIS ATSAQVTANM GRKFLEQLGI DATA SEQUENCE LQPTDTGITN APAGSAQGRI PRVYGRQASE YVIRRGMSQI GVPYSWGGGN DATA SEQUENCE AAGPSKGIDS GAGTVGFDCS GLVLYSFAGV GIKLPHYSGS QYNLGRKIPS DATA SEQUENCE SQMRRGDVIF YGPNGSQHVT IYLGNGQMLE APDVGLKVRV APVRTAGMTP DATA SEQUENCE YVVRYIEY 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 1003 G HA2 0.000 nan 3.960 nan 0.000 0.244 1003 G HA3 0.000 3.924 3.960 -0.059 0.000 0.244 1003 G C 0.000 174.922 174.900 0.037 0.000 0.946 1003 G CA 0.000 45.146 45.100 0.077 0.000 0.502 1004 L N -0.367 120.855 121.223 -0.000 0.000 2.313 1004 L HA 0.503 4.807 4.340 -0.059 0.000 0.214 1004 L C 0.409 177.065 176.870 -0.356 0.000 1.119 1004 L CA 0.726 55.411 54.840 -0.258 0.000 0.809 1004 L CB -0.136 41.666 42.059 -0.429 0.000 0.933 1004 L HN 0.298 nan 8.230 nan 0.000 0.449 1005 W N -1.379 119.957 121.300 0.061 0.000 2.799 1005 W HA 0.338 4.962 4.660 -0.060 0.000 0.349 1005 W C -0.218 176.344 176.519 0.071 0.000 1.100 1005 W CA -1.007 56.384 57.345 0.076 0.000 1.174 1005 W CB 0.371 29.863 29.460 0.054 0.000 1.427 1005 W HN -0.294 nan 8.180 nan 0.000 0.547 1006 D N 3.053 123.647 120.400 0.323 0.000 2.346 1006 D HA 0.069 4.673 4.640 -0.059 0.000 0.260 1006 D C -1.135 175.222 176.300 0.095 0.000 1.252 1006 D CA -1.791 52.293 54.000 0.140 0.000 0.895 1006 D CB 1.275 42.040 40.800 -0.058 0.000 1.097 1006 D HN 0.028 nan 8.370 nan 0.000 0.489 1007 P HA -0.056 nan 4.420 nan 0.000 0.241 1007 P C 0.994 178.279 177.300 -0.026 0.000 1.191 1007 P CA 0.580 63.698 63.100 0.030 0.000 0.771 1007 P CB -0.040 31.683 31.700 0.038 0.000 0.929 1008 T N -3.137 111.386 114.554 -0.051 0.000 3.085 1008 T HA 0.123 4.437 4.350 -0.059 0.000 0.263 1008 T C 0.770 175.396 174.700 -0.123 0.000 1.127 1008 T CA 0.292 62.341 62.100 -0.085 0.000 1.103 1008 T CB -0.402 68.410 68.868 -0.093 0.000 0.921 1008 T HN -0.016 nan 8.240 nan 0.000 0.510 1009 L N 0.509 121.652 121.223 -0.132 0.000 2.301 1009 L HA 0.560 4.864 4.340 -0.059 0.000 0.264 1009 L C -2.615 174.188 176.870 -0.112 0.000 1.016 1009 L CA -3.225 51.522 54.840 -0.156 0.000 0.821 1009 L CB 1.713 43.628 42.059 -0.239 0.000 1.346 1009 L HN -0.222 nan 8.230 nan 0.000 0.429 1010 P HA 0.039 nan 4.420 nan 0.000 0.262 1010 P C -0.447 176.744 177.300 -0.182 0.000 1.182 1010 P CA 0.545 63.571 63.100 -0.125 0.000 0.761 1010 P CB 0.276 31.930 31.700 -0.077 0.000 0.795 1011 M N 4.749 124.124 119.600 -0.375 0.000 3.652 1011 M HA 0.238 4.683 4.480 -0.059 0.000 0.208 1011 M C 0.230 175.733 176.300 -1.328 0.000 1.307 1011 M CA 0.206 54.983 55.300 -0.871 0.000 1.524 1011 M CB -0.791 31.295 32.600 -0.856 0.000 1.067 1011 M HN 0.305 nan 8.290 nan 0.000 0.590 1012 I N -3.258 116.897 120.570 -0.692 0.000 2.994 1012 I HA 0.754 4.889 4.170 -0.059 0.000 0.306 1012 I C -2.925 173.303 176.117 0.184 0.000 1.195 1012 I CA -2.821 58.303 61.300 -0.295 0.000 1.001 1012 I CB 1.998 39.946 38.000 -0.086 0.000 1.244 1012 I HN -0.061 nan 8.210 nan 0.000 0.437 1013 P HA 0.122 nan 4.420 nan 0.000 0.269 1013 P C -0.341 177.264 177.300 0.508 0.000 1.209 1013 P CA -0.057 63.341 63.100 0.496 0.000 0.776 1013 P CB 0.700 32.667 31.700 0.444 0.000 0.876 1014 S N 1.802 117.775 115.700 0.455 0.000 2.617 1014 S HA 0.501 4.936 4.470 -0.059 0.000 0.259 1014 S C 0.256 174.855 174.600 -0.003 0.000 1.301 1014 S CA -0.689 57.633 58.200 0.205 0.000 0.984 1014 S CB 0.143 63.446 63.200 0.172 0.000 0.954 1014 S HN 0.569 nan 8.310 nan 0.000 0.572 1015 A N 1.211 123.613 122.820 -0.696 0.000 2.498 1015 A HA 0.327 4.612 4.320 -0.059 0.000 0.239 1015 A C 0.342 177.821 177.584 -0.176 0.000 1.068 1015 A CA -0.247 51.416 52.037 -0.622 0.000 0.766 1015 A CB -0.621 17.708 19.000 -1.118 0.000 1.003 1015 A HN 0.807 nan 8.150 nan 0.000 0.497 1016 N N 1.650 120.236 118.700 -0.189 0.000 2.569 1016 N HA 0.458 5.163 4.740 -0.059 0.000 0.254 1016 N C -1.631 173.770 175.510 -0.182 0.000 1.004 1016 N CA -0.375 52.530 53.050 -0.243 0.000 0.904 1016 N CB 0.338 38.458 38.487 -0.612 0.000 1.165 1016 N HN 0.413 nan 8.380 nan 0.000 0.513 1017 I N 4.931 125.405 120.570 -0.160 0.000 2.330 1017 I HA 0.398 4.533 4.170 -0.059 0.000 0.289 1017 I C -1.757 174.345 176.117 -0.025 0.000 1.001 1017 I CA -1.768 59.445 61.300 -0.145 0.000 1.193 1017 I CB 1.569 39.387 38.000 -0.303 0.000 1.345 1017 I HN 0.348 nan 8.210 nan 0.000 0.461 1018 P HA 0.341 nan 4.420 nan 0.000 0.274 1018 P C 0.514 177.834 177.300 0.033 0.000 1.237 1018 P CA 0.235 63.341 63.100 0.010 0.000 0.793 1018 P CB 1.012 32.709 31.700 -0.005 0.000 0.977 1019 G N 1.871 110.695 108.800 0.041 0.000 2.547 1019 G HA2 -0.250 3.674 3.960 -0.059 0.000 0.271 1019 G HA3 -0.250 3.674 3.960 -0.059 0.000 0.271 1019 G C -0.708 174.221 174.900 0.047 0.000 1.209 1019 G CA 0.564 45.687 45.100 0.038 0.000 0.959 1019 G HN 0.740 nan 8.290 nan 0.000 0.563 1020 D N 1.865 122.289 120.400 0.039 0.000 2.434 1020 D HA 0.596 5.201 4.640 -0.059 0.000 0.275 1020 D C -2.058 174.266 176.300 0.040 0.000 1.172 1020 D CA -1.255 52.769 54.000 0.041 0.000 0.916 1020 D CB 0.732 41.551 40.800 0.032 0.000 1.041 1020 D HN 0.299 nan 8.370 nan 0.000 0.501 1021 P HA 0.146 nan 4.420 nan 0.000 0.269 1021 P C 0.230 177.554 177.300 0.040 0.000 1.215 1021 P CA -0.532 62.596 63.100 0.045 0.000 0.780 1021 P CB 0.685 32.424 31.700 0.064 0.000 0.898 1022 I N 1.329 121.917 120.570 0.030 0.000 2.683 1022 I HA -0.030 4.105 4.170 -0.059 0.000 0.286 1022 I C 1.310 177.444 176.117 0.029 0.000 1.175 1022 I CA 0.702 62.017 61.300 0.026 0.000 1.429 1022 I CB 0.187 38.198 38.000 0.018 0.000 1.371 1022 I HN 0.503 nan 8.210 nan 0.000 0.569 1023 A N 6.711 129.549 122.820 0.031 0.000 2.070 1023 A HA 0.312 4.596 4.320 -0.059 0.000 0.202 1023 A C 0.458 178.056 177.584 0.023 0.000 1.277 1023 A CA 0.228 52.285 52.037 0.033 0.000 0.872 1023 A CB 0.564 19.593 19.000 0.048 0.000 0.933 1023 A HN 0.436 nan 8.150 nan 0.000 0.475 1024 V N 0.872 120.798 119.914 0.021 0.000 2.638 1024 V HA 0.527 4.611 4.120 -0.059 0.000 0.306 1024 V C -1.215 174.886 176.094 0.012 0.000 1.052 1024 V CA -0.549 61.761 62.300 0.017 0.000 0.885 1024 V CB 1.753 33.590 31.823 0.022 0.000 0.999 1024 V HN 0.048 nan 8.190 nan 0.000 0.424 1025 V N 4.068 123.986 119.914 0.007 0.000 2.482 1025 V HA 0.521 4.605 4.120 -0.059 0.000 0.295 1025 V C -0.487 175.609 176.094 0.004 0.000 1.026 1025 V CA -0.615 61.688 62.300 0.005 0.000 0.856 1025 V CB 1.978 33.802 31.823 0.002 0.000 1.001 1025 V HN 0.849 nan 8.190 nan 0.000 0.424 1026 N N 3.449 122.152 118.700 0.005 0.000 2.569 1026 N HA 0.295 5.000 4.740 -0.059 0.000 0.254 1026 N C 0.526 176.039 175.510 0.004 0.000 1.004 1026 N CA -0.363 52.690 53.050 0.005 0.000 0.904 1026 N CB 2.138 40.629 38.487 0.007 0.000 1.165 1026 N HN 0.611 nan 8.380 nan 0.000 0.513 1027 Q N 1.348 121.150 119.800 0.002 0.000 2.378 1027 Q HA 0.069 4.373 4.340 -0.059 0.000 0.205 1027 Q C 1.592 177.594 176.000 0.002 0.000 0.954 1027 Q CA 0.775 56.580 55.803 0.002 0.000 0.901 1027 Q CB 0.445 29.183 28.738 0.001 0.000 0.981 1027 Q HN 0.441 nan 8.270 nan 0.000 0.483 1028 V N -0.136 119.780 119.914 0.003 0.000 2.346 1028 V HA -0.146 3.938 4.120 -0.059 0.000 0.244 1028 V C 1.810 177.906 176.094 0.004 0.000 1.037 1028 V CA 1.296 63.597 62.300 0.003 0.000 1.029 1028 V CB -0.242 31.583 31.823 0.003 0.000 0.663 1028 V HN 0.334 nan 8.190 nan 0.000 0.454 1029 L N 0.399 121.625 121.223 0.005 0.000 2.313 1029 L HA 0.225 4.529 4.340 -0.059 0.000 0.214 1029 L C 