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 1fyd_1_B DATA FIRST_RESID 1001 DATA SEQUENCE SMQEKIMREL HVKPSIDPKQ EIEDRVNFLK QYVKKTGAKG FVLGISGGQD DATA SEQUENCE STLAGRLAQL AVESIREEGG DAQFIAVRLP HGXXXXEDDA QLALKFIKPD DATA SEQUENCE KSWKFDIKST VSAFSDQYQQ ETGDQLTDFN KGNVKARTRM IAQYAIGGQE DATA SEQUENCE GLLVLGTDHA AEAVTGFFTK YGDGGADLLP LTGLTKRQGR TLLKELGAPE DATA SEQUENCE RLYLXXXXXX XXXXXXXXXX XXXXXISYDE IDDYLEGKEV SAKVSEALEK DATA SEQUENCE RYSMTEHKRQ VPASMFDDWW K 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 1001 S HA 0.000 nan 4.470 nan 0.000 0.327 1001 S C 0.000 174.567 174.600 -0.055 0.000 1.055 1001 S CA 0.000 58.173 58.200 -0.046 0.000 1.107 1001 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 1002 M N 3.007 122.585 119.600 -0.037 0.000 2.254 1002 M HA -0.045 4.435 4.480 0.000 0.000 0.265 1002 M C 2.033 178.279 176.300 -0.089 0.000 1.066 1002 M CA 1.566 56.842 55.300 -0.039 0.000 1.123 1002 M CB -1.278 31.326 32.600 0.008 0.000 1.388 1002 M HN 0.937 nan 8.290 nan 0.000 0.425 1003 Q N 0.558 120.278 119.800 -0.135 0.000 2.002 1003 Q HA -0.240 4.100 4.340 0.000 0.000 0.204 1003 Q C 1.718 177.522 176.000 -0.327 0.000 0.988 1003 Q CA 2.223 57.779 55.803 -0.412 0.000 0.843 1003 Q CB 0.041 28.471 28.738 -0.513 0.000 0.908 1003 Q HN 0.489 nan 8.270 nan 0.000 0.420 1004 E N 0.305 120.376 120.200 -0.214 0.000 2.058 1004 E HA -0.225 4.125 4.350 0.000 0.000 0.194 1004 E C 1.923 178.438 176.600 -0.143 0.000 0.997 1004 E CA 1.466 57.769 56.400 -0.162 0.000 0.801 1004 E CB -0.093 29.539 29.700 -0.113 0.000 0.746 1004 E HN 0.245 nan 8.360 nan 0.000 0.450 1005 K N 0.730 121.055 120.400 -0.125 0.000 2.057 1005 K HA -0.177 4.143 4.320 0.000 0.000 0.207 1005 K C 2.076 178.586 176.600 -0.150 0.000 1.049 1005 K CA 1.276 57.498 56.287 -0.108 0.000 0.931 1005 K CB -0.134 32.321 32.500 -0.076 0.000 0.714 1005 K HN 0.090 nan 8.250 nan 0.000 0.440 1006 I N 0.935 121.372 120.570 -0.222 0.000 2.179 1006 I HA -0.302 3.868 4.170 0.000 0.000 0.242 1006 I C 2.696 178.688 176.117 -0.209 0.000 1.088 1006 I CA 1.260 62.363 61.300 -0.328 0.000 1.357 1006 I CB -0.119 37.630 38.000 -0.418 0.000 1.051 1006 I HN 0.341 nan 8.210 nan 0.000 0.409 1007 M N 0.381 119.867 119.600 -0.189 0.000 2.108 1007 M HA -0.268 4.212 4.480 0.000 0.000 0.261 1007 M C 2.548 178.770 176.300 -0.131 0.000 1.066 1007 M CA 1.735 56.948 55.300 -0.146 0.000 1.107 1007 M CB -0.273 32.231 32.600 -0.159 0.000 1.356 1007 M HN 0.153 nan 8.290 nan 0.000 0.406 1008 R N 0.471 120.890 120.500 -0.137 0.000 2.070 1008 R HA -0.176 4.164 4.340 0.000 0.000 0.233 1008 R C 1.602 177.756 176.300 -0.243 0.000 1.137 1008 R CA 2.129 58.148 56.100 -0.136 0.000 0.945 1008 R CB -0.543 29.697 30.300 -0.101 0.000 0.845 1008 R HN 0.522 nan 8.270 nan 0.000 0.430 1009 E N 0.503 120.573 120.200 -0.216 0.000 2.150 1009 E HA -0.130 4.220 4.350 0.000 0.000 0.193 1009 E C 1.868 178.240 176.600 -0.381 0.000 0.985 1009 E CA 1.044 57.285 56.400 -0.264 0.000 0.814 1009 E CB -0.013 29.652 29.700 -0.059 0.000 0.752 1009 E HN 0.401 nan 8.360 nan 0.000 0.466 1010 L N -0.169 120.923 121.223 -0.219 0.000 2.591 1010 L HA 0.099 4.439 4.340 0.000 0.000 0.228 1010 L C -0.282 176.558 176.870 -0.050 0.000 1.133 1010 L CA 0.092 54.872 54.840 -0.101 0.000 0.880 1010 L CB -0.501 41.563 42.059 0.008 0.000 1.033 1010 L HN 0.248 nan 8.230 nan 0.000 0.450 1011 H N -2.187 116.870 119.070 -0.021 0.000 2.791 1011 H HA -0.119 4.437 4.556 0.000 0.000 0.302 1011 H C -0.194 175.114 175.328 -0.033 0.000 1.198 1011 H CA -0.042 55.985 56.048 -0.035 0.000 1.145 1011 H CB -1.982 27.751 29.762 -0.050 0.000 1.385 1011 H HN 0.077 nan 8.280 nan 0.000 0.409 1012 V N 0.567 120.503 119.914 0.037 0.000 2.509 1012 V HA 0.220 4.340 4.120 0.000 0.000 0.284 1012 V C 0.812 176.907 176.094 0.002 0.000 1.047 1012 V CA -0.347 61.965 62.300 0.020 0.000 0.952 1012 V CB 1.795 33.618 31.823 0.000 0.000 0.988 1012 V HN 0.230 nan 8.190 nan 0.000 0.469 1013 K N 5.667 126.068 120.400 0.002 0.000 2.156 1013 K HA 0.415 4.735 4.320 0.000 0.000 0.254 1013 K C -1.698 174.894 176.600 -0.014 0.000 0.950 1013 K CA -1.740 54.543 56.287 -0.008 0.000 0.849 1013 K CB 1.896 34.393 32.500 -0.006 0.000 1.100 1013 K HN 0.356 nan 8.250 nan 0.000 0.434 1014 P HA -0.126 nan 4.420 nan 0.000 0.221 1014 P C -0.112 177.179 177.300 -0.015 0.000 1.150 1014 P CA 0.980 64.066 63.100 -0.024 0.000 0.800 1014 P CB 0.331 32.013 31.700 -0.030 0.000 0.787 1015 S N -0.336 115.356 115.700 -0.013 0.000 2.540 1015 S HA 0.671 5.141 4.470 0.000 0.000 0.275 1015 S C -0.409 174.184 174.600 -0.011 0.000 1.123 1015 S CA -0.913 57.281 58.200 -0.011 0.000 0.907 1015 S CB 1.537 64.730 63.200 -0.012 0.000 1.081 1015 S HN 0.102 nan 8.310 nan 0.000 0.476 1016 I N -0.904 119.659 120.570 -0.012 0.000 3.067 1016 I HA 0.739 4.909 4.170 0.000 0.000 0.312 1016 I C -1.230 174.878 176.117 -0.015 0.000 1.073 1016 I CA -0.751 60.540 61.300 -0.014 0.000 1.016 1016 I CB 1.966 39.957 38.000 -0.015 0.000 1.227 1016 I HN 0.592 nan 8.210 nan 0.000 0.456 1017 D N 4.144 124.534 120.400 -0.015 0.000 2.460 1017 D HA 0.340 4.980 4.640 0.000 0.000 0.232 1017 D C -1.822 174.467 176.300 -0.018 0.000 1.079 1017 D CA -2.329 51.662 54.000 -0.015 0.000 0.864 1017 D CB 1.745 42.538 40.800 -0.012 0.000 1.048 1017 D HN 0.345 nan 8.370 nan 0.000 0.523 1018 P HA -0.212 nan 4.420 nan 0.000 0.216 1018 P C 1.318 178.604 177.300 -0.022 0.000 1.153 1018 P CA 0.885 63.968 63.100 -0.028 0.000 0.858 1018 P CB 0.551 32.227 31.700 -0.038 0.000 0.789 1019 K N -0.178 120.212 120.400 -0.017 0.000 2.057 1019 K HA -0.170 4.150 4.320 0.000 0.000 0.206 1019 K C 2.284 178.878 176.600 -0.010 0.000 1.050 1019 K CA 1.385 57.665 56.287 -0.012 0.000 0.935 1019 K CB -0.291 32.203 32.500 -0.009 0.000 0.715 1019 K HN -0.023 nan 8.250 nan 0.000 0.439 1020 Q N 1.003 120.797 119.800 -0.010 0.000 2.172 1020 Q HA -0.079 4.261 4.340 0.000 0.000 0.200 1020 Q C 1.675 177.669 176.000 -0.009 0.000 0.964 1020 Q CA 1.361 57.159 55.803 -0.008 0.000 0.855 1020 Q CB 0.096 28.829 28.738 -0.008 0.000 0.918 1020 Q HN 0.211 nan 8.270 nan 0.000 0.444 1021 E N 0.052 120.243 120.200 -0.014 0.000 2.077 1021 E HA -0.152 4.198 4.350 0.000 0.000 0.193 1021 E C 2.061 178.653 176.600 -0.014 0.000 0.989 1021 E CA 1.114 57.504 56.400 -0.017 0.000 0.800 1021 E CB -0.223 29.464 29.700 -0.022 0.000 0.746 1021 E HN 0.470 nan 8.360 nan 0.000 0.452 1022 I N 1.524 122.085 120.570 -0.014 0.000 2.179 1022 I HA -0.265 3.905 4.170 0.000 0.000 0.242 1022 I C 2.410 178.523 176.117 -0.008 0.000 1.088 1022 I CA 1.194 62.486 61.300 -0.014 0.000 1.357 1022 I CB -0.321 37.672 38.000 -0.013 0.000 1.051 1022 I HN 0.059 nan 8.210 nan 0.000 0.409 1023 E N 0.856 121.054 120.200 -0.003 0.000 2.038 1023 E HA -0.237 4.113 4.350 0.000 0.000 0.195 1023 E C 1.769 178.378 176.600 0.015 0.000 1.000 1023 E CA 1.496 57.898 56.400 0.003 0.000 0.803 1023 E CB -0.344 29.358 29.700 0.002 0.000 0.750 1023 E HN 0.513 nan 8.360 nan 0.000 0.448 1024 D N 0.608 121.018 120.400 0.016 0.000 2.123 1024 D HA -0.134 4.506 4.640 0.000 0.000 0.196 1024 D C 2.052 178.393 176.300 0.067 0.000 0.992 1024 D CA 0.987 55.005 54.000 0.031 0.000 0.833 1024 D CB -0.241 40.564 40.800 0.009 0.000 0.954 1024 D HN 0.113 nan 8.370 nan 0.000 0.455 1025 R N 0.183 120.712 120.500 0.048 0.000 2.115 1025 R HA -0.017 4.323 4.340 0.000 0.000 0.226 1025 R C 2.403 178.756 176.300 0.089 0.000 1.100 1025 R CA 0.366 56.518 56.100 0.086 0.000 0.980 1025 R CB -0.131 30.183 30.300 0.023 0.000 0.875 1025 R HN 0.057 nan 8.270 nan 0.000 0.445 1026 V N 1.567 121.497 119.914 0.027 0.000 2.323 1026 V HA -0.213 3.907 4.120 0.000 0.000 0.244 1026 V C 1.749 177.853 176.094 0.016 0.000 1.041 1026 V CA 1.583 63.878 62.300 -0.009 0.000 1.025 1026 V CB -0.442 31.369 31.823 -0.020 0.000 0.656 1026 V HN 0.335 nan 8.190 nan 0.000 0.451 1027 N N 0.008 118.734 118.700 0.043 0.000 2.149 1027 N HA -0.200 4.540 4.740 0.000 0.000 0.188 1027 N C 1.743 177.303 175.510 0.084 0.000 1.019 1027 N CA 1.749 54.830 53.050 0.052 0.000 0.857 1027 N CB -0.484 38.036 38.487 0.055 0.000 0.997 1027 N HN 0.542 nan 8.380 nan 0.000 0.426 1028 F N 2.044 121.998 119.950 0.007 0.000 2.069 1028 F HA -0.102 4.425 4.527 0.000 0.000 0.298 1028 F C 2.122 177.967 175.800 0.076 0.000 1.113 1028 F CA 1.147 59.161 58.000 0.024 0.000 1.214 1028 F CB -0.721 38.265 39.000 -0.022 0.000 0.978 1028 F HN -0.072 nan 8.300 nan 0.000 0.474 1029 L N 0.186 121.196 121.223 -0.356 0.000 2.012 1029 L HA -0.258 4.082 4.340 0.000 0.000 0.210 1029 L C 2.585 179.455 176.870 -0.000 0.000 1.073 1029 L CA 1.866 56.514 54.840 -0.320 0.000 0.748 1029 L CB -0.770 41.143 42.059 -0.243 0.000 0.891 1029 L HN 0.140 nan 8.230 nan 0.000 0.431 1030 K N -0.334 120.068 120.400 0.004 0.000 1.985 1030 K HA -0.266 