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 1vf3_1_B DATA FIRST_RESID 1004 DATA SEQUENCE KPVLYYFNGR GKMESIRWLL AAAGVEFEEV FLETREQYEK LLQSGILMFQ DATA SEQUENCE QVPMVEIDGM KLVQTRAILN YIAGKYNLYG KDLKERALID MYVGGTDDLM DATA SEQUENCE GFLLSFPFLS AEDKVKQCAF VVEKATSRYF PAYEKVLKDH GQDFLVGNRL DATA SEQUENCE SWADIHLLEA ILMVEEKKSD ALSGFPLLQA FKKRISSIPT IKKFLAPGSK DATA SEQUENCE RKPISDDKYV ETVRRVLRMY YDVKP 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 1004 K HA 0.000 nan 4.320 nan 0.000 0.191 1004 K C 0.000 176.659 176.600 0.098 0.000 0.988 1004 K CA 0.000 56.332 56.287 0.075 0.000 0.838 1004 K CB 0.000 32.547 32.500 0.078 0.000 1.064 1005 P HA 0.159 nan 4.420 nan 0.000 0.266 1005 P C -0.713 176.669 177.300 0.137 0.000 1.195 1005 P CA 0.060 63.239 63.100 0.132 0.000 0.768 1005 P CB 1.118 32.902 31.700 0.140 0.000 0.838 1006 V N 4.401 124.385 119.914 0.117 0.000 2.444 1006 V HA 0.267 4.387 4.120 0.001 0.000 0.294 1006 V C 0.405 176.549 176.094 0.084 0.000 1.022 1006 V CA -0.689 61.654 62.300 0.071 0.000 0.850 1006 V CB 1.414 33.272 31.823 0.059 0.000 0.992 1006 V HN 0.349 nan 8.190 nan 0.000 0.426 1007 L N 5.180 126.401 121.223 -0.004 0.000 2.257 1007 L HA 0.504 4.844 4.340 0.001 0.000 0.290 1007 L C -1.040 175.816 176.870 -0.024 0.000 1.044 1007 L CA -0.507 54.349 54.840 0.025 0.000 0.810 1007 L CB 0.238 42.274 42.059 -0.038 0.000 1.193 1007 L HN 0.529 nan 8.230 nan 0.000 0.425 1008 Y N 3.820 124.137 120.300 0.029 0.000 2.404 1008 Y HA 0.496 5.047 4.550 0.002 0.000 0.344 1008 Y C -0.162 175.817 175.900 0.131 0.000 0.970 1008 Y CA -0.107 58.012 58.100 0.032 0.000 1.180 1008 Y CB 0.577 39.045 38.460 0.015 0.000 1.138 1008 Y HN 0.429 nan 8.280 nan 0.000 0.510 1009 Y N 1.607 121.929 120.300 0.038 0.000 2.895 1009 Y HA 0.447 4.997 4.550 0.000 0.000 0.339 1009 Y C -1.406 174.527 175.900 0.056 0.000 1.363 1009 Y CA -2.390 55.699 58.100 -0.018 0.000 1.085 1009 Y CB 0.761 39.316 38.460 0.157 0.000 1.500 1009 Y HN 0.285 nan 8.280 nan 0.000 0.442 1010 F N 1.662 121.412 119.950 -0.332 0.000 2.435 1010 F HA 0.190 4.717 4.527 0.000 0.000 0.316 1010 F C 1.066 177.044 175.800 0.297 0.000 1.220 1010 F CA 0.121 58.087 58.000 -0.057 0.000 1.241 1010 F CB 0.267 39.048 39.000 -0.364 0.000 1.234 1010 F HN 0.450 nan 8.300 nan 0.000 0.569 1011 N N 0.190 118.957 118.700 0.111 0.000 3.124 1011 N HA 0.436 5.176 4.740 0.001 0.000 0.284 1011 N C -0.331 175.178 175.510 -0.001 0.000 1.209 1011 N CA -0.129 52.544 53.050 -0.627 0.000 1.149 1011 N CB -0.388 37.377 38.487 -1.203 0.000 1.434 1011 N HN 0.806 nan 8.380 nan 0.000 0.529 1012 G N 0.857 109.818 108.800 0.268 0.000 2.490 1012 G HA2 0.127 4.088 3.960 0.001 0.000 0.308 1012 G HA3 0.127 4.088 3.960 0.001 0.000 0.308 1012 G C -0.014 174.997 174.900 0.186 0.000 1.286 1012 G CA -0.564 44.572 45.100 0.060 0.000 0.825 1012 G HN 0.268 nan 8.290 nan 0.000 0.479 1013 R N -0.401 120.078 120.500 -0.036 0.000 2.056 1013 R HA 0.347 4.687 4.340 0.001 0.000 0.220 1013 R C 1.980 178.423 176.300 0.239 0.000 1.187 1013 R CA 1.321 57.488 56.100 0.112 0.000 0.932 1013 R CB -0.976 29.339 30.300 0.026 0.000 0.821 1013 R HN 1.387 nan 8.270 nan 0.000 0.449 1014 G N 0.890 109.838 108.800 0.247 0.000 2.581 1014 G HA2 -0.399 3.562 3.960 0.001 0.000 0.291 1014 G HA3 -0.399 3.562 3.960 0.001 0.000 0.291 1014 G C 0.381 175.322 174.900 0.068 0.000 1.277 1014 G CA 0.782 46.104 45.100 0.371 0.000 0.959 1014 G HN 0.377 nan 8.290 nan 0.000 0.554 1015 K N -0.785 119.553 120.400 -0.104 0.000 2.365 1015 K HA 0.175 4.495 4.320 0.001 0.000 0.197 1015 K C 2.533 178.987 176.600 -0.242 0.000 1.042 1015 K CA 1.211 57.409 56.287 -0.148 0.000 0.987 1015 K CB -0.065 32.378 32.500 -0.096 0.000 0.779 1015 K HN 0.336 nan 8.250 nan 0.000 0.484 1016 M N 1.090 120.375 119.600 -0.525 0.000 2.349 1016 M HA -0.074 4.406 4.480 0.001 0.000 0.266 1016 M C 1.618 177.893 176.300 -0.041 0.000 1.076 1016 M CA 1.499 56.602 55.300 -0.328 0.000 1.126 1016 M CB 0.071 32.406 32.600 -0.440 0.000 1.392 1016 M HN -0.060 nan 8.290 nan 0.000 0.440 1017 E N -0.397 119.836 120.200 0.056 0.000 2.130 1017 E HA -0.166 4.184 4.350 0.001 0.000 0.196 1017 E C 1.805 178.602 176.600 0.329 0.000 0.998 1017 E CA 2.021 58.568 56.400 0.244 0.000 0.806 1017 E CB -0.324 29.527 29.700 0.252 0.000 0.738 1017 E HN 0.545 nan 8.360 nan 0.000 0.459 1018 S N -0.487 115.315 115.700 0.170 0.000 2.382 1018 S HA -0.083 4.388 4.470 0.001 0.000 0.228 1018 S C 1.891 176.606 174.600 0.193 0.000 1.027 1018 S CA 1.113 59.427 58.200 0.190 0.000 0.991 1018 S CB -0.242 63.080 63.200 0.204 0.000 0.823 1018 S HN 0.306 nan 8.310 nan 0.000 0.469 1019 I N 1.092 121.702 120.570 0.068 0.000 2.252 1019 I HA -0.162 4.008 4.170 0.001 0.000 0.245 1019 I C 2.575 178.602 176.117 -0.150 0.000 1.102 1019 I CA 1.066 62.331 61.300 -0.058 0.000 1.385 1019 I CB -0.296 37.641 38.000 -0.105 0.000 1.064 1019 I HN 0.187 nan 8.210 nan 0.000 0.414 1020 R N -0.234 120.207 120.500 -0.099 0.000 2.096 1020 R HA -0.193 4.147 4.340 0.001 0.000 0.235 1020 R C 2.111 178.260 176.300 -0.251 0.000 1.127 1020 R CA 1.688 57.669 56.100 -0.198 0.000 0.968 1020 R CB -0.400 30.023 30.300 0.204 0.000 0.861 1020 R HN 0.343 nan 8.270 nan 0.000 0.440 1021 W N 0.786 121.948 121.300 -0.230 0.000 2.354 1021 W HA -0.178 4.482 4.660 0.000 0.000 0.315 1021 W C 2.088 178.390 176.519 -0.360 0.000 1.206 1021 W CA 0.843 57.954 57.345 -0.391 0.000 1.290 1021 W CB -0.637 28.809 29.460 -0.023 0.000 1.152 1021 W HN 0.054 nan 8.180 nan 0.000 0.489 1022 L N -0.050 121.196 121.223 0.039 0.000 2.017 1022 L HA -0.144 4.196 4.340 0.001 0.000 0.208 1022 L C 2.173 178.950 176.870 -0.156 0.000 1.073 1022 L CA 1.811 56.622 54.840 -0.049 0.000 0.745 1022 L CB -1.252 40.721 42.059 -0.145 0.000 0.894 1022 L HN -0.010 nan 8.230 nan 0.000 0.432 1023 L N -0.788 120.315 121.223 -0.199 0.000 2.012 1023 L HA -0.242 4.099 4.340 0.001 0.000 0.210 1023 L C 2.651 179.424 176.870 -0.163 0.000 1.073 1023 L CA 1.413 56.145 54.840 -0.180 0.000 0.748 1023 L CB -0.905 41.028 42.059 -0.210 0.000 0.891 1023 L HN 0.381 nan 8.230 nan 0.000 0.431 1024 A N -0.162 122.520 122.820 -0.230 0.000 1.908 1024 A HA -0.203 4.117 4.320 0.001 0.000 0.218 1024 A C 2.464 179.882 177.584 -0.277 0.000 1.181 1024 A CA 1.841 53.684 52.037 -0.323 0.000 0.627 1024 A CB -0.734 17.660 19.000 -1.009 0.000 0.818 1024 A HN 0.438 nan 8.150 nan 0.000 0.445 1025 A N -0.635 122.030 122.820 -0.258 0.000 2.015 1025 A HA 0.296 4.616 4.320 0.001 0.000 0.219 1025 A C 2.198 179.709 177.584 -0.122 0.000 1.163 1025 A CA 1.618 53.579 52.037 -0.126 0.000 0.646 1025 A CB -0.609 18.381 19.000 -0.016 0.000 0.806 1025 A HN 1.067 nan 8.150 nan 0.000 0.448 1026 A N -1.487 121.218 122.820 -0.191 0.000 2.251 1026 A HA 0.433 4.754 4.320 0.001 0.000 0.209 1026 A C 1.558 178.948 177.584 -0.324 0.000 1.187 1026 A CA 0.972 52.845 52.037 -0.273 0.000 0.823 1026 A CB -0.911 17.820 19.000 -0.448 0.000 0.846 1026 A HN 1.848 nan 8.150 nan 0.000 0.486 1027 G N -0.857 107.804 108.800 -0.233 0.000 2.256 1027 G HA2 -0.120 3.840 3.960 0.001 0.000 0.272 1027 G HA3 -0.120 3.840 3.960 0.001 0.000 0.272 1027 G C -0.198 174.570 174.900 -0.220 0.000 1.076 1027 G CA 0.189 45.178 45.100 -0.185 0.000 0.882 1027 G HN 0.909 nan 8.290 nan 0.000 0.497 1028 V N 0.424 120.210 119.914 -0.214 0.000 2.376 1028 V HA 0.359 4.480 4.120 0.001 0.000 0.287 1028 V C 0.521 176.640 176.094 0.043 0.000 1.015 1028 V CA -0.961 61.252 62.300 -0.145 0.000 0.834 1028 V CB 1.524 33.190 31.823 -0.263 0.000 1.001 1028 V HN 0.474 nan 8.190 nan 0.000 0.428 1029 E N 4.557 124.747 120.200 -0.017 0.000 2.383 1029 E HA 0.533 4.883 4.350 0.001 0.000 0.264 1029 E C -0.879 175.734 176.600 0.021 0.000 1.050 1029 E CA 0.027 56.362 56.400 -0.108 0.000 0.896 1029 E CB 1.039 30.665 29.700 -0.123 0.000 0.982 1029 E HN 0.611 nan 8.360 nan 0.000 0.424 1030 F N -1.248 118.687 119.950 -0.026 0.000 2.685 1030 F HA 0.541 5.069 4.527 0.001 0.000 0.315 1030 F C -0.538 175.241 175.800 -0.035 0.000 1.126 1030 F CA -1.243 56.744 58.000 -0.021 0.000 0.950 1030 F CB 1.044 40.036 39.000 -0.014 0.000 1.360 1030 F HN 0.195 nan 8.300 nan 0.000 