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 1k5m_1_A DATA FIRST_RESID 1007 DATA SEQUENCE EEVIVEKTKQ TVASISSGPK HTQKVPILTA NETGATMPVL PSDSIETRTT DATA SEQUENCE YMHFNGSETD VECFLGRAAC VHVTEIQNKD ATGIDNHREA KLFNDWKINL DATA SEQUENCE SSLVQLRKKL ELFTYVRFDS EYTILATASQ PDSANYSSNL VVQAMYVPPG DATA SEQUENCE APNPKEWDDY TWQSASNPSV FFKVGDTSRF SVPYVGLASA YNCFYDGYSH DATA SEQUENCE DDAETQYGIT VLNHMGSMAF RIVNEHDEHK TLVKIRVYHR AKHVEAWIPR DATA SEQUENCE APRALPYTSI GRTNYPKNTE PVIKKRKGDI KSY 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 1007 E HA 0.000 nan 4.350 nan 0.000 0.291 1007 E C 0.000 176.589 176.600 -0.018 0.000 1.382 1007 E CA 0.000 56.381 56.400 -0.032 0.000 0.976 1007 E CB 0.000 nan 29.700 nan 0.000 0.812 1008 E N -0.632 119.561 120.200 -0.013 0.000 2.322 1008 E HA 0.585 4.935 4.350 0.000 0.000 0.257 1008 E C 0.658 177.264 176.600 0.010 0.000 1.155 1008 E CA -0.203 56.198 56.400 0.001 0.000 0.936 1008 E CB 1.800 31.503 29.700 0.005 0.000 1.130 1008 E HN 0.078 nan 8.360 nan 0.000 0.465 1009 V N 0.426 120.351 119.914 0.017 0.000 3.506 1009 V HA 0.152 4.272 4.120 0.000 0.000 0.263 1009 V C 0.559 176.674 176.094 0.035 0.000 1.203 1009 V CA 0.437 62.752 62.300 0.026 0.000 1.133 1009 V CB -0.710 31.127 31.823 0.022 0.000 0.802 1009 V HN 0.487 nan 8.190 nan 0.000 0.459 1010 I N -0.529 120.063 120.570 0.036 0.000 2.569 1010 I HA 0.593 4.763 4.170 0.000 0.000 0.290 1010 I C -1.160 174.987 176.117 0.050 0.000 1.088 1010 I CA -0.543 60.780 61.300 0.038 0.000 1.047 1010 I CB 2.587 40.601 38.000 0.024 0.000 1.237 1010 I HN -0.240 nan 8.210 nan 0.000 0.421 1011 V N 4.519 124.464 119.914 0.052 0.000 3.087 1011 V HA 0.219 4.339 4.120 0.000 0.000 0.306 1011 V C 0.186 176.282 176.094 0.003 0.000 1.187 1011 V CA -0.479 61.852 62.300 0.052 0.000 0.999 1011 V CB 2.382 34.286 31.823 0.135 0.000 1.049 1011 V HN 0.796 nan 8.190 nan 0.000 0.431 1012 E N 1.039 121.237 120.200 -0.004 0.000 2.051 1012 E HA -0.123 4.227 4.350 0.000 0.000 0.192 1012 E C 0.741 177.310 176.600 -0.052 0.000 0.991 1012 E CA 0.795 57.183 56.400 -0.021 0.000 0.799 1012 E CB -0.075 29.619 29.700 -0.010 0.000 0.748 1012 E HN 0.462 nan 8.360 nan 0.000 0.449 1013 K N 0.967 121.315 120.400 -0.087 0.000 2.453 1013 K HA -0.055 4.265 4.320 0.000 0.000 0.280 1013 K C -0.273 176.246 176.600 -0.135 0.000 1.045 1013 K CA 0.860 57.075 56.287 -0.120 0.000 1.059 1013 K CB -0.308 32.088 32.500 -0.174 0.000 0.901 1013 K HN 0.166 nan 8.250 nan 0.000 0.475 1014 T N 3.089 117.594 114.554 -0.082 0.000 5.060 1014 T HA -0.283 4.067 4.350 0.000 0.000 0.309 1014 T C 0.044 174.716 174.700 -0.046 0.000 1.248 1014 T CA 1.314 63.380 62.100 -0.058 0.000 2.322 1014 T CB -1.390 67.445 68.868 -0.055 0.000 1.982 1014 T HN 0.910 nan 8.240 nan 0.000 0.955 1015 K N 0.084 120.455 120.400 -0.048 0.000 3.162 1015 K HA -0.214 4.106 4.320 0.000 0.000 