4.054 4.320 0.000 0.000 0.210 1030 K C 2.153 178.737 176.600 -0.026 0.000 1.047 1030 K CA 1.682 57.975 56.287 0.010 0.000 0.932 1030 K CB -0.253 32.248 32.500 0.002 0.000 0.716 1030 K HN 0.267 nan 8.250 nan 0.000 0.439 1031 Q N -0.036 119.749 119.800 -0.025 0.000 2.096 1031 Q HA -0.251 4.089 4.340 0.000 0.000 0.204 1031 Q C 2.046 178.015 176.000 -0.052 0.000 0.982 1031 Q CA 1.663 57.454 55.803 -0.020 0.000 0.850 1031 Q CB -0.164 28.596 28.738 0.036 0.000 0.901 1031 Q HN 0.355 nan 8.270 nan 0.000 0.422 1032 Y N -0.126 120.056 120.300 -0.196 0.000 2.145 1032 Y HA -0.213 4.337 4.550 0.000 0.000 0.286 1032 Y C 2.126 177.956 175.900 -0.118 0.000 1.145 1032 Y CA 1.558 59.547 58.100 -0.185 0.000 1.148 1032 Y CB -0.381 37.840 38.460 -0.399 0.000 0.981 1032 Y HN 0.028 nan 8.280 nan 0.000 0.507 1033 V N 0.581 120.450 119.914 -0.074 0.000 2.515 1033 V HA -0.264 3.856 4.120 0.000 0.000 0.250 1033 V C 2.044 178.014 176.094 -0.207 0.000 1.058 1033 V CA 2.113 64.307 62.300 -0.176 0.000 1.064 1033 V CB -0.349 31.297 31.823 -0.296 0.000 0.675 1033 V HN 0.428 nan 8.190 nan 0.000 0.461 1034 K N -0.600 119.701 120.400 -0.165 0.000 2.103 1034 K HA -0.146 4.174 4.320 0.000 0.000 0.204 1034 K C 2.222 178.729 176.600 -0.156 0.000 1.052 1034 K CA 1.178 57.383 56.287 -0.137 0.000 0.945 1034 K CB -0.159 32.285 32.500 -0.094 0.000 0.722 1034 K HN 0.261 nan 8.250 nan 0.000 0.443 1035 K N 0.379 120.656 120.400 -0.204 0.000 2.057 1035 K HA -0.092 4.228 4.320 0.000 0.000 0.207 1035 K C 2.169 178.621 176.600 -0.246 0.000 1.049 1035 K CA 1.918 58.074 56.287 -0.217 0.000 0.931 1035 K CB -0.689 31.655 32.500 -0.259 0.000 0.714 1035 K HN 0.331 nan 8.250 nan 0.000 0.440 1036 T N -3.492 110.857 114.554 -0.342 0.000 3.023 1036 T HA 0.107 4.457 4.350 0.000 0.000 0.266 1036 T C 1.469 176.073 174.700 -0.160 0.000 1.093 1036 T CA 0.674 62.617 62.100 -0.261 0.000 1.129 1036 T CB -0.186 68.499 68.868 -0.304 0.000 0.899 1036 T HN 0.299 nan 8.240 nan 0.000 0.491 1037 G N 1.408 110.114 108.800 -0.157 0.000 2.143 1037 G HA2 -0.012 3.948 3.960 0.000 0.000 0.248 1037 G HA3 -0.012 3.948 3.960 0.000 0.000 0.248 1037 G C 0.231 175.060 174.900 -0.118 0.000 0.991 1037 G CA -0.003 45.025 45.100 -0.119 0.000 0.689 1037 G HN 1.144 nan 8.290 nan 0.000 0.522 1038 A N -0.543 122.190 122.820 -0.145 0.000 2.332 1038 A HA 0.725 5.045 4.320 0.000 0.000 0.258 1038 A C 1.304 178.778 177.584 -0.184 0.000 1.087 1038 A CA 0.191 52.141 52.037 -0.145 0.000 0.802 1038 A CB 0.467 19.381 19.000 -0.145 0.000 1.042 1038 A HN 0.103 nan 8.150 nan 0.000 0.489 1039 K N 0.176 120.474 120.400 -0.169 0.000 2.444 1039 K HA 0.241 4.561 4.320 0.000 0.000 0.193 1039 K C 0.830 177.286 176.600 -0.240 0.000 1.024 1039 K CA 0.964 57.147 56.287 -0.173 0.000 1.077 1039 K CB 0.012 32.442 32.500 -0.117 0.000 0.833 1039 K HN 1.070 nan 8.250 nan 0.000 0.517 1040 G N -0.244 108.330 108.800 -0.377 0.000 2.373 1040 G HA2 0.153 4.113 3.960 0.000 0.000 0.250 1040 G HA3 0.153 4.113 3.960 0.000 0.000 0.250 1040 G C -1.504 172.993 174.900 -0.672 0.000 1.304 1040 G CA -0.990 43.775 45.100 -0.558 0.000 0.948 1040 G HN 0.020 nan 8.290 nan 0.000 0.474 1041 F N -1.039 118.925 119.950 0.023 0.000 2.620 1041 F HA 0.796 5.323 4.527 -0.000 0.000 0.320 1041 F C -0.080 175.809 175.800 0.150 0.000 1.069 1041 F CA -1.095 56.937 58.000 0.053 0.000 0.953 1041 F CB 2.591 41.581 39.000 -0.016 0.000 1.322 1041 F HN 0.486 nan 8.300 nan 0.000 0.479 1042 V N 3.347 123.454 119.914 0.321 0.000 2.567 1042 V HA 0.695 4.815 4.120 0.000 0.000 0.298 1042 V C -2.105 174.091 176.094 0.170 0.000 1.047 1042 V CA -0.465 61.925 62.300 0.151 0.000 0.880 1042 V CB 1.707 33.504 31.823 -0.043 0.000 1.009 1042 V HN 0.644 nan 8.190 nan 0.000 0.429 1043 L N 6.370 127.739 121.223 0.244 0.000 2.409 1043 L HA 0.942 5.282 4.340 0.000 0.000 0.272 1043 L C 0.394 177.327 176.870 0.105 0.000 0.980 1043 L CA 0.294 55.247 54.840 0.188 0.000 0.826 1043 L CB 2.002 44.238 42.059 0.295 0.000 1.268 1043 L HN 0.753 nan 8.230 nan 0.000 0.407 1044 G N 5.645 114.491 108.800 0.077 0.000 2.364 1044 G HA2 0.463 4.423 3.960 0.000 0.000 0.267 1044 G HA3 0.463 4.423 3.960 0.000 0.000 0.267 1044 G C -0.510 174.440 174.900 0.084 0.000 1.233 1044 G CA -0.343 44.802 45.100 0.074 0.000 0.885 1044 G HN 0.418 nan 8.290 nan 0.000 0.490 1045 I N 2.479 123.096 120.570 0.079 0.000 2.354 1045 I HA 0.222 4.392 4.170 0.000 0.000 0.292 1045 I C 1.150 177.313 176.117 0.077 0.000 0.989 1045 I CA -0.762 60.588 61.300 0.084 0.000 1.188 1045 I CB 1.504 39.551 38.000 0.079 0.000 1.342 1045 I HN 0.574 nan 8.210 nan 0.000 0.457 1046 S N 2.839 118.583 115.700 0.074 0.000 2.559 1046 S HA 0.296 4.766 4.470 0.000 0.000 0.226 1046 S C 1.243 175.876 174.600 0.055 0.000 1.000 1046 S CA 0.348 58.586 58.200 0.064 0.000 0.948 1046 S CB 0.666 63.902 63.200 0.061 0.000 0.870 1046 S HN 1.041 nan 8.310 nan 0.000 0.497 1047 G N 0.917 109.754 108.800 0.062 0.000 2.268 1047 G HA2 -0.150 3.810 3.960 0.000 0.000 0.240 1047 G HA3 -0.150 3.810 3.960 0.000 0.000 0.240 1047 G C 0.623 175.550 174.900 0.045 0.000 1.010 1047 G CA -0.085 45.046 45.100 0.052 0.000 0.618 1047 G HN 1.187 nan 8.290 nan 0.000 0.516 1048 G N -0.388 108.439 108.800 0.045 0.000 2.614 1048 G HA2 0.406 4.366 3.960 0.000 0.000 0.239 1048 G HA3 0.406 4.366 3.960 0.000 0.000 0.239 1048 G C 0.808 175.737 174.900 0.049 0.000 1.240 1048 G CA 0.963 46.086 45.100 0.038 0.000 0.842 1048 G HN 0.622 nan 8.290 nan 0.000 0.584 1049 Q N -0.190 119.632 119.800 0.038 0.000 2.077 1049 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 1049 Q C 1.673 177.694 176.000 0.034 0.000 0.989 1049 Q CA 2.233 58.062 55.803 0.043 0.000 0.853 1049 Q CB -0.065 28.692 28.738 0.031 0.000 0.907 1049 Q HN 0.664 nan 8.270 nan 0.000 0.418 1050 D N -0.207 120.206 120.400 0.021 0.000 2.097 1050 D HA -0.131 4.509 4.640 0.000 0.000 0.195 1050 D C 2.131 178.451 176.300 0.034 0.000 0.989 1050 D CA 1.736 55.739 54.000 0.005 0.000 0.827 1050 D CB -0.358 40.472 40.800 0.049 0.000 0.966 1050 D HN 0.399 nan 8.370 nan 0.000 0.456 1051 S N -0.368 115.368 115.700 0.059 0.000 2.428 1051 S HA -0.085 4.385 4.470 0.000 0.000 0.230 1051 S C 1.989 176.646 174.600 0.094 0.000 1.014 1051 S CA 1.123 59.365 58.200 0.071 0.000 0.957 1051 S CB -0.524 62.725 63.200 0.083 0.000 0.784 1051 S HN 0.105 nan 8.310 nan 0.000 0.499 1052 T N 2.866 117.486 114.554 0.110 0.000 2.737 1052 T HA 0.062 4.412 4.350 0.000 0.000 0.265 1052 T C 1.659 176.468 174.700 0.180 0.000 1.038 1052 T CA 1.246 63.453 62.100 0.178 0.000 1.144 1052 T CB -0.549 68.436 68.868 0.195 0.000 0.866 1052 T HN 0.273 nan 8.240 nan 0.000 0.434 1053 L N 1.708 122.999 121.223 0.114 0.000 1.994 1053 L HA 0.071 4.412 4.340 0.000 0.000 0.208 1053 L C 2.621 179.492 176.870 0.002 0.000 1.071 1053 L CA 2.017 56.899 54.840 0.071 0.000 0.745 1053 L CB -1.244 40.821 42.059 0.009 0.000 0.892 1053 L HN 0.235 nan 8.230 nan 0.000 0.431 1054 A N -0.789 122.015 122.820 -0.027 0.000 1.933 1054 A HA -0.041 4.279 4.320 0.000 0.000 0.218 1054 A C 2.314 179.789 177.584 -0.181 0.000 1.175 1054 A CA 1.480 53.453 52.037 -0.105 0.000 0.628 1054 A CB -1.469 17.478 19.000 -0.088 0.000 0.814 1054 A HN 0.544 nan 8.150 nan 0.000 0.444 1055 G N -0.557 108.207 108.800 -0.059 0.000 2.404 1055 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 1055 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 1055 G C 1.708 176.530 174.900 -0.129 0.000 1.174 1055 G CA 1.139 46.227 45.100 -0.020 0.000 0.780 1055 G HN 0.482 nan 8.290 nan 0.000 0.537 1056 R N 0.418 120.867 120.500 -0.086 0.000 2.081 1056 R HA 0.123 4.463 4.340 0.000 0.000 0.235 1056 R C 2.559 178.745 176.300 -0.189 0.000 1.131 1056 R CA 1.017 57.011 56.100 -0.178 0.000 0.960 1056 R CB -0.822 29.350 30.300 -0.214 0.000 0.856 1056 R HN 0.412 nan 8.270 nan 0.000 0.436 1057 L N -0.393 120.720 121.223 -0.184 0.000 2.083 1057 L HA -0.084 4.256 4.340 0.000 0.000 0.209 1057 L C 2.447 179.132 176.870 -0.309 0.000 1.083 1057 L CA 1.378 56.099 54.840 -0.199 0.000 0.752 1057 L CB -0.605 41.353 42.059 -0.168 0.000 0.899 1057 L HN 0.276 nan 8.230 nan 0.000 0.433 1058 A N -0.526 121.978 122.820 -0.526 0.000 1.873 1058 A HA -0.258 4.063 4.320 0.000 0.000 0.215 1058 A C 2.231 179.514 177.584 -0.502 0.000 1.186 1058 A CA 1.667 53.233 52.037 -0.785 0.000 0.616 1058 A CB -0.504 17.586 19.000 -1.516 0.000 0.823 1058 A HN 0.359 nan 8.150 nan 0.000 0.442 1059 Q N 0.107 119.652 119.800 -0.424 0.000 2.084 1059 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 1059 Q C 1.845 177.811 176.000 -0.056 0.000 0.978 1059 Q CA 1.756 57.520 55.803 -0.066 0.000 0.844 1059 Q CB -0.574 28.196 28.738 0.053 0.000 0.898 1059 Q HN 0.655 nan 8.270 nan 0.000 0.426 1060 L N -0.501 120.662 121.223 -0.099 0.000 2.141 1060 L HA -0.111 4.229 4.340 