1.560 178.433 176.870 0.005 0.000 1.119 1029 L CA 0.941 55.784 54.840 0.005 0.000 0.809 1029 L CB -0.603 41.460 42.059 0.007 0.000 0.933 1029 L HN 0.579 nan 8.230 nan 0.000 0.449 1030 G N 1.833 110.636 108.800 0.005 0.000 2.324 1030 G HA2 -0.265 3.659 3.960 -0.059 0.000 0.292 1030 G HA3 -0.265 3.659 3.960 -0.059 0.000 0.292 1030 G C -0.070 174.834 174.900 0.006 0.000 1.079 1030 G CA 0.576 45.680 45.100 0.005 0.000 1.026 1030 G HN 0.475 nan 8.290 nan 0.000 0.506 1031 I N -2.621 117.953 120.570 0.007 0.000 3.002 1031 I HA 0.974 5.109 4.170 -0.059 0.000 0.310 1031 I C 0.015 176.138 176.117 0.009 0.000 1.087 1031 I CA -0.752 60.554 61.300 0.009 0.000 1.017 1031 I CB 2.622 40.628 38.000 0.010 0.000 1.226 1031 I HN 0.620 nan 8.210 nan 0.000 0.443 1032 S N 2.077 117.783 115.700 0.011 0.000 2.565 1032 S HA 0.956 5.390 4.470 -0.059 0.000 0.269 1032 S C -0.940 173.669 174.600 0.015 0.000 1.153 1032 S CA -0.427 57.780 58.200 0.012 0.000 0.835 1032 S CB 1.612 64.819 63.200 0.011 0.000 1.122 1032 S HN 1.565 nan 8.310 nan 0.000 0.462 1033 A N 1.137 123.968 122.820 0.018 0.000 2.594 1033 A HA 0.896 5.180 4.320 -0.059 0.000 0.295 1033 A C -0.076 177.523 177.584 0.025 0.000 1.071 1033 A CA -0.368 51.681 52.037 0.021 0.000 0.685 1033 A CB 1.083 20.097 19.000 0.023 0.000 1.285 1033 A HN 1.713 nan 8.150 nan 0.000 0.405 1034 T N -1.036 113.534 114.554 0.026 0.000 2.881 1034 T HA 0.491 4.806 4.350 -0.059 0.000 0.278 1034 T C 1.231 175.952 174.700 0.035 0.000 0.982 1034 T CA 0.390 62.509 62.100 0.030 0.000 0.989 1034 T CB 1.155 70.040 68.868 0.028 0.000 1.058 1034 T HN 0.553 nan 8.240 nan 0.000 0.529 1035 S N 0.623 116.348 115.700 0.041 0.000 2.370 1035 S HA -0.103 4.332 4.470 -0.059 0.000 0.226 1035 S C 2.444 177.064 174.600 0.033 0.000 1.033 1035 S CA 1.297 59.523 58.200 0.044 0.000 1.011 1035 S CB -1.028 62.203 63.200 0.051 0.000 0.852 1035 S HN 0.888 nan 8.310 nan 0.000 0.457 1036 A N 1.036 123.874 122.820 0.029 0.000 1.933 1036 A HA -0.173 4.111 4.320 -0.059 0.000 0.218 1036 A C 2.084 179.682 177.584 0.024 0.000 1.175 1036 A CA 1.411 53.462 52.037 0.023 0.000 0.628 1036 A CB -0.571 18.442 19.000 0.022 0.000 0.814 1036 A HN 0.556 nan 8.150 nan 0.000 0.444 1037 Q N -0.586 119.229 119.800 0.026 0.000 2.050 1037 Q HA -0.127 4.178 4.340 -0.059 0.000 0.202 1037 Q C 2.153 178.170 176.000 0.029 0.000 0.980 1037 Q CA 1.750 57.568 55.803 0.026 0.000 0.840 1037 Q CB -0.356 28.397 28.738 0.025 0.000 0.898 1037 Q HN 0.487 nan 8.270 nan 0.000 0.424 1038 V N 0.528 120.461 119.914 0.032 0.000 2.407 1038 V HA -0.248 3.836 4.120 -0.059 0.000 0.248 1038 V C 2.158 178.271 176.094 0.031 0.000 1.055 1038 V CA 2.106 64.428 62.300 0.036 0.000 1.049 1038 V CB -0.744 31.107 31.823 0.046 0.000 0.662 1038 V HN 0.450 nan 8.190 nan 0.000 0.455 1039 T N 0.392 114.961 114.554 0.024 0.000 2.746 1039 T HA -0.138 4.176 4.350 -0.059 0.000 0.267 1039 T C 2.078 176.793 174.700 0.025 0.000 1.039 1039 T CA 1.586 63.694 62.100 0.014 0.000 1.142 1039 T CB -0.406 68.465 68.868 0.004 0.000 0.866 1039 T HN 0.567 nan 8.240 nan 0.000 0.444 1040 A N 2.454 125.291 122.820 0.029 0.000 1.902 1040 A HA -0.158 4.126 4.320 -0.059 0.000 0.217 1040 A C 2.243 179.851 177.584 0.041 0.000 1.181 1040 A CA 1.524 53.582 52.037 0.035 0.000 0.623 1040 A CB -0.631 18.386 19.000 0.029 0.000 0.818 1040 A HN 0.389 nan 8.150 nan 0.000 0.443 1041 N N 0.068 118.791 118.700 0.038 0.000 2.084 1041 N HA -0.145 4.560 4.740 -0.059 0.000 0.190 1041 N C 1.744 177.287 175.510 0.054 0.000 1.030 1041 N CA 1.937 55.011 53.050 0.041 0.000 0.849 1041 N CB -0.525 37.984 38.487 0.037 0.000 1.012 1041 N HN 0.584 nan 8.380 nan 0.000 0.423 1042 M N -0.170 119.465 119.600 0.058 0.000 2.175 1042 M HA 0.017 4.462 4.480 -0.059 0.000 0.264 1042 M C 2.259 178.629 176.300 0.116 0.000 1.063 1042 M CA 1.419 56.767 55.300 0.081 0.000 1.119 1042 M CB -0.574 32.060 32.600 0.056 0.000 1.377 1042 M HN 0.153 nan 8.290 nan 0.000 0.415 1043 G N 0.660 109.519 108.800 0.099 0.000 2.418 1043 G HA2 -0.190 3.734 3.960 -0.059 0.000 0.217 1043 G HA3 -0.190 3.734 3.960 -0.059 0.000 0.217 1043 G C 1.710 176.699 174.900 0.149 0.000 1.158 1043 G CA 0.563 45.748 45.100 0.140 0.000 0.771 1043 G HN 0.378 nan 8.290 nan 0.000 0.545 1044 R N 0.143 120.697 120.500 0.091 0.000 2.081 1044 R HA -0.022 4.283 4.340 -0.059 0.000 0.235 1044 R C 2.532 178.864 176.300 0.053 0.000 1.131 1044 R CA 1.423 57.559 56.100 0.061 0.000 0.960 1044 R CB -0.234 30.089 30.300 0.039 0.000 0.856 1044 R HN 0.336 nan 8.270 nan 0.000 0.436 1045 K N 0.254 120.696 120.400 0.070 0.000 2.057 1045 K HA -0.178 4.106 4.320 -0.059 0.000 0.207 1045 K C 1.829 178.463 176.600 0.056 0.000 1.049 1045 K CA 1.331 57.649 56.287 0.051 0.000 0.931 1045 K CB -0.221 32.316 32.500 0.062 0.000 0.714 1045 K HN 0.016 nan 8.250 nan 0.000 0.440 1046 F N 1.351 121.285 119.950 -0.026 0.000 2.102 1046 F HA -0.128 4.377 4.527 -0.036 0.000 0.298 1046 F C 1.549 177.311 175.800 -0.063 0.000 1.105 1046 F CA 1.433 59.405 58.000 -0.046 0.000 1.239 1046 F CB -0.257 38.749 39.000 0.011 0.000 0.991 1046 F HN -0.034 nan 8.300 nan 0.000 0.474 1047 L N 0.071 121.236 121.223 -0.097 0.000 2.079 1047 L HA -0.231 4.073 4.340 -0.059 0.000 0.210 1047 L C 2.518 179.260 176.870 -0.213 0.000 1.081 1047 L CA 1.949 56.680 54.840 -0.182 0.000 0.752 1047 L CB -0.914 41.129 42.059 -0.025 0.000 0.896 1047 L HN 0.260 nan 8.230 nan 0.000 0.433 1048 E N 0.173 120.290 120.200 -0.139 0.000 2.077 1048 E HA -0.271 4.044 4.350 -0.059 0.000 0.193 1048 E C 2.169 178.657 176.600 -0.187 0.000 0.989 1048 E CA 1.267 57.592 56.400 -0.126 0.000 0.800 1048 E CB 0.023 29.680 29.700 -0.072 0.000 0.746 1048 E HN 0.540 nan 8.360 nan 0.000 0.452 1049 Q N -0.116 119.539 119.800 -0.243 0.000 2.224 1049 Q HA -0.088 4.217 4.340 -0.059 0.000 0.203 1049 Q C 2.160 177.926 176.000 -0.390 0.000 0.970 1049 Q CA 0.838 56.472 55.803 -0.282 0.000 0.865 1049 Q CB 0.066 28.643 28.738 -0.269 0.000 0.922 1049 Q HN 0.392 nan 8.270 nan 0.000 0.445 1050 L N -0.844 120.053 121.223 -0.543 0.000 2.554 1050 L HA 0.101 4.405 4.340 -0.059 0.000 0.226 1050 L C 1.115 177.729 176.870 -0.427 0.000 1.137 1050 L CA 0.409 54.856 54.840 -0.654 0.000 0.863 1050 L CB -0.147 41.394 42.059 -0.863 0.000 0.985 1050 L HN 0.366 nan 8.230 nan 0.000 0.451 1051 G N 1.600 110.237 108.800 -0.272 0.000 2.160 1051 G HA2 -0.289 3.635 3.960 -0.059 0.000 0.244 1051 G HA3 -0.289 3.635 3.960 -0.059 0.000 0.244 1051 G C 0.639 175.473 174.900 -0.110 0.000 1.022 1051 G CA 0.525 45.530 45.100 -0.160 0.000 0.741 1051 G HN 0.601 nan 8.290 nan 0.000 0.508 1052 I N -2.868 117.630 120.570 -0.120 0.000 4.102 1052 I HA 0.587 4.722 4.170 -0.059 0.000 0.325 1052 I C 0.534 176.628 176.117 -0.038 0.000 1.471 1052 I CA -0.786 60.481 61.300 -0.055 0.000 1.133 1052 I CB 0.264 38.250 38.000 -0.024 0.000 1.184 1052 I HN 0.065 nan 8.210 nan 0.000 0.451 1053 L N 2.578 123.770 121.223 -0.051 0.000 2.453 1053 L HA 0.278 4.582 4.340 -0.059 0.000 0.272 1053 L C -0.112 176.751 176.870 -0.012 0.000 1.182 1053 L CA 1.104 55.928 54.840 -0.026 0.000 0.858 1053 L CB 0.546 42.587 42.059 -0.031 0.000 1.120 1053 L HN 0.367 nan 8.230 nan 0.000 0.474 1054 Q N 6.009 125.809 119.800 0.000 0.000 2.399 1054 Q HA 0.414 4.719 4.340 -0.059 0.000 0.276 1054 Q C -1.773 174.231 176.000 0.006 0.000 1.098 1054 Q CA -1.644 54.162 55.803 0.004 0.000 0.827 1054 Q CB 1.646 30.390 28.738 0.011 