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 1vf2_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 0.000 176.654 176.600 0.090 0.000 0.988 1004 K CA 0.000 56.328 56.287 0.069 0.000 0.838 1004 K CB 0.000 32.544 32.500 0.074 0.000 1.064 1005 P HA 0.169 nan 4.420 nan 0.000 0.267 1005 P C -0.395 176.981 177.300 0.127 0.000 1.205 1005 P CA 0.251 63.425 63.100 0.123 0.000 0.765 1005 P CB 0.781 32.559 31.700 0.130 0.000 0.828 1006 V N 4.912 124.890 119.914 0.108 0.000 2.357 1006 V HA 0.267 4.387 4.120 -0.000 0.000 0.284 1006 V C 0.479 176.630 176.094 0.094 0.000 1.018 1006 V CA -0.677 61.668 62.300 0.075 0.000 0.841 1006 V CB 1.303 33.175 31.823 0.081 0.000 0.991 1006 V HN 0.363 nan 8.190 nan 0.000 0.437 1007 L N 5.254 126.479 121.223 0.003 0.000 2.264 1007 L HA 0.523 4.862 4.340 -0.000 0.000 0.289 1007 L C -1.039 175.827 176.870 -0.006 0.000 1.044 1007 L CA -0.564 54.291 54.840 0.025 0.000 0.807 1007 L CB 0.485 42.502 42.059 -0.070 0.000 1.192 1007 L HN 0.508 nan 8.230 nan 0.000 0.425 1008 Y N 3.593 123.906 120.300 0.022 0.000 2.353 1008 Y HA 0.531 5.082 4.550 0.001 0.000 0.340 1008 Y C -0.169 175.813 175.900 0.137 0.000 0.972 1008 Y CA -0.122 58.001 58.100 0.039 0.000 1.157 1008 Y CB 0.805 39.278 38.460 0.022 0.000 1.157 1008 Y HN 0.425 nan 8.280 nan 0.000 0.495 1009 Y N 1.394 121.702 120.300 0.015 0.000 2.955 1009 Y HA 0.446 4.996 4.550 -0.000 0.000 0.330 1009 Y C -1.640 174.219 175.900 -0.067 0.000 1.480 1009 Y CA -2.252 55.789 58.100 -0.097 0.000 1.096 1009 Y CB 0.714 39.229 38.460 0.092 0.000 1.828 1009 Y HN 0.283 nan 8.280 nan 0.000 0.428 1010 F N 1.296 121.153 119.950 -0.155 0.000 2.368 1010 F HA 0.296 4.822 4.527 -0.001 0.000 0.315 1010 F C 0.941 176.903 175.800 0.270 0.000 1.145 1010 F CA -0.617 57.395 58.000 0.020 0.000 1.095 1010 F CB 0.286 39.159 39.000 -0.212 0.000 1.286 1010 F HN 0.333 nan 8.300 nan 0.000 0.530 1011 N N 0.883 119.678 118.700 0.159 0.000 3.050 1011 N HA 0.337 5.077 4.740 -0.000 0.000 0.289 1011 N C -0.392 175.133 175.510 0.025 0.000 1.209 1011 N CA 0.201 53.002 53.050 -0.415 0.000 1.154 1011 N CB -0.466 37.533 38.487 -0.812 0.000 1.444 1011 N HN 0.827 nan 8.380 nan 0.000 0.529 1012 G N 0.877 109.808 108.800 0.218 0.000 2.488 1012 G HA2 0.190 4.150 3.960 -0.000 0.000 0.301 1012 G HA3 0.190 4.150 3.960 -0.000 0.000 0.301 1012 G C 0.379 175.356 174.900 0.129 0.000 1.339 1012 G CA -0.598 44.504 45.100 0.002 0.000 0.803 1012 G HN 0.286 nan 8.290 nan 0.000 0.482 1013 R N -0.342 120.118 120.500 -0.068 0.000 2.089 1013 R HA 0.291 4.631 4.340 -0.000 0.000 0.222 1013 R C 2.051 178.479 176.300 0.213 0.000 1.151 1013 R CA 1.584 57.733 56.100 0.081 0.000 0.908 1013 R CB -0.960 29.348 30.300 0.014 0.000 0.813 1013 R HN 1.454 nan 8.270 nan 0.000 0.440 1014 G N 0.863 109.793 108.800 0.216 0.000 2.594 1014 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.297 1014 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.297 1014 G C 0.230 175.227 174.900 0.162 0.000 1.273 1014 G CA 0.776 46.122 45.100 0.409 0.000 0.974 1014 G HN 0.410 nan 8.290 nan 0.000 0.552 1015 K N -0.521 119.910 120.400 0.051 0.000 2.426 1015 K HA 0.246 4.566 4.320 -0.000 0.000 0.193 1015 K C 2.296 178.764 176.600 -0.221 0.000 1.028 1015 K CA 0.958 57.204 56.287 -0.069 0.000 1.047 1015 K CB 0.110 32.600 32.500 -0.016 0.000 0.821 1015 K HN 0.306 nan 8.250 nan 0.000 0.513 1016 M N 1.042 120.362 119.600 -0.466 0.000 2.476 1016 M HA 0.001 4.481 4.480 -0.000 0.000 0.262 1016 M C 1.705 177.963 176.300 -0.071 0.000 1.111 1016 M CA 1.369 56.449 55.300 -0.368 0.000 1.127 1016 M CB 0.215 32.471 32.600 -0.574 0.000 1.376 1016 M HN -0.074 nan 8.290 nan 0.000 0.465 1017 E N -0.204 120.023 120.200 0.045 0.000 2.097 1017 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 1017 E C 1.749 178.532 176.600 0.306 0.000 1.000 1017 E CA 2.112 58.645 56.400 0.221 0.000 0.804 1017 E CB -0.338 29.505 29.700 0.239 0.000 0.740 1017 E HN 0.526 nan 8.360 nan 0.000 0.454 1018 S N -0.481 115.326 115.700 0.177 0.000 2.419 1018 S HA -0.059 4.411 4.470 -0.000 0.000 0.233 1018 S C 1.862 176.564 174.600 0.171 0.000 1.016 1018 S CA 0.975 59.299 58.200 0.207 0.000 0.974 1018 S CB -0.230 63.110 63.200 0.233 0.000 0.786 1018 S HN 0.302 nan 8.310 nan 0.000 0.492 1019 I N 1.022 121.617 120.570 0.041 0.000 2.353 1019 I HA -0.129 4.041 4.170 -0.000 0.000 0.248 1019 I C 2.548 178.559 176.117 -0.177 0.000 1.119 1019 I CA 0.949 62.194 61.300 -0.091 0.000 1.417 1019 I CB -0.254 37.661 38.000 -0.142 0.000 1.078 1019 I HN 0.176 nan 8.210 nan 0.000 0.421 1020 R N -0.140 120.278 120.500 -0.136 0.000 2.081 1020 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 1020 R C 2.105 178.211 176.300 -0.323 0.000 1.131 1020 R CA 1.746 57.700 56.100 -0.243 0.000 0.960 1020 R CB -0.397 29.977 30.300 0.124 0.000 0.856 1020 R HN 0.328 nan 8.270 nan 0.000 0.436 1021 W N 0.713 121.829 121.300 -0.306 0.000 2.355 1021 W HA -0.166 4.494 4.660 -0.000 0.000 0.309 1021 W C 2.058 178.364 176.519 -0.354 0.000 1.206 1021 W CA 0.801 57.886 57.345 -0.435 0.000 1.284 1021 W CB -0.630 28.804 29.460 -0.043 0.000 1.145 1021 W HN 0.055 nan 8.180 nan 0.000 0.502 1022 L N -0.121 121.119 121.223 0.028 0.000 2.046 1022 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 1022 L C 2.141 178.900 176.870 -0.185 0.000 1.077 1022 L CA 1.794 56.588 54.840 -0.076 0.000 0.747 1022 L CB -1.083 40.858 42.059 -0.196 0.000 0.896 1022 L HN -0.013 nan 8.230 nan 0.000 0.432 1023 L N -1.140 119.948 121.223 -0.224 0.000 2.056 1023 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 1023 L C 2.624 179.385 176.870 -0.181 0.000 1.078 1023 L CA 1.171 55.886 54.840 -0.208 0.000 0.749 1023 L CB -0.826 41.124 42.059 -0.181 0.000 0.901 1023 L HN 0.343 nan 8.230 nan 0.000 0.433 1024 A N 0.023 122.700 122.820 -0.239 0.000 1.902 1024 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 1024 A C 2.516 179.950 177.584 -0.249 0.000 1.181 1024 A CA 1.712 53.571 52.037 -0.296 0.000 0.623 1024 A CB -0.758 17.771 19.000 -0.784 0.000 0.818 1024 A HN 0.406 nan 8.150 nan 0.000 0.443 1025 A N -0.347 122.328 122.820 -0.241 0.000 1.978 1025 A HA 0.155 4.475 4.320 -0.000 0.000 0.220 1025 A C 2.232 179.743 177.584 -0.122 0.000 1.170 1025 A CA 1.933 53.901 52.037 -0.115 0.000 0.636 1025 A CB -0.735 18.256 19.000 -0.015 0.000 0.810 1025 A HN 1.148 nan 8.150 nan 0.000 0.448 1026 A N -1.693 121.005 122.820 -0.204 0.000 2.251 1026 A HA 0.425 4.745 4.320 -0.000 0.000 0.209 1026 A C 1.704 179.115 177.584 -0.289 0.000 1.187 1026 A CA 1.067 52.932 52.037 -0.287 0.000 0.823 1026 A CB -1.037 17.625 19.000 -0.564 0.000 0.846 1026 A HN 1.882 nan 8.150 nan 0.000 0.486 1027 G N -0.970 107.707 108.800 -0.204 0.000 2.198 1027 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 1027 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 1027 G C 0.080 174.880 174.900 -0.167 0.000 1.025 1027 G CA 0.345 45.354 45.100 -0.152 0.000 0.769 1027 G HN 0.794 nan 8.290 nan 0.000 0.507 1028 V N 0.322 120.108 119.914 -0.213 0.000 2.407 1028 V HA 0.428 4.548 4.120 -0.000 0.000 0.278 1028 V C 0.691 176.771 176.094 -0.023 0.000 1.037 1028 V CA -0.681 61.526 62.300 -0.155 0.000 0.900 1028 V CB 1.815 33.474 31.823 -0.274 0.000 0.983 1028 V HN 0.424 nan 8.190 nan 0.000 0.459 1029 E N 3.971 124.148 120.200 -0.038 0.000 2.283 1029 E HA 0.533 4.883 4.350 -0.000 0.000 0.278 1029 E C -1.243 175.355 176.600 -0.004 0.000 1.027 1029 E CA -0.372 55.961 56.400 -0.111 0.000 0.843 1029 E CB 1.024 30.654 29.700 -0.116 0.000 1.062 1029 E HN 0.566 nan 8.360 nan 0.000 0.401 1030 F N 0.620 120.546 119.950 -0.039 0.000 2.650 1030 F HA 0.580 5.107 4.527 0.000 0.000 0.320 1030 F C -0.585 175.191 175.800 -0.041 0.000 1.091 1030 F CA -1.084 56.896 58.000 -0.033 0.000 0.962 1030 F CB 0.966 39.947 39.000 -0.031 0.000 1.363 1030 F HN 0.225 nan 8.300 nan 0.000 0.482 1031 E N 0.274 120.597 120.200 0.206 0.000 2.281 1031 E HA 0.482 4.832 4.350 -0.000 0.000 0.262 1031 E C -1.381 175.257 176.600 0.063 0.000 0.933 1031 E CA -1.076 55.356 56.400 0.052 0.000 0.809 1031 E CB 2.590 32.271 29.700 -0.030 0.000 1.242 1031 E HN 0.672 nan 8.360 nan 0.000 0.418 1032 E N 0.589 120.706 120.200 -0.138 0.000 2.288 1032 E HA 0.449 4.799 