0.000 0.000 0.209 1060 L C 2.277 179.123 176.870 -0.040 0.000 1.094 1060 L CA 0.946 55.747 54.840 -0.065 0.000 0.763 1060 L CB -0.616 41.398 42.059 -0.075 0.000 0.908 1060 L HN 0.271 nan 8.230 nan 0.000 0.437 1061 A N -0.626 122.168 122.820 -0.044 0.000 1.897 1061 A HA -0.106 4.214 4.320 0.000 0.000 0.215 1061 A C 2.350 179.961 177.584 0.045 0.000 1.181 1061 A CA 1.252 53.296 52.037 0.012 0.000 0.620 1061 A CB -0.657 18.370 19.000 0.045 0.000 0.821 1061 A HN 0.147 nan 8.150 nan 0.000 0.443 1062 V N 0.275 120.228 119.914 0.064 0.000 2.295 1062 V HA -0.275 3.845 4.120 0.000 0.000 0.246 1062 V C 2.464 178.567 176.094 0.015 0.000 1.049 1062 V CA 2.436 64.765 62.300 0.049 0.000 1.024 1062 V CB -0.706 31.177 31.823 0.101 0.000 0.648 1062 V HN 0.665 nan 8.190 nan 0.000 0.447 1063 E N -0.441 119.766 120.200 0.013 0.000 2.051 1063 E HA -0.213 4.137 4.350 0.000 0.000 0.192 1063 E C 2.397 178.994 176.600 -0.005 0.000 0.991 1063 E CA 1.498 57.900 56.400 0.002 0.000 0.799 1063 E CB -0.320 29.379 29.700 -0.002 0.000 0.748 1063 E HN 0.508 nan 8.360 nan 0.000 0.449 1064 S N 0.673 116.369 115.700 -0.006 0.000 2.370 1064 S HA -0.173 4.297 4.470 0.000 0.000 0.226 1064 S C 2.006 176.600 174.600 -0.011 0.000 1.033 1064 S CA 1.019 59.214 58.200 -0.008 0.000 1.011 1064 S CB -0.240 62.956 63.200 -0.007 0.000 0.852 1064 S HN 0.186 nan 8.310 nan 0.000 0.457 1065 I N 0.892 121.454 120.570 -0.013 0.000 2.286 1065 I HA -0.156 4.014 4.170 0.000 0.000 0.248 1065 I C 2.774 178.876 176.117 -0.026 0.000 1.115 1065 I CA 1.147 62.432 61.300 -0.025 0.000 1.392 1065 I CB -0.296 37.680 38.000 -0.039 0.000 1.065 1065 I HN 0.262 nan 8.210 nan 0.000 0.418 1066 R N 0.411 120.898 120.500 -0.022 0.000 2.115 1066 R HA -0.159 4.181 4.340 0.000 0.000 0.226 1066 R C 2.174 178.465 176.300 -0.016 0.000 1.100 1066 R CA 1.082 57.170 56.100 -0.020 0.000 0.980 1066 R CB -0.299 29.992 30.300 -0.016 0.000 0.875 1066 R HN 0.441 nan 8.270 nan 0.000 0.445 1067 E N 1.647 121.839 120.200 -0.013 0.000 2.274 1067 E HA -0.173 4.177 4.350 0.000 0.000 0.194 1067 E C 0.735 177.328 176.600 -0.012 0.000 0.996 1067 E CA 1.025 57.418 56.400 -0.011 0.000 0.840 1067 E CB 0.190 29.885 29.700 -0.008 0.000 0.772 1067 E HN 0.387 nan 8.360 nan 0.000 0.491 1068 E N -0.592 119.599 120.200 -0.014 0.000 2.502 1068 E HA 0.064 4.414 4.350 0.000 0.000 0.194 1068 E C 0.830 177.419 176.600 -0.017 0.000 1.062 1068 E CA 0.351 56.742 56.400 -0.015 0.000 0.867 1068 E CB 0.247 29.937 29.700 -0.017 0.000 0.888 1068 E HN 0.508 nan 8.360 nan 0.000 0.510 1069 G N 0.651 109.440 108.800 -0.018 0.000 2.175 1069 G HA2 -0.236 3.724 3.960 0.000 0.000 0.244 1069 G HA3 -0.236 3.724 3.960 0.000 0.000 0.244 1069 G C 0.537 175.423 174.900 -0.025 0.000 0.982 1069 G CA -0.206 44.882 45.100 -0.019 0.000 0.641 1069 G HN 0.497 nan 8.290 nan 0.000 0.527 1070 G N -0.600 108.182 108.800 -0.030 0.000 2.510 1070 G HA2 0.525 4.485 3.960 0.000 0.000 0.280 1070 G HA3 0.525 4.485 3.960 0.000 0.000 0.280 1070 G C -0.772 174.102 174.900 -0.042 0.000 1.386 1070 G CA 0.433 45.509 45.100 -0.039 0.000 1.047 1070 G HN 0.485 nan 8.290 nan 0.000 0.527 1071 D N -1.295 119.072 120.400 -0.055 0.000 2.593 1071 D HA 0.614 5.254 4.640 0.000 0.000 0.251 1071 D C -0.343 175.907 176.300 -0.084 0.000 1.140 1071 D CA -0.110 53.855 54.000 -0.059 0.000 0.855 1071 D CB 1.527 42.295 40.800 -0.053 0.000 1.267 1071 D HN 0.609 nan 8.370 nan 0.000 0.532 1072 A N 3.294 126.065 122.820 -0.082 0.000 2.604 1072 A HA 0.717 5.037 4.320 0.000 0.000 0.295 1072 A C -1.533 176.005 177.584 -0.077 0.000 1.067 1072 A CA -0.884 51.082 52.037 -0.117 0.000 0.683 1072 A CB 1.636 20.548 19.000 -0.147 0.000 1.281 1072 A HN 0.574 nan 8.150 nan 0.000 0.407 1073 Q N 0.179 119.928 119.800 -0.086 0.000 2.416 1073 Q HA 0.805 5.145 4.340 0.000 0.000 0.281 1073 Q C -1.729 174.310 176.000 0.066 0.000 1.067 1073 Q CA -0.737 55.052 55.803 -0.024 0.000 0.809 1073 Q CB 2.289 30.989 28.738 -0.064 0.000 1.418 1073 Q HN 0.831 nan 8.270 nan 0.000 0.411 1074 F N 2.579 122.486 119.950 -0.072 0.000 2.477 1074 F HA 0.587 5.114 4.527 0.000 0.000 0.335 1074 F C -1.554 174.172 175.800 -0.123 0.000 1.130 1074 F CA -1.803 56.177 58.000 -0.032 0.000 0.948 1074 F CB 1.152 40.170 39.000 0.031 0.000 1.154 1074 F HN 0.600 nan 8.300 nan 0.000 0.439 1075 I N 6.382 126.673 120.570 -0.466 0.000 2.354 1075 I HA 0.453 4.623 4.170 0.000 0.000 0.286 1075 I C -0.110 175.486 176.117 -0.868 0.000 1.007 1075 I CA -0.844 60.022 61.300 -0.724 0.000 1.167 1075 I CB 1.281 38.831 38.000 -0.750 0.000 1.320 1075 I HN 0.733 nan 8.210 nan 0.000 0.458 1076 A N 7.156 129.428 122.820 -0.912 0.000 2.301 1076 A HA 0.699 5.019 4.320 0.000 0.000 0.298 1076 A C -0.339 177.111 177.584 -0.223 0.000 1.185 1076 A CA -0.361 51.319 52.037 -0.595 0.000 0.830 1076 A CB 0.748 19.459 19.000 -0.482 0.000 1.112 1076 A HN 0.494 nan 8.150 nan 0.000 0.508 1077 V N 3.443 123.316 119.914 -0.069 0.000 2.487 1077 V HA 0.446 4.566 4.120 0.000 0.000 0.298 1077 V C 0.116 176.265 176.094 0.090 0.000 1.028 1077 V CA -0.778 61.564 62.300 0.070 0.000 0.860 1077 V CB 1.500 33.389 31.823 0.109 0.000 0.991 1077 V HN 0.949 nan 8.190 nan 0.000 0.427 1078 R N 3.897 124.465 120.500 0.113 0.000 2.349 1078 R HA 0.638 4.978 4.340 0.000 0.000 0.299 1078 R C -0.911 175.467 176.300 0.131 0.000 1.027 1078 R CA -0.517 55.644 56.100 0.101 0.000 0.958 1078 R CB 1.274 31.623 30.300 0.082 0.000 1.047 1078 R HN 0.629 nan 8.270 nan 0.000 0.468 1079 L N 5.099 126.398 121.223 0.127 0.000 2.679 1079 L HA 0.321 4.661 4.340 0.000 0.000 0.238 1079 L C -1.986 174.967 176.870 0.138 0.000 1.330 1079 L CA -1.665 53.271 54.840 0.160 0.000 0.935 1079 L CB 0.875 43.029 42.059 0.159 0.000 1.243 1079 L HN 0.352 nan 8.230 nan 0.000 0.484 1080 P HA 0.030 nan 4.420 nan 0.000 0.274 1080 P C -0.976 176.394 177.300 0.116 0.000 1.256 1080 P CA -0.148 63.013 63.100 0.101 0.000 0.795 1080 P CB 1.018 32.755 31.700 0.062 0.000 1.038 1081 H N -0.435 118.657 119.070 0.036 0.000 2.697 1081 H HA 0.503 5.060 4.556 0.000 0.000 0.270 1081 H C 0.492 175.828 175.328 0.014 0.000 1.188 1081 H CA 0.584 56.650 56.048 0.031 0.000 1.322 1081 H CB -0.673 29.107 29.762 0.031 0.000 1.405 1081 H HN 0.874 nan 8.280 nan 0.000 0.502 1088 D N 1.121 121.531 120.400 0.017 0.000 2.117 1088 D HA -0.149 4.491 4.640 0.000 0.000 0.197 1088 D C 0.944 177.254 176.300 0.016 0.000 0.987 1088 D CA 1.225 55.233 54.000 0.014 0.000 0.829 1088 D CB 0.096 40.900 40.800 0.006 0.000 0.961 1088 D HN 0.326 nan 8.370 nan 0.000 0.460 1089 D N 0.758 121.166 120.400 0.014 0.000 2.149 1089 D HA -0.050 4.591 4.640 0.000 0.000 0.201 1089 D C 2.078 178.399 176.300 0.035 0.000 0.972 1089 D CA 0.591 54.601 54.000 0.016 0.000 0.835 1089 D CB 0.162 40.966 40.800 0.007 0.000 0.966 1089 D HN 0.068 nan 8.370 nan 0.000 0.476 1090 A N 1.115 123.959 122.820 0.040 0.000 1.933 1090 A HA -0.190 4.130 4.320 0.000 0.000 0.218 1090 A C 2.148 179.765 177.584 0.056 0.000 1.175 1090 A CA 1.178 53.246 52.037 0.052 0.000 0.628 1090 A CB -0.277 18.753 19.000 0.050 0.000 0.814 1090 A HN 0.088 nan 8.150 nan 0.000 0.444 1091 Q N -0.620 119.208 119.800 0.046 0.000 2.123 1091 Q HA -0.025 4.315 4.340 0.000 0.000 0.199 1091 Q C 2.137 178.171 176.000 0.056 0.000 0.966 1091 Q CA 0.807 56.638 55.803 0.046 0.000 0.845 1091 Q CB -0.449 28.309 28.738 0.034 0.000 0.907 1091 Q HN 0.691 nan 8.270 nan 0.000 0.439 1092 L N 0.166 121.420 121.223 0.052 0.000 2.056 1092 L HA -0.112 4.228 4.340 0.000 0.000 0.207 1092 L C 2.031 178.965 176.870 0.106 0.000 1.078 1092 L CA 1.404 56.280 54.840 0.060 0.000 0.749 1092 L CB -0.438 41.639 42.059 0.031 0.000 0.901 1092 L HN 0.118 nan 8.230 nan 0.000 0.433 1093 A N -0.196 122.692 122.820 0.114 0.000 1.969 1093 A HA -0.147 4.173 4.320 0.000 0.000 0.218 1093 A C 2.141 179.837 177.584 0.186 0.000 1.169 1093 A CA 0.975 53.123 52.037 0.185 0.000 0.635 1093 A CB -0.500 18.592 19.000 0.154 0.000 0.810 1093 A HN 0.477 nan 8.150 nan 0.000 0.445 1094 L N -0.837 120.456 121.223 0.117 0.000 2.131 1094 L HA -0.169 4.171 4.340 0.000 0.000 0.210 1094 L C 2.432 179.350 176.870 0.080 0.000 1.092 1094 L CA 1.396 56.285 54.840 0.081 0.000 0.759 1094 L CB -0.350 41.741 42.059 0.053 0.000 0.903 1094 L HN 0.372 nan 8.230 nan 0.000 0.435 1095 K N -0.847 119.616 120.400 0.104 0.000 2.228 1095 K HA -0.126 4.195 4.320 0.000 0.000 0.202 1095 K C 1.977 178.669 176.600 0.153 0.000 1.051 1095 K CA 0.959 57.308 56.287 0.103 0.000 0.960 1095 K CB -0.026 32.531 32.500 0.096 0.000 0.743 1095 K HN 0.121 nan 8.250 nan 0.000 0.458 1096 F N 1.668 121.643 119.950 0.041 0.000 2.149 1096 F HA -0.013 4.514 4.527 -0.000 0.000 0.294 1096 F C 1.741 177.574 175.800 0.054 0.000 1.095 1096 F CA 0.957 58.985 58.000 0.047 0.000 1.276 1096 F CB -0.254 38.778 39.000 0.053 0.000 