0.000 1.386 1054 Q HN 0.470 nan 8.270 nan 0.000 0.443 1055 P HA -0.142 nan 4.420 nan 0.000 0.223 1055 P C 0.933 178.239 177.300 0.010 0.000 1.151 1055 P CA 1.309 64.413 63.100 0.007 0.000 0.787 1055 P CB 0.084 31.787 31.700 0.005 0.000 0.788 1056 T N -4.519 110.042 114.554 0.012 0.000 3.113 1056 T HA 0.034 4.348 4.350 -0.059 0.000 0.256 1056 T C 0.581 175.292 174.700 0.018 0.000 1.131 1056 T CA -0.076 62.033 62.100 0.014 0.000 1.074 1056 T CB -0.580 68.296 68.868 0.014 0.000 0.944 1056 T HN -0.051 nan 8.240 nan 0.000 0.516 1057 D N 3.143 123.555 120.400 0.020 0.000 2.343 1057 D HA 0.148 4.752 4.640 -0.059 0.000 0.255 1057 D C 1.498 177.814 176.300 0.026 0.000 1.187 1057 D CA 0.226 54.242 54.000 0.026 0.000 0.875 1057 D CB 1.826 42.643 40.800 0.029 0.000 1.136 1057 D HN 0.416 nan 8.370 nan 0.000 0.469 1058 T N -0.149 114.422 114.554 0.029 0.000 3.023 1058 T HA 0.111 4.425 4.350 -0.059 0.000 0.266 1058 T C 1.494 176.215 174.700 0.035 0.000 1.093 1058 T CA 0.699 62.816 62.100 0.028 0.000 1.129 1058 T CB 0.229 69.112 68.868 0.026 0.000 0.899 1058 T HN 0.584 nan 8.240 nan 0.000 0.491 1059 G N 1.063 109.889 108.800 0.044 0.000 2.238 1059 G HA2 -0.146 3.779 3.960 -0.059 0.000 0.217 1059 G HA3 -0.146 3.779 3.960 -0.059 0.000 0.217 1059 G C -0.027 174.909 174.900 0.060 0.000 0.996 1059 G CA -0.149 44.986 45.100 0.058 0.000 0.632 1059 G HN 0.524 nan 8.290 nan 0.000 0.503 1060 I N 3.046 123.644 120.570 0.047 0.000 2.396 1060 I HA 0.334 4.468 4.170 -0.059 0.000 0.289 1060 I C 1.701 177.849 176.117 0.052 0.000 1.056 1060 I CA 1.137 62.461 61.300 0.040 0.000 1.365 1060 I CB 0.667 38.683 38.000 0.027 0.000 1.407 1060 I HN 0.322 nan 8.210 nan 0.000 0.509 1061 T N 1.385 115.976 114.554 0.061 0.000 3.044 1061 T HA 0.174 4.488 4.350 -0.059 0.000 0.260 1061 T C 0.686 175.431 174.700 0.074 0.000 1.019 1061 T CA -0.423 61.727 62.100 0.082 0.000 0.921 1061 T CB -0.201 68.741 68.868 0.122 0.000 1.053 1061 T HN 0.466 nan 8.240 nan 0.000 0.533 1062 N N 2.445 121.175 118.700 0.050 0.000 2.412 1062 N HA 0.324 5.029 4.740 -0.059 0.000 0.254 1062 N C 0.227 175.768 175.510 0.051 0.000 1.232 1062 N CA 0.129 53.207 53.050 0.047 0.000 0.880 1062 N CB 0.715 39.213 38.487 0.018 0.000 1.076 1062 N HN 0.527 nan 8.380 nan 0.000 0.458 1063 A N 3.569 126.424 122.820 0.059 0.000 2.386 1063 A HA 0.297 4.581 4.320 -0.059 0.000 0.248 1063 A C -1.922 175.675 177.584 0.022 0.000 1.082 1063 A CA -1.025 51.035 52.037 0.039 0.000 0.789 1063 A CB -0.276 18.744 19.000 0.033 0.000 1.025 1063 A HN 0.440 nan 8.150 nan 0.000 0.490 1064 P HA 0.211 nan 4.420 nan 0.000 0.264 1064 P C -0.199 177.090 177.300 -0.018 0.000 1.183 1064 P CA 0.461 63.559 63.100 -0.005 0.000 0.763 1064 P CB 0.366 32.060 31.700 -0.009 0.000 0.807 1065 A N 3.104 125.908 122.820 -0.028 0.000 2.522 1065 A HA 0.419 4.703 4.320 -0.059 0.000 0.256 1065 A C 1.575 179.111 177.584 -0.079 0.000 1.086 1065 A CA 0.779 52.784 52.037 -0.054 0.000 0.763 1065 A CB -1.328 17.634 19.000 -0.064 0.000 1.024 1065 A HN 0.889 nan 8.150 nan 0.000 0.502 1066 G N 1.426 110.165 108.800 -0.101 0.000 2.234 1066 G HA2 -0.205 3.719 3.960 -0.059 0.000 0.235 1066 G HA3 -0.205 3.719 3.960 -0.059 0.000 0.235 1066 G C 0.744 175.593 174.900 -0.086 0.000 0.997 1066 G CA 0.540 45.571 45.100 -0.115 0.000 0.623 1066 G HN 1.715 nan 8.290 nan 0.000 0.514 1067 S N 0.542 116.207 115.700 -0.059 0.000 2.565 1067 S HA 0.623 5.057 4.470 -0.059 0.000 0.276 1067 S C 1.474 176.051 174.600 -0.038 0.000 1.326 1067 S CA 0.834 59.010 58.200 -0.041 0.000 1.045 1067 S CB 1.243 64.430 63.200 -0.023 0.000 0.918 1067 S HN 1.594 nan 8.310 nan 0.000 0.505 1068 A N 3.702 126.503 122.820 -0.033 0.000 2.278 1068 A HA 0.284 4.568 4.320 -0.059 0.000 0.212 1068 A C 0.285 177.867 177.584 -0.005 0.000 1.213 1068 A CA 0.108 52.129 52.037 -0.026 0.000 0.840 1068 A CB -0.104 18.878 19.000 -0.030 0.000 0.866 1068 A HN 0.755 nan 8.150 nan 0.000 0.489 1069 Q N -0.351 119.451 119.800 0.003 0.000 2.339 1069 Q HA 0.568 4.873 4.340 -0.059 0.000 0.268 1069 Q C 0.200 176.218 176.000 0.030 0.000 1.027 1069 Q CA 0.266 56.080 55.803 0.018 0.000 0.759 1069 Q CB 1.852 30.598 28.738 0.013 0.000 1.244 1069 Q HN 0.385 nan 8.270 nan 0.000 0.464 1070 G N 0.472 109.302 108.800 0.050 0.000 2.820 1070 G HA2 0.348 4.272 3.960 -0.059 0.000 0.291 1070 G HA3 0.348 4.272 3.960 -0.059 0.000 0.291 1070 G C 0.196 175.142 174.900 0.077 0.000 1.323 1070 G CA -0.602 44.536 45.100 0.064 0.000 1.055 1070 G HN 0.514 nan 8.290 nan 0.000 0.520 1071 R N -0.715 119.837 120.500 0.087 0.000 2.092 1071 R HA 0.069 4.373 4.340 -0.059 0.000 0.231 1071 R C 1.114 177.489 176.300 0.125 0.000 1.119 1071 R CA 0.695 56.851 56.100 0.093 0.000 0.970 1071 R CB -0.810 29.546 30.300 0.093 0.000 0.864 1071 R HN 0.440 nan 8.270 nan 0.000 0.440 1072 I N 3.163 123.831 120.570 0.164 0.000 2.517 1072 I HA 0.111 4.245 4.170 -0.059 0.000 0.285 1072 I C -1.835 174.398 176.117 0.192 0.000 1.106 1072 I CA -1.917 59.516 61.300 0.222 0.000 1.402 1072 I CB 0.728 38.908 38.000 0.300 0.000 1.399 1072 I HN 0.107 nan 8.210 nan 0.000 0.535 1073 P HA 0.092 nan 4.420 nan 0.000 0.267 1073 P C 0.375 177.722 177.300 0.078 0.000 1.200 1073 P CA -0.148 63.015 63.100 0.106 0.000 0.772 1073 P CB 0.547 32.292 31.700 0.075 0.000 0.855 1074 R N 1.592 122.112 120.500 0.033 0.000 2.117 1074 R HA -0.139 4.165 4.340 -0.059 0.000 0.243 1074 R C 1.789 178.085 176.300 -0.007 0.000 1.143 1074 R CA 1.839 57.969 56.100 0.050 0.000 0.968 1074 R CB -1.106 29.215 30.300 0.036 0.000 0.863 1074 R HN 0.457 nan 8.270 nan 0.000 0.444 1075 V N -2.153 117.653 119.914 -0.179 0.000 2.867 1075 V HA -0.157 3.928 4.120 -0.059 0.000 0.260 1075 V C 0.945 176.835 176.094 -0.340 0.000 1.099 1075 V CA 1.381 63.491 62.300 -0.316 0.000 1.122 1075 V CB -0.621 30.897 31.823 -0.508 0.000 0.708 1075 V HN 0.199 nan 8.190 nan 0.000 0.490 1076 Y N 1.431 121.771 120.300 0.067 0.000 2.467 1076 Y HA 0.582 5.110 4.550 -0.037 0.000 0.250 1076 Y C 2.351 178.337 175.900 0.143 0.000 1.155 1076 Y CA -0.435 57.712 58.100 0.078 0.000 1.249 1076 Y CB -0.331 38.160 38.460 0.052 0.000 1.146 1076 Y HN 0.241 nan 8.280 nan 0.000 0.524 1077 G N 0.264 109.213 108.800 0.249 0.000 2.408 1077 G HA2 -0.169 3.755 3.960 -0.059 0.000 0.217 1077 G HA3 -0.169 3.755 3.960 -0.059 0.000 0.217 1077 G C 1.822 176.825 174.900 0.172 0.000 1.150 1077 G CA 0.374 45.650 45.100 0.293 0.000 0.776 1077 G HN 0.260 nan 8.290 nan 0.000 0.542 1078 R N -0.166 120.273 120.500 -0.103 0.000 2.081 1078 R HA -0.075 4.230 4.340 -0.059 0.000 0.235 1078 R C 2.635 178.864 176.300 -0.119 0.000 1.131 1078 R CA 1.464 57.297 56.100 -0.445 0.000 0.960 1078 R CB -0.399 29.583 30.300 -0.530 0.000 0.856 1078 R HN 0.469 nan 8.270 nan 0.000 0.436 1079 Q N 0.523 120.348 119.800 0.042 0.000 2.061 1079 Q HA -0.200 4.105 4.340 -0.059 0.000 0.204 1079 Q C 2.043 178.157 176.000 0.191 0.000 0.984 1079 Q CA 1.877 57.757 55.803 0.128 0.000 0.846 1079 Q CB -0.109 28.746 28.738 0.194 0.000 0.902 1079 Q HN 0.378 nan 8.270 nan 0.000 0.421 1080 A N 0.198 123.175 122.820 0.262 0.000 1.883 1080 A HA -0.216 4.068 4.320 -0.059 0.000 0.217 1080 A C 2.223 179.806 177.584 -0.002 0.000 1.186 1080 A CA 1.968 54.067 52.037 0.104 0.000 0.624 1080 A CB -1.138 17.969 19.000 0.179 0.000 0.822 1080 A HN 0.498 nan 8.150 nan 0.000 0.444 1081 S N -0.755 114.984 115.700 0.064 0.000 2.368 1081 S HA -0.183 4.251 4.470 -0.059 