4.350 -0.000 0.000 0.268 1032 E C -1.302 174.897 176.600 -0.669 0.000 0.885 1032 E CA -0.807 55.368 56.400 -0.374 0.000 0.767 1032 E CB 2.676 32.099 29.700 -0.462 0.000 1.220 1032 E HN 0.057 nan 8.360 nan 0.000 0.427 1033 V N 3.435 122.925 119.914 -0.706 0.000 2.349 1033 V HA 0.288 4.408 4.120 -0.000 0.000 0.284 1033 V C -1.093 174.745 176.094 -0.427 0.000 1.014 1033 V CA -0.699 61.220 62.300 -0.635 0.000 0.826 1033 V CB 0.126 31.428 31.823 -0.868 0.000 1.009 1033 V HN 0.505 nan 8.190 nan 0.000 0.431 1034 F N 5.015 124.943 119.950 -0.038 0.000 2.420 1034 F HA 0.522 5.049 4.527 -0.000 0.000 0.352 1034 F C 0.061 175.874 175.800 0.022 0.000 1.108 1034 F CA -1.134 56.876 58.000 0.017 0.000 1.162 1034 F CB 0.918 39.963 39.000 0.074 0.000 1.118 1034 F HN 0.193 nan 8.300 nan 0.000 0.510 1035 L N 3.741 125.071 121.223 0.177 0.000 2.281 1035 L HA 0.279 4.619 4.340 -0.000 0.000 0.285 1035 L C 0.725 177.753 176.870 0.264 0.000 1.074 1035 L CA 0.454 55.380 54.840 0.144 0.000 0.817 1035 L CB 0.765 42.806 42.059 -0.030 0.000 1.168 1035 L HN 0.665 nan 8.230 nan 0.000 0.434 1036 E N 0.243 120.570 120.200 0.212 0.000 2.606 1036 E HA 0.128 4.477 4.350 -0.000 0.000 0.224 1036 E C -0.174 176.508 176.600 0.137 0.000 0.930 1036 E CA 0.117 56.623 56.400 0.176 0.000 1.125 1036 E CB 0.943 30.729 29.700 0.142 0.000 1.123 1036 E HN 0.680 nan 8.360 nan 0.000 0.522 1037 T N -1.740 112.904 114.554 0.149 0.000 2.909 1037 T HA 0.399 4.749 4.350 -0.000 0.000 0.299 1037 T C 0.365 175.163 174.700 0.164 0.000 1.073 1037 T CA -0.928 61.250 62.100 0.129 0.000 0.999 1037 T CB 2.665 71.597 68.868 0.106 0.000 1.098 1037 T HN -0.168 nan 8.240 nan 0.000 0.477 1038 R N 0.709 121.299 120.500 0.149 0.000 2.152 1038 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 1038 R C 1.926 178.339 176.300 0.188 0.000 1.117 1038 R CA 1.468 57.683 56.100 0.193 0.000 0.981 1038 R CB -0.652 29.737 30.300 0.148 0.000 0.870 1038 R HN 0.753 nan 8.270 nan 0.000 0.451 1039 E N 0.887 121.167 120.200 0.133 0.000 2.017 1039 E HA -0.239 4.110 4.350 -0.000 0.000 0.193 1039 E C 1.852 178.514 176.600 0.103 0.000 0.997 1039 E CA 1.917 58.376 56.400 0.099 0.000 0.804 1039 E CB -0.256 29.491 29.700 0.077 0.000 0.757 1039 E HN 0.718 nan 8.360 nan 0.000 0.448 1040 Q N -0.365 119.511 119.800 0.126 0.000 2.170 1040 Q HA -0.211 4.128 4.340 -0.000 0.000 0.203 1040 Q C 2.176 178.272 176.000 0.160 0.000 0.976 1040 Q CA 1.538 57.417 55.803 0.128 0.000 0.858 1040 Q CB -0.699 28.122 28.738 0.138 0.000 0.907 1040 Q HN 0.277 nan 8.270 nan 0.000 0.433 1041 Y N 2.227 122.570 120.300 0.073 0.000 2.133 1041 Y HA -0.125 4.425 4.550 0.001 0.000 0.287 1041 Y C 1.837 177.766 175.900 0.048 0.000 1.134 1041 Y CA 1.901 60.042 58.100 0.068 0.000 1.133 1041 Y CB -0.207 38.307 38.460 0.090 0.000 0.987 1041 Y HN 0.135 nan 8.280 nan 0.000 0.502 1042 E N 0.121 120.244 120.200 -0.128 0.000 2.118 1042 E HA -0.219 4.130 4.350 -0.000 0.000 0.195 1042 E C 2.090 178.597 176.600 -0.155 0.000 0.992 1042 E CA 1.403 57.670 56.400 -0.221 0.000 0.804 1042 E CB -0.153 29.513 29.700 -0.057 0.000 0.741 1042 E HN 0.504 nan 8.360 nan 0.000 0.458 1043 K N 0.305 120.666 120.400 -0.064 0.000 2.148 1043 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 1043 K C 2.075 178.638 176.600 -0.062 0.000 1.050 1043 K CA 0.529 56.792 56.287 -0.040 0.000 0.942 1043 K CB -0.028 32.476 32.500 0.007 0.000 0.724 1043 K HN 0.029 nan 8.250 nan 0.000 0.446 1044 L N 1.087 122.263 121.223 -0.078 0.000 2.109 1044 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 1044 L C 1.888 178.668 176.870 -0.151 0.000 1.086 1044 L CA 1.360 56.150 54.840 -0.082 0.000 0.760 1044 L CB -0.202 41.849 42.059 -0.014 0.000 0.910 1044 L HN 0.104 nan 8.230 nan 0.000 0.437 1045 L N -1.385 119.682 121.223 -0.260 0.000 2.141 1045 L HA -0.201 4.139 4.340 -0.000 0.000 0.209 1045 L C 2.519 179.298 176.870 -0.152 0.000 1.094 1045 L CA 0.840 55.532 54.840 -0.247 0.000 0.763 1045 L CB -0.489 41.350 42.059 -0.367 0.000 0.908 1045 L HN 0.328 nan 8.230 nan 0.000 0.437 1046 Q N 0.744 120.466 119.800 -0.129 0.000 2.020 1046 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 1046 Q C 2.380 178.335 176.000 -0.074 0.000 0.982 1046 Q CA 2.446 58.198 55.803 -0.085 0.000 0.838 1046 Q CB -0.296 28.403 28.738 -0.064 0.000 0.899 1046 Q HN 0.535 nan 8.270 nan 0.000 0.423 1047 S N -1.317 114.338 115.700 -0.074 0.000 2.440 1047 S HA -0.016 4.454 4.470 -0.000 0.000 0.238 1047 S C 1.516 176.068 174.600 -0.080 0.000 1.010 1047 S CA 0.857 59.016 58.200 -0.068 0.000 0.972 1047 S CB -0.832 62.328 63.200 -0.066 0.000 0.774 1047 S HN 0.810 nan 8.310 nan 0.000 0.501 1048 G N 1.854 110.597 108.800 -0.094 0.000 2.198 1048 G HA2 -0.291 3.668 3.960 -0.000 0.000 0.260 1048 G HA3 -0.291 3.668 3.960 -0.000 0.000 0.260 1048 G C 0.459 175.290 174.900 -0.116 0.000 1.025 1048 G CA 0.434 45.474 45.100 -0.100 0.000 0.769 1048 G HN 1.072 nan 8.290 nan 0.000 0.507 1049 I N -2.594 117.900 120.570 -0.126 0.000 3.428 1049 I HA 0.392 4.562 4.170 -0.000 0.000 0.286 1049 I C 0.877 176.899 176.117 -0.159 0.000 1.287 1049 I CA 0.192 61.403 61.300 -0.149 0.000 1.396 1049 I CB 0.070 37.962 38.000 -0.178 0.000 1.062 1049 I HN 0.118 nan 8.210 nan 0.000 0.471 1050 L N 2.070 123.212 121.223 -0.134 0.000 2.314 1050 L HA 0.305 4.645 4.340 -0.000 0.000 0.275 1050 L C 1.303 178.089 176.870 -0.141 0.000 1.068 1050 L CA -0.305 54.475 54.840 -0.100 0.000 0.894 1050 L CB 1.404 43.450 42.059 -0.021 0.000 1.275 1050 L HN 0.314 nan 8.230 nan 0.000 0.432 1051 M N 2.391 121.839 119.600 -0.254 0.000 2.116 1051 M HA -0.249 4.231 4.480 -0.000 0.000 0.255 1051 M C 0.441 176.385 176.300 -0.593 0.000 1.075 1051 M CA 2.429 57.428 55.300 -0.502 0.000 1.087 1051 M CB 0.071 32.214 32.600 -0.762 0.000 1.340 1051 M HN 0.426 nan 8.290 nan 0.000 0.402 1052 F N 0.352 120.310 119.950 0.012 0.000 2.708 1052 F HA 0.299 4.825 4.527 -0.001 0.000 0.300 1052 F C 0.516 176.346 175.800 0.050 0.000 1.118 1052 F CA -0.313 57.703 58.000 0.028 0.000 1.307 1052 F CB -0.266 38.755 39.000 0.034 0.000 0.986 1052 F HN 0.286 nan 8.300 nan 0.000 0.522 1053 Q N -0.637 119.243 119.800 0.134 0.000 2.481 1053 Q HA -0.261 4.079 4.340 -0.000 0.000 0.258 1053 Q C -0.157 175.996 176.000 0.255 0.000 0.961 1053 Q CA 0.808 56.697 55.803 0.142 0.000 1.121 1053 Q CB -1.814 27.004 28.738 0.132 0.000 1.503 1053 Q HN 0.556 nan 8.270 nan 0.000 0.544 1054 Q N 0.058 120.003 119.800 0.241 0.000 2.399 1054 Q HA 0.732 5.072 4.340 -0.000 0.000 0.276 1054 Q C -0.472 175.657 176.000 0.215 0.000 1.098 1054 Q CA -0.650 55.303 55.803 0.250 0.000 0.827 1054 Q CB 2.685 31.566 28.738 0.238 0.000 1.386 1054 Q HN 0.160 nan 8.270 nan 0.000 0.443 1055 V N -1.817 118.232 119.914 0.225 0.000 2.919 1055 V HA 0.668 4.788 4.120 -0.000 0.000 0.316 1055 V C -2.589 173.691 176.094 0.309 0.000 1.077 1055 V CA -2.635 59.806 62.300 0.235 0.000 0.977 1055 V CB 0.914 32.852 31.823 0.190 0.000 1.039 1055 V HN 0.617 nan 8.190 nan 0.000 0.441 1056 P HA 0.218 nan 4.420 nan 0.000 0.266 1056 P C -0.636 176.736 177.300 0.120 0.000 1.193 1056 P CA 0.126 63.316 63.100 0.150 0.000 0.770 1056 P CB 0.194 31.872 31.700 -0.037 0.000 0.836 1057 M N 2.636 122.309 119.600 0.121 0.000 2.324 1057 M HA 0.386 4.866 4.480 -0.000 0.000 0.288 1057 M C -2.104 174.253 176.300 0.095 0.000 1.097 1057 M CA -0.799 54.533 55.300 0.053 0.000 0.928 1057 M CB 2.194 34.769 32.600 -0.041 0.000 1.648 1057 M HN 0.029 nan 8.290 nan 0.000 0.460 1058 V N 4.299 124.237 119.914 0.040 0.000 2.577 1058 V HA 0.420 4.540 4.120 -0.000 0.000 0.303 1058 V C -0.567 175.548 176.094 0.036 0.000 1.042 1058 V CA -0.721 61.621 62.300 0.070 0.000 0.872 1058 V CB 2.252 34.086 31.823 0.018 0.000 0.998 1058 V HN 0.785 nan 8.190 nan 0.000 0.423 1059 E N 5.278 125.535 120.200 0.095 0.000 2.089 1059 E HA 0.589 4.939 4.350 -0.000 0.000 0.284 1059 E C -0.796 175.835 176.600 0.052 0.000 1.023 1059 E CA -0.156 56.275 56.400 0.053 0.000 0.819 1059 E CB 2.223 31.987 29.700 0.106 0.000 1.076 1059 E HN 0.558 nan 8.360 nan 0.000 0.396 1060 I N 2.237 122.814 120.570 0.013 0.000 2.692 1060 I HA 0.111 4.281 4.170 -0.000 0.000 0.293 1060 I C -1.130 174.993 176.117 0.010 0.000 1.200 1060 I CA -0.539 60.788 61.300 