0.469 1031 E N 0.215 120.533 120.200 0.196 0.000 2.222 1031 E HA 0.513 4.863 4.350 0.001 0.000 0.267 1031 E C -1.369 175.249 176.600 0.030 0.000 0.963 1031 E CA -1.046 55.377 56.400 0.039 0.000 0.837 1031 E CB 2.298 31.978 29.700 -0.034 0.000 1.183 1031 E HN 0.637 nan 8.360 nan 0.000 0.403 1032 E N 0.711 120.818 120.200 -0.154 0.000 2.266 1032 E HA 0.454 4.805 4.350 0.001 0.000 0.268 1032 E C -1.370 174.832 176.600 -0.663 0.000 0.879 1032 E CA -0.787 55.387 56.400 -0.377 0.000 0.762 1032 E CB 2.610 32.055 29.700 -0.424 0.000 1.199 1032 E HN 0.061 nan 8.360 nan 0.000 0.422 1033 V N 3.557 123.028 119.914 -0.739 0.000 2.376 1033 V HA 0.342 4.463 4.120 0.001 0.000 0.287 1033 V C -1.058 174.763 176.094 -0.455 0.000 1.015 1033 V CA -0.700 61.213 62.300 -0.645 0.000 0.834 1033 V CB 0.305 31.619 31.823 -0.848 0.000 1.001 1033 V HN 0.509 nan 8.190 nan 0.000 0.428 1034 F N 4.664 124.592 119.950 -0.037 0.000 2.379 1034 F HA 0.539 5.066 4.527 0.000 0.000 0.332 1034 F C 0.135 175.926 175.800 -0.014 0.000 1.096 1034 F CA -1.299 56.699 58.000 -0.004 0.000 1.105 1034 F CB 1.057 40.091 39.000 0.057 0.000 1.189 1034 F HN 0.114 nan 8.300 nan 0.000 0.515 1035 L N 3.411 124.716 121.223 0.137 0.000 2.264 1035 L HA 0.292 4.633 4.340 0.001 0.000 0.287 1035 L C 0.747 177.731 176.870 0.190 0.000 1.039 1035 L CA 0.019 54.908 54.840 0.081 0.000 0.829 1035 L CB 0.950 42.926 42.059 -0.138 0.000 1.211 1035 L HN 0.669 nan 8.230 nan 0.000 0.427 1036 E N 1.378 121.677 120.200 0.165 0.000 2.460 1036 E HA 0.087 4.438 4.350 0.001 0.000 0.200 1036 E C 0.469 177.137 176.600 0.114 0.000 1.011 1036 E CA 0.277 56.759 56.400 0.137 0.000 0.912 1036 E CB 1.122 30.892 29.700 0.115 0.000 0.953 1036 E HN 0.660 nan 8.360 nan 0.000 0.494 1037 T N -2.340 112.289 114.554 0.125 0.000 2.916 1037 T HA 0.416 4.766 4.350 0.001 0.000 0.305 1037 T C 0.524 175.310 174.700 0.144 0.000 1.119 1037 T CA -0.887 61.281 62.100 0.114 0.000 1.008 1037 T CB 2.644 71.568 68.868 0.093 0.000 1.129 1037 T HN -0.233 nan 8.240 nan 0.000 0.480 1038 R N 0.864 121.446 120.500 0.136 0.000 2.249 1038 R HA -0.098 4.243 4.340 0.001 0.000 0.230 1038 R C 1.788 178.196 176.300 0.179 0.000 1.121 1038 R CA 1.912 58.116 56.100 0.173 0.000 0.997 1038 R CB -0.731 29.651 30.300 0.137 0.000 0.867 1038 R HN 0.824 nan 8.270 nan 0.000 0.465 1039 E N 0.421 120.699 120.200 0.130 0.000 2.008 1039 E HA -0.173 4.178 4.350 0.001 0.000 0.191 1039 E C 1.729 178.395 176.600 0.109 0.000 0.986 1039 E CA 1.809 58.269 56.400 0.100 0.000 0.807 1039 E CB -0.366 29.379 29.700 0.076 0.000 0.766 1039 E HN 0.499 nan 8.360 nan 0.000 0.450 1040 Q N -1.013 118.861 119.800 0.124 0.000 2.118 1040 Q HA -0.267 4.073 4.340 0.001 0.000 0.211 1040 Q C 2.100 178.195 176.000 0.158 0.000 0.998 1040 Q CA 2.154 58.034 55.803 0.128 0.000 0.872 1040 Q CB -0.556 28.265 28.738 0.137 0.000 0.925 1040 Q HN 0.404 nan 8.270 nan 0.000 0.414 1041 Y N 1.607 121.940 120.300 0.056 0.000 2.049 1041 Y HA -0.256 4.295 4.550 0.002 0.000 0.277 1041 Y C 1.939 177.863 175.900 0.041 0.000 1.143 1041 Y CA 1.996 60.127 58.100 0.051 0.000 1.115 1041 Y CB -0.422 38.084 38.460 0.077 0.000 0.975 1041 Y HN 0.106 nan 8.280 nan 0.000 0.487 1042 E N 0.001 120.170 120.200 -0.052 0.000 2.233 1042 E HA -0.289 4.061 4.350 0.001 0.000 0.199 1042 E C 2.205 178.730 176.600 -0.125 0.000 1.004 1042 E CA 1.502 57.807 56.400 -0.158 0.000 0.819 1042 E CB -0.188 29.501 29.700 -0.019 0.000 0.738 1042 E HN 0.458 nan 8.360 nan 0.000 0.478 1043 K N 0.851 121.219 120.400 -0.053 0.000 2.116 1043 K HA -0.077 4.244 4.320 0.001 0.000 0.203 1043 K C 2.158 178.720 176.600 -0.062 0.000 1.052 1043 K CA 0.432 56.697 56.287 -0.037 0.000 0.952 1043 K CB 0.063 32.568 32.500 0.008 0.000 0.729 1043 K HN 0.095 nan 8.250 nan 0.000 0.446 1044 L N 1.248 122.432 121.223 -0.066 0.000 2.046 1044 L HA -0.200 4.141 4.340 0.001 0.000 0.208 1044 L C 2.375 179.159 176.870 -0.144 0.000 1.077 1044 L CA 1.049 55.841 54.840 -0.079 0.000 0.747 1044 L CB -0.362 41.685 42.059 -0.020 0.000 0.896 1044 L HN 0.227 nan 8.230 nan 0.000 0.432 1045 L N -1.005 120.071 121.223 -0.244 0.000 2.042 1045 L HA -0.240 4.100 4.340 0.001 0.000 0.210 1045 L C 2.861 179.641 176.870 -0.149 0.000 1.076 1045 L CA 1.018 55.711 54.840 -0.245 0.000 0.749 1045 L CB -0.690 41.149 42.059 -0.367 0.000 0.893 1045 L HN 0.360 nan 8.230 nan 0.000 0.432 1046 Q N 0.245 119.970 119.800 -0.124 0.000 2.002 1046 Q HA -0.197 4.143 4.340 0.001 0.000 0.204 1046 Q C 2.501 178.456 176.000 -0.074 0.000 0.988 1046 Q CA 2.115 57.868 55.803 -0.083 0.000 0.843 1046 Q CB -0.829 27.872 28.738 -0.062 0.000 0.908 1046 Q HN 0.659 nan 8.270 nan 0.000 0.420 1047 S N -0.349 115.306 115.700 -0.074 0.000 2.440 1047 S HA -0.061 4.409 4.470 0.001 0.000 0.238 1047 S C 1.553 176.102 174.600 -0.085 0.000 1.010 1047 S CA 1.129 59.287 58.200 -0.071 0.000 0.972 1047 S CB -0.634 62.524 63.200 -0.071 0.000 0.774 1047 S HN 0.612 nan 8.310 nan 0.000 0.501 1048 G N 1.852 110.593 108.800 -0.099 0.000 2.179 1048 G HA2 -0.293 3.667 3.960 0.001 0.000 0.257 1048 G HA3 -0.293 3.667 3.960 0.001 0.000 0.257 1048 G C 0.457 175.283 174.900 -0.123 0.000 1.010 1048 G CA 0.398 45.434 45.100 -0.105 0.000 0.736 1048 G HN 1.094 nan 8.290 nan 0.000 0.513 1049 I N -2.318 118.170 120.570 -0.137 0.000 3.444 1049 I HA 0.364 4.534 4.170 0.001 0.000 0.287 1049 I C 0.768 176.783 176.117 -0.170 0.000 1.302 1049 I CA 0.300 61.501 61.300 -0.165 0.000 1.368 1049 I CB 0.006 37.877 38.000 -0.215 0.000 1.048 1049 I HN 0.131 nan 8.210 nan 0.000 0.487 1050 L N 1.867 123.006 121.223 -0.140 0.000 2.371 1050 L HA 0.324 4.664 4.340 0.001 0.000 0.262 1050 L C 1.250 178.027 176.870 -0.154 0.000 1.054 1050 L CA -0.358 54.419 54.840 -0.103 0.000 0.924 1050 L CB 1.407 43.455 42.059 -0.019 0.000 1.295 1050 L HN 0.279 nan 8.230 nan 0.000 0.441 1051 M N 2.061 121.495 119.600 -0.277 0.000 2.128 1051 M HA -0.272 4.208 4.480 0.001 0.000 0.253 1051 M C 0.441 176.353 176.300 -0.646 0.000 1.079 1051 M CA 2.503 57.478 55.300 -0.541 0.000 1.082 1051 M CB 0.029 32.138 32.600 -0.819 0.000 1.335 1051 M HN 0.426 nan 8.290 nan 0.000 0.401 1052 F N 0.180 120.143 119.950 0.021 0.000 2.668 1052 F HA 0.301 4.828 4.527 -0.001 0.000 0.301 1052 F C 0.557 176.396 175.800 0.066 0.000 1.106 1052 F CA -0.252 57.771 58.000 0.039 0.000 1.289 1052 F CB -0.253 38.775 39.000 0.045 0.000 1.006 1052 F HN 0.299 nan 8.300 nan 0.000 0.535 1053 Q N -0.649 119.236 119.800 0.142 0.000 2.489 1053 Q HA -0.249 4.091 4.340 0.001 0.000 0.259 1053 Q C -0.135 176.041 176.000 0.293 0.000 0.934 1053 Q CA 0.789 56.689 55.803 0.162 0.000 1.131 1053 Q CB -1.843 26.987 28.738 0.154 0.000 1.472 1053 Q HN 0.550 nan 8.270 nan 0.000 0.560 1054 Q N -0.190 119.768 119.800 0.263 0.000 2.445 1054 Q HA 0.800 5.140 4.340 0.001 0.000 0.281 1054 Q C -0.472 175.665 176.000 0.229 0.000 1.101 1054 Q CA -0.634 55.332 55.803 0.271 0.000 0.833 1054 Q CB 2.658 31.549 28.738 0.255 0.000 1.416 1054 Q HN 0.142 nan 8.270 nan 0.000 0.451 1055 V N -2.452 117.606 119.914 0.240 0.000 3.040 1055 V HA 0.672 4.792 4.120 0.001 0.000 0.312 1055 V C -2.572 173.720 176.094 0.329 0.000 1.115 1055 V CA -2.326 60.128 62.300 0.257 0.000 0.998 1055 V CB 1.267 33.227 31.823 0.227 0.000 1.042 1055 V HN 0.685 nan 8.190 nan 0.000 0.433 1056 P HA 0.222 nan 4.420 nan 0.000 0.269 1056 P C -0.884 176.505 177.300 0.148 0.000 1.217 1056 P CA 0.020 63.239 63.100 0.199 0.000 0.783 1056 P CB 0.768 32.458 31.700 -0.018 0.000 0.898 1057 M N 1.838 121.528 119.600 0.150 0.000 2.371 1057 M HA 0.349 4.829 4.480 0.001 0.000 0.287 1057 M C -2.170 174.205 176.300 0.125 0.000 1.149 1057 M CA -0.939 54.411 55.300 0.083 0.000 0.929 1057 M CB 2.301 34.900 32.600 -0.001 0.000 1.683 1057 M HN 0.077 nan 8.290 nan 0.000 0.470 1058 V N 3.962 123.918 119.914 0.069 0.000 2.577 1058 V HA 0.425 4.545 4.120 0.001 0.000 0.303 1058 V C -0.626 175.504 176.094 0.061 0.000 1.042 1058 V CA -0.740 61.620 62.300 0.099 0.000 0.872 1058 V CB 2.263 34.114 31.823 0.046 0.000 0.998 1058 V HN 0.808 nan 8.190 nan 0.000 0.423 1059 E N 5.046 125.318 120.200 0.120 0.000 2.130 1059 E HA 0.646 4.997 4.350 