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 1qez_1_A DATA FIRST_RESID 1002 DATA SEQUENCE KLSPGKNAPD VVNVLVEIPQ GSNIKYEYDD EEGVIKVDRV LYTSMNYPFN DATA SEQUENCE YGFIPGTLEE DGDPLDVLVI TNYQLYPGSV IEVRPIGILY MKDEEGEDAK DATA SEQUENCE IVAVPKDKTD PSFSNIKDIN DLPQATKNKI VHFFEHYKEL EPGKYVKISG DATA SEQUENCE WGSATEAKNR IQLAIKRVSG 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 1002 K HA 0.000 nan 4.320 nan 0.000 0.191 1002 K C 0.000 176.604 176.600 0.007 0.000 0.988 1002 K CA 0.000 56.301 56.287 0.023 0.000 0.838 1002 K CB 0.000 32.517 32.500 0.028 0.000 1.064 1003 L N 1.655 122.882 121.223 0.006 0.000 2.370 1003 L HA 0.788 5.123 4.340 -0.008 0.000 0.266 1003 L C 0.215 177.082 176.870 -0.005 0.000 1.002 1003 L CA -0.965 53.865 54.840 -0.017 0.000 0.818 1003 L CB 2.517 44.546 42.059 -0.050 0.000 1.325 1003 L HN 0.405 nan 8.230 nan 0.000 0.418 1004 S N 0.350 116.040 115.700 -0.017 0.000 2.715 1004 S HA 0.630 5.095 4.470 -0.008 0.000 0.307 1004 S C -2.442 172.145 174.600 -0.021 0.000 1.119 1004 S CA -1.355 56.840 58.200 -0.009 0.000 0.937 1004 S CB 1.912 65.107 63.200 -0.008 0.000 1.150 1004 S HN 0.368 nan 8.310 nan 0.000 0.521 1005 P HA 0.270 nan 4.420 nan 0.000 0.229 1005 P C 0.571 177.853 177.300 -0.029 0.000 1.160 1005 P CA 1.133 64.220 63.100 -0.021 0.000 0.777 1005 P CB -0.339 31.357 31.700 -0.007 0.000 0.814 1006 G N -2.023 106.763 108.800 -0.024 0.000 2.627 1006 G HA2 0.176 4.132 3.960 -0.008 0.000 0.680 1006 G HA3 0.176 4.132 3.960 -0.008 0.000 0.680 1006 G C 0.641 175.531 174.900 -0.016 0.000 1.341 1006 G CA -0.209 44.877 45.100 -0.024 0.000 0.835 1006 G HN 0.137 nan 8.290 nan 0.000 0.643 1007 K N -0.261 120.130 120.400 -0.014 0.000 2.280 1007 K HA -0.008 4.307 4.320 -0.008 0.000 0.202 1007 K C 1.541 178.135 176.600 -0.009 0.000 1.047 1007 K CA 2.135 58.416 56.287 -0.010 0.000 0.942 1007 K CB -0.265 32.229 32.500 -0.009 0.000 0.739 1007 K HN 0.603 nan 8.250 nan 0.000 0.457 1008 N N -0.343 118.351 118.700 -0.011 0.000 2.238 1008 N HA 0.319 5.054 4.740 -0.008 0.000 0.222 1008 N C -0.081 175.423 175.510 -0.010 0.000 1.133 1008 N CA 0.302 53.347 53.050 -0.009 0.000 0.854 1008 N CB 0.705 39.187 38.487 -0.009 0.000 1.041 1008 N HN 0.559 nan 8.380 nan 0.000 0.510 1009 A N 1.504 124.317 122.820 -0.012 0.000 2.531 1009 A HA 0.234 4.549 4.320 -0.008 0.000 0.236 1009 A C -1.159 176.421 177.584 -0.008 0.000 1.062 1009 A CA -0.509 51.521 52.037 -0.012 0.000 0.760 1009 A CB 0.216 19.209 19.000 -0.011 0.000 0.995 1009 A HN 0.100 nan 8.150 nan 0.000 0.501 1010 P HA 0.100 nan 4.420 nan 0.000 0.262 1010 P C 0.062 177.355 177.300 -0.013 0.000 1.304 1010 P CA 0.117 63.211 63.100 -0.011 0.000 0.859 1010 P CB 0.454 32.149 31.700 -0.008 0.000 1.310 1011 D N -0.017 120.377 120.400 -0.010 0.000 2.178 1011 D HA -0.010 4.626 4.640 -0.008 0.000 0.202 1011 D C 0.475 176.767 176.300 -0.014 0.000 0.974 1011 D CA 1.143 55.137 54.000 -0.009 0.000 0.841 1011 D CB 0.533 41.330 40.800 -0.005 0.000 0.953 1011 D HN 0.076 nan 8.370 nan 0.000 0.478 1012 V N 1.099 121.003 119.914 -0.017 0.000 2.668 1012 V HA 0.270 4.385 4.120 -0.008 0.000 0.304 1012 V C -0.315 175.761 176.094 -0.029 0.000 1.071 1012 V CA -0.807 61.480 62.300 -0.022 0.000 0.894 1012 V CB 2.529 34.342 31.823 -0.017 0.000 1.008 1012 V HN -0.040 nan 8.190 nan 0.000 0.425 1013 V N 1.795 121.685 119.914 -0.040 0.000 3.001 1013 V HA 0.752 4.867 4.120 -0.008 0.000 0.314 1013 V C -0.490 175.565 176.094 -0.065 0.000 1.099 1013 V CA -1.011 61.260 62.300 -0.048 0.000 0.989 1013 V CB 2.422 34.216 31.823 -0.049 0.000 1.040 1013 V HN 0.682 nan 8.190 nan 0.000 0.434 1014 N N 1.070 119.725 118.700 -0.075 0.000 2.514 1014 N HA 0.617 5.352 4.740 -0.008 0.000 0.277 1014 N C -0.812 174.608 175.510 -0.150 0.000 1.126 1014 N CA -0.145 52.843 53.050 -0.102 0.000 0.978 1014 N CB 1.648 40.075 38.487 -0.100 0.000 1.106 1014 N HN 0.679 nan 8.380 nan 0.000 0.461 1015 V N 2.897 122.703 119.914 -0.180 0.000 2.483 1015 V HA 0.304 4.419 4.120 -0.008 0.000 0.297 1015 V C -0.050 175.855 176.094 -0.315 0.000 1.027 1015 V CA -0.841 61.307 62.300 -0.253 0.000 0.855 1015 V CB 2.040 33.746 31.823 -0.195 0.000 0.995 1015 V HN 0.486 nan 8.190 nan 0.000 0.424 1016 L N 6.177 127.081 121.223 -0.532 0.000 2.261 1016 L HA 0.502 4.838 4.340 -0.008 0.000 0.289 1016 L C -0.234 176.392 176.870 -0.406 0.000 1.059 1016 L CA -0.230 54.288 54.840 -0.536 0.000 0.816 1016 L CB 1.152 42.690 42.059 -0.868 0.000 1.191 1016 L HN 0.480 nan 8.230 nan 0.000 0.431 1017 V N 5.898 125.686 119.914 -0.209 0.000 2.572 1017 V HA 0.060 4.176 4.120 -0.008 0.000 0.291 1017 V C 0.730 176.810 176.094 -0.023 0.000 1.039 1017 V CA 0.282 62.524 62.300 -0.096 0.000 1.055 1017 V CB 1.209 33.004 31.823 -0.046 0.000 0.969 1017 V HN 0.905 nan 8.190 nan 0.000 0.482 1018 E N 3.474 123.719 120.200 0.075 0.000 2.288 1018 E HA 0.329 4.674 4.350 -0.008 0.000 0.200 1018 E C -0.113 176.564 176.600 0.128 0.000 0.880 1018 E CA 0.163 56.665 56.400 0.169 0.000 0.971 1018 E CB 0.661 30.563 29.700 0.337 0.000 0.954 1018 E HN 0.591 nan 8.360 nan 0.000 0.489 1019 I N 3.815 124.451 120.570 0.111 0.000 2.382 1019 I HA 0.265 4.430 4.170 -0.008 0.000 0.285 1019 I C -2.455 173.633 176.117 -0.047 0.000 1.007 1019 I CA -2.562 58.729 61.300 -0.015 0.000 1.142 1019 I CB 1.589 39.365 38.000 -0.374 0.000 1.289 1019 I HN -0.152 nan 8.210 nan 0.000 0.453 1020 P HA -0.001 nan 4.420 nan 0.000 0.272 1020 P C -0.766 176.493 177.300 -0.069 0.000 1.223 1020 P CA -0.318 62.744 63.100 -0.063 0.000 0.784 1020 P CB 0.704 32.344 31.700 -0.100 0.000 0.923 1021 Q N 1.011 120.771 119.800 -0.067 0.000 2.361 1021 Q HA 0.260 4.595 4.340 -0.008 0.000 0.276 1021 Q C 1.105 177.057 176.000 -0.080 0.000 1.022 1021 Q CA 1.037 56.786 55.803 -0.090 0.000 0.898 1021 Q CB -0.431 28.253 28.738 -0.091 0.000 1.246 1021 Q HN 0.840 nan 8.270 nan 0.000 0.410 1022 G N 2.146 110.887 108.800 -0.099 0.000 2.253 1022 G HA2 -0.320 3.636 3.960 -0.008 0.000 0.251 1022 G HA3 -0.320 3.636 3.960 -0.008 0.000 0.251 1022 G C 0.213 175.105 174.900 -0.014 0.000 0.998 1022 G CA 0.296 45.358 45.100 -0.064 