0.000 0.225 1081 S C 1.944 176.515 174.600 -0.049 0.000 1.030 1081 S CA 1.630 59.853 58.200 0.038 0.000 0.999 1081 S CB -0.410 62.917 63.200 0.211 0.000 0.844 1081 S HN 0.544 nan 8.310 nan 0.000 0.459 1082 E N -0.035 120.150 120.200 -0.025 0.000 2.110 1082 E HA -0.120 4.194 4.350 -0.059 0.000 0.193 1082 E C 1.733 178.334 176.600 0.001 0.000 0.988 1082 E CA 0.966 57.351 56.400 -0.025 0.000 0.804 1082 E CB -0.566 29.125 29.700 -0.017 0.000 0.745 1082 E HN 0.749 nan 8.360 nan 0.000 0.458 1083 Y N 1.735 121.957 120.300 -0.130 0.000 2.145 1083 Y HA -0.195 4.326 4.550 -0.048 0.000 0.286 1083 Y C 2.290 178.043 175.900 -0.245 0.000 1.145 1083 Y CA 0.777 58.778 58.100 -0.166 0.000 1.148 1083 Y CB -0.565 37.782 38.460 -0.188 0.000 0.981 1083 Y HN -0.213 nan 8.280 nan 0.000 0.507 1084 V N 0.656 120.290 119.914 -0.465 0.000 2.287 1084 V HA -0.353 3.731 4.120 -0.059 0.000 0.248 1084 V C 2.532 178.316 176.094 -0.515 0.000 1.053 1084 V CA 2.313 64.206 62.300 -0.678 0.000 1.027 1084 V CB -0.755 30.550 31.823 -0.863 0.000 0.646 1084 V HN 0.418 nan 8.190 nan 0.000 0.447 1085 I N -0.406 119.965 120.570 -0.331 0.000 2.226 1085 I HA -0.262 3.873 4.170 -0.059 0.000 0.245 1085 I C 2.727 178.744 176.117 -0.167 0.000 1.100 1085 I CA 1.848 63.019 61.300 -0.215 0.000 1.374 1085 I CB -0.435 37.487 38.000 -0.130 0.000 1.057 1085 I HN 0.235 nan 8.210 nan 0.000 0.413 1086 R N 1.231 121.650 120.500 -0.135 0.000 2.081 1086 R HA -0.172 4.132 4.340 -0.059 0.000 0.235 1086 R C 2.462 178.704 176.300 -0.098 0.000 1.131 1086 R CA 1.464 57.522 56.100 -0.069 0.000 0.960 1086 R CB -0.111 30.201 30.300 0.021 0.000 0.856 1086 R HN 0.239 nan 8.270 nan 0.000 0.436 1087 R N -0.587 119.770 120.500 -0.239 0.000 2.083 1087 R HA -0.093 4.212 4.340 -0.059 0.000 0.237 1087 R C 2.427 178.695 176.300 -0.053 0.000 1.137 1087 R CA 1.572 57.541 56.100 -0.219 0.000 0.951 1087 R CB -0.654 29.303 30.300 -0.572 0.000 0.851 1087 R HN 0.429 nan 8.270 nan 0.000 0.434 1088 G N 0.712 109.422 108.800 -0.150 0.000 2.421 1088 G HA2 -0.238 3.686 3.960 -0.059 0.000 0.216 1088 G HA3 -0.238 3.686 3.960 -0.059 0.000 0.216 1088 G C 1.424 176.282 174.900 -0.070 0.000 1.171 1088 G CA 0.593 45.630 45.100 -0.105 0.000 0.775 1088 G HN 0.093 nan 8.290 nan 0.000 0.543 1089 M N 1.987 121.549 119.600 -0.064 0.000 2.296 1089 M HA -0.064 4.380 4.480 -0.059 0.000 0.265 1089 M C 2.871 179.166 176.300 -0.008 0.000 1.064 1089 M CA 1.492 56.771 55.300 -0.034 0.000 1.109 1089 M CB -0.736 31.843 32.600 -0.034 0.000 1.396 1089 M HN 0.447 nan 8.290 nan 0.000 0.430 1090 S N 0.055 115.759 115.700 0.008 0.000 2.469 1090 S HA -0.123 4.311 4.470 -0.059 0.000 0.238 1090 S C 1.533 176.157 174.600 0.040 0.000 0.998 1090 S CA 0.758 58.978 58.200 0.034 0.000 0.957 1090 S CB -0.235 63.001 63.200 0.059 0.000 0.764 1090 S HN 0.469 nan 8.310 nan 0.000 0.514 1091 Q N 0.538 120.355 119.800 0.027 0.000 2.360 1091 Q HA 0.385 4.689 4.340 -0.059 0.000 0.202 1091 Q C 0.354 176.379 176.000 0.043 0.000 0.915 1091 Q CA -0.145 55.681 55.803 0.038 0.000 0.943 1091 Q CB -0.254 28.470 28.738 -0.024 0.000 1.064 1091 Q HN 0.631 nan 8.270 nan 0.000 0.511 1092 I N 0.963 121.548 120.570 0.024 0.000 2.826 1092 I HA -0.119 4.016 4.170 -0.059 0.000 0.295 1092 I C 1.330 177.474 176.117 0.045 0.000 1.213 1092 I CA 1.388 62.708 61.300 0.032 0.000 1.436 1092 I CB 0.226 38.239 38.000 0.021 0.000 1.348 1092 I HN 0.441 nan 8.210 nan 0.000 0.570 1093 G N 3.966 112.800 108.800 0.056 0.000 2.213 1093 G HA2 -0.221 3.703 3.960 -0.059 0.000 0.236 1093 G HA3 -0.221 3.703 3.960 -0.059 0.000 0.236 1093 G C 0.188 175.129 174.900 0.068 0.000 0.991 1093 G CA -0.131 45.002 45.100 0.055 0.000 0.629 1093 G HN 0.465 nan 8.290 nan 0.000 0.517 1094 V N 2.997 122.967 119.914 0.093 0.000 2.637 1094 V HA 0.375 4.459 4.120 -0.059 0.000 0.296 1094 V C -1.326 174.842 176.094 0.124 0.000 1.046 1094 V CA -0.902 61.461 62.300 0.105 0.000 1.066 1094 V CB 1.195 33.120 31.823 0.171 0.000 0.968 1094 V HN 0.152 nan 8.190 nan 0.000 0.483 1095 P HA 0.062 nan 4.420 nan 0.000 0.269 1095 P C -0.730 176.674 177.300 0.173 0.000 1.209 1095 P CA -0.122 63.050 63.100 0.120 0.000 0.776 1095 P CB 0.256 32.001 31.700 0.075 0.000 0.876 1096 Y N 2.084 122.444 120.300 0.100 0.000 2.497 1096 Y HA 0.265 4.780 4.550 -0.059 0.000 0.334 1096 Y C 0.382 176.350 175.900 0.114 0.000 1.199 1096 Y CA 1.057 59.234 58.100 0.129 0.000 1.425 1096 Y CB 0.512 39.048 38.460 0.127 0.000 1.291 1096 Y HN 0.265 nan 8.280 nan 0.000 0.562 1097 S N 7.531 122.990 115.700 -0.401 0.000 2.668 1097 S HA 0.135 4.570 4.470 -0.059 0.000 0.277 1097 S C -1.382 172.997 174.600 -0.368 0.000 1.170 1097 S CA -0.814 57.263 58.200 -0.205 0.000 0.994 1097 S CB 0.230 63.373 63.200 -0.095 0.000 1.051 1097 S HN 0.840 nan 8.310 nan 0.000 0.484 1098 W N 5.207 126.354 121.300 -0.255 0.000 2.397 1098 W HA 0.349 4.974 4.660 -0.058 0.000 0.327 1098 W C 0.958 177.424 176.519 -0.089 0.000 1.421 1098 W CA 1.618 58.897 57.345 -0.111 0.000 1.288 1098 W CB -0.044 29.468 29.460 0.087 0.000 1.312 1098 W HN 1.373 nan 8.180 nan 0.000 0.559 1099 G N 3.934 112.441 108.800 -0.489 0.000 2.184 1099 G HA2 -0.255 3.669 3.960 -0.059 0.000 0.264 1099 G HA3 -0.255 3.669 3.960 -0.059 0.000 0.264 1099 G C 0.379 175.197 174.900 -0.137 0.000 0.975 1099 G CA 0.084 44.952 45.100 -0.387 0.000 0.642 1099 G HN 1.036 nan 8.290 nan 0.000 0.536 1100 G N -0.519 108.239 108.800 -0.069 0.000 2.444 1100 G HA2 0.791 4.715 3.960 -0.059 0.000 0.268 1100 G HA3 0.791 4.715 3.960 -0.059 0.000 0.268 1100 G C 0.606 175.552 174.900 0.078 0.000 1.203 1100 G CA 0.781 45.860 45.100 -0.035 0.000 0.835 1100 G HN 1.966 nan 8.290 nan 0.000 0.543 1101 G N 0.770 109.557 108.800 -0.022 0.000 2.674 1101 G HA2 0.380 4.304 3.960 -0.059 0.000 0.686 1101 G HA3 0.380 4.304 3.960 -0.059 0.000 0.686 1101 G C -0.735 174.207 174.900 0.070 0.000 1.195 1101 G CA -0.105 44.963 45.100 -0.054 0.000 0.776 1101 G HN 1.760 nan 8.290 nan 0.000 0.654 1102 N N -1.234 117.510 118.700 0.074 0.000 3.344 1102 N HA 0.816 5.520 4.740 -0.059 0.000 0.296 1102 N C 1.261 176.878 175.510 0.178 0.000 1.571 1102 N CA 0.348 53.457 53.050 0.099 0.000 0.844 1102 N CB 0.681 39.215 38.487 0.078 0.000 1.718 1102 N HN 1.574 nan 8.380 nan 0.000 0.589 1103 A N -0.938 121.965 122.820 0.138 0.000 2.121 1103 A HA 0.231 4.516 4.320 -0.059 0.000 0.218 1103 A C 1.785 179.514 177.584 0.242 0.000 1.154 1103 A CA 1.777 53.907 52.037 0.154 0.000 0.679 1103 A CB -1.304 17.735 19.000 0.066 0.000 0.795 1103 A HN 0.839 nan 8.150 nan 0.000 0.458 1104 A N -1.760 121.184 122.820 0.206 0.000 2.132 1104 A HA 0.507 4.792 4.320 -0.059 0.000 0.213 1104 A C 1.246 178.957 177.584 0.211 0.000 1.154 1104 A CA 1.330 53.482 52.037 0.192 0.000 0.753 1104 A CB -0.355 18.699 19.000 0.090 0.000 0.826 1104 A HN 1.779 nan 8.150 nan 0.000 0.469 1105 G N -1.489 107.391 108.800 0.134 0.000 2.340 1105 G HA2 0.286 4.210 3.960 -0.059 0.000 0.282 1105 G HA3 0.286 4.210 3.960 -0.059 0.000 0.282 1105 G C -3.418 171.209 174.900 -0.455 0.000 1.312 1105 G CA -0.325 44.634 45.100 -0.235 0.000 0.942 1105 G HN 0.029 nan 8.290 nan 0.000 0.495 1106 P HA 0.429 nan 4.420 nan 0.000 0.270 1106 P C -0.059 176.932 177.300 -0.515 0.000 1.223 1106 P CA 0.592 62.982 63.100 -1.183 0.000 0.785 1106 P CB 1.422 32.506 31.700 -1.027 0.000 0.923 1107 S N -0.768 114.694 115.700 -0.396 0.000 2.625 1107 S HA 0.374 4.808 4.470 -0.059 0.000 