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 3l5q_1_C 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 0.000 177.715 177.584 0.218 0.000 1.274 1010 A CA 0.000 52.148 52.037 0.185 0.000 0.836 1010 A CB 0.000 19.065 19.000 0.109 0.000 0.831 1011 G N 0.552 109.444 108.800 0.153 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 0.185 175.129 174.900 0.074 0.000 0.880 1011 G CA 0.989 46.138 45.100 0.083 0.000 1.956 1011 G HN 1.257 nan 8.290 nan 0.000 0.634 1012 Y N -0.733 119.550 120.300 -0.028 0.000 2.660 1012 Y HA 0.220 4.770 4.550 0.000 0.000 0.254 1012 Y C 0.944 176.814 175.900 -0.050 0.000 1.176 1012 Y CA -0.661 57.420 58.100 -0.032 0.000 1.195 1012 Y CB 0.512 39.059 38.460 0.146 0.000 1.190 1012 Y HN 0.287 nan 8.280 nan 0.000 0.535 1013 D N 0.038 120.224 120.400 -0.357 0.000 2.328 1013 D HA -0.014 4.626 4.640 0.000 0.000 0.226 1013 D C 0.990 177.220 176.300 -0.117 0.000 1.066 1013 D CA -0.013 53.816 54.000 -0.284 0.000 0.861 1013 D CB 0.090 40.803 40.800 -0.144 0.000 0.912 1013 D HN 0.353 nan 8.370 nan 0.000 0.521 1014 R N -0.043 120.298 120.500 -0.264 0.000 2.312 1014 R HA 0.132 4.472 4.340 0.000 0.000 0.205 1014 R C 0.759 176.980 176.300 -0.131 0.000 0.904 1014 R CA 0.232 56.176 56.100 -0.260 0.000 1.052 1014 R CB -0.341 29.699 30.300 -0.434 0.000 1.014 1014 R HN 0.494 nan 8.270 nan 0.000 0.503 1015 H N -0.455 118.673 119.070 0.097 0.000 2.855 1015 H HA 0.299 4.855 4.556 0.000 0.000 0.259 1015 H C 0.971 176.361 175.328 0.104 0.000 0.972 1015 H CA -0.127 55.998 56.048 0.129 0.000 1.213 1015 H CB 0.939 30.799 29.762 0.164 0.000 1.451 1015 H HN 0.055 nan 8.280 nan 0.000 0.484 1016 I N -1.230 119.421 120.570 0.135 0.000 3.206 1016 I HA 0.399 4.569 4.170 0.000 0.000 0.313 1016 I C -0.225 175.886 176.117 -0.009 0.000 1.103 1016 I CA -1.153 60.196 61.300 0.081 0.000 0.985 1016 I CB 2.424 40.495 38.000 0.119 0.000 1.240 1016 I HN -0.180 nan 8.210 nan 0.000 0.464 1017 T N 3.189 117.726 114.554 -0.028 0.000 4.508 1017 T HA 0.405 4.755 4.350 0.000 0.000 0.232 1017 T C 0.195 174.791 174.700 -0.172 0.000 1.027 1017 T CA -0.261 61.782 62.100 -0.096 0.000 0.999 1017 T CB -1.773 67.045 68.868 -0.083 0.000 1.402 1017 T HN 0.531 nan 8.240 nan 0.000 1.003 1018 I N -3.286 117.175 120.570 -0.182 0.000 3.170 1018 I HA 0.779 4.949 4.170 0.000 0.000 0.312 1018 I C -0.848 175.135 176.117 -0.224 0.000 1.085 1018 I CA -1.978 59.181 61.300 -0.234 0.000 0.999 1018 I CB 1.407 39.330 38.000 -0.130 0.000 1.233 1018 I HN -0.119 nan 8.210 nan 0.000 0.467 1019 F N 2.448 122.353 119.950 -0.074 0.000 2.472 1019 F HA 0.289 4.816 4.527 0.000 0.000 0.364 1019 F C 1.317 177.067 175.800 -0.084 0.000 1.090 1019 F CA 0.076 58.026 58.000 -0.084 0.000 1.188 1019 F CB 0.920 39.882 39.000 -0.064 0.000 1.105 1019 F HN 0.647 nan 8.300 nan 0.000 0.536 1020 S N 4.702 120.469 115.700 0.111 0.000 2.606 1020 S HA 0.237 4.707 4.470 0.000 0.000 0.257 1020 S C -1.767 172.868 174.600 0.059 0.000 1.327 1020 S CA -0.947 57.296 58.200 0.071 0.000 0.984 1020 S CB 0.839 64.016 63.200 -0.038 0.000 0.941 1020 S HN 0.405 nan 8.310 nan 0.000 0.576 1021 P HA 0.082 nan 4.420 nan 0.000 0.226 1021 P C -0.042 177.245 177.300 -0.021 0.000 1.153 1021 P CA 0.850 63.959 63.100 0.015 0.000 0.777 1021 P CB -0.098 31.620 31.700 0.029 0.000 0.794 1022 E N -1.078 119.105 120.200 -0.028 0.000 2.496 1022 E HA 0.401 4.751 4.350 0.000 0.000 0.202 1022 E C 0.927 177.479 176.600 -0.080 0.000 1.021 1022 E CA 0.065 56.432 56.400 -0.055 0.000 1.015 1022 E CB -0.646 29.029 29.700 -0.042 0.000 1.102 1022 E HN 0.003 nan 8.360 nan 0.000 0.452 1023 G N 1.467 110.220 108.800 -0.078 0.000 2.246 1023 G HA2 -0.363 3.597 3.960 0.000 0.000 0.273 1023 G HA3 -0.363 3.597 3.960 0.000 0.000 0.273 1023 G C 0.017 174.975 174.900 0.095 0.000 1.055 1023 G CA 0.157 45.218 45.100 -0.065 0.000 0.851 1023 G HN 0.232 nan 8.290 nan 0.000 0.500 1024 R N -1.102 119.397 120.500 -0.002 0.000 2.732 1024 R HA 0.746 5.086 4.340 0.000 0.000 0.278 1024 R C 0.187 176.343 176.300 -0.240 0.000 0.976 1024 R CA -0.858 55.125 56.100 -0.196 0.000 0.963 1024 R CB 0.924 30.928 30.300 -0.494 0.000 1.150 1024 R HN 0.158 nan 8.270 nan 0.000 0.478 1025 L N 4.336 125.404 121.223 -0.258 0.000 2.313 1025 L HA 0.252 4.592 4.340 0.000 0.000 0.273 1025 L C 0.066 176.778 176.870 -0.264 0.000 1.028 1025 L CA -0.376 54.317 54.840 -0.246 0.000 0.871 1025 L CB 0.832 42.779 42.059 -0.186 0.000 1.242 1025 L HN 0.793 nan 8.230 nan 0.000 0.434 1026 Y N 0.711 120.868 120.300 -0.237 0.000 2.181 1026 Y HA -0.212 4.338 4.550 0.000 0.000 0.288 1026 Y C 2.451 177.987 175.900 -0.606 0.000 1.146 1026 Y CA 1.319 59.143 58.100 -0.460 0.000 1.164 1026 Y CB 0.103 38.306 38.460 -0.428 0.000 0.982 1026 Y HN 0.568 nan 8.280 nan 0.000 0.515 1027 Q N -0.463 119.248 119.800 -0.149 0.000 2.224 1027 Q HA -0.116 4.224 4.340 0.000 0.000 0.203 1027 Q C 2.389 178.398 176.000 0.015 0.000 0.970 1027 Q CA 1.078 56.859 55.803 -0.036 0.000 0.865 1027 Q CB -0.303 28.460 28.738 0.041 0.000 0.922 1027 Q HN 0.385 nan 8.270 nan 0.000 0.445 1028 V N 0.877 120.790 119.914 -0.002 0.000 2.407 1028 V HA -0.199 3.921 4.120 0.000 0.000 0.245 1028 V C 1.960 178.206 176.094 0.254 0.000 1.041 1028 V CA 1.540 63.903 62.300 0.104 0.000 1.040 1028 V CB -0.401 31.488 31.823 0.109 0.000 0.671 1028 V HN 0.360 nan 8.190 nan 0.000 0.455 1029 E N -0.566 119.706 120.200 0.121 0.000 2.153 1029 E HA -0.224 4.127 4.350 0.000 0.000 0.194 1029 E C 2.149 178.941 176.600 0.320 0.000 0.988 1029 E CA 1.490 57.989 56.400 0.167 0.000 0.811 1029 E CB -0.193 29.499 29.700 -0.013 0.000 0.746 1029 E HN 0.641 nan 8.360 nan 0.000 0.466 1030 Y N 0.448 120.866 120.300 0.197 0.000 2.286 1030 Y HA 0.024 4.574 4.550 0.000 0.000 0.293 1030 Y C 2.438 178.423 175.900 0.141 0.000 1.124 1030 Y CA 0.279 58.470 58.100 0.151 0.000 1.178 1030 Y CB -1.051 37.481 38.460 0.121 0.000 1.010 1030 Y HN 0.010 nan 8.280 nan 0.000 0.536 1031 A N 0.020 123.006 122.820 0.276 0.000 1.908 1031 A HA -0.214 4.106 4.320 0.000 0.000 0.218 1031 A C 2.110 179.751 177.584 0.095 0.000 1.181 1031 A CA 1.624 53.737 52.037 0.127 0.000 0.627 1031 A CB -1.407 17.612 19.000 0.031 0.000 0.818 1031 A HN 0.345 nan 8.150 nan 0.000 0.445 1032 F N 0.236 120.239 119.950 0.090 0.000 2.091 1032 F HA -0.212 4.315 4.527 0.000 0.000 0.299 1032 F C 2.366 178.208 175.800 0.070 0.000 1.103 1032 F CA 2.093 60.137 58.000 0.072 0.000 1.228 1032 F CB -0.175 38.862 39.000 0.063 0.000 0.984 1032 F HN 0.115 nan 8.300 nan 0.000 0.477 1033 K N -0.180 120.397 120.400 0.294 0.000 2.281 1033 K HA -0.158 4.162 4.320 0.000 0.000 0.203 1033 K C 2.114 178.784 176.600 0.117 0.000 1.046 1033 K CA 0.914 57.310 56.287 0.182 0.000 0.938 1033 K CB -0.385 32.213 32.500 0.163 0.000 0.737 1033 K HN 0.289 nan 8.250 nan 0.000 0.458 1034 A N 1.033 123.917 122.820 0.106 0.000 2.016 1034 A HA -0.111 4.209 4.320 0.000 0.000 0.217 1034 A C 2.140 179.750 177.584 0.043 0.000 1.162 1034 A CA 1.780 53.854 52.037 0.061 0.000 0.662 1034 A CB -0.738 18.292 19.000 0.050 0.000 0.812 1034 A HN 0.450 nan 8.150 nan 0.000 0.450 1035 T N -1.714 112.867 114.554 0.045 0.000 2.996 1035 T HA -0.123 4.227 4.350 0.000 0.000 0.271 1035 T C 1.309 176.017 174.700 0.014 0.000 1.126 1035 T CA 1.641 63.755 62.100 0.025 0.000 1.103 1035 T CB -0.511 68.375 68.868 0.031 0.000 0.870 1035 T HN 0.400 nan 8.240 nan 0.000 0.528 1036 N N 0.923 119.639 118.700 0.027 0.000 2.409 1036 N HA 0.032 4.772 4.740 0.000 0.000 0.174 1036 N C 1.770 177.277 175.510 -0.005 0.000 1.037 1036 N CA 0.585 53.641 53.050 0.009 0.000 0.898 1036 N CB -0.436 38.067 38.487 0.026 0.000 1.010 1036 N HN 0.653 nan 8.380 nan 0.000 0.445 1037 Q N 1.017 120.822 119.800 0.009 0.000 2.389 1037 Q HA -0.168 4.172 4.340 0.000 0.000 0.213 1037 Q C 1.237 177.237 176.000 -0.000 0.000 0.989 1037 Q CA 1.766 57.575 55.803 0.010 0.000 0.891 1037 Q CB -0.006 28.745 28.738 0.022 0.000 0.923 1037 Q HN 0.492 nan 8.270 nan 0.000 0.455 1038 T N -3.305 111.231 114.554 -0.031 0.000 3.009 1038 T HA -0.023 4.327 4.350 0.000 0.000 0.258 1038 T C 0.875 175.527 174.700 -0.081 0.000 1.063 1038 T CA 0.588 62.648 62.100 -0.067 0.000 1.139 1038 T CB -0.043 68.698 68.868 -0.211 0.000 0.890 1038 T HN 0.552 nan 8.240 nan 0.000 0.471 1039 N N 0.635 119.289 118.700 -0.077 0.000 2.862 1039 N HA -0.123 4.617 4.740 0.000 0.000 0.248 1039 N C -1.156 174.310 175.510 -0.073 0.000 1.116 1039 N CA 0.113 53.131 53.050 -0.053 0.000 0.727 1039 N CB -0.868 37.605 38.487 -0.024 0.000 1.083 1039 N HN 0.362 nan 8.380 nan 0.000 0.555 1040 I N 1.389 121.879 120.570 -0.133 0.000 2.493 1040 I HA 0.340 4.510 4.170 0.000 0.000 0.298 1040 I C 0.451 176.506 176.117 -0.103 0.000 0.998 1040 I