0.001 0.000 0.284 1059 E C -0.795 175.846 176.600 0.069 0.000 1.018 1059 E CA -0.207 56.237 56.400 0.073 0.000 0.817 1059 E CB 2.284 32.062 29.700 0.131 0.000 1.078 1059 E HN 0.567 nan 8.360 nan 0.000 0.396 1060 I N 2.383 122.969 120.570 0.027 0.000 2.710 1060 I HA 0.074 4.244 4.170 0.001 0.000 0.290 1060 I C -1.295 174.830 176.117 0.012 0.000 1.318 1060 I CA -0.481 60.852 61.300 0.056 0.000 1.045 1060 I CB 1.627 39.692 38.000 0.108 0.000 1.307 1060 I HN 0.414 nan 8.210 nan 0.000 0.424 1061 D N 5.719 126.148 120.400 0.048 0.000 2.701 1061 D HA -0.192 4.449 4.640 0.001 0.000 0.235 1061 D C 0.942 177.229 176.300 -0.022 0.000 1.155 1061 D CA 1.708 55.725 54.000 0.028 0.000 0.649 1061 D CB -1.272 39.570 40.800 0.071 0.000 1.050 1061 D HN 1.296 nan 8.370 nan 0.000 0.425 1062 G N -1.248 107.541 108.800 -0.018 0.000 2.148 1062 G HA2 -0.344 3.616 3.960 0.001 0.000 0.254 1062 G HA3 -0.344 3.616 3.960 0.001 0.000 0.254 1062 G C 0.311 175.173 174.900 -0.062 0.000 0.981 1062 G CA 0.766 45.846 45.100 -0.033 0.000 0.670 1062 G HN 0.472 nan 8.290 nan 0.000 0.528 1063 M N -0.432 119.117 119.600 -0.085 0.000 2.598 1063 M HA 0.515 4.995 4.480 0.001 0.000 0.317 1063 M C -0.140 176.101 176.300 -0.098 0.000 1.179 1063 M CA -0.857 54.374 55.300 -0.115 0.000 0.936 1063 M CB 1.887 34.375 32.600 -0.187 0.000 1.713 1063 M HN -0.194 nan 8.290 nan 0.000 0.460 1064 K N 3.446 123.782 120.400 -0.108 0.000 2.385 1064 K HA 0.457 4.777 4.320 0.001 0.000 0.229 1064 K C -1.000 175.536 176.600 -0.108 0.000 1.089 1064 K CA -0.097 56.122 56.287 -0.113 0.000 1.060 1064 K CB -0.002 32.416 32.500 -0.135 0.000 1.698 1064 K HN 0.692 nan 8.250 nan 0.000 0.469 1065 L N 2.703 123.873 121.223 -0.089 0.000 2.361 1065 L HA 0.187 4.527 4.340 0.001 0.000 0.278 1065 L C 0.521 177.379 176.870 -0.019 0.000 1.113 1065 L CA -0.563 54.236 54.840 -0.068 0.000 0.849 1065 L CB 0.679 42.689 42.059 -0.083 0.000 1.155 1065 L HN 0.125 nan 8.230 nan 0.000 0.452 1066 V N 1.089 121.011 119.914 0.013 0.000 3.019 1066 V HA 0.643 4.763 4.120 0.001 0.000 0.317 1066 V C -0.821 175.351 176.094 0.129 0.000 1.094 1066 V CA -0.773 61.576 62.300 0.080 0.000 1.000 1066 V CB 1.849 33.739 31.823 0.110 0.000 1.060 1066 V HN 0.798 nan 8.190 nan 0.000 0.443 1067 Q N 0.594 120.479 119.800 0.142 0.000 2.142 1067 Q HA -0.114 4.226 4.340 0.001 0.000 0.287 1067 Q C 0.791 176.837 176.000 0.076 0.000 0.950 1067 Q CA 0.784 56.657 55.803 0.118 0.000 0.589 1067 Q CB -1.691 27.126 28.738 0.132 0.000 0.715 1067 Q HN 1.199 nan 8.270 nan 0.000 0.321 1068 T N 0.910 115.502 114.554 0.063 0.000 2.620 1068 T HA -0.283 4.068 4.350 0.001 0.000 0.267 1068 T C 1.610 176.343 174.700 0.055 0.000 1.044 1068 T CA 2.017 64.144 62.100 0.044 0.000 1.161 1068 T CB -0.007 68.885 68.868 0.039 0.000 0.862 1068 T HN 0.465 nan 8.240 nan 0.000 0.438 1069 R N 1.462 122.010 120.500 0.080 0.000 2.096 1069 R HA 0.074 4.415 4.340 0.001 0.000 0.235 1069 R C 2.424 178.776 176.300 0.088 0.000 1.127 1069 R CA 1.635 57.805 56.100 0.117 0.000 0.968 1069 R CB -0.983 29.394 30.300 0.128 0.000 0.861 1069 R HN 0.395 nan 8.270 nan 0.000 0.440 1070 A N 0.250 123.115 122.820 0.076 0.000 1.902 1070 A HA -0.118 4.203 4.320 0.001 0.000 0.217 1070 A C 2.247 179.859 177.584 0.047 0.000 1.181 1070 A CA 1.673 53.752 52.037 0.071 0.000 0.623 1070 A CB -0.578 18.463 19.000 0.067 0.000 0.818 1070 A HN 0.364 nan 8.150 nan 0.000 0.443 1071 I N -0.471 120.112 120.570 0.023 0.000 2.142 1071 I HA -0.260 3.910 4.170 0.001 0.000 0.240 1071 I C 2.418 178.498 176.117 -0.061 0.000 1.078 1071 I CA 1.192 62.496 61.300 0.007 0.000 1.343 1071 I CB -0.365 37.633 38.000 -0.005 0.000 1.046 1071 I HN 0.283 nan 8.210 nan 0.000 0.405 1072 L N 0.352 121.482 121.223 -0.155 0.000 2.017 1072 L HA -0.236 4.104 4.340 0.001 0.000 0.208 1072 L C 2.342 178.756 176.870 -0.760 0.000 1.073 1072 L CA 1.336 55.900 54.840 -0.460 0.000 0.745 1072 L CB -0.824 41.015 42.059 -0.367 0.000 0.894 1072 L HN 0.290 nan 8.230 nan 0.000 0.432 1073 N N -0.580 117.855 118.700 -0.443 0.000 2.061 1073 N HA -0.268 4.472 4.740 0.001 0.000 0.193 1073 N C 1.712 177.152 175.510 -0.116 0.000 1.030 1073 N CA 1.488 54.390 53.050 -0.247 0.000 0.856 1073 N CB -0.564 38.016 38.487 0.154 0.000 1.023 1073 N HN 0.309 nan 8.380 nan 0.000 0.424 1074 Y N 1.408 121.619 120.300 -0.148 0.000 2.145 1074 Y HA -0.065 4.485 4.550 0.001 0.000 0.286 1074 Y C 2.124 177.918 175.900 -0.176 0.000 1.145 1074 Y CA 1.355 59.388 58.100 -0.111 0.000 1.148 1074 Y CB -0.476 37.928 38.460 -0.092 0.000 0.981 1074 Y HN 0.025 nan 8.280 nan 0.000 0.507 1075 I N -0.014 120.390 120.570 -0.277 0.000 2.286 1075 I HA -0.326 3.844 4.170 0.001 0.000 0.248 1075 I C 2.621 178.535 176.117 -0.338 0.000 1.115 1075 I CA 1.210 62.327 61.300 -0.305 0.000 1.392 1075 I CB -0.801 37.096 38.000 -0.172 0.000 1.065 1075 I HN 0.330 nan 8.210 nan 0.000 0.418 1076 A N 0.978 123.486 122.820 -0.521 0.000 1.898 1076 A HA -0.080 4.241 4.320 0.001 0.000 0.216 1076 A C 2.439 179.912 177.584 -0.184 0.000 1.181 1076 A CA 1.793 53.541 52.037 -0.482 0.000 0.620 1076 A CB -1.285 17.124 19.000 -0.985 0.000 0.819 1076 A HN 0.448 nan 8.150 nan 0.000 0.442 1077 G N -0.315 108.422 108.800 -0.104 0.000 2.404 1077 G HA2 -0.244 3.716 3.960 0.001 0.000 0.215 1077 G HA3 -0.244 3.716 3.960 0.001 0.000 0.215 1077 G C 1.645 176.417 174.900 -0.213 0.000 1.174 1077 G CA 1.153 46.258 45.100 0.009 0.000 0.780 1077 G HN 0.575 nan 8.290 nan 0.000 0.537 1078 K N -0.542 119.554 120.400 -0.507 0.000 2.063 1078 K HA -0.108 4.212 4.320 0.001 0.000 0.208 1078 K C 0.969 177.205 176.600 -0.607 0.000 1.048 1078 K CA 1.016 56.882 56.287 -0.702 0.000 0.928 1078 K CB -0.222 31.570 32.500 -1.181 0.000 0.713 1078 K HN 0.404 nan 8.250 nan 0.000 0.442 1079 Y N 0.984 121.174 120.300 -0.183 0.000 2.746 1079 Y HA 0.228 4.778 4.550 0.001 0.000 0.312 1079 Y C -0.373 175.479 175.900 -0.080 0.000 1.117 1079 Y CA -0.700 57.328 58.100 -0.120 0.000 1.324 1079 Y CB -0.556 37.830 38.460 -0.123 0.000 1.173 1079 Y HN 0.134 nan 8.280 nan 0.000 0.529 1080 N N 0.950 119.661 118.700 0.019 0.000 2.699 1080 N HA -0.215 4.525 4.740 0.001 0.000 0.256 1080 N C -0.236 175.309 175.510 0.059 0.000 0.993 1080 N CA 0.565 53.638 53.050 0.037 0.000 0.759 1080 N CB -0.917 37.583 38.487 0.023 0.000 0.906 1080 N HN 0.485 nan 8.380 nan 0.000 0.541 1081 L N -0.783 120.485 121.223 0.074 0.000 3.122 1081 L HA 0.187 4.528 4.340 0.001 0.000 0.274 1081 L C 0.223 177.197 176.870 0.173 0.000 1.222 1081 L CA -0.162 54.732 54.840 0.090 0.000 1.028 1081 L CB 0.207 42.301 42.059 0.059 0.000 1.386 1081 L HN 0.246 nan 8.230 nan 0.000 0.578 1082 Y N 1.315 121.660 120.300 0.076 0.000 2.720 1082 Y HA 0.480 5.030 4.550 0.000 0.000 0.277 1082 Y C 1.184 177.121 175.900 0.062 0.000 1.144 1082 Y CA -0.475 57.689 58.100 0.106 0.000 1.221 1082 Y CB -0.082 38.418 38.460 0.067 0.000 1.163 1082 Y HN 0.221 nan 8.280 nan 0.000 0.537 1083 G N 1.069 109.999 108.800 0.217 0.000 2.693 1083 G HA2 -0.250 3.710 3.960 0.001 0.000 0.226 1083 G HA3 -0.250 3.710 3.960 0.001 0.000 0.226 1083 G C 0.540 175.474 174.900 0.057 0.000 1.354 1083 G CA -0.166 45.002 45.100 0.113 0.000 0.873 1083 G HN 0.139 nan 8.290 nan 0.000 0.562 1084 K N 1.253 121.665 120.400 0.022 0.000 2.438 1084 K HA 0.229 4.550 4.320 0.001 0.000 0.206 1084 K C 0.354 176.943 176.600 -0.018 0.000 1.081 1084 K CA 1.052 57.339 56.287 0.001 0.000 1.053 1084 K CB 0.789 33.290 32.500 0.001 0.000 0.908 1084 K HN 0.862 nan 8.250 nan 0.000 0.556 1085 D N -1.392 118.989 120.400 -0.032 0.000 2.710 1085 D HA 0.032 4.672 4.640 0.001 0.000 0.276 1085 D C 0.872 177.130 176.300 -0.069 0.000 1.267 1085 D CA -0.641 53.332 54.000 -0.046 0.000 0.772 1085 D CB 0.585 41.367 40.800 -0.030 0.000 1.299 1085 D HN -0.247 nan 8.370 nan 0.000 0.421 1086 L N -0.221 120.958 121.223 -0.073 0.000 2.081 1086 L HA -0.205 4.135 4.340 0.001 0.000 0.212 1086 L C 2.314 179.140 176.870 -0.073 0.000 1.080 1086 L CA 1.216 56.004 54.840 -0.086 0.000 0.754 1086 L CB -0.547 41.472 42.059 -0.067 0.000 0.893 1086 L HN 0.301 nan 8.230 nan 0.000 0.433 1087 K N 0.450 120.819 120.400 -0.051 0.000 2.002 