0.268 1015 K C -0.300 176.280 176.600 -0.033 0.000 1.062 1015 K CA 0.860 57.128 56.287 -0.030 0.000 0.769 1015 K CB -1.096 31.395 32.500 -0.016 0.000 1.274 1015 K HN 0.752 nan 8.250 nan 0.000 0.478 1016 Q N 0.746 120.501 119.800 -0.075 0.000 2.261 1016 Q HA 0.209 4.549 4.340 0.000 0.000 0.252 1016 Q C -0.413 175.589 176.000 0.004 0.000 0.915 1016 Q CA -0.152 55.597 55.803 -0.089 0.000 0.915 1016 Q CB 1.432 29.979 28.738 -0.319 0.000 1.204 1016 Q HN 0.171 nan 8.270 nan 0.000 0.421 1017 T N 1.798 116.380 114.554 0.048 0.000 2.799 1017 T HA 0.293 4.643 4.350 0.000 0.000 0.286 1017 T C -0.475 174.311 174.700 0.144 0.000 0.973 1017 T CA -0.615 61.533 62.100 0.081 0.000 1.035 1017 T CB 0.881 69.783 68.868 0.057 0.000 0.932 1017 T HN 0.464 nan 8.240 nan 0.000 0.469 1018 V N 2.133 122.125 119.914 0.131 0.000 2.498 1018 V HA 0.694 4.814 4.120 0.000 0.000 0.279 1018 V C 0.919 176.988 176.094 -0.041 0.000 1.048 1018 V CA -0.099 62.221 62.300 0.034 0.000 0.967 1018 V CB 0.519 32.328 31.823 -0.023 0.000 0.988 1018 V HN 0.966 nan 8.190 nan 0.000 0.473 1019 A N 4.528 127.285 122.820 -0.105 0.000 1.935 1019 A HA 0.385 4.705 4.320 0.000 0.000 0.214 1019 A C 1.243 178.775 177.584 -0.087 0.000 1.178 1019 A CA 0.960 52.950 52.037 -0.079 0.000 0.640 1019 A CB -0.339 18.612 19.000 -0.082 0.000 0.825 1019 A HN 1.781 nan 8.150 nan 0.000 0.447 1020 S N -0.877 114.745 115.700 -0.130 0.000 2.533 1020 S HA 0.617 5.087 4.470 0.000 0.000 0.271 1020 S C -0.522 174.001 174.600 -0.129 0.000 1.143 1020 S CA -0.555 57.581 58.200 -0.106 0.000 0.891 1020 S CB 0.833 63.978 63.200 -0.092 0.000 1.105 1020 S HN 0.828 nan 8.310 nan 0.000 0.468 1021 I N -0.182 120.336 120.570 -0.086 0.000 2.783 1021 I HA 0.699 4.869 4.170 0.000 0.000 0.312 1021 I C 0.309 176.387 176.117 -0.065 0.000 0.988 1021 I CA -0.729 60.526 61.300 -0.076 0.000 1.182 1021 I CB 1.541 39.514 38.000 -0.044 0.000 1.368 1021 I HN 0.619 nan 8.210 nan 0.000 0.511 1022 S N 2.517 118.184 115.700 -0.055 0.000 2.455 1022 S HA 0.246 4.716 4.470 0.000 0.000 0.278 1022 S C -0.229 174.355 174.600 -0.026 0.000 1.216 1022 S CA -0.169 58.007 58.200 -0.040 0.000 1.055 1022 S CB -0.295 62.887 63.200 -0.031 0.000 0.939 1022 S HN 0.659 nan 8.310 nan 0.000 0.494 1023 S N 3.419 119.104 115.700 -0.024 0.000 2.594 1023 S HA 0.730 5.200 4.470 0.000 0.000 0.296 1023 S C 0.307 174.900 174.600 -0.012 0.000 1.124 1023 S CA -0.415 57.775 58.200 -0.016 0.000 1.011 1023 S CB 1.109 64.298 63.200 -0.018 0.000 1.016 1023 S HN 0.887 nan 8.310 nan 0.000 0.485 1024 G N 3.721 112.517 108.800 -0.006 0.000 2.606 1024 G HA2 0.628 4.588 3.960 0.000 0.000 0.262 1024 G HA3 0.628 4.588 3.960 0.000 0.000 0.262 1024 G C -2.828 172.072 174.900 0.001 0.000 1.394 1024 G CA -1.467 43.631 45.100 -0.003 0.000 1.044 1024 G HN 0.537 nan 8.290 nan 0.000 0.553 1025 P HA 0.260 nan 4.420 nan 