0.045 0.000 1.036 1060 I CB 1.684 39.738 38.000 0.090 0.000 1.258 1060 I HN 0.372 nan 8.210 nan 0.000 0.421 1061 D N 5.823 126.255 120.400 0.053 0.000 2.692 1061 D HA -0.194 4.446 4.640 -0.000 0.000 0.233 1061 D C 0.944 177.238 176.300 -0.010 0.000 1.172 1061 D CA 1.726 55.750 54.000 0.040 0.000 0.636 1061 D CB -1.128 39.728 40.800 0.093 0.000 1.028 1061 D HN 1.228 nan 8.370 nan 0.000 0.419 1062 G N -1.008 107.785 108.800 -0.011 0.000 2.153 1062 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.252 1062 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.252 1062 G C 0.281 175.146 174.900 -0.057 0.000 0.994 1062 G CA 0.761 45.845 45.100 -0.027 0.000 0.698 1062 G HN 0.473 nan 8.290 nan 0.000 0.521 1063 M N -0.315 119.236 119.600 -0.081 0.000 2.464 1063 M HA 0.450 4.930 4.480 -0.000 0.000 0.308 1063 M C -0.440 175.797 176.300 -0.104 0.000 1.127 1063 M CA -0.931 54.300 55.300 -0.115 0.000 0.913 1063 M CB 2.126 34.611 32.600 -0.190 0.000 1.689 1063 M HN -0.150 nan 8.290 nan 0.000 0.445 1064 K N 4.242 124.576 120.400 -0.110 0.000 2.290 1064 K HA 0.486 4.806 4.320 -0.000 0.000 0.250 1064 K C -0.939 175.593 176.600 -0.114 0.000 1.092 1064 K CA -0.063 56.155 56.287 -0.115 0.000 1.006 1064 K CB -0.019 32.398 32.500 -0.137 0.000 1.549 1064 K HN 0.696 nan 8.250 nan 0.000 0.436 1065 L N 2.634 123.797 121.223 -0.101 0.000 2.305 1065 L HA 0.307 4.647 4.340 -0.000 0.000 0.281 1065 L C 0.541 177.389 176.870 -0.037 0.000 1.085 1065 L CA -0.847 53.943 54.840 -0.084 0.000 0.813 1065 L CB 1.017 43.010 42.059 -0.109 0.000 1.157 1065 L HN 0.208 nan 8.230 nan 0.000 0.436 1066 V N 0.386 120.299 119.914 -0.002 0.000 3.103 1066 V HA 0.634 4.754 4.120 -0.000 0.000 0.318 1066 V C -0.866 175.290 176.094 0.104 0.000 1.114 1066 V CA -0.802 61.536 62.300 0.063 0.000 1.020 1066 V CB 1.789 33.675 31.823 0.105 0.000 1.085 1066 V HN 0.791 nan 8.190 nan 0.000 0.446 1067 Q N 0.418 120.293 119.800 0.124 0.000 2.238 1067 Q HA -0.119 4.221 4.340 -0.000 0.000 0.293 1067 Q C 0.861 176.899 176.000 0.064 0.000 1.068 1067 Q CA 0.827 56.693 55.803 0.105 0.000 0.653 1067 Q CB -1.748 27.062 28.738 0.120 0.000 0.781 1067 Q HN 1.218 nan 8.270 nan 0.000 0.319 1068 T N 0.837 115.423 114.554 0.053 0.000 2.620 1068 T HA -0.291 4.059 4.350 -0.000 0.000 0.267 1068 T C 1.587 176.313 174.700 0.042 0.000 1.044 1068 T CA 2.015 64.135 62.100 0.033 0.000 1.161 1068 T CB -0.010 68.879 68.868 0.035 0.000 0.862 1068 T HN 0.465 nan 8.240 nan 0.000 0.438 1069 R N 1.476 122.018 120.500 0.070 0.000 2.120 1069 R HA 0.117 4.457 4.340 -0.000 0.000 0.234 1069 R C 2.365 178.711 176.300 0.077 0.000 1.123 1069 R CA 1.522 57.684 56.100 0.103 0.000 0.975 1069 R CB -0.922 29.448 30.300 0.118 0.000 0.866 1069 R HN 0.399 nan 8.270 nan 0.000 0.446 1070 A N 0.373 123.232 122.820 0.064 0.000 1.877 1070 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 1070 A C 2.229 179.833 177.584 0.033 0.000 1.186 1070 A CA 1.620 53.692 52.037 0.059 0.000 0.620 1070 A CB -0.557 18.476 19.000 0.055 0.000 0.822 1070 A HN 0.350 nan 8.150 nan 0.000 0.443 1071 I N -0.440 120.132 120.570 0.005 0.000 2.179 1071 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 1071 I C 2.421 178.490 176.117 -0.080 0.000 1.088 1071 I CA 1.119 62.410 61.300 -0.014 0.000 1.357 1071 I CB -0.374 37.609 38.000 -0.028 0.000 1.051 1071 I HN 0.282 nan 8.210 nan 0.000 0.409 1072 L N 0.376 121.492 121.223 -0.179 0.000 2.017 1072 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 1072 L C 2.364 178.791 176.870 -0.739 0.000 1.073 1072 L CA 1.344 55.885 54.840 -0.499 0.000 0.745 1072 L CB -0.772 40.998 42.059 -0.482 0.000 0.894 1072 L HN 0.274 nan 8.230 nan 0.000 0.432 1073 N N -0.571 117.869 118.700 -0.432 0.000 2.094 1073 N HA -0.276 4.464 4.740 -0.000 0.000 0.191 1073 N C 1.694 177.126 175.510 -0.129 0.000 1.023 1073 N CA 1.534 54.431 53.050 -0.255 0.000 0.857 1073 N CB -0.537 38.040 38.487 0.150 0.000 1.013 1073 N HN 0.342 nan 8.380 nan 0.000 0.426 1074 Y N 1.087 121.295 120.300 -0.153 0.000 2.200 1074 Y HA 0.009 4.560 4.550 0.001 0.000 0.290 1074 Y C 2.124 177.937 175.900 -0.146 0.000 1.137 1074 Y CA 1.197 59.237 58.100 -0.100 0.000 1.163 1074 Y CB -0.330 38.084 38.460 -0.076 0.000 0.988 1074 Y HN -0.004 nan 8.280 nan 0.000 0.518 1075 I N -0.014 120.446 120.570 -0.183 0.000 2.226 1075 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 1075 I C 2.647 178.626 176.117 -0.231 0.000 1.100 1075 I CA 1.190 62.385 61.300 -0.175 0.000 1.374 1075 I CB -0.725 37.207 38.000 -0.113 0.000 1.057 1075 I HN 0.329 nan 8.210 nan 0.000 0.413 1076 A N 0.883 123.433 122.820 -0.450 0.000 1.902 1076 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 1076 A C 2.429 179.906 177.584 -0.177 0.000 1.181 1076 A CA 1.985 53.757 52.037 -0.441 0.000 0.623 1076 A CB -1.404 17.042 19.000 -0.923 0.000 0.818 1076 A HN 0.459 nan 8.150 nan 0.000 0.443 1077 G N -0.572 108.160 108.800 -0.115 0.000 2.404 1077 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 1077 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 1077 G C 1.641 176.423 174.900 -0.196 0.000 1.174 1077 G CA 1.124 46.235 45.100 0.019 0.000 0.780 1077 G HN 0.572 nan 8.290 nan 0.000 0.537 1078 K N -0.558 119.562 120.400 -0.466 0.000 2.103 1078 K HA -0.096 4.224 4.320 -0.000 0.000 0.207 1078 K C 0.885 177.099 176.600 -0.643 0.000 1.048 1078 K CA 0.945 56.823 56.287 -0.681 0.000 0.930 1078 K CB -0.193 31.642 32.500 -1.109 0.000 0.716 1078 K HN 0.428 nan 8.250 nan 0.000 0.444 1079 Y N 1.127 121.322 120.300 -0.175 0.000 2.746 1079 Y HA 0.219 4.769 4.550 -0.000 0.000 0.312 1079 Y C -0.637 175.218 175.900 -0.074 0.000 1.117 1079 Y CA -0.686 57.346 58.100 -0.113 0.000 1.324 1079 Y CB -0.547 37.844 38.460 -0.116 0.000 1.173 1079 Y HN 0.143 nan 8.280 nan 0.000 0.529 1080 N N 0.771 119.481 118.700 0.016 0.000 2.686 1080 N HA -0.228 4.512 4.740 -0.000 0.000 0.261 1080 N C -0.337 175.211 175.510 0.064 0.000 1.001 1080 N CA 0.611 53.683 53.050 0.036 0.000 0.764 1080 N CB -1.233 37.267 38.487 0.020 0.000 0.898 1080 N HN 0.490 nan 8.380 nan 0.000 0.544 1081 L N -0.880 120.395 121.223 0.086 0.000 3.229 1081 L HA 0.202 4.542 4.340 -0.000 0.000 0.286 1081 L C 0.183 177.174 176.870 0.200 0.000 1.239 1081 L CA -0.154 54.749 54.840 0.106 0.000 1.035 1081 L CB 0.262 42.363 42.059 0.070 0.000 1.408 1081 L HN 0.288 nan 8.230 nan 0.000 0.593 1082 Y N 1.243 121.588 120.300 0.075 0.000 2.681 1082 Y HA 0.517 5.067 4.550 -0.000 0.000 0.267 1082 Y C 1.074 177.012 175.900 0.063 0.000 1.166 1082 Y CA -0.476 57.685 58.100 0.102 0.000 1.209 1082 Y CB 0.156 38.656 38.460 0.066 0.000 1.161 1082 Y HN 0.184 nan 8.280 nan 0.000 0.534 1083 G N 1.236 110.159 108.800 0.205 0.000 2.757 1083 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.638 1083 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.638 1083 G C 0.680 175.609 174.900 0.047 0.000 1.344 1083 G CA -0.068 45.092 45.100 0.100 0.000 0.855 1083 G HN 0.374 nan 8.290 nan 0.000 0.537 1084 K N -0.644 119.768 120.400 0.020 0.000 2.348 1084 K HA 0.377 4.697 4.320 -0.000 0.000 0.194 1084 K C 0.480 177.071 176.600 -0.015 0.000 1.052 1084 K CA 1.210 57.499 56.287 0.003 0.000 1.004 1084 K CB 0.461 32.965 32.500 0.007 0.000 0.873 1084 K HN 0.807 nan 8.250 nan 0.000 0.523 1085 D N -0.655 119.730 120.400 -0.025 0.000 2.636 1085 D HA 0.173 4.813 4.640 -0.000 0.000 0.275 1085 D C 0.762 177.023 176.300 -0.066 0.000 1.130 1085 D CA -0.909 53.067 54.000 -0.039 0.000 1.031 1085 D CB 0.583 41.368 40.800 -0.024 0.000 1.451 1085 D HN -0.124 nan 8.370 nan 0.000 0.505 1086 L N -0.846 120.335 121.223 -0.069 0.000 2.131 1086 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 1086 L C 1.846 178.669 176.870 -0.079 0.000 1.092 1086 L CA 1.143 55.930 54.840 -0.088 0.000 0.759 1086 L CB -0.438 41.580 42.059 -0.068 0.000 0.903 1086 L HN 0.313 nan 8.230 nan 0.000 0.435 1087 K N 0.283 120.651 120.400 -0.054 0.000 2.097 1087 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 1087 K C 1.991 178.559 176.600 -0.052 0.000 1.050 1087 K CA 1.143 57.403 56.287 -0.046 0.000 0.938 1087 K CB -0.133 32.352 32.500 -0.025 0.000 0.718 1087 K HN 0.313 nan 8.250 nan 0.000 0.442 1088 E N -0.165 120.011 120.200 -0.039 0.000 2.107 1088 