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 1vsy_1_O DATA FIRST_RESID 1010 DATA SEQUENCE AGYDRHITIF SPEGRLYQVE YAFKATNQTN INSLAVRGKD CTVVISQKKV DATA SEQUENCE PDKLLDPTTV SYIFCISRTI GMVVNGPIPD ARNAALRAKA EAAEFRYKYG DATA SEQUENCE YDMPCDVLAK RMANLSQIYT QRAYMRPLGV ILTFVSVDEE LGPSIYKTDP DATA SEQUENCE AGYYVGYKAT ATGPKQQEIT TNLENHFKKS KIDHINEESW EKVVEFAITH DATA SEQUENCE MIDALGTEFS KNDLEVGVAT KDKFFTLSAE NIEERLVAIA EQD 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 1010 A HA 0.000 nan 4.320 nan 0.000 0.244 1010 A C 0.000 177.716 177.584 0.220 0.000 1.274 1010 A CA 0.000 52.150 52.037 0.189 0.000 0.836 1010 A CB 0.000 19.066 19.000 0.110 0.000 0.831 1011 G N 0.563 109.456 108.800 0.155 0.000 3.316 1011 G HA2 0.411 4.371 3.960 -0.000 0.000 0.255 1011 G HA3 0.411 4.371 3.960 -0.000 0.000 0.255 1011 G C 0.189 175.138 174.900 0.081 0.000 0.880 1011 G CA 0.985 46.136 45.100 0.085 0.000 1.956 1011 G HN 1.251 nan 8.290 nan 0.000 0.634 1012 Y N -0.753 119.533 120.300 -0.024 0.000 2.660 1012 Y HA 0.214 4.764 4.550 -0.000 0.000 0.254 1012 Y C 0.987 176.859 175.900 -0.045 0.000 1.176 1012 Y CA -0.620 57.465 58.100 -0.026 0.000 1.195 1012 Y CB 0.506 39.055 38.460 0.148 0.000 1.190 1012 Y HN 0.292 nan 8.280 nan 0.000 0.535 1013 D N 0.073 120.260 120.400 -0.354 0.000 2.336 1013 D HA -0.027 4.613 4.640 -0.000 0.000 0.229 1013 D C 1.018 177.251 176.300 -0.111 0.000 1.061 1013 D CA 0.008 53.840 54.000 -0.280 0.000 0.875 1013 D CB 0.084 40.800 40.800 -0.140 0.000 0.904 1013 D HN 0.359 nan 8.370 nan 0.000 0.525 1014 R N -0.018 120.328 120.500 -0.257 0.000 2.312 1014 R HA 0.122 4.462 4.340 -0.000 0.000 0.205 1014 R C 0.801 177.026 176.300 -0.124 0.000 0.904 1014 R CA 0.267 56.217 56.100 -0.251 0.000 1.052 1014 R CB -0.368 29.676 30.300 -0.427 0.000 1.014 1014 R HN 0.495 nan 8.270 nan 0.000 0.503 1015 H N -0.403 118.729 119.070 0.104 0.000 2.885 1015 H HA 0.300 4.856 4.556 -0.000 0.000 0.260 1015 H C 0.950 176.343 175.328 0.108 0.000 0.985 1015 H CA -0.125 56.003 56.048 0.134 0.000 1.210 1015 H CB 0.906 30.768 29.762 0.167 0.000 1.466 1015 H HN 0.061 nan 8.280 nan 0.000 0.493 1016 I N -1.384 119.268 120.570 0.137 0.000 3.108 1016 I HA 0.396 4.566 4.170 -0.000 0.000 0.312 1016 I C -0.240 175.873 176.117 -0.007 0.000 1.095 1016 I CA -1.166 60.184 61.300 0.083 0.000 1.000 1016 I CB 2.451 40.523 38.000 0.120 0.000 1.229 1016 I HN -0.187 nan 8.210 nan 0.000 0.454 1017 T N 3.327 117.866 114.554 -0.025 0.000 4.508 1017 T HA 0.399 4.749 4.350 -0.000 0.000 0.232 1017 T C 0.200 174.801 174.700 -0.165 0.000 1.027 1017 T CA -0.244 61.801 62.100 -0.092 0.000 0.999 1017 T CB -1.780 67.040 68.868 -0.081 0.000 1.402 1017 T HN 0.532 nan 8.240 nan 0.000 1.003 1018 I N -3.280 117.185 120.570 -0.175 0.000 3.170 1018 I HA 0.778 4.948 4.170 -0.000 0.000 0.312 1018 I C -0.868 175.122 176.117 -0.211 0.000 1.085 1018 I CA -1.977 59.189 61.300 -0.224 0.000 0.999 1018 I CB 1.439 39.364 38.000 -0.125 0.000 1.233 1018 I HN -0.119 nan 8.210 nan 0.000 0.467 1019 F N 2.456 122.362 119.950 -0.072 0.000 2.472 1019 F HA 0.294 4.821 4.527 -0.000 0.000 0.364 1019 F C 1.310 177.063 175.800 -0.080 0.000 1.090 1019 F CA 0.070 58.021 58.000 -0.082 0.000 1.188 1019 F CB 0.964 39.927 39.000 -0.062 0.000 1.105 1019 F HN 0.649 nan 8.300 nan 0.000 0.536 1020 S N 4.659 120.429 115.700 0.117 0.000 2.606 1020 S HA 0.238 4.708 4.470 -0.000 0.000 0.257 1020 S C -1.771 172.867 174.600 0.064 0.000 1.327 1020 S CA -0.948 57.299 58.200 0.078 0.000 0.984 1020 S CB 0.808 63.995 63.200 -0.021 0.000 0.941 1020 S HN 0.408 nan 8.310 nan 0.000 0.576 1021 P HA 0.078 nan 4.420 nan 0.000 0.226 1021 P C -0.071 177.219 177.300 -0.017 0.000 1.153 1021 P CA 0.854 63.964 63.100 0.018 0.000 0.777 1021 P CB -0.108 31.610 31.700 0.031 0.000 0.794 1022 E N -1.052 119.134 120.200 -0.024 0.000 2.496 1022 E HA 0.403 4.753 4.350 -0.000 0.000 0.202 1022 E C 0.935 177.490 176.600 -0.075 0.000 1.021 1022 E CA 0.041 56.411 56.400 -0.051 0.000 1.015 1022 E CB -0.656 29.021 29.700 -0.038 0.000 1.102 1022 E HN 0.001 nan 8.360 nan 0.000 0.452 1023 G N 1.488 110.243 108.800 -0.075 0.000 2.221 1023 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.265 1023 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.265 1023 G C 0.032 174.994 174.900 0.104 0.000 1.041 1023 G CA 0.191 45.254 45.100 -0.061 0.000 0.807 1023 G HN 0.239 nan 8.290 nan 0.000 0.502 1024 R N -1.067 119.436 120.500 0.006 0.000 2.664 1024 R HA 0.721 5.061 4.340 -0.000 0.000 0.286 1024 R C 0.260 176.419 176.300 -0.235 0.000 0.967 1024 R CA -0.855 55.131 56.100 -0.190 0.000 0.933 1024 R CB 0.884 30.894 30.300 -0.484 0.000 1.146 1024 R HN 0.161 nan 8.270 nan 0.000 0.468 1025 L N 4.617 125.688 121.223 -0.254 0.000 2.297 1025 L HA 0.238 4.578 4.340 -0.000 0.000 0.277 1025 L C 0.149 176.856 176.870 -0.271 0.000 1.040 1025 L CA -0.368 54.323 54.840 -0.248 0.000 0.867 1025 L CB 0.702 42.647 42.059 -0.190 0.000 1.244 1025 L HN 0.792 nan 8.230 nan 0.000 0.433 1026 Y N 0.711 120.871 120.300 -0.233 0.000 2.181 1026 Y HA -0.236 4.314 4.550 -0.000 0.000 0.288 1026 Y C 2.471 178.014 175.900 -0.595 0.000 1.146 1026 Y CA 1.381 59.210 58.100 -0.453 0.000 1.164 1026 Y CB 0.064 38.278 38.460 -0.411 0.000 0.982 1026 Y HN 0.566 nan 8.280 nan 0.000 0.515 1027 Q N -0.473 119.242 119.800 -0.142 0.000 2.226 1027 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 1027 Q C 2.392 178.395 176.000 0.006 0.000 0.975 1027 Q CA 1.116 56.897 55.803 -0.037 0.000 0.866 1027 Q CB -0.317 28.446 28.738 0.042 0.000 0.915 1027 Q HN 0.389 nan 8.270 nan 0.000 0.440 1028 V N 0.850 120.757 119.914 -0.012 0.000 2.407 1028 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 1028 V C 1.966 178.204 176.094 0.241 0.000 1.041 1028 V CA 1.486 63.840 62.300 0.089 0.000 1.040 1028 V CB -0.393 31.490 31.823 0.100 0.000 0.671 1028 V HN 0.358 nan 8.190 nan 0.000 0.455 1029 E N -0.485 119.787 120.200 0.119 0.000 2.160 1029 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 1029 E C 2.151 178.937 176.600 0.310 0.000 0.991 1029 E CA 1.587 58.090 56.400 0.171 0.000 0.810 1029 E CB -0.213 29.476 29.700 -0.018 0.000 0.742 1029 E HN 0.649 nan 8.360 nan 0.000 0.466 1030 Y N 0.415 120.834 120.300 0.198 0.000 2.286 1030 Y HA 0.025 4.575 4.550 -0.000 0.000 0.293 1030 Y C 2.442 178.424 175.900 0.136 0.000 1.124 1030 Y CA 0.281 58.471 58.100 0.151 0.000 1.178 1030 Y CB -1.050 37.482 38.460 0.121 0.000 1.010 1030 Y HN 0.011 nan 8.280 nan 0.000 0.536 1031 A N -0.022 122.954 122.820 0.260 0.000 1.908 1031 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 1031 A C 2.092 179.720 177.584 0.074 0.000 1.181 1031 A CA 1.582 53.684 52.037 0.110 0.000 0.627 1031 A CB -1.373 17.632 19.000 0.008 0.000 0.818 1031 A HN 0.345 nan 8.150 nan 0.000 0.445 1032 F N 0.236 120.240 119.950 0.089 0.000 2.091 1032 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 1032 F C 2.351 178.194 175.800 0.070 0.000 1.103 1032 F CA 2.065 60.108 58.000 0.071 0.000 1.228 1032 F CB -0.185 38.852 39.000 0.062 0.000 0.984 1032 F HN 0.108 nan 8.300 nan 0.000 0.477 1033 K N -0.179 120.397 120.400 0.294 0.000 2.281 1033 K HA -0.160 4.160 4.320 -0.000 0.000 0.203 1033 K C 2.092 178.763 176.600 0.118 0.000 1.046 1033 K CA 0.926 57.323 56.287 0.184 0.000 0.938 1033 K CB -0.392 32.210 32.500 0.169 0.000 0.737 1033 K HN 0.285 nan 8.250 nan 0.000 0.458 1034 A N 1.027 123.910 122.820 0.106 0.000 2.016 1034 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 1034 A C 2.144 179.754 177.584 0.044 0.000 1.162 1034 A CA 1.718 53.792 52.037 0.062 0.000 0.662 1034 A CB -0.683 18.346 19.000 0.050 0.000 0.812 1034 A HN 0.447 nan 8.150 nan 0.000 0.450 1035 T N -1.793 112.789 114.554 0.048 0.000 2.977 1035 T HA -0.116 4.234 4.350 -0.000 0.000 0.271 1035 T C 1.342 176.050 174.700 0.014 0.000 1.105 1035 T CA 1.596 63.712 62.100 0.027 0.000 1.116 1035 T CB -0.480 68.410 68.868 0.038 0.000 0.878 1035 T HN 0.388 nan 8.240 nan 0.000 0.509 1036 N N 1.041 119.758 118.700 0.028 0.000 2.409 1036 N HA 0.023 4.763 4.740 -0.000 0.000 0.174 1036 N C 1.789 177.297 175.510 -0.004 0.000 1.037 1036 N CA 0.643 53.698 53.050 0.009 0.000 0.898 1036 N CB -0.473 38.031 38.487 0.027 0.000 1.010 1036 N HN 0.656 nan 8.380 nan 0.000 0.445 1037 Q N 1.007 120.812 119.800 0.009 0.000 2.389 1037 Q HA -0.169 4.171 4.340 -0.000 0.000 0.213 1037 Q C 1.218 177.218 176.000 0.000 0.000 0.989 1037 Q CA 1.746 57.556 55.803 0.010 0.000 0.891 1037 Q CB -0.024 28.727 28.738 0.023 0.000 0.923 1037 Q HN 0.499 nan 8.270 nan 0.000 0.455 1038 T N -3.236 111.299 114.554 -0.031 0.000 3.009 1038 T HA -0.031 4.319 4.350 -0.000 0.000 0.258 1038 T C 0.889 175.541 174.700 -0.079 0.000 1.063 1038 T CA 0.604 62.664 62.100 -0.067 0.000 1.139 1038 T CB -0.056 68.682 68.868 -0.216 0.000 0.890 1038 T HN 0.557 nan 8.240 nan 0.000 0.471 1039 N N 0.639 119.294 118.700 -0.075 0.000 2.862 1039 N HA -0.123 4.617 4.740 -0.000 0.000 0.248 1039 N C -1.130 174.337 175.510 -0.072 0.000 1.116 1039 N CA 0.130 53.149 53.050 -0.051 0.000 0.727 1039 N CB -0.884 37.590 38.487 -0.022 0.000 1.083 1039 N HN 0.370 nan 8.380 nan 0.000 0.555 1040 I N 1.383 121.873 120.570 -0.132 0.000 2.460 1040 I HA 0.333 4.503 4.170 -0.000 0.000 0.298 1040 I C 0.483 176.538 176.117 -0.103 0.000 0.989 1040 I CA -0.336 60.878 61.300 -0.143 0.000 1.173 1040 I CB 1.460 39.285 38.000 -0.291 0.000 1.338 1040 I HN 0.074 nan 8.210 nan 0.000 0.456 1041 N N 2.690 121.353 118.700 -0.062 0.000 2.417 1041 N HA 0.633 5.372 4.740 -0.000 0.000 0.300 1041 N C -0.767 174.710 175.510 -0.056 0.000 1.102 1041 N CA -0.496 52.528 53.050 -0.043 0.000 0.886 1041 N CB 1.960 40.445 38.487 -0.004 0.000 1.203 1041 N HN 0.709 nan 8.380 nan 0.000 0.496 1042 S N 0.719 116.390 115.700 -0.048 0.000 2.549 1042 S HA 0.801 5.271 4.470 -0.000 0.000 0.280 1042 S C -1.210 173.373 174.600 -0.030 0.000 1.109 1042 S CA -0.874 57.299 58.200 -0.046 0.000 0.905 1042 S CB 1.188 64.360 63.200 -0.046 0.000 1.081 1042 S HN 0.443 nan 8.310 nan 0.000 0.477 1043 L N -1.019 120.194 121.223 -0.016 0.000 2.415 1043 L HA 1.098 5.438 4.340 -0.000 0.000 0.256 1043 L C -0.716 176.173 176.870 0.033 0.000 1.010 1043 L CA -1.185 53.659 54.840 0.007 0.000 0.826 1043 L CB 1.191 43.265 42.059 0.026 0.000 1.405 1043 L HN 1.158 nan 8.230 nan 0.000 0.410 1044 A N 1.138 123.990 122.820 0.053 0.000 2.486 1044 A HA 0.941 5.261 4.320 -0.000 0.000 0.300 1044 A C -0.866 176.795 177.584 0.128 0.000 1.048 1044 A CA -0.090 51.996 52.037 0.081 0.000 0.696 1044 A CB 1.829 20.864 19.000 0.059 0.000 1.278 1044 A HN 1.961 nan 8.150 nan 0.000 0.405 1045 V N -0.754 119.246 119.914 0.144 0.000 3.078 1045 V HA 0.781 4.901 4.120 -0.000 0.000 0.311 1045 V C -0.636 175.540 176.094 0.136 0.000 1.138 1045 V CA -1.229 61.175 62.300 0.173 0.000 1.007 1045 V CB 1.885 33.825 31.823 0.195 0.000 1.045 1045 V HN 0.927 nan 8.190 nan 0.000 0.432 1046 R N 1.299 121.878 120.500 0.131 0.000 2.474 1046 R HA 0.747 5.087 4.340 -0.000 0.000 0.295 1046 R C 0.249 176.608 176.300 0.099 0.000 0.980 1046 R CA -0.062 56.096 56.100 0.098 0.000 0.934 1046 R CB 2.018 32.361 30.300 0.072 0.000 1.101 1046 R HN 1.113 nan 8.270 nan 0.000 0.469 1047 G N 0.469 109.316 108.800 0.078 0.000 2.795 1047 G HA2 0.111 4.071 3.960 -0.000 0.000 0.267 1047 G HA3 0.111 4.071 3.960 -0.000 0.000 0.267 1047 G C 0.262 175.174 174.900 0.021 0.000 1.362 1047 G CA -0.438 44.712 45.100 0.083 0.000 1.048 1047 G HN 0.438 nan 8.290 nan 0.000 0.547 1048 K N -0.534 119.887 120.400 0.036 0.000 2.097 1048 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 1048 K C 0.046 176.602 176.600 -0.074 0.000 1.050 1048 K CA 1.815 58.061 56.287 -0.069 0.000 0.938 1048 K CB 0.027 32.541 32.500 0.023 0.000 0.718 1048 K HN 0.617 nan 8.250 nan 0.000 0.442 1049 D N -0.919 119.487 120.400 0.010 0.000 3.404 1049 D HA 0.113 4.753 4.640 -0.000 0.000 0.329 1049 D C -0.480 175.869 176.300 0.081 0.000 1.421 1049 D CA -0.679 53.339 54.000 0.030 0.000 0.742 1049 D CB -0.675 40.147 40.800 0.037 0.000 1.290 1049 D HN 0.166 nan 8.370 nan 0.000 0.600 1050 C N -2.014 117.338 119.300 0.087 0.000 3.332 1050 C HA 0.959 5.419 4.460 -0.000 0.000 0.329 1050 C C -0.770 174.275 174.990 0.092 0.000 1.434 1050 C CA -0.482 58.601 59.018 0.109 0.000 1.314 1050 C CB 1.656 29.510 27.740 0.191 0.000 1.664 1050 C HN 0.206 nan 8.230 nan 0.000 0.457 1051 T N 0.789 115.393 114.554 0.083 0.000 2.912 1051 T HA 0.729 5.079 4.350 -0.000 0.000 0.299 1051 T C -1.110 173.637 174.700 0.078 0.000 1.052 1051 T CA -0.387 61.768 62.100 0.093 0.000 0.996 1051 T CB 1.750 70.681 68.868 0.104 0.000 1.070 1051 T HN 0.926 nan 8.240 nan 0.000 0.465 1052 V N 2.607 122.579 119.914 0.097 0.000 2.709 1052 V HA 0.711 4.831 4.120 -0.000 0.000 0.308 1052 V C -0.719 175.427 176.094 0.087 0.000 1.062 1052 V CA -0.904 61.444 62.300 0.081 0.000 0.901 1052 V CB 2.021 33.917 31.823 0.121 0.000 1.003 1052 V HN 0.814 nan 8.190 nan 0.000 0.425 1053 V N 3.169 123.122 119.914 0.065 0.000 2.483 1053 V HA 0.668 4.788 4.120 -0.000 0.000 0.297 1053 V C -0.801 175.305 176.094 0.020 0.000 1.027 1053 V CA -0.685 61.648 62.300 0.056 0.000 0.855 1053 V CB 1.545 33.415 31.823 0.077 0.000 0.995 1053 V HN 0.592 nan 8.190 nan 0.000 0.424 1054 I N 3.527 124.098 120.570 0.002 0.000 2.377 1054 I HA 0.712 4.882 4.170 -0.000 0.000 0.293 1054 I C 0.368 176.445 176.117 -0.067 0.000 0.987 1054 I CA 0.522 61.793 61.300 -0.048 0.000 1.185 1054 I CB 1.767 39.726 38.000 -0.070 0.000 1.341 1054 I HN 0.855 nan 8.210 nan 0.000 0.455 1055 S N 4.761 120.410 115.700 -0.085 0.000 2.634 1055 S HA 0.594 5.064 4.470 -0.000 0.000 0.296 1055 S C -0.816 173.706 174.600 -0.130 0.000 1.104 1055 S CA -0.680 57.467 58.200 -0.088 0.000 0.920 1055 S CB 1.204 64.378 63.200 -0.043 0.000 1.111 1055 S HN 0.558 nan 8.310 nan 0.000 0.493 1056 Q N 1.510 121.239 119.800 -0.119 0.000 2.260 1056 Q HA 0.395 4.735 4.340 -0.000 0.000 0.242 1056 Q C -0.821 175.154 176.000 -0.040 0.000 0.932 1056 Q CA -0.281 55.460 55.803 -0.103 0.000 0.891 1056 Q CB 1.048 29.760 28.738 -0.044 0.000 1.222 1056 Q HN 0.394 nan 8.270 nan 0.000 0.453 1057 K N 1.855 122.249 120.400 -0.010 0.000 2.358 1057 K HA 0.302 4.622 4.320 -0.000 0.000 0.260 1057 K C -1.241 175.388 176.600 0.049 0.000 0.956 1057 K CA -0.406 55.902 56.287 0.036 0.000 0.834 1057 K CB 0.834 33.349 32.500 0.024 0.000 1.102 1057 K HN 0.346 nan 8.250 nan 0.000 0.431 1058 K N 3.227 123.665 120.400 0.063 0.000 2.483 1058 K HA 0.306 4.626 4.320 -0.000 0.000 0.256 1058 K C -1.206 175.432 176.600 0.063 0.000 0.961 1058 K CA -0.728 55.594 56.287 0.058 0.000 0.873 1058 K CB 2.068 34.595 32.500 0.044 0.000 1.107 1058 K HN 0.204 nan 8.250 nan 0.000 0.432 1059 V N 5.338 125.282 119.914 0.050 0.000 2.266 1059 V HA 0.148 4.268 4.120 -0.000 0.000 0.271 1059 V C -1.636 174.479 176.094 0.034 0.000 1.032 1059 V CA -1.101 61.224 62.300 0.042 0.000 0.806 1059 V CB 0.750 32.593 31.823 0.034 0.000 1.052 1059 V HN 0.705 nan 8.190 nan 0.000 0.449 1060 P HA 0.076 nan 4.420 nan 0.000 0.216 1060 P C 0.367 177.679 177.300 0.021 0.000 1.154 1060 P CA 0.315 63.431 63.100 0.026 0.000 0.857 1060 P CB 0.261 31.977 31.700 0.027 0.000 0.787 1061 D N 0.390 120.803 120.400 0.022 0.000 2.401 1061 D HA 0.011 4.650 4.640 -0.000 0.000 0.254 1061 D C 0.891 177.200 176.300 0.015 0.000 1.192 1061 D CA 0.193 54.203 54.000 0.017 0.000 0.885 1061 D CB 0.744 41.554 40.800 0.017 0.000 1.147 1061 D HN -0.006 nan 8.370 nan 0.000 0.478 1062 K N 2.902 123.310 120.400 0.013 0.000 2.365 1062 K HA -0.005 4.315 4.320 -0.000 0.000 0.199 1062 K C 1.606 178.212 176.600 0.010 0.000 1.045 1062 K CA 0.516 56.810 56.287 0.011 0.000 0.962 1062 K CB 0.272 32.777 32.500 0.010 0.000 0.759 1062 K HN 0.470 nan 8.250 nan 0.000 0.469 1063 L N 1.038 122.267 121.223 0.009 0.000 2.478 1063 L HA 0.024 4.364 4.340 -0.000 0.000 0.223 1063 L C 0.973 177.848 176.870 0.007 0.000 1.140 1063 L CA 0.099 54.943 54.840 0.008 0.000 0.842 1063 L CB -0.284 41.780 42.059 0.007 0.000 0.953 1063 L HN 0.125 nan 8.230 nan 0.000 0.452 1064 L N -0.002 121.227 121.223 0.009 0.000 2.472 1064 L HA 0.065 4.405 4.340 -0.000 0.000 0.260 1064 L C 0.059 176.933 176.870 0.006 0.000 1.209 1064 L CA 0.079 54.923 54.840 0.008 0.000 0.817 1064 L CB 0.347 42.413 42.059 0.012 0.000 1.106 1064 L HN -0.069 nan 8.230 nan 0.000 0.479 1065 D N 0.811 121.212 120.400 0.002 0.000 2.446 1065 D HA 0.270 4.910 4.640 -0.000 0.000 0.251 1065 D C -1.808 174.490 176.300 -0.003 0.000 1.137 1065 D CA -2.004 51.996 54.000 -0.000 0.000 0.890 1065 D CB 1.543 42.342 40.800 -0.002 0.000 1.071 1065 D HN 0.051 nan 8.370 nan 0.000 0.528 1066 P HA -0.200 nan 4.420 nan 0.000 0.218 1066 P C 1.210 178.504 177.300 -0.011 0.000 1.150 1066 P CA 1.644 64.744 63.100 0.000 0.000 0.841 1066 P CB 0.100 31.804 31.700 0.006 0.000 0.784 1067 T N -4.647 109.900 114.554 -0.011 0.000 2.962 1067 T HA -0.125 4.225 4.350 -0.000 0.000 0.270 1067 T C 1.607 176.289 174.700 -0.030 0.000 1.088 1067 T CA 1.731 63.821 62.100 -0.017 0.000 1.127 1067 T CB -1.397 67.465 68.868 -0.010 0.000 0.883 1067 T HN 0.258 nan 8.240 nan 0.000 0.493 1068 T N -0.820 113.716 114.554 -0.031 0.000 3.060 1068 T HA 0.291 4.641 4.350 -0.000 0.000 0.249 1068 T C 0.491 175.147 174.700 -0.073 0.000 1.079 1068 T CA -0.390 61.684 62.100 -0.043 0.000 1.013 1068 T CB -0.261 68.591 68.868 -0.028 0.000 0.975 1068 T HN 0.200 nan 8.240 nan 0.000 0.518 1069 V N 2.400 122.274 119.914 -0.067 0.000 2.320 1069 V HA 0.629 4.749 4.120 -0.000 0.000 0.265 1069 V C -0.098 175.926 176.094 -0.116 0.000 1.048 1069 V CA -0.405 61.843 62.300 -0.088 0.000 0.865 1069 V CB 0.448 32.259 31.823 -0.021 0.000 1.043 1069 V HN 0.477 nan 8.190 nan 0.000 0.474 1070 S N 3.730 119.282 115.700 -0.248 0.000 2.614 