0.000 0.270 1025 P C -0.614 176.699 177.300 0.021 0.000 1.223 1025 P CA 0.088 63.195 63.100 0.011 0.000 0.785 1025 P CB 0.602 32.312 31.700 0.017 0.000 0.923 1026 K N 1.158 121.572 120.400 0.024 0.000 2.477 1026 K HA 0.419 4.739 4.320 0.000 0.000 0.255 1026 K C -1.132 175.516 176.600 0.079 0.000 0.952 1026 K CA -0.523 55.790 56.287 0.043 0.000 0.826 1026 K CB 2.070 34.581 32.500 0.019 0.000 1.331 1026 K HN 0.636 nan 8.250 nan 0.000 0.437 1027 H N 0.666 119.734 119.070 -0.003 0.000 2.809 1027 H HA 0.215 4.771 4.556 0.000 0.000 0.268 1027 H C -1.197 174.129 175.328 -0.002 0.000 1.403 1027 H CA -0.148 55.898 56.048 -0.003 0.000 1.564 1027 H CB 0.537 30.298 29.762 -0.003 0.000 1.834 1027 H HN 0.719 nan 8.280 nan 0.000 0.613 1028 T N -0.360 114.299 114.554 0.175 0.000 2.864 1028 T HA 0.211 4.561 4.350 0.000 0.000 0.289 1028 T C 0.739 175.489 174.700 0.085 0.000 1.082 1028 T CA -0.957 61.206 62.100 0.106 0.000 1.009 1028 T CB 2.283 71.185 68.868 0.056 0.000 1.234 1028 T HN 0.504 nan 8.240 nan 0.000 0.526 1029 Q N -0.447 119.386 119.800 0.054 0.000 2.392 1029 Q HA 0.160 4.501 4.340 0.000 0.000 0.203 1029 Q C -0.132 175.883 176.000 0.025 0.000 0.917 1029 Q CA 0.345 56.172 55.803 0.038 0.000 0.939 1029 Q CB 0.237 28.993 28.738 0.029 0.000 1.063 1029 Q HN 0.442 nan 8.270 nan 0.000 0.516 1030 K N 1.523 121.937 120.400 0.023 0.000 2.250 1030 K HA 0.235 4.555 4.320 0.000 0.000 0.285 1030 K C -1.032 175.575 176.600 0.012 0.000 1.097 1030 K CA -0.166 56.130 56.287 0.015 0.000 0.913 1030 K CB 1.330 33.838 32.500 0.013 0.000 1.179 1030 K HN -0.148 nan 8.250 nan 0.000 0.462 1031 V N 5.818 125.737 119.914 0.008 0.000 2.259 1031 V HA 0.105 4.226 4.120 0.000 0.000 0.267 1031 V C -1.185 174.910 176.094 0.001 0.000 1.051 1031 V CA -1.272 61.029 62.300 0.003 0.000 0.830 1031 V CB 0.731 32.554 31.823 0.001 0.000 1.080 1031 V HN 0.709 nan 8.190 nan 0.000 0.467 1032 P HA -0.097 nan 4.420 nan 0.000 0.223 1032 P C 1.339 178.636 177.300 -0.004 0.000 1.151 1032 P CA 1.011 64.110 63.100 -0.002 0.000 0.787 1032 P CB 0.344 32.042 31.700 -0.002 0.000 0.788 1033 I N -4.382 116.185 120.570 -0.006 0.000 3.564 1033 I HA 0.165 4.335 4.170 0.000 0.000 0.294 1033 I C 0.643 176.757 176.117 -0.006 0.000 1.289 1033 I CA 0.140 61.436 61.300 -0.007 0.000 1.325 1033 I CB -0.363 37.631 38.000 -0.010 0.000 1.039 1033 I HN -0.239 nan 8.210 nan 0.000 0.474 1034 L N 1.061 122.281 121.223 -0.005 0.000 2.317 1034 L HA 0.586 4.926 4.340 0.000 0.000 0.281 1034 L C 0.038 176.907 176.870 -0.002 0.000 1.024 1034 L CA -0.154 54.684 54.840 -0.004 0.000 0.810 1034 L CB 1.833 43.891 42.059 -0.003 0.000 1.240 1034 L HN 0.180 nan 8.230 nan 0.000 0.427 1035 T N 1.651 116.204 114.554 -0.002 0.000 2.637 1035 T HA 0.740 5.090 4.350 0.000 0.000 0.303 1035 T C -1.969 172.731 174.700 -0.001 0.000 1.288 1035 T CA -0.126 61.973 62.100 -0.001 0.000 1.040 1035 T CB 1.672 70.539 68.868 -0.001 0.000 1.644 1035 T HN 0.583 nan 8.240 nan 0.000 0.480 1036 A N 1.923 124.743 122.820 -0.000 0.000 2.457 1036 A HA 0.577 4.898 4.320 0.000 0.000 0.283 1036 A C 0.184 177.768 177.584 -0.000 0.000 1.166 1036 A CA -0.535 51.502 52.037 -0.000 0.000 0.740 1036 A CB 0.554 19.555 19.000 0.001 0.000 1.181 1036 A HN 0.660 nan 8.150 nan 0.000 0.446 1037 N N 1.387 120.086 118.700 -0.001 0.000 2.512 1037 N HA -0.103 4.637 4.740 0.000 0.000 0.183 1037 N C 1.512 177.021 175.510 -0.001 0.000 1.073 1037 N CA 1.092 54.142 53.050 -0.001 0.000 0.911 1037 N CB 0.270 38.755 38.487 -0.003 0.000 0.964 1037 N HN 0.828 nan 8.380 nan 0.000 0.447 1038 E N -0.332 119.867 120.200 -0.000 0.000 2.409 1038 E HA -0.099 4.251 4.350 0.000 0.000 0.198 1038 E C 1.236 177.837 176.600 0.002 0.000 1.024 1038 E CA 1.075 57.475 56.400 0.000 0.000 0.861 1038 E CB -0.804 28.895 29.700 -0.000 0.000 0.788 1038 E HN 0.425 nan 8.360 nan 0.000 0.521 1039 T N -2.205 112.350 114.554 0.003 0.000 3.035 1039 T HA 0.164 4.514 4.350 0.000 0.000 0.268 1039 T C 1.662 176.365 174.700 0.005 0.000 1.109 1039 T CA 0.958 63.060 62.100 0.004 0.000 1.119 1039 T CB -0.215 68.656 68.868 0.005 0.000 0.900 1039 T HN 0.386 nan 8.240 nan 0.000 0.503 1040 G N 0.894 109.696 108.800 0.004 0.000 2.157 1040 G HA2 0.042 4.002 3.960 0.000 0.000 0.248 1040 G HA3 0.042 4.002 3.960 0.000 0.000 0.248 1040 G C 0.149 175.052 174.900 0.006 0.000 0.979 1040 G CA -0.091 45.012 45.100 0.005 0.000 0.650 1040 G HN 1.208 nan 8.290 nan 0.000 0.529 1041 A N -0.450 122.373 122.820 0.006 0.000 2.320 1041 A HA 0.867 5.187 4.320 0.000 0.000 0.334 1041 A C 0.179 177.765 177.584 0.004 0.000 1.147 1041 A CA 0.310 52.351 52.037 0.007 0.000 0.820 1041 A CB 1.284 20.289 19.000 0.008 0.000 1.218 1041 A HN 0.682 nan 8.150 nan 0.000 0.482 1042 T N 3.898 118.455 114.554 0.005 0.000 2.874 1042 T HA 0.317 4.667 4.350 0.000 0.000 0.321 1042 T C 0.032 174.733 174.700 0.003 0.000 1.075 1042 T CA -0.360 61.741 62.100 0.002 0.000 0.966 1042 T CB 0.095 68.963 68.868 0.001 0.000 1.001 1042 T HN 0.556 nan 8.240 nan 0.000 0.476 1043 M N 4.927 124.528 119.600 0.002 0.000 2.252 1043 M HA 0.154 4.634 4.480 0.000 0.000 0.348 1043 M C -1.592 174.708 176.300 0.000 0.000 1.334 1043 M CA -2.416 52.885 55.300 0.002 0.000 1.071 1043 M CB 0.067 32.668 32.600 0.001 0.000 1.763 1043 M HN 0.263 nan 8.290 nan 0.000 0.452 1044 P HA 0.131 nan 4.420 nan 0.000 0.231 1044 P C -0.478 176.820 177.300 -0.003 0.000 1.756 1044 P CA -0.071 63.029 63.100 0.000 0.000 0.990 1044 P CB -0.565 31.137 31.700 0.002 0.000 1.973 1045 V N 3.044 122.956 119.914 -0.004 0.000 2.508 1045 V HA 0.064 4.184 4.120 0.000 0.000 0.281 1045 V C 0.998 177.086 176.094 -0.010 0.000 1.041 1045 V CA 0.059 62.355 62.300 -0.007 0.000 1.016 1045 V CB 0.360 32.178 31.823 -0.007 