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 1088 E C 2.041 178.615 176.600 -0.043 0.000 0.982 1088 E CA 0.386 56.771 56.400 -0.024 0.000 0.809 1088 E CB 0.016 29.723 29.700 0.013 0.000 0.756 1088 E HN 0.110 nan 8.360 nan 0.000 0.459 1089 R N 1.170 121.622 120.500 -0.080 0.000 2.120 1089 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 1089 R C 2.018 178.259 176.300 -0.100 0.000 1.123 1089 R CA 1.283 57.301 56.100 -0.137 0.000 0.975 1089 R CB -0.225 29.864 30.300 -0.352 0.000 0.866 1089 R HN 0.132 nan 8.270 nan 0.000 0.446 1090 A N 0.975 123.730 122.820 -0.109 0.000 1.930 1090 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 1090 A C 2.377 179.857 177.584 -0.173 0.000 1.175 1090 A CA 0.931 52.904 52.037 -0.107 0.000 0.627 1090 A CB -0.376 18.572 19.000 -0.087 0.000 0.815 1090 A HN 0.306 nan 8.150 nan 0.000 0.443 1091 L N -0.638 120.442 121.223 -0.239 0.000 2.056 1091 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 1091 L C 2.469 178.901 176.870 -0.730 0.000 1.078 1091 L CA 1.088 55.608 54.840 -0.533 0.000 0.749 1091 L CB -0.530 41.262 42.059 -0.445 0.000 0.901 1091 L HN 0.351 nan 8.230 nan 0.000 0.433 1092 I N -0.017 120.365 120.570 -0.314 0.000 2.163 1092 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 1092 I C 2.129 178.158 176.117 -0.148 0.000 1.085 1092 I CA 1.320 62.542 61.300 -0.130 0.000 1.347 1092 I CB -0.416 37.677 38.000 0.154 0.000 1.044 1092 I HN 0.282 nan 8.210 nan 0.000 0.408 1093 D N 0.382 120.745 120.400 -0.061 0.000 2.144 1093 D HA -0.217 4.423 4.640 -0.000 0.000 0.199 1093 D C 2.076 178.319 176.300 -0.095 0.000 0.984 1093 D CA 1.278 55.246 54.000 -0.053 0.000 0.834 1093 D CB -0.171 40.648 40.800 0.031 0.000 0.955 1093 D HN 0.329 nan 8.370 nan 0.000 0.465 1094 M N -0.507 119.018 119.600 -0.125 0.000 2.099 1094 M HA -0.220 4.260 4.480 -0.000 0.000 0.262 1094 M C 1.751 178.121 176.300 0.116 0.000 1.067 1094 M CA 1.326 56.599 55.300 -0.045 0.000 1.124 1094 M CB -0.062 32.481 32.600 -0.095 0.000 1.353 1094 M HN -0.070 nan 8.290 nan 0.000 0.410 1095 Y N -0.018 120.302 120.300 0.033 0.000 2.145 1095 Y HA -0.139 4.411 4.550 -0.000 0.000 0.286 1095 Y C 2.571 178.501 175.900 0.051 0.000 1.145 1095 Y CA 1.014 59.203 58.100 0.148 0.000 1.148 1095 Y CB -1.607 36.944 38.460 0.153 0.000 0.981 1095 Y HN 0.066 nan 8.280 nan 0.000 0.507 1096 V N -0.109 119.781 119.914 -0.040 0.000 2.490 1096 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 1096 V C 2.532 178.533 176.094 -0.156 0.000 1.061 1096 V CA 1.822 63.920 62.300 -0.336 0.000 1.064 1096 V CB -1.378 29.849 31.823 -0.992 0.000 0.670 1096 V HN 0.543 nan 8.190 nan 0.000 0.461 1097 G N -0.013 108.751 108.800 -0.061 0.000 2.422 1097 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 1097 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 1097 G C 1.593 176.523 174.900 0.051 0.000 1.146 1097 G CA 0.920 46.017 45.100 -0.006 0.000 0.769 1097 G HN 0.572 nan 8.290 nan 0.000 0.547 1098 G N 0.721 109.613 108.800 0.153 0.000 2.414 1098 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.215 1098 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.215 1098 G C 2.004 176.841 174.900 -0.106 0.000 1.188 1098 G CA 2.169 47.399 45.100 0.217 0.000 0.783 1098 G HN 0.532 nan 8.290 nan 0.000 0.537 1099 T N -1.146 113.408 114.554 -0.000 0.000 2.915 1099 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 1099 T C 1.835 176.432 174.700 -0.172 0.000 1.071 1099 T CA 1.642 63.638 62.100 -0.174 0.000 1.132 1099 T CB -0.142 68.625 68.868 -0.168 0.000 0.878 1099 T HN 0.226 nan 8.240 nan 0.000 0.479 1100 D N 1.635 122.042 120.400 0.013 0.000 2.117 1100 D HA -0.096 4.544 4.640 -0.000 0.000 0.198 1100 D C 1.817 178.013 176.300 -0.174 0.000 0.982 1100 D CA 0.956 54.981 54.000 0.041 0.000 0.828 1100 D CB -0.393 40.436 40.800 0.047 0.000 0.967 1100 D HN 0.226 nan 8.370 nan 0.000 0.464 1101 D N -0.326 119.927 120.400 -0.245 0.000 2.117 1101 D HA -0.131 4.509 4.640 -0.000 0.000 0.197 1101 D C 2.092 177.964 176.300 -0.713 0.000 0.987 1101 D CA 0.411 54.152 54.000 -0.432 0.000 0.829 1101 D CB -0.393 40.276 40.800 -0.218 0.000 0.961 1101 D HN 0.211 nan 8.370 nan 0.000 0.460 1102 L N 0.458 121.330 121.223 -0.586 0.000 1.989 1102 L HA -0.123 4.217 4.340 -0.000 0.000 0.211 1102 L C 2.241 178.989 176.870 -0.203 0.000 1.071 1102 L CA 1.676 56.286 54.840 -0.383 0.000 0.749 1102 L CB -0.500 41.221 42.059 -0.563 0.000 0.890 1102 L HN -0.009 nan 8.230 nan 0.000 0.431 1103 M N -1.208 118.242 119.600 -0.251 0.000 2.296 1103 M HA -0.072 4.407 4.480 -0.000 0.000 0.265 1103 M C 2.077 178.302 176.300 -0.125 0.000 1.064 1103 M CA 1.263 56.462 55.300 -0.169 0.000 1.109 1103 M CB -0.930 31.540 32.600 -0.217 0.000 1.396 1103 M HN 0.493 nan 8.290 nan 0.000 0.430 1104 G N -0.080 108.578 108.800 -0.237 0.000 2.448 1104 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 1104 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 1104 G C 1.045 175.867 174.900 -0.130 0.000 1.127 1104 G CA 0.465 45.433 45.100 -0.220 0.000 0.766 1104 G HN 0.327 nan 8.290 nan 0.000 0.552 1105 F N 0.176 120.166 119.950 0.067 0.000 2.502 1105 F HA 0.248 4.775 4.527 -0.000 0.000 0.298 1105 F C 2.187 178.071 175.800 0.140 0.000 1.111 1105 F CA 0.255 58.339 58.000 0.139 0.000 1.445 1105 F CB -0.040 39.099 39.000 0.231 0.000 1.081 1105 F HN 0.062 nan 8.300 nan 0.000 0.558 1106 L N -1.030 120.333 121.223 0.233 0.000 2.640 1106 L HA 0.056 4.396 4.340 -0.000 0.000 0.230 1106 L C 1.962 178.954 176.870 0.202 0.000 1.123 1106 L CA -0.094 54.857 54.840 0.186 0.000 0.900 1106 L CB -0.065 42.017 42.059 0.038 0.000 1.146 1106 L HN 0.098 nan 8.230 nan 0.000 0.484 1107 L N 0.177 121.498 121.223 0.163 0.000 2.083 1107 L HA -0.172 4.167 4.340 -0.000 0.000 0.209 1107 L C 2.569 179.586 176.870 0.246 0.000 1.083 1107 L CA 2.154 57.093 54.840 0.166 0.000 0.752 1107 L CB -0.209 41.901 42.059 0.086 0.000 0.899 1107 L HN 0.326 nan 8.230 nan 0.000 0.433 1108 S N -2.181 113.657 115.700 0.229 0.000 2.528 1108 S HA -0.094 4.375 4.470 -0.000 0.000 0.219 1108 S C 1.947 176.769 174.600 0.370 0.000 0.985 1108 S CA 0.133 58.486 58.200 0.255 0.000 0.914 1108 S CB -1.019 62.252 63.200 0.118 0.000 0.776 1108 S HN 0.376 nan 8.310 nan 0.000 0.526 1109 F N 3.960 124.026 119.950 0.194 0.000 2.063 1109 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 1109 F C -1.015 174.862 175.800 0.128 0.000 1.105 1109 F CA 1.791 59.877 58.000 0.143 0.000 1.215 1109 F CB -1.448 37.616 39.000 0.107 0.000 0.972 1109 F HN 0.223 nan 8.300 nan 0.000 0.483 1110 P HA -0.199 nan 4.420 nan 0.000 0.217 1110 P C 1.269 178.445 177.300 -0.206 0.000 1.148 1110 P CA 1.773 64.866 63.100 -0.012 0.000 0.828 1110 P CB -0.297 31.375 31.700 -0.045 0.000 0.783 1111 F N -1.939 118.011 119.950 0.001 0.000 2.789 1111 F HA 0.117 4.645 4.527 0.000 0.000 0.300 1111 F C 1.292 177.058 175.800 -0.056 0.000 1.132 1111 F CA -0.024 57.963 58.000 -0.022 0.000 1.404 1111 F CB -0.767 38.224 39.000 -0.015 0.000 1.114 1111 F HN -0.191 nan 8.300 nan 0.000 0.584 1112 L N 0.283 121.518 121.223 0.020 0.000 2.436 1112 L HA 0.233 4.573 4.340 -0.000 0.000 0.265 1112 L C 0.967 177.763 176.870 -0.122 0.000 1.168 1112 L CA -0.759 54.039 54.840 -0.071 0.000 0.815 1112 L CB 0.687 42.639 42.059 -0.178 0.000 1.109 1112 L HN 0.057 nan 8.230 nan 0.000 0.462 1113 S N 0.834 116.484 115.700 -0.082 0.000 2.593 1113 S HA 0.242 4.712 4.470 -0.000 0.000 0.269 1113 S C 1.106 175.640 174.600 -0.109 0.000 1.334 1113 S CA -0.217 57.939 58.200 -0.073 0.000 1.015 1113 S CB 1.473 64.650 63.200 -0.037 0.000 0.912 1113 S HN 0.709 nan 8.310 nan 0.000 0.541 1114 A N 1.232 124.002 122.820 -0.083 0.000 2.032 1114 A HA -0.141 4.179 4.320 -0.000 0.000 0.221 1114 A C 2.140 179.691 177.584 -0.055 0.000 1.165 1114 A CA 1.595 53.588 52.037 -0.073 0.000 0.645 1114 A CB -0.724 18.253 19.000 -0.039 0.000 0.807 1114 A HN 0.878 nan 8.150 nan 0.000 0.453 1115 E N 0.259 120.432 120.200 -0.044 0.000 2.021 1115 E HA -0.119 4.231 4.350 -0.000 0.000 0.189 1115 E C 1.363 177.945 176.600 -0.030 0.000 0.980 1115 E CA 1.128 57.512 56.400 -0.025 0.000 0.803 1115 E CB -0.570 29.120 29.700 -0.017 0.000 0.766 1115 E HN 0.596 nan 8.360 nan 0.000 0.449 1116 D N 