1.023 1096 F HN -0.185 nan 8.300 nan 0.000 0.480 1097 I N 0.456 120.904 120.570 -0.204 0.000 2.179 1097 I HA -0.256 3.914 4.170 0.000 0.000 0.242 1097 I C 0.803 176.839 176.117 -0.134 0.000 1.088 1097 I CA 1.399 62.540 61.300 -0.264 0.000 1.357 1097 I CB -0.545 37.461 38.000 0.010 0.000 1.051 1097 I HN 0.049 nan 8.210 nan 0.000 0.409 1098 K N 0.216 120.591 120.400 -0.042 0.000 3.585 1098 K HA -0.129 4.192 4.320 0.000 0.000 0.275 1098 K C -2.316 174.289 176.600 0.008 0.000 1.026 1098 K CA -0.210 56.067 56.287 -0.017 0.000 0.800 1098 K CB -1.581 30.899 32.500 -0.033 0.000 1.401 1098 K HN 0.299 nan 8.250 nan 0.000 0.453 1099 P HA 0.057 nan 4.420 nan 0.000 0.274 1099 P C 0.256 177.528 177.300 -0.046 0.000 1.256 1099 P CA -0.156 62.934 63.100 -0.017 0.000 0.795 1099 P CB 0.643 32.169 31.700 -0.291 0.000 1.038 1100 D N -0.074 120.301 120.400 -0.042 0.000 2.097 1100 D HA -0.065 4.575 4.640 0.000 0.000 0.195 1100 D C 0.388 176.643 176.300 -0.076 0.000 0.989 1100 D CA 1.758 55.734 54.000 -0.040 0.000 0.827 1100 D CB 0.157 40.940 40.800 -0.029 0.000 0.966 1100 D HN 0.440 nan 8.370 nan 0.000 0.456 1101 K N -0.233 120.064 120.400 -0.173 0.000 2.427 1101 K HA 0.488 4.808 4.320 0.000 0.000 0.252 1101 K C -1.101 175.378 176.600 -0.201 0.000 0.931 1101 K CA -0.469 55.725 56.287 -0.156 0.000 0.793 1101 K CB 2.685 35.015 32.500 -0.283 0.000 1.211 1101 K HN -0.263 nan 8.250 nan 0.000 0.426 1102 S N 1.881 117.595 115.700 0.022 0.000 2.669 1102 S HA 0.366 4.836 4.470 0.000 0.000 0.315 1102 S C -1.091 173.719 174.600 0.349 0.000 1.106 1102 S CA -0.838 57.404 58.200 0.068 0.000 1.107 1102 S CB 0.266 63.492 63.200 0.043 0.000 0.990 1102 S HN 0.369 nan 8.310 nan 0.000 0.471 1103 W N 2.221 123.484 121.300 -0.062 0.000 2.568 1103 W HA 0.672 5.332 4.660 -0.000 0.000 0.396 1103 W C 0.303 176.827 176.519 0.008 0.000 1.554 1103 W CA -1.264 56.070 57.345 -0.019 0.000 1.605 1103 W CB 0.505 29.958 29.460 -0.012 0.000 1.543 1103 W HN 0.300 nan 8.180 nan 0.000 0.692 1104 K N 1.338 121.884 120.400 0.243 0.000 2.561 1104 K HA 0.309 4.629 4.320 0.000 0.000 0.254 1104 K C -2.260 174.447 176.600 0.178 0.000 0.942 1104 K CA -0.602 55.781 56.287 0.160 0.000 0.818 1104 K CB 1.567 34.105 32.500 0.063 0.000 1.306 1104 K HN 0.360 nan 8.250 nan 0.000 0.435 1105 F N 4.549 124.530 119.950 0.052 0.000 2.716 1105 F HA 0.213 4.740 4.527 0.000 0.000 0.354 1105 F C -0.514 175.300 175.800 0.023 0.000 1.168 1105 F CA -0.797 57.222 58.000 0.031 0.000 1.045 1105 F CB 0.905 39.942 39.000 0.062 0.000 1.311 1105 F HN 0.459 nan 8.300 nan 0.000 0.477 1106 D N 6.671 126.947 120.400 -0.206 0.000 2.382 1106 D HA 0.008 4.648 4.640 0.000 0.000 0.259 1106 D C 1.417 177.617 176.300 -0.166 0.000 1.224 1106 D CA 0.172 54.084 54.000 -0.147 0.000 0.894 1106 D CB 0.809 41.488 40.800 -0.201 0.000 1.127 1106 D HN 0.767 nan 8.370 nan 0.000 0.487 1107 I N 1.629 122.238 120.570 0.065 0.000 3.111 1107 I HA -0.059 4.111 4.170 0.000 0.000 0.272 1107 I C 2.064 178.172 176.117 -0.015 0.000 1.268 1107 I CA -0.105 61.287 61.300 0.154 0.000 1.467 1107 I CB -0.004 38.142 38.000 0.244 0.000 1.087 1107 I HN 0.216 nan 8.210 nan 0.000 0.467 1108 K N 2.257 122.496 120.400 -0.269 0.000 2.030 1108 K HA -0.288 4.032 4.320 0.000 0.000 0.222 1108 K C 2.326 178.816 176.600 -0.183 0.000 1.056 1108 K CA 3.030 59.010 56.287 -0.513 0.000 0.957 1108 K CB -0.318 31.854 32.500 -0.546 0.000 0.727 1108 K HN 0.636 nan 8.250 nan 0.000 0.452 1109 S N -0.666 114.962 115.700 -0.121 0.000 2.442 1109 S HA -0.090 4.380 4.470 0.000 0.000 0.236 1109 S C 1.853 176.473 174.600 0.033 0.000 1.007 1109 S CA 1.667 59.842 58.200 -0.042 0.000 0.965 1109 S CB -0.316 62.847 63.200 -0.061 0.000 0.773 1109 S HN 0.316 nan 8.310 nan 0.000 0.504 1110 T N 1.948 116.543 114.554 0.068 0.000 2.894 1110 T HA 0.105 4.455 4.350 0.000 0.000 0.258 1110 T C 1.880 176.679 174.700 0.164 0.000 1.043 1110 T CA 1.081 63.262 62.100 0.135 0.000 1.141 1110 T CB -0.367 68.614 68.868 0.188 0.000 0.873 1110 T HN 0.296 nan 8.240 nan 0.000 0.449 1111 V N 1.631 121.636 119.914 0.152 0.000 2.427 1111 V HA -0.127 3.993 4.120 0.000 0.000 0.248 1111 V C 2.655 178.880 176.094 0.219 0.000 1.051 1111 V CA 1.574 63.987 62.300 0.189 0.000 1.048 1111 V CB -0.691 31.281 31.823 0.248 0.000 0.666 1111 V HN 0.411 nan 8.190 nan 0.000 0.456 1112 S N 0.315 116.113 115.700 0.162 0.000 2.371 1112 S HA -0.089 4.381 4.470 0.000 0.000 0.224 1112 S C 2.272 176.954 174.600 0.135 0.000 1.029 1112 S CA 1.286 59.568 58.200 0.137 0.000 0.978 1112 S CB -0.441 62.806 63.200 0.079 0.000 0.833 1112 S HN 0.632 nan 8.310 nan 0.000 0.466 1113 A N 1.010 123.909 122.820 0.131 0.000 1.908 1113 A HA -0.111 4.209 4.320 0.000 0.000 0.218 1113 A C 1.913 179.583 177.584 0.144 0.000 1.181 1113 A CA 1.528 53.635 52.037 0.116 0.000 0.627 1113 A CB -0.922 18.145 19.000 0.111 0.000 0.818 1113 A HN 0.505 nan 8.150 nan 0.000 0.445 1114 F N 1.243 121.240 119.950 0.077 0.000 2.171 1114 F HA -0.155 4.372 4.527 0.000 0.000 0.300 1114 F C 2.551 178.425 175.800 0.123 0.000 1.090 1114 F CA 1.864 59.920 58.000 0.094 0.000 1.293 1114 F CB -0.157 38.891 39.000 0.081 0.000 1.013 1114 F HN 0.205 nan 8.300 nan 0.000 0.486 1115 S N 0.173 116.032 115.700 0.264 0.000 2.368 1115 S HA -0.184 4.286 4.470 0.000 0.000 0.224 1115 S C 1.513 176.182 174.600 0.114 0.000 1.029 1115 S CA 1.466 59.784 58.200 0.196 0.000 0.988 1115 S CB -0.423 62.887 63.200 0.183 0.000 0.838 1115 S HN 0.438 nan 8.310 nan 0.000 0.462 1116 D N 0.974 121.421 120.400 0.078 0.000 2.149 1116 D HA -0.073 4.567 4.640 0.000 0.000 0.201 1116 D C 2.071 178.371 176.300 -0.000 0.000 0.972 1116 D CA 0.849 54.875 54.000 0.044 0.000 0.835 1116 D CB -0.465 40.358 40.800 0.039 0.000 0.966 1116 D HN 0.288 nan 8.370 nan 0.000 0.476 1117 Q N -0.387 119.390 119.800 -0.040 0.000 2.084 1117 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 1117 Q C 2.003 177.911 176.000 -0.154 0.000 0.978 1117 Q CA 1.184 56.927 55.803 -0.101 0.000 0.844 1117 Q CB -0.523 28.130 28.738 -0.142 0.000 0.898 1117 Q HN 0.386 nan 8.270 nan 0.000 0.426 1118 Y N 0.791 120.919 120.300 -0.287 0.000 2.097 1118 Y HA -0.310 4.240 4.550 0.000 0.000 0.282 1118 Y C 2.415 178.246 175.900 -0.115 0.000 1.152 1118 Y CA 2.513 60.458 58.100 -0.258 0.000 1.136 1118 Y CB -0.388 37.915 38.460 -0.262 0.000 0.975 1118 Y HN 0.322 nan 8.280 nan 0.000 0.498 1119 Q N -0.072 119.754 119.800 0.043 0.000 2.096 1119 Q HA -0.340 4.001 4.340 0.000 0.000 0.204 1119 Q C 2.406 178.359 176.000 -0.078 0.000 0.982 1119 Q CA 2.159 57.973 55.803 0.018 0.000 0.850 1119 Q CB -0.298 28.482 28.738 0.070 0.000 0.901 1119 Q HN 0.723 nan 8.270 nan 0.000 0.422 1120 Q N -0.534 119.218 119.800 -0.081 0.000 2.119 1120 Q HA -0.181 4.159 4.340 0.000 0.000 0.201 1120 Q C 1.558 177.483 176.000 -0.125 0.000 0.972 1120 Q CA 1.488 57.241 55.803 -0.084 0.000 0.847 1120 Q CB 0.188 28.887 28.738 -0.064 0.000 0.903 1120 Q HN 0.397 nan 8.270 nan 0.000 0.433 1121 E N -0.650 119.431 120.200 -0.198 0.000 2.140 1121 E HA -0.029 4.321 4.350 0.000 0.000 0.191 1121 E C 1.717 178.172 176.600 -0.242 0.000 0.973 1121 E CA 1.369 57.643 56.400 -0.210 0.000 0.829 1121 E CB 0.242 29.797 29.700 -0.242 0.000 0.781 1121 E HN 0.339 nan 8.360 nan 0.000 0.466 1122 T N -1.118 113.218 114.554 -0.363 0.000 3.040 1122 T HA 0.190 4.540 4.350 0.000 0.000 0.252 1122 T C 1.342 175.939 174.700 -0.171 0.000 1.064 1122 T CA 0.828 62.730 62.100 -0.330 0.000 1.110 1122 T CB 0.550 69.043 68.868 -0.626 0.000 0.921 1122 T HN 0.367 nan 8.240 nan 0.000 0.480 1123 G N 1.698 110.418 108.800 -0.134 0.000 2.175 1123 G HA2 -0.171 3.789 3.960 0.000 0.000 0.244 1123 G HA3 -0.171 3.789 3.960 0.000 0.000 0.244 1123 G C -0.400 174.494 174.900 -0.010 0.000 0.982 1123 G CA -0.018 45.048 45.100 -0.056 0.000 0.641 1123 G HN 0.476 nan 8.290 nan 0.000 0.527 1124 D N -0.010 120.396 120.400 0.010 0.000 2.350 1124 D HA 0.600 5.240 4.640 0.000 0.000 0.238 1124 D C 0.066 176.489 176.300 0.205 0.000 0.989 1124 D CA -0.335 53.735 54.000 0.116 0.000 0.921 1124 D CB 1.358 42.271 40.800 0.188 0.000 1.297 1124 D HN 0.135 nan 8.370 nan 0.000 0.490 1125 Q N 0.332 120.232 119.800 0.167 0.000 2.230 1125 Q HA 0.451 4.791 4.340 0.000 0.000 0.253 1125 Q C -0.367 175.716 176.000 0.139 0.000 0.919 1125 Q CA -0.418 55.478 55.803 0.156 0.000 0.908 1125 Q CB 1.678 30.472 28.738 0.093 0.000 1.245 1125 Q HN 0.276 nan 8.270 nan 0.000 0.437 1126 L N 2.207 123.477 121.223 0.079 0.000 2.410 1126 L HA 0.221 4.561 4.340 0.000 0.000 0.273 1126 L C 0.703 177.580 176.870 0.013 0.000 1.152 1126 L CA -0.341 54.475 54.840 -0.040 0.000 0.855 1126 L CB 0.517 42.509 42.059 -0.111 0.000 1.129 1126 L HN 0.789 nan 8.230 nan 0.000 0.463 1127 T N -1.556 113.012 114.554 0.024 0.000 2.726 1127 T HA 0.027 4.377 4.350 0.000 0.000 