1087 K HA -0.155 4.165 4.320 0.001 0.000 0.209 1087 K C 1.928 178.498 176.600 -0.049 0.000 1.048 1087 K CA 1.442 57.704 56.287 -0.042 0.000 0.930 1087 K CB -0.329 32.156 32.500 -0.025 0.000 0.714 1087 K HN 0.449 nan 8.250 nan 0.000 0.438 1088 E N 0.321 120.500 120.200 -0.035 0.000 2.110 1088 E HA -0.199 4.152 4.350 0.001 0.000 0.193 1088 E C 2.186 178.772 176.600 -0.024 0.000 0.988 1088 E CA 0.810 57.198 56.400 -0.020 0.000 0.804 1088 E CB -0.132 29.575 29.700 0.011 0.000 0.745 1088 E HN 0.230 nan 8.360 nan 0.000 0.458 1089 R N 1.277 121.744 120.500 -0.056 0.000 2.081 1089 R HA -0.138 4.202 4.340 0.001 0.000 0.235 1089 R C 2.267 178.536 176.300 -0.052 0.000 1.131 1089 R CA 1.448 57.496 56.100 -0.086 0.000 0.960 1089 R CB -0.267 29.846 30.300 -0.312 0.000 0.856 1089 R HN 0.129 nan 8.270 nan 0.000 0.436 1090 A N 1.239 124.008 122.820 -0.086 0.000 1.883 1090 A HA -0.138 4.182 4.320 0.001 0.000 0.217 1090 A C 2.237 179.722 177.584 -0.164 0.000 1.186 1090 A CA 1.565 53.547 52.037 -0.091 0.000 0.624 1090 A CB -0.654 18.299 19.000 -0.078 0.000 0.822 1090 A HN 0.379 nan 8.150 nan 0.000 0.444 1091 L N -0.721 120.364 121.223 -0.230 0.000 2.046 1091 L HA -0.183 4.157 4.340 0.001 0.000 0.208 1091 L C 2.528 178.937 176.870 -0.769 0.000 1.077 1091 L CA 1.322 55.844 54.840 -0.531 0.000 0.747 1091 L CB -0.625 41.181 42.059 -0.422 0.000 0.896 1091 L HN 0.381 nan 8.230 nan 0.000 0.432 1092 I N -0.091 120.286 120.570 -0.322 0.000 2.226 1092 I HA -0.287 3.883 4.170 0.001 0.000 0.245 1092 I C 2.090 178.096 176.117 -0.186 0.000 1.100 1092 I CA 1.232 62.438 61.300 -0.156 0.000 1.374 1092 I CB -0.377 37.703 38.000 0.135 0.000 1.057 1092 I HN 0.257 nan 8.210 nan 0.000 0.413 1093 D N 0.383 120.736 120.400 -0.079 0.000 2.178 1093 D HA -0.199 4.441 4.640 0.001 0.000 0.202 1093 D C 2.063 178.293 176.300 -0.116 0.000 0.974 1093 D CA 1.178 55.132 54.000 -0.077 0.000 0.841 1093 D CB -0.140 40.684 40.800 0.040 0.000 0.953 1093 D HN 0.339 nan 8.370 nan 0.000 0.478 1094 M N -0.519 118.993 119.600 -0.147 0.000 2.156 1094 M HA -0.201 4.279 4.480 0.001 0.000 0.264 1094 M C 1.625 177.985 176.300 0.100 0.000 1.067 1094 M CA 1.267 56.530 55.300 -0.063 0.000 1.131 1094 M CB -0.020 32.517 32.600 -0.106 0.000 1.368 1094 M HN -0.099 nan 8.290 nan 0.000 0.416 1095 Y N -0.044 120.270 120.300 0.023 0.000 2.163 1095 Y HA -0.113 4.437 4.550 0.001 0.000 0.288 1095 Y C 2.575 178.488 175.900 0.022 0.000 1.136 1095 Y CA 0.944 59.127 58.100 0.137 0.000 1.147 1095 Y CB -1.570 36.984 38.460 0.156 0.000 0.987 1095 Y HN 0.043 nan 8.280 nan 0.000 0.509 1096 V N 0.030 119.897 119.914 -0.079 0.000 2.392 1096 V HA -0.273 3.847 4.120 0.001 0.000 0.249 1096 V C 2.569 178.557 176.094 -0.178 0.000 1.059 1096 V CA 1.915 63.985 62.300 -0.383 0.000 1.051 1096 V CB -1.414 29.806 31.823 -1.005 0.000 0.658 1096 V HN 0.553 nan 8.190 nan 0.000 0.455 1097 G N -0.021 108.730 108.800 -0.081 0.000 2.446 1097 G HA2 -0.203 3.757 3.960 0.001 0.000 0.217 1097 G HA3 -0.203 3.757 3.960 0.001 0.000 0.217 1097 G C 1.609 176.529 174.900 0.034 0.000 1.168 1097 G CA 1.043 46.131 45.100 -0.020 0.000 0.771 1097 G HN 0.585 nan 8.290 nan 0.000 0.551 1098 G N 0.609 109.494 108.800 0.141 0.000 2.433 1098 G HA2 -0.181 3.779 3.960 0.001 0.000 0.216 1098 G HA3 -0.181 3.779 3.960 0.001 0.000 0.216 1098 G C 2.020 176.861 174.900 -0.099 0.000 1.186 1098 G CA 2.321 47.554 45.100 0.222 0.000 0.779 1098 G HN 0.569 nan 8.290 nan 0.000 0.543 1099 T N -1.110 113.450 114.554 0.011 0.000 2.881 1099 T HA -0.111 4.239 4.350 0.001 0.000 0.270 1099 T C 1.849 176.452 174.700 -0.161 0.000 1.068 1099 T CA 1.694 63.708 62.100 -0.144 0.000 1.131 1099 T CB -0.185 68.649 68.868 -0.057 0.000 0.871 1099 T HN 0.212 nan 8.240 nan 0.000 0.479 1100 D N 1.605 122.000 120.400 -0.008 0.000 2.097 1100 D HA -0.095 4.545 4.640 0.001 0.000 0.197 1100 D C 1.910 178.081 176.300 -0.214 0.000 0.984 1100 D CA 0.966 54.972 54.000 0.009 0.000 0.826 1100 D CB -0.408 40.399 40.800 0.012 0.000 0.973 1100 D HN 0.251 nan 8.370 nan 0.000 0.460 1101 D N -0.269 119.950 120.400 -0.302 0.000 2.117 1101 D HA -0.132 4.508 4.640 0.001 0.000 0.198 1101 D C 2.135 177.913 176.300 -0.870 0.000 0.982 1101 D CA 0.400 54.070 54.000 -0.550 0.000 0.828 1101 D CB -0.346 40.252 40.800 -0.338 0.000 0.967 1101 D HN 0.204 nan 8.370 nan 0.000 0.464 1102 L N 0.615 121.395 121.223 -0.739 0.000 2.012 1102 L HA -0.128 4.213 4.340 0.001 0.000 0.210 1102 L C 2.217 178.894 176.870 -0.321 0.000 1.073 1102 L CA 1.662 56.156 54.840 -0.576 0.000 0.748 1102 L CB -0.551 41.036 42.059 -0.786 0.000 0.891 1102 L HN -0.016 nan 8.230 nan 0.000 0.431 1103 M N -1.310 118.095 119.600 -0.326 0.000 2.319 1103 M HA -0.032 4.449 4.480 0.001 0.000 0.265 1103 M C 2.139 178.339 176.300 -0.166 0.000 1.068 1103 M CA 1.197 56.363 55.300 -0.223 0.000 1.118 1103 M CB -0.931 31.509 32.600 -0.266 0.000 1.395 1103 M HN 0.460 nan 8.290 nan 0.000 0.435 1104 G N 0.460 109.101 108.800 -0.266 0.000 2.440 1104 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 1104 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 1104 G C 1.069 175.907 174.900 -0.103 0.000 1.154 1104 G CA 0.668 45.629 45.100 -0.231 0.000 0.767 1104 G HN 0.320 nan 8.290 nan 0.000 0.552 1105 F N 0.399 120.371 119.950 0.037 0.000 2.408 1105 F HA 0.161 4.689 4.527 0.001 0.000 0.300 1105 F C 2.301 178.182 175.800 0.135 0.000 1.090 1105 F CA 0.321 58.396 58.000 0.125 0.000 1.427 1105 F CB -0.186 38.919 39.000 0.174 0.000 1.070 1105 F HN 0.081 nan 8.300 nan 0.000 0.549 1106 L N -1.688 119.663 121.223 0.215 0.000 2.556 1106 L HA 0.012 4.352 4.340 0.001 0.000 0.226 1106 L C 1.945 178.932 176.870 0.195 0.000 1.089 1106 L CA -0.131 54.813 54.840 0.174 0.000 0.864 1106 L CB -0.256 41.812 42.059 0.016 0.000 1.067 1106 L HN 0.003 nan 8.230 nan 0.000 0.477 1107 L N 0.315 121.616 121.223 0.129 0.000 2.189 1107 L HA -0.209 4.131 4.340 0.001 0.000 0.214 1107 L C 2.606 179.574 176.870 0.163 0.000 1.097 1107 L CA 2.071 56.981 54.840 0.117 0.000 0.764 1107 L CB -0.571 41.512 42.059 0.040 0.000 0.900 1107 L HN 0.373 nan 8.230 nan 0.000 0.436 1108 S N -3.002 112.805 115.700 0.178 0.000 2.517 1108 S HA -0.042 4.428 4.470 0.001 0.000 0.214 1108 S C 1.930 176.735 174.600 0.342 0.000 0.991 1108 S CA -0.260 58.039 58.200 0.166 0.000 0.906 1108 S CB -0.768 62.467 63.200 0.059 0.000 0.789 1108 S HN 0.253 nan 8.310 nan 0.000 0.513 1109 F N 4.615 124.679 119.950 0.189 0.000 2.063 1109 F HA -0.153 4.374 4.527 0.000 0.000 0.296 1109 F C -0.655 175.248 175.800 0.171 0.000 1.093 1109 F CA 2.501 60.597 58.000 0.161 0.000 1.229 1109 F CB -1.160 37.912 39.000 0.120 0.000 0.971 1109 F HN 0.227 nan 8.300 nan 0.000 0.491 1110 P HA -0.201 nan 4.420 nan 0.000 0.220 1110 P C 1.447 178.718 177.300 -0.049 0.000 1.148 1110 P CA 1.672 64.831 63.100 0.099 0.000 0.803 1110 P CB -0.479 31.286 31.700 0.108 0.000 0.782 1111 F N -0.625 119.326 119.950 0.001 0.000 2.710 1111 F HA 0.151 4.678 4.527 0.001 0.000 0.298 1111 F C 1.668 177.440 175.800 -0.047 0.000 1.137 1111 F CA -0.013 57.979 58.000 -0.013 0.000 1.444 1111 F CB -0.702 38.297 39.000 -0.002 0.000 1.111 1111 F HN -0.220 nan 8.300 nan 0.000 0.580 1112 L N 0.447 121.698 121.223 0.047 0.000 2.417 1112 L HA 0.166 4.507 4.340 0.001 0.000 0.268 1112 L C 1.130 177.938 176.870 -0.104 0.000 1.158 1112 L CA -0.631 54.174 54.840 -0.059 0.000 0.819 1112 L CB 0.636 42.584 42.059 -0.183 0.000 1.112 1112 L HN 0.104 nan 8.230 nan 0.000 0.458 1113 S N 1.570 117.232 115.700 -0.065 0.000 2.598 1113 S HA 0.127 4.597 4.470 0.001 0.000 0.256 1113 S C 1.171 175.716 174.600 -0.091 0.000 1.350 1113 S CA -0.096 58.070 58.200 -0.056 0.000 0.984 1113 S CB 0.951 64.134 63.200 -0.028 0.000 0.930 1113 S HN 0.705 nan 8.310 nan 0.000 0.577 1114 A N 0.550 123.334 122.820 -0.061 0.000 1.883 1114 A HA -0.086 4.234 4.320 0.001 0.000 0.217 1114 A C 2.127 179.682 177.584 -0.049 0.000 1.186 1114 A CA 1.918 53.922 52.037 -0.055 0.000 0.624 1114 A CB -1.222 17.761 19.000 -0.027 0.000 0.822 1114 A HN 0.850 nan 8.150 nan 0.000 0.444 1115 E N 0.160 120.339 120.200 -0.034 0.000 2.076 1115 E HA -0.076 4.274 4.350 