0.000 0.621 1022 G HN 0.813 nan 8.290 nan 0.000 0.524 1023 S N 1.034 116.740 115.700 0.010 0.000 2.579 1023 S HA 0.435 4.901 4.470 -0.008 0.000 0.275 1023 S C 1.267 175.962 174.600 0.159 0.000 1.345 1023 S CA 0.708 58.949 58.200 0.068 0.000 1.031 1023 S CB 0.521 63.753 63.200 0.054 0.000 0.892 1023 S HN 0.957 nan 8.310 nan 0.000 0.529 1024 N N 3.496 122.280 118.700 0.141 0.000 2.241 1024 N HA 0.158 4.893 4.740 -0.008 0.000 0.238 1024 N C -0.766 174.828 175.510 0.139 0.000 1.244 1024 N CA -0.172 52.983 53.050 0.174 0.000 0.880 1024 N CB 0.036 38.590 38.487 0.111 0.000 1.179 1024 N HN 0.513 nan 8.380 nan 0.000 0.513 1025 I N 1.030 121.641 120.570 0.068 0.000 2.389 1025 I HA 0.229 4.394 4.170 -0.008 0.000 0.288 1025 I C -0.010 176.004 176.117 -0.171 0.000 0.999 1025 I CA -0.769 60.469 61.300 -0.104 0.000 1.129 1025 I CB 2.177 40.001 38.000 -0.293 0.000 1.288 1025 I HN -0.121 nan 8.210 nan 0.000 0.444 1026 K N 6.923 127.257 120.400 -0.111 0.000 2.219 1026 K HA 0.263 4.579 4.320 -0.008 0.000 0.280 1026 K C -1.193 175.327 176.600 -0.134 0.000 1.104 1026 K CA -0.286 55.959 56.287 -0.070 0.000 0.925 1026 K CB 0.264 32.810 32.500 0.077 0.000 1.261 1026 K HN 0.362 nan 8.250 nan 0.000 0.445 1027 Y N 1.806 122.101 120.300 -0.008 0.000 2.307 1027 Y HA 0.193 4.739 4.550 -0.007 0.000 0.324 1027 Y C 0.385 176.340 175.900 0.092 0.000 1.238 1027 Y CA -0.037 58.089 58.100 0.045 0.000 1.280 1027 Y CB 1.144 39.632 38.460 0.047 0.000 1.248 1027 Y HN 0.461 nan 8.280 nan 0.000 0.508 1028 E N 1.314 121.689 120.200 0.292 0.000 2.278 1028 E HA 0.096 4.441 4.350 -0.008 0.000 0.272 1028 E C -1.918 174.837 176.600 0.258 0.000 0.890 1028 E CA -0.964 55.590 56.400 0.257 0.000 0.770 1028 E CB 1.853 31.650 29.700 0.161 0.000 1.212 1028 E HN 0.570 nan 8.360 nan 0.000 0.415 1029 Y N 3.114 123.545 120.300 0.218 0.000 2.402 1029 Y HA 0.082 4.628 4.550 -0.007 0.000 0.333 1029 Y C -0.277 175.695 175.900 0.120 0.000 1.076 1029 Y CA 0.059 58.280 58.100 0.202 0.000 1.299 1029 Y CB 0.650 39.317 38.460 0.345 0.000 1.197 1029 Y HN 0.338 nan 8.280 nan 0.000 0.517 1030 D N 5.250 125.300 120.400 -0.584 0.000 2.454 1030 D HA 0.081 4.716 4.640 -0.008 0.000 0.225 1030 D C 0.118 176.056 176.300 -0.603 0.000 1.081 1030 D CA -0.350 53.409 54.000 -0.401 0.000 0.864 1030 D CB 0.812 41.477 40.800 -0.225 0.000 1.040 1030 D HN 0.791 nan 8.370 nan 0.000 0.517 1031 D N 2.960 123.202 120.400 -0.263 0.000 2.182 1031 D HA -0.217 4.418 4.640 -0.008 0.000 0.201 1031 D C 1.336 177.623 176.300 -0.022 0.000 0.986 1031 D CA 1.164 55.182 54.000 0.029 0.000 0.847 1031 D CB 0.140 41.060 40.800 0.200 0.000 0.942 1031 D HN 0.525 nan 8.370 nan 0.000 0.467 1032 E N 1.047 121.213 120.200 -0.057 0.000 1.998 1032 E HA -0.178 4.168 4.350 -0.008 0.000 0.196 1032 E C 2.008 178.580 176.600 -0.047 0.000 1.003 1032 E CA 1.186 57.565 56.400 -0.035 0.000 0.829 1032 E CB -0.353 29.326 29.700 -0.036 0.000 0.777 1032 E HN 0.459 nan 8.360 nan 0.000 0.460 1033 E N 0.078 120.231 120.200 -0.078 0.000 2.268 1033 E HA -0.074 4.271 4.350 -0.008 0.000 0.195 1033 E C 1.149 177.702 176.600 -0.079 0.000 0.995 1033 E CA 0.707 57.067 56.400 -0.067 0.000 0.836 1033 E CB -0.110 29.549 29.700 -0.069 0.000 0.763 1033 E HN 0.499 nan 8.360 nan 0.000 0.491 1034 G N 1.404 110.111 108.800 -0.154 0.000 2.198 1034 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.257 1034 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.257 1034 G C 0.286 175.103 174.900 -0.138 0.000 1.042 1034 G CA 0.482 45.507 45.100 -0.125 0.000 0.791 1034 G HN 0.312 nan 8.290 nan 0.000 0.502 1035 V N -2.872 116.882 119.914 -0.266 0.000 3.141 1035 V HA 0.818 4.933 4.120 -0.008 0.000 0.312 1035 V C 0.425 176.436 176.094 -0.139 0.000 1.157 1035 V CA -1.985 60.246 62.300 -0.115 0.000 1.041 1035 V CB 2.103 33.900 31.823 -0.044 0.000 1.071 1035 V HN 0.160 nan 8.190 nan 0.000 0.441 1036 I N 2.098 122.691 120.570 0.038 0.000 2.312 1036 I HA 0.433 4.598 4.170 -0.008 0.000 0.291 1036 I C 0.264 176.468 176.117 0.146 0.000 1.031 1036 I CA -0.027 61.348 61.300 0.125 0.000 1.293 1036 I CB 0.855 38.928 38.000 0.123 0.000 1.403 1036 I HN 0.748 nan 8.210 nan 0.000 0.484 1037 K N 4.867 125.355 120.400 0.145 0.000 2.138 1037 K HA 0.471 4.787 4.320 -0.008 0.000 0.263 1037 K C -0.660 176.044 176.600 0.172 0.000 0.965 1037 K CA -0.765 55.600 56.287 0.131 0.000 0.868 1037 K CB 2.543 35.076 32.500 0.056 0.000 1.083 1037 K HN 0.234 nan 8.250 nan 0.000 0.443 1038 V N 3.379 123.353 119.914 0.101 0.000 2.356 1038 V HA -0.050 4.065 4.120 -0.008 0.000 0.258 1038 V C 0.968 177.043 176.094 -0.031 0.000 1.065 1038 V CA 0.252 62.525 62.300 -0.046 0.000 0.935 1038 V CB 0.628 32.398 31.823 -0.087 0.000 1.061 1038 V HN 0.834 nan 8.190 nan 0.000 0.484 1039 D N 4.439 124.822 120.400 -0.029 0.000 2.077 1039 D HA -0.032 4.604 4.640 -0.008 0.000 0.196 1039 D C 0.956 177.251 176.300 -0.009 0.000 0.986 1039 D CA 1.246 55.245 54.000 -0.003 0.000 0.829 1039 D CB 0.359 41.168 40.800 0.015 0.000 0.983 1039 D HN 0.701 nan 8.370 nan 0.000 0.453 1040 R N -1.822 118.662 120.500 -0.026 0.000 2.739 1040 R HA 0.365 4.701 4.340 -0.008 0.000 0.266 1040 R C -2.021 174.291 176.300 0.019 0.000 1.044 1040 R CA -0.887 55.225 56.100 0.020 0.000 0.885 1040 R CB 0.832 31.151 30.300 0.033 0.000 1.260 1040 R HN -0.145 nan 8.270 nan 0.000 0.477 1041 V N 3.808 123.771 119.914 0.082 0.000 2.368 1041 V HA 0.213 4.328 4.120 -0.008 0.000 0.266 1041 V C 0.952 177.161 176.094 0.192 0.000 1.045 1041 V CA -0.728 61.623 62.300 0.085 0.000 0.899 1041 V CB 1.017 32.875 31.823 0.059 0.000 1.006 1041 V HN 0.562 nan 8.190 nan 0.000 0.470 1042 L N 5.849 127.165 121.223 0.154 0.000 2.769 1042 L HA -0.133 4.202 4.340 -0.008 0.000 0.293 1042 L C 1.083 178.113 176.870 0.265 0.000 1.224 1042 L CA 0.356 55.289 54.840 0.156 0.000 0.906 1042 L CB -0.197 41.958 42.059 0.160 0.000 1.193 1042 L HN 0.674 nan 8.230 nan 0.000 0.488 1043 Y N 0.803 121.094 120.300 -0.015 0.000 2.509 1043 Y HA -0.051 4.495 4.550 -0.008 0.000 0.293 1043 Y C 1.732 177.624 175.900 -0.012 0.000 1.133 1043 Y CA 0.006 58.094 58.100 -0.020 0.000 1.283 1043 Y CB -0.790 37.646 38.460 -0.039 0.000 1.001 1043 Y HN 0.592 nan 8.280 nan 0.000 0.555 1044 T N -3.712 110.931 114.554 0.148 0.000 2.943 1044 T HA 0.298 4.643 4.350 -0.008 0.000 0.284 1044 T C 0.535 175.286 174.700 0.086 0.000 1.015 1044 T CA -0.882 61.272 62.100 0.091 0.000 1.042 1044 T CB 2.059 70.961 68.868 0.056 0.000 1.055 1044 T HN -0.054 nan 8.240 nan 0.000 0.500 1045 S N 1.564 117.305 115.700 0.069 0.000 3.811 1045 S HA 0.327 4.792 4.470 -0.008 0.000 0.205 1045 S C -0.063 174.580 174.600 0.071 0.000 1.445 1045 S CA -0.651 57.586 58.200 0.062 0.000 1.097 1045 S CB -1.479 61.747 63.200 0.043 0.000 1.350 1045 S HN 0.546 nan 8.310 nan 0.000 0.471 1046 M N 2.205 121.862 119.600 0.095 0.000 2.755 1046 M HA 0.563 5.038 4.480 -0.008 0.000 0.298 1046 M C -0.652 175.717 176.300 0.115 0.000 1.251 1046 M CA -0.984 54.389 55.300 0.121 0.000 0.817 1046 M CB 1.903 34.613 32.600 0.182 0.000 1.760 1046 M HN 0.339 nan 8.290 nan 0.000 0.473 1047 N N -0.291 118.447 118.700 0.063 0.000 2.405 1047 N HA 0.291 5.027 4.740 -0.008 0.000 0.274 1047 N C -2.018 173.257 175.510 -0.391 0.000 1.170 1047 N CA -0.695 52.339 53.050 -0.027 0.000 0.848 1047 N CB 1.186 39.663 38.487 -0.018 0.000 1.629 1047 N HN 0.501 nan 8.380 nan 0.000 0.481 1048 Y N 1.215 121.168 120.300 -0.578 0.000 2.745 1048 Y HA 0.084 4.629 4.550 -0.008 0.000 0.335 1048 Y C -1.129 174.129 175.900 -1.069 0.000 1.212 1048 Y CA -0.674 56.705 58.100 -1.202 0.000 1.535 1048 Y CB 0.372 38.336 38.460 -0.826 0.000 1.220 1048 Y HN 0.416 nan 8.280 nan 0.000 0.531 1049 P HA 0.045 nan 4.420 nan 0.000 0.255 1049 P C -1.059 176.026 177.300 -0.359 0.000 1.427 1049 P CA 0.471 63.194 63.100 -0.629 0.000 0.863 1049 P CB -0.399 31.029 31.700 -0.454 0.000 1.444 1050 F N -3.793 116.070 119.950 -0.146 0.000 2.842 1050 F HA 0.393 4.915 4.527 -0.009 0.000 0.319 1050 F C -1.077 174.706 175.800 -0.027 0.000 1.159 1050 F CA -1.673 56.278 58.000 -0.081 0.000 0.902 1050 F CB -0.057 38.921 39.000 -0.037 0.000 1.311 1050 F HN -0.396 nan 8.300 nan 0.000 0.453 1051 N N 0.969 119.816 118.700 0.246 0.000 2.488 1051 N HA 0.199 4.935 4.740 -0.008 0.000 0.274 1051 N C -1.753 173.964 175.510 0.345 0.000 1.111 1051 N CA -0.076 53.072 53.050 0.163 0.000 0.974 1051 N CB 1.422 39.927 38.487 0.029 0.000 1.089 1051 N HN 0.753 nan 8.380 nan 0.000 0.465 1052 Y N 0.677 121.079 120.300 0.170 0.000 2.409 1052 Y HA 0.623 5.168 4.550 -0.008 0.000 0.339 1052 Y C 0.310 176.272 175.900 0.103 0.000 1.033 1052 Y CA -0.230 58.002 58.100 0.221 0.000 1.094 1052 Y CB 1.322 39.955 38.460 0.288 0.000 1.210 1052 Y HN 0.618 nan 8.280 nan 0.000 0.456 1053 G N 3.473 112.021 108.800 -0.419 0.000 2.490 1053 G HA2 0.449 4.404 3.960 -0.008 0.000 0.308 1053 G HA3 0.449 4.404 3.960 -0.008 0.000 0.308 1053 G C -2.070 172.676 174.900 -0.257 0.000 1.286 1053 G CA -0.536 44.429 45.100 -0.225 0.000 0.825 1053 G HN 0.818 nan 8.290 nan 0.000 0.479 1054 F N -1.311 118.527 119.950 -0.187 0.000 2.613 1054 F HA 0.817 5.341 4.527 -0.005 0.000 0.314 1054 F C -0.718 175.013 175.800 -0.115 0.000 1.075 1054 F CA -1.692 56.218 58.000 -0.150 0.000 0.945 1054 F CB 1.373 40.331 39.000 -0.071 0.000 1.310 1054 F HN 0.391 nan 8.300 nan 0.000 0.467 1055 I N 4.352 124.964 120.570 0.071 0.000 2.322 1055 I HA 0.260 4.425 4.170 -0.008 0.000 0.292 1055 I C -2.103 174.108 176.117 0.157 0.000 1.060 1055 I CA -1.916 59.380 61.300 -0.007 0.000 1.309 1055 I CB 0.759 38.759 38.000 -0.000 0.000 1.415 1055 I HN 0.334 nan 8.210 nan 0.000 0.492 1056 P HA 0.040 nan 4.420 nan 0.000 0.269 1056 P C 0.686 178.055 177.300 0.114 0.000 1.209 1056 P CA 0.349 63.562 63.100 0.190 0.000 0.776 1056 P CB 0.792 32.510 31.700 0.031 0.000 0.876 1057 G N 0.691 109.563 108.800 0.120 0.000 2.160 1057 G HA2 -0.156 3.799 3.960 -0.008 0.000 0.244 1057 G HA3 -0.156 3.799 3.960 -0.008 0.000 0.244 1057 G C 0.096 175.026 174.900 0.051 0.000 1.022 1057 G CA 0.363 45.502 45.100 0.065 0.000 0.741 1057 G HN 0.939 nan 8.290 nan 0.000 0.508 1058 T N -2.735 111.857 114.554 0.064 0.000 2.906 1058 T HA 0.791 5.136 4.350 -0.008 0.000 0.295 1058 T C -0.840 173.877 174.700 0.029 0.000 1.061 1058 T CA -0.744 61.381 62.100 0.042 0.000 1.000 1058 T CB 2.861 71.756 68.868 0.045 0.000 1.103 1058 T HN 1.371 nan 8.240 nan 0.000 0.486 1059 L N 0.935 122.167 121.223 0.016 0.000 2.464 1059 L HA 0.657 4.992 4.340 -0.008 0.000 0.266 1059 L C -0.854 176.018 176.870 0.004 0.000 0.965 1059 L CA -0.363 54.480 54.840 0.005 0.000 0.833 1059 L CB 1.987 44.048 42.059 0.003 0.000 1.296 1059 L HN 0.765 nan 8.230 nan 0.000 0.405 1060 E N 2.365 122.566 120.200 0.001 0.000 2.254 1060 E HA 0.242 4.587 4.350 -0.008 0.000 0.258 1060 E C 0.026 176.626 176.600 0.000 0.000 1.033 1060 E CA -0.463 55.938 56.400 0.002 0.000 0.893 1060 E CB 1.463 31.164 29.700 0.002 0.000 1.204 1060 E HN 0.676 nan 8.360 nan 0.000 0.425 1061 E N 0.366 120.567 120.200 0.003 0.000 2.267 1061 E HA -0.201 4.145 4.350 -0.008 0.000 0.197 1061 E C 0.546 177.145 176.600 -0.003 0.000 0.998 1061 E CA 1.247 57.648 56.400 0.001 0.000 0.830 1061 E CB 0.101 29.802 29.700 0.002 0.000 0.751 1061 E HN 0.345 nan 8.360 nan 0.000 0.491 1062 D N -1.364 119.033 120.400 -0.004 0.000 2.328 1062 D HA 0.049 4.684 4.640 -0.008 0.000 0.226 1062 D C 1.202 177.496 176.300 -0.010 0.000 1.066 1062 D CA 0.620 54.616 54.000 -0.007 0.000 0.861 1062 D CB 0.084 40.879 40.800 -0.007 0.000 0.912 1062 D HN 0.148 nan 8.370 nan 0.000 0.521 1063 G N -0.380 108.414 108.800 -0.010 0.000 2.184 1063 G HA2 -0.257 3.698 3.960 -0.008 0.000 0.264 1063 G HA3 -0.257 3.698 3.960 -0.008 0.000 0.264 1063 G C -0.238 174.648 174.900 -0.023 0.000 0.975 1063 G CA 0.355 45.447 45.100 -0.014 0.000 0.642 1063 G HN 0.453 nan 8.290 nan 0.000 0.536 1064 D N 0.611 120.997 120.400 -0.024 0.000 2.299 1064 D HA 0.580 5.215 4.640 -0.008 0.000 0.243 1064 D C -2.248 174.026 176.300 -0.043 0.000 0.982 1064 D CA -1.548 52.425 54.000 -0.045 0.000 0.924 1064 D CB 1.697 42.477 40.800 -0.032 0.000 1.238 1064 D HN 0.037 nan 8.370 nan 0.000 0.484 1065 P HA 0.091 nan 4.420 nan 0.000 0.272 1065 