1070 S HA 0.562 5.032 4.470 -0.000 0.000 0.275 1070 S C -0.530 173.753 174.600 -0.528 0.000 1.161 1070 S CA -0.427 57.596 58.200 -0.296 0.000 0.969 1070 S CB 1.020 64.027 63.200 -0.322 0.000 1.059 1070 S HN 0.561 nan 8.310 nan 0.000 0.482 1071 Y N 3.426 123.557 120.300 -0.281 0.000 2.467 1071 Y HA 0.468 5.018 4.550 -0.000 0.000 0.250 1071 Y C 0.420 176.128 175.900 -0.319 0.000 1.155 1071 Y CA -0.194 57.759 58.100 -0.244 0.000 1.249 1071 Y CB 0.603 39.027 38.460 -0.060 0.000 1.146 1071 Y HN 0.497 nan 8.280 nan 0.000 0.524 1072 I N 1.340 121.723 120.570 -0.311 0.000 2.312 1072 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 1072 I C -0.881 175.016 176.117 -0.367 0.000 1.008 1072 I CA -0.410 60.783 61.300 -0.178 0.000 1.226 1072 I CB 0.178 38.156 38.000 -0.037 0.000 1.371 1072 I HN -0.058 nan 8.210 nan 0.000 0.468 1073 F N 4.465 124.461 119.950 0.076 0.000 2.443 1073 F HA 0.347 4.874 4.527 -0.000 0.000 0.335 1073 F C 0.388 176.249 175.800 0.101 0.000 1.104 1073 F CA -0.639 57.401 58.000 0.068 0.000 1.013 1073 F CB 1.320 40.333 39.000 0.021 0.000 1.136 1073 F HN 0.309 nan 8.300 nan 0.000 0.470 1074 C N 5.142 124.629 119.300 0.312 0.000 2.256 1074 C HA 0.288 4.747 4.460 -0.000 0.000 0.333 1074 C C 1.798 176.881 174.990 0.154 0.000 1.183 1074 C CA -0.636 58.547 59.018 0.273 0.000 1.692 1074 C CB -0.985 26.948 27.740 0.321 0.000 2.274 1074 C HN 0.690 nan 8.230 nan 0.000 0.509 1075 I N 2.291 122.890 120.570 0.048 0.000 2.703 1075 I HA 0.027 4.196 4.170 -0.000 0.000 0.259 1075 I C 1.453 177.589 176.117 0.030 0.000 1.151 1075 I CA 1.119 62.443 61.300 0.040 0.000 1.470 1075 I CB -0.759 37.255 38.000 0.024 0.000 1.112 1075 I HN 0.776 nan 8.210 nan 0.000 0.437 1076 S N -0.498 115.218 115.700 0.026 0.000 2.790 1076 S HA 0.409 4.879 4.470 -0.000 0.000 0.292 1076 S C 0.637 175.290 174.600 0.089 0.000 1.197 1076 S CA -0.646 57.582 58.200 0.046 0.000 0.851 1076 S CB 2.251 65.462 63.200 0.018 0.000 1.217 1076 S HN -0.050 nan 8.310 nan 0.000 0.526 1077 R N 0.762 121.316 120.500 0.090 0.000 2.091 1077 R HA -0.024 4.315 4.340 -0.000 0.000 0.238 1077 R C 2.243 178.629 176.300 0.142 0.000 1.136 1077 R CA 2.976 59.146 56.100 0.117 0.000 0.959 1077 R CB -1.296 29.060 30.300 0.093 0.000 0.856 1077 R HN 0.906 nan 8.270 nan 0.000 0.437 1078 T N -3.008 111.603 114.554 0.095 0.000 3.039 1078 T HA 0.287 4.637 4.350 -0.000 0.000 0.250 1078 T C 0.943 175.666 174.700 0.038 0.000 1.052 1078 T CA 0.068 62.220 62.100 0.087 0.000 1.125 1078 T CB 0.173 69.075 68.868 0.057 0.000 0.908 1078 T HN 0.041 nan 8.240 nan 0.000 0.473 1079 I N 2.035 122.570 120.570 -0.058 0.000 2.354 1079 I HA 0.595 4.765 4.170 -0.000 0.000 0.292 1079 I C 0.418 176.217 176.117 -0.530 0.000 0.989 1079 I CA -1.054 60.123 61.300 -0.204 0.000 1.188 1079 I CB 1.654 39.572 38.000 -0.135 0.000 1.342 1079 I HN 0.317 nan 8.210 nan 0.000 0.457 1080 G N 6.527 114.737 108.800 -0.984 0.000 2.432 1080 G HA2 0.722 4.682 3.960 -0.000 0.000 0.331 1080 G HA3 0.722 4.682 3.960 -0.000 0.000 0.331 1080 G C -1.107 173.517 174.900 -0.460 0.000 1.170 1080 G CA -0.593 43.575 45.100 -1.552 0.000 0.943 1080 G HN 0.532 nan 8.290 nan 0.000 0.483 1081 M N 2.135 121.608 119.600 -0.211 0.000 2.324 1081 M HA 0.576 5.056 4.480 -0.000 0.000 0.288 1081 M C -1.835 174.476 176.300 0.020 0.000 1.097 1081 M CA -0.919 54.320 55.300 -0.101 0.000 0.928 1081 M CB 2.329 34.879 32.600 -0.083 0.000 1.648 1081 M HN 0.502 nan 8.290 nan 0.000 0.460 1082 V N 6.063 125.952 119.914 -0.040 0.000 2.540 1082 V HA 0.745 4.865 4.120 -0.000 0.000 0.302 1082 V C -1.402 174.704 176.094 0.021 0.000 1.035 1082 V CA -0.358 61.970 62.300 0.047 0.000 0.873 1082 V CB 2.082 33.925 31.823 0.033 0.000 0.992 1082 V HN 0.716 nan 8.190 nan 0.000 0.428 1083 V N 5.815 125.816 119.914 0.147 0.000 2.483 1083 V HA 0.582 4.702 4.120 -0.000 0.000 0.295 1083 V C -0.380 175.769 176.094 0.091 0.000 1.035 1083 V CA -0.796 61.578 62.300 0.123 0.000 0.896 1083 V CB 1.857 33.824 31.823 0.240 0.000 0.986 1083 V HN 0.940 nan 8.190 nan 0.000 0.447 1084 N N 2.942 121.649 118.700 0.012 0.000 2.469 1084 N HA 0.781 5.521 4.740 -0.000 0.000 0.253 1084 N C 0.129 175.635 175.510 -0.007 0.000 0.970 1084 N CA 0.143 53.165 53.050 -0.047 0.000 0.940 1084 N CB 1.759 40.216 38.487 -0.051 0.000 1.128 1084 N HN 1.206 nan 8.380 nan 0.000 0.503 1085 G N 1.502 110.302 108.800 0.001 0.000 2.339 1085 G HA2 0.148 4.108 3.960 -0.000 0.000 0.302 1085 G HA3 0.148 4.108 3.960 -0.000 0.000 0.302 1085 G C -3.293 171.702 174.900 0.159 0.000 1.425 1085 G CA -0.997 44.136 45.100 0.055 0.000 0.899 1085 G HN 0.231 nan 8.290 nan 0.000 0.619 1086 P HA 0.146 nan 4.420 nan 0.000 0.265 1086 P C 1.103 178.525 177.300 0.203 0.000 1.187 1086 P CA -0.373 62.818 63.100 0.153 0.000 0.766 1086 P CB 0.696 32.443 31.700 0.078 0.000 0.820 1087 I N 6.447 127.141 120.570 0.207 0.000 2.208 1087 I HA -0.143 4.027 4.170 -0.000 0.000 0.245 1087 I C -0.968 175.183 176.117 0.057 0.000 1.097 1087 I CA 1.568 62.927 61.300 0.099 0.000 1.363 1087 I CB -1.731 36.237 38.000 -0.053 0.000 1.051 1087 I HN 0.427 nan 8.210 nan 0.000 0.413 1088 P HA -0.154 nan 4.420 nan 0.000 0.215 1088 P C 1.234 178.526 177.300 -0.013 0.000 1.157 1088 P CA 1.773 64.877 63.100 0.006 0.000 0.874 1088 P CB -0.105 31.598 31.700 0.005 0.000 0.790 1089 D N -1.109 119.288 120.400 -0.004 0.000 2.178 1089 D HA -0.071 4.569 4.640 -0.000 0.000 0.202 1089 D C 2.008 178.280 176.300 -0.046 0.000 0.974 1089 D CA 1.328 55.308 54.000 -0.033 0.000 0.841 1089 D CB -0.737 40.046 40.800 -0.029 0.000 0.953 1089 D HN 0.045 nan 8.370 nan 0.000 0.478 1090 A N 1.302 124.121 122.820 -0.000 0.000 1.865 1090 A HA -0.228 4.091 4.320 -0.000 0.000 0.217 1090 A C 2.185 179.599 177.584 -0.282 0.000 1.191 1090 A CA 1.475 53.492 52.037 -0.034 0.000 0.623 1090 A CB -0.493 18.628 19.000 0.202 0.000 0.826 1090 A HN 0.149 nan 8.150 nan 0.000 0.444 1091 R N -0.703 119.659 120.500 -0.229 0.000 2.081 1091 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 1091 R C 2.216 178.377 176.300 -0.231 0.000 1.131 1091 R CA 1.547 57.460 56.100 -0.313 0.000 0.960 1091 R CB -0.567 29.669 30.300 -0.108 0.000 0.856 1091 R HN 0.790 nan 8.270 nan 0.000 0.436 1092 N N 0.543 119.157 118.700 -0.143 0.000 2.137 1092 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 1092 N C 1.648 177.092 175.510 -0.110 0.000 1.017 1092 N CA 1.514 54.499 53.050 -0.108 0.000 0.859 1092 N CB 0.001 38.434 38.487 -0.090 0.000 1.002 1092 N HN 0.259 nan 8.380 nan 0.000 0.428 1093 A N 0.105 122.844 122.820 -0.135 0.000 1.903 1093 A HA 0.279 4.599 4.320 -0.000 0.000 0.213 1093 A C 2.344 179.850 177.584 -0.129 0.000 1.185 1093 A CA 1.161 53.144 52.037 -0.091 0.000 0.628 1093 A CB -1.068 17.892 19.000 -0.066 0.000 0.830 1093 A HN 0.443 nan 8.150 nan 0.000 0.446 1094 A N -0.073 122.563 122.820 -0.306 0.000 1.877 1094 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 1094 A C 2.124 179.591 177.584 -0.194 0.000 1.186 1094 A CA 1.829 53.650 52.037 -0.361 0.000 0.620 1094 A CB -0.761 17.657 19.000 -0.971 0.000 0.822 1094 A HN 0.756 nan 8.150 nan 0.000 0.443 1095 L N -0.140 120.971 121.223 -0.188 0.000 2.042 1095 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 1095 L C 2.355 179.191 176.870 -0.056 0.000 1.076 1095 L CA 2.645 57.428 54.840 -0.095 0.000 0.749 1095 L CB -0.693 41.318 42.059 -0.081 0.000 0.893 1095 L HN 0.424 nan 8.230 nan 0.000 0.432 1096 R N -0.173 120.297 120.500 -0.051 0.000 2.148 1096 R HA 0.022 4.362 4.340 -0.000 0.000 0.227 1096 R C 2.001 178.290 176.300 -0.017 0.000 1.103 1096 R CA 1.448 57.536 56.100 -0.021 0.000 0.983 1096 R CB -0.565 29.736 30.300 0.001 0.000 0.874 1096 R HN 0.490 nan 8.270 nan 0.000 0.451 1097 A N 0.346 123.156 122.820 -0.016 0.000 1.903 1097 A HA 0.006 4.326 4.320 -0.000 0.000 0.213 1097 A C 1.829 179.400 177.584 -0.023 0.000 1.185 1097 A CA 1.005 53.033 52.037 -0.014 0.000 0.628 1097 A CB -0.222 18.812 19.000 0.057 0.000 0.830 1097 A HN 0.318 nan 8.150 nan 0.000 0.446 1098 K N -0.224 120.168 120.400 -0.013 0.000 2.360 1098 K HA -0.076 4.244 4.320 -0.000 0.000 0.201 1098 K C 1.627 178.225 176.600 -0.004 0.000 1.046 1098 K CA 1.064 57.349 56.287 -0.002 0.000 0.940 1098 K CB -0.163 32.340 32.500 0.004 0.000 0.748 1098 K HN 0.477 nan 8.250 nan 0.000 0.465 1099 A N -0.009 122.804 122.820 -0.012 0.000 2.259 1099 A HA 0.069 4.389 4.320 -0.000 0.000 0.213 1099 A C 1.469 179.052 177.584 -0.002 0.000 1.209 1099 A CA 0.010 52.041 52.037 -0.009 0.000 0.910 1099 A CB 0.343 19.334 19.000 -0.015 0.000 0.946 1099 A HN 0.034 nan 8.150 nan 0.000 0.497 1100 E N -0.075 120.119 120.200 -0.009 0.000 2.371 1100 E HA 0.100 4.450 4.350 -0.000 0.000 0.194 1100 E C 1.722 178.337 176.600 0.026 0.000 1.012 1100 E CA 0.886 57.285 56.400 -0.001 0.000 0.860 1100 E CB 0.225 29.900 29.700 -0.042 0.000 0.811 1100 E HN 0.559 nan 8.360 nan 0.000 0.502 1101 A N 