0.271 1107 S C -0.635 173.878 174.600 -0.146 0.000 1.161 1107 S CA -1.079 57.003 58.200 -0.197 0.000 0.820 1107 S CB 1.244 64.376 63.200 -0.113 0.000 1.137 1107 S HN 0.465 nan 8.310 nan 0.000 0.470 1108 K N 0.389 120.736 120.400 -0.087 0.000 2.485 1108 K HA 0.347 4.631 4.320 -0.059 0.000 0.277 1108 K C 0.726 177.302 176.600 -0.040 0.000 0.990 1108 K CA 0.453 56.708 56.287 -0.053 0.000 0.994 1108 K CB -0.243 32.239 32.500 -0.031 0.000 0.906 1108 K HN 0.790 nan 8.250 nan 0.000 0.488 1109 G N 3.270 112.057 108.800 -0.020 0.000 2.543 1109 G HA2 0.477 4.401 3.960 -0.059 0.000 0.267 1109 G HA3 0.477 4.401 3.960 -0.059 0.000 0.267 1109 G C -0.183 174.741 174.900 0.040 0.000 1.406 1109 G CA -0.673 44.429 45.100 0.004 0.000 1.048 1109 G HN 0.794 nan 8.290 nan 0.000 0.548 1110 I N -4.187 116.448 120.570 0.109 0.000 3.042 1110 I HA 0.628 4.763 4.170 -0.059 0.000 0.310 1110 I C -0.212 176.041 176.117 0.227 0.000 1.117 1110 I CA -0.772 60.607 61.300 0.133 0.000 1.003 1110 I CB 2.372 40.436 38.000 0.106 0.000 1.228 1110 I HN 0.547 nan 8.210 nan 0.000 0.443 1111 D N 1.616 122.093 120.400 0.128 0.000 3.996 1111 D HA -0.308 4.297 4.640 -0.059 0.000 0.140 1111 D C 1.354 177.678 176.300 0.040 0.000 0.829 1111 D CA 1.974 56.019 54.000 0.074 0.000 1.111 1111 D CB -1.104 39.746 40.800 0.084 0.000 0.516 1111 D HN 0.719 nan 8.370 nan 0.000 0.517 1112 S N -0.402 115.284 115.700 -0.024 0.000 2.374 1112 S HA -0.109 4.325 4.470 -0.059 0.000 0.227 1112 S C 1.715 176.350 174.600 0.059 0.000 1.037 1112 S CA 2.218 60.393 58.200 -0.042 0.000 1.024 1112 S CB -0.581 62.506 63.200 -0.189 0.000 0.861 1112 S HN 0.546 nan 8.310 nan 0.000 0.456 1113 G N -0.240 108.654 108.800 0.156 0.000 3.026 1113 G HA2 0.326 4.250 3.960 -0.059 0.000 0.208 1113 G HA3 0.326 4.250 3.960 -0.059 0.000 0.208 1113 G C 1.215 176.164 174.900 0.081 0.000 1.169 1113 G CA 0.569 45.760 45.100 0.151 0.000 0.788 1113 G HN 0.529 nan 8.290 nan 0.000 0.533 1114 A N 0.424 123.283 122.820 0.065 0.000 2.076 1114 A HA 0.190 4.474 4.320 -0.059 0.000 0.220 1114 A C 2.248 179.843 177.584 0.019 0.000 1.160 1114 A CA 1.663 53.722 52.037 0.036 0.000 0.653 1114 A CB -0.171 18.848 19.000 0.030 0.000 0.801 1114 A HN 0.486 nan 8.150 nan 0.000 0.455 1115 G N -1.691 107.121 108.800 0.020 0.000 3.502 1115 G HA2 0.411 4.336 3.960 -0.059 0.000 0.267 1115 G HA3 0.411 4.336 3.960 -0.059 0.000 0.267 1115 G C 0.016 174.920 174.900 0.007 0.000 1.090 1115 G CA 0.424 45.530 45.100 0.009 0.000 0.795 1115 G HN 0.266 nan 8.290 nan 0.000 0.535 1116 T N 0.698 115.257 114.554 0.009 0.000 2.841 1116 T HA 0.413 4.727 4.350 -0.059 0.000 0.285 1116 T C -0.521 174.161 174.700 -0.030 0.000 0.991 1116 T CA -0.338 61.763 62.100 0.002 0.000 0.966 1116 T CB 2.560 71.447 68.868 0.031 0.000 0.962 1116 T HN -0.129 nan 8.240 nan 0.000 0.438 1117 V N 3.515 123.397 119.914 -0.052 0.000 2.432 1117 V HA 0.795 4.880 4.120 -0.059 0.000 0.271 1117 V C 0.820 176.828 176.094 -0.143 0.000 1.046 1117 V CA 0.319 62.556 62.300 -0.105 0.000 0.945 1117 V CB 0.697 32.458 31.823 -0.103 0.000 0.992 1117 V HN 1.165 nan 8.190 nan 0.000 0.471 1118 G N 4.106 112.770 108.800 -0.228 0.000 2.450 1118 G HA2 0.552 4.477 3.960 -0.059 0.000 0.273 1118 G HA3 0.552 4.477 3.960 -0.059 0.000 0.273 1118 G C -1.887 172.741 174.900 -0.454 0.000 1.221 1118 G CA -0.525 44.414 45.100 -0.268 0.000 0.900 1118 G HN 0.285 nan 8.290 nan 0.000 0.483 1119 F N 1.504 121.381 119.950 -0.122 0.000 2.532 1119 F HA 0.539 5.030 4.527 -0.060 0.000 0.321 1119 F C 0.011 175.641 175.800 -0.283 0.000 1.089 1119 F CA -0.578 57.337 58.000 -0.142 0.000 0.926 1119 F CB 2.389 41.335 39.000 -0.092 0.000 1.168 1119 F HN 0.626 nan 8.300 nan 0.000 0.459 1120 D N -0.047 120.324 120.400 -0.048 0.000 2.549 1120 D HA 0.189 4.794 4.640 -0.059 0.000 0.270 1120 D C 1.291 177.645 176.300 0.090 0.000 1.181 1120 D CA -0.555 53.336 54.000 -0.181 0.000 1.070 1120 D CB 0.173 40.814 40.800 -0.265 0.000 1.154 1120 D HN 0.603 nan 8.370 nan 0.000 0.602 1121 C N -0.518 118.886 119.300 0.173 0.000 2.413 1121 C HA -0.103 4.321 4.460 -0.059 0.000 0.277 1121 C C 2.695 177.675 174.990 -0.016 0.000 1.228 1121 C CA 1.436 60.509 59.018 0.092 0.000 1.731 1121 C CB -1.770 26.016 27.740 0.077 0.000 2.042 1121 C HN 0.686 nan 8.230 nan 0.000 0.468 1122 S N 1.674 117.387 115.700 0.022 0.000 2.406 1122 S HA 0.110 4.544 4.470 -0.059 0.000 0.228 1122 S C 2.031 176.542 174.600 -0.148 0.000 1.020 1122 S CA 1.330 59.524 58.200 -0.011 0.000 0.965 1122 S CB -1.260 62.009 63.200 0.115 0.000 0.798 1122 S HN 0.805 nan 8.310 nan 0.000 0.488 1123 G N 2.018 110.697 108.800 -0.203 0.000 2.418 1123 G HA2 -0.103 3.821 3.960 -0.059 0.000 0.217 1123 G HA3 -0.103 3.821 3.960 -0.059 0.000 0.217 1123 G C 1.350 176.244 174.900 -0.010 0.000 1.158 1123 G CA 0.946 45.866 45.100 -0.300 0.000 0.771 1123 G HN 0.466 nan 8.290 nan 0.000 0.545 1124 L N 0.837 121.998 121.223 -0.103 0.000 2.046 1124 L HA -0.008 4.297 4.340 -0.059 0.000 0.208 1124 L C 2.907 179.660 176.870 -0.195 0.000 1.077 1124 L CA 1.432 55.999 54.840 -0.456 0.000 0.747 1124 L CB -0.511 41.284 42.059 -0.439 0.000 0.896 1124 L HN 0.081 nan 8.230 nan 0.000 0.432 1125 V N 0.112 119.971 119.914 -0.091 0.000 2.295 1125 V HA -0.276 3.808 4.120 -0.059 0.000 0.246 1125 V C 2.592 178.734 176.094 0.080 0.000 1.049 1125 V CA 1.907 64.227 62.300 0.033 0.000 1.024 1125 V CB -0.912 30.922 31.823 0.018 0.000 0.648 1125 V HN 0.666 nan 8.190 nan 0.000 0.447 1126 L N -0.259 120.953 121.223 -0.019 0.000 2.046 1126 L HA -0.177 4.127 4.340 -0.059 0.000 0.208 1126 L C 2.413 179.284 176.870 0.001 0.000 1.077 1126 L CA 2.367 57.189 54.840 -0.030 0.000 0.747 1126 L CB -1.596 40.408 42.059 -0.091 0.000 0.896 1126 L HN 0.368 nan 8.230 nan 0.000 0.432 1127 Y N 1.015 121.271 120.300 -0.073 0.000 2.128 1127 Y HA -0.226 4.289 4.550 -0.057 0.000 0.284 1127 Y C 2.553 178.373 175.900 -0.134 0.000 1.154 1127 Y CA 1.888 59.956 58.100 -0.053 0.000 1.149 1127 Y CB -0.727 37.751 38.460 0.030 0.000 0.976 1127 Y HN 0.336 nan 8.280 nan 0.000 0.505 1128 S N 0.231 115.710 115.700 -0.369 0.000 2.348 1128 S HA -0.180 4.254 4.470 -0.059 0.000 0.221 1128 S C 1.758 175.991 174.600 -0.613 0.000 1.033 1128 S CA 1.682 59.537 58.200 -0.574 0.000 1.010 1128 S CB -0.827 62.130 63.200 -0.405 0.000 0.891 1128 S HN 0.487 nan 8.310 nan 0.000 0.442 1129 F N 1.812 121.564 119.950 -0.329 0.000 2.293 1129 F HA 0.050 4.541 4.527 -0.060 0.000 0.300 1129 F C 2.440 178.067 175.800 -0.289 0.000 1.086 1129 F CA 0.525 58.355 58.000 -0.283 0.000 1.375 1129 F CB -0.566 38.281 39.000 -0.257 0.000 1.045 1129 F HN 0.171 nan 8.300 nan 0.000 0.516 1130 A N 0.204 122.929 122.820 -0.159 0.000 2.019 1130 A HA -0.090 4.195 4.320 -0.059 0.000 0.219 1130 A C 2.544 180.019 177.584 -0.183 0.000 1.164 1130 A CA 1.546 53.499 52.037 -0.140 0.000 0.644 1130 A CB -1.530 17.396 19.000 -0.123 0.000 0.805 1130 A HN 0.396 nan 8.150 nan 0.000 0.449 1131 G N -0.427 108.169 108.800 -0.339 0.000 2.470 1131 G HA2 -0.031 3.893 3.960 -0.059 0.000 0.220 1131 G HA3 -0.031 3.893 3.960 -0.059 0.000 0.220 1131 G C 1.162 175.977 174.900 -0.141 0.000 1.121 1131 G CA 1.489 46.420 45.100 -0.281 0.000 0.766 1131 G HN 1.154 nan 8.290 nan 0.000 0.553 1132 V N -3.519 116.246 119.914 -0.248 0.000 3.214 1132 V HA 0.654 4.738 4.120 -0.059 0.000 0.330 1132 V C 1.388 177.452 176.094 -0.049 0.000 1.403 1132 V CA 0.347 62.452 62.300 -0.325 