P C -0.285 177.025 177.300 0.016 0.000 1.240 1065 P CA -0.677 62.404 63.100 -0.033 0.000 0.791 1065 P CB 0.528 32.172 31.700 -0.093 0.000 0.978 1066 L N 2.421 123.673 121.223 0.048 0.000 2.360 1066 L HA 0.176 4.511 4.340 -0.008 0.000 0.276 1066 L C -0.083 176.811 176.870 0.039 0.000 1.121 1066 L CA 0.400 55.256 54.840 0.028 0.000 0.845 1066 L CB -0.744 41.320 42.059 0.008 0.000 1.143 1066 L HN 0.256 nan 8.230 nan 0.000 0.452 1067 D N 3.775 124.173 120.400 -0.004 0.000 2.329 1067 D HA 0.453 5.089 4.640 -0.008 0.000 0.246 1067 D C -0.667 175.530 176.300 -0.172 0.000 1.111 1067 D CA -0.040 53.906 54.000 -0.091 0.000 0.941 1067 D CB 1.780 42.549 40.800 -0.052 0.000 1.169 1067 D HN 0.311 nan 8.370 nan 0.000 0.441 1068 V N 1.393 121.123 119.914 -0.307 0.000 2.760 1068 V HA 0.216 4.331 4.120 -0.008 0.000 0.309 1068 V C -0.696 175.205 176.094 -0.321 0.000 1.077 1068 V CA -0.868 61.276 62.300 -0.261 0.000 0.910 1068 V CB 2.048 33.750 31.823 -0.202 0.000 1.008 1068 V HN 0.258 nan 8.190 nan 0.000 0.424 1069 L N 4.758 125.803 121.223 -0.296 0.000 2.297 1069 L HA 0.455 4.790 4.340 -0.008 0.000 0.277 1069 L C -0.043 176.680 176.870 -0.244 0.000 1.040 1069 L CA -0.002 54.577 54.840 -0.436 0.000 0.867 1069 L CB 1.339 42.922 42.059 -0.793 0.000 1.244 1069 L HN 0.474 nan 8.230 nan 0.000 0.433 1070 V N 4.936 124.782 119.914 -0.114 0.000 2.427 1070 V HA 0.261 4.377 4.120 -0.008 0.000 0.268 1070 V C 0.619 176.646 176.094 -0.112 0.000 1.046 1070 V CA -0.253 61.973 62.300 -0.124 0.000 0.970 1070 V CB 0.762 32.519 31.823 -0.111 0.000 1.001 1070 V HN 0.442 nan 8.190 nan 0.000 0.476 1071 I N 6.275 126.718 120.570 -0.212 0.000 2.304 1071 I HA 0.494 4.659 4.170 -0.008 0.000 0.291 1071 I C 0.551 176.335 176.117 -0.555 0.000 1.018 1071 I CA 0.280 61.435 61.300 -0.241 0.000 1.260 1071 I CB 1.290 39.186 38.000 -0.173 0.000 1.390 1071 I HN 0.866 nan 8.210 nan 0.000 0.475 1072 T N 1.373 115.667 114.554 -0.434 0.000 2.754 1072 T HA 0.372 4.717 4.350 -0.008 0.000 0.296 1072 T C -0.423 174.104 174.700 -0.288 0.000 1.205 1072 T CA -1.002 60.754 62.100 -0.574 0.000 1.009 1072 T CB 1.444 69.624 68.868 -1.146 0.000 1.368 1072 T HN 0.503 nan 8.240 nan 0.000 0.509 1073 N N -0.166 118.374 118.700 -0.267 0.000 2.467 1073 N HA 0.416 5.151 4.740 -0.008 0.000 0.278 1073 N C -1.028 174.509 175.510 0.045 0.000 1.306 1073 N CA -0.733 52.306 53.050 -0.019 0.000 0.905 1073 N CB -0.038 38.533 38.487 0.141 0.000 1.236 1073 N HN 0.746 nan 8.380 nan 0.000 0.509 1074 Y N -2.496 117.843 120.300 0.066 0.000 2.656 1074 Y HA 0.469 5.019 4.550 -0.001 0.000 0.334 1074 Y C -1.273 174.624 175.900 -0.005 0.000 1.179 1074 Y CA -1.675 56.441 58.100 0.026 0.000 1.050 1074 Y CB 0.915 39.398 38.460 0.038 0.000 1.308 1074 Y HN -0.064 nan 8.280 nan 0.000 0.456 1075 Q N 2.236 122.116 119.800 0.133 0.000 2.214 1075 Q HA 0.783 5.118 4.340 -0.008 0.000 0.251 1075 Q C -1.246 174.775 176.000 0.035 0.000 0.936 1075 Q CA -0.957 54.854 55.803 0.015 0.000 0.894 1075 Q CB 2.420 31.112 28.738 -0.077 0.000 1.252 1075 Q HN 0.654 nan 8.270 nan 0.000 0.448 1076 L N 0.890 122.107 121.223 -0.010 0.000 2.322 1076 L HA 0.485 4.821 4.340 -0.008 0.000 0.269 1076 L C -0.797 176.018 176.870 -0.091 0.000 1.012 1076 L CA -1.295 53.558 54.840 0.021 0.000 0.815 1076 L CB 0.907 43.009 42.059 0.072 0.000 1.295 1076 L HN 0.601 nan 8.230 nan 0.000 0.438 1077 Y N 1.074 121.368 120.300 -0.009 0.000 2.319 1077 Y HA 0.201 4.745 4.550 -0.010 0.000 0.328 1077 Y C -1.904 173.955 175.900 -0.068 0.000 1.133 1077 Y CA -1.783 56.292 58.100 -0.041 0.000 1.265 1077 Y CB 0.266 38.704 38.460 -0.037 0.000 1.218 1077 Y HN 0.283 nan 8.280 nan 0.000 0.508 1078 P HA 0.039 nan 4.420 nan 0.000 0.262 1078 P C 0.675 177.977 177.300 0.004 0.000 1.182 1078 P CA 1.451 64.515 63.100 -0.060 0.000 0.761 1078 P CB 0.485 32.028 31.700 -0.261 0.000 0.795 1079 G N 1.652 110.453 108.800 0.002 0.000 2.175 1079 G HA2 -0.214 3.742 3.960 -0.008 0.000 0.244 1079 G HA3 -0.214 3.742 3.960 -0.008 0.000 0.244 1079 G C 0.257 175.132 174.900 -0.042 0.000 0.982 1079 G CA 0.240 45.338 45.100 -0.004 0.000 0.641 1079 G HN 0.805 nan 8.290 nan 0.000 0.527 1080 S N -0.819 114.867 115.700 -0.025 0.000 2.617 1080 S HA 0.800 5.265 4.470 -0.008 0.000 0.283 1080 S C -0.065 174.488 174.600 -0.078 0.000 1.189 1080 S CA -0.420 57.763 58.200 -0.028 0.000 1.036 1080 S CB 2.839 66.061 63.200 0.037 0.000 1.014 1080 S HN 0.952 nan 8.310 nan 0.000 0.522 1081 V N 2.645 122.510 119.914 -0.082 0.000 2.483 1081 V HA 0.600 4.715 4.120 -0.008 0.000 0.295 1081 V C -0.158 175.893 176.094 -0.071 0.000 1.035 1081 V CA -0.738 61.495 62.300 -0.111 0.000 0.896 1081 V CB 1.277 33.027 31.823 -0.121 0.000 0.986 1081 V HN 0.950 nan 8.190 nan 0.000 0.447 1082 I N 2.603 123.125 120.570 -0.079 0.000 2.730 1082 I HA 0.539 4.704 4.170 -0.008 0.000 0.298 1082 I C -0.415 175.666 176.117 -0.060 0.000 1.089 1082 I CA -0.502 60.770 61.300 -0.047 0.000 1.041 1082 I CB 2.442 40.429 38.000 -0.023 0.000 1.235 1082 I HN 0.648 nan 8.210 nan 0.000 0.423 1083 E N 6.172 126.348 120.200 -0.040 0.000 2.146 1083 E HA 0.409 4.755 4.350 -0.008 0.000 0.282 1083 E C -0.850 175.726 176.600 -0.041 0.000 0.989 1083 E CA -0.523 55.852 56.400 -0.042 0.000 0.799 1083 E CB 1.933 31.617 29.700 -0.028 0.000 1.088 1083 E HN 0.460 nan 8.360 nan 0.000 0.397 1084 V N 0.709 120.589 119.914 -0.056 0.000 3.103 1084 V HA 0.608 4.724 4.120 -0.008 0.000 0.318 1084 V C -0.344 175.720 176.094 -0.051 0.000 1.114 1084 V CA -1.149 61.113 62.300 -0.063 0.000 1.020 1084 V CB 2.000 33.768 31.823 -0.092 0.000 1.085 1084 V HN 0.568 nan 8.190 nan 0.000 0.446 1085 R N 1.969 122.438 120.500 -0.051 0.000 2.360 1085 R HA 0.534 4.869 4.340 -0.008 0.000 0.318 1085 R C -2.802 173.471 176.300 -0.045 0.000 0.950 1085 R CA -1.934 54.145 56.100 -0.036 0.000 0.837 1085 R CB 2.090 32.380 30.300 -0.017 0.000 1.165 1085 R HN 0.594 nan 8.270 nan 0.000 0.458 1086 P HA 0.061 nan 4.420 nan 0.000 0.271 1086 P C 0.250 177.533 177.300 -0.028 0.000 1.220 1086 P CA 0.116 63.190 63.100 -0.043 0.000 0.768 1086 P CB 0.526 32.202 31.700 -0.039 