0.352 123.175 122.820 0.004 0.000 2.140 1101 A HA 0.358 4.678 4.320 -0.000 0.000 0.209 1101 A C 2.133 179.767 177.584 0.082 0.000 1.181 1101 A CA 0.794 52.839 52.037 0.014 0.000 0.824 1101 A CB 0.201 19.166 19.000 -0.058 0.000 0.879 1101 A HN 0.180 nan 8.150 nan 0.000 0.480 1102 A N 0.177 123.030 122.820 0.056 0.000 1.898 1102 A HA -0.052 4.268 4.320 -0.000 0.000 0.214 1102 A C 1.933 179.563 177.584 0.076 0.000 1.183 1102 A CA 1.509 53.580 52.037 0.056 0.000 0.622 1102 A CB -0.433 18.579 19.000 0.020 0.000 0.824 1102 A HN 0.569 nan 8.150 nan 0.000 0.444 1103 E N -1.162 119.077 120.200 0.064 0.000 2.110 1103 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 1103 E C 1.732 178.399 176.600 0.113 0.000 0.988 1103 E CA 1.275 57.715 56.400 0.068 0.000 0.804 1103 E CB -0.258 29.465 29.700 0.039 0.000 0.745 1103 E HN 0.584 nan 8.360 nan 0.000 0.458 1104 F N 1.539 121.492 119.950 0.005 0.000 2.134 1104 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 1104 F C 2.469 178.256 175.800 -0.021 0.000 1.097 1104 F CA 1.808 59.823 58.000 0.024 0.000 1.264 1104 F CB -0.131 38.848 39.000 -0.035 0.000 1.001 1104 F HN -0.054 nan 8.300 nan 0.000 0.479 1105 R N -0.349 120.221 120.500 0.117 0.000 2.081 1105 R HA -0.261 4.079 4.340 -0.000 0.000 0.235 1105 R C 2.167 178.429 176.300 -0.063 0.000 1.131 1105 R CA 2.260 58.368 56.100 0.015 0.000 0.960 1105 R CB -1.597 28.760 30.300 0.095 0.000 0.856 1105 R HN 0.521 nan 8.270 nan 0.000 0.436 1106 Y N 0.668 120.890 120.300 -0.130 0.000 2.200 1106 Y HA -0.033 4.517 4.550 -0.000 0.000 0.290 1106 Y C 1.744 177.501 175.900 -0.239 0.000 1.137 1106 Y CA 1.818 59.831 58.100 -0.145 0.000 1.163 1106 Y CB 0.008 38.403 38.460 -0.108 0.000 0.988 1106 Y HN 0.029 nan 8.280 nan 0.000 0.518 1107 K N -1.264 118.938 120.400 -0.330 0.000 2.103 1107 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 1107 K C 1.054 177.181 176.600 -0.789 0.000 1.052 1107 K CA 1.582 57.479 56.287 -0.650 0.000 0.945 1107 K CB -0.126 31.882 32.500 -0.821 0.000 0.722 1107 K HN 0.358 nan 8.250 nan 0.000 0.443 1108 Y N -1.633 118.363 120.300 -0.507 0.000 2.430 1108 Y HA 0.218 4.768 4.550 -0.000 0.000 0.248 1108 Y C 1.387 177.060 175.900 -0.379 0.000 1.108 1108 Y CA 0.222 57.988 58.100 -0.555 0.000 1.264 1108 Y CB 1.306 39.142 38.460 -1.039 0.000 1.172 1108 Y HN 0.216 nan 8.280 nan 0.000 0.520 1109 G N -0.126 108.545 108.800 -0.214 0.000 2.217 1109 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.246 1109 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.246 1109 G C -0.113 174.849 174.900 0.104 0.000 0.990 1109 G CA 0.316 45.389 45.100 -0.044 0.000 0.627 1109 G HN 0.409 nan 8.290 nan 0.000 0.522 1110 Y N 0.095 120.393 120.300 -0.003 0.000 2.562 1110 Y HA 0.804 5.354 4.550 -0.000 0.000 0.343 1110 Y C -0.074 175.934 175.900 0.180 0.000 1.025 1110 Y CA -2.341 55.806 58.100 0.079 0.000 1.082 1110 Y CB 0.681 39.196 38.460 0.092 0.000 1.264 1110 Y HN -0.046 nan 8.280 nan 0.000 0.478 1111 D N 1.844 122.409 120.400 0.276 0.000 2.449 1111 D HA -0.008 4.632 4.640 -0.000 0.000 0.236 1111 D C -0.336 176.113 176.300 0.248 0.000 1.149 1111 D CA 0.450 54.574 54.000 0.206 0.000 0.878 1111 D CB 0.610 41.501 40.800 0.152 0.000 1.198 1111 D HN 0.759 nan 8.370 nan 0.000 0.446 1112 M N 3.708 123.390 119.600 0.136 0.000 2.184 1112 M HA 0.186 4.666 4.480 -0.000 0.000 0.351 1112 M C -2.237 173.914 176.300 -0.247 0.000 1.395 1112 M CA -1.251 53.909 55.300 -0.233 0.000 1.117 1112 M CB 1.012 33.366 32.600 -0.411 0.000 1.708 1112 M HN 0.064 nan 8.290 nan 0.000 0.468 1113 P HA 0.059 nan 4.420 nan 0.000 0.275 1113 P C 0.361 177.471 177.300 -0.317 0.000 1.227 1113 P CA -0.290 62.688 63.100 -0.204 0.000 0.781 1113 P CB 1.075 32.695 31.700 -0.135 0.000 0.906 1114 C N 2.880 122.032 119.300 -0.248 0.000 2.376 1114 C HA -0.179 4.281 4.460 -0.000 0.000 0.275 1114 C C 2.387 177.085 174.990 -0.486 0.000 1.200 1114 C CA 2.024 60.869 59.018 -0.289 0.000 1.756 1114 C CB -1.561 26.111 27.740 -0.114 0.000 2.050 1114 C HN 0.723 nan 8.230 nan 0.000 0.460 1115 D N -0.172 119.842 120.400 -0.644 0.000 2.269 1115 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 1115 D C 1.924 177.872 176.300 -0.586 0.000 0.963 1115 D CA 1.408 54.870 54.000 -0.897 0.000 0.864 1115 D CB -0.433 39.713 40.800 -1.090 0.000 0.936 1115 D HN 0.458 nan 8.370 nan 0.000 0.505 1116 V N 0.964 120.572 119.914 -0.510 0.000 2.407 1116 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 1116 V C 2.591 178.348 176.094 -0.561 0.000 1.041 1116 V CA 0.801 62.804 62.300 -0.495 0.000 1.040 1116 V CB -0.600 30.914 31.823 -0.516 0.000 0.671 1116 V HN 0.133 nan 8.190 nan 0.000 0.455 1117 L N 1.267 122.120 121.223 -0.616 0.000 2.079 1117 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 1117 L C 2.413 178.839 176.870 -0.740 0.000 1.081 1117 L CA 2.395 56.843 54.840 -0.653 0.000 0.752 1117 L CB -0.934 40.695 42.059 -0.716 0.000 0.896 1117 L HN 0.226 nan 8.230 nan 0.000 0.433 1118 A N -0.406 121.947 122.820 -0.778 0.000 1.873 1118 A HA -0.256 4.064 4.320 -0.000 0.000 0.215 1118 A C 2.433 179.608 177.584 -0.682 0.000 1.186 1118 A CA 1.819 53.502 52.037 -0.590 0.000 0.616 1118 A CB -0.668 18.204 19.000 -0.214 0.000 0.823 1118 A HN 0.523 nan 8.150 nan 0.000 0.442 1119 K N -0.446 119.346 120.400 -1.013 0.000 2.152 1119 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 1119 K C 2.144 178.445 176.600 -0.498 0.000 1.048 1119 K CA 1.875 57.534 56.287 -1.046 0.000 0.933 1119 K CB -0.133 31.896 32.500 -0.784 0.000 0.721 1119 K HN 0.330 nan 8.250 nan 0.000 0.447 1120 R N -0.213 120.041 120.500 -0.409 0.000 2.153 1120 R HA 0.082 4.421 4.340 -0.000 0.000 0.218 1120 R C 1.900 178.083 176.300 -0.196 0.000 1.072 1120 R CA 1.091 57.034 56.100 -0.261 0.000 0.990 1120 R CB 0.055 30.214 30.300 -0.235 0.000 0.889 1120 R HN 0.215 nan 8.270 nan 0.000 0.452 1121 M N -0.473 119.009 119.600 -0.196 0.000 2.388 1121 M HA 0.188 4.668 4.480 -0.000 0.000 0.265 1121 M C 2.048 178.328 176.300 -0.034 0.000 1.088 1121 M CA 1.169 56.432 55.300 -0.061 0.000 1.134 1121 M CB -0.518 32.120 32.600 0.064 0.000 1.384 1121 M HN 0.298 nan 8.290 nan 0.000 0.447 1122 A N 0.898 123.671 122.820 -0.079 0.000 1.898 1122 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 1122 A C 2.006 179.552 177.584 -0.063 0.000 1.183 1122 A CA 1.399 53.424 52.037 -0.019 0.000 0.622 1122 A CB -0.893 18.118 19.000 0.019 0.000 0.824 1122 A HN 0.547 nan 8.150 nan 0.000 0.444 1123 N N -0.364 118.265 118.700 -0.119 0.000 2.069 1123 N HA -0.177 4.563 4.740 -0.000 0.000 0.191 1123 N C 1.564 176.957 175.510 -0.196 0.000 1.031 1123 N CA 1.368 54.344 53.050 -0.125 0.000 0.852 1123 N CB -0.213 38.199 38.487 -0.125 0.000 1.018 1123 N HN 0.249 nan 8.380 nan 0.000 0.423 1124 L N 1.180 122.269 121.223 -0.224 0.000 1.970 1124 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 1124 L C 2.410 178.827 176.870 -0.754 0.000 1.071 1124 L CA 1.515 56.114 54.840 -0.402 0.000 0.751 1124 L CB -1.222 40.719 42.059 -0.197 0.000 0.889 1124 L HN 0.031 nan 8.230 nan 0.000 0.432 1125 S N -1.197 114.308 115.700 -0.326 0.000 2.440 1125 S HA -0.239 4.231 4.470 -0.000 0.000 0.240 1125 S C 1.887 176.380 174.600 -0.178 0.000 1.014 1125 S CA 1.020 59.153 58.200 -0.111 0.000 0.980 1125 S CB -0.196 63.055 63.200 0.084 0.000 0.775 1125 S HN 0.463 nan 8.310 nan 0.000 0.499 1126 Q N 0.600 120.266 119.800 -0.222 0.000 2.096 1126 Q HA -0.018 4.322 4.340 -0.000 0.000 0.197 1126 Q C 1.994 177.874 176.000 -0.200 0.000 0.964 1126 Q CA 1.093 56.813 55.803 -0.138 0.000 0.838 1126 Q CB -0.237 28.451 28.738 -0.084 0.000 0.906 1126 Q HN 0.518 nan 8.270 nan 0.000 0.444 1127 I N 0.690 121.049 120.570 -0.351 0.000 2.208 1127 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 1127 I C 1.945 177.941 176.117 -0.202 0.000 1.097 1127 I CA 1.144 62.270 61.300 -0.289 0.000 1.363 1127 I CB -0.626 37.178 38.000 -0.327 0.000 1.051 1127 I HN 0.162 nan 8.210 nan 0.000 0.413 1128 Y N -0.103 120.139 120.300 -0.096 0.000 2.315 1128 Y HA -0.214 4.336 4.550 -0.000 0.000 0.288 1128 Y C 2.674 178.508 175.900 -0.111 0.000 1.154 1128 Y CA 1.189 59.220 58.100 -0.115 0.000 1.229 1128 Y CB -1.993 36.416 38.460 -0.085 0.000 0.980 1128 Y HN 0.117 nan 8.280 nan 0.000 0.540 1129 T N -0.728 113.835 114.554 0.015 0.000 3.113 1129 T HA -0.074 4.276 4.350 -0.000 0.000 0.256 1129 T C 1.606 176.245 174.700 -0.101 0.000 1.131 1129 T CA 1.037 63.116 62.100 -0.035 0.000 1.074 1129 T CB -0.028 68.826 68.868 -0.023 0.000 0.944 1129 T HN 0.500 nan 8.240 nan 0.000 0.516 1130 Q N -0.232 119.509 119.800 -0.099 0.000 2.089 1130 Q HA 0.192 4.532 4.340 -0.000 0.000 0.227 1130 Q C -0.027 175.917 176.000 -0.092 0.000 0.774 1130 Q CA -0.225 55.512 55.803 -0.111 0.000 0.960 1130 Q CB 0.806 29.494 28.738 -0.083 0.000 1.179 1130 Q HN 0.198 nan 8.270 nan 0.000 0.460 1131 R N -0.050 120.382 120.500 -0.114 0.000 