0.000 1.143 1132 V CB -0.304 31.145 31.823 -0.622 0.000 1.098 1132 V HN 0.965 nan 8.190 nan 0.000 0.463 1133 G N 0.957 109.749 108.800 -0.013 0.000 2.176 1133 G HA2 -0.200 3.724 3.960 -0.059 0.000 0.253 1133 G HA3 -0.200 3.724 3.960 -0.059 0.000 0.253 1133 G C -0.057 174.854 174.900 0.020 0.000 0.979 1133 G CA 0.174 45.292 45.100 0.031 0.000 0.641 1133 G HN 0.488 nan 8.290 nan 0.000 0.530 1134 I N 1.471 122.048 120.570 0.012 0.000 2.347 1134 I HA 0.218 4.352 4.170 -0.059 0.000 0.294 1134 I C 0.765 176.842 176.117 -0.067 0.000 1.090 1134 I CA -0.121 61.172 61.300 -0.011 0.000 1.314 1134 I CB 0.979 39.006 38.000 0.044 0.000 1.423 1134 I HN 0.154 nan 8.210 nan 0.000 0.503 1135 K N 7.929 128.283 120.400 -0.076 0.000 2.262 1135 K HA 0.558 4.842 4.320 -0.059 0.000 0.282 1135 K C -1.203 175.324 176.600 -0.123 0.000 1.066 1135 K CA -0.410 55.834 56.287 -0.071 0.000 0.901 1135 K CB 0.731 33.213 32.500 -0.030 0.000 1.089 1135 K HN 0.516 nan 8.250 nan 0.000 0.476 1136 L N 6.215 127.362 121.223 -0.127 0.000 2.381 1136 L HA 0.553 4.858 4.340 -0.059 0.000 0.268 1136 L C -2.069 174.778 176.870 -0.038 0.000 0.997 1136 L CA -2.401 52.353 54.840 -0.144 0.000 0.818 1136 L CB 1.969 43.877 42.059 -0.252 0.000 1.310 1136 L HN 0.649 nan 8.230 nan 0.000 0.416 1137 P HA 0.020 nan 4.420 nan 0.000 0.274 1137 P C -0.849 176.539 177.300 0.147 0.000 1.231 1137 P CA -0.122 63.032 63.100 0.091 0.000 0.790 1137 P CB 0.546 32.316 31.700 0.116 0.000 0.951 1138 H N 1.621 120.740 119.070 0.082 0.000 2.799 1138 H HA 0.209 4.729 4.556 -0.059 0.000 0.225 1138 H C -1.150 174.278 175.328 0.168 0.000 1.904 1138 H CA -0.428 55.672 56.048 0.086 0.000 1.344 1138 H CB -0.640 29.151 29.762 0.049 0.000 1.744 1138 H HN 0.271 nan 8.280 nan 0.000 0.542 1139 Y N 1.548 121.971 120.300 0.204 0.000 2.314 1139 Y HA 0.054 4.569 4.550 -0.060 0.000 0.317 1139 Y C 0.554 176.561 175.900 0.180 0.000 1.234 1139 Y CA -1.035 57.153 58.100 0.146 0.000 1.111 1139 Y CB 0.685 39.204 38.460 0.098 0.000 1.283 1139 Y HN 0.324 nan 8.280 nan 0.000 0.418 1140 S N 2.335 117.913 115.700 -0.204 0.000 2.383 1140 S HA -0.109 4.325 4.470 -0.059 0.000 0.229 1140 S C 1.893 176.335 174.600 -0.264 0.000 1.030 1140 S CA 1.554 59.695 58.200 -0.098 0.000 1.002 1140 S CB -0.756 62.460 63.200 0.026 0.000 0.829 1140 S HN 1.050 nan 8.310 nan 0.000 0.467 1141 G N 0.940 109.081 108.800 -1.097 0.000 2.422 1141 G HA2 -0.094 3.830 3.960 -0.059 0.000 0.218 1141 G HA3 -0.094 3.830 3.960 -0.059 0.000 0.218 1141 G C 1.585 176.358 174.900 -0.212 0.000 1.146 1141 G CA 0.917 45.663 45.100 -0.589 0.000 0.769 1141 G HN 0.594 nan 8.290 nan 0.000 0.547 1142 S N 0.316 115.923 115.700 -0.155 0.000 2.387 1142 S HA -0.083 4.351 4.470 -0.059 0.000 0.226 1142 S C 2.337 176.975 174.600 0.063 0.000 1.026 1142 S CA 1.048 59.301 58.200 0.088 0.000 0.972 1142 S CB -0.182 63.153 63.200 0.224 0.000 0.814 1142 S HN 0.519 nan 8.310 nan 0.000 0.477 1143 Q N -0.320 119.541 119.800 0.101 0.000 2.135 1143 Q HA -0.164 4.140 4.340 -0.059 0.000 0.204 1143 Q C 1.773 177.858 176.000 0.141 0.000 0.981 1143 Q CA 1.493 57.424 55.803 0.213 0.000 0.856 1143 Q CB -0.321 28.643 28.738 0.377 0.000 0.902 1143 Q HN 0.610 nan 8.270 nan 0.000 0.425 1144 Y N 1.642 121.748 120.300 -0.324 0.000 2.333 1144 Y HA -0.144 4.370 4.550 -0.060 0.000 0.290 1144 Y C 1.346 177.000 175.900 -0.410 0.000 1.144 1144 Y CA 1.057 58.652 58.100 -0.842 0.000 1.228 1144 Y CB 0.059 37.956 38.460 -0.937 0.000 0.985 1144 Y HN 0.121 nan 8.280 nan 0.000 0.542 1145 N N 0.029 118.607 118.700 -0.204 0.000 2.412 1145 N HA 0.072 4.777 4.740 -0.059 0.000 0.184 1145 N C -0.048 175.373 175.510 -0.149 0.000 1.101 1145 N CA 0.444 53.374 53.050 -0.200 0.000 0.881 1145 N CB 0.171 38.610 38.487 -0.081 0.000 0.969 1145 N HN 0.290 nan 8.380 nan 0.000 0.459 1146 L N -0.955 120.224 121.223 -0.074 0.000 2.376 1146 L HA 0.551 4.855 4.340 -0.059 0.000 0.267 1146 L C 1.334 178.207 176.870 0.004 0.000 1.035 1146 L CA -0.614 54.240 54.840 0.023 0.000 0.800 1146 L CB 0.667 42.797 42.059 0.119 0.000 1.290 1146 L HN 0.158 nan 8.230 nan 0.000 0.462 1147 G N 0.765 109.602 108.800 0.061 0.000 2.645 1147 G HA2 -0.276 3.649 3.960 -0.059 0.000 0.246 1147 G HA3 -0.276 3.649 3.960 -0.059 0.000 0.246 1147 G C -0.583 174.197 174.900 -0.201 0.000 1.322 1147 G CA -0.116 44.930 45.100 -0.090 0.000 0.898 1147 G HN 0.758 nan 8.290 nan 0.000 0.573 1148 R N -0.009 120.336 120.500 -0.259 0.000 2.480 1148 R HA 0.494 4.798 4.340 -0.059 0.000 0.306 1148 R C -0.205 175.944 176.300 -0.252 0.000 0.958 1148 R CA -1.001 54.967 56.100 -0.221 0.000 0.861 1148 R CB 0.753 30.962 30.300 -0.152 0.000 1.171 1148 R HN 0.380 nan 8.270 nan 0.000 0.445 1149 K N 4.072 124.308 120.400 -0.273 0.000 2.326 1149 K HA 0.272 4.556 4.320 -0.059 0.000 0.275 1149 K C -0.059 176.480 176.600 -0.102 0.000 1.018 1149 K CA -0.189 55.952 56.287 -0.243 0.000 0.962 1149 K CB 0.612 32.844 32.500 -0.447 0.000 0.953 1149 K HN 0.470 nan 8.250 nan 0.000 0.475 1150 I N 4.279 124.866 120.570 0.029 0.000 2.498 1150 I HA 0.263 4.398 4.170 -0.059 0.000 0.290 1150 I C -2.355 173.876 176.117 0.190 0.000 1.032 1150 I CA -3.025 58.316 61.300 0.069 0.000 1.073 1150 I CB 1.594 39.593 38.000 -0.002 0.000 1.251 1150 I HN 0.175 nan 8.210 nan 0.000 0.426 1151 P HA 0.095 nan 4.420 nan 0.000 0.264 1151 P C 0.800 178.030 177.300 -0.117 0.000 1.183 1151 P CA 0.330 63.406 63.100 -0.041 0.000 0.763 1151 P CB 0.630 32.309 31.700 -0.036 0.000 0.807 1152 S N 1.847 117.405 115.700 -0.237 0.000 2.383 1152 S HA -0.165 4.269 4.470 -0.059 0.000 0.229 1152 S C 1.830 176.333 174.600 -0.161 0.000 1.030 1152 S CA 1.927 60.014 58.200 -0.188 0.000 1.002 1152 S CB -0.806 62.261 63.200 -0.220 0.000 0.829 1152 S HN 0.702 nan 8.310 nan 0.000 0.467 1153 S N 0.633 116.246 115.700 -0.144 0.000 2.500 1153 S HA -0.001 4.434 4.470 -0.059 0.000 0.239 1153 S C 1.262 175.819 174.600 -0.071 0.000 0.989 1153 S CA 0.576 58.714 58.200 -0.103 0.000 0.951 1153 S CB -0.130 63.019 63.200 -0.086 0.000 0.759 1153 S HN 0.336 nan 8.310 nan 0.000 0.523 1154 Q N 1.173 120.936 119.800 -0.063 0.000 2.172 1154 Q HA 0.344 4.648 4.340 -0.059 0.000 0.217 1154 Q C 0.354 176.344 176.000 -0.017 0.000 0.832 1154 Q CA -0.153 55.633 55.803 -0.027 0.000 1.010 1154 Q CB 0.236 28.964 28.738 -0.017 0.000 1.133 1154 Q HN 0.872 nan 8.270 nan 0.000 0.489 1155 M N -0.231 119.332 119.600 -0.063 0.000 2.245 1155 M HA 0.106 4.550 4.480 -0.059 0.000 0.335 1155 M C 0.021 176.407 176.300 0.142 0.000 1.155 1155 M CA 0.730 56.001 55.300 -0.049 0.000 1.055 1155 M CB 0.671 33.092 32.600 -0.298 0.000 1.670 1155 M HN -0.124 nan 8.290 nan 0.000 0.447 1156 R N 2.039 122.684 120.500 0.242 0.000 2.750 1156 R HA 0.447 4.751 4.340 -0.059 0.000 0.281 1156 R C -0.735 175.762 176.300 0.328 0.000 0.972 1156 R CA -0.971 55.293 56.100 0.272 0.000 0.912 1156 R CB 1.641 31.992 30.300 0.085 0.000 1.187 1156 R HN 0.944 nan 8.270 nan 0.000 0.464 1157 R N 1.525 122.105 120.500 0.133 0.000 2.481 1157 R HA -0.074 4.231 4.340 -0.059 0.000 0.291 1157 R C 0.478 176.871 176.300 0.156 0.000 0.934 1157 R CA 2.176 58.271 56.100 -0.008 0.000 1.116 1157 R CB -0.096 30.183 30.300 -0.035 0.000 0.895 1157 R HN 0.932 nan 8.270 nan 0.000 0.410 1158 G N 2.872 111.758 108.800 0.144 0.000 2.234 1158 G HA2 -0.240 3.685 3.960 -0.059 0.000 0.235 1158 G HA3 -0.240 3.685 3.960 -0.059 0.000 0.235 1158 G C -0.260 174.818 174.900 0.297 