0.000 0.848 1087 I N -0.043 120.510 120.570 -0.028 0.000 4.240 1087 I HA 0.583 4.749 4.170 -0.008 0.000 0.331 1087 I C 0.547 176.664 176.117 0.001 0.000 1.381 1087 I CA -0.115 61.177 61.300 -0.013 0.000 1.136 1087 I CB 0.633 38.623 38.000 -0.017 0.000 1.137 1087 I HN 0.386 nan 8.210 nan 0.000 0.411 1088 G N 1.376 110.180 108.800 0.006 0.000 2.340 1088 G HA2 0.541 4.497 3.960 -0.008 0.000 0.299 1088 G HA3 0.541 4.497 3.960 -0.008 0.000 0.299 1088 G C -2.180 172.721 174.900 0.000 0.000 1.291 1088 G CA -0.432 44.692 45.100 0.040 0.000 0.841 1088 G HN 0.165 nan 8.290 nan 0.000 0.500 1089 I N -0.814 119.749 120.570 -0.011 0.000 2.827 1089 I HA 0.723 4.888 4.170 -0.008 0.000 0.298 1089 I C -1.914 173.999 176.117 -0.339 0.000 1.235 1089 I CA -1.158 60.006 61.300 -0.226 0.000 1.021 1089 I CB 2.186 39.960 38.000 -0.376 0.000 1.259 1089 I HN 0.614 nan 8.210 nan 0.000 0.427 1090 L N 7.256 128.170 121.223 -0.515 0.000 2.325 1090 L HA 0.551 4.886 4.340 -0.008 0.000 0.281 1090 L C -1.676 174.803 176.870 -0.651 0.000 1.004 1090 L CA -0.144 54.286 54.840 -0.683 0.000 0.823 1090 L CB 1.238 42.842 42.059 -0.759 0.000 1.236 1090 L HN 0.414 nan 8.230 nan 0.000 0.415 1091 Y N 6.173 126.273 120.300 -0.334 0.000 2.320 1091 Y HA 0.718 5.264 4.550 -0.007 0.000 0.334 1091 Y C 0.470 176.214 175.900 -0.260 0.000 1.055 1091 Y CA -0.514 57.446 58.100 -0.234 0.000 1.143 1091 Y CB 1.437 39.808 38.460 -0.149 0.000 1.193 1091 Y HN 0.643 nan 8.280 nan 0.000 0.477 1092 M N 0.226 119.789 119.600 -0.063 0.000 2.721 1092 M HA 0.965 5.440 4.480 -0.008 0.000 0.271 1092 M C -1.660 174.595 176.300 -0.075 0.000 1.259 1092 M CA -1.094 54.139 55.300 -0.112 0.000 0.835 1092 M CB 1.991 34.456 32.600 -0.225 0.000 1.689 1092 M HN 0.423 nan 8.290 nan 0.000 0.470 1093 K N 1.254 121.611 120.400 -0.073 0.000 2.443 1093 K HA 0.764 5.079 4.320 -0.008 0.000 0.252 1093 K C -1.712 174.788 176.600 -0.168 0.000 0.933 1093 K CA -0.322 55.920 56.287 -0.074 0.000 0.792 1093 K CB 1.557 34.053 32.500 -0.008 0.000 1.185 1093 K HN 0.908 nan 8.250 nan 0.000 0.425 1094 D N -0.991 119.238 120.400 -0.286 0.000 2.727 1094 D HA 0.206 4.841 4.640 -0.008 0.000 0.264 1094 D C 0.955 176.793 176.300 -0.771 0.000 1.101 1094 D CA -0.026 53.601 54.000 -0.622 0.000 1.122 1094 D CB 0.557 41.127 40.800 -0.383 0.000 1.390 1094 D HN 0.460 nan 8.370 nan 0.000 0.606 1095 E N 0.057 119.706 120.200 -0.919 0.000 2.267 1095 E HA -0.244 4.101 4.350 -0.008 0.000 0.197 1095 E C 0.672 177.184 176.600 -0.147 0.000 0.998 1095 E CA 1.287 57.449 56.400 -0.397 0.000 0.830 1095 E CB -0.251 29.340 29.700 -0.181 0.000 0.751 1095 E HN 0.584 nan 8.360 nan 0.000 0.491 1096 E N 0.794 120.895 120.200 -0.165 0.000 2.385 1096 E HA 0.184 4.529 4.350 -0.008 0.000 0.194 1096 E C 1.114 177.676 176.600 -0.063 0.000 1.013 1096 E CA 0.766 57.115 56.400 -0.085 0.000 0.866 1096 E CB 0.826 30.481 29.700 -0.075 0.000 0.832 1096 E HN 0.438 nan 8.360 nan 0.000 0.500 1097 G N 1.347 110.096 108.800 -0.084 0.000 2.225 1097 G HA2 -0.139 3.816 3.960 -0.008 0.000 0.203 1097 G HA3 -0.139 3.816 3.960 -0.008 0.000 0.203 1097 G C -1.207 173.660 174.900 -0.055 0.000 1.335 1097 G CA -0.733 44.338 45.100 -0.048 0.000 1.183 1097 G HN 0.082 nan 8.290 nan 0.000 0.488 1098 E N 0.161 120.342 120.200 -0.032 0.000 2.373 1098 E HA 0.531 4.876 4.350 -0.008 0.000 0.263 1098 E C -0.979 175.606 176.600 -0.025 0.000 1.073 1098 E CA -0.005 56.380 56.400 -0.024 0.000 0.894 1098 E CB 1.159 30.853 29.700 -0.010 0.000 1.008 1098 E HN 0.542 nan 8.360 nan 0.000 0.420 1099 D N 0.413 120.800 120.400 -0.022 0.000 2.717 1099 D HA 0.556 5.191 4.640 -0.008 0.000 0.223 1099 D C -2.006 174.271 176.300 -0.039 0.000 1.240 1099 D CA -0.363 53.618 54.000 -0.032 0.000 0.801 1099 D CB 1.648 42.413 40.800 -0.059 0.000 1.556 1099 D HN 0.401 nan 8.370 nan 0.000 0.462 1100 A N 2.197 124.981 122.820 -0.061 0.000 2.422 1100 A HA 0.777 5.092 4.320 -0.008 0.000 0.302 1100 A C -1.084 176.391 177.584 -0.181 0.000 1.041 1100 A CA -0.714 51.230 52.037 -0.155 0.000 0.708 1100 A CB 1.328 20.265 19.000 -0.105 0.000 1.257 1100 A HN 0.340 nan 8.150 nan 0.000 0.414 1101 K N 2.584 122.821 120.400 -0.271 0.000 2.426 1101 K HA 0.477 4.793 4.320 -0.008 0.000 0.254 1101 K C -0.749 175.714 176.600 -0.227 0.000 0.936 1101 K CA -0.721 55.439 56.287 -0.211 0.000 0.801 1101 K CB 1.891 34.267 32.500 -0.206 0.000 1.139 1101 K HN 0.576 nan 8.250 nan 0.000 0.424 1102 I N 2.792 123.258 120.570 -0.173 0.000 2.692 1102 I HA 0.078 4.244 4.170 -0.008 0.000 0.284 1102 I C 0.290 176.321 176.117 -0.143 0.000 1.159 1102 I CA -0.270 60.941 61.300 -0.148 0.000 1.423 1102 I CB 0.735 38.666 38.000 -0.116 0.000 1.380 1102 I HN 0.272 nan 8.210 nan 0.000 0.580 1103 V N 5.288 125.145 119.914 -0.094 0.000 2.448 1103 V HA 0.802 4.917 4.120 -0.008 0.000 0.295 1103 V C 0.222 176.269 176.094 -0.078 0.000 1.025 1103 V CA -0.454 61.802 62.300 -0.074 0.000 0.859 1103 V CB 1.463 33.315 31.823 0.049 0.000 0.988 1103 V HN 0.985 nan 8.190 nan 0.000 0.431 1104 A N 4.312 127.064 122.820 -0.112 0.000 2.566 1104 A HA 0.993 5.308 4.320 -0.008 0.000 0.292 1104 A C -0.880 176.604 177.584 -0.168 0.000 1.112 1104 A CA -0.523 51.446 52.037 -0.115 0.000 0.707 1104 A CB 2.227 21.161 19.000 -0.111 0.000 1.302 1104 A HN 1.338 nan 8.150 nan 0.000 0.409 1105 V N -2.703 117.106 119.914 -0.176 0.000 3.046 1105 V HA 0.812 4.927 4.120 -0.008 0.000 0.316 1105 V C -3.035 172.934 176.094 -0.208 0.000 1.104 1105 V CA -2.869 59.244 62.300 -0.312 0.000 1.006 1105 V CB 1.380 33.032 31.823 -0.287 0.000 1.058 1105 V HN 0.649 nan 8.190 nan 0.000 0.440 1106 P HA 0.198 nan 4.420 nan 0.000 0.269 1106 P C -0.765 176.539 177.300 0.007 0.000 1.209 1106 P CA -0.249 62.816 63.100 -0.059 0.000 0.776 1106 P CB 0.215 31.937 31.700 0.036 0.000 0.876 1107 K N 1.439 121.846 120.400 0.010 0.000 2.414 1107 K HA 0.013 4.328 4.320 -0.008 0.000 0.272 1107 K C 0.071 176.702 176.600 0.052 0.000 0.993 1107 K CA 0.279 56.579 56.287 0.021 0.000 0.964 1107 K CB -0.083 32.421 32.500 0.007 0.000 0.925 1107 K HN 0.225 nan 8.250 nan 0.000 0.487 1108 D N 1.987 122.418 