2.393 1131 R HA 0.523 4.862 4.340 -0.000 0.000 0.310 1131 R C 0.500 176.708 176.300 -0.154 0.000 0.968 1131 R CA 0.396 56.399 56.100 -0.161 0.000 0.867 1131 R CB 1.548 31.641 30.300 -0.344 0.000 1.124 1131 R HN 0.168 nan 8.270 nan 0.000 0.450 1132 A N 3.188 125.991 122.820 -0.028 0.000 1.865 1132 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 1132 A C 1.705 179.331 177.584 0.069 0.000 1.191 1132 A CA 1.654 53.732 52.037 0.068 0.000 0.623 1132 A CB -0.667 18.442 19.000 0.180 0.000 0.826 1132 A HN 0.876 nan 8.150 nan 0.000 0.444 1133 Y N -0.370 119.964 120.300 0.057 0.000 2.420 1133 Y HA 0.369 4.919 4.550 -0.000 0.000 0.292 1133 Y C 0.995 176.922 175.900 0.046 0.000 1.119 1133 Y CA -0.058 58.074 58.100 0.053 0.000 1.229 1133 Y CB -0.741 37.746 38.460 0.045 0.000 1.026 1133 Y HN 0.298 nan 8.280 nan 0.000 0.554 1134 M N 2.312 121.726 119.600 -0.310 0.000 2.318 1134 M HA 0.503 4.983 4.480 -0.000 0.000 0.347 1134 M C -0.333 175.916 176.300 -0.085 0.000 1.175 1134 M CA -1.054 54.156 55.300 -0.150 0.000 1.075 1134 M CB 1.612 34.117 32.600 -0.158 0.000 1.614 1134 M HN 0.173 nan 8.290 nan 0.000 0.456 1135 R N 1.047 121.489 120.500 -0.097 0.000 2.486 1135 R HA 0.805 5.145 4.340 -0.000 0.000 0.286 1135 R C -3.007 173.184 176.300 -0.182 0.000 0.999 1135 R CA -1.499 54.552 56.100 -0.082 0.000 0.993 1135 R CB 0.049 30.319 30.300 -0.050 0.000 1.084 1135 R HN 0.328 nan 8.270 nan 0.000 0.487 1136 P HA 0.063 nan 4.420 nan 0.000 0.274 1136 P C -0.735 176.465 177.300 -0.167 0.000 1.260 1136 P CA -0.412 62.640 63.100 -0.080 0.000 0.793 1136 P CB 0.480 32.188 31.700 0.013 0.000 1.048 1137 L N -0.129 121.005 121.223 -0.148 0.000 2.334 1137 L HA 0.478 4.818 4.340 -0.000 0.000 0.275 1137 L C 1.409 178.225 176.870 -0.090 0.000 1.036 1137 L CA -0.668 54.095 54.840 -0.128 0.000 0.807 1137 L CB 1.077 43.060 42.059 -0.127 0.000 1.231 1137 L HN 0.469 nan 8.230 nan 0.000 0.438 1138 G N 2.286 111.049 108.800 -0.062 0.000 3.455 1138 G HA2 0.393 4.353 3.960 -0.000 0.000 0.250 1138 G HA3 0.393 4.353 3.960 -0.000 0.000 0.250 1138 G C -0.152 174.723 174.900 -0.041 0.000 1.071 1138 G CA -0.028 45.043 45.100 -0.048 0.000 1.812 1138 G HN 0.363 nan 8.290 nan 0.000 0.643 1139 V N -1.933 117.941 119.914 -0.067 0.000 2.925 1139 V HA 0.713 4.833 4.120 -0.000 0.000 0.311 1139 V C -0.588 175.467 176.094 -0.065 0.000 1.104 1139 V CA -1.545 60.730 62.300 -0.041 0.000 0.954 1139 V CB 2.241 34.051 31.823 -0.022 0.000 1.022 1139 V HN 0.095 nan 8.190 nan 0.000 0.427 1140 I N 3.934 124.481 120.570 -0.039 0.000 2.420 1140 I HA 0.416 4.586 4.170 -0.000 0.000 0.282 1140 I C -0.689 175.391 176.117 -0.061 0.000 1.019 1140 I CA -0.394 60.888 61.300 -0.029 0.000 1.130 1140 I CB 1.648 39.655 38.000 0.011 0.000 1.262 1140 I HN 0.495 nan 8.210 nan 0.000 0.454 1141 L N 6.421 127.581 121.223 -0.105 0.000 2.278 1141 L HA 0.338 4.678 4.340 -0.000 0.000 0.287 1141 L C 0.090 176.738 176.870 -0.370 0.000 1.072 1141 L CA -0.142 54.506 54.840 -0.319 0.000 0.819 1141 L CB 0.561 42.363 42.059 -0.428 0.000 1.176 1141 L HN 0.516 nan 8.230 nan 0.000 0.435 1142 T N 3.490 117.837 114.554 -0.346 0.000 2.738 1142 T HA 0.450 4.800 4.350 -0.000 0.000 0.298 1142 T C -0.320 174.209 174.700 -0.284 0.000 0.962 1142 T CA -0.249 61.727 62.100 -0.207 0.000 0.972 1142 T CB 0.017 68.825 68.868 -0.100 0.000 0.928 1142 T HN 0.063 nan 8.240 nan 0.000 0.474 1143 F N 3.024 123.022 119.950 0.080 0.000 2.404 1143 F HA 0.582 5.109 4.527 -0.000 0.000 0.339 1143 F C 0.544 176.377 175.800 0.056 0.000 1.105 1143 F CA -0.970 57.051 58.000 0.035 0.000 1.087 1143 F CB 1.217 40.237 39.000 0.033 0.000 1.143 1143 F HN 0.339 nan 8.300 nan 0.000 0.491 1144 V N 0.192 120.197 119.914 0.151 0.000 2.914 1144 V HA 0.988 5.108 4.120 -0.000 0.000 0.314 1144 V C -0.593 175.519 176.094 0.030 0.000 1.084 1144 V CA -0.532 61.833 62.300 0.107 0.000 0.963 1144 V CB 1.575 33.454 31.823 0.093 0.000 1.025 1144 V HN 0.954 nan 8.190 nan 0.000 0.432 1145 S N 1.392 117.138 115.700 0.076 0.000 2.669 1145 S HA 0.603 5.073 4.470 -0.000 0.000 0.266 1145 S C -1.020 173.629 174.600 0.081 0.000 1.149 1145 S CA -0.045 58.189 58.200 0.056 0.000 0.842 1145 S CB 1.361 64.568 63.200 0.012 0.000 1.160 1145 S HN 1.747 nan 8.310 nan 0.000 0.487 1146 V N 1.703 121.660 119.914 0.072 0.000 2.592 1146 V HA 0.365 4.485 4.120 -0.000 0.000 0.278 1146 V C 0.009 176.133 176.094 0.049 0.000 1.087 1146 V CA -0.240 62.099 62.300 0.064 0.000 1.282 1146 V CB -0.725 31.139 31.823 0.069 0.000 1.543 1146 V HN 0.935 nan 8.190 nan 0.000 0.606 1147 D N 1.539 121.964 120.400 0.041 0.000 2.571 1147 D HA -0.114 4.526 4.640 -0.000 0.000 0.231 1147 D C 1.610 177.924 176.300 0.023 0.000 1.133 1147 D CA 0.739 54.753 54.000 0.023 0.000 0.862 1147 D CB 0.959 41.759 40.800 -0.000 0.000 1.179 1147 D HN 0.724 nan 8.370 nan 0.000 0.474 1148 E N 2.077 122.292 120.200 0.025 0.000 2.265 1148 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 1148 E C 1.003 177.604 176.600 0.002 0.000 0.996 1148 E CA 1.080 57.492 56.400 0.019 0.000 0.832 1148 E CB -0.023 29.692 29.700 0.025 0.000 0.756 1148 E HN 0.660 nan 8.360 nan 0.000 0.491 1149 E N 0.332 120.529 120.200 -0.005 0.000 2.162 1149 E HA 0.110 4.460 4.350 -0.000 0.000 0.193 1149 E C 2.039 178.636 176.600 -0.004 0.000 0.953 1149 E CA 0.244 56.635 56.400 -0.015 0.000 0.849 1149 E CB 0.283 29.964 29.700 -0.032 0.000 0.810 1149 E HN 0.273 nan 8.360 nan 0.000 0.470 1150 L N -0.223 121.004 121.223 0.007 0.000 2.513 1150 L HA 0.242 4.582 4.340 -0.000 0.000 0.222 1150 L C 1.185 178.070 176.870 0.025 0.000 1.096 1150 L CA 0.370 55.225 54.840 0.024 0.000 0.857 1150 L CB 0.112 42.205 42.059 0.055 0.000 1.026 1150 L HN 0.196 nan 8.230 nan 0.000 0.469 1151 G N 0.110 108.922 108.800 0.021 0.000 2.451 1151 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.208 1151 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.208 1151 G C -2.784 172.137 174.900 0.034 0.000 1.248 1151 G CA -1.041 44.066 45.100 0.011 0.000 0.989 1151 G HN -0.054 nan 8.290 nan 0.000 0.559 1152 P HA 0.419 nan 4.420 nan 0.000 0.263 1152 P C -0.422 176.934 177.300 0.092 0.000 1.195 1152 P CA 0.519 63.651 63.100 0.054 0.000 0.762 1152 P CB 1.076 32.794 31.700 0.031 0.000 0.799 1153 S N 3.059 118.843 115.700 0.140 0.000 2.513 1153 S HA 0.661 5.131 4.470 -0.000 0.000 0.299 1153 S C -0.258 174.495 174.600 0.255 0.000 1.087 1153 S CA -0.523 57.829 58.200 0.252 0.000 1.012 1153 S CB 0.759 64.146 63.200 0.312 0.000 1.044 1153 S HN 0.257 nan 8.310 nan 0.000 0.485 1154 I N 3.236 123.949 120.570 0.239 0.000 2.531 1154 I HA 0.334 4.504 4.170 -0.000 0.000 0.283 1154 I C -1.806 174.410 176.117 0.165 0.000 1.083 1154 I CA -0.455 60.976 61.300 0.218 0.000 1.071 1154 I CB 1.259 39.345 38.000 0.143 0.000 1.210 1154 I HN 0.552 nan 8.210 nan 0.000 0.450 1155 Y N 4.785 125.251 120.300 0.278 0.000 2.361 1155 Y HA 0.491 5.041 4.550 -0.000 0.000 0.337 1155 Y C -0.132 176.014 175.900 0.411 0.000 0.965 1155 Y CA -0.811 57.502 58.100 0.354 0.000 1.091 1155 Y CB 2.230 40.865 38.460 0.291 0.000 1.182 1155 Y HN 0.352 nan 8.280 nan 0.000 0.450 1156 K N 1.931 122.663 120.400 0.552 0.000 2.292 1156 K HA 0.620 4.940 4.320 -0.000 0.000 0.257 1156 K C -0.705 176.153 176.600 0.429 0.000 0.940 1156 K CA -0.610 55.911 56.287 0.391 0.000 0.811 1156 K CB 1.308 33.940 32.500 0.221 0.000 1.120 1156 K HN 0.762 nan 8.250 nan 0.000 0.428 1157 T N -0.202 114.552 114.554 0.333 0.000 2.912 1157 T HA 0.567 4.917 4.350 -0.000 0.000 0.288 1157 T C -0.734 174.098 174.700 0.220 0.000 1.030 1157 T CA -0.897 61.392 62.100 0.315 0.000 1.020 1157 T CB 1.513 70.558 68.868 0.295 0.000 1.056 1157 T HN 0.592 nan 8.240 nan 0.000 0.480 1158 D N 0.399 120.935 120.400 0.228 0.000 2.531 1158 D HA 0.493 5.133 4.640 -0.000 0.000 0.244 1158 D C -2.432 173.837 176.300 -0.052 0.000 1.090 1158 D CA -2.368 51.680 54.000 0.080 0.000 0.989 1158 D CB 0.693 41.639 40.800 0.244 0.000 1.433 1158 D HN 0.200 nan 8.370 nan 0.000 0.492 1159 P HA -0.043 nan 4.420 nan 0.000 0.226 1159 P C 0.892 178.132 177.300 -0.100 0.000 1.146 1159 P CA 1.561 64.485 63.100 -0.294 0.000 0.773 1159 P CB 0.046 31.395 31.700 -0.586 0.000 0.772 1160 A N -0.960 121.877 122.820 0.029 0.000 2.016 1160 A HA 0.356 4.676 4.320 -0.000 0.000 0.217 1160 A C 1.826 179.520 177.584 0.183 0.000 1.162 1160 A CA 1.289 53.468 52.037 0.236 0.000 0.662 1160 A CB -0.998 18.279 19.000 0.461 0.000 0.812 1160 A HN 0.262 nan 8.150 nan 0.000 0.450 1161 G N -3.013 105.897 108.800 0.184 0.000 2.184 1161 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.206 1161 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.206 1161 G C 0.015 175.058 174.900 0.238 0.000 0.995 1161 G CA 0.102 45.292 45.100 0.150 0.000 0.651 1161 G HN 0.763 nan 8.290 nan 0.000 0.511 1162 Y N 1.290 121.697 120.300 0.179 0.000 2.299 1162 Y HA 0.620 5.170 4.550 -0.000 0.000 0.326 