0.001 0.000 0.190 1115 E C 1.603 178.187 176.600 -0.026 0.000 0.979 1115 E CA 0.996 57.384 56.400 -0.019 0.000 0.807 1115 E CB -0.229 29.464 29.700 -0.011 0.000 0.761 1115 E HN 0.526 nan 8.360 nan 0.000 0.454 1116 D N 0.436 120.809 120.400 -0.045 0.000 2.182 1116 D HA -0.152 4.488 4.640 0.001 0.000 0.201 1116 D C 1.573 177.835 176.300 -0.063 0.000 0.986 1116 D CA 0.881 54.853 54.000 -0.047 0.000 0.847 1116 D CB -0.004 40.764 40.800 -0.053 0.000 0.942 1116 D HN 0.182 nan 8.370 nan 0.000 0.467 1117 K N 0.355 120.662 120.400 -0.157 0.000 2.063 1117 K HA -0.098 4.222 4.320 0.001 0.000 0.208 1117 K C 2.164 178.833 176.600 0.115 0.000 1.048 1117 K CA 0.727 56.852 56.287 -0.271 0.000 0.928 1117 K CB -0.073 32.146 32.500 -0.468 0.000 0.713 1117 K HN 0.021 nan 8.250 nan 0.000 0.442 1118 V N 1.866 121.830 119.914 0.084 0.000 2.626 1118 V HA -0.194 3.926 4.120 0.001 0.000 0.252 1118 V C 2.070 178.235 176.094 0.119 0.000 1.067 1118 V CA 1.447 63.821 62.300 0.123 0.000 1.081 1118 V CB -0.347 31.520 31.823 0.073 0.000 0.686 1118 V HN 0.239 nan 8.190 nan 0.000 0.468 1119 K N 0.086 120.537 120.400 0.085 0.000 2.007 1119 K HA -0.156 4.164 4.320 0.001 0.000 0.206 1119 K C 2.173 178.850 176.600 0.129 0.000 1.047 1119 K CA 1.394 57.724 56.287 0.071 0.000 0.937 1119 K CB -0.431 32.078 32.500 0.016 0.000 0.718 1119 K HN 0.401 nan 8.250 nan 0.000 0.438 1120 Q N 1.106 121.005 119.800 0.165 0.000 2.084 1120 Q HA -0.142 4.198 4.340 0.001 0.000 0.202 1120 Q C 2.295 178.502 176.000 0.345 0.000 0.978 1120 Q CA 1.657 57.626 55.803 0.276 0.000 0.844 1120 Q CB -0.711 28.231 28.738 0.341 0.000 0.898 1120 Q HN 0.353 nan 8.270 nan 0.000 0.426 1121 C N -0.288 119.238 119.300 0.377 0.000 2.367 1121 C HA -0.212 4.248 4.460 0.001 0.000 0.276 1121 C C 2.716 177.787 174.990 0.135 0.000 1.195 1121 C CA 1.594 60.753 59.018 0.234 0.000 1.756 1121 C CB -1.470 26.415 27.740 0.242 0.000 2.046 1121 C HN 0.672 nan 8.230 nan 0.000 0.453 1122 A N -0.930 121.975 122.820 0.141 0.000 1.933 1122 A HA -0.117 4.203 4.320 0.001 0.000 0.218 1122 A C 2.022 179.666 177.584 0.101 0.000 1.175 1122 A CA 1.848 53.945 52.037 0.100 0.000 0.628 1122 A CB -1.036 18.021 19.000 0.096 0.000 0.814 1122 A HN 0.708 nan 8.150 nan 0.000 0.444 1123 F N 0.972 120.911 119.950 -0.018 0.000 2.046 1123 F HA -0.195 4.332 4.527 0.001 0.000 0.297 1123 F C 2.299 178.038 175.800 -0.101 0.000 1.123 1123 F CA 2.056 60.008 58.000 -0.079 0.000 1.199 1123 F CB -0.685 38.247 39.000 -0.113 0.000 0.972 1123 F HN 0.035 nan 8.300 nan 0.000 0.474 1124 V N 0.004 119.844 119.914 -0.122 0.000 2.252 1124 V HA -0.351 3.769 4.120 0.001 0.000 0.249 1124 V C 2.477 178.444 176.094 -0.211 0.000 1.056 1124 V CA 1.920 64.104 62.300 -0.193 0.000 1.022 1124 V CB -1.134 30.678 31.823 -0.020 0.000 0.641 1124 V HN 0.312 nan 8.190 nan 0.000 0.445 1125 V N 0.185 120.028 119.914 -0.118 0.000 2.332 1125 V HA -0.296 3.825 4.120 0.001 0.000 0.248 1125 V C 2.572 178.590 176.094 -0.127 0.000 1.055 1125 V CA 2.333 64.577 62.300 -0.094 0.000 1.038 1125 V CB -0.754 31.059 31.823 -0.016 0.000 0.651 1125 V HN 0.677 nan 8.190 nan 0.000 0.450 1126 E N 0.746 120.859 120.200 -0.146 0.000 2.051 1126 E HA -0.221 4.129 4.350 0.001 0.000 0.192 1126 E C 2.154 178.619 176.600 -0.224 0.000 0.991 1126 E CA 1.484 57.793 56.400 -0.150 0.000 0.799 1126 E CB -0.241 29.375 29.700 -0.139 0.000 0.748 1126 E HN 0.354 nan 8.360 nan 0.000 0.449 1127 K N 0.254 120.444 120.400 -0.351 0.000 2.097 1127 K HA 0.015 4.336 4.320 0.001 0.000 0.205 1127 K C 2.062 178.557 176.600 -0.176 0.000 1.050 1127 K CA 1.141 57.259 56.287 -0.282 0.000 0.938 1127 K CB -0.644 31.692 32.500 -0.273 0.000 0.718 1127 K HN 0.259 nan 8.250 nan 0.000 0.442 1128 A N 1.252 123.886 122.820 -0.310 0.000 1.855 1128 A HA -0.153 4.168 4.320 0.001 0.000 0.215 1128 A C 2.378 179.533 177.584 -0.714 0.000 1.191 1128 A CA 2.583 54.154 52.037 -0.776 0.000 0.613 1128 A CB -1.020 17.346 19.000 -1.056 0.000 0.829 1128 A HN 0.489 nan 8.150 nan 0.000 0.442 1129 T N -2.536 111.869 114.554 -0.247 0.000 2.942 1129 T HA -0.063 4.287 4.350 0.001 0.000 0.265 1129 T C 1.910 176.674 174.700 0.106 0.000 1.062 1129 T CA 1.794 63.969 62.100 0.125 0.000 1.139 1129 T CB -0.421 68.589 68.868 0.236 0.000 0.883 1129 T HN 0.654 nan 8.240 nan 0.000 0.468 1130 S N 0.164 115.836 115.700 -0.047 0.000 2.503 1130 S HA 0.274 4.745 4.470 0.001 0.000 0.215 1130 S C 1.976 176.487 174.600 -0.149 0.000 1.003 1130 S CA -0.038 58.128 58.200 -0.057 0.000 0.910 1130 S CB 0.009 63.163 63.200 -0.077 0.000 0.790 1130 S HN 0.594 nan 8.310 nan 0.000 0.514 1131 R N -1.297 119.038 120.500 -0.274 0.000 2.610 1131 R HA 0.308 4.649 4.340 0.001 0.000 0.171 1131 R C 1.488 177.459 176.300 -0.549 0.000 0.892 1131 R CA 0.185 56.010 56.100 -0.459 0.000 1.086 1131 R CB -0.376 29.515 30.300 -0.681 0.000 1.320 1131 R HN 0.327 nan 8.270 nan 0.000 0.582 1132 Y N 0.181 120.344 120.300 -0.230 0.000 2.153 1132 Y HA -0.009 4.542 4.550 0.001 0.000 0.289 1132 Y C 2.046 177.895 175.900 -0.085 0.000 1.119 1132 Y CA 1.204 59.193 58.100 -0.185 0.000 1.116 1132 Y CB -0.537 37.855 38.460 -0.114 0.000 1.004 1132 Y HN -0.005 nan 8.280 nan 0.000 0.501 1133 F N -0.139 119.712 119.950 -0.165 0.000 2.120 1133 F HA -0.140 4.387 4.527 0.001 0.000 0.300 1133 F C -0.473 174.963 175.800 -0.607 0.000 1.095 1133 F CA 0.717 58.388 58.000 -0.549 0.000 1.249 1133 F CB -2.512 35.730 39.000 -1.264 0.000 0.995 1133 F HN 0.096 nan 8.300 nan 0.000 0.480 1134 P HA -0.151 nan 4.420 nan 0.000 0.215 1134 P C 1.710 178.945 177.300 -0.107 0.000 1.157 1134 P CA 2.391 65.483 63.100 -0.013 0.000 0.868 1134 P CB -0.208 31.518 31.700 0.044 0.000 0.788 1135 A N -1.375 121.301 122.820 -0.239 0.000 1.917 1135 A HA -0.247 4.073 4.320 0.001 0.000 0.219 1135 A C 2.046 179.362 177.584 -0.446 0.000 1.182 1135 A CA 1.789 53.601 52.037 -0.375 0.000 0.633 1135 A CB -1.972 16.698 19.000 -0.551 0.000 0.819 1135 A HN 0.158 nan 8.150 nan 0.000 0.448 1136 Y N -0.804 119.382 120.300 -0.190 0.000 2.286 1136 Y HA -0.017 4.533 4.550 0.000 0.000 0.293 1136 Y C 2.411 178.146 175.900 -0.275 0.000 1.124 1136 Y CA 1.199 59.119 58.100 -0.299 0.000 1.178 1136 Y CB -0.550 37.721 38.460 -0.316 0.000 1.010 1136 Y HN 0.423 nan 8.280 nan 0.000 0.536 1137 E N 1.144 121.309 120.200 -0.058 0.000 2.058 1137 E HA -0.238 4.113 4.350 0.001 0.000 0.194 1137 E C 2.171 178.732 176.600 -0.065 0.000 0.997 1137 E CA 1.739 58.128 56.400 -0.019 0.000 0.801 1137 E CB -0.154 29.641 29.700 0.159 0.000 0.746 1137 E HN 0.348 nan 8.360 nan 0.000 0.450 1138 K N -0.407 119.946 120.400 -0.079 0.000 2.063 1138 K HA -0.133 4.187 4.320 0.001 0.000 0.208 1138 K C 2.019 178.525 176.600 -0.156 0.000 1.048 1138 K CA 1.502 57.730 56.287 -0.097 0.000 0.928 1138 K CB -0.162 32.283 32.500 -0.092 0.000 0.713 1138 K HN 0.075 nan 8.250 nan 0.000 0.442 1139 V N 1.832 121.625 119.914 -0.202 0.000 2.255 1139 V HA -0.282 3.838 4.120 0.001 0.000 0.247 1139 V C 2.359 178.171 176.094 -0.471 0.000 1.051 1139 V CA 1.841 63.988 62.300 -0.255 0.000 1.018 1139 V CB -0.380 31.276 31.823 -0.279 0.000 0.641 1139 V HN 0.345 nan 8.190 nan 0.000 0.445 1140 L N -0.243 120.753 121.223 -0.378 0.000 2.042 1140 L HA -0.248 4.092 4.340 0.001 0.000 0.210 1140 L C 2.574 179.240 176.870 -0.339 0.000 1.076 1140 L CA 2.180 56.790 54.840 -0.384 0.000 0.749 1140 L CB -0.678 41.268 42.059 -0.188 0.000 0.893 1140 L HN 0.343 nan 8.230 nan 0.000 0.432 1141 K N 0.256 120.529 120.400 -0.211 0.000 2.026 1141 K HA -0.206 4.115 4.320 0.001 0.000 0.208 1141 K C 1.649 178.172 176.600 -0.128 0.000 1.048 1141 K CA 1.866 58.079 56.287 -0.124 0.000 0.929 1141 K CB -0.006 32.450 32.500 -0.074 0.000 0.713 1141 K HN 0.186 nan 8.250 nan 0.000 0.439 1142 D N -0.217 120.080 120.400 -0.172 0.000 2.178 1142 D HA -0.157 4.483 4.640 0.001 0.000 0.201 1142 D C 1.438 177.724 176.300 -0.024 0.000 0.980 1142 D CA 1.441 55.384 54.000 -0.095 0.000 0.842 1142 D CB -0.095 40.661 40.800 -0.074 0.000 0.948 1142 D HN 0.649 nan 8.370 nan 0.000 0.472 1143 H N -3.333 115.755 119.070 0.030 0.000 2.893 1143 H HA 0.431 4.987 4.556 0.000 0.000 0.270 1143 H C 1.474 176.826 175.328 