120.400 0.052 0.000 2.157 1108 D HA -0.276 4.359 4.640 -0.008 0.000 0.191 1108 D C 2.038 178.370 176.300 0.054 0.000 1.004 1108 D CA 3.008 57.045 54.000 0.062 0.000 0.854 1108 D CB -0.198 40.628 40.800 0.044 0.000 0.936 1108 D HN 0.789 nan 8.370 nan 0.000 0.446 1109 K N 0.155 120.576 120.400 0.036 0.000 2.288 1109 K HA 0.003 4.319 4.320 -0.008 0.000 0.201 1109 K C 2.149 178.768 176.600 0.032 0.000 1.048 1109 K CA 1.417 57.721 56.287 0.027 0.000 0.956 1109 K CB -1.044 31.465 32.500 0.015 0.000 0.746 1109 K HN 0.170 nan 8.250 nan 0.000 0.461 1110 T N 0.045 114.626 114.554 0.044 0.000 2.896 1110 T HA -0.011 4.334 4.350 -0.008 0.000 0.263 1110 T C 0.123 174.872 174.700 0.082 0.000 1.050 1110 T CA 1.159 63.289 62.100 0.050 0.000 1.140 1110 T CB 0.078 68.978 68.868 0.053 0.000 0.877 1110 T HN 0.574 nan 8.240 nan 0.000 0.457 1111 D N 0.195 120.672 120.400 0.128 0.000 2.351 1111 D HA 0.187 4.823 4.640 -0.008 0.000 0.235 1111 D C -2.316 174.095 176.300 0.185 0.000 1.331 1111 D CA -1.672 52.443 54.000 0.190 0.000 0.959 1111 D CB 1.507 42.533 40.800 0.377 0.000 1.432 1111 D HN -0.020 nan 8.370 nan 0.000 0.544 1112 P HA -0.076 nan 4.420 nan 0.000 0.236 1112 P C 0.899 178.214 177.300 0.025 0.000 1.172 1112 P CA 0.484 63.620 63.100 0.061 0.000 0.759 1112 P CB 0.038 31.755 31.700 0.028 0.000 0.843 1113 S N -2.347 113.345 115.700 -0.013 0.000 2.603 1113 S HA 0.097 4.563 4.470 -0.008 0.000 0.220 1113 S C 0.923 175.309 174.600 -0.356 0.000 0.967 1113 S CA -0.092 57.995 58.200 -0.189 0.000 0.920 1113 S CB -0.956 62.080 63.200 -0.273 0.000 0.773 1113 S HN -0.007 nan 8.310 nan 0.000 0.529 1114 F N 1.089 121.057 119.950 0.031 0.000 2.683 1114 F HA 0.467 4.987 4.527 -0.011 0.000 0.306 1114 F C 1.935 177.741 175.800 0.010 0.000 1.102 1114 F CA -0.582 57.429 58.000 0.019 0.000 1.244 1114 F CB 0.189 39.203 39.000 0.023 0.000 1.029 1114 F HN 0.100 nan 8.300 nan 0.000 0.545 1115 S N 0.139 115.911 115.700 0.121 0.000 2.419 1115 S HA -0.198 4.267 4.470 -0.008 0.000 0.233 1115 S C 2.273 176.906 174.600 0.054 0.000 1.016 1115 S CA 1.475 59.722 58.200 0.078 0.000 0.974 1115 S CB -0.680 62.547 63.200 0.044 0.000 0.786 1115 S HN 0.661 nan 8.310 nan 0.000 0.492 1116 N N 1.008 119.731 118.700 0.039 0.000 2.457 1116 N HA 0.121 4.856 4.740 -0.008 0.000 0.180 1116 N C 0.636 176.167 175.510 0.036 0.000 1.050 1116 N CA 0.586 53.651 53.050 0.024 0.000 0.906 1116 N CB -0.421 38.067 38.487 0.002 0.000 0.968 1116 N HN 0.262 nan 8.380 nan 0.000 0.445 1117 I N 1.124 121.736 120.570 0.070 0.000 2.278 1117 I HA 0.150 4.315 4.170 -0.008 0.000 0.296 1117 I C 0.360 176.507 176.117 0.050 0.000 1.121 1117 I CA 0.280 61.622 61.300 0.070 0.000 1.267 1117 I CB 0.662 38.742 38.000 0.134 0.000 1.447 1117 I HN 0.310 nan 8.210 nan 0.000 0.509 1118 K N 2.755 123.170 120.400 0.025 0.000 2.354 1118 K HA 0.123 4.438 4.320 -0.008 0.000 0.194 1118 K C 0.040 176.643 176.600 0.005 0.000 1.045 1118 K CA 0.226 56.523 56.287 0.016 0.000 1.026 1118 K CB 0.681 33.189 32.500 0.013 0.000 0.866 1118 K HN 0.553 nan 8.250 nan 0.000 0.530 1119 D N -1.297 119.102 120.400 -0.003 0.000 2.583 1119 D HA 0.139 4.775 4.640 -0.008 0.000 0.248 1119 D C 0.290 176.569 176.300 -0.035 0.000 1.209 1119 D CA -0.580 53.413 54.000 -0.012 0.000 0.848 1119 D CB 1.344 42.139 40.800 -0.008 0.000 1.431 1119 D HN -0.251 nan 8.370 nan 0.000 0.436 1120 I N 1.586 122.129 120.570 -0.045 0.000 2.300 1120 I HA -0.190 3.975 4.170 -0.008 0.000 0.252 1120 I C 1.262 177.273 176.117 -0.177 0.000 1.119 1120 I CA 1.359 62.591 61.300 -0.114 0.000 1.384 1120 I CB -0.363 37.586 38.000 -0.085 0.000 1.062 1120 I HN 0.404 nan 8.210 nan 0.000 0.426 1121 N N 0.287 118.918 118.700 -0.114 0.000 2.521 1121 N HA -0.072 4.663 4.740 -0.008 0.000 0.188 1121 N C 0.908 176.367 175.510 -0.085 0.000 1.146 1121 N CA 0.546 53.529 53.050 -0.113 0.000 0.893 1121 N CB -0.180 38.266 38.487 -0.068 0.000 0.975 1121 N HN 0.415 nan 8.380 nan 0.000 0.451 1122 D N 0.119 120.478 120.400 -0.068 0.000 2.348 1122 D HA 0.091 4.726 4.640 -0.008 0.000 0.211 1122 D C 0.579 176.854 176.300 -0.041 0.000 0.998 1122 D CA 0.123 54.100 54.000 -0.039 0.000 0.873 1122 D CB 0.727 41.519 40.800 -0.014 0.000 0.925 1122 D HN 0.207 nan 8.370 nan 0.000 0.524 1123 L N 2.153 123.329 121.223 -0.079 0.000 2.349 1123 L HA 0.237 4.572 4.340 -0.008 0.000 0.275 1123 L C -2.016 174.805 176.870 -0.081 0.000 1.115 1123 L CA -1.714 53.081 54.840 -0.074 0.000 0.820 1123 L CB 0.620 42.603 42.059 -0.127 0.000 1.135 1123 L HN -0.276 nan 8.230 nan 0.000 0.445 1124 P HA -0.024 nan 4.420 nan 0.000 0.267 1124 P C 0.074 177.344 177.300 -0.049 0.000 1.200 1124 P CA -0.202 62.877 63.100 -0.035 0.000 0.772 1124 P CB 0.627 32.320 31.700 -0.011 0.000 0.855 1125 Q N 3.381 123.156 119.800 -0.043 0.000 2.096 1125 Q HA -0.214 4.121 4.340 -0.008 0.000 0.204 1125 Q C 2.004 178.004 176.000 0.000 0.000 0.982 1125 Q CA 2.478 58.260 55.803 -0.036 0.000 0.850 1125 Q CB -1.261 27.468 28.738 -0.016 0.000 0.901 1125 Q HN 0.547 nan 8.270 nan 0.000 0.422 1126 A N -0.963 121.862 122.820 0.009 0.000 1.908 1126 A HA -0.216 4.099 4.320 -0.008 0.000 0.218 1126 A C 2.285 179.896 177.584 0.044 0.000 1.181 1126 A CA 2.130 54.182 52.037 0.026 0.000 0.627 1126 A CB -1.019 17.990 19.000 0.015 0.000 0.818 1126 A HN 0.494 nan 8.150 nan 0.000 0.445 1127 T N -0.192 114.383 114.554 0.034 0.000 2.821 1127 T HA -0.101 4.245 4.350 -0.008 0.000 0.267 1127 T C 1.917 176.682 174.700 0.109 0.000 1.046 1127 T CA 1.564 63.700 62.100 0.060 0.000 1.139 1127 T CB -0.149 68.742 68.868 0.039 0.000 0.871 1127 T HN 0.530 nan 8.240 nan 0.000 0.454 1128 K N 1.025 121.458 120.400 0.056 0.000 2.057 1128 K HA -0.040 4.276 4.320 -0.008 0.000 0.206 1128 K C 2.251 179.047 176.600 0.327 0.000 1.050 1128 K CA 1.087 57.449 56.287 0.125 0.000 0.935 1128 K CB -0.172 32.222 32.500 -0.177 0.000 0.715 1128 K HN 0.205 nan 8.250 nan 0.000 0.439 1129 N N 1.321 120.150 118.700 0.215 0.000 2.120 1129 N HA -0.168 4.567 4.740 -0.008 0.000 0.188 1129 N C 1.609 177.276 175.510 0.263 0.000 1.024 1129 N CA 1.049 54.241 53.050 0.236 0.000 0.852 