1162 Y C 0.072 176.149 175.900 0.296 0.000 1.164 1162 Y CA -0.709 57.513 58.100 0.204 0.000 1.234 1162 Y CB 0.657 39.226 38.460 0.182 0.000 1.219 1162 Y HN 0.612 nan 8.280 nan 0.000 0.497 1163 Y N 4.152 124.150 120.300 -0.503 0.000 2.534 1163 Y HA 0.769 5.318 4.550 -0.000 0.000 0.345 1163 Y C -2.216 173.341 175.900 -0.572 0.000 1.031 1163 Y CA -1.390 56.528 58.100 -0.302 0.000 1.022 1163 Y CB 1.199 39.637 38.460 -0.038 0.000 1.292 1163 Y HN 0.664 nan 8.280 nan 0.000 0.459 1164 V N 1.670 121.329 119.914 -0.424 0.000 3.264 1164 V HA 0.806 4.926 4.120 -0.000 0.000 0.294 1164 V C -0.678 175.127 176.094 -0.480 0.000 1.429 1164 V CA -0.286 61.663 62.300 -0.585 0.000 1.053 1164 V CB 2.356 33.812 31.823 -0.612 0.000 1.128 1164 V HN 1.364 nan 8.190 nan 0.000 0.452 1165 G N 1.707 110.078 108.800 -0.714 0.000 2.343 1165 G HA2 0.649 4.609 3.960 -0.000 0.000 0.319 1165 G HA3 0.649 4.609 3.960 -0.000 0.000 0.319 1165 G C -1.656 172.816 174.900 -0.713 0.000 1.126 1165 G CA -0.241 44.237 45.100 -1.037 0.000 0.889 1165 G HN 0.553 nan 8.290 nan 0.000 0.457 1166 Y N 0.900 121.006 120.300 -0.323 0.000 2.446 1166 Y HA 0.321 4.871 4.550 -0.000 0.000 0.338 1166 Y C 1.574 177.407 175.900 -0.112 0.000 1.055 1166 Y CA -0.935 57.083 58.100 -0.136 0.000 1.101 1166 Y CB 2.542 40.979 38.460 -0.039 0.000 1.221 1166 Y HN 0.528 nan 8.280 nan 0.000 0.460 1167 K N 1.898 122.328 120.400 0.051 0.000 1.991 1167 K HA 0.030 4.350 4.320 -0.000 0.000 0.212 1167 K C 0.334 176.990 176.600 0.094 0.000 1.049 1167 K CA 1.570 57.838 56.287 -0.031 0.000 0.932 1167 K CB -0.033 32.353 32.500 -0.189 0.000 0.717 1167 K HN 0.685 nan 8.250 nan 0.000 0.441 1168 A N -0.207 122.750 122.820 0.229 0.000 2.569 1168 A HA 0.616 4.936 4.320 -0.000 0.000 0.290 1168 A C -0.875 176.817 177.584 0.180 0.000 1.136 1168 A CA -0.530 51.656 52.037 0.249 0.000 0.710 1168 A CB 2.204 21.434 19.000 0.384 0.000 1.303 1168 A HN 0.026 nan 8.150 nan 0.000 0.413 1169 T N -1.447 113.137 114.554 0.051 0.000 2.792 1169 T HA 0.760 5.110 4.350 -0.000 0.000 0.303 1169 T C -1.332 173.322 174.700 -0.077 0.000 1.310 1169 T CA 0.381 62.412 62.100 -0.116 0.000 1.007 1169 T CB 1.594 70.135 68.868 -0.545 0.000 1.335 1169 T HN 2.223 nan 8.240 nan 0.000 0.504 1170 A N 1.181 123.940 122.820 -0.101 0.000 2.556 1170 A HA 0.930 5.250 4.320 -0.000 0.000 0.294 1170 A C -0.875 176.667 177.584 -0.069 0.000 1.091 1170 A CA -0.677 51.325 52.037 -0.059 0.000 0.704 1170 A CB 1.778 20.768 19.000 -0.017 0.000 1.300 1170 A HN 0.972 nan 8.150 nan 0.000 0.406 1171 T N -0.791 113.736 114.554 -0.046 0.000 2.889 1171 T HA 0.864 5.214 4.350 -0.000 0.000 0.315 1171 T C 0.124 174.812 174.700 -0.019 0.000 1.291 1171 T CA -0.041 62.041 62.100 -0.029 0.000 1.028 1171 T CB 1.283 70.129 68.868 -0.037 0.000 1.235 1171 T HN 2.681 nan 8.240 nan 0.000 0.491 1172 G N 1.846 110.645 108.800 -0.000 0.000 2.396 1172 G HA2 0.069 4.029 3.960 -0.000 0.000 0.254 1172 G HA3 0.069 4.029 3.960 -0.000 0.000 0.254 1172 G C -2.605 172.299 174.900 0.006 0.000 1.248 1172 G CA -0.254 44.843 45.100 -0.005 0.000 1.033 1172 G HN 0.637 nan 8.290 nan 0.000 0.502 1173 P HA 0.002 nan 4.420 nan 0.000 0.212 1173 P C 1.218 178.523 177.300 0.009 0.000 1.178 1173 P CA 1.793 64.897 63.100 0.007 0.000 0.915 1173 P CB -0.003 31.697 31.700 0.001 0.000 0.788 1174 K N 0.200 120.605 120.400 0.009 0.000 2.862 1174 K HA 0.041 4.361 4.320 -0.000 0.000 0.229 1174 K C 1.607 178.214 176.600 0.012 0.000 1.107 1174 K CA -0.009 56.285 56.287 0.011 0.000 1.222 1174 K CB -0.978 31.532 32.500 0.015 0.000 1.067 1174 K HN 0.088 nan 8.250 nan 0.000 0.464 1175 Q N 0.520 120.326 119.800 0.009 0.000 2.096 1175 Q HA -0.303 4.037 4.340 -0.000 0.000 0.208 1175 Q C 1.404 177.410 176.000 0.011 0.000 0.993 1175 Q CA 1.917 57.724 55.803 0.008 0.000 0.862 1175 Q CB 0.247 28.990 28.738 0.009 0.000 0.915 1175 Q HN 0.390 nan 8.270 nan 0.000 0.416 1176 Q N 0.195 120.002 119.800 0.012 0.000 2.311 1176 Q HA -0.069 4.271 4.340 -0.000 0.000 0.203 1176 Q C 1.526 177.535 176.000 0.014 0.000 0.954 1176 Q CA 1.365 57.176 55.803 0.014 0.000 0.885 1176 Q CB 0.209 28.953 28.738 0.011 0.000 0.963 1176 Q HN 0.429 nan 8.270 nan 0.000 0.471 1177 E N -0.389 119.819 120.200 0.012 0.000 2.072 1177 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 1177 E C 1.640 178.249 176.600 0.015 0.000 0.985 1177 E CA 1.354 57.761 56.400 0.012 0.000 0.801 1177 E CB -0.017 29.689 29.700 0.009 0.000 0.750 1177 E HN 0.412 nan 8.360 nan 0.000 0.452 1178 I N 0.194 120.774 120.570 0.017 0.000 2.286 1178 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 1178 I C 2.223 178.351 176.117 0.019 0.000 1.104 1178 I CA 1.023 62.335 61.300 0.019 0.000 1.397 1178 I CB -0.406 37.606 38.000 0.020 0.000 1.072 1178 I HN 0.103 nan 8.210 nan 0.000 0.417 1179 T N 0.414 114.981 114.554 0.021 0.000 2.684 1179 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 1179 T C 1.836 176.557 174.700 0.036 0.000 1.036 1179 T CA 2.141 64.260 62.100 0.032 0.000 1.148 1179 T CB -0.282 68.607 68.868 0.035 0.000 0.863 1179 T HN 0.381 nan 8.240 nan 0.000 0.436 1180 T N 2.225 116.796 114.554 0.028 0.000 2.995 1180 T HA -0.056 4.294 4.350 -0.000 0.000 0.269 1180 T C 1.892 176.606 174.700 0.023 0.000 1.091 1180 T CA 0.594 62.712 62.100 0.028 0.000 1.128 1180 T CB -0.245 68.637 68.868 0.023 0.000 0.891 1180 T HN 0.361 nan 8.240 nan 0.000 0.492 1181 N N 1.508 120.218 118.700 0.017 0.000 2.142 1181 N HA -0.024 4.716 4.740 -0.000 0.000 0.186 1181 N C 1.793 177.286 175.510 -0.027 0.000 1.023 1181 N CA 1.024 54.084 53.050 0.016 0.000 0.852 1181 N CB -0.251 38.252 38.487 0.027 0.000 0.998 1181 N HN 0.369 nan 8.380 nan 0.000 0.424 1182 L N 1.086 122.277 121.223 -0.055 0.000 2.027 1182 L HA -0.074 4.266 4.340 -0.000 0.000 0.206 1182 L C 2.379 179.187 176.870 -0.102 0.000 1.074 1182 L CA 1.088 55.840 54.840 -0.147 0.000 0.745 1182 L CB -0.539 41.494 42.059 -0.043 0.000 0.898 1182 L HN 0.138 nan 8.230 nan 0.000 0.433 1183 E N 0.524 120.742 120.200 0.030 0.000 2.147 1183 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 1183 E C 1.361 177.998 176.600 0.061 0.000 1.005 1183 E CA 1.653 58.105 56.400 0.088 0.000 0.810 1183 E CB -0.370 29.379 29.700 0.082 0.000 0.736 1183 E HN 0.596 nan 8.360 nan 0.000 0.460 1184 N N -0.434 118.285 118.700 0.032 0.000 2.434 1184 N HA -0.060 4.680 4.740 -0.000 0.000 0.196 1184 N C 1.029 176.568 175.510 0.048 0.000 1.183 1184 N CA 0.010 53.084 53.050 0.040 0.000 0.849 1184 N CB 0.250 38.763 38.487 0.044 0.000 0.992 1184 N HN 0.156 nan 8.380 nan 0.000 0.460 1185 H N -1.093 117.885 119.070 -0.153 0.000 3.233 1185 H HA 0.153 4.709 4.556 -0.000 0.000 0.263 1185 H C 0.001 175.185 175.328 -0.240 0.000 1.168 1185 H CA 0.021 55.934 56.048 -0.226 0.000 1.159 1185 H CB 0.533 30.052 29.762 -0.406 0.000 1.593 1185 H HN 0.138 nan 8.280 nan 0.000 0.580 1186 F N 0.311 120.288 119.950 0.044 0.000 2.728 1186 F HA 0.273 4.800 4.527 -0.000 0.000 0.314 1186 F C 2.106 177.893 175.800 -0.023 0.000 1.094 1186 F CA -0.126 57.871 58.000 -0.005 0.000 1.217 1186 F CB 0.352 39.371 39.000 0.032 0.000 1.056 1186 F HN -0.005 nan 8.300 nan 0.000 0.577 1187 K N 0.807 121.292 120.400 0.141 0.000 2.228 1187 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 1187 K C 2.029 178.645 176.600 0.027 0.000 1.051 1187 K CA 0.974 57.304 56.287 0.071 0.000 0.960 1187 K CB 0.293 32.825 32.500 0.053 0.000 0.743 1187 K HN 0.159 nan 8.250 nan 0.000 0.458 1188 K N -0.134 120.259 120.400 -0.012 0.000 2.276 1188 K HA 0.005 4.325 4.320 -0.000 0.000 0.198 1188 K C 1.605 178.154 176.600 -0.085 0.000 1.052 1188 K CA 0.982 57.231 56.287 -0.063 0.000 0.984 1188 K CB 0.290 32.725 32.500 -0.108 0.000 0.836 1188 K HN 0.101 nan 8.250 nan 0.000 0.490 1189 S N 0.115 115.760 115.700 -0.091 0.000 2.540 1189 S HA 0.137 4.607 4.470 -0.000 0.000 0.218 1189 S C 0.058 174.647 174.600 -0.019 0.000 0.977 1189 S CA -0.294 57.869 58.200 -0.062 0.000 0.918 1189 S CB -0.026 63.128 63.200 -0.076 0.000 0.806 1189 S HN 0.237 nan 8.310 nan 0.000 0.496 1190 K N 1.347 121.756 120.400 0.014 0.000 3.078 1190 K HA -0.183 4.137 4.320 -0.000 0.000 0.261 1190 K C 0.302 176.877 176.600 -0.042 0.000 0.947 1190 K CA 1.149 57.437 56.287 0.001 0.000 0.702 1190 K CB -2.044 30.451 32.500 -0.009 0.000 1.318 1190 K HN 0.834 nan 8.250 nan 0.000 0.473 1191 I N -3.913 116.608 120.570 -0.081 0.000 3.690 1191 I HA 0.365 4.535 4.170 -0.000 0.000 0.280 1191 I C 0.464 176.398 176.117 -0.306 0.000 1.145 1191 I CA -0.744 60.444 61.300 -0.187 0.000 1.144 1191 I CB 1.254 39.073 38.000 -0.302 0.000 1.378 1191 I HN -0.105 nan 8.210 nan 0.000 0.478 1192 D N -1.032 119.183 120.400 -0.309 0.000 2.479 1192 D HA 0.196 4.836 4.640 -0.000 0.000 0.218 1192 D C -0.057 176.056 176.300 -0.311 0.000 1.177 1192 D CA 0.115 53.921 54.000 -0.324 0.000 0.830 1192 D CB -0.368 40.368 40.800 -0.107 0.000 1.014 1192 D HN 