1.274 121.645 120.400 -0.048 0.000 2.218 1116 D HA -0.111 4.529 4.640 -0.000 0.000 0.204 1116 D C 1.756 178.017 176.300 -0.065 0.000 0.976 1116 D CA 0.754 54.726 54.000 -0.047 0.000 0.853 1116 D CB -0.053 40.716 40.800 -0.051 0.000 0.939 1116 D HN 0.169 nan 8.370 nan 0.000 0.481 1117 K N 0.495 120.799 120.400 -0.161 0.000 2.103 1117 K HA -0.091 4.229 4.320 -0.000 0.000 0.207 1117 K C 2.196 178.854 176.600 0.096 0.000 1.048 1117 K CA 0.622 56.738 56.287 -0.285 0.000 0.930 1117 K CB 0.035 32.214 32.500 -0.535 0.000 0.716 1117 K HN 0.025 nan 8.250 nan 0.000 0.444 1118 V N 1.343 121.298 119.914 0.069 0.000 2.358 1118 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 1118 V C 1.962 178.127 176.094 0.118 0.000 1.047 1118 V CA 1.679 64.046 62.300 0.112 0.000 1.035 1118 V CB -0.342 31.519 31.823 0.063 0.000 0.658 1118 V HN 0.184 nan 8.190 nan 0.000 0.452 1119 K N 0.150 120.599 120.400 0.082 0.000 2.025 1119 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 1119 K C 2.239 178.914 176.600 0.125 0.000 1.049 1119 K CA 1.307 57.641 56.287 0.078 0.000 0.933 1119 K CB -0.448 32.070 32.500 0.030 0.000 0.714 1119 K HN 0.386 nan 8.250 nan 0.000 0.438 1120 Q N 0.323 120.211 119.800 0.147 0.000 2.084 1120 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 1120 Q C 2.176 178.366 176.000 0.316 0.000 0.978 1120 Q CA 1.714 57.651 55.803 0.224 0.000 0.844 1120 Q CB -0.740 28.160 28.738 0.270 0.000 0.898 1120 Q HN 0.427 nan 8.270 nan 0.000 0.426 1121 C N -0.294 119.216 119.300 0.349 0.000 2.413 1121 C HA -0.040 4.419 4.460 -0.000 0.000 0.276 1121 C C 2.674 177.743 174.990 0.131 0.000 1.236 1121 C CA 1.303 60.459 59.018 0.230 0.000 1.735 1121 C CB -1.407 26.485 27.740 0.255 0.000 2.031 1121 C HN 0.647 nan 8.230 nan 0.000 0.474 1122 A N -0.861 122.042 122.820 0.137 0.000 1.930 1122 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 1122 A C 1.988 179.624 177.584 0.086 0.000 1.175 1122 A CA 1.652 53.743 52.037 0.090 0.000 0.627 1122 A CB -0.996 18.056 19.000 0.086 0.000 0.815 1122 A HN 0.698 nan 8.150 nan 0.000 0.443 1123 F N 0.853 120.783 119.950 -0.032 0.000 2.075 1123 F HA -0.164 4.363 4.527 0.000 0.000 0.297 1123 F C 2.234 177.953 175.800 -0.135 0.000 1.113 1123 F CA 2.077 60.018 58.000 -0.097 0.000 1.218 1123 F CB -0.397 38.528 39.000 -0.124 0.000 0.984 1123 F HN 0.028 nan 8.300 nan 0.000 0.472 1124 V N -0.175 119.732 119.914 -0.013 0.000 2.332 1124 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 1124 V C 2.396 178.384 176.094 -0.177 0.000 1.055 1124 V CA 1.745 63.981 62.300 -0.106 0.000 1.038 1124 V CB -0.957 30.889 31.823 0.038 0.000 0.651 1124 V HN 0.306 nan 8.190 nan 0.000 0.450 1125 V N 0.124 119.968 119.914 -0.117 0.000 2.358 1125 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 1125 V C 2.573 178.571 176.094 -0.159 0.000 1.047 1125 V CA 2.154 64.384 62.300 -0.117 0.000 1.035 1125 V CB -0.655 31.143 31.823 -0.042 0.000 0.658 1125 V HN 0.632 nan 8.190 nan 0.000 0.452 1126 E N 0.816 120.911 120.200 -0.175 0.000 2.058 1126 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 1126 E C 2.177 178.620 176.600 -0.262 0.000 0.997 1126 E CA 1.515 57.801 56.400 -0.190 0.000 0.801 1126 E CB -0.251 29.332 29.700 -0.194 0.000 0.746 1126 E HN 0.328 nan 8.360 nan 0.000 0.450 1127 K N 0.142 120.309 120.400 -0.389 0.000 2.097 1127 K HA -0.016 4.304 4.320 -0.000 0.000 0.206 1127 K C 2.076 178.578 176.600 -0.164 0.000 1.049 1127 K CA 1.161 57.255 56.287 -0.321 0.000 0.933 1127 K CB -0.606 31.665 32.500 -0.382 0.000 0.717 1127 K HN 0.255 nan 8.250 nan 0.000 0.442 1128 A N 1.162 123.818 122.820 -0.273 0.000 1.873 1128 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 1128 A C 2.312 179.460 177.584 -0.726 0.000 1.186 1128 A CA 2.549 54.209 52.037 -0.627 0.000 0.616 1128 A CB -0.938 17.521 19.000 -0.902 0.000 0.823 1128 A HN 0.495 nan 8.150 nan 0.000 0.442 1129 T N -2.617 111.727 114.554 -0.350 0.000 3.014 1129 T HA -0.026 4.323 4.350 -0.000 0.000 0.263 1129 T C 1.823 176.565 174.700 0.070 0.000 1.078 1129 T CA 1.608 63.707 62.100 -0.000 0.000 1.135 1129 T CB -0.311 68.644 68.868 0.145 0.000 0.895 1129 T HN 0.643 nan 8.240 nan 0.000 0.480 1130 S N 0.227 115.888 115.700 -0.065 0.000 2.502 1130 S HA 0.288 4.758 4.470 -0.000 0.000 0.215 1130 S C 1.949 176.466 174.600 -0.139 0.000 1.009 1130 S CA -0.188 57.975 58.200 -0.061 0.000 0.908 1130 S CB 0.040 63.187 63.200 -0.089 0.000 0.801 1130 S HN 0.556 nan 8.310 nan 0.000 0.505 1131 R N -1.085 119.265 120.500 -0.249 0.000 2.306 1131 R HA 0.315 4.655 4.340 -0.000 0.000 0.183 1131 R C 1.433 177.430 176.300 -0.506 0.000 0.937 1131 R CA 0.202 56.044 56.100 -0.430 0.000 1.118 1131 R CB -0.255 29.652 30.300 -0.655 0.000 1.224 1131 R HN 0.340 nan 8.270 nan 0.000 0.597 1132 Y N -0.077 120.128 120.300 -0.157 0.000 2.177 1132 Y HA 0.050 4.600 4.550 -0.000 0.000 0.291 1132 Y C 2.017 177.929 175.900 0.019 0.000 1.117 1132 Y CA 0.931 58.978 58.100 -0.089 0.000 1.114 1132 Y CB -0.475 37.994 38.460 0.014 0.000 1.017 1132 Y HN -0.039 nan 8.280 nan 0.000 0.505 1133 F N 0.122 120.019 119.950 -0.088 0.000 2.091 1133 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 1133 F C -0.486 174.994 175.800 -0.533 0.000 1.103 1133 F CA 0.810 58.531 58.000 -0.465 0.000 1.228 1133 F CB -2.484 35.870 39.000 -1.078 0.000 0.984 1133 F HN 0.088 nan 8.300 nan 0.000 0.477 1134 P HA -0.144 nan 4.420 nan 0.000 0.215 1134 P C 1.662 178.923 177.300 -0.065 0.000 1.153 1134 P CA 2.323 65.461 63.100 0.063 0.000 0.853 1134 P CB -0.179 31.584 31.700 0.106 0.000 0.788 1135 A N -1.353 121.349 122.820 -0.196 0.000 1.883 1135 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 1135 A C 1.973 179.299 177.584 -0.431 0.000 1.186 1135 A CA 1.648 53.475 52.037 -0.350 0.000 0.624 1135 A CB -1.939 16.748 19.000 -0.521 0.000 0.822 1135 A HN 0.158 nan 8.150 nan 0.000 0.444 1136 Y N -0.643 119.546 120.300 -0.185 0.000 2.337 1136 Y HA -0.015 4.534 4.550 -0.000 0.000 0.293 1136 Y C 2.379 178.116 175.900 -0.273 0.000 1.123 1136 Y CA 1.196 59.113 58.100 -0.305 0.000 1.201 1136 Y CB -0.395 37.867 38.460 -0.330 0.000 1.011 1136 Y HN 0.437 nan 8.280 nan 0.000 0.545 1137 E N 1.200 121.365 120.200 -0.060 0.000 2.077 1137 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 1137 E C 2.099 178.684 176.600 -0.024 0.000 0.989 1137 E CA 1.494 57.891 56.400 -0.005 0.000 0.800 1137 E CB -0.121 29.682 29.700 0.172 0.000 0.746 1137 E HN 0.336 nan 8.360 nan 0.000 0.452 1138 K N -0.445 119.921 120.400 -0.057 0.000 2.148 1138 K HA -0.075 4.245 4.320 -0.000 0.000 0.204 1138 K C 1.892 178.412 176.600 -0.133 0.000 1.050 1138 K CA 1.191 57.434 56.287 -0.074 0.000 0.942 1138 K CB 0.061 32.512 32.500 -0.082 0.000 0.724 1138 K HN 0.067 nan 8.250 nan 0.000 0.446 1139 V N 1.677 121.465 119.914 -0.209 0.000 2.307 1139 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 1139 V C 2.274 178.109 176.094 -0.432 0.000 1.045 1139 V CA 1.516 63.619 62.300 -0.328 0.000 1.024 1139 V CB -0.342 31.235 31.823 -0.408 0.000 0.651 1139 V HN 0.311 nan 8.190 nan 0.000 0.449 1140 L N -0.304 120.797 121.223 -0.204 0.000 2.083 1140 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 1140 L C 2.584 179.526 176.870 0.120 0.000 1.083 1140 L CA 1.774 56.636 54.840 0.037 0.000 0.752 1140 L CB -0.550 41.520 42.059 0.017 0.000 0.899 1140 L HN 0.289 nan 8.230 nan 0.000 0.433 1141 K N 0.052 120.463 120.400 0.019 0.000 2.103 1141 K HA -0.166 4.154 4.320 -0.000 0.000 0.204 1141 K C 1.532 178.158 176.600 0.043 0.000 1.052 1141 K CA 1.372 57.684 56.287 0.043 0.000 0.945 1141 K CB 0.085 32.596 32.500 0.018 0.000 0.722 1141 K HN 0.168 nan 8.250 nan 0.000 0.443 1142 D N -0.442 119.941 120.400 -0.028 0.000 2.178 1142 D HA -0.156 4.483 4.640 -0.000 0.000 0.201 1142 D C 1.311 177.655 176.300 0.072 0.000 0.980 1142 D CA 1.330 55.317 54.000 -0.022 0.000 0.842 1142 D CB 0.104 40.849 40.800 -0.092 0.000 0.948 1142 D HN 0.625 nan 8.370 nan 0.000 0.472 1143 H N -4.445 114.641 119.070 0.027 0.000 3.170 1143 H HA 0.373 4.929 4.556 -0.000 0.000 0.264 1143 H C 1.294 176.644 175.328 0.037 0.000 1.113 1143 H CA 0.270 56.341 56.048 0.039 0.000 1.194 1143 H CB 0.398 30.195 29.762 0.058 0.000 1.553 1143 H HN -0.008 nan 8.280 nan 0.000 