CA -0.361 60.853 61.300 -0.144 0.000 1.137 1040 I CB 1.501 39.326 38.000 -0.293 0.000 1.310 1040 I HN 0.076 nan 8.210 nan 0.000 0.445 1041 N N 2.644 121.307 118.700 -0.062 0.000 2.417 1041 N HA 0.632 5.372 4.740 0.000 0.000 0.300 1041 N C -0.763 174.715 175.510 -0.054 0.000 1.102 1041 N CA -0.491 52.533 53.050 -0.042 0.000 0.886 1041 N CB 1.985 40.471 38.487 -0.002 0.000 1.203 1041 N HN 0.708 nan 8.380 nan 0.000 0.496 1042 S N 0.746 116.418 115.700 -0.046 0.000 2.570 1042 S HA 0.808 5.278 4.470 0.000 0.000 0.286 1042 S C -1.187 173.396 174.600 -0.029 0.000 1.099 1042 S CA -0.867 57.306 58.200 -0.044 0.000 0.913 1042 S CB 1.206 64.378 63.200 -0.046 0.000 1.085 1042 S HN 0.435 nan 8.310 nan 0.000 0.480 1043 L N -1.119 120.095 121.223 -0.015 0.000 2.415 1043 L HA 1.096 5.436 4.340 0.000 0.000 0.256 1043 L C -0.688 176.201 176.870 0.031 0.000 1.010 1043 L CA -1.202 53.642 54.840 0.008 0.000 0.826 1043 L CB 1.176 43.252 42.059 0.028 0.000 1.405 1043 L HN 1.147 nan 8.230 nan 0.000 0.410 1044 A N 1.082 123.933 122.820 0.052 0.000 2.449 1044 A HA 0.952 5.272 4.320 0.000 0.000 0.302 1044 A C -0.834 176.825 177.584 0.126 0.000 1.048 1044 A CA -0.095 51.989 52.037 0.079 0.000 0.708 1044 A CB 1.842 20.876 19.000 0.057 0.000 1.274 1044 A HN 1.931 nan 8.150 nan 0.000 0.410 1045 V N -0.845 119.154 119.914 0.142 0.000 3.130 1045 V HA 0.783 4.903 4.120 0.000 0.000 0.310 1045 V C -0.630 175.543 176.094 0.132 0.000 1.158 1045 V CA -1.242 61.160 62.300 0.170 0.000 1.029 1045 V CB 1.865 33.803 31.823 0.191 0.000 1.057 1045 V HN 0.936 nan 8.190 nan 0.000 0.436 1046 R N 1.077 121.652 120.500 0.124 0.000 2.474 1046 R HA 0.762 5.102 4.340 0.000 0.000 0.295 1046 R C 0.197 176.552 176.300 0.092 0.000 0.980 1046 R CA -0.096 56.058 56.100 0.091 0.000 0.934 1046 R CB 2.043 32.381 30.300 0.064 0.000 1.101 1046 R HN 1.116 nan 8.270 nan 0.000 0.469 1047 G N 0.390 109.233 108.800 0.072 0.000 2.887 1047 G HA2 0.120 4.080 3.960 0.000 0.000 0.277 1047 G HA3 0.120 4.080 3.960 0.000 0.000 0.277 1047 G C 0.226 175.134 174.900 0.013 0.000 1.346 1047 G CA -0.453 44.693 45.100 0.076 0.000 1.058 1047 G HN 0.440 nan 8.290 nan 0.000 0.535 1048 K N -0.571 119.847 120.400 0.029 0.000 2.097 1048 K HA -0.058 4.262 4.320 0.000 0.000 0.205 1048 K C 0.043 176.598 176.600 -0.074 0.000 1.050 1048 K CA 1.826 58.071 56.287 -0.072 0.000 0.938 1048 K CB 0.032 32.544 32.500 0.020 0.000 0.718 1048 K HN 0.621 nan 8.250 nan 0.000 0.442 1049 D N -0.913 119.492 120.400 0.009 0.000 3.404 1049 D HA 0.116 4.756 4.640 0.000 0.000 0.329 1049 D C -0.477 175.872 176.300 0.081 0.000 1.421 1049 D CA -0.686 53.332 54.000 0.031 0.000 0.742 1049 D CB -0.672 40.151 40.800 0.037 0.000 1.290 1049 D HN 0.170 nan 8.370 nan 0.000 0.600 1050 C N -2.038 117.314 119.300 0.086 0.000 3.332 1050 C HA 0.958 5.418 4.460 0.000 0.000 0.329 1050 C C -0.827 174.217 174.990 0.091 0.000 1.434 1050 C CA -0.489 58.594 59.018 0.109 0.000 1.314 1050 C CB 1.655 29.508 27.740 0.188 0.000 1.664 1050 C HN 0.210 nan 8.230 nan 0.000 0.457 1051 T N 0.828 115.431 114.554 0.083 0.000 2.933 1051 T HA 0.715 5.065 4.350 0.000 0.000 0.305 1051 T C -1.107 173.638 174.700 0.075 0.000 1.092 1051 T CA -0.371 61.784 62.100 0.091 0.000 1.008 1051 T CB 1.731 70.662 68.868 0.104 0.000 1.102 1051 T HN 0.925 nan 8.240 nan 0.000 0.469 1052 V N 2.754 122.724 119.914 0.092 0.000 2.709 1052 V HA 0.735 4.855 4.120 0.000 0.000 0.308 1052 V C -0.671 175.472 176.094 0.082 0.000 1.062 1052 V CA -0.903 61.443 62.300 0.075 0.000 0.901 1052 V CB 1.993 33.885 31.823 0.115 0.000 1.003 1052 V HN 0.810 nan 8.190 nan 0.000 0.425 1053 V N 3.150 123.100 119.914 0.060 0.000 2.483 1053 V HA 0.667 4.787 4.120 0.000 0.000 0.297 1053 V C -0.835 175.268 176.094 0.016 0.000 1.027 1053 V CA -0.684 61.648 62.300 0.053 0.000 0.855 1053 V CB 1.575 33.444 31.823 0.076 0.000 0.995 1053 V HN 0.591 nan 8.190 nan 0.000 0.424 1054 I N 3.488 124.058 120.570 -0.001 0.000 2.354 1054 I HA 0.722 4.892 4.170 0.000 0.000 0.292 1054 I C 0.342 176.418 176.117 -0.068 0.000 0.989 1054 I CA 0.488 61.758 61.300 -0.050 0.000 1.188 1054 I CB 1.763 39.721 38.000 -0.070 0.000 1.342 1054 I HN 0.858 nan 8.210 nan 0.000 0.457 1055 S N 4.810 120.458 115.700 -0.086 0.000 2.599 1055 S HA 0.598 5.068 4.470 0.000 0.000 0.294 1055 S C -0.821 173.702 174.600 -0.128 0.000 1.094 1055 S CA -0.674 57.473 58.200 -0.088 0.000 0.931 1055 S CB 1.225 64.399 63.200 -0.044 0.000 1.093 1055 S HN 0.558 nan 8.310 nan 0.000 0.488 1056 Q N 1.520 121.251 119.800 -0.116 0.000 2.260 1056 Q HA 0.400 4.740 4.340 0.000 0.000 0.242 1056 Q C -0.815 175.161 176.000 -0.040 0.000 0.932 1056 Q CA -0.303 55.440 55.803 -0.099 0.000 0.891 1056 Q CB 1.060 29.776 28.738 -0.037 0.000 1.222 1056 Q HN 0.397 nan 8.270 nan 0.000 0.453 1057 K N 1.864 122.260 120.400 -0.008 0.000 2.358 1057 K HA 0.309 4.629 4.320 0.000 0.000 0.260 1057 K C -1.268 175.361 176.600 0.049 0.000 0.956 1057 K CA -0.401 55.907 56.287 0.036 0.000 0.834 1057 K CB 0.857 33.372 32.500 0.025 0.000 1.102 1057 K HN 0.351 nan 8.250 nan 0.000 0.431 1058 K N 3.115 123.552 120.400 0.062 0.000 2.483 1058 K HA 0.329 4.649 4.320 0.000 0.000 0.256 1058 K C -1.222 175.415 176.600 0.062 0.000 0.961 1058 K CA -0.755 55.566 56.287 0.056 0.000 0.873 1058 K CB 2.137 34.662 32.500 0.042 0.000 1.107 1058 K HN 0.199 nan 8.250 nan 0.000 0.432 1059 V N 5.374 125.317 119.914 0.049 0.000 2.289 1059 V HA 0.156 4.276 4.120 0.000 0.000 0.272 1059 V C -1.703 174.411 176.094 0.034 0.000 1.026 1059 V CA -1.094 61.231 62.300 0.042 0.000 0.807 1059 V CB 0.852 32.695 31.823 0.034 0.000 1.044 1059 V HN 0.721 nan 8.190 nan 0.000 0.443 1060 P HA 0.085 nan 4.420 nan 0.000 0.216 1060 P C 0.353 177.666 177.300 0.021 0.000 1.154 1060 P CA 0.296 63.412 63.100 0.026 0.000 0.857 1060 P CB 0.260 31.976 31.700 0.026 0.000 0.787 1061 D N 0.396 120.809 120.400 0.021 0.000 2.401 1061 D HA 0.006 4.646 4.640 0.000 0.000 0.254 1061 D C 0.875 177.184 176.300 0.015 0.000 1.192 1061 D CA 0.221 54.231 54.000 0.017 0.000 0.885 1061 D CB 0.742 41.552 40.800 0.017 0.000 1.147 1061 D HN -0.002 nan 8.370 nan 0.000 0.478 1062 K N 2.916 123.323 120.400 0.013 0.000 2.365 1062 K HA 0.008 4.328 4.320 0.000 0.000 0.199 1062 K C 1.604 178.210 176.600 0.010 0.000 1.045 1062 K CA 0.481 56.774 56.287 0.011 0.000 0.962 1062 K CB 0.280 32.786 32.500 0.010 0.000 0.759 1062 K HN 0.465 nan 8.250 nan 0.000 0.469 1063 L N 1.035 122.264 121.223 0.010 0.000 2.478 1063 L HA 0.024 4.364 4.340 0.000 0.000 0.223 1063 L C 0.982 177.857 176.870 0.008 0.000 1.140 1063 L CA 0.120 54.965 54.840 0.008 0.000 0.842 1063 L CB -0.293 41.770 42.059 0.008 0.000 0.953 1063 L HN 0.126 nan 8.230 nan 0.000 0.452 1064 L N -0.015 121.214 121.223 0.010 0.000 2.476 1064 L HA 0.074 4.414 4.340 0.000 0.000 0.255 1064 L C 0.066 176.940 176.870 0.006 0.000 1.218 1064 L CA 0.055 54.900 54.840 0.009 0.000 0.819 1064 L CB 0.371 42.437 42.059 0.013 0.000 1.119 1064 L HN -0.071 nan 8.230 nan 0.000 0.485 1065 D N 0.764 121.166 120.400 0.003 0.000 2.446 1065 D HA 0.268 4.908 4.640 0.000 0.000 0.251 1065 D C -1.810 174.488 176.300 -0.002 0.000 1.137 1065 D CA -2.012 51.989 54.000 0.001 0.000 0.890 1065 D CB 1.532 42.332 40.800 -0.001 0.000 1.071 1065 D HN 0.050 nan 8.370 nan 0.000 0.528 1066 P HA -0.199 nan 4.420 nan 0.000 0.218 1066 P C 1.194 178.489 177.300 -0.009 0.000 1.150 1066 P CA 1.646 64.747 63.100 0.002 0.000 0.841 1066 P CB 0.103 31.807 31.700 0.007 0.000 0.784 1067 T N -4.625 109.923 114.554 -0.009 0.000 2.962 1067 T HA -0.119 4.231 4.350 0.000 0.000 0.270 1067 T C 1.596 176.280 174.700 -0.027 0.000 1.088 1067 T CA 1.707 63.798 62.100 -0.015 0.000 1.127 1067 T CB -1.381 67.482 68.868 -0.008 0.000 0.883 1067 T HN 0.258 nan 8.240 nan 0.000 0.493 1068 T N -0.807 113.731 114.554 -0.028 0.000 3.060 1068 T HA 0.292 4.642 4.350 0.000 0.000 0.249 1068 T C 0.480 175.139 174.700 -0.068 0.000 1.079 1068 T CA -0.395 61.681 62.100 -0.039 0.000 1.013 1068 T CB -0.258 68.594 68.868 -0.026 0.000 0.975 1068 T HN 0.197 nan 8.240 nan 0.000 0.518 1069 V N 2.348 122.224 119.914 -0.064 0.000 2.320 1069 V HA 0.629 4.749 4.120 0.000 0.000 0.265 1069 V C -0.113 175.915 176.094 -0.111 0.000 1.048 1069 V CA -0.403 61.847 62.300 -0.083 0.000 0.865 1069 V CB 0.444 32.256 31.823 -0.019 0.000 1.043 1069 V HN 0.474 nan 8.190 nan 0.000 0.474 1070 S N 3.636 119.192 115.700 -0.240 0.000 2.572 1070 S HA 0.584 5.054 4.470 0.000 0.000 0.274 1070 S C -0.569 173.720 174.600 -0.518 0.000 1.150 1070 S CA -0.408 57.621 58.200 -0.285 0.000 0.944 1070 S CB 1.092 64.105 63.200 -0.311 0.000 1.071 1070 S HN 0.560 nan 8.310 nan 0.000 0.479 1071 Y N 3.292 123.420 120.300 -0.287 0.000 