0.907 nan 8.370 nan 0.000 0.503 1193 H N -2.576 116.250 119.070 -0.406 0.000 2.950 1193 H HA 0.545 5.101 4.556 -0.000 0.000 0.272 1193 H C -1.331 173.988 175.328 -0.014 0.000 1.495 1193 H CA -1.156 54.764 56.048 -0.214 0.000 1.183 1193 H CB 0.473 30.175 29.762 -0.100 0.000 1.867 1193 H HN -0.230 nan 8.280 nan 0.000 0.597 1194 I N 2.171 122.824 120.570 0.137 0.000 2.337 1194 I HA 0.149 4.319 4.170 -0.000 0.000 0.285 1194 I C 0.157 176.320 176.117 0.077 0.000 1.041 1194 I CA -0.243 61.054 61.300 -0.005 0.000 1.199 1194 I CB 0.377 38.228 38.000 -0.248 0.000 1.370 1194 I HN 0.701 nan 8.210 nan 0.000 0.470 1195 N N 5.412 124.136 118.700 0.040 0.000 2.744 1195 N HA 0.008 4.748 4.740 -0.000 0.000 0.290 1195 N C -0.308 175.245 175.510 0.072 0.000 1.206 1195 N CA 0.331 53.439 53.050 0.097 0.000 1.119 1195 N CB 0.310 38.825 38.487 0.046 0.000 1.449 1195 N HN 0.521 nan 8.380 nan 0.000 0.514 1196 E N 0.546 120.790 120.200 0.074 0.000 2.314 1196 E HA 0.202 4.552 4.350 -0.000 0.000 0.272 1196 E C -0.168 176.471 176.600 0.065 0.000 0.884 1196 E CA -0.509 55.925 56.400 0.057 0.000 0.753 1196 E CB 1.433 31.159 29.700 0.043 0.000 1.213 1196 E HN 0.175 nan 8.360 nan 0.000 0.432 1197 E N 0.564 120.795 120.200 0.052 0.000 2.024 1197 E HA 0.035 4.385 4.350 -0.000 0.000 0.190 1197 E C 0.069 176.708 176.600 0.066 0.000 0.974 1197 E CA 0.806 57.240 56.400 0.056 0.000 0.810 1197 E CB -0.025 29.700 29.700 0.042 0.000 0.775 1197 E HN 0.466 nan 8.360 nan 0.000 0.453 1198 S N 1.874 117.583 115.700 0.016 0.000 2.549 1198 S HA -0.020 4.450 4.470 -0.000 0.000 0.279 1198 S C 1.128 175.706 174.600 -0.036 0.000 1.321 1198 S CA -0.626 57.543 58.200 -0.051 0.000 1.054 1198 S CB 0.260 63.350 63.200 -0.183 0.000 0.899 1198 S HN 0.502 nan 8.310 nan 0.000 0.497 1199 W N 2.569 123.915 121.300 0.076 0.000 2.392 1199 W HA -0.082 4.578 4.660 -0.000 0.000 0.279 1199 W C 0.861 177.429 176.519 0.082 0.000 1.225 1199 W CA 0.956 58.349 57.345 0.080 0.000 1.233 1199 W CB -1.220 28.300 29.460 0.100 0.000 1.122 1199 W HN 0.704 nan 8.180 nan 0.000 0.561 1200 E N 1.292 121.030 120.200 -0.769 0.000 2.070 1200 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 1200 E C 2.186 178.695 176.600 -0.150 0.000 1.004 1200 E CA 2.173 58.190 56.400 -0.639 0.000 0.805 1200 E CB -0.236 28.995 29.700 -0.782 0.000 0.744 1200 E HN -0.011 nan 8.360 nan 0.000 0.451 1201 K N 0.049 120.390 120.400 -0.098 0.000 2.288 1201 K HA -0.024 4.295 4.320 -0.000 0.000 0.201 1201 K C 1.922 178.593 176.600 0.118 0.000 1.048 1201 K CA 0.551 56.849 56.287 0.019 0.000 0.956 1201 K CB 0.097 32.606 32.500 0.015 0.000 0.746 1201 K HN 0.108 nan 8.250 nan 0.000 0.461 1202 V N 0.514 120.504 119.914 0.127 0.000 2.788 1202 V HA -0.114 4.006 4.120 -0.000 0.000 0.251 1202 V C 2.313 178.553 176.094 0.242 0.000 1.068 1202 V CA 0.833 63.233 62.300 0.166 0.000 1.090 1202 V CB -0.104 31.809 31.823 0.150 0.000 0.710 1202 V HN -0.073 nan 8.190 nan 0.000 0.467 1203 V N 0.217 120.275 119.914 0.240 0.000 2.379 1203 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 1203 V C 2.420 178.625 176.094 0.185 0.000 1.044 1203 V CA 1.845 64.284 62.300 0.232 0.000 1.036 1203 V CB -0.531 31.468 31.823 0.293 0.000 0.664 1203 V HN 0.590 nan 8.190 nan 0.000 0.453 1204 E N -0.225 120.067 120.200 0.154 0.000 2.058 1204 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 1204 E C 2.060 178.754 176.600 0.157 0.000 0.997 1204 E CA 1.820 58.293 56.400 0.121 0.000 0.801 1204 E CB -0.326 29.425 29.700 0.085 0.000 0.746 1204 E HN 0.604 nan 8.360 nan 0.000 0.450 1205 F N 1.567 121.558 119.950 0.068 0.000 2.126 1205 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 1205 F C 2.169 178.034 175.800 0.108 0.000 1.096 1205 F CA 1.483 59.540 58.000 0.096 0.000 1.255 1205 F CB -0.331 38.727 39.000 0.098 0.000 0.997 1205 F HN -0.054 nan 8.300 nan 0.000 0.479 1206 A N 0.462 123.519 122.820 0.395 0.000 1.969 1206 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 1206 A C 2.309 179.940 177.584 0.078 0.000 1.169 1206 A CA 1.679 53.868 52.037 0.253 0.000 0.635 1206 A CB -1.055 18.086 19.000 0.235 0.000 0.810 1206 A HN 0.513 nan 8.150 nan 0.000 0.445 1207 I N -0.979 119.627 120.570 0.061 0.000 2.286 1207 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 1207 I C 2.600 178.731 176.117 0.024 0.000 1.104 1207 I CA 1.477 62.795 61.300 0.030 0.000 1.397 1207 I CB -0.700 37.325 38.000 0.043 0.000 1.072 1207 I HN 0.216 nan 8.210 nan 0.000 0.417 1208 T N -0.296 114.225 114.554 -0.055 0.000 2.580 1208 T HA -0.246 4.104 4.350 -0.000 0.000 0.265 1208 T C 1.779 176.320 174.700 -0.265 0.000 1.063 1208 T CA 1.491 63.484 62.100 -0.178 0.000 1.170 1208 T CB -0.514 68.180 68.868 -0.289 0.000 0.863 1208 T HN 0.358 nan 8.240 nan 0.000 0.418 1209 H N -0.063 118.779 119.070 -0.380 0.000 2.568 1209 H HA 0.109 4.665 4.556 -0.000 0.000 0.281 1209 H C 2.025 177.256 175.328 -0.161 0.000 1.028 1209 H CA 0.674 56.502 56.048 -0.367 0.000 1.199 1209 H CB -0.089 29.299 29.762 -0.623 0.000 1.352 1209 H HN 0.326 nan 8.280 nan 0.000 0.605 1210 M N -0.255 119.352 119.600 0.012 0.000 2.556 1210 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 1210 M C 1.987 178.391 176.300 0.172 0.000 1.163 1210 M CA 0.530 55.890 55.300 0.099 0.000 1.186 1210 M CB 0.340 33.006 32.600 0.111 0.000 1.321 1210 M HN 0.088 nan 8.290 nan 0.000 0.485 1211 I N 0.915 121.598 120.570 0.187 0.000 2.118 1211 I HA -0.369 3.801 4.170 -0.000 0.000 0.241 1211 I C 1.686 177.770 176.117 -0.054 0.000 1.070 1211 I CA 1.485 62.810 61.300 0.042 0.000 1.327 1211 I CB -0.805 37.194 38.000 -0.002 0.000 1.034 1211 I HN 0.279 nan 8.210 nan 0.000 0.405 1212 D N 1.114 121.463 120.400 -0.086 0.000 2.116 1212 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 1212 D C 2.144 178.408 176.300 -0.060 0.000 0.998 1212 D CA 1.849 55.785 54.000 -0.107 0.000 0.836 1212 D CB -0.190 40.501 40.800 -0.181 0.000 0.951 1212 D HN 0.415 nan 8.370 nan 0.000 0.449 1213 A N -0.351 122.453 122.820 -0.027 0.000 2.072 1213 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 1213 A C 2.157 179.740 177.584 -0.001 0.000 1.156 1213 A CA 0.446 52.481 52.037 -0.005 0.000 0.701 1213 A CB -0.160 18.849 19.000 0.015 0.000 0.816 1213 A HN 0.205 nan 8.150 nan 0.000 0.458 1214 L N -1.719 119.505 121.223 0.002 0.000 2.556 1214 L HA 0.219 4.559 4.340 -0.000 0.000 0.226 1214 L C 1.606 178.438 176.870 -0.064 0.000 1.089 1214 L CA 0.556 55.391 54.840 -0.008 0.000 0.864 1214 L CB -0.097 41.990 42.059 0.047 0.000 1.067 1214 L HN 0.524 nan 8.230 nan 0.000 0.477 1215 G N 1.933 110.680 108.800 -0.088 0.000 2.225 1215 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.267 1215 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.267 1215 G C 0.277 175.087 174.900 -0.150 0.000 1.024 1215 G CA 0.671 45.709 45.100 -0.103 0.000 0.784 1215 G HN 0.442 nan 8.290 nan 0.000 0.507 1216 T N -3.083 111.324 114.554 -0.246 0.000 2.909 1216 T HA 0.691 5.041 4.350 -0.000 0.000 0.299 1216 T C -0.545 173.819 174.700 -0.560 0.000 1.073 1216 T CA -0.976 60.921 62.100 -0.339 0.000 0.999 1216 T CB 2.839 71.506 68.868 -0.336 0.000 1.098 1216 T HN 0.086 nan 8.240 nan 0.000 0.477 1217 E N 0.845 120.784 120.200 -0.435 0.000 2.345 1217 E HA 0.514 4.864 4.350 -0.000 0.000 0.259 1217 E C -0.986 175.282 176.600 -0.554 0.000 1.117 1217 E CA -0.348 55.809 56.400 -0.404 0.000 0.913 1217 E CB 0.699 30.293 29.700 -0.176 0.000 1.057 1217 E HN 0.589 nan 8.360 nan 0.000 0.432 1218 F N -0.035 119.905 119.950 -0.017 0.000 2.532 1218 F HA 0.246 4.773 4.527 -0.000 0.000 0.321 1218 F C 0.806 176.604 175.800 -0.004 0.000 1.089 1218 F CA -0.754 57.240 58.000 -0.009 0.000 0.926 1218 F CB 1.571 40.567 39.000 -0.007 0.000 1.168 1218 F HN 0.241 nan 8.300 nan 0.000 0.459 1219 S N 1.174 116.994 115.700 0.200 0.000 2.718 1219 S HA 0.349 4.819 4.470 -0.000 0.000 0.300 1219 S C 0.808 175.469 174.600 0.102 0.000 1.117 1219 S CA -0.820 57.449 58.200 0.114 0.000 1.002 1219 S CB 1.459 64.702 63.200 0.071 0.000 1.092 1219 S HN 0.773 nan 8.310 nan 0.000 0.542 1220 K N 0.323 120.763 120.400 0.067 0.000 2.442 1220 K HA -0.106 4.214 4.320 -0.000 0.000 0.199 1220 K C 0.358 176.982 176.600 0.041 0.000 1.044 1220 K CA 1.521 57.838 56.287 0.049 0.000 0.941 1220 K CB -0.552 31.972 32.500 0.040 0.000 0.759 1220 K HN 0.424 nan 8.250 nan 0.000 0.472 1221 N N 0.686 119.416 118.700 0.050 0.000 2.282 1221 N HA 0.006 4.746 4.740 -0.000 0.000 0.185 1221 N C 0.063 175.602 175.510 0.048 0.000 1.099 1221 N CA 0.413 53.488 53.050 0.042 0.000 0.878 1221 N CB 0.636 39.147 38.487 0.040 0.000 0.993 1221 N HN 0.225 nan 8.380 nan 0.000 0.481 1222 D N -0.248 120.196 120.400 0.074 0.000 2.369 1222 D HA 0.177 4.817 4.640 -0.000 0.000 0.211 1222 D C -0.028 176.263 176.300 -0.015 0.000 1.077 1222 D CA 0.202 54.259 54.000 0.095 0.000 0.842 1222 D CB 1.306 42.255 40.800 0.247 0.000 0.947 1222 