0.538 1144 G N 1.933 110.939 108.800 0.342 0.000 2.379 1144 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.297 1144 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.297 1144 G C -0.255 174.645 174.900 0.000 0.000 1.004 1144 G CA 0.683 45.869 45.100 0.144 0.000 0.921 1144 G HN 0.634 nan 8.290 nan 0.000 0.511 1145 Q N -1.076 118.603 119.800 -0.202 0.000 2.240 1145 Q HA 0.384 4.724 4.340 -0.000 0.000 0.260 1145 Q C 0.474 176.379 176.000 -0.157 0.000 1.018 1145 Q CA -0.880 54.742 55.803 -0.300 0.000 0.898 1145 Q CB 1.081 29.454 28.738 -0.608 0.000 1.301 1145 Q HN 0.150 nan 8.270 nan 0.000 0.469 1146 D N -0.061 120.248 120.400 -0.152 0.000 2.224 1146 D HA 0.017 4.657 4.640 -0.000 0.000 0.205 1146 D C -0.119 175.926 176.300 -0.425 0.000 0.965 1146 D CA 1.290 55.105 54.000 -0.309 0.000 0.852 1146 D CB 0.260 40.757 40.800 -0.505 0.000 0.947 1146 D HN 0.196 nan 8.370 nan 0.000 0.494 1147 F N -0.564 119.459 119.950 0.120 0.000 2.575 1147 F HA 0.311 4.838 4.527 -0.000 0.000 0.330 1147 F C 1.444 177.392 175.800 0.246 0.000 1.056 1147 F CA -0.901 57.235 58.000 0.226 0.000 0.964 1147 F CB 1.248 40.348 39.000 0.167 0.000 1.258 1147 F HN -0.386 nan 8.300 nan 0.000 0.484 1148 L N 0.739 122.257 121.223 0.492 0.000 2.141 1148 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 1148 L C 0.156 177.347 176.870 0.534 0.000 1.094 1148 L CA 0.942 56.023 54.840 0.401 0.000 0.763 1148 L CB -0.057 42.165 42.059 0.272 0.000 0.908 1148 L HN 0.396 nan 8.230 nan 0.000 0.437 1149 V N -1.820 118.357 119.914 0.438 0.000 3.000 1149 V HA 0.571 4.691 4.120 -0.000 0.000 0.300 1149 V C 0.333 176.558 176.094 0.219 0.000 1.251 1149 V CA -0.051 62.452 62.300 0.338 0.000 0.972 1149 V CB 1.623 33.616 31.823 0.283 0.000 1.065 1149 V HN 0.321 nan 8.190 nan 0.000 0.431 1150 G N 4.798 113.698 108.800 0.166 0.000 2.168 1150 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 1150 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 1150 G C 0.616 175.568 174.900 0.086 0.000 0.997 1150 G CA 1.324 46.485 45.100 0.101 0.000 0.708 1150 G HN 2.335 nan 8.290 nan 0.000 0.520 1151 N N -1.294 117.487 118.700 0.136 0.000 2.710 1151 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 1151 N C 0.394 175.988 175.510 0.141 0.000 1.059 1151 N CA 2.409 55.569 53.050 0.183 0.000 0.720 1151 N CB -0.677 37.874 38.487 0.106 0.000 0.983 1151 N HN 1.421 nan 8.380 nan 0.000 0.544 1152 R N -1.924 118.514 120.500 -0.103 0.000 2.690 1152 R HA 0.475 4.815 4.340 -0.000 0.000 0.269 1152 R C -1.071 174.643 176.300 -0.977 0.000 1.037 1152 R CA -1.143 54.536 56.100 -0.701 0.000 0.877 1152 R CB 0.286 30.407 30.300 -0.298 0.000 1.255 1152 R HN 0.012 nan 8.270 nan 0.000 0.467 1153 L N 2.196 122.655 121.223 -1.274 0.000 2.540 1153 L HA 0.258 4.598 4.340 -0.000 0.000 0.276 1153 L C -0.465 176.330 176.870 -0.125 0.000 1.212 1153 L CA 1.262 55.779 54.840 -0.538 0.000 0.893 1153 L CB 0.735 42.630 42.059 -0.273 0.000 1.138 1153 L HN 0.893 nan 8.230 nan 0.000 0.491 1154 S N 3.562 119.309 115.700 0.079 0.000 2.685 1154 S HA 0.269 4.739 4.470 -0.000 0.000 0.282 1154 S C 0.185 174.946 174.600 0.267 0.000 1.159 1154 S CA -0.599 57.700 58.200 0.164 0.000 0.833 1154 S CB 0.197 63.511 63.200 0.190 0.000 1.151 1154 S HN 0.764 nan 8.310 nan 0.000 0.485 1155 W N 1.656 122.981 121.300 0.040 0.000 2.325 1155 W HA -0.035 4.625 4.660 -0.000 0.000 0.299 1155 W C 2.230 178.797 176.519 0.079 0.000 1.215 1155 W CA 2.170 59.519 57.345 0.007 0.000 1.244 1155 W CB -1.191 28.183 29.460 -0.143 0.000 1.140 1155 W HN 0.889 nan 8.180 nan 0.000 0.523 1156 A N 0.224 123.098 122.820 0.091 0.000 1.978 1156 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 1156 A C 1.821 179.492 177.584 0.144 0.000 1.170 1156 A CA 2.099 54.147 52.037 0.019 0.000 0.636 1156 A CB -0.860 18.263 19.000 0.205 0.000 0.810 1156 A HN 0.337 nan 8.150 nan 0.000 0.448 1157 D N 0.131 120.704 120.400 0.288 0.000 2.097 1157 D HA -0.110 4.530 4.640 -0.000 0.000 0.197 1157 D C 1.958 178.457 176.300 0.331 0.000 0.984 1157 D CA 1.099 55.368 54.000 0.450 0.000 0.826 1157 D CB -0.276 40.828 40.800 0.508 0.000 0.973 1157 D HN 0.348 nan 8.370 nan 0.000 0.460 1158 I N 1.020 121.763 120.570 0.288 0.000 2.179 1158 I HA -0.236 3.934 4.170 -0.000 0.000 0.242 1158 I C 2.395 178.602 176.117 0.149 0.000 1.088 1158 I CA 1.321 62.789 61.300 0.281 0.000 1.357 1158 I CB -1.506 36.721 38.000 0.378 0.000 1.051 1158 I HN 0.198 nan 8.210 nan 0.000 0.409 1159 H N 0.356 119.439 119.070 0.021 0.000 2.387 1159 H HA -0.173 4.383 4.556 -0.000 0.000 0.299 1159 H C 2.210 177.402 175.328 -0.227 0.000 1.090 1159 H CA 1.426 57.386 56.048 -0.146 0.000 1.332 1159 H CB 0.290 29.879 29.762 -0.288 0.000 1.386 1159 H HN 0.160 nan 8.280 nan 0.000 0.516 1160 L N 0.798 121.956 121.223 -0.109 0.000 2.109 1160 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 1160 L C 2.338 179.144 176.870 -0.107 0.000 1.086 1160 L CA 1.079 55.786 54.840 -0.221 0.000 0.760 1160 L CB -0.777 41.100 42.059 -0.302 0.000 0.910 1160 L HN 0.202 nan 8.230 nan 0.000 0.437 1161 L N -0.086 121.140 121.223 0.005 0.000 2.046 1161 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 1161 L C 2.490 179.188 176.870 -0.287 0.000 1.077 1161 L CA 2.167 56.983 54.840 -0.039 0.000 0.747 1161 L CB -0.836 41.241 42.059 0.031 0.000 0.896 1161 L HN 0.566 nan 8.230 nan 0.000 0.432 1162 E N -0.501 119.298 120.200 -0.669 0.000 2.051 1162 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 1162 E C 2.083 178.382 176.600 -0.501 0.000 0.991 1162 E CA 1.245 57.035 56.400 -1.016 0.000 0.799 1162 E CB -0.222 28.585 29.700 -1.488 0.000 0.748 1162 E HN 0.598 nan 8.360 nan 0.000 0.449 1163 A N 1.124 123.691 122.820 -0.422 0.000 1.908 1163 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 1163 A C 2.187 179.717 177.584 -0.089 0.000 1.181 1163 A CA 1.461 53.338 52.037 -0.266 0.000 0.627 1163 A CB -0.657 18.176 19.000 -0.279 0.000 0.818 1163 A HN 0.366 nan 8.150 nan 0.000 0.445 1164 I N -0.236 120.302 120.570 -0.054 0.000 2.142 1164 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 1164 I C 2.351 178.486 176.117 0.030 0.000 1.078 1164 I CA 1.312 62.633 61.300 0.036 0.000 1.343 1164 I CB -0.409 37.554 38.000 -0.061 0.000 1.046 1164 I HN 0.300 nan 8.210 nan 0.000 0.405 1165 L N -0.351 120.864 121.223 -0.012 0.000 2.127 1165 L HA -0.243 4.097 4.340 -0.000 0.000 0.211 1165 L C 2.620 179.496 176.870 0.010 0.000 1.089 1165 L CA 1.396 56.251 54.840 0.024 0.000 0.757 1165 L CB -0.502 41.605 42.059 0.079 0.000 0.899 1165 L HN 0.321 nan 8.230 nan 0.000 0.434 1166 M N -0.986 118.594 119.600 -0.033 0.000 2.229 1166 M HA -0.146 4.334 4.480 -0.000 0.000 0.264 1166 M C 2.227 178.502 176.300 -0.041 0.000 1.063 1166 M CA 1.187 56.458 55.300 -0.049 0.000 1.114 1166 M CB -0.128 32.416 32.600 -0.093 0.000 1.387 1166 M HN 0.080 nan 8.290 nan 0.000 0.420 1167 V N 0.212 120.129 119.914 0.004 0.000 2.453 1167 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 1167 V C 1.870 177.995 176.094 0.050 0.000 1.048 1167 V CA 1.637 63.956 62.300 0.031 0.000 1.049 1167 V CB -0.652 31.256 31.823 0.142 0.000 0.672 1167 V HN 0.472 nan 8.190 nan 0.000 0.457 1168 E N -0.041 120.200 120.200 0.067 0.000 2.274 1168 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 1168 E C 2.013 178.627 176.600 0.024 0.000 0.996 1168 E CA 0.798 57.232 56.400 0.057 0.000 0.840 1168 E CB -0.064 29.668 29.700 0.054 0.000 0.772 1168 E HN 0.686 nan 8.360 nan 0.000 0.491 1169 E N 0.490 120.691 120.200 0.001 0.000 2.347 1169 E HA -0.128 4.222 4.350 -0.000 0.000 0.196 1169 E C 1.508 178.087 176.600 -0.034 0.000 1.008 1169 E CA 0.680 57.070 56.400 -0.015 0.000 0.852 1169 E CB 0.196 29.878 29.700 -0.030 0.000 0.783 1169 E HN -0.052 nan 8.360 nan 0.000 0.505 1170 K N 0.305 120.677 120.400 -0.046 0.000 2.335 1170 K HA 0.137 4.457 4.320 -0.000 0.000 0.195 1170 K C 0.294 176.889 176.600 -0.008 0.000 1.058 1170 K CA 0.433 56.685 56.287 -0.059 0.000 0.988 1170 K CB 0.773 33.202 32.500 -0.118 0.000 0.880 1170 K HN -0.205 nan 8.250 nan 0.000 0.513 1171 K N 0.269 120.678 120.400 0.015 0.000 2.740 1171 K HA 0.099 4.419 4.320 -0.000 0.000 0.246 1171 K C 0.126 176.758 176.600 0.055 0.000 1.021 1171 K CA 0.055 56.365 