0.294 1127 T C 0.878 175.605 174.700 0.045 0.000 1.013 1127 T CA -0.739 61.391 62.100 0.050 0.000 0.996 1127 T CB 0.828 69.743 68.868 0.077 0.000 1.016 1127 T HN 0.518 nan 8.240 nan 0.000 0.529 1128 D N -0.263 120.173 120.400 0.060 0.000 2.104 1128 D HA -0.081 4.560 4.640 0.000 0.000 0.194 1128 D C 1.482 177.822 176.300 0.067 0.000 0.994 1128 D CA 1.129 55.159 54.000 0.050 0.000 0.830 1128 D CB -0.444 40.389 40.800 0.055 0.000 0.959 1128 D HN 0.577 nan 8.370 nan 0.000 0.452 1129 F N 1.999 121.935 119.950 -0.024 0.000 2.102 1129 F HA -0.132 4.395 4.527 0.000 0.000 0.298 1129 F C 1.970 177.752 175.800 -0.030 0.000 1.105 1129 F CA 1.221 59.206 58.000 -0.024 0.000 1.239 1129 F CB -0.271 38.719 39.000 -0.017 0.000 0.991 1129 F HN -0.133 nan 8.300 nan 0.000 0.474 1130 N N 0.637 119.306 118.700 -0.051 0.000 2.188 1130 N HA -0.208 4.532 4.740 0.000 0.000 0.184 1130 N C 1.883 177.277 175.510 -0.193 0.000 1.018 1130 N CA 1.359 54.310 53.050 -0.166 0.000 0.858 1130 N CB -0.375 38.080 38.487 -0.053 0.000 0.989 1130 N HN 0.372 nan 8.380 nan 0.000 0.426 1131 K N 0.804 121.128 120.400 -0.126 0.000 2.217 1131 K HA -0.011 4.309 4.320 0.000 0.000 0.202 1131 K C 1.938 178.453 176.600 -0.142 0.000 1.051 1131 K CA 1.044 57.269 56.287 -0.103 0.000 0.952 1131 K CB -0.150 32.321 32.500 -0.048 0.000 0.736 1131 K HN 0.070 nan 8.250 nan 0.000 0.453 1132 G N 0.658 109.349 108.800 -0.182 0.000 2.403 1132 G HA2 -0.207 3.754 3.960 0.000 0.000 0.216 1132 G HA3 -0.207 3.754 3.960 0.000 0.000 0.216 1132 G C 1.255 176.025 174.900 -0.217 0.000 1.154 1132 G CA 0.422 45.410 45.100 -0.186 0.000 0.784 1132 G HN 0.263 nan 8.290 nan 0.000 0.538 1133 N N 0.452 118.959 118.700 -0.321 0.000 2.188 1133 N HA -0.079 4.661 4.740 0.000 0.000 0.184 1133 N C 2.310 177.702 175.510 -0.196 0.000 1.018 1133 N CA 0.813 53.693 53.050 -0.283 0.000 0.858 1133 N CB -0.331 37.931 38.487 -0.376 0.000 0.989 1133 N HN 0.166 nan 8.380 nan 0.000 0.426 1134 V N 1.603 121.390 119.914 -0.213 0.000 2.490 1134 V HA -0.184 3.936 4.120 0.000 0.000 0.250 1134 V C 2.091 178.093 176.094 -0.153 0.000 1.061 1134 V CA 1.429 63.579 62.300 -0.251 0.000 1.064 1134 V CB -0.319 31.322 31.823 -0.304 0.000 0.670 1134 V HN 0.315 nan 8.190 nan 0.000 0.461 1135 K N 0.216 120.557 120.400 -0.098 0.000 2.103 1135 K HA -0.026 4.294 4.320 0.000 0.000 0.204 1135 K C 2.319 178.914 176.600 -0.007 0.000 1.052 1135 K CA 1.311 57.583 56.287 -0.024 0.000 0.945 1135 K CB -0.324 32.155 32.500 -0.035 0.000 0.722 1135 K HN 0.466 nan 8.250 nan 0.000 0.443 1136 A N 1.747 124.546 122.820 -0.034 0.000 1.898 1136 A HA -0.134 4.186 4.320 0.000 0.000 0.216 1136 A C 2.035 179.626 177.584 0.011 0.000 1.181 1136 A CA 1.117 53.154 52.037 -0.000 0.000 0.620 1136 A CB -0.319 18.675 19.000 -0.009 0.000 0.819 1136 A HN 0.180 nan 8.150 nan 0.000 0.442 1137 R N -0.838 119.648 120.500 -0.024 0.000 2.115 1137 R HA -0.060 4.280 4.340 0.000 0.000 0.230 1137 R C 2.023 178.312 176.300 -0.019 0.000 1.111 1137 R CA 1.628 57.720 56.100 -0.014 0.000 0.976 1137 R CB -0.575 29.697 30.300 -0.046 0.000 0.870 1137 R HN 0.499 nan 8.270 nan 0.000 0.445 1138 T N 0.519 115.055 114.554 -0.030 0.000 2.904 1138 T HA -0.040 4.310 4.350 0.000 0.000 0.267 1138 T C 1.727 176.443 174.700 0.026 0.000 1.059 1138 T CA 0.881 62.980 62.100 -0.001 0.000 1.137 1138 T CB -0.034 68.852 68.868 0.029 0.000 0.879 1138 T HN 0.251 nan 8.240 nan 0.000 0.467 1139 R N 0.579 121.108 120.500 0.048 0.000 2.096 1139 R HA 0.028 4.368 4.340 0.000 0.000 0.235 1139 R C 2.564 178.897 176.300 0.054 0.000 1.127 1139 R CA 1.061 57.197 56.100 0.060 0.000 0.968 1139 R CB -0.347 30.000 30.300 0.077 0.000 0.861 1139 R HN 0.289 nan 8.270 nan 0.000 0.440 1140 M N 1.091 120.738 119.600 0.078 0.000 2.065 1140 M HA -0.192 4.288 4.480 0.000 0.000 0.259 1140 M C 2.032 178.429 176.300 0.162 0.000 1.069 1140 M CA 1.860 57.248 55.300 0.148 0.000 1.110 1140 M CB -0.391 32.286 32.600 0.127 0.000 1.328 1140 M HN 0.144 nan 8.290 nan 0.000 0.405 1141 I N 0.607 121.210 120.570 0.056 0.000 2.264 1141 I HA -0.289 3.881 4.170 0.000 0.000 0.248 1141 I C 2.594 178.687 176.117 -0.040 0.000 1.111 1141 I CA 1.322 62.634 61.300 0.019 0.000 1.382 1141 I CB -0.762 37.222 38.000 -0.028 0.000 1.060 1141 I HN 0.374 nan 8.210 nan 0.000 0.418 1142 A N 0.076 122.803 122.820 -0.154 0.000 1.898 1142 A HA -0.232 4.088 4.320 0.000 0.000 0.216 1142 A C 2.260 179.744 177.584 -0.167 0.000 1.181 1142 A CA 1.402 53.212 52.037 -0.380 0.000 0.620 1142 A CB -0.536 18.124 19.000 -0.567 0.000 0.819 1142 A HN 0.444 nan 8.150 nan 0.000 0.442 1143 Q N -1.875 117.897 119.800 -0.046 0.000 2.119 1143 Q HA -0.164 4.176 4.340 0.000 0.000 0.201 1143 Q C 1.797 177.746 176.000 -0.084 0.000 0.972 1143 Q CA 1.669 57.447 55.803 -0.042 0.000 0.847 1143 Q CB -0.247 28.474 28.738 -0.029 0.000 0.903 1143 Q HN 0.827 nan 8.270 nan 0.000 0.433 1144 Y N -0.326 119.958 120.300 -0.027 0.000 2.373 1144 Y HA -0.093 4.458 4.550 0.000 0.000 0.293 1144 Y C 2.197 178.087 175.900 -0.016 0.000 1.129 1144 Y CA 0.867 58.961 58.100 -0.011 0.000 1.226 1144 Y CB -0.091 38.364 38.460 -0.009 0.000 1.000 1144 Y HN 0.136 nan 8.280 nan 0.000 0.549 1145 A N -0.160 122.704 122.820 0.074 0.000 1.929 1145 A HA -0.096 4.224 4.320 0.000 0.000 0.216 1145 A C 2.144 179.755 177.584 0.045 0.000 1.176 1145 A CA 1.332 53.391 52.037 0.037 0.000 0.628 1145 A CB -0.751 18.230 19.000 -0.031 0.000 0.816 1145 A HN 0.453 nan 8.150 nan 0.000 0.444 1146 I N -0.598 119.993 120.570 0.034 0.000 2.233 1146 I HA -0.121 4.049 4.170 0.000 0.000 0.243 1146 I C 2.707 178.826 176.117 0.003 0.000 1.093 1146 I CA 1.062 62.408 61.300 0.077 0.000 1.380 1146 I CB -0.659 37.390 38.000 0.082 0.000 1.067 1146 I HN 0.383 nan 8.210 nan 0.000 0.413 1147 G N 0.593 109.364 108.800 -0.049 0.000 2.422 1147 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 1147 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 1147 G C 1.702 176.588 174.900 -0.022 0.000 1.146 1147 G CA 0.812 45.867 45.100 -0.075 0.000 0.769 1147 G HN 0.493 nan 8.290 nan 0.000 0.547 1148 G N -0.435 108.378 108.800 0.022 0.000 2.422 1148 G HA2 -0.089 3.871 3.960 0.000 0.000 0.218 1148 G HA3 -0.089 3.871 3.960 0.000 0.000 0.218 1148 G C 1.790 176.713 174.900 0.037 0.000 1.140 1148 G CA 0.669 45.796 45.100 0.046 0.000 0.775 1148 G HN 0.383 nan 8.290 nan 0.000 0.545 1149 Q N -0.059 119.769 119.800 0.046 0.000 2.187 1149 Q HA 0.007 4.347 4.340 0.000 0.000 0.199 1149 Q C 1.802 177.828 176.000 0.044 0.000 0.957 1149 Q CA 0.759 56.596 55.803 0.058 0.000 0.857 1149 Q CB 0.189 28.985 28.738 0.096 0.000 0.929 1149 Q HN 0.454 nan 8.270 nan 0.000 0.453 1150 E N -0.720 119.492 120.200 0.019 0.000 2.498 1150 E HA 0.136 4.486 4.350 0.000 0.000 0.203 1150 E C 0.521 177.096 176.600 -0.041 0.000 1.013 1150 E CA 0.358 56.749 56.400 -0.015 0.000 0.927 1150 E CB 0.827 30.487 29.700 -0.066 0.000 1.012 1150 E HN 0.373 nan 8.360 nan 0.000 0.482 1151 G N 2.116 110.897 108.800 -0.032 0.000 2.298 1151 G HA2 -0.269 3.692 3.960 0.000 0.000 0.287 1151 G HA3 -0.269 3.692 3.960 0.000 0.000 0.287 1151 G C -0.029 174.826 174.900 -0.075 0.000 1.075 1151 G CA 0.423 45.497 45.100 -0.043 0.000 0.960 1151 G HN 0.153 nan 8.290 nan 0.000 0.502 1152 L N -1.077 120.100 121.223 -0.077 0.000 2.333 1152 L HA 0.720 5.060 4.340 0.000 0.000 0.269 1152 L C 0.691 177.524 176.870 -0.063 0.000 1.010 1152 L CA -1.321 53.461 54.840 -0.097 0.000 0.818 1152 L CB 1.781 43.782 42.059 -0.097 0.000 1.306 1152 L HN 0.027 nan 8.230 nan 0.000 0.430 1153 L N 1.758 122.970 121.223 -0.018 0.000 2.334 1153 L HA 0.421 4.761 4.340 0.000 0.000 0.277 1153 L C -0.309 176.597 176.870 0.060 0.000 1.075 1153 L CA -0.793 54.084 54.840 0.062 0.000 0.804 1153 L CB 1.755 43.938 42.059 0.207 0.000 1.174 1153 L HN 0.247 nan 8.230 nan 0.000 0.438 1154 V N 4.551 124.398 119.914 -0.112 0.000 2.432 1154 V HA 0.232 4.352 4.120 0.000 0.000 0.271 1154 V C 0.385 176.445 176.094 -0.058 0.000 1.046 1154 V CA -0.304 61.889 62.300 -0.179 0.000 0.945 1154 V CB 1.172 32.654 31.823 -0.567 0.000 0.992 1154 V HN 0.476 nan 8.190 nan 0.000 0.471 1155 L N 4.361 125.562 121.223 -0.038 0.000 2.375 1155 L HA 0.702 5.042 4.340 0.000 0.000 0.271 1155 L C 0.821 177.665 176.870 -0.045 0.000 1.107 1155 L CA 0.004 54.794 54.840 -0.084 0.000 0.806 1155 L CB 1.307 43.261 42.059 -0.174 0.000 1.146 1155 L HN 0.754 nan 8.230 nan 0.000 0.447 1156 G N -0.671 108.100 108.800 -0.048 0.000 2.453 1156 G HA2 0.469 4.430 3.960 0.000 0.000 0.323 1156 G HA3 0.469 4.430 3.960 0.000 0.000 0.323 1156 G C 0.292 175.169 174.900 -0.039 0.000 1.198 1156 G CA -0.219 44.862 45.100 -0.032 0.000 0.959 1156 G HN 0.624 nan 8.290 nan 0.000 0.482 1157 T N -1.825 112.718 114.554 -0.018 0.000 3.105 1157 T HA 0.170 4.520 4.350 0.000 0.000 0.253 1157 T C 0.452 