0.040 0.000 1.095 1143 H CA 0.290 56.363 56.048 0.041 0.000 1.186 1143 H CB -0.100 29.698 29.762 0.060 0.000 1.562 1143 H HN -0.004 nan 8.280 nan 0.000 0.536 1144 G N 0.594 109.501 108.800 0.179 0.000 2.200 1144 G HA2 -0.370 3.590 3.960 0.001 0.000 0.267 1144 G HA3 -0.370 3.590 3.960 0.001 0.000 0.267 1144 G C 0.101 175.143 174.900 0.236 0.000 0.993 1144 G CA 0.778 45.974 45.100 0.159 0.000 0.701 1144 G HN 0.621 nan 8.290 nan 0.000 0.524 1145 Q N -0.734 119.355 119.800 0.482 0.000 2.249 1145 Q HA 0.384 4.724 4.340 0.001 0.000 0.226 1145 Q C 0.642 176.756 176.000 0.189 0.000 0.983 1145 Q CA -0.539 55.405 55.803 0.235 0.000 0.930 1145 Q CB 0.643 29.400 28.738 0.033 0.000 1.193 1145 Q HN 0.154 nan 8.270 nan 0.000 0.508 1146 D N -0.132 120.282 120.400 0.024 0.000 2.277 1146 D HA 0.027 4.667 4.640 0.001 0.000 0.208 1146 D C -0.297 175.820 176.300 -0.305 0.000 0.962 1146 D CA 1.033 54.909 54.000 -0.207 0.000 0.865 1146 D CB 0.262 40.767 40.800 -0.491 0.000 0.939 1146 D HN 0.197 nan 8.370 nan 0.000 0.510 1147 F N -0.316 119.773 119.950 0.233 0.000 2.538 1147 F HA 0.200 4.727 4.527 0.001 0.000 0.325 1147 F C 1.094 177.046 175.800 0.252 0.000 1.066 1147 F CA -1.019 57.142 58.000 0.270 0.000 0.946 1147 F CB 1.131 40.233 39.000 0.171 0.000 1.199 1147 F HN -0.373 nan 8.300 nan 0.000 0.473 1148 L N 1.416 122.912 121.223 0.455 0.000 2.046 1148 L HA -0.015 4.326 4.340 0.001 0.000 0.208 1148 L C 0.434 177.557 176.870 0.423 0.000 1.077 1148 L CA 1.278 56.332 54.840 0.357 0.000 0.747 1148 L CB -0.512 41.694 42.059 0.246 0.000 0.896 1148 L HN 0.426 nan 8.230 nan 0.000 0.432 1149 V N -5.064 115.046 119.914 0.326 0.000 2.971 1149 V HA 0.778 4.898 4.120 0.001 0.000 0.309 1149 V C 0.691 176.854 176.094 0.114 0.000 1.130 1149 V CA -0.509 61.918 62.300 0.211 0.000 0.964 1149 V CB 1.205 33.155 31.823 0.212 0.000 1.029 1149 V HN 0.352 nan 8.190 nan 0.000 0.427 1150 G N 2.974 111.802 108.800 0.047 0.000 2.212 1150 G HA2 -0.374 3.587 3.960 0.001 0.000 0.267 1150 G HA3 -0.374 3.587 3.960 0.001 0.000 0.267 1150 G C 0.619 175.532 174.900 0.021 0.000 1.002 1150 G CA 1.352 46.465 45.100 0.022 0.000 0.729 1150 G HN 2.456 nan 8.290 nan 0.000 0.517 1151 N N -1.261 117.472 118.700 0.055 0.000 2.699 1151 N HA -0.234 4.506 4.740 0.001 0.000 0.256 1151 N C 0.352 175.923 175.510 0.101 0.000 0.993 1151 N CA 2.183 55.333 53.050 0.166 0.000 0.759 1151 N CB -0.652 37.894 38.487 0.099 0.000 0.906 1151 N HN 1.385 nan 8.380 nan 0.000 0.541 1152 R N -1.444 118.964 120.500 -0.155 0.000 2.634 1152 R HA 0.427 4.767 4.340 0.001 0.000 0.263 1152 R C -1.105 174.659 176.300 -0.892 0.000 1.060 1152 R CA -1.157 54.546 56.100 -0.662 0.000 0.898 1152 R CB 0.265 30.401 30.300 -0.273 0.000 1.253 1152 R HN 0.017 nan 8.270 nan 0.000 0.461 1153 L N 2.404 122.912 121.223 -1.193 0.000 2.578 1153 L HA 0.191 4.531 4.340 0.001 0.000 0.279 1153 L C -0.371 176.430 176.870 -0.116 0.000 1.227 1153 L CA 1.356 55.890 54.840 -0.509 0.000 0.900 1153 L CB 0.664 42.570 42.059 -0.256 0.000 1.144 1153 L HN 0.889 nan 8.230 nan 0.000 0.496 1154 S N 3.865 119.616 115.700 0.085 0.000 2.661 1154 S HA 0.287 4.758 4.470 0.001 0.000 0.285 1154 S C 0.230 174.980 174.600 0.250 0.000 1.138 1154 S CA -0.582 57.713 58.200 0.159 0.000 0.855 1154 S CB 0.390 63.701 63.200 0.185 0.000 1.136 1154 S HN 0.775 nan 8.310 nan 0.000 0.484 1155 W N 1.797 123.105 121.300 0.013 0.000 2.350 1155 W HA -0.014 4.646 4.660 0.000 0.000 0.289 1155 W C 2.130 178.676 176.519 0.045 0.000 1.215 1155 W CA 2.001 59.331 57.345 -0.025 0.000 1.236 1155 W CB -1.150 28.194 29.460 -0.194 0.000 1.130 1155 W HN 0.884 nan 8.180 nan 0.000 0.541 1156 A N 0.299 123.145 122.820 0.043 0.000 1.933 1156 A HA -0.220 4.100 4.320 0.001 0.000 0.218 1156 A C 1.838 179.486 177.584 0.108 0.000 1.175 1156 A CA 2.030 54.050 52.037 -0.030 0.000 0.628 1156 A CB -0.894 18.208 19.000 0.170 0.000 0.814 1156 A HN 0.318 nan 8.150 nan 0.000 0.444 1157 D N 0.071 120.629 120.400 0.263 0.000 2.117 1157 D HA -0.113 4.527 4.640 0.001 0.000 0.198 1157 D C 1.920 178.413 176.300 0.323 0.000 0.982 1157 D CA 1.325 55.593 54.000 0.445 0.000 0.828 1157 D CB -0.319 40.788 40.800 0.510 0.000 0.967 1157 D HN 0.532 nan 8.370 nan 0.000 0.464 1158 I N 0.537 121.270 120.570 0.271 0.000 2.179 1158 I HA -0.257 3.913 4.170 0.001 0.000 0.242 1158 I C 2.576 178.775 176.117 0.137 0.000 1.088 1158 I CA 1.083 62.542 61.300 0.264 0.000 1.357 1158 I CB -0.361 37.848 38.000 0.348 0.000 1.051 1158 I HN 0.127 nan 8.210 nan 0.000 0.409 1159 H N 0.438 119.509 119.070 0.002 0.000 2.353 1159 H HA -0.192 4.365 4.556 0.000 0.000 0.300 1159 H C 2.200 177.386 175.328 -0.237 0.000 1.090 1159 H CA 1.713 57.665 56.048 -0.159 0.000 1.327 1159 H CB 0.163 29.764 29.762 -0.268 0.000 1.383 1159 H HN 0.174 nan 8.280 nan 0.000 0.508 1160 L N 0.983 122.141 121.223 -0.108 0.000 2.083 1160 L HA -0.138 4.202 4.340 0.001 0.000 0.209 1160 L C 2.396 179.203 176.870 -0.105 0.000 1.083 1160 L CA 1.156 55.862 54.840 -0.223 0.000 0.752 1160 L CB -0.896 40.952 42.059 -0.352 0.000 0.899 1160 L HN 0.220 nan 8.230 nan 0.000 0.433 1161 L N -0.053 121.173 121.223 0.006 0.000 2.017 1161 L HA -0.214 4.126 4.340 0.001 0.000 0.208 1161 L C 2.514 179.226 176.870 -0.263 0.000 1.073 1161 L CA 2.239 57.061 54.840 -0.030 0.000 0.745 1161 L CB -0.956 41.120 42.059 0.029 0.000 0.894 1161 L HN 0.565 nan 8.230 nan 0.000 0.432 1162 E N -0.572 119.237 120.200 -0.652 0.000 2.085 1162 E HA -0.260 4.090 4.350 0.001 0.000 0.194 1162 E C 2.049 178.351 176.600 -0.497 0.000 0.994 1162 E CA 1.271 57.075 56.400 -0.994 0.000 0.801 1162 E CB -0.198 28.571 29.700 -1.550 0.000 0.743 1162 E HN 0.620 nan 8.360 nan 0.000 0.453 1163 A N 1.087 123.657 122.820 -0.418 0.000 1.902 1163 A HA -0.164 4.157 4.320 0.001 0.000 0.217 1163 A C 2.182 179.711 177.584 -0.092 0.000 1.181 1163 A CA 1.360 53.234 52.037 -0.272 0.000 0.623 1163 A CB -0.622 18.210 19.000 -0.280 0.000 0.818 1163 A HN 0.352 nan 8.150 nan 0.000 0.443 1164 I N -0.293 120.253 120.570 -0.040 0.000 2.163 1164 I HA -0.288 3.883 4.170 0.001 0.000 0.243 1164 I C 2.395 178.532 176.117 0.034 0.000 1.085 1164 I CA 1.320 62.652 61.300 0.053 0.000 1.347 1164 I CB -0.347 37.632 38.000 -0.036 0.000 1.044 1164 I HN 0.310 nan 8.210 nan 0.000 0.408 1165 L N -0.377 120.837 121.223 -0.014 0.000 2.046 1165 L HA -0.240 4.100 4.340 0.001 0.000 0.208 1165 L C 2.658 179.529 176.870 0.001 0.000 1.077 1165 L CA 1.379 56.228 54.840 0.016 0.000 0.747 1165 L CB -0.490 41.606 42.059 0.062 0.000 0.896 1165 L HN 0.287 nan 8.230 nan 0.000 0.432 1166 M N -1.000 118.574 119.600 -0.044 0.000 2.213 1166 M HA -0.176 4.304 4.480 0.001 0.000 0.263 1166 M C 2.262 178.529 176.300 -0.055 0.000 1.062 1166 M CA 1.300 56.562 55.300 -0.062 0.000 1.105 1166 M CB -0.339 32.196 32.600 -0.109 0.000 1.385 1166 M HN 0.120 nan 8.290 nan 0.000 0.417 1167 V N 0.346 120.255 119.914 -0.008 0.000 2.283 1167 V HA -0.211 3.909 4.120 0.001 0.000 0.243 1167 V C 1.969 178.090 176.094 0.044 0.000 1.039 1167 V CA 1.765 64.081 62.300 0.026 0.000 1.016 1167 V CB -0.689 31.225 31.823 0.152 0.000 0.650 1167 V HN 0.459 nan 8.190 nan 0.000 0.449 1168 E N -0.015 120.228 120.200 0.071 0.000 2.267 1168 E HA -0.259 4.091 4.350 0.001 0.000 0.197 1168 E C 2.078 178.691 176.600 0.021 0.000 0.998 1168 E CA 1.232 57.665 56.400 0.055 0.000 0.830 1168 E CB -0.141 29.587 29.700 0.048 0.000 0.751 1168 E HN 0.687 nan 8.360 nan 0.000 0.491 1169 E N 0.408 120.608 120.200 -0.001 0.000 2.268 1169 E HA -0.150 4.200 4.350 0.001 0.000 0.195 1169 E C 1.647 178.225 176.600 -0.037 0.000 0.995 1169 E CA 0.743 57.132 56.400 -0.017 0.000 0.836 1169 E CB 0.151 29.831 29.700 -0.032 0.000 0.763 1169 E HN -0.035 nan 8.360 nan 0.000 0.491 1170 K N 0.353 120.720 120.400 -0.055 0.000 2.308 1170 K HA 0.129 4.450 4.320 0.001 0.000 0.197 1170 K C 0.305 176.898 176.600 -0.012 0.000 1.049 1170 K CA 0.472 56.716 56.287 -0.071 0.000 0.991 1170 K CB 0.686 33.101 32.500 -0.142 0.000 0.836 1170 K HN -0.196 nan 8.250 nan 0.000 0.500 1171 K N 0.012 120.420 120.400 0.014 0.000 2.731 1171 K HA 0.092 4.412 4.320 0.001 0.000 0.257 1171 K C 0.102 