2.507 1071 Y HA 0.475 5.025 4.550 0.000 0.000 0.254 1071 Y C 0.339 176.047 175.900 -0.320 0.000 1.171 1071 Y CA -0.218 57.729 58.100 -0.255 0.000 1.238 1071 Y CB 0.634 39.054 38.460 -0.067 0.000 1.148 1071 Y HN 0.487 nan 8.280 nan 0.000 0.525 1072 I N 1.338 121.723 120.570 -0.308 0.000 2.312 1072 I HA 0.176 4.346 4.170 0.000 0.000 0.290 1072 I C -0.909 174.998 176.117 -0.350 0.000 1.008 1072 I CA -0.408 60.786 61.300 -0.177 0.000 1.226 1072 I CB 0.236 38.215 38.000 -0.033 0.000 1.371 1072 I HN -0.056 nan 8.210 nan 0.000 0.468 1073 F N 4.411 124.411 119.950 0.083 0.000 2.469 1073 F HA 0.354 4.881 4.527 0.000 0.000 0.332 1073 F C 0.343 176.202 175.800 0.099 0.000 1.103 1073 F CA -0.656 57.387 58.000 0.072 0.000 0.979 1073 F CB 1.393 40.410 39.000 0.028 0.000 1.137 1073 F HN 0.308 nan 8.300 nan 0.000 0.463 1074 C N 5.100 124.585 119.300 0.309 0.000 2.349 1074 C HA 0.290 4.750 4.460 0.000 0.000 0.348 1074 C C 1.771 176.848 174.990 0.145 0.000 1.223 1074 C CA -0.612 58.564 59.018 0.263 0.000 1.746 1074 C CB -0.918 27.011 27.740 0.315 0.000 2.360 1074 C HN 0.692 nan 8.230 nan 0.000 0.533 1075 I N 2.301 122.894 120.570 0.037 0.000 2.867 1075 I HA 0.034 4.204 4.170 0.000 0.000 0.265 1075 I C 1.441 177.569 176.117 0.018 0.000 1.162 1075 I CA 1.102 62.419 61.300 0.028 0.000 1.471 1075 I CB -0.726 37.276 38.000 0.004 0.000 1.123 1075 I HN 0.784 nan 8.210 nan 0.000 0.440 1076 S N -0.527 115.182 115.700 0.016 0.000 2.790 1076 S HA 0.403 4.873 4.470 0.000 0.000 0.292 1076 S C 0.644 175.293 174.600 0.082 0.000 1.197 1076 S CA -0.632 57.591 58.200 0.038 0.000 0.851 1076 S CB 2.227 65.432 63.200 0.008 0.000 1.217 1076 S HN -0.055 nan 8.310 nan 0.000 0.526 1077 R N 0.782 121.333 120.500 0.085 0.000 2.091 1077 R HA -0.028 4.312 4.340 0.000 0.000 0.238 1077 R C 2.274 178.658 176.300 0.139 0.000 1.136 1077 R CA 3.028 59.196 56.100 0.113 0.000 0.959 1077 R CB -1.342 29.011 30.300 0.089 0.000 0.856 1077 R HN 0.909 nan 8.270 nan 0.000 0.437 1078 T N -2.939 111.669 114.554 0.091 0.000 3.044 1078 T HA 0.276 4.626 4.350 0.000 0.000 0.255 1078 T C 0.955 175.678 174.700 0.038 0.000 1.073 1078 T CA 0.103 62.254 62.100 0.085 0.000 1.125 1078 T CB 0.162 69.063 68.868 0.055 0.000 0.908 1078 T HN 0.049 nan 8.240 nan 0.000 0.480 1079 I N 2.060 122.593 120.570 -0.062 0.000 2.354 1079 I HA 0.582 4.752 4.170 0.000 0.000 0.292 1079 I C 0.400 176.196 176.117 -0.535 0.000 0.989 1079 I CA -1.041 60.133 61.300 -0.210 0.000 1.188 1079 I CB 1.611 39.520 38.000 -0.152 0.000 1.342 1079 I HN 0.311 nan 8.210 nan 0.000 0.457 1080 G N 6.625 114.840 108.800 -0.976 0.000 2.432 1080 G HA2 0.702 4.662 3.960 0.000 0.000 0.331 1080 G HA3 0.702 4.662 3.960 0.000 0.000 0.331 1080 G C -1.073 173.563 174.900 -0.439 0.000 1.170 1080 G CA -0.587 43.581 45.100 -1.555 0.000 0.943 1080 G HN 0.534 nan 8.290 nan 0.000 0.483 1081 M N 2.404 121.893 119.600 -0.184 0.000 2.326 1081 M HA 0.577 5.057 4.480 0.000 0.000 0.292 1081 M C -1.764 174.563 176.300 0.045 0.000 1.081 1081 M CA -0.927 54.345 55.300 -0.047 0.000 0.919 1081 M CB 2.312 34.922 32.600 0.015 0.000 1.634 1081 M HN 0.476 nan 8.290 nan 0.000 0.451 1082 V N 6.209 126.111 119.914 -0.021 0.000 2.487 1082 V HA 0.725 4.845 4.120 0.000 0.000 0.298 1082 V C -1.379 174.729 176.094 0.023 0.000 1.028 1082 V CA -0.364 61.966 62.300 0.051 0.000 0.860 1082 V CB 2.050 33.894 31.823 0.036 0.000 0.991 1082 V HN 0.712 nan 8.190 nan 0.000 0.427 1083 V N 5.937 125.937 119.914 0.144 0.000 2.483 1083 V HA 0.573 4.693 4.120 0.000 0.000 0.295 1083 V C -0.353 175.798 176.094 0.095 0.000 1.035 1083 V CA -0.784 61.590 62.300 0.123 0.000 0.896 1083 V CB 1.814 33.782 31.823 0.240 0.000 0.986 1083 V HN 0.941 nan 8.190 nan 0.000 0.447 1084 N N 3.037 121.744 118.700 0.012 0.000 2.469 1084 N HA 0.781 5.521 4.740 0.000 0.000 0.253 1084 N C 0.136 175.644 175.510 -0.004 0.000 0.970 1084 N CA 0.143 53.167 53.050 -0.043 0.000 0.940 1084 N CB 1.765 40.222 38.487 -0.050 0.000 1.128 1084 N HN 1.201 nan 8.380 nan 0.000 0.503 1085 G N 1.515 110.319 108.800 0.007 0.000 2.350 1085 G HA2 0.142 4.102 3.960 0.000 0.000 0.304 1085 G HA3 0.142 4.102 3.960 0.000 0.000 0.304 1085 G C -3.298 171.698 174.900 0.160 0.000 1.421 1085 G CA -1.010 44.126 45.100 0.059 0.000 0.934 1085 G HN 0.235 nan 8.290 nan 0.000 0.632 1086 P HA 0.158 nan 4.420 nan 0.000 0.265 1086 P C 1.115 178.535 177.300 0.200 0.000 1.187 1086 P CA -0.394 62.797 63.100 0.152 0.000 0.766 1086 P CB 0.713 32.460 31.700 0.078 0.000 0.820 1087 I N 6.408 127.100 120.570 0.203 0.000 2.163 1087 I HA -0.151 4.019 4.170 0.000 0.000 0.243 1087 I C -0.952 175.198 176.117 0.055 0.000 1.085 1087 I CA 1.649 63.005 61.300 0.092 0.000 1.347 1087 I CB -1.736 36.230 38.000 -0.057 0.000 1.044 1087 I HN 0.435 nan 8.210 nan 0.000 0.408 1088 P HA -0.151 nan 4.420 nan 0.000 0.215 1088 P C 1.225 178.519 177.300 -0.011 0.000 1.157 1088 P CA 1.742 64.846 63.100 0.007 0.000 0.874 1088 P CB -0.103 31.600 31.700 0.005 0.000 0.790 1089 D N -1.087 119.312 120.400 -0.001 0.000 2.144 1089 D HA -0.071 4.569 4.640 0.000 0.000 0.200 1089 D C 2.016 178.292 176.300 -0.041 0.000 0.978 1089 D CA 1.349 55.332 54.000 -0.029 0.000 0.833 1089 D CB -0.739 40.046 40.800 -0.025 0.000 0.961 1089 D HN 0.043 nan 8.370 nan 0.000 0.470 1090 A N 1.278 124.102 122.820 0.006 0.000 1.883 1090 A HA -0.222 4.098 4.320 0.000 0.000 0.217 1090 A C 2.180 179.607 177.584 -0.263 0.000 1.186 1090 A CA 1.451 53.474 52.037 -0.023 0.000 0.624 1090 A CB -0.491 18.633 19.000 0.208 0.000 0.822 1090 A HN 0.145 nan 8.150 nan 0.000 0.444 1091 R N -0.644 119.723 120.500 -0.221 0.000 2.081 1091 R HA -0.173 4.167 4.340 0.000 0.000 0.235 1091 R C 2.199 178.364 176.300 -0.226 0.000 1.131 1091 R CA 1.575 57.489 56.100 -0.309 0.000 0.960 1091 R CB -0.572 29.662 30.300 -0.109 0.000 0.856 1091 R HN 0.794 nan 8.270 nan 0.000 0.436 1092 N N 0.497 119.114 118.700 -0.138 0.000 2.205 1092 N HA -0.195 4.545 4.740 0.000 0.000 0.186 1092 N C 1.628 177.075 175.510 -0.105 0.000 1.015 1092 N CA 1.385 54.372 53.050 -0.104 0.000 0.862 1092 N CB 0.024 38.459 38.487 -0.087 0.000 0.986 1092 N HN 0.259 nan 8.380 nan 0.000 0.429 1093 A N 0.136 122.879 122.820 -0.130 0.000 1.878 1093 A HA 0.296 4.616 4.320 0.000 0.000 0.213 1093 A C 2.342 179.853 177.584 -0.122 0.000 1.192 1093 A CA 1.087 53.073 52.037 -0.085 0.000 0.619 1093 A CB -1.046 17.918 19.000 -0.061 0.000 0.837 1093 A HN 0.430 nan 8.150 nan 0.000 0.446 1094 A N -0.080 122.564 122.820 -0.293 0.000 1.883 1094 A HA -0.085 4.235 4.320 0.000 0.000 0.217 1094 A C 2.123 179.591 177.584 -0.194 0.000 1.186 1094 A CA 1.833 53.659 52.037 -0.350 0.000 0.624 1094 A CB -0.749 17.680 19.000 -0.953 0.000 0.822 1094 A HN 0.745 nan 8.150 nan 0.000 0.444 1095 L N -0.182 120.928 121.223 -0.188 0.000 2.042 1095 L HA -0.136 4.204 4.340 0.000 0.000 0.210 1095 L C 2.352 179.186 176.870 -0.059 0.000 1.076 1095 L CA 2.605 57.387 54.840 -0.097 0.000 0.749 1095 L CB -0.660 41.349 42.059 -0.083 0.000 0.893 1095 L HN 0.424 nan 8.230 nan 0.000 0.432 1096 R N -0.236 120.233 120.500 -0.052 0.000 2.148 1096 R HA 0.040 4.380 4.340 0.000 0.000 0.223 1096 R C 1.995 178.282 176.300 -0.022 0.000 1.088 1096 R CA 1.382 57.468 56.100 -0.023 0.000 0.985 1096 R CB -0.509 29.791 30.300 0.001 0.000 0.880 1096 R HN 0.478 nan 8.270 nan 0.000 0.451 1097 A N 0.386 123.192 122.820 -0.023 0.000 1.903 1097 A HA 0.003 4.323 4.320 0.000 0.000 0.213 1097 A C 1.821 179.383 177.584 -0.037 0.000 1.185 1097 A CA 1.003 53.023 52.037 -0.029 0.000 0.628 1097 A CB -0.224 18.795 19.000 0.031 0.000 0.830 1097 A HN 0.313 nan 8.150 nan 0.000 0.446 1098 K N -0.271 120.115 120.400 -0.024 0.000 2.360 1098 K HA -0.065 4.255 4.320 0.000 0.000 0.201 1098 K C 1.570 178.163 176.600 -0.012 0.000 1.046 1098 K CA 1.004 57.284 56.287 -0.012 0.000 0.940 1098 K CB -0.156 32.341 32.500 -0.005 0.000 0.748 1098 K HN 0.479 nan 8.250 nan 0.000 0.465 1099 A N -0.091 122.717 122.820 -0.019 0.000 2.259 1099 A HA 0.077 4.397 4.320 0.000 0.000 0.213 1099 A C 1.423 179.003 177.584 -0.007 0.000 1.209 1099 A CA -0.027 52.001 52.037 -0.014 0.000 0.910 1099 A CB 0.375 19.364 19.000 -0.019 0.000 0.946 1099 A HN 0.032 nan 8.150 nan 0.000 0.497 1100 E N -0.162 120.028 120.200 -0.016 0.000 2.442 1100 E HA 0.135 4.485 4.350 0.000 0.000 0.195 1100 E C 1.635 178.247 176.600 0.019 0.000 1.030 1100 E CA 0.851 57.247 56.400 -0.007 0.000 0.869 1100 E CB 0.331 30.002 29.700 -0.048 0.000 0.857 1100 E HN 0.557 nan 8.360 nan 0.000 0.505 1101 A N 0.242 123.061 122.820 -0.002 0.000 2.167 1101 A HA 0.382 4.702 4.320 0.000 0.000 0.208 1101 A C 2.096 179.724 177.584 0.073 0.000 1.198 1101 A CA 0.757 52.798 52.037 0.007 0.000 0.863 1101 A