175.188 174.700 0.061 0.000 1.047 1157 T CA -0.240 61.872 62.100 0.020 0.000 0.944 1157 T CB 0.080 68.981 68.868 0.055 0.000 1.016 1157 T HN 0.455 nan 8.240 nan 0.000 0.544 1158 D N 2.766 123.137 120.400 -0.048 0.000 2.533 1158 D HA 0.005 4.646 4.640 0.000 0.000 0.236 1158 D C -0.002 176.304 176.300 0.011 0.000 1.137 1158 D CA 0.556 54.479 54.000 -0.128 0.000 0.867 1158 D CB 0.495 41.108 40.800 -0.312 0.000 1.170 1158 D HN 0.763 nan 8.370 nan 0.000 0.474 1159 H N 0.136 119.173 119.070 -0.056 0.000 2.906 1159 H HA 0.618 5.175 4.556 0.000 0.000 0.337 1159 H C 0.580 175.914 175.328 0.010 0.000 1.257 1159 H CA -0.491 55.548 56.048 -0.016 0.000 1.192 1159 H CB 1.059 30.828 29.762 0.011 0.000 1.912 1159 H HN 0.160 nan 8.280 nan 0.000 0.573 1160 A N 0.693 123.565 122.820 0.087 0.000 1.908 1160 A HA -0.131 4.189 4.320 0.000 0.000 0.218 1160 A C 2.340 179.907 177.584 -0.029 0.000 1.181 1160 A CA 2.239 54.297 52.037 0.036 0.000 0.627 1160 A CB -1.615 17.433 19.000 0.081 0.000 0.818 1160 A HN 0.897 nan 8.150 nan 0.000 0.445 1161 A N -0.948 121.858 122.820 -0.022 0.000 2.067 1161 A HA -0.094 4.226 4.320 0.000 0.000 0.219 1161 A C 1.914 179.399 177.584 -0.164 0.000 1.158 1161 A CA 1.780 53.788 52.037 -0.048 0.000 0.661 1161 A CB -0.348 18.750 19.000 0.163 0.000 0.801 1161 A HN 0.667 nan 8.150 nan 0.000 0.452 1162 E N -0.779 119.182 120.200 -0.398 0.000 2.276 1162 E HA 0.191 4.542 4.350 0.000 0.000 0.193 1162 E C 1.971 178.596 176.600 0.041 0.000 0.983 1162 E CA 0.633 56.937 56.400 -0.160 0.000 0.861 1162 E CB -0.089 29.402 29.700 -0.348 0.000 0.817 1162 E HN 0.514 nan 8.360 nan 0.000 0.485 1163 A N 0.456 123.261 122.820 -0.026 0.000 1.930 1163 A HA -0.079 4.241 4.320 0.000 0.000 0.215 1163 A C 2.324 179.957 177.584 0.082 0.000 1.176 1163 A CA 1.246 53.340 52.037 0.094 0.000 0.632 1163 A CB -0.677 18.340 19.000 0.028 0.000 0.819 1163 A HN 0.229 nan 8.150 nan 0.000 0.445 1164 V N -0.799 119.157 119.914 0.071 0.000 2.332 1164 V HA -0.233 3.887 4.120 0.000 0.000 0.248 1164 V C 2.536 178.609 176.094 -0.035 0.000 1.055 1164 V CA 2.510 64.900 62.300 0.151 0.000 1.038 1164 V CB -2.306 29.542 31.823 0.041 0.000 0.651 1164 V HN 0.684 nan 8.190 nan 0.000 0.450 1165 T N -2.251 112.164 114.554 -0.231 0.000 3.067 1165 T HA 0.274 4.625 4.350 0.000 0.000 0.261 1165 T C 1.666 175.989 174.700 -0.629 0.000 1.110 1165 T CA 0.800 62.547 62.100 -0.589 0.000 1.113 1165 T CB -0.227 68.002 68.868 -1.065 0.000 0.917 1165 T HN 1.620 nan 8.240 nan 0.000 0.499 1166 G N 1.393 109.988 108.800 -0.341 0.000 2.249 1166 G HA2 -0.220 3.741 3.960 0.000 0.000 0.273 1166 G HA3 -0.220 3.741 3.960 0.000 0.000 0.273 1166 G C -0.202 174.399 174.900 -0.498 0.000 1.036 1166 G CA -0.158 44.632 45.100 -0.517 0.000 0.824 1166 G HN 0.501 nan 8.290 nan 0.000 0.504 1167 F N 0.939 120.824 119.950 -0.109 0.000 2.567 1167 F HA 0.602 5.129 4.527 0.000 0.000 0.352 1167 F C 0.668 176.564 175.800 0.161 0.000 1.229 1167 F CA -1.404 56.594 58.000 -0.004 0.000 1.228 1167 F CB -0.989 38.068 39.000 0.095 0.000 1.568 1167 F HN 0.344 nan 8.300 nan 0.000 0.634 1168 F N -1.829 118.223 119.950 0.169 0.000 2.829 1168 F HA 0.421 4.948 4.527 0.000 0.000 0.319 1168 F C -1.013 174.803 175.800 0.028 0.000 1.153 1168 F CA -1.411 56.634 58.000 0.075 0.000 0.912 1168 F CB 0.457 39.477 39.000 0.033 0.000 1.292 1168 F HN -0.261 nan 8.300 nan 0.000 0.447 1169 T N 1.621 116.303 114.554 0.213 0.000 2.743 1169 T HA 0.264 4.614 4.350 0.000 0.000 0.293 1169 T C -0.381 174.383 174.700 0.107 0.000 0.945 1169 T CA -0.574 61.565 62.100 0.065 0.000 1.030 1169 T CB 0.877 69.755 68.868 0.016 0.000 0.912 1169 T HN 0.777 nan 8.240 nan 0.000 0.483 1170 K N 3.049 123.410 120.400 -0.066 0.000 2.419 1170 K HA 0.015 4.336 4.320 0.000 0.000 0.282 1170 K C -0.277 176.153 176.600 -0.283 0.000 1.056 1170 K CA 0.247 56.385 56.287 -0.248 0.000 1.035 1170 K CB -0.355 31.902 32.500 -0.404 0.000 0.921 1170 K HN 0.830 nan 8.250 nan 0.000 0.472 1171 Y N 0.289 120.647 120.300 0.097 0.000 4.907 1171 Y HA -0.336 4.214 4.550 0.000 0.000 0.246 1171 Y C 0.984 176.905 175.900 0.035 0.000 0.968 1171 Y CA -0.048 58.076 58.100 0.040 0.000 1.961 1171 Y CB -1.752 36.711 38.460 0.005 0.000 1.487 1171 Y HN 0.818 nan 8.280 nan 0.000 0.575 1172 G N 0.894 109.785 108.800 0.152 0.000 3.226 1172 G HA2 0.021 3.981 3.960 0.000 0.000 0.190 1172 G HA3 0.021 3.981 3.960 0.000 0.000 0.190 1172 G C 0.932 175.906 174.900 0.123 0.000 1.988 1172 G CA 0.564 45.728 45.100 0.108 0.000 0.859 1172 G HN 0.305 nan 8.290 nan 0.000 0.631 1173 D N 0.577 121.047 120.400 0.117 0.000 2.312 1173 D HA 0.015 4.655 4.640 0.000 0.000 0.211 1173 D C 2.128 178.465 176.300 0.062 0.000 0.964 1173 D CA 0.994 55.052 54.000 0.097 0.000 0.877 1173 D CB -0.713 40.142 40.800 0.091 0.000 0.924 1173 D HN 0.382 nan 8.370 nan 0.000 0.515 1174 G N 0.604 109.464 108.800 0.099 0.000 2.484 1174 G HA2 0.013 3.973 3.960 0.000 0.000 0.218 1174 G HA3 0.013 3.973 3.960 0.000 0.000 0.218 1174 G C 1.060 175.996 174.900 0.060 0.000 1.130 1174 G CA 0.338 45.435 45.100 -0.004 0.000 0.784 1174 G HN 0.450 nan 8.290 nan 0.000 0.543 1175 G N 0.308 109.199 108.800 0.153 0.000 2.439 1175 G HA2 0.597 4.557 3.960 0.000 0.000 0.298 1175 G HA3 0.597 4.557 3.960 0.000 0.000 0.298 1175 G C -0.239 174.834 174.900 0.288 0.000 1.044 1175 G CA 0.653 45.879 45.100 0.210 0.000 1.168 1175 G HN 0.604 nan 8.290 nan 0.000 0.433 1176 A N 2.432 125.400 122.820 0.248 0.000 2.583 1176 A HA 0.728 5.048 4.320 0.000 0.000 0.289 1176 A C 0.272 177.988 177.584 0.220 0.000 1.151 1176 A CA -0.587 51.582 52.037 0.220 0.000 0.695 1176 A CB 1.174 20.215 19.000 0.069 0.000 1.290 1176 A HN 0.375 nan 8.150 nan 0.000 0.419 1177 D N -1.024 119.455 120.400 0.132 0.000 2.324 1177 D HA 0.262 4.902 4.640 0.000 0.000 0.212 1177 D C -0.193 176.097 176.300 -0.017 0.000 0.984 1177 D CA 1.226 55.295 54.000 0.114 0.000 0.885 1177 D CB 0.251 41.133 40.800 0.137 0.000 0.996 1177 D HN 0.329 nan 8.370 nan 0.000 0.505 1178 L N -0.599 120.589 121.223 -0.059 0.000 2.469 1178 L HA 0.509 4.849 4.340 0.000 0.000 0.256 1178 L C -1.003 175.840 176.870 -0.045 0.000 1.006 1178 L CA -0.944 53.827 54.840 -0.115 0.000 0.832 1178 L CB 1.454 43.363 42.059 -0.249 0.000 1.421 1178 L HN -0.280 nan 8.230 nan 0.000 0.410 1179 L N 2.180 123.406 121.223 0.005 0.000 2.427 1179 L HA 0.475 4.816 4.340 0.000 0.000 0.264 1179 L C -1.700 175.172 176.870 0.004 0.000 0.989 1179 L CA -0.999 53.824 54.840 -0.028 0.000 0.865 1179 L CB 2.100 44.115 42.059 -0.074 0.000 1.209 1179 L HN 0.498 nan 8.230 nan 0.000 0.430 1180 P HA -0.039 nan 4.420 nan 0.000 0.225 1180 P C 1.042 178.322 177.300 -0.034 0.000 1.156 1180 P CA 0.804 63.927 63.100 0.038 0.000 0.787 1180 P CB 0.590 32.267 31.700 -0.038 0.000 0.802 1181 L N -0.760 120.441 121.223 -0.037 0.000 2.592 1181 L HA 0.137 4.477 4.340 0.000 0.000 0.227 1181 L C 0.511 177.383 176.870 0.003 0.000 1.127 1181 L CA -0.003 54.827 54.840 -0.017 0.000 0.884 1181 L CB -1.056 41.005 42.059 0.005 0.000 1.065 1181 L HN -0.174 nan 8.230 nan 0.000 0.457 1182 T N 1.270 115.796 114.554 -0.045 0.000 2.866 1182 T HA 0.198 4.548 4.350 0.000 0.000 0.293 1182 T C 1.283 175.974 174.700 -0.015 0.000 1.005 1182 T CA 1.219 63.294 62.100 -0.042 0.000 1.162 1182 T CB 0.744 69.535 68.868 -0.130 0.000 0.968 1182 T HN 0.645 nan 8.240 nan 0.000 0.530 1183 G N 2.628 111.457 108.800 0.048 0.000 2.194 1183 G HA2 -0.204 3.757 3.960 0.000 0.000 0.236 1183 G HA3 -0.204 3.757 3.960 0.000 0.000 0.236 1183 G C 0.054 174.988 174.900 0.056 0.000 0.987 1183 G CA -0.419 44.719 45.100 0.064 0.000 0.635 1183 G HN 0.661 nan 8.290 nan 0.000 0.520 1184 L N 2.179 123.443 121.223 0.068 0.000 2.307 1184 L HA 0.596 4.936 4.340 0.000 0.000 0.282 1184 L C 1.356 178.312 176.870 0.143 0.000 1.051 1184 L CA -0.203 54.677 54.840 0.067 0.000 0.804 1184 L CB 1.552 43.623 42.059 0.020 0.000 1.197 1184 L HN 0.377 nan 8.230 nan 0.000 0.431 1185 T N -1.427 113.192 114.554 0.109 0.000 2.847 1185 T HA 0.202 4.552 4.350 0.000 0.000 0.279 1185 T C 0.874 175.654 174.700 0.133 0.000 0.984 1185 T CA -0.760 61.433 62.100 0.155 0.000 0.988 1185 T CB 1.768 70.695 68.868 0.098 0.000 1.040 1185 T HN 0.483 nan 8.240 nan 0.000 0.528 1186 K N 0.539 121.058 120.400 0.198 0.000 2.032 1186 K HA -0.135 4.185 4.320 0.000 0.000 0.209 1186 K C 2.521 179.163 176.600 0.070 0.000 1.048 1186 K CA 1.590 57.965 56.287 0.146 0.000 0.927 1186 K CB -0.244 32.450 32.500 0.322 0.000 0.712 1186 K HN 0.686 nan 8.250 nan 0.000 0.441 1187 R N 0.408 120.959 120.500 0.085 0.000 2.189 1187 R HA -0.103 4.237 4.340 0.000 0.000 0.218 1187 R C 1.597 177.903 176.300 0.010 0.000 1.074 1187 R CA 1.510 57.641 56.100 0.052 0.000 0.991 1187 R CB -0.235 30.102 30.300 0.061 0.000 0.883 1187 R HN 0.371 nan 8.270 nan 0.000 0.457 