1129 N CB -0.131 38.445 38.487 0.148 0.000 1.003 1129 N HN 0.190 nan 8.380 nan 0.000 0.424 1130 K N 0.911 121.432 120.400 0.201 0.000 2.026 1130 K HA -0.028 4.288 4.320 -0.008 0.000 0.208 1130 K C 2.055 178.834 176.600 0.298 0.000 1.048 1130 K CA 0.880 57.278 56.287 0.184 0.000 0.929 1130 K CB -0.155 32.407 32.500 0.103 0.000 0.713 1130 K HN 0.098 nan 8.250 nan 0.000 0.439 1131 I N 0.614 121.396 120.570 0.354 0.000 2.179 1131 I HA -0.284 3.882 4.170 -0.008 0.000 0.242 1131 I C 2.283 178.742 176.117 0.570 0.000 1.088 1131 I CA 0.926 62.515 61.300 0.482 0.000 1.357 1131 I CB -0.196 38.158 38.000 0.590 0.000 1.051 1131 I HN -0.019 nan 8.210 nan 0.000 0.409 1132 V N 0.495 120.719 119.914 0.517 0.000 2.295 1132 V HA -0.344 3.771 4.120 -0.008 0.000 0.246 1132 V C 2.560 178.893 176.094 0.397 0.000 1.049 1132 V CA 2.234 64.786 62.300 0.420 0.000 1.024 1132 V CB -0.988 31.052 31.823 0.362 0.000 0.648 1132 V HN 0.531 nan 8.190 nan 0.000 0.447 1133 H N -0.691 118.563 119.070 0.307 0.000 2.352 1133 H HA -0.238 4.314 4.556 -0.008 0.000 0.299 1133 H C 2.255 177.777 175.328 0.323 0.000 1.097 1133 H CA 2.396 58.637 56.048 0.322 0.000 1.311 1133 H CB -0.236 29.678 29.762 0.254 0.000 1.377 1133 H HN 0.438 nan 8.280 nan 0.000 0.504 1134 F N 0.833 120.940 119.950 0.262 0.000 2.046 1134 F HA -0.234 4.289 4.527 -0.006 0.000 0.297 1134 F C 2.127 177.885 175.800 -0.071 0.000 1.123 1134 F CA 1.686 59.687 58.000 0.002 0.000 1.199 1134 F CB -1.061 37.772 39.000 -0.279 0.000 0.972 1134 F HN 0.026 nan 8.300 nan 0.000 0.474 1135 F N 1.109 121.022 119.950 -0.062 0.000 2.202 1135 F HA -0.147 4.375 4.527 -0.008 0.000 0.301 1135 F C 2.349 178.138 175.800 -0.018 0.000 1.082 1135 F CA 1.783 59.721 58.000 -0.102 0.000 1.313 1135 F CB -0.753 38.279 39.000 0.053 0.000 1.024 1135 F HN 0.135 nan 8.300 nan 0.000 0.495 1136 E N -1.672 118.562 120.200 0.057 0.000 2.502 1136 E HA -0.072 4.274 4.350 -0.008 0.000 0.194 1136 E C 1.005 177.273 176.600 -0.553 0.000 1.062 1136 E CA 0.502 56.773 56.400 -0.217 0.000 0.867 1136 E CB -0.014 29.515 29.700 -0.284 0.000 0.888 1136 E HN 0.557 nan 8.360 nan 0.000 0.510 1137 H N -1.834 117.143 119.070 -0.156 0.000 3.643 1137 H HA -0.004 4.548 4.556 -0.008 0.000 0.256 1137 H C 1.388 176.609 175.328 -0.178 0.000 1.107 1137 H CA 0.155 56.088 56.048 -0.192 0.000 1.175 1137 H CB 0.285 29.873 29.762 -0.291 0.000 1.519 1137 H HN 0.248 nan 8.280 nan 0.000 0.565 1138 Y N 1.767 121.826 120.300 -0.402 0.000 2.497 1138 Y HA 0.121 4.667 4.550 -0.007 0.000 0.292 1138 Y C 1.405 177.116 175.900 -0.314 0.000 1.137 1138 Y CA 0.559 58.381 58.100 -0.463 0.000 1.285 1138 Y CB -0.103 37.742 38.460 -1.025 0.000 0.991 1138 Y HN -0.147 nan 8.280 nan 0.000 0.556 1139 K N 0.263 120.157 120.400 -0.843 0.000 2.355 1139 K HA 0.045 4.360 4.320 -0.008 0.000 0.198 1139 K C 1.431 177.820 176.600 -0.351 0.000 1.039 1139 K CA 0.250 56.105 56.287 -0.720 0.000 1.075 1139 K CB 0.242 32.247 32.500 -0.824 0.000 0.870 1139 K HN 0.346 nan 8.250 nan 0.000 0.540 1140 E N 1.462 121.527 120.200 -0.224 0.000 2.086 1140 E HA -0.221 4.125 4.350 -0.008 0.000 0.205 1140 E C 1.472 178.039 176.600 -0.055 0.000 1.027 1140 E CA 1.365 57.707 56.400 -0.097 0.000 0.830 1140 E CB -0.076 29.611 29.700 -0.021 0.000 0.751 1140 E HN 0.225 nan 8.360 nan 0.000 0.456 1141 L N 0.957 122.165 121.223 -0.026 0.000 2.549 1141 L HA -0.068 4.268 4.340 -0.008 0.000 0.229 1141 L C 0.356 177.284 176.870 0.097 0.000 1.158 1141 L CA 0.365 55.240 54.840 0.059 0.000 0.842 1141 L CB -0.332 41.807 42.059 0.134 0.000 0.952 1141 L HN 0.080 nan 8.230 nan 0.000 0.452 1142 E N 2.163 122.325 120.200 -0.063 0.000 2.229 1142 E HA 0.192 4.537 4.350 -0.008 0.000 0.283 1142 E C -2.136 174.439 176.600 -0.041 0.000 1.030 1142 E CA -2.264 54.070 56.400 -0.110 0.000 0.836 1142 E CB 0.540 30.017 29.700 -0.372 0.000 1.068 1142 E HN -0.030 nan 8.360 nan 0.000 0.401 1143 P HA -0.081 nan 4.420 nan 0.000 0.258 1143 P C 0.708 178.008 177.300 0.000 0.000 1.187 1143 P CA 0.726 63.835 63.100 0.016 0.000 0.767 1143 P CB 0.346 32.066 31.700 0.034 0.000 0.770 1144 G N 2.556 111.362 108.800 0.011 0.000 2.162 1144 G HA2 -0.260 3.696 3.960 -0.008 0.000 0.260 1144 G HA3 -0.260 3.696 3.960 -0.008 0.000 0.260 1144 G C 0.090 175.024 174.900 0.056 0.000 0.976 1144 G CA 0.129 45.248 45.100 0.032 0.000 0.655 1144 G HN 0.556 nan 8.290 nan 0.000 0.533 1145 K N -0.739 119.670 120.400 0.014 0.000 2.166 1145 K HA 0.787 5.102 4.320 -0.008 0.000 0.245 1145 K C -0.310 176.330 176.600 0.066 0.000 0.967 1145 K CA -0.769 55.498 56.287 -0.033 0.000 0.863 1145 K CB 1.601 34.006 32.500 -0.158 0.000 1.107 1145 K HN 0.702 nan 8.250 nan 0.000 0.436 1146 Y N -3.041 117.179 120.300 -0.133 0.000 2.687 1146 Y HA 0.549 5.095 4.550 -0.008 0.000 0.338 1146 Y C -2.011 173.825 175.900 -0.107 0.000 1.189 1146 Y CA -1.308 56.713 58.100 -0.132 0.000 1.097 1146 Y CB 0.780 39.178 38.460 -0.103 0.000 1.342 1146 Y HN 0.211 nan 8.280 nan 0.000 0.461 1147 V N 0.985 120.883 119.914 -0.026 0.000 2.808 1147 V HA 0.920 5.035 4.120 -0.008 0.000 0.308 1147 V C -0.912 175.205 176.094 0.039 0.000 1.099 1147 V CA -0.489 61.767 62.300 -0.074 0.000 0.920 1147 V CB 1.181 32.997 31.823 -0.011 0.000 1.014 1147 V HN 1.183 nan 8.190 nan 0.000 0.425 1148 K N 3.874 124.291 120.400 0.029 0.000 2.507 1148 K HA 0.777 5.093 4.320 -0.008 0.000 0.252 1148 K C -0.989 175.599 176.600 -0.020 0.000 0.943 1148 K CA -0.609 55.697 56.287 0.032 0.000 0.808 1148 K CB 1.603 34.154 32.500 0.087 0.000 1.142 1148 K HN 0.574 nan 8.250 nan 0.000 0.426 1149 I N 3.068 123.618 120.570 -0.034 0.000 2.471 1149 I HA 0.121 4.287 4.170 -0.008 0.000 0.286 1149 I C 1.195 177.278 176.117 -0.056 0.000 1.079 1149 I CA 0.139 61.386 61.300 -0.088 0.000 1.398 1149 I CB 0.642 38.579 38.000 -0.105 0.000 1.403 1149 I HN 0.785 nan 8.210 nan 0.000 0.530 1150 S N 4.348 120.013 115.700 -0.058 0.000 2.348 1150 S HA 0.278 4.744 4.470 -0.008 0.000 0.219 1150 S C 0.872 175.471 174.600 -0.001 0.000 1.033 1150 S CA 0.783 58.973 58.200 -0.017 0.000 0.974 1150 S CB 0.320 63.517 63.200 -0.005 0.000 0.868 1150 S