0.000 0.997 1158 G CA 0.207 45.436 45.100 0.215 0.000 0.623 1158 G HN 0.681 nan 8.290 nan 0.000 0.514 1159 D N 0.022 120.568 120.400 0.243 0.000 2.360 1159 D HA 0.501 5.106 4.640 -0.059 0.000 0.242 1159 D C 0.470 176.898 176.300 0.213 0.000 1.184 1159 D CA 0.111 54.222 54.000 0.186 0.000 0.930 1159 D CB 1.618 42.495 40.800 0.129 0.000 1.161 1159 D HN 0.231 nan 8.370 nan 0.000 0.447 1160 V N 1.851 121.847 119.914 0.136 0.000 2.409 1160 V HA 0.345 4.430 4.120 -0.059 0.000 0.291 1160 V C 0.274 176.391 176.094 0.038 0.000 1.020 1160 V CA -0.697 61.656 62.300 0.089 0.000 0.848 1160 V CB 1.272 33.171 31.823 0.126 0.000 0.990 1160 V HN 0.312 nan 8.190 nan 0.000 0.430 1161 I N 5.095 125.600 120.570 -0.107 0.000 2.385 1161 I HA 0.508 4.642 4.170 -0.059 0.000 0.294 1161 I C -0.664 175.236 176.117 -0.362 0.000 0.988 1161 I CA -0.026 61.200 61.300 -0.123 0.000 1.265 1161 I CB 1.100 39.047 38.000 -0.089 0.000 1.388 1161 I HN 0.415 nan 8.210 nan 0.000 0.480 1162 F N 4.572 124.371 119.950 -0.252 0.000 2.579 1162 F HA 0.600 5.091 4.527 -0.060 0.000 0.324 1162 F C -0.675 174.795 175.800 -0.550 0.000 1.058 1162 F CA -0.675 57.165 58.000 -0.266 0.000 0.944 1162 F CB 1.673 40.468 39.000 -0.341 0.000 1.245 1162 F HN 0.201 nan 8.300 nan 0.000 0.477 1163 Y N 0.027 120.377 120.300 0.083 0.000 2.524 1163 Y HA 0.651 5.165 4.550 -0.060 0.000 0.347 1163 Y C 0.426 176.327 175.900 0.001 0.000 1.005 1163 Y CA -0.997 57.134 58.100 0.052 0.000 1.025 1163 Y CB 2.136 40.689 38.460 0.155 0.000 1.275 1163 Y HN 0.898 nan 8.280 nan 0.000 0.460 1164 G N 2.099 110.923 108.800 0.041 0.000 2.756 1164 G HA2 -0.127 3.797 3.960 -0.059 0.000 0.678 1164 G HA3 -0.127 3.797 3.960 -0.059 0.000 0.678 1164 G C -3.171 171.519 174.900 -0.350 0.000 1.349 1164 G CA -1.441 43.513 45.100 -0.243 0.000 0.847 1164 G HN 0.449 nan 8.290 nan 0.000 0.548 1165 P HA 0.193 nan 4.420 nan 0.000 0.267 1165 P C 0.531 177.720 177.300 -0.185 0.000 1.205 1165 P CA 0.695 63.600 63.100 -0.325 0.000 0.765 1165 P CB -0.064 31.443 31.700 -0.322 0.000 0.828 1166 N N 1.683 120.291 118.700 -0.153 0.000 2.753 1166 N HA -0.215 4.490 4.740 -0.059 0.000 0.251 1166 N C 0.871 176.217 175.510 -0.272 0.000 1.097 1166 N CA 0.898 53.891 53.050 -0.096 0.000 0.786 1166 N CB -1.718 36.781 38.487 0.020 0.000 1.137 1166 N HN 0.855 nan 8.380 nan 0.000 0.566 1167 G N -0.680 107.844 108.800 -0.461 0.000 2.179 1167 G HA2 -0.365 3.559 3.960 -0.059 0.000 0.257 1167 G HA3 -0.365 3.559 3.960 -0.059 0.000 0.257 1167 G C 0.888 175.760 174.900 -0.048 0.000 1.010 1167 G CA 1.090 45.951 45.100 -0.399 0.000 0.736 1167 G HN 0.982 nan 8.290 nan 0.000 0.513 1168 S N -1.497 114.196 115.700 -0.012 0.000 2.496 1168 S HA 0.081 4.515 4.470 -0.059 0.000 0.224 1168 S C 1.819 176.591 174.600 0.286 0.000 0.996 1168 S CA 1.276 59.536 58.200 0.101 0.000 0.927 1168 S CB 0.156 63.510 63.200 0.256 0.000 0.774 1168 S HN 0.656 nan 8.310 nan 0.000 0.524 1169 Q N 0.308 120.320 119.800 0.353 0.000 2.123 1169 Q HA 0.075 4.379 4.340 -0.059 0.000 0.196 1169 Q C 0.059 176.322 176.000 0.439 0.000 0.958 1169 Q CA 0.965 57.063 55.803 0.492 0.000 0.841 1169 Q CB 0.228 29.337 28.738 0.618 0.000 0.915 1169 Q HN 0.759 nan 8.270 nan 0.000 0.455 1170 H N -1.820 117.405 119.070 0.259 0.000 3.037 1170 H HA 0.526 5.047 4.556 -0.059 0.000 0.336 1170 H C -2.139 173.301 175.328 0.187 0.000 1.323 1170 H CA -0.606 55.559 56.048 0.194 0.000 1.159 1170 H CB 1.902 31.721 29.762 0.094 0.000 1.882 1170 H HN -0.037 nan 8.280 nan 0.000 0.535 1171 V N 3.126 122.787 119.914 -0.421 0.000 2.932 1171 V HA 0.783 4.868 4.120 -0.059 0.000 0.307 1171 V C -1.227 174.544 176.094 -0.538 0.000 1.147 1171 V CA 0.465 62.450 62.300 -0.525 0.000 0.951 1171 V CB 2.021 33.486 31.823 -0.596 0.000 1.031 1171 V HN 1.201 nan 8.190 nan 0.000 0.426 1172 T N 3.671 118.017 114.554 -0.347 0.000 2.816 1172 T HA 0.681 4.996 4.350 -0.059 0.000 0.299 1172 T C -0.945 173.723 174.700 -0.052 0.000 1.230 1172 T CA -0.711 61.296 62.100 -0.155 0.000 1.007 1172 T CB 1.668 70.532 68.868 -0.007 0.000 1.289 1172 T HN 0.595 nan 8.240 nan 0.000 0.508 1173 I N 2.288 122.878 120.570 0.033 0.000 2.339 1173 I HA 0.322 4.456 4.170 -0.059 0.000 0.290 1173 I C -0.697 175.516 176.117 0.160 0.000 0.994 1173 I CA -1.054 60.312 61.300 0.111 0.000 1.191 1173 I CB 1.015 39.067 38.000 0.086 0.000 1.343 1173 I HN 0.632 nan 8.210 nan 0.000 0.458 1174 Y N 6.733 127.064 120.300 0.052 0.000 2.425 1174 Y HA 0.181 4.696 4.550 -0.059 0.000 0.331 1174 Y C 0.491 176.421 175.900 0.050 0.000 1.157 1174 Y CA -0.195 57.935 58.100 0.050 0.000 1.372 1174 Y CB 0.830 39.320 38.460 0.049 0.000 1.253 1174 Y HN 0.481 nan 8.280 nan 0.000 0.536 1175 L N 5.112 126.094 121.223 -0.401 0.000 2.640 1175 L HA 0.342 4.646 4.340 -0.059 0.000 0.230 1175 L C 1.045 177.574 176.870 -0.568 0.000 1.123 1175 L CA 0.325 54.949 54.840 -0.360 0.000 0.900 1175 L CB -0.579 41.378 42.059 -0.170 0.000 1.146 1175 L HN 0.997 nan 8.230 nan 0.000 0.484 1176 G N 0.263 108.279 108.800 -1.305 0.000 2.781 1176 G HA2 -0.258 3.666 3.960 -0.059 0.000 0.683 1176 G HA3 -0.258 3.666 3.960 -0.059 0.000 0.683 1176 G C 0.109 174.792 174.900 -0.362 0.000 1.390 1176 G CA -0.392 44.215 45.100 -0.822 0.000 0.850 1176 G HN 0.307 nan 8.290 nan 0.000 0.557 1177 N N -0.753 117.908 118.700 -0.064 0.000 2.708 1177 N HA -0.140 4.564 4.740 -0.059 0.000 0.249 1177 N C 1.735 177.304 175.510 0.098 0.000 1.097 1177 N CA 2.969 56.038 53.050 0.031 0.000 0.710 1177 N CB -1.258 37.222 38.487 -0.010 0.000 1.032 1177 N HN 2.640 nan 8.380 nan 0.000 0.551 1178 G N -1.031 107.924 108.800 0.259 0.000 2.153 1178 G HA2 -0.335 3.589 3.960 -0.059 0.000 0.252 1178 G HA3 -0.335 3.589 3.960 -0.059 0.000 0.252 1178 G C -0.119 174.924 174.900 0.238 0.000 0.994 1178 G CA 0.869 46.132 45.100 0.273 0.000 0.698 1178 G HN 0.584 nan 8.290 nan 0.000 0.521 1179 Q N -0.640 119.283 119.800 0.204 0.000 2.387 1179 Q HA 0.800 5.104 4.340 -0.059 0.000 0.273 1179 Q C 0.381 176.487 176.000 0.176 0.000 1.089 1179 Q CA -0.753 55.129 55.803 0.131 0.000 0.824 1179 Q CB 1.956 30.718 28.738 0.040 0.000 1.367 1179 Q HN 0.652 nan 8.270 nan 0.000 0.443 1180 M N 0.049 119.742 119.600 0.156 0.000 2.531 1180 M HA 0.583 5.027 4.480 -0.059 0.000 0.286 1180 M C -1.821 174.532 176.300 0.088 0.000 1.232 1180 M CA -1.232 54.164 55.300 0.160 0.000 0.877 1180 M CB 1.810 34.544 32.600 0.224 0.000 1.726 1180 M HN 0.511 nan 8.290 nan 0.000 0.463 1181 L N 2.743 124.001 121.223 0.060 0.000 2.289 1181 L HA 0.662 4.967 4.340 -0.059 0.000 0.285 1181 L C -0.814 176.071 176.870 0.026 0.000 1.049 1181 L CA 0.618 55.473 54.840 0.026 0.000 0.804 1181 L CB 1.109 43.160 42.059 -0.012 0.000 1.195 1181 L HN 0.922 nan 8.230 nan 0.000 0.428 1182 E N 3.935 124.160 120.200 0.043 0.000 2.412 1182 E HA 0.747 5.061 4.350 -0.059 0.000 0.279 1182 E C -1.790 174.878 176.600 0.112 0.000 0.984 1182 E CA -1.235 55.206 56.400 0.068 0.000 0.788 1182 E CB 1.413 31.212 29.700 0.165 0.000 1.277 1182 E HN 0.665 nan 8.360 nan 0.000 0.455 1183 A N 2.695 125.620 122.820 0.175 0.000 2.280 1183 A HA 0.451 4.735 4.320 -0.059 0.000 0.320 1183 A C -1.992 175.880 177.584 0.481 0.000 1.366 1183 A CA -1.470 50.761 52.037 0.323 0.000 0.938 1183 A CB 0.371 19.557 19.000 0.309 0.000 1.157 1183 A HN 0.585 nan 8.150 nan 0.000 0.536 1184 P HA 0.121 nan 4.420 nan 0.000 0.212 1184 P C -0.064 177.014 177.300 -0.370 0.000 1.171 1184 P CA 0.943 64.061 