56.287 0.039 0.000 1.021 1171 K CB 0.847 33.377 32.500 0.050 0.000 1.233 1171 K HN 0.040 nan 8.250 nan 0.000 0.497 1172 S N 1.820 117.546 115.700 0.043 0.000 2.440 1172 S HA -0.173 4.297 4.470 -0.000 0.000 0.238 1172 S C 0.821 175.454 174.600 0.054 0.000 1.010 1172 S CA 1.516 59.742 58.200 0.043 0.000 0.972 1172 S CB -0.204 63.014 63.200 0.031 0.000 0.774 1172 S HN 0.775 nan 8.310 nan 0.000 0.501 1173 D N 0.299 120.737 120.400 0.064 0.000 2.559 1173 D HA 0.449 5.089 4.640 -0.000 0.000 0.234 1173 D C 1.281 177.652 176.300 0.119 0.000 1.226 1173 D CA 0.301 54.345 54.000 0.073 0.000 0.830 1173 D CB 0.304 41.136 40.800 0.053 0.000 1.028 1173 D HN 0.389 nan 8.370 nan 0.000 0.492 1174 A N 0.660 123.575 122.820 0.159 0.000 1.978 1174 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 1174 A C 2.129 179.935 177.584 0.370 0.000 1.170 1174 A CA 0.645 52.849 52.037 0.279 0.000 0.636 1174 A CB -0.550 18.657 19.000 0.345 0.000 0.810 1174 A HN 0.387 nan 8.150 nan 0.000 0.448 1175 L N 0.630 121.978 121.223 0.208 0.000 2.650 1175 L HA 0.034 4.374 4.340 -0.000 0.000 0.235 1175 L C 0.236 177.233 176.870 0.213 0.000 1.149 1175 L CA -0.260 54.681 54.840 0.169 0.000 0.887 1175 L CB -0.233 41.826 42.059 -0.000 0.000 1.021 1175 L HN 0.151 nan 8.230 nan 0.000 0.441 1176 S N 0.442 116.236 115.700 0.157 0.000 2.481 1176 S HA 0.348 4.818 4.470 -0.000 0.000 0.282 1176 S C 1.069 175.618 174.600 -0.086 0.000 1.243 1176 S CA 0.594 58.819 58.200 0.042 0.000 1.078 1176 S CB 0.779 63.998 63.200 0.031 0.000 0.916 1176 S HN 0.604 nan 8.310 nan 0.000 0.495 1177 G N 2.618 111.296 108.800 -0.203 0.000 2.168 1177 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.197 1177 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.197 1177 G C -0.202 174.210 174.900 -0.814 0.000 0.997 1177 G CA -0.639 44.165 45.100 -0.493 0.000 0.658 1177 G HN 0.595 nan 8.290 nan 0.000 0.513 1178 F N 0.981 120.924 119.950 -0.012 0.000 2.769 1178 F HA 0.391 4.918 4.527 0.000 0.000 0.358 1178 F C -0.980 174.792 175.800 -0.046 0.000 1.285 1178 F CA -1.839 56.139 58.000 -0.036 0.000 1.199 1178 F CB 1.744 40.698 39.000 -0.077 0.000 1.558 1178 F HN -0.096 nan 8.300 nan 0.000 0.583 1179 P HA -0.157 nan 4.420 nan 0.000 0.217 1179 P C 1.619 178.952 177.300 0.056 0.000 1.150 1179 P CA 1.425 64.550 63.100 0.043 0.000 0.832 1179 P CB 0.697 32.406 31.700 0.014 0.000 0.787 1180 L N -1.134 120.130 121.223 0.068 0.000 2.093 1180 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 1180 L C 2.876 179.789 176.870 0.071 0.000 1.085 1180 L CA 1.064 55.941 54.840 0.061 0.000 0.755 1180 L CB -0.837 41.252 42.059 0.050 0.000 0.904 1180 L HN -0.099 nan 8.230 nan 0.000 0.435 1181 L N -0.839 120.412 121.223 0.046 0.000 2.109 1181 L HA -0.192 4.148 4.340 -0.000 0.000 0.207 1181 L C 2.675 179.589 176.870 0.075 0.000 1.086 1181 L CA 1.091 55.934 54.840 0.005 0.000 0.760 1181 L CB -0.362 41.589 42.059 -0.180 0.000 0.910 1181 L HN 0.333 nan 8.230 nan 0.000 0.437 1182 Q N -0.374 119.454 119.800 0.048 0.000 2.124 1182 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 1182 Q C 2.407 178.431 176.000 0.040 0.000 0.977 1182 Q CA 1.557 57.380 55.803 0.033 0.000 0.850 1182 Q CB -0.205 28.551 28.738 0.029 0.000 0.901 1182 Q HN 0.558 nan 8.270 nan 0.000 0.429 1183 A N 0.456 123.308 122.820 0.054 0.000 1.929 1183 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 1183 A C 1.830 179.440 177.584 0.042 0.000 1.176 1183 A CA 0.794 52.852 52.037 0.034 0.000 0.628 1183 A CB -0.682 18.337 19.000 0.032 0.000 0.816 1183 A HN 0.423 nan 8.150 nan 0.000 0.444 1184 F N 1.112 121.021 119.950 -0.069 0.000 2.069 1184 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 1184 F C 2.239 178.000 175.800 -0.064 0.000 1.113 1184 F CA 2.414 60.364 58.000 -0.083 0.000 1.214 1184 F CB -0.280 38.669 39.000 -0.085 0.000 0.978 1184 F HN 0.242 nan 8.300 nan 0.000 0.474 1185 K N 0.571 120.970 120.400 -0.002 0.000 2.034 1185 K HA -0.280 4.040 4.320 -0.000 0.000 0.214 1185 K C 2.069 178.594 176.600 -0.125 0.000 1.051 1185 K CA 2.275 58.509 56.287 -0.089 0.000 0.931 1185 K CB -0.245 32.254 32.500 -0.002 0.000 0.715 1185 K HN 0.328 nan 8.250 nan 0.000 0.446 1186 K N 0.221 120.574 120.400 -0.079 0.000 2.002 1186 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 1186 K C 2.462 179.000 176.600 -0.103 0.000 1.048 1186 K CA 1.737 57.984 56.287 -0.067 0.000 0.930 1186 K CB -0.300 32.175 32.500 -0.041 0.000 0.714 1186 K HN 0.160 nan 8.250 nan 0.000 0.438 1187 R N 1.026 121.439 120.500 -0.146 0.000 2.097 1187 R HA -0.169 4.171 4.340 -0.000 0.000 0.236 1187 R C 2.239 178.429 176.300 -0.183 0.000 1.135 1187 R CA 1.739 57.737 56.100 -0.171 0.000 0.934 1187 R CB -0.209 29.954 30.300 -0.229 0.000 0.846 1187 R HN 0.096 nan 8.270 nan 0.000 0.431 1188 I N 0.772 121.150 120.570 -0.321 0.000 2.286 1188 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 1188 I C 2.175 178.247 176.117 -0.076 0.000 1.115 1188 I CA 1.370 62.528 61.300 -0.236 0.000 1.392 1188 I CB -1.321 36.392 38.000 -0.479 0.000 1.065 1188 I HN 0.177 nan 8.210 nan 0.000 0.418 1189 S N 0.799 116.455 115.700 -0.073 0.000 2.419 1189 S HA -0.109 4.361 4.470 -0.000 0.000 0.233 1189 S C 2.124 176.725 174.600 0.001 0.000 1.016 1189 S CA 1.251 59.452 58.200 0.002 0.000 0.974 1189 S CB -0.171 63.030 63.200 0.002 0.000 0.786 1189 S HN 0.440 nan 8.310 nan 0.000 0.492 1190 S N 0.977 116.666 115.700 -0.018 0.000 2.461 1190 S HA 0.190 4.660 4.470 -0.000 0.000 0.228 1190 S C 0.715 175.320 174.600 0.009 0.000 1.005 1190 S CA 0.136 58.331 58.200 -0.008 0.000 0.942 1190 S CB -0.270 62.920 63.200 -0.017 0.000 0.776 1190 S HN 0.440 nan 8.310 nan 0.000 0.514 1191 I N 3.177 123.760 120.570 0.022 0.000 2.742 1191 I HA -0.008 4.162 4.170 -0.000 0.000 0.287 1191 I C -1.423 174.709 176.117 0.025 0.000 1.186 1191 I CA -1.379 59.945 61.300 0.039 0.000 1.417 1191 I CB 0.508 38.547 38.000 0.066 0.000 1.377 1191 I HN 0.031 nan 8.210 nan 0.000 0.556 1192 P HA -0.299 nan 4.420 nan 0.000 0.221 1192 P C 1.611 178.911 177.300 0.001 0.000 1.160 1192 P CA 2.397 65.500 63.100 0.005 0.000 0.933 1192 P CB -0.123 31.578 31.700 0.003 0.000 0.793 1193 T N -3.181 111.370 114.554 -0.004 0.000 2.788 1193 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 1193 T C 1.825 176.521 174.700 -0.006 0.000 1.044 1193 T CA 1.303 63.391 62.100 -0.019 0.000 1.139 1193 T CB -1.305 67.538 68.868 -0.042 0.000 0.867 1193 T HN 0.051 nan 8.240 nan 0.000 0.454 1194 I N 0.917 121.495 120.570 0.014 0.000 2.333 1194 I HA -0.027 4.143 4.170 -0.000 0.000 0.246 1194 I C 2.926 179.065 176.117 0.036 0.000 1.106 1194 I CA 1.065 62.386 61.300 0.036 0.000 1.411 1194 I CB -0.366 37.685 38.000 0.085 0.000 1.082 1194 I HN 0.199 nan 8.210 nan 0.000 0.420 1195 K N 1.670 122.083 120.400 0.022 0.000 2.113 1195 K HA -0.273 4.047 4.320 -0.000 0.000 0.208 1195 K C 2.183 178.778 176.600 -0.007 0.000 1.047 1195 K CA 1.701 57.991 56.287 0.005 0.000 0.928 1195 K CB -0.047 32.453 32.500 0.001 0.000 0.716 1195 K HN 0.159 nan 8.250 nan 0.000 0.446 1196 K N -0.377 120.025 120.400 0.003 0.000 2.097 1196 K HA -0.155 4.165 4.320 -0.000 0.000 0.205 1196 K C 2.002 178.608 176.600 0.010 0.000 1.050 1196 K CA 1.183 57.469 56.287 -0.002 0.000 0.938 1196 K CB -0.212 32.288 32.500 -0.001 0.000 0.718 1196 K HN 0.084 nan 8.250 nan 0.000 0.442 1197 F N 1.308 121.155 119.950 -0.171 0.000 2.234 1197 F HA -0.030 4.497 4.527 -0.000 0.000 0.299 1197 F C 1.476 177.119 175.800 -0.261 0.000 1.087 1197 F CA 1.052 58.901 58.000 -0.251 0.000 1.340 1197 F CB 0.060 38.826 39.000 -0.389 0.000 1.031 1197 F HN -0.037 nan 8.300 nan 0.000 0.500 1198 L N -0.431 120.673 121.223 -0.198 0.000 2.395 1198 L HA 0.124 4.464 4.340 -0.000 0.000 0.218 1198 L C 1.452 178.220 176.870 -0.170 0.000 1.130 1198 L CA 0.157 54.865 54.840 -0.220 0.000 0.826 1198 L CB -0.930 41.083 42.059 -0.076 0.000 0.941 1198 L HN 0.087 nan 8.230 nan 0.000 0.451 1199 A N 0.693 123.434 122.820 -0.131 0.000 2.313 1199 A HA 0.408 4.728 4.320 -0.000 0.000 0.261 1199 A C -2.073 175.439 177.584 -0.119 0.000 1.090 1199 A CA -1.118 50.860 52.037 -0.097 0.000 0.807 1199 A CB -0.448 18.513 19.000 -0.065 0.000 1.055 1199 A HN -0.054 nan 8.150 nan 0.000 0.492 1200 P