176.735 176.600 0.056 0.000 1.032 1171 K CA 0.050 56.362 56.287 0.040 0.000 0.983 1171 K CB 0.911 33.444 32.500 0.055 0.000 1.248 1171 K HN 0.024 nan 8.250 nan 0.000 0.484 1172 S N 1.875 117.600 115.700 0.042 0.000 2.469 1172 S HA -0.144 4.326 4.470 0.001 0.000 0.238 1172 S C 0.774 175.404 174.600 0.049 0.000 0.998 1172 S CA 1.406 59.630 58.200 0.040 0.000 0.957 1172 S CB -0.154 63.063 63.200 0.028 0.000 0.764 1172 S HN 0.762 nan 8.310 nan 0.000 0.514 1173 D N 0.161 120.597 120.400 0.060 0.000 2.501 1173 D HA 0.408 5.048 4.640 0.001 0.000 0.226 1173 D C 1.313 177.680 176.300 0.113 0.000 1.198 1173 D CA 0.318 54.357 54.000 0.065 0.000 0.830 1173 D CB 0.266 41.094 40.800 0.046 0.000 1.014 1173 D HN 0.399 nan 8.370 nan 0.000 0.496 1174 A N 0.665 123.580 122.820 0.158 0.000 1.972 1174 A HA -0.026 4.294 4.320 0.001 0.000 0.219 1174 A C 2.146 179.961 177.584 0.385 0.000 1.169 1174 A CA 0.603 52.816 52.037 0.294 0.000 0.635 1174 A CB -0.513 18.706 19.000 0.365 0.000 0.810 1174 A HN 0.352 nan 8.150 nan 0.000 0.446 1175 L N -0.020 121.313 121.223 0.185 0.000 2.599 1175 L HA 0.053 4.394 4.340 0.001 0.000 0.230 1175 L C 1.129 178.105 176.870 0.176 0.000 1.141 1175 L CA -0.147 54.772 54.840 0.133 0.000 0.877 1175 L CB -0.097 41.920 42.059 -0.069 0.000 1.009 1175 L HN 0.328 nan 8.230 nan 0.000 0.447 1176 S N 0.088 115.850 115.700 0.102 0.000 2.525 1176 S HA 0.274 4.744 4.470 0.001 0.000 0.285 1176 S C 1.182 175.662 174.600 -0.199 0.000 1.283 1176 S CA 0.789 58.977 58.200 -0.020 0.000 1.072 1176 S CB 0.331 63.527 63.200 -0.007 0.000 0.867 1176 S HN 0.639 nan 8.310 nan 0.000 0.492 1177 G N 3.907 112.531 108.800 -0.294 0.000 2.176 1177 G HA2 -0.196 3.764 3.960 0.001 0.000 0.232 1177 G HA3 -0.196 3.764 3.960 0.001 0.000 0.232 1177 G C -0.037 174.358 174.900 -0.841 0.000 0.986 1177 G CA -0.001 44.760 45.100 -0.565 0.000 0.643 1177 G HN 0.684 nan 8.290 nan 0.000 0.522 1178 F N 1.365 121.293 119.950 -0.037 0.000 2.523 1178 F HA 0.377 4.905 4.527 0.001 0.000 0.322 1178 F C -0.686 175.070 175.800 -0.072 0.000 1.361 1178 F CA -2.014 55.949 58.000 -0.063 0.000 1.151 1178 F CB 1.334 40.264 39.000 -0.117 0.000 1.391 1178 F HN -0.068 nan 8.300 nan 0.000 0.566 1179 P HA -0.214 nan 4.420 nan 0.000 0.216 1179 P C 1.651 178.971 177.300 0.033 0.000 1.153 1179 P CA 1.647 64.757 63.100 0.015 0.000 0.858 1179 P CB 0.546 32.239 31.700 -0.011 0.000 0.789 1180 L N -1.300 119.947 121.223 0.041 0.000 2.093 1180 L HA -0.111 4.230 4.340 0.001 0.000 0.208 1180 L C 2.901 179.805 176.870 0.057 0.000 1.085 1180 L CA 1.099 55.960 54.840 0.034 0.000 0.755 1180 L CB -0.906 41.157 42.059 0.006 0.000 0.904 1180 L HN -0.099 nan 8.230 nan 0.000 0.435 1181 L N -0.863 120.383 121.223 0.039 0.000 2.156 1181 L HA -0.176 4.165 4.340 0.001 0.000 0.208 1181 L C 2.647 179.566 176.870 0.081 0.000 1.095 1181 L CA 1.009 55.861 54.840 0.019 0.000 0.770 1181 L CB -0.373 41.603 42.059 -0.137 0.000 0.914 1181 L HN 0.327 nan 8.230 nan 0.000 0.439 1182 Q N -0.247 119.579 119.800 0.044 0.000 2.079 1182 Q HA -0.162 4.179 4.340 0.001 0.000 0.200 1182 Q C 2.452 178.473 176.000 0.035 0.000 0.974 1182 Q CA 1.584 57.402 55.803 0.025 0.000 0.840 1182 Q CB -0.207 28.538 28.738 0.013 0.000 0.898 1182 Q HN 0.548 nan 8.270 nan 0.000 0.430 1183 A N 0.318 123.167 122.820 0.047 0.000 1.930 1183 A HA -0.174 4.146 4.320 0.001 0.000 0.217 1183 A C 1.830 179.438 177.584 0.040 0.000 1.175 1183 A CA 0.905 52.960 52.037 0.030 0.000 0.627 1183 A CB -0.685 18.332 19.000 0.028 0.000 0.815 1183 A HN 0.453 nan 8.150 nan 0.000 0.443 1184 F N 0.815 120.723 119.950 -0.070 0.000 2.102 1184 F HA -0.156 4.372 4.527 0.000 0.000 0.298 1184 F C 2.168 177.930 175.800 -0.063 0.000 1.105 1184 F CA 2.240 60.190 58.000 -0.083 0.000 1.239 1184 F CB -0.219 38.729 39.000 -0.087 0.000 0.991 1184 F HN 0.205 nan 8.300 nan 0.000 0.474 1185 K N 0.444 120.844 120.400 -0.001 0.000 2.044 1185 K HA -0.268 4.053 4.320 0.001 0.000 0.210 1185 K C 2.097 178.622 176.600 -0.126 0.000 1.049 1185 K CA 2.159 58.395 56.287 -0.084 0.000 0.927 1185 K CB -0.149 32.348 32.500 -0.006 0.000 0.713 1185 K HN 0.252 nan 8.250 nan 0.000 0.443 1186 K N 0.063 120.414 120.400 -0.082 0.000 2.026 1186 K HA -0.153 4.168 4.320 0.001 0.000 0.208 1186 K C 2.337 178.875 176.600 -0.103 0.000 1.048 1186 K CA 1.546 57.792 56.287 -0.069 0.000 0.929 1186 K CB -0.162 32.313 32.500 -0.042 0.000 0.713 1186 K HN 0.085 nan 8.250 nan 0.000 0.439 1187 R N 0.734 121.143 120.500 -0.151 0.000 2.088 1187 R HA -0.128 4.212 4.340 0.001 0.000 0.232 1187 R C 2.171 178.360 176.300 -0.186 0.000 1.136 1187 R CA 1.700 57.695 56.100 -0.175 0.000 0.926 1187 R CB -0.267 29.888 30.300 -0.242 0.000 0.837 1187 R HN 0.085 nan 8.270 nan 0.000 0.429 1188 I N 0.553 120.923 120.570 -0.334 0.000 2.208 1188 I HA -0.246 3.924 4.170 0.001 0.000 0.245 1188 I C 2.146 178.215 176.117 -0.080 0.000 1.097 1188 I CA 1.477 62.630 61.300 -0.244 0.000 1.363 1188 I CB -1.305 36.400 38.000 -0.493 0.000 1.051 1188 I HN 0.156 nan 8.210 nan 0.000 0.413 1189 S N 0.736 116.390 115.700 -0.077 0.000 2.419 1189 S HA -0.106 4.364 4.470 0.001 0.000 0.233 1189 S C 2.138 176.739 174.600 0.001 0.000 1.016 1189 S CA 1.263 59.464 58.200 0.002 0.000 0.974 1189 S CB -0.147 63.055 63.200 0.005 0.000 0.786 1189 S HN 0.442 nan 8.310 nan 0.000 0.492 1190 S N 1.070 116.759 115.700 -0.019 0.000 2.453 1190 S HA 0.158 4.628 4.470 0.001 0.000 0.231 1190 S C 0.731 175.336 174.600 0.009 0.000 1.005 1190 S CA 0.232 58.428 58.200 -0.007 0.000 0.949 1190 S CB -0.303 62.887 63.200 -0.016 0.000 0.774 1190 S HN 0.447 nan 8.310 nan 0.000 0.510 1191 I N 3.135 123.718 120.570 0.022 0.000 2.742 1191 I HA -0.008 4.163 4.170 0.001 0.000 0.287 1191 I C -1.398 174.734 176.117 0.025 0.000 1.186 1191 I CA -1.388 59.936 61.300 0.040 0.000 1.417 1191 I CB 0.441 38.481 38.000 0.068 0.000 1.377 1191 I HN 0.031 nan 8.210 nan 0.000 0.556 1192 P HA -0.310 nan 4.420 nan 0.000 0.219 1192 P C 1.608 178.908 177.300 -0.001 0.000 1.159 1192 P CA 2.524 65.627 63.100 0.004 0.000 0.944 1192 P CB -0.144 31.557 31.700 0.001 0.000 0.792 1193 T N -2.796 111.754 114.554 -0.008 0.000 2.720 1193 T HA -0.154 4.196 4.350 0.001 0.000 0.268 1193 T C 1.811 176.507 174.700 -0.006 0.000 1.037 1193 T CA 1.495 63.581 62.100 -0.022 0.000 1.144 1193 T CB -1.421 67.417 68.868 -0.050 0.000 0.864 1193 T HN 0.060 nan 8.240 nan 0.000 0.444 1194 I N 1.201 121.776 120.570 0.009 0.000 2.353 1194 I HA -0.050 4.121 4.170 0.001 0.000 0.248 1194 I C 2.864 179.004 176.117 0.037 0.000 1.119 1194 I CA 1.230 62.548 61.300 0.031 0.000 1.417 1194 I CB -0.379 37.669 38.000 0.080 0.000 1.078 1194 I HN 0.226 nan 8.210 nan 0.000 0.421 1195 K N 1.652 122.066 120.400 0.023 0.000 2.063 1195 K HA -0.258 4.062 4.320 0.001 0.000 0.208 1195 K C 2.246 178.844 176.600 -0.003 0.000 1.048 1195 K CA 1.624 57.916 56.287 0.009 0.000 0.928 1195 K CB -0.032 32.470 32.500 0.003 0.000 0.713 1195 K HN 0.131 nan 8.250 nan 0.000 0.442 1196 K N -0.321 120.083 120.400 0.006 0.000 2.057 1196 K HA -0.160 4.161 4.320 0.001 0.000 0.206 1196 K C 2.000 178.607 176.600 0.011 0.000 1.050 1196 K CA 1.283 57.570 56.287 0.000 0.000 0.935 1196 K CB -0.216 32.285 32.500 0.002 0.000 0.715 1196 K HN 0.125 nan 8.250 nan 0.000 0.439 1197 F N 1.502 121.353 119.950 -0.165 0.000 2.269 1197 F HA -0.063 4.465 4.527 0.000 0.000 0.301 1197 F C 1.518 177.162 175.800 -0.261 0.000 1.082 1197 F CA 1.083 58.936 58.000 -0.246 0.000 1.360 1197 F CB 0.098 38.871 39.000 -0.377 0.000 1.041 1197 F HN -0.018 nan 8.300 nan 0.000 0.512 1198 L N -0.569 120.558 121.223 -0.160 0.000 2.509 1198 L HA 0.211 4.552 4.340 0.001 0.000 0.222 1198 L C 1.255 178.040 176.870 -0.141 0.000 1.123 1198 L CA 0.026 54.755 54.840 -0.185 0.000 0.856 1198 L CB -0.791 41.234 42.059 -0.056 0.000 0.985 1198 L HN 0.060 nan 8.230 nan 0.000 0.456 1199 A N 0.838 123.588 122.820 -0.116 0.000 2.304 1199 A HA 0.468 4.789 4.320 0.001 0.000 0.271 1199 A C -2.076 175.442 177.584 -0.111 0.000 1.091 1199 A CA -1.204 50.781 52.037 -0.087 0.000 0.812 1199 A CB -0.322 18.643 19.000 -0.059 0.000 1.056 1199 A HN -0.068 nan 8.150 nan 0.000 0.489 