1188 Q N 0.159 119.964 119.800 0.007 0.000 2.187 1188 Q HA 0.028 4.369 4.340 0.000 0.000 0.199 1188 Q C 2.108 178.080 176.000 -0.046 0.000 0.957 1188 Q CA 1.190 56.984 55.803 -0.016 0.000 0.857 1188 Q CB 0.026 28.763 28.738 -0.002 0.000 0.929 1188 Q HN 0.592 nan 8.270 nan 0.000 0.453 1189 G N 0.917 109.681 108.800 -0.059 0.000 2.422 1189 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 1189 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 1189 G C 1.399 176.238 174.900 -0.100 0.000 1.140 1189 G CA 0.415 45.458 45.100 -0.096 0.000 0.775 1189 G HN 0.162 nan 8.290 nan 0.000 0.545 1190 R N -0.324 120.124 120.500 -0.085 0.000 2.075 1190 R HA -0.052 4.288 4.340 0.000 0.000 0.232 1190 R C 2.708 178.839 176.300 -0.281 0.000 1.126 1190 R CA 1.736 57.755 56.100 -0.136 0.000 0.963 1190 R CB -0.390 29.901 30.300 -0.015 0.000 0.858 1190 R HN 0.303 nan 8.270 nan 0.000 0.435 1191 T N 1.248 115.702 114.554 -0.167 0.000 2.746 1191 T HA -0.132 4.218 4.350 0.000 0.000 0.267 1191 T C 1.594 176.192 174.700 -0.170 0.000 1.039 1191 T CA 1.073 63.078 62.100 -0.157 0.000 1.142 1191 T CB -0.126 68.692 68.868 -0.083 0.000 0.866 1191 T HN 0.053 nan 8.240 nan 0.000 0.444 1192 L N 0.546 121.689 121.223 -0.134 0.000 2.046 1192 L HA 0.046 4.386 4.340 0.000 0.000 0.208 1192 L C 2.318 179.114 176.870 -0.123 0.000 1.077 1192 L CA 1.356 56.137 54.840 -0.099 0.000 0.747 1192 L CB -0.776 41.243 42.059 -0.066 0.000 0.896 1192 L HN 0.261 nan 8.230 nan 0.000 0.432 1193 L N -1.027 120.072 121.223 -0.208 0.000 2.046 1193 L HA -0.248 4.092 4.340 0.000 0.000 0.208 1193 L C 2.518 179.152 176.870 -0.393 0.000 1.077 1193 L CA 1.301 55.989 54.840 -0.253 0.000 0.747 1193 L CB -0.387 41.500 42.059 -0.286 0.000 0.896 1193 L HN 0.274 nan 8.230 nan 0.000 0.432 1194 K N -0.616 119.411 120.400 -0.621 0.000 2.026 1194 K HA -0.186 4.134 4.320 0.000 0.000 0.208 1194 K C 2.041 178.536 176.600 -0.175 0.000 1.048 1194 K CA 1.016 57.025 56.287 -0.464 0.000 0.929 1194 K CB -0.164 32.099 32.500 -0.396 0.000 0.713 1194 K HN 0.160 nan 8.250 nan 0.000 0.439 1195 E N 1.269 121.388 120.200 -0.136 0.000 2.097 1195 E HA -0.164 4.186 4.350 0.000 0.000 0.196 1195 E C 1.942 178.541 176.600 -0.002 0.000 1.000 1195 E CA 1.172 57.539 56.400 -0.054 0.000 0.804 1195 E CB -0.141 29.531 29.700 -0.047 0.000 0.740 1195 E HN 0.310 nan 8.360 nan 0.000 0.454 1196 L N -0.529 120.711 121.223 0.028 0.000 2.551 1196 L HA -0.021 4.320 4.340 0.000 0.000 0.228 1196 L C 1.202 178.198 176.870 0.210 0.000 1.153 1196 L CA 0.589 55.517 54.840 0.147 0.000 0.851 1196 L CB -0.348 41.875 42.059 0.274 0.000 0.959 1196 L HN 0.245 nan 8.230 nan 0.000 0.451 1197 G N 0.550 109.397 108.800 0.077 0.000 2.248 1197 G HA2 -0.188 3.772 3.960 0.000 0.000 0.263 1197 G HA3 -0.188 3.772 3.960 0.000 0.000 0.263 1197 G C 0.187 175.068 174.900 -0.032 0.000 1.082 1197 G CA 0.014 45.154 45.100 0.067 0.000 0.863 1197 G HN 0.491 nan 8.290 nan 0.000 0.495 1198 A N 0.147 122.812 122.820 -0.258 0.000 2.340 1198 A HA 0.799 5.119 4.320 0.000 0.000 0.268 1198 A C -1.553 175.963 177.584 -0.114 0.000 1.100 1198 A CA -1.309 50.305 52.037 -0.705 0.000 0.803 1198 A CB 0.598 19.150 19.000 -0.747 0.000 1.043 1198 A HN 0.203 nan 8.150 nan 0.000 0.488 1199 P HA 0.057 nan 4.420 nan 0.000 0.267 1199 P C 0.717 177.817 177.300 -0.333 0.000 1.205 1199 P CA -0.068 62.934 63.100 -0.163 0.000 0.765 1199 P CB 0.565 32.174 31.700 -0.151 0.000 0.828 1200 E N 2.539 122.488 120.200 -0.418 0.000 2.169 1200 E HA -0.302 4.048 4.350 0.000 0.000 0.202 1200 E C 1.699 177.882 176.600 -0.695 0.000 1.016 1200 E CA 1.473 57.398 56.400 -0.790 0.000 0.817 1200 E CB -0.092 29.387 29.700 -0.369 0.000 0.736 1200 E HN 0.289 nan 8.360 nan 0.000 0.462 1201 R N 0.937 121.212 120.500 -0.376 0.000 2.200 1201 R HA -0.078 4.262 4.340 0.000 0.000 0.234 1201 R C 2.158 178.321 176.300 -0.229 0.000 1.127 1201 R CA 0.835 56.786 56.100 -0.248 0.000 0.989 1201 R CB -0.370 29.841 30.300 -0.148 0.000 0.869 1201 R HN 0.204 nan 8.270 nan 0.000 0.459 1202 L N -0.947 120.115 121.223 -0.268 0.000 2.249 1202 L HA 0.017 4.357 4.340 0.000 0.000 0.207 1202 L C 0.871 177.708 176.870 -0.055 0.000 1.090 1202 L CA 0.601 55.365 54.840 -0.126 0.000 0.802 1202 L CB -0.139 41.875 42.059 -0.075 0.000 0.947 1202 L HN 0.251 nan 8.230 nan 0.000 0.453 1203 Y N -1.623 118.624 120.300 -0.088 0.000 2.720 1203 Y HA 0.704 5.254 4.550 0.000 0.000 0.277 1203 Y C -0.106 175.761 175.900 -0.054 0.000 1.144 1203 Y CA -0.732 57.327 58.100 -0.069 0.000 1.221 1203 Y CB -0.227 38.188 38.460 -0.074 0.000 1.163 1203 Y HN -0.133 nan 8.280 nan 0.000 0.537 1227 S N 0.195 115.938 115.700 0.072 0.000 2.516 1227 S HA 0.284 4.754 4.470 0.000 0.000 0.282 1227 S C 0.470 175.143 174.600 0.120 0.000 1.286 1227 S CA 0.034 58.305 58.200 0.118 0.000 1.066 1227 S CB -0.144 63.108 63.200 0.086 0.000 0.884 1227 S HN 0.539 nan 8.310 nan 0.000 0.491 1228 Y N 3.164 123.505 120.300 0.068 0.000 2.315 1228 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 1228 Y C 2.138 178.086 175.900 0.079 0.000 1.154 1228 Y CA 1.922 60.073 58.100 0.085 0.000 1.229 1228 Y CB -0.153 38.360 38.460 0.088 0.000 0.980 1228 Y HN 0.730 nan 8.280 nan 0.000 0.540 1229 D N -0.789 119.719 120.400 0.180 0.000 2.317 1229 D HA -0.087 4.553 4.640 0.000 0.000 0.211 1229 D C 1.766 178.113 176.300 0.078 0.000 0.966 1229 D CA 0.787 54.858 54.000 0.119 0.000 0.876 1229 D CB 0.096 40.957 40.800 0.101 0.000 0.927 1229 D HN 0.381 nan 8.370 nan 0.000 0.519 1230 E N -0.353 119.884 120.200 0.062 0.000 2.076 1230 E HA -0.052 4.298 4.350 0.000 0.000 0.190 1230 E C 2.098 178.718 176.600 0.034 0.000 0.979 1230 E CA 0.424 56.850 56.400 0.043 0.000 0.807 1230 E CB 0.141 29.857 29.700 0.028 0.000 0.761 1230 E HN 0.391 nan 8.360 nan 0.000 0.454 1231 I N 1.727 122.287 120.570 -0.016 0.000 2.361 1231 I HA -0.245 3.925 4.170 0.000 0.000 0.251 1231 I C 1.615 177.760 176.117 0.047 0.000 1.133 1231 I CA 0.892 62.168 61.300 -0.039 0.000 1.413 1231 I CB -0.144 37.750 38.000 -0.176 0.000 1.073 1231 I HN -0.005 nan 8.210 nan 0.000 0.424 1232 D N 0.744 121.176 120.400 0.055 0.000 2.144 1232 D HA -0.155 4.485 4.640 0.000 0.000 0.200 1232 D C 1.777 178.116 176.300 0.065 0.000 0.978 1232 D CA 1.075 55.118 54.000 0.071 0.000 0.833 1232 D CB -0.305 40.543 40.800 0.079 0.000 0.961 1232 D HN 0.269 nan 8.370 nan 0.000 0.470 1233 D N -0.385 120.056 120.400 0.068 0.000 2.117 1233 D HA -0.167 4.473 4.640 0.000 0.000 0.197 1233 D C 1.913 178.246 176.300 0.055 0.000 0.987 1233 D CA 0.652 54.683 54.000 0.052 0.000 0.829 1233 D CB -0.393 40.441 40.800 0.057 0.000 0.961 1233 D HN 0.278 nan 8.370 nan 0.000 0.460 1234 Y N 1.444 121.725 120.300 -0.032 0.000 2.114 1234 Y HA -0.148 4.402 4.550 0.000 0.000 0.284 1234 Y C 2.287 178.153 175.900 -0.057 0.000 1.143 1234 Y CA 1.365 59.435 58.100 -0.049 0.000 1.135 1234 Y CB -0.403 38.020 38.460 -0.062 0.000 0.980 1234 Y HN -0.112 nan 8.280 nan 0.000 0.499 1235 L N 0.008 121.289 121.223 0.097 0.000 2.083 1235 L HA -0.208 4.132 4.340 0.000 0.000 0.209 1235 L C 1.768 178.601 176.870 -0.063 0.000 1.083 1235 L CA 1.692 56.536 54.840 0.006 0.000 0.752 1235 L CB -0.477 41.621 42.059 0.066 0.000 0.899 1235 L HN 0.306 nan 8.230 nan 0.000 0.433 1236 E N -0.300 119.875 120.200 -0.040 0.000 2.476 1236 E HA 0.072 4.422 4.350 0.000 0.000 0.191 1236 E C 1.240 177.793 176.600 -0.078 0.000 1.064 1236 E CA 0.456 56.829 56.400 -0.045 0.000 0.866 1236 E CB 0.233 29.924 29.700 -0.015 0.000 0.952 1236 E HN 0.530 nan 8.360 nan 0.000 0.492 1237 G N 2.212 110.930 108.800 -0.136 0.000 2.143 1237 G HA2 -0.312 3.648 3.960 0.000 0.000 0.249 1237 G HA3 -0.312 3.648 3.960 0.000 0.000 0.249 1237 G C 0.060 174.892 174.900 -0.114 0.000 0.981 1237 G CA 0.019 45.023 45.100 -0.160 0.000 0.665 1237 G HN 0.176 nan 8.290 nan 0.000 0.528 1238 K N 0.678 121.031 120.400 -0.078 0.000 2.237 1238 K HA 0.306 4.626 4.320 0.000 0.000 0.270 1238 K C 0.351 176.930 176.600 -0.035 0.000 1.015 1238 K CA -0.513 55.749 56.287 -0.041 0.000 0.949 1238 K CB 0.690 33.182 32.500 -0.013 0.000 0.976 1238 K HN 0.129 nan 8.250 nan 0.000 0.472 1239 E N 2.505 122.692 120.200 -0.022 0.000 2.491 1239 E HA -0.015 4.336 4.350 0.000 0.000 0.250 1239 E C -0.067 176.541 176.600 0.013 0.000 1.061 1239 E CA 0.171 56.565 56.400 -0.010 0.000 0.942 1239 E CB 0.239 29.934 29.700 -0.007 0.000 0.957 1239 E HN 0.333 nan 8.360 nan 0.000 0.480 1240 V N 0.205 120.139 119.914 0.034 0.000 3.177 1240 V HA 0.565 4.685 4.120 0.000 0.000 0.319 1240 V C 0.421 176.546 176.094 0.051 0.000 1.125 1240 V CA -1.174 61.163 62.300 0.062 0.000 1.029 1240 V CB 1.641 33.543 31.823 0.132 0.000 1.119 1240 V HN 0.565 nan 8.190 nan 0.000 0.452 1241 S N 0.444 116.170 115.700 0.043 0.000 2.601 1241 S HA 0.585 5.055 4.470 0.000 0.000 0.271 1241 S C 