CB 0.250 19.209 19.000 -0.068 0.000 0.904 1101 A HN 0.172 nan 8.150 nan 0.000 0.484 1102 A N 0.182 123.032 122.820 0.049 0.000 1.903 1102 A HA -0.036 4.284 4.320 0.000 0.000 0.213 1102 A C 1.920 179.547 177.584 0.072 0.000 1.185 1102 A CA 1.490 53.558 52.037 0.051 0.000 0.628 1102 A CB -0.421 18.589 19.000 0.016 0.000 0.830 1102 A HN 0.562 nan 8.150 nan 0.000 0.446 1103 E N -1.106 119.130 120.200 0.060 0.000 2.110 1103 E HA -0.212 4.138 4.350 0.000 0.000 0.193 1103 E C 1.736 178.404 176.600 0.114 0.000 0.988 1103 E CA 1.311 57.750 56.400 0.065 0.000 0.804 1103 E CB -0.264 29.458 29.700 0.037 0.000 0.745 1103 E HN 0.583 nan 8.360 nan 0.000 0.458 1104 F N 1.524 121.475 119.950 0.002 0.000 2.134 1104 F HA -0.141 4.386 4.527 0.000 0.000 0.299 1104 F C 2.465 178.251 175.800 -0.023 0.000 1.097 1104 F CA 1.799 59.811 58.000 0.020 0.000 1.264 1104 F CB -0.113 38.861 39.000 -0.043 0.000 1.001 1104 F HN -0.054 nan 8.300 nan 0.000 0.479 1105 R N -0.404 120.159 120.500 0.105 0.000 2.081 1105 R HA -0.252 4.088 4.340 0.000 0.000 0.235 1105 R C 2.162 178.423 176.300 -0.065 0.000 1.131 1105 R CA 2.210 58.313 56.100 0.005 0.000 0.960 1105 R CB -1.538 28.814 30.300 0.088 0.000 0.856 1105 R HN 0.521 nan 8.270 nan 0.000 0.436 1106 Y N 0.588 120.808 120.300 -0.134 0.000 2.220 1106 Y HA -0.004 4.546 4.550 0.000 0.000 0.291 1106 Y C 1.694 177.450 175.900 -0.241 0.000 1.129 1106 Y CA 1.719 59.732 58.100 -0.146 0.000 1.161 1106 Y CB 0.052 38.447 38.460 -0.109 0.000 0.997 1106 Y HN 0.020 nan 8.280 nan 0.000 0.522 1107 K N -1.288 118.919 120.400 -0.322 0.000 2.103 1107 K HA -0.108 4.212 4.320 0.000 0.000 0.204 1107 K C 0.849 176.967 176.600 -0.805 0.000 1.052 1107 K CA 1.467 57.367 56.287 -0.646 0.000 0.945 1107 K CB -0.073 31.929 32.500 -0.830 0.000 0.722 1107 K HN 0.352 nan 8.250 nan 0.000 0.443 1108 Y N -1.582 118.426 120.300 -0.486 0.000 2.426 1108 Y HA 0.226 4.776 4.550 0.000 0.000 0.249 1108 Y C 1.319 177.008 175.900 -0.352 0.000 1.103 1108 Y CA 0.148 57.931 58.100 -0.528 0.000 1.256 1108 Y CB 1.296 39.158 38.460 -0.995 0.000 1.208 1108 Y HN 0.195 nan 8.280 nan 0.000 0.519 1109 G N 0.077 108.753 108.800 -0.207 0.000 2.205 1109 G HA2 -0.331 3.629 3.960 0.000 0.000 0.261 1109 G HA3 -0.331 3.629 3.960 0.000 0.000 0.261 1109 G C -0.102 174.862 174.900 0.107 0.000 0.980 1109 G CA 0.543 45.615 45.100 -0.045 0.000 0.632 1109 G HN 0.430 nan 8.290 nan 0.000 0.533 1110 Y N -0.226 120.068 120.300 -0.009 0.000 2.562 1110 Y HA 0.803 5.353 4.550 0.000 0.000 0.343 1110 Y C -0.043 175.961 175.900 0.174 0.000 1.025 1110 Y CA -2.462 55.683 58.100 0.074 0.000 1.082 1110 Y CB 0.662 39.175 38.460 0.089 0.000 1.264 1110 Y HN -0.044 nan 8.280 nan 0.000 0.478 1111 D N 1.725 122.287 120.400 0.270 0.000 2.419 1111 D HA 0.009 4.649 4.640 0.000 0.000 0.236 1111 D C -0.374 176.067 176.300 0.234 0.000 1.165 1111 D CA 0.393 54.511 54.000 0.197 0.000 0.882 1111 D CB 0.621 41.509 40.800 0.146 0.000 1.201 1111 D HN 0.764 nan 8.370 nan 0.000 0.443 1112 M N 3.658 123.334 119.600 0.128 0.000 2.188 1112 M HA 0.201 4.681 4.480 0.000 0.000 0.354 1112 M C -2.251 173.897 176.300 -0.254 0.000 1.342 1112 M CA -1.217 53.940 55.300 -0.238 0.000 1.117 1112 M CB 1.051 33.402 32.600 -0.416 0.000 1.670 1112 M HN 0.066 nan 8.290 nan 0.000 0.466 1113 P HA 0.078 nan 4.420 nan 0.000 0.279 1113 P C 0.318 177.425 177.300 -0.322 0.000 1.239 1113 P CA -0.333 62.641 63.100 -0.210 0.000 0.789 1113 P CB 1.177 32.793 31.700 -0.140 0.000 0.933 1114 C N 3.003 122.152 119.300 -0.253 0.000 2.376 1114 C HA -0.184 4.276 4.460 0.000 0.000 0.275 1114 C C 2.371 177.070 174.990 -0.486 0.000 1.200 1114 C CA 2.072 60.914 59.018 -0.293 0.000 1.756 1114 C CB -1.540 26.128 27.740 -0.120 0.000 2.050 1114 C HN 0.721 nan 8.230 nan 0.000 0.460 1115 D N -0.225 119.784 120.400 -0.652 0.000 2.312 1115 D HA -0.087 4.553 4.640 0.000 0.000 0.211 1115 D C 1.896 177.844 176.300 -0.587 0.000 0.964 1115 D CA 1.340 54.797 54.000 -0.904 0.000 0.877 1115 D CB -0.403 39.731 40.800 -1.111 0.000 0.924 1115 D HN 0.462 nan 8.370 nan 0.000 0.515 1116 V N 0.906 120.513 119.914 -0.511 0.000 2.488 1116 V HA -0.154 3.966 4.120 0.000 0.000 0.246 1116 V C 2.547 178.307 176.094 -0.556 0.000 1.046 1116 V CA 0.700 62.703 62.300 -0.496 0.000 1.053 1116 V CB -0.539 30.977 31.823 -0.511 0.000 0.679 1116 V HN 0.133 nan 8.190 nan 0.000 0.458 1117 L N 1.321 122.178 121.223 -0.611 0.000 2.079 1117 L HA -0.103 4.237 4.340 0.000 0.000 0.210 1117 L C 2.405 178.851 176.870 -0.707 0.000 1.081 1117 L CA 2.371 56.824 54.840 -0.644 0.000 0.752 1117 L CB -0.924 40.703 42.059 -0.720 0.000 0.896 1117 L HN 0.222 nan 8.230 nan 0.000 0.433 1118 A N -0.369 122.016 122.820 -0.724 0.000 1.873 1118 A HA -0.251 4.069 4.320 0.000 0.000 0.215 1118 A C 2.431 179.642 177.584 -0.622 0.000 1.186 1118 A CA 1.788 53.515 52.037 -0.515 0.000 0.616 1118 A CB -0.661 18.249 19.000 -0.149 0.000 0.823 1118 A HN 0.519 nan 8.150 nan 0.000 0.442 1119 K N -0.478 119.354 120.400 -0.947 0.000 2.152 1119 K HA -0.220 4.100 4.320 0.000 0.000 0.206 1119 K C 2.124 178.443 176.600 -0.468 0.000 1.048 1119 K CA 1.831 57.529 56.287 -0.982 0.000 0.933 1119 K CB -0.124 31.918 32.500 -0.763 0.000 0.721 1119 K HN 0.319 nan 8.250 nan 0.000 0.447 1120 R N -0.230 120.037 120.500 -0.388 0.000 2.153 1120 R HA 0.088 4.428 4.340 0.000 0.000 0.218 1120 R C 1.880 178.069 176.300 -0.186 0.000 1.072 1120 R CA 1.088 57.038 56.100 -0.250 0.000 0.990 1120 R CB 0.061 30.222 30.300 -0.232 0.000 0.889 1120 R HN 0.216 nan 8.270 nan 0.000 0.452 1121 M N -0.571 118.922 119.600 -0.179 0.000 2.388 1121 M HA 0.203 4.683 4.480 0.000 0.000 0.265 1121 M C 2.074 178.360 176.300 -0.024 0.000 1.088 1121 M CA 1.181 56.452 55.300 -0.048 0.000 1.134 1121 M CB -0.567 32.080 32.600 0.078 0.000 1.384 1121 M HN 0.288 nan 8.290 nan 0.000 0.447 1122 A N 0.996 123.780 122.820 -0.060 0.000 1.897 1122 A HA -0.126 4.194 4.320 0.000 0.000 0.215 1122 A C 2.000 179.552 177.584 -0.053 0.000 1.181 1122 A CA 1.562 53.596 52.037 -0.004 0.000 0.620 1122 A CB -0.973 18.052 19.000 0.040 0.000 0.821 1122 A HN 0.558 nan 8.150 nan 0.000 0.443 1123 N N -0.416 118.220 118.700 -0.108 0.000 2.061 1123 N HA -0.188 4.553 4.740 0.000 0.000 0.193 1123 N C 1.576 176.970 175.510 -0.194 0.000 1.030 1123 N CA 1.407 54.386 53.050 -0.119 0.000 0.856 1123 N CB -0.227 38.187 38.487 -0.121 0.000 1.023 1123 N HN 0.257 nan 8.380 nan 0.000 0.424 1124 L N 1.149 122.241 121.223 -0.220 0.000 1.970 1124 L HA -0.143 4.197 4.340 0.000 0.000 0.212 1124 L C 2.412 178.844 176.870 -0.730 0.000 1.071 1124 L CA 1.519 56.120 54.840 -0.398 0.000 0.751 1124 L CB -1.177 40.764 42.059 -0.197 0.000 0.889 1124 L HN 0.029 nan 8.230 nan 0.000 0.432 1125 S N -1.254 114.259 115.700 -0.311 0.000 2.440 1125 S HA -0.227 4.243 4.470 0.000 0.000 0.240 1125 S C 1.882 176.388 174.600 -0.157 0.000 1.014 1125 S CA 0.936 59.078 58.200 -0.097 0.000 0.980 1125 S CB -0.184 63.072 63.200 0.093 0.000 0.775 1125 S HN 0.459 nan 8.310 nan 0.000 0.499 1126 Q N 0.673 120.349 119.800 -0.206 0.000 2.096 1126 Q HA -0.022 4.318 4.340 0.000 0.000 0.197 1126 Q C 1.984 177.867 176.000 -0.196 0.000 0.964 1126 Q CA 1.120 56.844 55.803 -0.131 0.000 0.838 1126 Q CB -0.260 28.430 28.738 -0.079 0.000 0.906 1126 Q HN 0.517 nan 8.270 nan 0.000 0.444 1127 I N 0.691 121.052 120.570 -0.348 0.000 2.208 1127 I HA -0.303 3.867 4.170 0.000 0.000 0.245 1127 I C 1.935 177.934 176.117 -0.197 0.000 1.097 1127 I CA 1.173 62.301 61.300 -0.287 0.000 1.363 1127 I CB -0.601 37.199 38.000 -0.333 0.000 1.051 1127 I HN 0.167 nan 8.210 nan 0.000 0.413 1128 Y N -0.187 120.058 120.300 -0.091 0.000 2.315 1128 Y HA -0.191 4.359 4.550 0.000 0.000 0.288 1128 Y C 2.657 178.492 175.900 -0.108 0.000 1.154 1128 Y CA 1.133 59.167 58.100 -0.111 0.000 1.229 1128 Y CB -1.882 36.530 38.460 -0.080 0.000 0.980 1128 Y HN 0.106 nan 8.280 nan 0.000 0.540 1129 T N -0.682 113.885 114.554 0.022 0.000 3.148 1129 T HA -0.064 4.286 4.350 0.000 0.000 0.253 1129 T C 1.578 176.219 174.700 -0.099 0.000 1.134 1129 T CA 0.937 63.018 62.100 -0.030 0.000 1.051 1129 T CB -0.038 68.820 68.868 -0.017 0.000 0.959 1129 T HN 0.482 nan 8.240 nan 0.000 0.525 1130 Q N -0.213 119.529 119.800 -0.097 0.000 2.089 1130 Q HA 0.198 4.538 4.340 0.000 0.000 0.227 1130 Q C -0.021 175.923 176.000 -0.094 0.000 0.774 1130 Q CA -0.226 55.511 55.803 -0.110 0.000 0.960 1130 Q CB 0.808 29.497 28.738 -0.082 0.000 1.179 1130 Q HN 0.186 nan 8.270 nan 0.000 0.460 1131 R N -0.079 120.351 120.500 -0.117 0.000 2.393 1131 R HA 0.527 4.867 4.340 0.000 0.000 0.310 1131 R C 0.457 176.661 176.300 -0.161 0.000 0.968 1131 R CA 0.393 56.392 56.100 -0.168 0.000 0.867 1131 R CB 1.569 31.657 30.300 -0.354 0.000 1.124 1131 R HN 0.169 nan 8.270 nan 0.000 0.450 1132 A N 3.207 126.005 122.820 -0.037 0.000 1.865 1132 A HA -0.248 4.072 4.320 0.000 0.000 0.217 1132 A C 1.711 179.333 177.584 0.063 0.000 1.191 1132 A CA 1.652 53.727 52.037 0.063 0.000 0.623 1132 A CB -0.677 18.430 19.000 0.178 0.000 0.826 1132 A HN 0.874 nan 8.150 nan 0.000 0.444 1133 Y N -0.338 119.996 120.300 0.057 0.000 2.420 1133 Y HA 0.365 4.915 4.550 0.000 0.000 0.292 1133 Y C 0.984 176.912 175.900 0.047 0.000 1.119 1133 Y CA -0.031 58.100 58.100 0.053 0.000 1.229 1133 Y CB -0.724 37.763 38.460 0.045 0.000 1.026 1133 Y HN 0.301 nan 8.280 nan 0.000 0.554 1134 M N 2.271 121.695 119.600 -0.293 0.000 2.318 1134 M HA 0.511 4.991 4.480 0.000 0.000 0.347 1134 M C -0.362 175.888 176.300 -0.083 0.000 1.175 1134 M CA -1.073 54.143 55.300 -0.139 0.000 1.075 1134 M CB 1.651 34.165 32.600 -0.143 0.000 1.614 1134 M HN 0.170 nan 8.290 nan 0.000 0.456 1135 R N 1.004 121.447 120.500 -0.095 0.000 2.540 1135 R HA 0.818 5.158 4.340 0.000 0.000 0.287 1135 R C -3.013 173.177 176.300 -0.183 0.000 0.980 1135 R CA -1.492 54.560 56.100 -0.080 0.000 0.966 1135 R CB 0.072 30.343 30.300 -0.048 0.000 1.106 1135 R HN 0.329 nan 8.270 nan 0.000 0.480 1136 P HA 0.068 nan 4.420 nan 0.000 0.274 1136 P C -0.742 176.457 177.300 -0.169 0.000 1.260 1136 P CA -0.425 62.623 63.100 -0.086 0.000 0.793 1136 P CB 0.476 32.185 31.700 0.016 0.000 1.048 1137 L N -0.319 120.816 121.223 -0.146 0.000 2.331 1137 L HA 0.487 4.827 4.340 0.000 0.000 0.275 1137 L C 1.360 178.178 176.870 -0.087 0.000 1.022 1137 L CA -0.728 54.036 54.840 -0.127 0.000 0.812 1137 L CB 1.221 43.205 42.059 -0.125 0.000 1.257 1137 L HN 0.462 nan 8.230 nan 0.000 0.435 1138 G N 2.231 110.995 108.800 -0.059 0.000 3.401 1138 G HA2 0.396 4.356 3.960 0.000 0.000 0.251 1138 G HA3 0.396 4.356 3.960 0.000 0.000 0.251 1138 G C -0.185 174.691 174.900 -0.041 0.000 0.960 1138 G CA -0.014 45.059 45.100 -0.045 0.000 1.900 1138 G HN 0.359 nan 8.290 nan 0.000 0.645 1139 V N -1.881 117.992 119.914 -0.069 0.000 3.007 1139 V HA 0.708 4.828 4.120 0.000 0.000 0.311 1139 V C -0.644 175.406 176.094 -0.072 0.000 1.120 1139 V CA -1.528 60.745 62.300 -0.044 0.000 0.980 1139 V CB 2.233 34.043 31.823 -0.023 0.000 1.033 1139 V HN 0.095 nan 8.190 nan 0.000 0.429 1140 I N 3.853 124.394 120.570 -0.048 0.000 2.420 1140 I HA 0.421 4.591 4.170 0.000 0.000 0.282 1140 I C -0.710 175.362 176.117 -0.076 0.000 1.019 1140 I CA -0.397 60.877 61.300 -0.043 0.000 1.130 1140 I CB 1.660 39.656 38.000 -0.006 0.000 1.262 1140 I HN 0.501 nan 8.210 nan 0.000 0.454 1141 L N 6.364 127.509 121.223 -0.129 0.000 2.278 1141 L HA 0.358 4.698 4.340 0.000 0.000 0.287 1141 L C 0.073 176.690 176.870 -0.423 0.000 1.072 1141 L CA -0.130 54.501 54.840 -0.348 0.000 0.819 1141 L CB 0.629 42.404 42.059 -0.473 0.000 1.176 1141 L HN 0.505 nan 8.230 nan 0.000 0.435 1142 T N 3.474 117.799 114.554 -0.381 0.000 2.753 1142 T HA 0.468 4.818 4.350 0.000 0.000 0.297 1142 T C -0.381 174.143 174.700 -0.293 0.000 0.981 1142 T CA -0.266 61.695 62.100 -0.232 0.000 0.956 1142 T CB 0.098 68.900 68.868 -0.109 0.000 0.936 1142 T HN 0.062 nan 8.240 nan 0.000 0.463 1143 F N 3.149 123.146 119.950 0.078 0.000 2.408 1143 F HA 0.588 5.115 4.527 0.000 0.000 0.344 1143 F C 0.516 176.350 175.800 0.057 0.000 1.112 1143 F CA -1.027 56.994 58.000 0.034 0.000 1.096 1143 F CB 1.220 40.240 39.000 0.034 0.000 1.129 1143 F HN 0.336 nan 8.300 nan 0.000 0.486 1144 V N 0.248 120.256 119.914 0.157 0.000 3.001 1144 V HA 0.993 5.113 4.120 0.000 0.000 0.314 1144 V C -0.575 175.538 176.094 0.032 0.000 1.099 1144 V CA -0.557 61.810 62.300 0.111 0.000 0.989 1144 V CB 1.584 33.468 31.823 0.102 0.000 1.040 1144 V HN 0.948 nan 8.190 nan 0.000 0.434 1145 S N 1.289 117.035 115.700 0.078 0.000 2.669 1145 S HA 0.602 5.072 4.470 0.000 0.000 0.266 1145 S C -1.088 173.562 174.600 0.083 0.000 1.149 1145 S CA -0.053 58.183 58.200 0.059 0.000 0.842 1145 S CB 1.347 64.554 63.200 0.012 0.000 1.160 1145 S HN 1.751 nan 8.310 nan 0.000 0.487 1146 V N 1.727 121.685 119.914 0.073 0.000 2.592 1146 V HA 0.373 4.493 4.120 0.000 0.000 0.278 1146 V C -0.078 176.047 176.094 0.051 0.000 1.087 1146 V CA -0.259 62.080 62.300 0.066 0.000 1.282 1146 V CB -0.594 31.271 31.823 0.071 0.000 1.543 1146 V HN 0.933 nan 8.190 nan 0.000 0.606 1147 D N 1.522 121.947 120.400 0.042 0.000 2.525 1147 D HA -0.092 4.548 4.640 0.000 0.000 0.235 1147 D C 1.603 177.918 176.300 0.026 0.000 1.137 1147 D CA 0.634 54.649 54.000 0.025 0.000 0.868 1147 D CB 0.989 41.790 40.800 0.002 0.000 1.180 1147 D HN 0.726 nan 8.370 nan 0.000 0.465 1148 E N 2.110 122.327 120.200 0.028 0.000 2.265 1148 E HA -0.226 4.124 4.350 0.000 0.000 0.196 1148 E C 0.974 177.578 176.600 0.006 0.000 0.996 1148 E CA 1.110 57.523 56.400 0.022 0.000 0.832 1148 E CB -0.016 29.702 29.700 0.029 0.000 0.756 1148 E HN 0.658 nan 8.360 nan 0.000 0.491 1149 E N 0.310 120.510 120.200 -0.001 0.000 2.206 1149 E HA 0.113 4.463 4.350 0.000 0.000 0.195 1149 E C 2.030 178.630 176.600 -0.001 0.000 0.935 1149 E CA 0.243 56.637 56.400 -0.011 0.000 0.875 1149 E CB 0.281 29.965 29.700 -0.026 0.000 0.841 1149 E HN 0.273 nan 8.360 nan 0.000 0.477 1150 L N -0.219 121.010 121.223 0.010 0.000 2.513 1150 L HA 0.247 4.587 4.340 0.000 0.000 0.222 1150 L C 1.193 178.079 176.870 0.026 0.000 1.096 1150 L CA 0.375 55.230 54.840 0.026 0.000 0.857 1150 L CB 0.118 42.211 42.059 0.056 0.000 1.026 1150 L HN 0.200 nan 8.230 nan 0.000 0.469 1151 G N 0.135 108.949 108.800 0.023 0.000 2.451 1151 G HA2 -0.169 3.791 3.960 0.000 0.000 0.208 1151 G HA3 -0.169 3.791 3.960 0.000 0.000 0.208 1151 G C -2.792 172.128 174.900 0.034 0.000 1.248 1151 G CA -1.020 44.087 45.100 0.012 0.000 0.989 1151 G HN -0.048 nan 8.290 nan 0.000 0.559 1152 P HA 0.437 nan 4.420 nan 0.000 0.267 1152 P C -0.449 176.906 177.300 0.092 0.000 1.209 1152 P CA 0.469 63.601 63.100 0.053 0.000 0.763 1152 P CB 1.153 32.871 31.700 0.030 0.000 0.816 1153 S N 2.981 118.765 115.700 0.140 0.000 2.513 1153 S HA 0.668 5.139 4.470 0.000 0.000 0.299 1153 S C -0.293 174.459 174.600 0.252 0.000 1.087 1153 S CA -0.529 57.822 58.200 0.251 0.000 1.012 1153 S CB 0.799 64.187 63.200 0.313 0.000 1.044 1153 S HN 0.257 nan 8.310 nan 0.000 0.485 1154 I N 3.148 123.861 120.570 0.238 0.000 2.531 1154 I HA 0.329 4.499 4.170 0.000 0.000 0.283 1154 I C -1.823 174.392 176.117 0.163 0.000 1.083 1154 I CA -0.455 60.974 61.300 0.215 0.000 1.071 1154 I CB 1.263 39.348 38.000 0.141 0.000 1.210 1154 I HN 0.550 nan 8.210 nan 0.000 0.450 1155 Y N 4.751 125.216 120.300 0.275 0.000 2.361 1155 Y HA 0.497 5.047 4.550 0.000 0.000 0.337 1155 Y C -0.123 176.014 175.900 0.395 0.000 0.965 1155 Y CA -0.813 57.497 58.100 0.351 0.000 1.091 1155 Y CB 2.242 40.880 38.460 0.297 0.000 1.182 1155 Y HN 0.351 nan 8.280 nan 0.000 0.450 1156 K N 1.949 122.668 120.400 0.532 0.000 2.292 1156 K HA 0.618 4.938 4.320 0.000 0.000 0.257 1156 K C -0.741 176.101 176.600 0.403 0.000 0.940 1156 K CA -0.607 55.898 56.287 0.363 0.000 0.811 1156 K CB 1.323 33.942 32.500 0.199 0.000 1.120 1156 K HN 0.768 nan 8.250 nan 0.000 0.428 1157 T N -0.207 114.528 114.554 0.300 0.000 2.912 1157 T HA 0.581 4.931 4.350 0.000 0.000 0.288 1157 T C -0.750 174.070 174.700 0.200 0.000 1.030 1157 T CA -0.887 61.390 62.100 0.296 0.000 1.020 1157 T CB 1.541 70.579 68.868 0.283 0.000 1.056 1157 T HN 0.594 nan 8.240 nan 0.000 0.480 1158 D N 0.249 120.775 120.400 0.210 0.000 2.531 1158 D HA 0.489 5.129 4.640 0.000 0.000 0.244 1158 D C -2.472 173.787 176.300 -0.068 0.000 1.090 1158 D CA -2.335 51.697 54.000 0.055 0.000 0.989 1158 D CB 0.715 41.634 40.800 0.198 0.000 1.433 1158 D HN 0.200 nan 8.370 nan 0.000 0.492 1159 P HA -0.029 nan 4.420 nan 0.000 0.226 1159 P C 0.878 178.126 177.300 -0.087 0.000 1.146 1159 P CA 1.502 64.430 63.100 -0.286 0.000 0.773 1159 P CB 0.053 31.415 31.700 -0.563 0.000 0.772 1160 A N -0.964 121.881 122.820 0.041 0.000 2.072 1160 A HA 0.364 4.684 4.320 0.000 0.000 0.216 1160 A C 1.826 179.521 177.584 0.185 0.000 1.156 1160 A CA 1.254 53.436 52.037 0.243 0.000 0.701 1160 A CB -0.984 18.289 19.000 0.455 0.000 0.816 1160 A HN 0.261 nan 8.150 nan 0.000 0.458 1161 G N -2.952 105.959 108.800 0.185 0.000 2.184 1161 G HA2 -0.248 3.712 3.960 0.000 0.000 0.206 1161 G HA3 -0.248 3.712 3.960 0.000 0.000 0.206 1161 G C 0.030 175.076 174.900 0.243 0.000 0.995 1161 G CA 0.111 45.304 45.100 0.155 0.000 0.651 1161 G HN 0.763 nan 8.290 nan 0.000 0.511 1162 Y N 1.284 121.690 120.300 0.177 0.000 2.299 1162 Y HA 0.612 5.162 4.550 0.000 0.000 0.326 1162 Y C 0.097 176.171 175.900 0.290 0.000 1.164 1162 Y CA -0.623 57.597 58.100 0.199 0.000 1.234 1162 Y CB 0.634 