63.100 0.031 0.000 0.892 1184 P CB 0.454 32.134 31.700 -0.033 0.000 0.769 1185 D N -2.520 117.418 120.400 -0.769 0.000 2.710 1185 D HA 0.173 4.777 4.640 -0.059 0.000 0.276 1185 D C -1.111 174.642 176.300 -0.913 0.000 1.267 1185 D CA -0.671 52.691 54.000 -1.063 0.000 0.772 1185 D CB 1.403 41.940 40.800 -0.438 0.000 1.299 1185 D HN -0.313 nan 8.370 nan 0.000 0.421 1186 V N 1.259 120.868 119.914 -0.507 0.000 2.720 1186 V HA 0.396 4.481 4.120 -0.059 0.000 0.307 1186 V C 1.856 177.932 176.094 -0.029 0.000 1.071 1186 V CA 1.430 63.712 62.300 -0.030 0.000 1.199 1186 V CB 0.398 32.252 31.823 0.052 0.000 0.900 1186 V HN 0.990 nan 8.190 nan 0.000 0.494 1187 G N 3.074 111.910 108.800 0.060 0.000 2.225 1187 G HA2 -0.212 3.712 3.960 -0.059 0.000 0.254 1187 G HA3 -0.212 3.712 3.960 -0.059 0.000 0.254 1187 G C -0.048 174.871 174.900 0.032 0.000 0.988 1187 G CA 0.313 45.432 45.100 0.032 0.000 0.625 1187 G HN 0.560 nan 8.290 nan 0.000 0.527 1188 L N -0.627 120.617 121.223 0.035 0.000 2.299 1188 L HA 0.792 5.096 4.340 -0.059 0.000 0.268 1188 L C 0.509 177.446 176.870 0.111 0.000 1.012 1188 L CA -1.199 53.665 54.840 0.040 0.000 0.816 1188 L CB 1.381 43.431 42.059 -0.013 0.000 1.355 1188 L HN 0.014 nan 8.230 nan 0.000 0.457 1189 K N -0.541 119.920 120.400 0.101 0.000 2.400 1189 K HA 0.496 4.780 4.320 -0.059 0.000 0.246 1189 K C -1.259 175.421 176.600 0.133 0.000 0.995 1189 K CA -1.010 55.352 56.287 0.126 0.000 0.840 1189 K CB 2.361 34.913 32.500 0.086 0.000 1.293 1189 K HN 0.119 nan 8.250 nan 0.000 0.445 1190 V N 2.701 122.704 119.914 0.148 0.000 2.720 1190 V HA -0.073 4.012 4.120 -0.059 0.000 0.307 1190 V C 0.370 176.506 176.094 0.071 0.000 1.071 1190 V CA 0.699 63.066 62.300 0.111 0.000 1.199 1190 V CB -0.615 31.259 31.823 0.084 0.000 0.900 1190 V HN 0.817 nan 8.190 nan 0.000 0.494 1191 R N 2.648 123.184 120.500 0.059 0.000 2.734 1191 R HA 0.762 5.067 4.340 -0.059 0.000 0.271 1191 R C -2.050 174.273 176.300 0.038 0.000 1.021 1191 R CA -1.006 55.120 56.100 0.045 0.000 0.893 1191 R CB 1.751 32.078 30.300 0.046 0.000 1.244 1191 R HN 0.260 nan 8.270 nan 0.000 0.464 1192 V N 0.907 120.840 119.914 0.031 0.000 2.439 1192 V HA 0.763 4.847 4.120 -0.059 0.000 0.282 1192 V C -0.056 176.062 176.094 0.040 0.000 1.039 1192 V CA -0.086 62.233 62.300 0.032 0.000 0.913 1192 V CB 0.997 32.832 31.823 0.020 0.000 0.983 1192 V HN 0.946 nan 8.190 nan 0.000 0.460 1193 A N 6.519 129.372 122.820 0.054 0.000 2.556 1193 A HA 0.939 5.223 4.320 -0.059 0.000 0.294 1193 A C -3.088 174.540 177.584 0.073 0.000 1.091 1193 A CA -1.847 50.223 52.037 0.055 0.000 0.704 1193 A CB 1.961 20.991 19.000 0.052 0.000 1.300 1193 A HN 0.609 nan 8.150 nan 0.000 0.406 1194 P HA 0.238 nan 4.420 nan 0.000 0.269 1194 P C -0.168 177.197 177.300 0.107 0.000 1.209 1194 P CA -0.089 63.060 63.100 0.083 0.000 0.776 1194 P CB 0.425 32.161 31.700 0.061 0.000 0.876 1195 V N 4.470 124.467 119.914 0.138 0.000 2.694 1195 V HA -0.047 4.037 4.120 -0.059 0.000 0.306 1195 V C 1.102 177.272 176.094 0.127 0.000 1.054 1195 V CA 0.682 63.072 62.300 0.150 0.000 1.161 1195 V CB -0.454 31.439 31.823 0.116 0.000 0.916 1195 V HN 0.464 nan 8.190 nan 0.000 0.490 1196 R N 2.531 123.141 120.500 0.183 0.000 2.514 1196 R HA 0.407 4.712 4.340 -0.059 0.000 0.301 1196 R C 0.898 177.350 176.300 0.254 0.000 0.962 1196 R CA -0.009 56.196 56.100 0.175 0.000 0.882 1196 R CB 1.492 31.855 30.300 0.105 0.000 1.143 1196 R HN 0.880 nan 8.270 nan 0.000 0.452 1197 T N -1.610 113.036 114.554 0.153 0.000 3.037 1197 T HA 0.154 4.468 4.350 -0.059 0.000 0.252 1197 T C 0.992 175.773 174.700 0.134 0.000 1.073 1197 T CA -0.084 62.079 62.100 0.105 0.000 1.091 1197 T CB 0.356 69.241 68.868 0.028 0.000 0.935 1197 T HN 0.546 nan 8.240 nan 0.000 0.488 1198 A N 0.927 123.840 122.820 0.155 0.000 2.524 1198 A HA 0.532 4.816 4.320 -0.059 0.000 0.250 1198 A C 1.737 179.460 177.584 0.231 0.000 1.078 1198 A CA 0.250 52.371 52.037 0.139 0.000 0.761 1198 A CB -1.131 17.933 19.000 0.107 0.000 1.012 1198 A HN 1.469 nan 8.150 nan 0.000 0.500 1199 G N 1.524 110.418 108.800 0.156 0.000 2.184 1199 G HA2 -0.260 3.664 3.960 -0.059 0.000 0.264 1199 G HA3 -0.260 3.664 3.960 -0.059 0.000 0.264 1199 G C 0.420 175.389 174.900 0.116 0.000 0.975 1199 G CA 0.546 45.746 45.100 0.166 0.000 0.642 1199 G HN 0.786 nan 8.290 nan 0.000 0.536 1200 M N 2.461 122.067 119.600 0.011 0.000 2.238 1200 M HA 0.297 4.741 4.480 -0.059 0.000 0.347 1200 M C 1.594 177.746 176.300 -0.245 0.000 1.173 1200 M CA 0.638 55.733 55.300 -0.341 0.000 1.147 1200 M CB 0.478 32.864 32.600 -0.357 0.000 1.547 1200 M HN 0.479 nan 8.290 nan 0.000 0.455 1201 T N 1.282 115.665 114.554 -0.285 0.000 2.856 1201 T HA 0.212 4.526 4.350 -0.059 0.000 0.306 1201 T C -1.851 172.757 174.700 -0.154 0.000 1.062 1201 T CA -1.282 60.703 62.100 -0.192 0.000 1.083 1201 T CB 0.147 68.857 68.868 -0.264 0.000 0.984 1201 T HN 0.520 nan 8.240 nan 0.000 0.542 1202 P HA 0.119 nan 4.420 nan 0.000 0.245 1202 P C -0.691 176.182 177.300 -0.712 0.000 1.212 1202 P CA 0.479 63.353 63.100 -0.377 0.000 0.774 1202 P CB -0.105 31.364 31.700 -0.384 0.000 0.999 1203 Y N -0.540 119.775 120.300 0.025 0.000 2.499 1203 Y HA 0.357 4.871 4.550 -0.060 0.000 0.347 1203 Y C 0.761 176.709 175.900 0.080 0.000 0.987 1203 Y CA -1.383 56.728 58.100 0.017 0.000 1.044 1203 Y CB 1.857 40.298 38.460 -0.031 0.000 1.245 1203 Y HN -0.302 nan 8.280 nan 0.000 0.461 1204 V N -0.231 119.778 119.914 0.158 0.000 3.234 1204 V HA 0.836 4.921 4.120 -0.059 0.000 0.317 1204 V C -0.707 175.443 176.094 0.093 0.000 1.081 1204 V CA -0.923 61.477 62.300 0.166 0.000 1.037 1204 V CB 1.547 33.405 31.823 0.057 0.000 1.148 1204 V HN 0.478 nan 8.190 nan 0.000 0.453 1205 V N 1.904 121.860 119.914 0.070 0.000 2.555 1205 V HA 0.584 4.668 4.120 -0.059 0.000 0.302 1205 V C -0.008 175.876 176.094 -0.350 0.000 1.038 1205 V CA -0.646 61.522 62.300 -0.220 0.000 0.887 1205 V CB 1.540 33.169 31.823 -0.323 0.000 0.991 1205 V HN 1.011 nan 8.190 nan 0.000 0.434 1206 R N 2.482 122.749 120.500 -0.388 0.000 2.295 1206 R HA 0.417 4.721 4.340 -0.059 0.000 0.324 1206 R C -0.614 175.455 176.300 -0.385 0.000 0.968 1206 R CA -0.344 55.580 56.100 -0.295 0.000 0.837 1206 R CB 0.816 31.022 30.300 -0.157 0.000 1.133 1206 R HN 0.710 nan 8.270 nan 0.000 0.450 1207 Y N 3.667 123.933 120.300 -0.057 0.000 2.507 1207 Y HA 0.310 4.824 4.550 -0.060 0.000 0.263 1207 Y C 0.277 176.203 175.900 0.043 0.000 1.093 1207 Y CA 0.023 58.072 58.100 -0.086 0.000 1.285 1207 Y CB 0.706 38.968 38.460 -0.329 0.000 1.115 1207 Y HN 0.339 nan 8.280 nan 0.000 0.533 1208 I N 0.902 121.614 120.570 0.237 0.000 2.478 1208 I HA 0.234 4.368 4.170 -0.059 0.000 0.287 1208 I C -0.721 175.486 176.117 0.150 0.000 1.042 1208 I CA -0.886 60.558 61.300 0.240 0.000 1.067 1208 I CB 1.716 39.917 38.000 0.335 0.000 1.233 1208 I HN -0.156 nan 8.210 nan 0.000 0.431 1209 E N 6.458 126.730 120.200 0.121 0.000 2.301 1209 E HA 0.460 4.774 4.350 -0.059 0.000 0.275 1209 E C -1.203 175.491 176.600 0.157 0.000 1.030 1209 E CA -0.153 56.275 56.400 0.047 0.000 0.852 1209 E CB 1.973 31.696 29.700 0.040 0.000 1.060 1209 E HN 0.574 nan 8.360 nan 0.000 0.401 1210 Y N 0.000 120.332 120.300 0.053 0.000 2.660 1210 Y HA 0.000 4.515 4.550 -0.059 0.000 0.201 1210 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 1210 Y CB 0.000 38.494 38.460 0.057 0.000 1.050 1210 Y HN 0.000 nan 8.280 nan 0.000 0.758