HN 0.932 nan 8.310 nan 0.000 0.459 1151 G N -0.958 107.833 108.800 -0.014 0.000 2.320 1151 G HA2 0.415 4.370 3.960 -0.008 0.000 0.296 1151 G HA3 0.415 4.370 3.960 -0.008 0.000 0.296 1151 G C -2.184 172.708 174.900 -0.014 0.000 1.306 1151 G CA -1.105 44.014 45.100 0.032 0.000 0.836 1151 G HN 0.236 nan 8.290 nan 0.000 0.517 1152 W N -0.484 120.907 121.300 0.151 0.000 2.509 1152 W HA 0.700 5.355 4.660 -0.008 0.000 0.351 1152 W C 0.557 177.169 176.519 0.156 0.000 1.107 1152 W CA 0.127 57.529 57.345 0.095 0.000 1.264 1152 W CB 2.204 31.692 29.460 0.047 0.000 1.312 1152 W HN 0.830 nan 8.180 nan 0.000 0.608 1153 G N 0.282 109.282 108.800 0.333 0.000 2.533 1153 G HA2 0.522 4.477 3.960 -0.008 0.000 0.304 1153 G HA3 0.522 4.477 3.960 -0.008 0.000 0.304 1153 G C -0.718 174.281 174.900 0.165 0.000 1.263 1153 G CA -0.837 44.420 45.100 0.262 0.000 0.964 1153 G HN 0.501 nan 8.290 nan 0.000 0.479 1154 S N -0.173 115.602 115.700 0.124 0.000 2.655 1154 S HA 0.523 4.988 4.470 -0.008 0.000 0.265 1154 S C 1.861 176.490 174.600 0.049 0.000 1.240 1154 S CA 0.453 58.697 58.200 0.073 0.000 0.986 1154 S CB 1.357 64.593 63.200 0.059 0.000 0.985 1154 S HN 1.503 nan 8.310 nan 0.000 0.562 1155 A N 1.187 124.024 122.820 0.029 0.000 1.908 1155 A HA -0.025 4.290 4.320 -0.008 0.000 0.218 1155 A C 2.249 179.843 177.584 0.016 0.000 1.181 1155 A CA 2.213 54.259 52.037 0.015 0.000 0.627 1155 A CB -2.012 16.993 19.000 0.008 0.000 0.818 1155 A HN 0.918 nan 8.150 nan 0.000 0.445 1156 T N -0.545 114.023 114.554 0.023 0.000 2.746 1156 T HA -0.164 4.182 4.350 -0.008 0.000 0.267 1156 T C 1.815 176.534 174.700 0.031 0.000 1.039 1156 T CA 1.592 63.707 62.100 0.024 0.000 1.142 1156 T CB -0.222 68.662 68.868 0.026 0.000 0.866 1156 T HN 0.679 nan 8.240 nan 0.000 0.444 1157 E N 0.763 120.991 120.200 0.047 0.000 2.038 1157 E HA -0.126 4.219 4.350 -0.008 0.000 0.195 1157 E C 2.490 179.116 176.600 0.044 0.000 1.000 1157 E CA 1.050 57.491 56.400 0.068 0.000 0.803 1157 E CB -0.244 29.525 29.700 0.115 0.000 0.750 1157 E HN 0.469 nan 8.360 nan 0.000 0.448 1158 A N 0.875 123.704 122.820 0.016 0.000 1.908 1158 A HA -0.259 4.056 4.320 -0.008 0.000 0.218 1158 A C 2.033 179.611 177.584 -0.010 0.000 1.181 1158 A CA 1.969 53.995 52.037 -0.018 0.000 0.627 1158 A CB -0.431 18.550 19.000 -0.032 0.000 0.818 1158 A HN 0.075 nan 8.150 nan 0.000 0.445 1159 K N -0.196 120.204 120.400 -0.001 0.000 2.152 1159 K HA -0.134 4.181 4.320 -0.008 0.000 0.206 1159 K C 1.802 178.405 176.600 0.004 0.000 1.048 1159 K CA 1.715 58.002 56.287 -0.001 0.000 0.933 1159 K CB -0.278 32.223 32.500 0.002 0.000 0.721 1159 K HN 0.588 nan 8.250 nan 0.000 0.447 1160 N N -0.285 118.423 118.700 0.014 0.000 2.135 1160 N HA -0.108 4.627 4.740 -0.008 0.000 0.186 1160 N C 1.605 177.125 175.510 0.018 0.000 1.027 1160 N CA 0.953 54.014 53.050 0.018 0.000 0.849 1160 N CB -0.032 38.472 38.487 0.029 0.000 1.002 1160 N HN -0.013 nan 8.380 nan 0.000 0.425 1161 R N 0.899 121.411 120.500 0.020 0.000 2.103 1161 R HA 0.009 4.344 4.340 -0.008 0.000 0.242 1161 R C 1.777 178.079 176.300 0.004 0.000 1.142 1161 R CA 1.224 57.334 56.100 0.017 0.000 0.960 1161 R CB -0.582 29.722 30.300 0.007 0.000 0.858 1161 R HN 0.294 nan 8.270 nan 0.000 0.439 1162 I N 0.212 120.779 120.570 -0.004 0.000 2.315 1162 I HA -0.286 3.879 4.170 -0.008 0.000 0.248 1162 I C 2.329 178.446 176.117 0.000 0.000 1.117 1162 I CA 1.084 62.380 61.300 -0.007 0.000 1.404 1162 I CB -0.318 37.673 38.000 -0.014 0.000 1.071 1162 I HN 0.284 nan 8.210 nan 0.000 0.419 1163 Q N 0.483 120.285 119.800 0.003 0.000 2.050 1163 Q HA -0.172 4.163 4.340 -0.008 0.000 0.202 1163 Q C 2.434 178.438 176.000 0.007 0.000 0.980 1163 Q CA 1.565 57.370 55.803 0.005 0.000 0.840 1163 Q CB -0.299 28.443 28.738 0.006 0.000 0.898 1163 Q HN 0.544 nan 8.270 nan 0.000 0.424 1164 L N -0.092 121.137 121.223 0.009 0.000 1.994 1164 L HA -0.172 4.163 4.340 -0.008 0.000 0.208 1164 L C 2.538 179.413 176.870 0.009 0.000 1.071 1164 L CA 1.189 56.035 54.840 0.010 0.000 0.745 1164 L CB -0.896 41.171 42.059 0.013 0.000 0.892 1164 L HN 0.140 nan 8.230 nan 0.000 0.431 1165 A N 0.236 123.061 122.820 0.009 0.000 1.948 1165 A HA -0.222 4.093 4.320 -0.008 0.000 0.220 1165 A C 2.197 179.788 177.584 0.012 0.000 1.177 1165 A CA 1.794 53.837 52.037 0.010 0.000 0.636 1165 A CB -0.683 18.323 19.000 0.009 0.000 0.815 1165 A HN 0.407 nan 8.150 nan 0.000 0.449 1166 I N -0.623 119.953 120.570 0.010 0.000 2.333 1166 I HA -0.163 4.002 4.170 -0.008 0.000 0.246 1166 I C 3.084 179.206 176.117 0.009 0.000 1.106 1166 I CA 1.330 62.636 61.300 0.010 0.000 1.411 1166 I CB -0.282 37.722 38.000 0.007 0.000 1.082 1166 I HN 0.414 nan 8.210 nan 0.000 0.420 1167 K N 1.112 121.517 120.400 0.008 0.000 2.063 1167 K HA -0.175 4.140 4.320 -0.008 0.000 0.208 1167 K C 2.112 178.717 176.600 0.007 0.000 1.048 1167 K CA 1.460 57.752 56.287 0.007 0.000 0.928 1167 K CB -1.003 31.501 32.500 0.007 0.000 0.713 1167 K HN 0.314 nan 8.250 nan 0.000 0.442 1168 R N -0.163 120.342 120.500 0.008 0.000 2.103 1168 R HA -0.100 4.235 4.340 -0.008 0.000 0.242 1168 R C 2.346 178.651 176.300 0.008 0.000 1.142 1168 R CA 1.648 57.752 56.100 0.007 0.000 0.960 1168 R CB -0.624 29.680 30.300 0.007 0.000 0.858 1168 R HN 0.347 nan 8.270 nan 0.000 0.439 1169 V N 0.287 120.207 119.914 0.010 0.000 2.535 1169 V HA -0.155 3.961 4.120 -0.008 0.000 0.246 1169 V C 2.414 178.515 176.094 0.011 0.000 1.045 1169 V CA 1.742 64.049 62.300 0.012 0.000 1.058 1169 V CB -0.111 31.722 31.823 0.016 0.000 0.689 1169 V HN 0.418 nan 8.190 nan 0.000 0.461 1170 S N -0.206 115.500 115.700 0.010 0.000 2.442 1170 S HA 0.195 4.661 4.470 -0.008 0.000 0.236 1170 S C 0.873 175.477 174.600 0.007 0.000 1.007 1170 S CA 1.164 59.368 58.200 0.008 0.000 0.965 1170 S CB -0.070 63.134 63.200 0.007 0.000 0.773 1170 S HN 0.827 nan 8.310 nan 0.000 0.504 1171 G N 0.000 108.804 108.800 0.007 0.000 5.446 1171 G HA2 0.000 3.955 3.960 -0.008 0.000 0.244 1171 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 1171 G CA 0.000 nan 45.100 nan 0.000 0.502 1171 G HN 0.000 nan 8.290 nan 0.000 0.925