1200 P HA 0.185 nan 4.420 nan 0.000 0.269 1200 P C 0.773 178.022 177.300 -0.084 0.000 1.217 1200 P CA 1.359 64.409 63.100 -0.083 0.000 0.783 1200 P CB 0.509 32.175 31.700 -0.057 0.000 0.898 1201 G N 0.270 109.020 108.800 -0.083 0.000 2.162 1201 G HA2 -0.230 3.730 3.960 0.001 0.000 0.260 1201 G HA3 -0.230 3.730 3.960 0.001 0.000 0.260 1201 G C 0.322 175.170 174.900 -0.085 0.000 0.976 1201 G CA 0.421 45.478 45.100 -0.071 0.000 0.655 1201 G HN 0.953 nan 8.290 nan 0.000 0.533 1202 S N -1.044 114.577 115.700 -0.131 0.000 2.707 1202 S HA 0.638 5.109 4.470 0.001 0.000 0.276 1202 S C 0.882 175.403 174.600 -0.132 0.000 1.179 1202 S CA -0.095 58.019 58.200 -0.143 0.000 0.992 1202 S CB 1.367 64.420 63.200 -0.246 0.000 1.030 1202 S HN 0.232 nan 8.310 nan 0.000 0.554 1203 K N 0.030 120.405 120.400 -0.042 0.000 2.546 1203 K HA 0.106 4.426 4.320 0.001 0.000 0.198 1203 K C 0.627 177.272 176.600 0.075 0.000 1.028 1203 K CA -0.065 56.273 56.287 0.084 0.000 1.150 1203 K CB -0.070 32.539 32.500 0.181 0.000 0.876 1203 K HN 0.404 nan 8.250 nan 0.000 0.508 1204 R N 1.781 122.076 120.500 -0.342 0.000 2.389 1204 R HA 0.060 4.400 4.340 0.001 0.000 0.295 1204 R C -0.598 175.613 176.300 -0.149 0.000 1.075 1204 R CA -0.203 55.593 56.100 -0.506 0.000 1.005 1204 R CB 0.515 30.115 30.300 -1.166 0.000 0.987 1204 R HN -0.236 nan 8.270 nan 0.000 0.452 1205 K N 5.574 125.982 120.400 0.013 0.000 2.174 1205 K HA 0.325 4.646 4.320 0.001 0.000 0.275 1205 K C -2.138 174.465 176.600 0.004 0.000 1.015 1205 K CA -1.813 54.493 56.287 0.032 0.000 0.933 1205 K CB 1.030 33.585 32.500 0.092 0.000 1.025 1205 K HN 0.441 nan 8.250 nan 0.000 0.463 1206 P HA 0.180 nan 4.420 nan 0.000 0.277 1206 P C -0.386 176.894 177.300 -0.034 0.000 1.271 1206 P CA -0.602 62.482 63.100 -0.026 0.000 0.795 1206 P CB 0.509 32.190 31.700 -0.033 0.000 1.101 1207 I N 0.118 120.674 120.570 -0.023 0.000 2.741 1207 I HA -0.076 4.095 4.170 0.001 0.000 0.288 1207 I C 0.993 177.075 176.117 -0.058 0.000 1.192 1207 I CA 1.025 62.310 61.300 -0.025 0.000 1.426 1207 I CB -0.997 37.003 38.000 -0.000 0.000 1.367 1207 I HN 0.173 nan 8.210 nan 0.000 0.563 1208 S N 5.406 121.035 115.700 -0.118 0.000 2.546 1208 S HA 0.097 4.568 4.470 0.001 0.000 0.290 1208 S C 0.015 174.581 174.600 -0.057 0.000 1.290 1208 S CA -0.660 57.410 58.200 -0.218 0.000 1.069 1208 S CB -0.085 62.843 63.200 -0.452 0.000 0.846 1208 S HN 0.679 nan 8.310 nan 0.000 0.495 1209 D N 1.486 121.874 120.400 -0.021 0.000 2.549 1209 D HA 0.317 4.958 4.640 0.001 0.000 0.270 1209 D C 0.234 176.534 176.300 -0.000 0.000 1.181 1209 D CA -0.867 53.136 54.000 0.005 0.000 1.070 1209 D CB 0.077 40.879 40.800 0.003 0.000 1.154 1209 D HN 0.265 nan 8.370 nan 0.000 0.602 1210 D N -0.947 119.439 120.400 -0.024 0.000 2.149 1210 D HA -0.173 4.467 4.640 0.001 0.000 0.198 1210 D C 1.673 177.938 176.300 -0.059 0.000 0.990 1210 D CA 1.415 55.381 54.000 -0.057 0.000 0.839 1210 D CB -0.027 40.748 40.800 -0.042 0.000 0.948 1210 D HN 0.475 nan 8.370 nan 0.000 0.460 1211 K N -0.298 120.088 120.400 -0.023 0.000 2.020 1211 K HA -0.264 4.056 4.320 0.001 0.000 0.212 1211 K C 2.170 178.749 176.600 -0.034 0.000 1.050 1211 K CA 1.138 57.411 56.287 -0.022 0.000 0.929 1211 K CB -0.352 32.147 32.500 -0.001 0.000 0.714 1211 K HN 0.190 nan 8.250 nan 0.000 0.443 1212 Y N 1.440 121.656 120.300 -0.140 0.000 2.053 1212 Y HA -0.301 4.250 4.550 0.001 0.000 0.277 1212 Y C 2.000 177.724 175.900 -0.294 0.000 1.159 1212 Y CA 1.970 59.964 58.100 -0.177 0.000 1.125 1212 Y CB -0.582 37.793 38.460 -0.141 0.000 0.969 1212 Y HN -0.111 nan 8.280 nan 0.000 0.492 1213 V N 0.792 120.514 119.914 -0.319 0.000 2.324 1213 V HA -0.316 3.804 4.120 0.001 0.000 0.250 1213 V C 2.517 178.349 176.094 -0.437 0.000 1.060 1213 V CA 2.313 64.202 62.300 -0.686 0.000 1.042 1213 V CB -0.684 30.735 31.823 -0.675 0.000 0.650 1213 V HN 0.449 nan 8.190 nan 0.000 0.450 1214 E N 0.172 120.220 120.200 -0.253 0.000 2.047 1214 E HA -0.174 4.176 4.350 0.001 0.000 0.191 1214 E C 2.349 178.857 176.600 -0.153 0.000 0.987 1214 E CA 1.963 58.279 56.400 -0.140 0.000 0.799 1214 E CB -0.397 29.256 29.700 -0.079 0.000 0.752 1214 E HN 0.641 nan 8.360 nan 0.000 0.449 1215 T N 0.986 115.415 114.554 -0.207 0.000 2.652 1215 T HA -0.134 4.216 4.350 0.001 0.000 0.267 1215 T C 2.094 176.620 174.700 -0.290 0.000 1.039 1215 T CA 1.569 63.557 62.100 -0.186 0.000 1.153 1215 T CB -0.434 68.333 68.868 -0.170 0.000 0.863 1215 T HN -0.018 nan 8.240 nan 0.000 0.428 1216 V N 1.452 120.994 119.914 -0.619 0.000 2.231 1216 V HA -0.252 3.869 4.120 0.001 0.000 0.248 1216 V C 2.649 178.552 176.094 -0.318 0.000 1.054 1216 V CA 1.872 63.666 62.300 -0.843 0.000 1.015 1216 V CB -0.577 30.679 31.823 -0.944 0.000 0.638 1216 V HN 0.384 nan 8.190 nan 0.000 0.444 1217 R N -0.757 119.631 120.500 -0.187 0.000 2.139 1217 R HA -0.187 4.154 4.340 0.001 0.000 0.243 1217 R C 2.513 178.819 176.300 0.011 0.000 1.145 1217 R CA 1.629 57.664 56.100 -0.108 0.000 0.976 1217 R CB -0.311 29.979 30.300 -0.017 0.000 0.866 1217 R HN 0.530 nan 8.270 nan 0.000 0.449 1218 R N -0.191 120.311 120.500 0.004 0.000 2.056 1218 R HA -0.059 4.282 4.340 0.001 0.000 0.227 1218 R C 2.315 178.654 176.300 0.064 0.000 1.149 1218 R CA 1.518 57.651 56.100 0.055 0.000 0.937 1218 R CB -0.668 29.654 30.300 0.037 0.000 0.835 1218 R HN 0.050 nan 8.270 nan 0.000 0.430 1219 V N 1.819 121.769 119.914 0.060 0.000 2.380 1219 V HA -0.230 3.890 4.120 0.001 0.000 0.251 1219 V C 2.107 178.211 176.094 0.016 0.000 1.063 1219 V CA 1.744 64.105 62.300 0.103 0.000 1.055 1219 V CB -0.415 31.540 31.823 0.219 0.000 0.657 1219 V HN 0.322 nan 8.190 nan 0.000 0.455 1220 L N -1.833 119.366 121.223 -0.040 0.000 2.638 1220 L HA 0.311 4.652 4.340 0.001 0.000 0.232 1220 L C 1.030 177.880 176.870 -0.033 0.000 1.099 1220 L CA -0.143 54.630 54.840 -0.112 0.000 0.883 1220 L CB 0.021 42.025 42.059 -0.092 0.000 1.136 1220 L HN 0.173 nan 8.230 nan 0.000 0.492 1221 R N 0.446 120.960 120.500 0.023 0.000 3.416 1221 R HA -0.175 4.165 4.340 0.001 0.000 0.263 1221 R C -0.486 175.822 176.300 0.014 0.000 1.053 1221 R CA 0.702 56.888 56.100 0.143 0.000 0.705 1221 R CB -1.593 28.801 30.300 0.157 0.000 1.124 1221 R HN 0.379 nan 8.270 nan 0.000 0.444 1222 M N -1.787 117.555 119.600 -0.429 0.000 2.948 1222 M HA 0.328 4.808 4.480 0.001 0.000 0.278 1222 M C -0.669 174.956 176.300 -1.126 0.000 1.293 1222 M CA -0.991 53.824 55.300 -0.808 0.000 0.777 1222 M CB 1.117 33.045 32.600 -1.120 0.000 1.713 1222 M HN 0.056 nan 8.290 nan 0.000 0.444 1223 Y N -0.474 119.557 120.300 -0.449 0.000 2.970 1223 Y HA -0.253 4.298 4.550 0.001 0.000 0.164 1223 Y C -0.565 175.121 175.900 -0.355 0.000 1.661 1223 Y CA 0.468 58.364 58.100 -0.340 0.000 0.895 1223 Y CB -2.686 35.558 38.460 -0.360 0.000 1.437 1223 Y HN 0.540 nan 8.280 nan 0.000 0.371 1224 Y N -1.036 119.338 120.300 0.122 0.000 2.589 1224 Y HA 0.190 4.740 4.550 -0.000 0.000 0.271 1224 Y C 1.156 177.109 175.900 0.088 0.000 1.107 1224 Y CA -0.023 58.138 58.100 0.101 0.000 1.273 1224 Y CB 0.714 39.196 38.460 0.036 0.000 1.266 1224 Y HN 0.402 nan 8.280 nan 0.000 0.504 1225 D N 1.308 121.833 120.400 0.208 0.000 2.434 1225 D HA 0.290 4.931 4.640 0.001 0.000 0.275 1225 D C -1.305 175.056 176.300 0.101 0.000 1.172 1225 D CA 0.043 54.122 54.000 0.131 0.000 0.916 1225 D CB 0.778 41.639 40.800 0.101 0.000 1.041 1225 D HN -0.147 nan 8.370 nan 0.000 0.501 1226 V N 2.979 122.958 119.914 0.109 0.000 2.383 1226 V HA 0.304 4.425 4.120 0.001 0.000 0.275 1226 V C 0.482 176.609 176.094 0.055 0.000 1.036 1226 V CA -0.683 61.666 62.300 0.082 0.000 0.889 1226 V CB 1.484 33.361 31.823 0.090 0.000 0.985 1226 V HN 0.197 nan 8.190 nan 0.000 0.459 1227 K N 6.548 126.970 120.400 0.036 0.000 2.110 1227 K HA 0.628 4.948 4.320 0.001 0.000 0.263 1227 K C -1.953 174.649 176.600 0.002 0.000 0.975 1227 K CA -1.739 54.555 56.287 0.013 0.000 0.895 1227 K CB 1.055 33.557 32.500 0.004 0.000 1.060 1227 K HN 0.523 nan 8.250 nan 0.000 0.448 1228 P HA 0.000 nan 4.420 nan 0.000 0.216 1228 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 1228 P CB 0.000 31.652 31.700 -0.079 0.000 0.726