HA 0.233 nan 4.420 nan 0.000 0.270 1200 P C 0.751 178.002 177.300 -0.082 0.000 1.223 1200 P CA 1.284 64.333 63.100 -0.085 0.000 0.785 1200 P CB 0.606 32.270 31.700 -0.059 0.000 0.923 1201 G N 0.321 109.074 108.800 -0.080 0.000 2.159 1201 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.256 1201 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.256 1201 G C 0.374 175.227 174.900 -0.079 0.000 0.977 1201 G CA 0.455 45.515 45.100 -0.067 0.000 0.652 1201 G HN 0.940 nan 8.290 nan 0.000 0.531 1202 S N -0.943 114.683 115.700 -0.122 0.000 2.686 1202 S HA 0.639 5.109 4.470 -0.000 0.000 0.270 1202 S C 0.963 175.502 174.600 -0.101 0.000 1.194 1202 S CA 0.044 58.168 58.200 -0.127 0.000 0.990 1202 S CB 1.269 64.316 63.200 -0.255 0.000 1.029 1202 S HN 0.200 nan 8.310 nan 0.000 0.560 1203 K N -0.139 120.262 120.400 0.002 0.000 2.437 1203 K HA 0.142 4.462 4.320 -0.000 0.000 0.198 1203 K C 0.599 177.276 176.600 0.128 0.000 1.024 1203 K CA -0.191 56.170 56.287 0.122 0.000 1.148 1203 K CB 0.036 32.667 32.500 0.218 0.000 0.860 1203 K HN 0.477 nan 8.250 nan 0.000 0.515 1204 R N 2.174 122.493 120.500 -0.302 0.000 2.522 1204 R HA -0.009 4.331 4.340 -0.000 0.000 0.284 1204 R C -0.257 175.969 176.300 -0.124 0.000 1.032 1204 R CA 0.289 56.103 56.100 -0.478 0.000 1.049 1204 R CB 0.516 30.103 30.300 -1.187 0.000 0.956 1204 R HN -0.209 nan 8.270 nan 0.000 0.422 1205 K N 5.337 125.757 120.400 0.033 0.000 2.098 1205 K HA 0.373 4.693 4.320 -0.000 0.000 0.261 1205 K C -2.137 174.463 176.600 0.001 0.000 0.987 1205 K CA -1.846 54.462 56.287 0.035 0.000 0.916 1205 K CB 1.263 33.815 32.500 0.085 0.000 1.039 1205 K HN 0.556 nan 8.250 nan 0.000 0.455 1206 P HA 0.305 nan 4.420 nan 0.000 0.281 1206 P C 0.140 177.417 177.300 -0.038 0.000 1.281 1206 P CA -0.616 62.467 63.100 -0.029 0.000 0.811 1206 P CB 0.665 32.343 31.700 -0.036 0.000 1.154 1207 I N 0.278 120.831 120.570 -0.028 0.000 2.845 1207 I HA -0.084 4.086 4.170 -0.000 0.000 0.296 1207 I C 1.107 177.184 176.117 -0.067 0.000 1.216 1207 I CA 0.683 61.963 61.300 -0.033 0.000 1.438 1207 I CB -0.254 37.741 38.000 -0.008 0.000 1.342 1207 I HN 0.270 nan 8.210 nan 0.000 0.577 1208 S N 4.930 120.561 115.700 -0.116 0.000 2.562 1208 S HA 0.082 4.552 4.470 -0.000 0.000 0.281 1208 S C -0.090 174.477 174.600 -0.056 0.000 1.333 1208 S CA -0.702 57.378 58.200 -0.200 0.000 1.052 1208 S CB 0.499 63.466 63.200 -0.389 0.000 0.884 1208 S HN 0.686 nan 8.310 nan 0.000 0.506 1209 D N 0.756 121.142 120.400 -0.023 0.000 2.650 1209 D HA 0.279 4.919 4.640 -0.000 0.000 0.255 1209 D C 0.225 176.515 176.300 -0.017 0.000 1.135 1209 D CA -0.688 53.307 54.000 -0.008 0.000 1.099 1209 D CB 0.018 40.814 40.800 -0.006 0.000 1.273 1209 D HN 0.257 nan 8.370 nan 0.000 0.628 1210 D N -0.609 119.769 120.400 -0.037 0.000 2.178 1210 D HA -0.143 4.496 4.640 -0.000 0.000 0.202 1210 D C 1.589 177.852 176.300 -0.061 0.000 0.974 1210 D CA 0.986 54.947 54.000 -0.066 0.000 0.841 1210 D CB 0.156 40.927 40.800 -0.049 0.000 0.953 1210 D HN 0.466 nan 8.370 nan 0.000 0.478 1211 K N -0.031 120.353 120.400 -0.026 0.000 2.147 1211 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 1211 K C 2.190 178.773 176.600 -0.028 0.000 1.049 1211 K CA 0.750 57.023 56.287 -0.023 0.000 0.936 1211 K CB -0.104 32.393 32.500 -0.006 0.000 0.722 1211 K HN 0.098 nan 8.250 nan 0.000 0.446 1212 Y N 0.876 121.089 120.300 -0.145 0.000 2.133 1212 Y HA -0.183 4.367 4.550 0.000 0.000 0.287 1212 Y C 1.801 177.537 175.900 -0.275 0.000 1.134 1212 Y CA 1.404 59.398 58.100 -0.177 0.000 1.133 1212 Y CB -0.357 38.014 38.460 -0.147 0.000 0.987 1212 Y HN -0.177 nan 8.280 nan 0.000 0.502 1213 V N 0.765 120.460 119.914 -0.365 0.000 2.392 1213 V HA -0.288 3.832 4.120 -0.000 0.000 0.249 1213 V C 2.341 178.233 176.094 -0.337 0.000 1.059 1213 V CA 2.292 64.219 62.300 -0.622 0.000 1.051 1213 V CB -0.761 30.718 31.823 -0.573 0.000 0.658 1213 V HN 0.382 nan 8.190 nan 0.000 0.455 1214 E N 0.499 120.570 120.200 -0.215 0.000 2.046 1214 E HA -0.148 4.202 4.350 -0.000 0.000 0.190 1214 E C 2.245 178.755 176.600 -0.150 0.000 0.982 1214 E CA 1.923 58.252 56.400 -0.119 0.000 0.800 1214 E CB -0.613 29.048 29.700 -0.066 0.000 0.756 1214 E HN 0.562 nan 8.360 nan 0.000 0.449 1215 T N 0.118 114.548 114.554 -0.206 0.000 2.720 1215 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 1215 T C 1.874 176.347 174.700 -0.378 0.000 1.037 1215 T CA 1.468 63.444 62.100 -0.207 0.000 1.144 1215 T CB -0.336 68.432 68.868 -0.167 0.000 0.864 1215 T HN 0.009 nan 8.240 nan 0.000 0.444 1216 V N 1.194 120.700 119.914 -0.680 0.000 2.358 1216 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 1216 V C 2.588 178.436 176.094 -0.410 0.000 1.047 1216 V CA 1.560 63.293 62.300 -0.945 0.000 1.035 1216 V CB -0.530 30.704 31.823 -0.982 0.000 0.658 1216 V HN 0.359 nan 8.190 nan 0.000 0.452 1217 R N -0.423 119.940 120.500 -0.228 0.000 2.120 1217 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 1217 R C 2.537 178.785 176.300 -0.087 0.000 1.123 1217 R CA 1.247 57.235 56.100 -0.187 0.000 0.975 1217 R CB -0.220 30.059 30.300 -0.036 0.000 0.866 1217 R HN 0.516 nan 8.270 nan 0.000 0.446 1218 R N -0.254 120.221 120.500 -0.041 0.000 2.055 1218 R HA -0.015 4.324 4.340 -0.000 0.000 0.226 1218 R C 2.281 178.598 176.300 0.028 0.000 1.135 1218 R CA 1.189 57.308 56.100 0.033 0.000 0.959 1218 R CB -0.365 29.952 30.300 0.029 0.000 0.854 1218 R HN 0.046 nan 8.270 nan 0.000 0.431 1219 V N 1.696 121.607 119.914 -0.006 0.000 2.343 1219 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 1219 V C 2.167 178.221 176.094 -0.067 0.000 1.051 1219 V CA 1.642 63.964 62.300 0.037 0.000 1.036 1219 V CB -0.337 31.572 31.823 0.144 0.000 0.654 1219 V HN 0.274 nan 8.190 nan 0.000 0.451 1220 L N -1.629 119.504 121.223 -0.150 0.000 2.515 1220 L HA 0.268 4.607 4.340 -0.000 0.000 0.223 1220 L C 1.013 177.795 176.870 -0.147 0.000 1.079 1220 L CA 0.024 54.738 54.840 -0.211 0.000 0.857 1220 L CB -0.046 41.895 42.059 -0.197 0.000 1.050 1220 L HN 0.194 nan 8.230 nan 0.000 0.476 1221 R N 0.289 120.699 120.500 -0.150 0.000 3.336 1221 R HA -0.150 4.190 4.340 -0.000 0.000 0.260 1221 R C -0.562 175.514 176.300 -0.373 0.000 1.032 1221 R CA 0.559 56.612 56.100 -0.078 0.000 0.693 1221 R CB -1.645 28.735 30.300 0.133 0.000 1.134 1221 R HN 0.356 nan 8.270 nan 0.000 0.433 1222 M N -1.808 117.298 119.600 -0.824 0.000 3.079 1222 M HA 0.276 4.756 4.480 -0.000 0.000 0.277 1222 M C -0.370 175.333 176.300 -0.994 0.000 1.317 1222 M CA -0.860 53.874 55.300 -0.942 0.000 0.793 1222 M CB 1.034 32.920 32.600 -1.190 0.000 1.690 1222 M HN 0.093 nan 8.290 nan 0.000 0.451 1223 Y N -1.779 118.280 120.300 -0.403 0.000 3.491 1223 Y HA -0.271 4.279 4.550 0.001 0.000 0.215 1223 Y C 0.245 176.027 175.900 -0.196 0.000 1.219 1223 Y CA 0.471 58.370 58.100 -0.336 0.000 1.485 1223 Y CB -3.130 34.991 38.460 -0.565 0.000 1.450 1223 Y HN 0.505 nan 8.280 nan 0.000 0.603 1224 Y N -0.357 119.968 120.300 0.043 0.000 2.457 1224 Y HA 0.107 4.656 4.550 -0.001 0.000 0.292 1224 Y C 1.263 177.200 175.900 0.061 0.000 1.125 1224 Y CA 0.974 59.106 58.100 0.054 0.000 1.254 1224 Y CB 0.492 38.956 38.460 0.005 0.000 1.012 1224 Y HN 0.321 nan 8.280 nan 0.000 0.555 1225 D N -0.247 120.263 120.400 0.184 0.000 2.517 1225 D HA 0.246 4.885 4.640 -0.000 0.000 0.263 1225 D C -1.507 174.848 176.300 0.092 0.000 1.233 1225 D CA -0.065 54.009 54.000 0.123 0.000 0.849 1225 D CB 0.365 41.221 40.800 0.094 0.000 1.261 1225 D HN -0.251 nan 8.370 nan 0.000 0.516 1226 V N 2.825 122.801 119.914 0.104 0.000 2.427 1226 V HA 0.293 4.413 4.120 -0.000 0.000 0.268 1226 V C 0.569 176.696 176.094 0.056 0.000 1.046 1226 V CA -0.386 61.960 62.300 0.077 0.000 0.970 1226 V CB 0.969 32.842 31.823 0.083 0.000 1.001 1226 V HN 0.256 nan 8.190 nan 0.000 0.476 1227 K N 7.710 128.132 120.400 0.036 0.000 2.156 1227 K HA 0.524 4.844 4.320 -0.000 0.000 0.271 1227 K C -1.847 174.757 176.600 0.006 0.000 0.995 1227 K CA -1.659 54.638 56.287 0.017 0.000 0.890 1227 K CB 0.995 33.501 32.500 0.009 0.000 1.073 1227 K HN 0.498 nan 8.250 nan 0.000 0.454 1228 P HA 0.000 nan 4.420 nan 0.000 0.216 1228 P CA 0.000 63.082 63.100 -0.030 0.000 0.800 1228 P CB 0.000 31.677 31.700 -0.038 0.000 0.726