39.200 38.460 0.176 0.000 1.219 1162 Y HN 0.614 nan 8.280 nan 0.000 0.497 1163 Y N 4.108 124.104 120.300 -0.507 0.000 2.534 1163 Y HA 0.768 5.318 4.550 0.000 0.000 0.345 1163 Y C -2.196 173.351 175.900 -0.588 0.000 1.031 1163 Y CA -1.362 56.556 58.100 -0.303 0.000 1.022 1163 Y CB 1.206 39.645 38.460 -0.035 0.000 1.292 1163 Y HN 0.672 nan 8.280 nan 0.000 0.459 1164 V N 1.557 121.204 119.914 -0.444 0.000 3.264 1164 V HA 0.810 4.930 4.120 0.000 0.000 0.294 1164 V C -0.738 175.053 176.094 -0.505 0.000 1.429 1164 V CA -0.283 61.651 62.300 -0.609 0.000 1.053 1164 V CB 2.352 33.789 31.823 -0.644 0.000 1.128 1164 V HN 1.371 nan 8.190 nan 0.000 0.452 1165 G N 1.512 109.873 108.800 -0.730 0.000 2.379 1165 G HA2 0.664 4.624 3.960 0.000 0.000 0.327 1165 G HA3 0.664 4.624 3.960 0.000 0.000 0.327 1165 G C -1.737 172.740 174.900 -0.706 0.000 1.145 1165 G CA -0.267 44.225 45.100 -1.015 0.000 0.905 1165 G HN 0.547 nan 8.290 nan 0.000 0.466 1166 Y N 0.863 120.973 120.300 -0.316 0.000 2.446 1166 Y HA 0.326 4.876 4.550 0.000 0.000 0.338 1166 Y C 1.570 177.404 175.900 -0.110 0.000 1.055 1166 Y CA -0.935 57.085 58.100 -0.134 0.000 1.101 1166 Y CB 2.586 41.021 38.460 -0.041 0.000 1.221 1166 Y HN 0.527 nan 8.280 nan 0.000 0.460 1167 K N 1.889 122.319 120.400 0.050 0.000 1.991 1167 K HA 0.031 4.351 4.320 0.000 0.000 0.212 1167 K C 0.330 176.980 176.600 0.084 0.000 1.049 1167 K CA 1.578 57.845 56.287 -0.033 0.000 0.932 1167 K CB -0.031 32.357 32.500 -0.186 0.000 0.717 1167 K HN 0.684 nan 8.250 nan 0.000 0.441 1168 A N -0.221 122.731 122.820 0.219 0.000 2.593 1168 A HA 0.616 4.936 4.320 0.000 0.000 0.290 1168 A C -0.881 176.809 177.584 0.177 0.000 1.126 1168 A CA -0.528 51.654 52.037 0.242 0.000 0.695 1168 A CB 2.210 21.437 19.000 0.379 0.000 1.290 1168 A HN 0.025 nan 8.150 nan 0.000 0.414 1169 T N -1.467 113.119 114.554 0.053 0.000 2.792 1169 T HA 0.757 5.107 4.350 0.000 0.000 0.303 1169 T C -1.405 173.250 174.700 -0.075 0.000 1.310 1169 T CA 0.384 62.419 62.100 -0.109 0.000 1.007 1169 T CB 1.583 70.138 68.868 -0.522 0.000 1.335 1169 T HN 2.252 nan 8.240 nan 0.000 0.504 1170 A N 1.206 123.966 122.820 -0.099 0.000 2.556 1170 A HA 0.918 5.238 4.320 0.000 0.000 0.294 1170 A C -0.897 176.646 177.584 -0.068 0.000 1.091 1170 A CA -0.677 51.326 52.037 -0.057 0.000 0.704 1170 A CB 1.786 20.776 19.000 -0.016 0.000 1.300 1170 A HN 0.968 nan 8.150 nan 0.000 0.406 1171 T N -0.670 113.857 114.554 -0.045 0.000 2.923 1171 T HA 0.865 5.215 4.350 0.000 0.000 0.311 1171 T C 0.126 174.814 174.700 -0.020 0.000 1.183 1171 T CA -0.043 62.038 62.100 -0.031 0.000 1.020 1171 T CB 1.301 70.145 68.868 -0.040 0.000 1.165 1171 T HN 2.676 nan 8.240 nan 0.000 0.482 1172 G N 2.027 110.827 108.800 -0.001 0.000 2.396 1172 G HA2 0.071 4.031 3.960 0.000 0.000 0.254 1172 G HA3 0.071 4.031 3.960 0.000 0.000 0.254 1172 G C -2.608 172.295 174.900 0.006 0.000 1.248 1172 G CA -0.268 44.829 45.100 -0.005 0.000 1.033 1172 G HN 0.622 nan 8.290 nan 0.000 0.502 1173 P HA 0.007 nan 4.420 nan 0.000 0.211 1173 P C 1.221 178.526 177.300 0.009 0.000 1.179 1173 P CA 1.778 64.882 63.100 0.006 0.000 0.910 1173 P CB -0.003 31.697 31.700 -0.000 0.000 0.785 1174 K N 0.208 120.613 120.400 0.008 0.000 2.911 1174 K HA 0.036 4.356 4.320 0.000 0.000 0.239 1174 K C 1.610 178.217 176.600 0.011 0.000 1.090 1174 K CA 0.002 56.295 56.287 0.011 0.000 1.225 1174 K CB -0.972 31.537 32.500 0.014 0.000 1.087 1174 K HN 0.088 nan 8.250 nan 0.000 0.464 1175 Q N 0.498 120.304 119.800 0.010 0.000 2.112 1175 Q HA -0.295 4.045 4.340 0.000 0.000 0.206 1175 Q C 1.401 177.408 176.000 0.012 0.000 0.987 1175 Q CA 1.882 57.690 55.803 0.008 0.000 0.858 1175 Q CB 0.254 28.998 28.738 0.010 0.000 0.905 1175 Q HN 0.393 nan 8.270 nan 0.000 0.420 1176 Q N 0.163 119.971 119.800 0.013 0.000 2.311 1176 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 1176 Q C 1.486 177.495 176.000 0.015 0.000 0.954 1176 Q CA 1.267 57.079 55.803 0.015 0.000 0.885 1176 Q CB 0.245 28.991 28.738 0.012 0.000 0.963 1176 Q HN 0.425 nan 8.270 nan 0.000 0.471 1177 E N -0.399 119.809 120.200 0.013 0.000 2.072 1177 E HA -0.091 4.259 4.350 0.000 0.000 0.190 1177 E C 1.619 178.228 176.600 0.015 0.000 0.982 1177 E CA 1.305 57.712 56.400 0.012 0.000 0.803 1177 E CB 0.004 29.709 29.700 0.008 0.000 0.755 1177 E HN 0.409 nan 8.360 nan 0.000 0.453 1178 I N 0.254 120.834 120.570 0.017 0.000 2.233 1178 I HA -0.227 3.943 4.170 0.000 0.000 0.243 1178 I C 2.215 178.343 176.117 0.019 0.000 1.093 1178 I CA 1.040 62.352 61.300 0.020 0.000 1.380 1178 I CB -0.457 37.556 38.000 0.021 0.000 1.067 1178 I HN 0.105 nan 8.210 nan 0.000 0.413 1179 T N 0.474 115.041 114.554 0.022 0.000 2.684 1179 T HA -0.166 4.184 4.350 0.000 0.000 0.267 1179 T C 1.840 176.561 174.700 0.036 0.000 1.036 1179 T CA 2.180 64.300 62.100 0.033 0.000 1.148 1179 T CB -0.310 68.580 68.868 0.036 0.000 0.863 1179 T HN 0.387 nan 8.240 nan 0.000 0.436 1180 T N 2.230 116.801 114.554 0.029 0.000 2.995 1180 T HA -0.062 4.288 4.350 0.000 0.000 0.269 1180 T C 1.901 176.614 174.700 0.022 0.000 1.091 1180 T CA 0.637 62.753 62.100 0.028 0.000 1.128 1180 T CB -0.258 68.624 68.868 0.023 0.000 0.891 1180 T HN 0.365 nan 8.240 nan 0.000 0.492 1181 N N 1.510 120.220 118.700 0.016 0.000 2.142 1181 N HA -0.029 4.711 4.740 0.000 0.000 0.186 1181 N C 1.796 177.288 175.510 -0.030 0.000 1.023 1181 N CA 1.035 54.094 53.050 0.014 0.000 0.852 1181 N CB -0.264 38.239 38.487 0.026 0.000 0.998 1181 N HN 0.368 nan 8.380 nan 0.000 0.424 1182 L N 1.096 122.286 121.223 -0.055 0.000 2.027 1182 L HA -0.077 4.263 4.340 0.000 0.000 0.206 1182 L C 2.387 179.194 176.870 -0.105 0.000 1.074 1182 L CA 1.112 55.864 54.840 -0.147 0.000 0.745 1182 L CB -0.542 41.494 42.059 -0.039 0.000 0.898 1182 L HN 0.138 nan 8.230 nan 0.000 0.433 1183 E N 0.507 120.723 120.200 0.026 0.000 2.147 1183 E HA -0.253 4.097 4.350 0.000 0.000 0.199 1183 E C 1.349 177.982 176.600 0.055 0.000 1.005 1183 E CA 1.646 58.095 56.400 0.083 0.000 0.810 1183 E CB -0.370 29.377 29.700 0.079 0.000 0.736 1183 E HN 0.601 nan 8.360 nan 0.000 0.460 1184 N N -0.438 118.278 118.700 0.026 0.000 2.434 1184 N HA -0.056 4.684 4.740 0.000 0.000 0.196 1184 N C 1.024 176.557 175.510 0.038 0.000 1.183 1184 N CA 0.004 53.075 53.050 0.034 0.000 0.849 1184 N CB 0.264 38.775 38.487 0.039 0.000 0.992 1184 N HN 0.151 nan 8.380 nan 0.000 0.460 1185 H N -1.057 117.912 119.070 -0.168 0.000 3.233 1185 H HA 0.157 4.713 4.556 0.000 0.000 0.263 1185 H C -0.017 175.148 175.328 -0.272 0.000 1.168 1185 H CA 0.026 55.926 56.048 -0.247 0.000 1.159 1185 H CB 0.527 30.034 29.762 -0.426 0.000 1.593 1185 H HN 0.139 nan 8.280 nan 0.000 0.580 1186 F N 0.276 120.252 119.950 0.044 0.000 2.728 1186 F HA 0.273 4.800 4.527 0.000 0.000 0.314 1186 F C 2.097 177.883 175.800 -0.023 0.000 1.094 1186 F CA -0.142 57.855 58.000 -0.005 0.000 1.217 1186 F CB 0.354 39.374 39.000 0.033 0.000 1.056 1186 F HN -0.004 nan 8.300 nan 0.000 0.577 1187 K N 0.819 121.300 120.400 0.136 0.000 2.228 1187 K HA -0.081 4.239 4.320 0.000 0.000 0.202 1187 K C 2.019 178.634 176.600 0.025 0.000 1.051 1187 K CA 0.962 57.291 56.287 0.069 0.000 0.960 1187 K CB 0.298 32.829 32.500 0.051 0.000 0.743 1187 K HN 0.162 nan 8.250 nan 0.000 0.458 1188 K N -0.126 120.264 120.400 -0.017 0.000 2.276 1188 K HA 0.007 4.327 4.320 0.000 0.000 0.198 1188 K C 1.591 178.137 176.600 -0.089 0.000 1.052 1188 K CA 0.953 57.200 56.287 -0.068 0.000 0.984 1188 K CB 0.305 32.736 32.500 -0.114 0.000 0.836 1188 K HN 0.103 nan 8.250 nan 0.000 0.490 1189 S N 0.120 115.763 115.700 -0.094 0.000 2.556 1189 S HA 0.137 4.607 4.470 0.000 0.000 0.216 1189 S C 0.086 174.674 174.600 -0.019 0.000 0.970 1189 S CA -0.289 57.873 58.200 -0.063 0.000 0.912 1189 S CB -0.016 63.140 63.200 -0.074 0.000 0.790 1189 S HN 0.235 nan 8.310 nan 0.000 0.504 1190 K N 1.345 121.754 120.400 0.014 0.000 3.003 1190 K HA -0.182 4.138 4.320 0.000 0.000 0.257 1190 K C 0.305 176.881 176.600 -0.039 0.000 0.958 1190 K CA 1.156 57.444 56.287 0.002 0.000 0.707 1190 K CB -2.047 30.448 32.500 -0.009 0.000 1.279 1190 K HN 0.835 nan 8.250 nan 0.000 0.479 1191 I N -3.884 116.641 120.570 -0.076 0.000 3.690 1191 I HA 0.365 4.535 4.170 0.000 0.000 0.280 1191 I C 0.447 176.388 176.117 -0.294 0.000 1.145 1191 I CA -0.735 60.456 61.300 -0.181 0.000 1.144 1191 I CB 1.293 39.109 38.000 -0.305 0.000 1.378 1191 I HN -0.105 nan 8.210 nan 0.000 0.478 1192 D N -1.002 119.219 120.400 -0.299 0.000 2.479 1192 D HA 0.196 4.836 4.640 0.000 0.000 0.218 1192 D C -0.052 176.065 176.300 -0.305 0.000 1.177 1192 D CA 0.125 53.938 54.000 -0.311 0.000 0.830 1192 D CB -0.366 40.375 40.800 -0.099 0.000 1.014 1192 D HN 0.908 nan 