1.194 175.813 174.600 0.031 0.000 1.305 1241 S CA -0.013 58.205 58.200 0.029 0.000 1.022 1241 S CB 1.244 64.456 63.200 0.019 0.000 0.940 1241 S HN 1.706 nan 8.310 nan 0.000 0.525 1242 A N 1.460 124.294 122.820 0.022 0.000 2.070 1242 A HA -0.096 4.225 4.320 0.000 0.000 0.220 1242 A C 2.131 179.717 177.584 0.004 0.000 1.159 1242 A CA 1.493 53.541 52.037 0.018 0.000 0.656 1242 A CB -0.675 18.333 19.000 0.013 0.000 0.800 1242 A HN 0.896 nan 8.150 nan 0.000 0.453 1243 K N -0.013 120.387 120.400 0.000 0.000 2.001 1243 K HA -0.100 4.220 4.320 0.000 0.000 0.208 1243 K C 1.866 178.448 176.600 -0.029 0.000 1.048 1243 K CA 1.821 58.102 56.287 -0.010 0.000 0.932 1243 K CB -0.345 32.152 32.500 -0.004 0.000 0.715 1243 K HN 0.269 nan 8.250 nan 0.000 0.437 1244 V N 0.864 120.762 119.914 -0.027 0.000 2.295 1244 V HA -0.217 3.903 4.120 0.000 0.000 0.246 1244 V C 2.467 178.482 176.094 -0.133 0.000 1.049 1244 V CA 1.956 64.218 62.300 -0.063 0.000 1.024 1244 V CB -0.580 31.228 31.823 -0.026 0.000 0.648 1244 V HN 0.373 nan 8.190 nan 0.000 0.447 1245 S N -0.862 114.800 115.700 -0.062 0.000 2.359 1245 S HA -0.295 4.175 4.470 0.000 0.000 0.223 1245 S C 2.140 176.670 174.600 -0.117 0.000 1.039 1245 S CA 2.117 60.283 58.200 -0.056 0.000 1.042 1245 S CB -0.319 62.940 63.200 0.099 0.000 0.915 1245 S HN 0.705 nan 8.310 nan 0.000 0.439 1246 E N 0.165 120.328 120.200 -0.061 0.000 2.110 1246 E HA -0.124 4.227 4.350 0.000 0.000 0.193 1246 E C 2.157 178.709 176.600 -0.080 0.000 0.988 1246 E CA 0.917 57.285 56.400 -0.053 0.000 0.804 1246 E CB -0.224 29.460 29.700 -0.026 0.000 0.745 1246 E HN 0.512 nan 8.360 nan 0.000 0.458 1247 A N 1.216 123.977 122.820 -0.098 0.000 1.858 1247 A HA -0.172 4.148 4.320 0.000 0.000 0.216 1247 A C 2.229 179.726 177.584 -0.145 0.000 1.190 1247 A CA 1.112 53.090 52.037 -0.099 0.000 0.617 1247 A CB -0.752 18.195 19.000 -0.088 0.000 0.827 1247 A HN 0.269 nan 8.150 nan 0.000 0.443 1248 L N -0.666 120.411 121.223 -0.244 0.000 2.017 1248 L HA -0.217 4.123 4.340 0.000 0.000 0.208 1248 L C 2.628 179.363 176.870 -0.225 0.000 1.073 1248 L CA 1.785 56.431 54.840 -0.324 0.000 0.745 1248 L CB -0.614 41.060 42.059 -0.643 0.000 0.894 1248 L HN 0.507 nan 8.230 nan 0.000 0.432 1249 E N -0.248 119.829 120.200 -0.206 0.000 2.204 1249 E HA -0.253 4.097 4.350 0.000 0.000 0.195 1249 E C 2.050 178.660 176.600 0.017 0.000 0.990 1249 E CA 0.846 57.207 56.400 -0.065 0.000 0.821 1249 E CB 0.010 29.691 29.700 -0.033 0.000 0.750 1249 E HN 0.370 nan 8.360 nan 0.000 0.477 1250 K N 1.210 121.596 120.400 -0.023 0.000 2.007 1250 K HA -0.160 4.160 4.320 0.000 0.000 0.206 1250 K C 2.294 178.890 176.600 -0.006 0.000 1.047 1250 K CA 0.881 57.165 56.287 -0.004 0.000 0.937 1250 K CB 0.070 32.555 32.500 -0.025 0.000 0.718 1250 K HN -0.145 nan 8.250 nan 0.000 0.438 1251 R N 0.310 120.780 120.500 -0.049 0.000 2.080 1251 R HA -0.204 4.136 4.340 0.000 0.000 0.236 1251 R C 2.201 178.460 176.300 -0.068 0.000 1.137 1251 R CA 2.018 58.060 56.100 -0.097 0.000 0.943 1251 R CB -1.224 28.964 30.300 -0.186 0.000 0.846 1251 R HN 0.419 nan 8.270 nan 0.000 0.431 1252 Y N 0.776 120.987 120.300 -0.148 0.000 2.128 1252 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 1252 Y C 2.415 178.283 175.900 -0.054 0.000 1.154 1252 Y CA 2.528 60.560 58.100 -0.112 0.000 1.149 1252 Y CB -0.462 37.945 38.460 -0.089 0.000 0.976 1252 Y HN 0.310 nan 8.280 nan 0.000 0.505 1253 S N -0.350 115.436 115.700 0.143 0.000 2.402 1253 S HA -0.241 4.229 4.470 0.000 0.000 0.229 1253 S C 2.003 176.629 174.600 0.044 0.000 1.021 1253 S CA 1.483 59.739 58.200 0.094 0.000 0.974 1253 S CB -0.626 62.657 63.200 0.138 0.000 0.800 1253 S HN 0.587 nan 8.310 nan 0.000 0.484 1254 M N 1.993 121.604 119.600 0.019 0.000 2.319 1254 M HA -0.031 4.449 4.480 0.000 0.000 0.265 1254 M C 1.697 178.020 176.300 0.038 0.000 1.068 1254 M CA 1.541 56.865 55.300 0.040 0.000 1.118 1254 M CB -0.414 32.192 32.600 0.009 0.000 1.395 1254 M HN 0.634 nan 8.290 nan 0.000 0.435 1255 T N -3.608 110.875 114.554 -0.119 0.000 3.206 1255 T HA 0.097 4.447 4.350 0.000 0.000 0.253 1255 T C 1.016 175.488 174.700 -0.381 0.000 1.042 1255 T CA -0.015 61.917 62.100 -0.281 0.000 0.931 1255 T CB 0.083 68.724 68.868 -0.379 0.000 1.029 1255 T HN 0.141 nan 8.240 nan 0.000 0.564 1256 E N 2.743 122.803 120.200 -0.234 0.000 2.118 1256 E HA -0.255 4.095 4.350 0.000 0.000 0.195 1256 E C 2.027 178.370 176.600 -0.428 0.000 0.992 1256 E CA 1.558 57.766 56.400 -0.320 0.000 0.804 1256 E CB -0.509 29.154 29.700 -0.063 0.000 0.741 1256 E HN 0.854 nan 8.360 nan 0.000 0.458 1257 H N -0.192 118.786 119.070 -0.153 0.000 2.518 1257 H HA -0.020 4.537 4.556 0.000 0.000 0.292 1257 H C 1.287 176.501 175.328 -0.190 0.000 1.068 1257 H CA 1.279 57.260 56.048 -0.110 0.000 1.275 1257 H CB 0.029 29.904 29.762 0.189 0.000 1.375 1257 H HN 0.138 nan 8.280 nan 0.000 0.563 1258 K N 0.617 120.601 120.400 -0.693 0.000 2.314 1258 K HA 0.098 4.418 4.320 0.000 0.000 0.198 1258 K C 1.604 178.097 176.600 -0.178 0.000 1.045 1258 K CA 0.169 56.166 56.287 -0.484 0.000 0.988 1258 K CB 0.414 32.510 32.500 -0.674 0.000 0.783 1258 K HN 0.269 nan 8.250 nan 0.000 0.484 1259 R N 0.312 120.655 120.500 -0.261 0.000 2.427 1259 R HA 0.139 4.479 4.340 0.000 0.000 0.262 1259 R C 0.074 176.213 176.300 -0.269 0.000 0.943 1259 R CA 0.043 56.027 56.100 -0.193 0.000 1.081 1259 R CB 0.560 30.731 30.300 -0.214 0.000 1.166 1259 R HN 0.025 nan 8.270 nan 0.000 0.534 1260 Q N -0.014 119.574 119.800 -0.353 0.000 2.416 1260 Q HA 0.330 4.670 4.340 0.000 0.000 0.279 1260 Q C -0.454 175.476 176.000 -0.117 0.000 1.101 1260 Q CA -0.875 54.695 55.803 -0.388 0.000 0.830 1260 Q CB 2.461 30.593 28.738 -1.010 0.000 1.402 1260 Q HN -0.104 nan 8.270 nan 0.000 0.445 1261 V N 2.133 122.050 119.914 0.004 0.000 3.003 1261 V HA 0.176 4.297 4.120 0.000 0.000 0.305 1261 V C -1.954 174.272 176.094 0.220 0.000 1.078 1261 V CA -1.400 60.973 62.300 0.122 0.000 1.083 1261 V CB 1.004 32.904 31.823 0.127 0.000 1.039 1261 V HN 0.642 nan 8.190 nan 0.000 0.481 1262 P HA 0.069 nan 4.420 nan 0.000 0.266 1262 P C -0.703 176.776 177.300 0.298 0.000 1.186 1262 P CA 0.308 63.558 63.100 0.250 0.000 0.767 1262 P CB 0.270 32.079 31.700 0.182 0.000 0.820 1263 A N 2.510 125.500 122.820 0.283 0.000 2.351 1263 A HA 0.575 4.895 4.320 0.000 0.000 0.257 1263 A C 0.419 178.025 177.584 0.036 0.000 1.087 1263 A CA 0.243 52.390 52.037 0.183 0.000 0.798 1263 A CB 0.053 18.947 19.000 -0.178 0.000 1.033 1263 A HN 0.598 nan 8.150 nan 0.000 0.488 1264 S N 0.791 116.549 115.700 0.097 0.000 2.685 1264 S HA 0.459 4.929 4.470 0.000 0.000 0.282 1264 S C 0.706 175.375 174.600 0.114 0.000 1.159 1264 S CA -0.068 58.182 58.200 0.084 0.000 0.833 1264 S CB 0.849 64.186 63.200 0.228 0.000 1.151 1264 S HN 1.025 nan 8.310 nan 0.000 0.485 1265 M N -0.597 118.980 119.600 -0.038 0.000 2.632 1265 M HA 0.237 4.717 4.480 0.000 0.000 0.256 1265 M C 0.157 176.368 176.300 -0.149 0.000 1.080 1265 M CA 1.363 56.605 55.300 -0.098 0.000 1.084 1265 M CB -1.051 31.338 32.600 -0.351 0.000 1.439 1265 M HN 0.554 nan 8.290 nan 0.000 0.509 1266 F N 0.786 120.821 119.950 0.141 0.000 2.727 1266 F HA 0.262 4.789 4.527 0.000 0.000 0.302 1266 F C 0.399 176.263 175.800 0.106 0.000 1.097 1266 F CA -0.464 57.597 58.000 0.102 0.000 1.330 1266 F CB 0.107 39.160 39.000 0.088 0.000 1.084 1266 F HN 0.125 nan 8.300 nan 0.000 0.578 1267 D N 0.074 120.646 120.400 0.286 0.000 2.272 1267 D HA 0.152 4.792 4.640 0.000 0.000 0.247 1267 D C 0.274 176.472 176.300 -0.170 0.000 0.990 1267 D CA 0.005 54.109 54.000 0.172 0.000 0.931 1267 D CB 1.598 42.560 40.800 0.271 0.000 1.195 1267 D HN 0.128 nan 8.370 nan 0.000 0.477 1268 D N -0.595 119.586 120.400 -0.365 0.000 2.516 1268 D HA -0.058 4.583 4.640 0.000 0.000 0.241 1268 D C 1.300 177.236 176.300 -0.606 0.000 1.246 1268 D CA -0.334 53.264 54.000 -0.671 0.000 0.808 1268 D CB -0.599 39.991 40.800 -0.349 0.000 1.147 1268 D HN 0.641 nan 8.370 nan 0.000 0.527 1269 W N 1.396 122.597 121.300 -0.165 0.000 2.465 1269 W HA 0.041 4.701 4.660 0.000 0.000 0.268 1269 W C 1.105 177.622 176.519 -0.004 0.000 1.242 1269 W CA 0.206 57.523 57.345 -0.047 0.000 1.248 1269 W CB -1.329 28.162 29.460 0.052 0.000 1.118 1269 W HN 0.126 nan 8.180 nan 0.000 0.587 1270 W N 2.094 122.971 121.300 -0.706 0.000 3.139 1270 W HA 0.339 4.999 4.660 0.000 0.000 0.260 1270 W C 0.259 176.631 176.519 -0.246 0.000 1.312 1270 W CA -0.343 56.673 57.345 -0.549 0.000 1.606 1270 W CB -0.800 28.012 29.460 -1.081 0.000 1.118 1270 W HN -0.247 nan 8.180 nan 0.000 0.675 1271 K N 0.000 120.008 120.400 -0.653 0.000 2.780 1271 K HA 0.000 4.320 4.320 0.000 0.000 0.191 1271 K CA 0.000 55.962 56.287 -0.542 0.000 0.838 1271 K CB 0.000 32.001 32.500 -0.833 0.000 1.064 1271 K HN 0.000 nan 8.250 nan 0.000 0.543