D HN 0.173 nan 8.370 nan 0.000 0.509 1223 L N 0.428 121.614 121.223 -0.061 0.000 2.354 1223 L HA 0.446 4.786 4.340 -0.000 0.000 0.264 1223 L C -0.306 176.519 176.870 -0.076 0.000 1.008 1223 L CA -0.721 54.030 54.840 -0.148 0.000 0.819 1223 L CB 3.112 45.044 42.059 -0.212 0.000 1.339 1223 L HN -0.272 nan 8.230 nan 0.000 0.420 1224 E N 1.156 121.306 120.200 -0.084 0.000 2.224 1224 E HA 0.564 4.914 4.350 -0.000 0.000 0.265 1224 E C -1.756 174.810 176.600 -0.058 0.000 0.878 1224 E CA -0.541 55.828 56.400 -0.053 0.000 0.759 1224 E CB 2.480 32.159 29.700 -0.035 0.000 1.164 1224 E HN 0.258 nan 8.360 nan 0.000 0.414 1225 V N 2.952 122.836 119.914 -0.050 0.000 2.540 1225 V HA 0.689 4.809 4.120 -0.000 0.000 0.302 1225 V C 0.320 176.344 176.094 -0.116 0.000 1.035 1225 V CA -0.614 61.653 62.300 -0.055 0.000 0.873 1225 V CB 1.804 33.618 31.823 -0.015 0.000 0.992 1225 V HN 0.738 nan 8.190 nan 0.000 0.428 1226 G N 2.735 111.458 108.800 -0.127 0.000 2.448 1226 G HA2 0.692 4.652 3.960 -0.000 0.000 0.324 1226 G HA3 0.692 4.652 3.960 -0.000 0.000 0.324 1226 G C -1.511 173.161 174.900 -0.379 0.000 1.203 1226 G CA -0.576 44.353 45.100 -0.285 0.000 0.954 1226 G HN 0.560 nan 8.290 nan 0.000 0.480 1227 V N 0.360 119.736 119.914 -0.895 0.000 2.760 1227 V HA 0.771 4.891 4.120 -0.000 0.000 0.309 1227 V C -0.242 175.309 176.094 -0.904 0.000 1.077 1227 V CA -0.730 61.053 62.300 -0.861 0.000 0.910 1227 V CB 1.957 33.041 31.823 -1.233 0.000 1.008 1227 V HN 1.214 nan 8.190 nan 0.000 0.424 1228 A N 2.898 125.550 122.820 -0.280 0.000 2.311 1228 A HA 0.856 5.176 4.320 -0.000 0.000 0.306 1228 A C 0.007 177.571 177.584 -0.033 0.000 1.189 1228 A CA -0.201 51.820 52.037 -0.027 0.000 0.791 1228 A CB 1.272 20.413 19.000 0.235 0.000 1.172 1228 A HN 0.950 nan 8.150 nan 0.000 0.481 1229 T N -0.413 114.147 114.554 0.010 0.000 2.922 1229 T HA 0.621 4.971 4.350 -0.000 0.000 0.281 1229 T C 0.078 174.837 174.700 0.099 0.000 1.005 1229 T CA -0.913 61.236 62.100 0.080 0.000 0.982 1229 T CB 0.661 69.602 68.868 0.123 0.000 1.158 1229 T HN 0.759 nan 8.240 nan 0.000 0.566 1230 K N 0.638 121.094 120.400 0.093 0.000 2.401 1230 K HA 0.239 4.559 4.320 -0.000 0.000 0.278 1230 K C -0.557 176.097 176.600 0.089 0.000 1.018 1230 K CA -0.131 56.206 56.287 0.082 0.000 0.981 1230 K CB 0.005 32.545 32.500 0.067 0.000 0.933 1230 K HN 0.622 nan 8.250 nan 0.000 0.477 1231 D N -0.112 120.340 120.400 0.086 0.000 2.911 1231 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 1231 D C -0.675 175.688 176.300 0.105 0.000 1.041 1231 D CA 1.535 55.586 54.000 0.085 0.000 1.013 1231 D CB -0.608 40.233 40.800 0.069 0.000 1.093 1231 D HN 0.776 nan 8.370 nan 0.000 0.431 1232 K N -0.656 119.827 120.400 0.139 0.000 2.542 1232 K HA 0.487 4.807 4.320 -0.000 0.000 0.259 1232 K C -1.871 174.880 176.600 0.252 0.000 0.932 1232 K CA -0.701 55.703 56.287 0.194 0.000 0.820 1232 K CB 1.831 34.446 32.500 0.192 0.000 1.345 1232 K HN -0.074 nan 8.250 nan 0.000 0.432 1233 F N 5.399 125.404 119.950 0.092 0.000 2.518 1233 F HA 0.612 5.139 4.527 -0.000 0.000 0.323 1233 F C -1.628 174.195 175.800 0.037 0.000 1.129 1233 F CA -0.606 57.372 58.000 -0.037 0.000 0.920 1233 F CB 0.824 39.795 39.000 -0.048 0.000 1.160 1233 F HN 0.465 nan 8.300 nan 0.000 0.440 1234 F N 1.815 121.276 119.950 -0.814 0.000 2.650 1234 F HA 0.849 5.376 4.527 -0.000 0.000 0.320 1234 F C -0.890 174.451 175.800 -0.766 0.000 1.091 1234 F CA -1.020 56.618 58.000 -0.603 0.000 0.962 1234 F CB 1.230 40.011 39.000 -0.365 0.000 1.363 1234 F HN 0.466 nan 8.300 nan 0.000 0.482 1235 T N -0.154 114.251 114.554 -0.249 0.000 2.888 1235 T HA 0.696 5.046 4.350 -0.000 0.000 0.284 1235 T C -0.671 174.020 174.700 -0.015 0.000 1.017 1235 T CA -0.829 61.133 62.100 -0.230 0.000 1.022 1235 T CB 1.455 70.233 68.868 -0.150 0.000 1.013 1235 T HN 0.794 nan 8.240 nan 0.000 0.465 1236 L N 3.165 124.373 121.223 -0.024 0.000 2.349 1236 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 1236 L C 1.322 178.213 176.870 0.036 0.000 1.115 1236 L CA -0.752 54.124 54.840 0.062 0.000 0.820 1236 L CB 1.042 43.157 42.059 0.092 0.000 1.135 1236 L HN 0.998 nan 8.230 nan 0.000 0.445 1237 S N 1.976 117.704 115.700 0.048 0.000 2.641 1237 S HA 0.309 4.779 4.470 -0.000 0.000 0.261 1237 S C 1.261 175.879 174.600 0.031 0.000 1.257 1237 S CA -0.181 58.037 58.200 0.029 0.000 0.983 1237 S CB 1.218 64.435 63.200 0.028 0.000 0.990 1237 S HN 0.699 nan 8.310 nan 0.000 0.572 1238 A N 0.927 123.760 122.820 0.022 0.000 1.884 1238 A HA -0.179 4.140 4.320 -0.000 0.000 0.219 1238 A C 2.178 179.781 177.584 0.032 0.000 1.197 1238 A CA 1.927 53.978 52.037 0.023 0.000 0.637 1238 A CB -1.139 17.872 19.000 0.019 0.000 0.827 1238 A HN 0.842 nan 8.150 nan 0.000 0.450 1239 E N -0.238 119.982 120.200 0.034 0.000 2.107 1239 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 1239 E C 1.719 178.351 176.600 0.053 0.000 0.982 1239 E CA 1.067 57.490 56.400 0.038 0.000 0.809 1239 E CB -0.748 28.971 29.700 0.031 0.000 0.756 1239 E HN 0.779 nan 8.360 nan 0.000 0.459 1240 N N 0.307 119.049 118.700 0.070 0.000 2.417 1240 N HA -0.110 4.630 4.740 -0.000 0.000 0.187 1240 N C 1.695 177.277 175.510 0.120 0.000 1.027 1240 N CA 0.557 53.673 53.050 0.111 0.000 0.891 1240 N CB 0.012 38.588 38.487 0.148 0.000 0.956 1240 N HN 0.151 nan 8.380 nan 0.000 0.442 1241 I N -0.290 120.331 120.570 0.085 0.000 2.512 1241 I HA -0.110 4.060 4.170 -0.000 0.000 0.247 1241 I C 2.291 178.443 176.117 0.060 0.000 1.094 1241 I CA 0.493 61.837 61.300 0.074 0.000 1.427 1241 I CB -0.158 37.871 38.000 0.049 0.000 1.149 1241 I HN 0.038 nan 8.210 nan 0.000 0.438 1242 E N 1.811 122.041 120.200 0.050 0.000 2.147 1242 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 1242 E C 1.898 178.520 176.600 0.038 0.000 1.005 1242 E CA 1.828 58.254 56.400 0.042 0.000 0.810 1242 E CB -0.057 29.664 29.700 0.035 0.000 0.736 1242 E HN 0.411 nan 8.360 nan 0.000 0.460 1243 E N -0.576 119.648 120.200 0.040 0.000 2.085 1243 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 1243 E C 2.281 178.896 176.600 0.025 0.000 0.994 1243 E CA 1.102 57.519 56.400 0.029 0.000 0.801 1243 E CB -0.097 29.622 29.700 0.031 0.000 0.743 1243 E HN 0.048 nan 8.360 nan 0.000 0.453 1244 R N 0.258 120.782 120.500 0.041 0.000 2.120 1244 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 1244 R C 2.001 178.324 176.300 0.038 0.000 1.123 1244 R CA 0.705 56.829 56.100 0.040 0.000 0.975 1244 R CB -0.261 30.082 30.300 0.072 0.000 0.866 1244 R HN 0.095 nan 8.270 nan 0.000 0.446 1245 L N -0.822 120.427 121.223 0.043 0.000 2.095 1245 L HA -0.020 4.319 4.340 -0.000 0.000 0.204 1245 L C 2.064 178.952 176.870 0.030 0.000 1.080 1245 L CA 1.196 56.063 54.840 0.045 0.000 0.759 1245 L CB -0.717 41.376 42.059 0.056 0.000 0.914 1245 L HN -0.039 nan 8.230 nan 0.000 0.439 1246 V N -0.137 119.791 119.914 0.024 0.000 2.392 1246 V HA -0.300 3.820 4.120 -0.000 0.000 0.249 1246 V C 2.675 178.775 176.094 0.009 0.000 1.059 1246 V CA 1.630 63.939 62.300 0.015 0.000 1.051 1246 V CB -0.931 30.900 31.823 0.013 0.000 0.658 1246 V HN 0.492 nan 8.190 nan 0.000 0.455 1247 A N -0.513 122.312 122.820 0.008 0.000 1.968 1247 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 1247 A C 2.154 179.741 177.584 0.005 0.000 1.169 1247 A CA 1.467 53.505 52.037 0.002 0.000 0.638 1247 A CB -0.429 18.568 19.000 -0.005 0.000 0.812 1247 A HN 0.506 nan 8.150 nan 0.000 0.446 1248 I N -0.211 120.365 120.570 0.010 0.000 2.179 1248 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 1248 I C 2.914 179.029 176.117 -0.003 0.000 1.088 1248 I CA 1.191 62.495 61.300 0.005 0.000 1.357 1248 I CB -0.349 37.657 38.000 0.011 0.000 1.051 1248 I HN 0.354 nan 8.210 nan 0.000 0.409 1249 A N 0.054 122.874 122.820 0.001 0.000 2.067 1249 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 1249 A C 1.597 179.177 177.584 -0.006 0.000 1.158 1249 A CA 1.144 53.178 52.037 -0.005 0.000 0.661 1249 A CB -0.469 18.530 19.000 -0.000 0.000 0.801 1249 A HN 0.468 nan 8.150 nan 0.000 0.452 1250 E N -0.702 119.497 120.200 -0.003 0.000 2.338 1250 E HA 0.165 4.515 4.350 -0.000 0.000 0.231 1250 E C 0.255 176.853 176.600 -0.003 0.000 1.231 1250 E CA -0.156 56.242 56.400 -0.003 0.000 1.490 1250 E CB 0.247 29.946 29.700 -0.002 0.000 1.360 1250 E HN 0.469 nan 8.360 nan 0.000 0.435 1251 Q N -0.397 119.400 119.800 -0.005 0.000 1.773 1251 Q HA -0.002 4.338 4.340 -0.000 0.000 0.185 1251 Q C -0.435 175.559 176.000 -0.010 0.000 0.660 1251 Q CA 0.268 56.069 55.803 -0.004 0.000 0.761 1251 Q CB 0.761 29.500 28.738 0.001 0.000 1.213 1251 Q HN 0.263 nan 8.270 nan 0.000 0.399 1252 D N 0.000 120.390 120.400 -0.017 0.000 6.856 1252 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1252 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 1252 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 1252 D HN 0.000 nan 8.370 nan 0.000 0.683