8.370 nan 0.000 0.503 1193 H N -2.608 116.218 119.070 -0.408 0.000 2.950 1193 H HA 0.541 5.097 4.556 0.000 0.000 0.272 1193 H C -1.375 173.939 175.328 -0.024 0.000 1.495 1193 H CA -1.152 54.763 56.048 -0.222 0.000 1.183 1193 H CB 0.442 30.142 29.762 -0.105 0.000 1.867 1193 H HN -0.228 nan 8.280 nan 0.000 0.597 1194 I N 2.164 122.817 120.570 0.139 0.000 2.337 1194 I HA 0.154 4.324 4.170 0.000 0.000 0.285 1194 I C 0.134 176.299 176.117 0.080 0.000 1.041 1194 I CA -0.263 61.038 61.300 0.002 0.000 1.199 1194 I CB 0.387 38.244 38.000 -0.238 0.000 1.370 1194 I HN 0.698 nan 8.210 nan 0.000 0.470 1195 N N 5.421 124.148 118.700 0.045 0.000 2.744 1195 N HA 0.019 4.759 4.740 0.000 0.000 0.290 1195 N C -0.322 175.231 175.510 0.071 0.000 1.206 1195 N CA 0.304 53.413 53.050 0.099 0.000 1.119 1195 N CB 0.326 38.842 38.487 0.049 0.000 1.449 1195 N HN 0.519 nan 8.380 nan 0.000 0.514 1196 E N 0.553 120.796 120.200 0.071 0.000 2.314 1196 E HA 0.203 4.553 4.350 0.000 0.000 0.272 1196 E C -0.164 176.473 176.600 0.062 0.000 0.884 1196 E CA -0.504 55.929 56.400 0.055 0.000 0.753 1196 E CB 1.440 31.164 29.700 0.040 0.000 1.213 1196 E HN 0.175 nan 8.360 nan 0.000 0.432 1197 E N 0.552 120.781 120.200 0.048 0.000 2.030 1197 E HA 0.036 4.386 4.350 0.000 0.000 0.189 1197 E C 0.076 176.713 176.600 0.062 0.000 0.974 1197 E CA 0.795 57.227 56.400 0.053 0.000 0.807 1197 E CB -0.012 29.712 29.700 0.040 0.000 0.771 1197 E HN 0.463 nan 8.360 nan 0.000 0.451 1198 S N 1.800 117.506 115.700 0.011 0.000 2.549 1198 S HA -0.016 4.454 4.470 0.000 0.000 0.279 1198 S C 1.121 175.695 174.600 -0.044 0.000 1.321 1198 S CA -0.639 57.526 58.200 -0.058 0.000 1.054 1198 S CB 0.271 63.358 63.200 -0.190 0.000 0.899 1198 S HN 0.500 nan 8.310 nan 0.000 0.497 1199 W N 2.525 123.869 121.300 0.073 0.000 2.392 1199 W HA -0.073 4.587 4.660 0.000 0.000 0.279 1199 W C 0.867 177.432 176.519 0.077 0.000 1.225 1199 W CA 0.923 58.313 57.345 0.075 0.000 1.233 1199 W CB -1.221 28.296 29.460 0.095 0.000 1.122 1199 W HN 0.708 nan 8.180 nan 0.000 0.561 1200 E N 1.315 121.045 120.200 -0.783 0.000 2.070 1200 E HA -0.214 4.136 4.350 0.000 0.000 0.197 1200 E C 2.187 178.696 176.600 -0.152 0.000 1.004 1200 E CA 2.211 58.228 56.400 -0.637 0.000 0.805 1200 E CB -0.231 29.002 29.700 -0.780 0.000 0.744 1200 E HN -0.015 nan 8.360 nan 0.000 0.451 1201 K N 0.045 120.385 120.400 -0.101 0.000 2.288 1201 K HA -0.027 4.293 4.320 0.000 0.000 0.201 1201 K C 1.918 178.585 176.600 0.112 0.000 1.048 1201 K CA 0.560 56.857 56.287 0.016 0.000 0.956 1201 K CB 0.099 32.606 32.500 0.013 0.000 0.746 1201 K HN 0.110 nan 8.250 nan 0.000 0.461 1202 V N 0.493 120.479 119.914 0.120 0.000 2.788 1202 V HA -0.107 4.013 4.120 0.000 0.000 0.251 1202 V C 2.297 178.531 176.094 0.233 0.000 1.068 1202 V CA 0.800 63.193 62.300 0.156 0.000 1.090 1202 V CB -0.065 31.843 31.823 0.141 0.000 0.710 1202 V HN -0.074 nan 8.190 nan 0.000 0.467 1203 V N 0.194 120.249 119.914 0.235 0.000 2.379 1203 V HA -0.192 3.928 4.120 0.000 0.000 0.245 1203 V C 2.412 178.617 176.094 0.184 0.000 1.044 1203 V CA 1.808 64.244 62.300 0.227 0.000 1.036 1203 V CB -0.499 31.496 31.823 0.287 0.000 0.664 1203 V HN 0.588 nan 8.190 nan 0.000 0.453 1204 E N -0.248 120.045 120.200 0.155 0.000 2.058 1204 E HA -0.274 4.076 4.350 0.000 0.000 0.194 1204 E C 2.053 178.751 176.600 0.164 0.000 0.997 1204 E CA 1.769 58.243 56.400 0.123 0.000 0.801 1204 E CB -0.301 29.450 29.700 0.086 0.000 0.746 1204 E HN 0.611 nan 8.360 nan 0.000 0.450 1205 F N 1.508 121.498 119.950 0.068 0.000 2.171 1205 F HA -0.158 4.369 4.527 0.000 0.000 0.300 1205 F C 2.134 177.998 175.800 0.106 0.000 1.090 1205 F CA 1.401 59.458 58.000 0.095 0.000 1.293 1205 F CB -0.289 38.769 39.000 0.097 0.000 1.013 1205 F HN -0.061 nan 8.300 nan 0.000 0.486 1206 A N 0.406 123.468 122.820 0.403 0.000 1.968 1206 A HA -0.047 4.273 4.320 0.000 0.000 0.217 1206 A C 2.302 179.935 177.584 0.082 0.000 1.169 1206 A CA 1.619 53.812 52.037 0.258 0.000 0.638 1206 A CB -1.020 18.120 19.000 0.233 0.000 0.812 1206 A HN 0.507 nan 8.150 nan 0.000 0.446 1207 I N -1.012 119.596 120.570 0.062 0.000 2.333 1207 I HA -0.161 4.010 4.170 0.000 0.000 0.246 1207 I C 2.578 178.709 176.117 0.023 0.000 1.106 1207 I CA 1.403 62.720 61.300 0.028 0.000 1.411 1207 I CB -0.596 37.427 38.000 0.038 0.000 1.082 1207 I HN 0.215 nan 8.210 nan 0.000 0.420 1208 T N -0.318 114.204 114.554 -0.053 0.000 2.580 1208 T HA -0.242 4.108 4.350 0.000 0.000 0.265 1208 T C 1.774 176.316 174.700 -0.263 0.000 1.063 1208 T CA 1.454 63.448 62.100 -0.175 0.000 1.170 1208 T CB -0.509 68.187 68.868 -0.287 0.000 0.863 1208 T HN 0.351 nan 8.240 nan 0.000 0.418 1209 H N -0.010 118.834 119.070 -0.377 0.000 2.568 1209 H HA 0.100 4.656 4.556 0.000 0.000 0.281 1209 H C 2.002 177.234 175.328 -0.160 0.000 1.028 1209 H CA 0.680 56.509 56.048 -0.364 0.000 1.199 1209 H CB -0.093 29.293 29.762 -0.626 0.000 1.352 1209 H HN 0.321 nan 8.280 nan 0.000 0.605 1210 M N -0.320 119.287 119.600 0.012 0.000 2.556 1210 M HA -0.005 4.475 4.480 0.000 0.000 0.264 1210 M C 1.983 178.380 176.300 0.161 0.000 1.163 1210 M CA 0.485 55.843 55.300 0.095 0.000 1.186 1210 M CB 0.361 33.026 32.600 0.109 0.000 1.321 1210 M HN 0.089 nan 8.290 nan 0.000 0.485 1211 I N 0.954 121.629 120.570 0.175 0.000 2.118 1211 I HA -0.370 3.800 4.170 0.000 0.000 0.241 1211 I C 1.680 177.765 176.117 -0.053 0.000 1.070 1211 I CA 1.510 62.836 61.300 0.044 0.000 1.327 1211 I CB -0.792 37.211 38.000 0.004 0.000 1.034 1211 I HN 0.278 nan 8.210 nan 0.000 0.405 1212 D N 1.094 121.443 120.400 -0.085 0.000 2.133 1212 D HA -0.201 4.439 4.640 0.000 0.000 0.195 1212 D C 2.120 178.384 176.300 -0.060 0.000 0.997 1212 D CA 1.847 55.783 54.000 -0.107 0.000 0.840 1212 D CB -0.180 40.511 40.800 -0.183 0.000 0.947 1212 D HN 0.418 nan 8.370 nan 0.000 0.452 1213 A N -0.425 122.378 122.820 -0.028 0.000 2.072 1213 A HA 0.090 4.410 4.320 0.000 0.000 0.216 1213 A C 2.131 179.713 177.584 -0.002 0.000 1.156 1213 A CA 0.386 52.419 52.037 -0.006 0.000 0.701 1213 A CB -0.112 18.897 19.000 0.014 0.000 0.816 1213 A HN 0.202 nan 8.150 nan 0.000 0.458 1214 L N -1.748 119.475 121.223 -0.001 0.000 2.556 1214 L HA 0.221 4.561 4.340 0.000 0.000 0.226 1214 L C 1.605 178.436 176.870 -0.066 0.000 1.089 1214 L CA 0.568 55.401 54.840 -0.012 0.000 0.864 1214 L CB -0.053 42.029 42.059 0.038 0.000 1.067 1214 L HN 0.522 nan 8.230 nan 0.000 0.477 1215 G N 1.935 110.683 108.800 -0.088 0.000 2.225 1215 G HA2 -0.284 3.676 3.960 0.000 0.000 0.267 1215 G HA3 -0.284 3.676 3.960 0.000 0.000 0.267 1215 G C 0.284 175.095 174.900 -0.148 0.000 1.024 1215 G CA 0.690 45.728 45.100 -0.103 0.000 0.784 1215 G HN 0.439 nan 8.290 nan 0.000 0.507 1216 T N -3.045 111.363 114.554 -0.243 0.000 2.909 1216 T HA 0.694 5.044 4.350 0.000 0.000 0.299 1216 T C -0.539 173.833 174.700 -0.547 0.000 1.073 1216 T CA -0.979 60.920 62.100 -0.335 0.000 0.999 1216 T CB 2.857 71.523 68.868 -0.337 0.000 1.098 1216 T HN 0.085 nan 8.240 nan 0.000 0.477 1217 E N 0.843 120.790 120.200 -0.422 0.000 2.345 1217 E HA 0.523 4.873 4.350 0.000 0.000 0.259 1217 E C -0.970 175.309 176.600 -0.536 0.000 1.117 1217 E CA -0.353 55.815 56.400 -0.386 0.000 0.913 1217 E CB 0.715 30.314 29.700 -0.168 0.000 1.057 1217 E HN 0.588 nan 8.360 nan 0.000 0.432 1218 F N -0.109 119.831 119.950 -0.016 0.000 2.522 1218 F HA 0.262 4.789 4.527 0.000 0.000 0.324 1218 F C 0.798 176.595 175.800 -0.005 0.000 1.077 1218 F CA -0.732 57.263 58.000 -0.009 0.000 0.944 1218 F CB 1.575 40.571 39.000 -0.007 0.000 1.175 1218 F HN 0.248 nan 8.300 nan 0.000 0.468 1219 S N 0.836 116.657 115.700 0.202 0.000 2.718 1219 S HA 0.346 4.816 4.470 0.000 0.000 0.300 1219 S C 0.754 175.415 174.600 0.102 0.000 1.117 1219 S CA -0.833 57.435 58.200 0.114 0.000 1.002 1219 S CB 1.527 64.770 63.200 0.071 0.000 1.092 1219 S HN 0.773 nan 8.310 nan 0.000 0.542 1220 K N 0.356 120.796 120.400 0.066 0.000 2.442 1220 K HA -0.131 4.189 4.320 0.000 0.000 0.200 1220 K C 0.330 176.954 176.600 0.040 0.000 1.045 1220 K CA 1.606 57.922 56.287 0.049 0.000 0.937 1220 K CB -0.568 31.956 32.500 0.039 0.000 0.757 1220 K HN 0.430 nan 8.250 nan 0.000 0.474 1221 N N 0.642 119.371 118.700 0.050 0.000 2.254 1221 N HA 0.008 4.748 4.740 0.000 0.000 0.190 1221 N C 0.068 175.607 175.510 0.049 0.000 1.107 1221 N CA 0.400 53.475 53.050 0.042 0.000 0.869 1221 N CB 0.639 39.150 38.487 0.040 0.000 0.983 1221 N HN 0.227 nan 8.380 nan 0.000 0.487 1222 D N -0.275 120.169 120.400 0.074 0.000 2.369 1222 D HA 0.174 4.814 4.640 0.000 0.000 0.211 1222 D C -0.003 176.290 176.300 -0.011 0.000 1.077 1222 D CA 0.215 54.274 54.000 0.098 0.000 0.842 1222 D CB 1.327 42.282 40.800 0.258 0.000 0.947 1222 D HN 0.172 nan 8.370 nan 0.000 0.509 1223 L N 0.426 121.612 121.223 -0.061 0.000 2.354 1223 L HA 0.445 4.785 4.340 0.000 0.000 0.264 1223 L C -0.350 176.473 176.870 -0.078 0.000 1.008 1223 L CA -0.713 54.037 54.840 -0.150 0.000 0.819 1223 L CB 3.144 45.072 42.059 -0.220 0.000 1.339 1223 L HN -0.271 nan 8.230 nan 0.000 0.420 1224 E N 1.042 121.191 120.200 -0.086 0.000 2.224 1224 E HA 0.580 4.930 4.350 0.000 0.000 0.265 1224 E C -1.766 174.798 176.600 -0.061 0.000 0.878 1224 E CA -0.544 55.823 56.400 -0.054 0.000 0.759 1224 E CB 2.558 32.237 29.700 -0.036 0.000 1.164 1224 E HN 0.251 nan 8.360 nan 0.000 0.414 1225 V N 2.827 122.708 119.914 -0.054 0.000 2.540 1225 V HA 0.703 4.823 4.120 0.000 0.000 0.302 1225 V C 0.274 176.295 176.094 -0.123 0.000 1.035 1225 V CA -0.608 61.655 62.300 -0.061 0.000 0.873 1225 V CB 1.851 33.659 31.823 -0.024 0.000 0.992 1225 V HN 0.742 nan 8.190 nan 0.000 0.428 1226 G N 2.646 111.365 108.800 -0.135 0.000 2.452 1226 G HA2 0.697 4.657 3.960 0.000 0.000 0.324 1226 G HA3 0.697 4.657 3.960 0.000 0.000 0.324 1226 G C -1.544 173.120 174.900 -0.394 0.000 1.214 1226 G CA -0.577 44.348 45.100 -0.293 0.000 0.947 1226 G HN 0.563 nan 8.290 nan 0.000 0.478 1227 V N 0.304 119.667 119.914 -0.917 0.000 2.841 1227 V HA 0.781 4.901 4.120 0.000 0.000 0.310 1227 V C -0.288 175.255 176.094 -0.919 0.000 1.090 1227 V CA -0.718 61.057 62.300 -0.875 0.000 0.930 1227 V CB 2.009 33.085 31.823 -1.245 0.000 1.014 1227 V HN 1.230 nan 8.190 nan 0.000 0.425 1228 A N 2.800 125.442 122.820 -0.297 0.000 2.332 1228 A HA 0.849 5.169 4.320 0.000 0.000 0.300 1228 A C -0.030 177.541 177.584 -0.022 0.000 1.153 1228 A CA -0.196 51.828 52.037 -0.022 0.000 0.764 1228 A CB 1.277 20.418 19.000 0.235 0.000 1.174 1228 A HN 0.950 nan 8.150 nan 0.000 0.467 1229 T N -0.423 114.146 114.554 0.025 0.000 2.922 1229 T HA 0.625 4.975 4.350 0.000 0.000 0.281 1229 T C 0.083 174.844 174.700 0.103 0.000 1.005 1229 T CA -0.920 61.233 62.100 0.088 0.000 0.982 1229 T CB 0.669 69.613 68.868 0.127 0.000 1.158 1229 T HN 0.756 nan 8.240 nan 0.000 0.566 1230 K N 0.655 121.112 120.400 0.095 0.000 2.448 1230 K HA 0.234 4.554 4.320 0.000 0.000 0.278 1230 K C -0.520 176.133 176.600 0.088 0.000 1.009 1230 K CA -0.133 56.204 56.287 0.083 0.000 0.995 1230 K CB 0.012 32.552 32.500 0.068 0.000 0.917 1230 K HN 0.624 nan 8.250 nan 0.000 0.481 1231 D N -0.213 120.238 120.400 0.086 0.000 2.792 1231 D HA -0.172 4.468 4.640 0.000 0.000 0.192 1231 D C -0.640 175.722 176.300 0.103 0.000 1.007 1231 D CA 1.586 55.636 54.000 0.084 0.000 1.020 1231 D CB -0.557 40.283 40.800 0.066 0.000 1.089 1231 D HN 0.767 nan 8.370 nan 0.000 0.438 1232 K N -0.676 119.806 120.400 0.137 0.000 2.527 1232 K HA 0.512 4.832 4.320 0.000 0.000 0.260 1232 K C -1.792 174.964 176.600 0.261 0.000 0.937 1232 K CA -0.712 55.692 56.287 0.194 0.000 0.826 1232 K CB 1.911 34.522 32.500 0.186 0.000 1.359 1232 K HN -0.072 nan 8.250 nan 0.000 0.434 1233 F N 5.345 125.358 119.950 0.106 0.000 2.518 1233 F HA 0.607 5.134 4.527 0.000 0.000 0.323 1233 F C -1.619 174.220 175.800 0.066 0.000 1.129 1233 F CA -0.610 57.383 58.000 -0.012 0.000 0.920 1233 F CB 0.817 39.795 39.000 -0.037 0.000 1.160 1233 F HN 0.475 nan 8.300 nan 0.000 0.440 1234 F N 1.813 121.280 119.950 -0.805 0.000 2.664 1234 F HA 0.838 5.365 4.527 0.000 0.000 0.317 1234 F C -0.935 174.417 175.800 -0.746 0.000 1.108 1234 F CA -1.020 56.627 58.000 -0.589 0.000 0.957 1234 F CB 1.219 40.004 39.000 -0.359 0.000 1.365 1234 F HN 0.465 nan 8.300 nan 0.000 0.475 1235 T N -0.127 114.279 114.554 -0.247 0.000 2.888 1235 T HA 0.705 5.055 4.350 0.000 0.000 0.284 1235 T C -0.690 173.994 174.700 -0.026 0.000 1.017 1235 T CA -0.823 61.137 62.100 -0.235 0.000 1.022 1235 T CB 1.466 70.246 68.868 -0.147 0.000 1.013 1235 T HN 0.800 nan 8.240 nan 0.000 0.465 1236 L N 3.133 124.333 121.223 -0.037 0.000 2.349 1236 L HA 0.399 4.739 4.340 0.000 0.000 0.275 1236 L C 1.299 178.188 176.870 0.032 0.000 1.115 1236 L CA -0.761 54.111 54.840 0.052 0.000 0.820 1236 L CB 1.114 43.220 42.059 0.079 0.000 1.135 1236 L HN 0.997 nan 8.230 nan 0.000 0.445 1237 S N 1.892 117.620 115.700 0.047 0.000 2.641 1237 S HA 0.337 4.807 4.470 0.000 0.000 0.261 1237 S C 1.248 175.867 174.600 0.030 0.000 1.257 1237 S CA -0.190 58.028 58.200 0.029 0.000 0.983 1237 S CB 1.242 64.460 63.200 0.030 0.000 0.990 1237 S HN 0.701 nan 8.310 nan 0.000 0.572 1238 A N 1.004 123.837 122.820 0.022 0.000 1.881 1238 A HA -0.192 4.128 4.320 0.000 0.000 0.219 1238 A C 2.161 179.764 177.584 0.032 0.000 1.215 1238 A CA 1.975 54.026 52.037 0.023 0.000 0.648 1238 A CB -1.190 17.821 19.000 0.019 0.000 0.832 1238 A HN 0.847 nan 8.150 nan 0.000 0.455 1239 E N -0.276 119.944 120.200 0.034 0.000 2.107 1239 E HA -0.114 4.236 4.350 0.000 0.000 0.191 1239 E C 1.711 178.344 176.600 0.054 0.000 0.982 1239 E CA 1.054 57.478 56.400 0.038 0.000 0.809 1239 E CB -0.729 28.990 29.700 0.032 0.000 0.756 1239 E HN 0.783 nan 8.360 nan 0.000 0.459 1240 N N 0.289 119.031 118.700 0.070 0.000 2.430 1240 N HA -0.096 4.644 4.740 0.000 0.000 0.186 1240 N C 1.700 177.281 175.510 0.118 0.000 1.032 1240 N CA 0.533 53.650 53.050 0.111 0.000 0.893 1240 N CB 0.025 38.601 38.487 0.147 0.000 0.957 1240 N HN 0.147 nan 8.380 nan 0.000 0.442 1241 I N -0.270 120.350 120.570 0.084 0.000 2.429 1241 I HA -0.108 4.062 4.170 0.000 0.000 0.247 1241 I C 2.284 178.436 176.117 0.059 0.000 1.099 1241 I CA 0.503 61.846 61.300 0.072 0.000 1.422 1241 I CB -0.136 37.892 38.000 0.047 0.000 1.112 1241 I HN 0.042 nan 8.210 nan 0.000 0.430 1242 E N 1.805 122.035 120.200 0.049 0.000 2.147 1242 E HA -0.287 4.063 4.350 0.000 0.000 0.199 1242 E C 1.905 178.528 176.600 0.038 0.000 1.005 1242 E CA 1.794 58.219 56.400 0.042 0.000 0.810 1242 E CB -0.048 29.673 29.700 0.035 0.000 0.736 1242 E HN 0.412 nan 8.360 nan 0.000 0.460 1243 E N -0.562 119.662 120.200 0.040 0.000 2.077 1243 E HA -0.214 4.136 4.350 0.000 0.000 0.193 1243 E C 2.277 178.892 176.600 0.026 0.000 0.989 1243 E CA 1.066 57.484 56.400 0.030 0.000 0.800 1243 E CB -0.088 29.631 29.700 0.032 0.000 0.746 1243 E HN 0.046 nan 8.360 nan 0.000 0.452 1244 R N 0.287 120.812 120.500 0.042 0.000 2.120 1244 R HA -0.096 4.244 4.340 0.000 0.000 0.234 1244 R C 2.025 178.348 176.300 0.039 0.000 1.123 1244 R CA 0.711 56.835 56.100 0.041 0.000 0.975 1244 R CB -0.297 30.046 30.300 0.072 0.000 0.866 1244 R HN 0.093 nan 8.270 nan 0.000 0.446 1245 L N -0.726 120.523 121.223 0.043 0.000 2.095 1245 L HA -0.038 4.302 4.340 0.000 0.000 0.204 1245 L C 2.099 178.987 176.870 0.030 0.000 1.080 1245 L CA 1.237 56.104 54.840 0.045 0.000 0.759 1245 L CB -0.784 41.309 42.059 0.056 0.000 0.914 1245 L HN -0.033 nan 8.230 nan 0.000 0.439 1246 V N -0.118 119.810 119.914 0.025 0.000 2.392 1246 V HA -0.310 3.810 4.120 0.000 0.000 0.249 1246 V C 2.667 178.767 176.094 0.010 0.000 1.059 1246 V CA 1.652 63.961 62.300 0.016 0.000 1.051 1246 V CB -0.935 30.896 31.823 0.014 0.000 0.658 1246 V HN 0.499 nan 8.190 nan 0.000 0.455 1247 A N -0.626 122.199 122.820 0.009 0.000 1.968 1247 A HA -0.081 4.239 4.320 0.000 0.000 0.217 1247 A C 2.149 179.736 177.584 0.006 0.000 1.169 1247 A CA 1.385 53.425 52.037 0.003 0.000 0.638 1247 A CB -0.408 18.590 19.000 -0.004 0.000 0.812 1247 A HN 0.509 nan 8.150 nan 0.000 0.446 1248 I N -0.274 120.303 120.570 0.011 0.000 2.202 1248 I HA -0.255 3.915 4.170 0.000 0.000 0.242 1248 I C 2.896 179.012 176.117 -0.002 0.000 1.091 1248 I CA 1.127 62.431 61.300 0.007 0.000 1.368 1248 I CB -0.305 37.702 38.000 0.012 0.000 1.058 1248 I HN 0.351 nan 8.210 nan 0.000 0.410 1249 A N 0.063 122.884 122.820 0.002 0.000 2.067 1249 A HA -0.136 4.184 4.320 0.000 0.000 0.219 1249 A C 1.590 179.171 177.584 -0.005 0.000 1.158 1249 A CA 1.108 53.142 52.037 -0.004 0.000 0.661 1249 A CB -0.453 18.547 19.000 0.000 0.000 0.801 1249 A HN 0.458 nan 8.150 nan 0.000 0.452 1250 E N -0.692 119.506 120.200 -0.002 0.000 2.338 1250 E HA 0.161 4.511 4.350 0.000 0.000 0.231 1250 E C 0.273 176.871 176.600 -0.003 0.000 1.231 1250 E CA -0.156 56.243 56.400 -0.003 0.000 1.490 1250 E CB 0.250 29.949 29.700 -0.001 0.000 1.360 1250 E HN 0.463 nan 8.360 nan 0.000 0.435 1251 Q N -0.374 119.424 119.800 -0.005 0.000 1.773 1251 Q HA -0.000 4.340 4.340 0.000 0.000 0.185 1251 Q C -0.439 175.555 176.000 -0.009 0.000 0.660 1251 Q CA 0.272 56.073 55.803 -0.003 0.000 0.761 1251 Q CB 0.785 29.524 28.738 0.002 0.000 1.213 1251 Q HN 0.260 nan 8.270 nan 0.000 0.399 1252 D N 0.000 120.391 120.400 -0.016 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 -0.026 0.000 0.868 1252 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 1252 D HN 0.000 nan 8.370 nan 0.000 0.683