0.000 0.984 1045 V HN 0.206 nan 8.190 nan 0.000 0.478 1046 L N 6.281 127.498 121.223 -0.011 0.000 2.331 1046 L HA 0.475 4.815 4.340 0.000 0.000 0.268 1046 L C -1.561 175.298 176.870 -0.018 0.000 1.015 1046 L CA -1.752 53.079 54.840 -0.016 0.000 0.807 1046 L CB 0.747 42.795 42.059 -0.017 0.000 1.293 1046 L HN 0.301 nan 8.230 nan 0.000 0.451 1047 P HA -0.121 nan 4.420 nan 0.000 0.218 1047 P C 1.273 178.560 177.300 -0.023 0.000 1.149 1047 P CA 1.099 64.185 63.100 -0.023 0.000 0.817 1047 P CB 0.131 31.814 31.700 -0.028 0.000 0.785 1048 S N -1.495 114.190 115.700 -0.024 0.000 2.547 1048 S HA -0.100 4.370 4.470 0.000 0.000 0.235 1048 S C 1.286 175.876 174.600 -0.016 0.000 0.980 1048 S CA 0.931 59.118 58.200 -0.022 0.000 0.941 1048 S CB -0.820 62.365 63.200 -0.025 0.000 0.763 1048 S HN 0.152 nan 8.310 nan 0.000 0.532 1049 D N 1.396 121.787 120.400 -0.015 0.000 2.346 1049 D HA 0.102 4.742 4.640 0.000 0.000 0.206 1049 D C 1.546 177.838 176.300 -0.013 0.000 1.001 1049 D CA 1.018 55.011 54.000 -0.012 0.000 0.871 1049 D CB 0.337 41.131 40.800 -0.010 0.000 0.943 1049 D HN 0.650 nan 8.370 nan 0.000 0.518 1050 S N -0.559 115.131 115.700 -0.016 0.000 2.628 1050 S HA 0.218 4.688 4.470 0.000 0.000 0.246 1050 S C 0.733 175.321 174.600 -0.019 0.000 1.062 1050 S CA -0.497 57.692 58.200 -0.017 0.000 1.028 1050 S CB 0.599 63.789 63.200 -0.016 0.000 0.985 1050 S HN 0.254 nan 8.310 nan 0.000 0.551 1051 I N -1.370 119.188 120.570 -0.019 0.000 3.174 1051 I HA 0.634 4.804 4.170 0.000 0.000 0.313 1051 I C -1.273 174.833 176.117 -0.019 0.000 1.155 1051 I CA -1.195 60.093 61.300 -0.019 0.000 0.977 1051 I CB 1.581 39.569 38.000 -0.020 0.000 1.248 1051 I HN -0.222 nan 8.210 nan 0.000 0.453 1052 E N 2.215 122.404 120.200 -0.018 0.000 2.259 1052 E HA 0.359 4.709 4.350 0.000 0.000 0.281 1052 E C -0.673 175.914 176.600 -0.022 0.000 1.037 1052 E CA -0.292 56.098 56.400 -0.017 0.000 0.854 1052 E CB 1.164 30.856 29.700 -0.014 0.000 1.051 1052 E HN 0.748 nan 8.360 nan 0.000 0.409 1053 T N 0.636 115.174 114.554 -0.026 0.000 2.930 1053 T HA 0.625 4.975 4.350 0.000 0.000 0.290 1053 T C -0.018 174.659 174.700 -0.039 0.000 1.052 1053 T CA -1.181 60.898 62.100 -0.034 0.000 1.017 1053 T CB 1.761 70.605 68.868 -0.040 0.000 1.137 1053 T HN 0.538 nan 8.240 nan 0.000 0.511 1054 R N -0.192 120.279 120.500 -0.048 0.000 2.810 1054 R HA 0.715 5.055 4.340 0.000 0.000 0.245 1054 R C -0.843 175.402 176.300 -0.091 0.000 1.168 1054 R CA -0.867 55.200 56.100 -0.056 0.000 1.096 1054 R CB 0.315 30.587 30.300 -0.047 0.000 1.259 1054 R HN 0.525 nan 8.270 nan 0.000 0.518 1055 T N 1.587 116.072 114.554 -0.115 0.000 2.817 1055 T HA 0.334 4.684 4.350 0.000 0.000 0.293 1055 T C -0.407 174.106 174.700 -0.311 0.000 0.964 1055 T CA -0.250 61.722 62.100 -0.213 0.000 1.085 1055 T CB 0.997 69.742 68.868 -0.205 0.000 0.921 1055 T HN 0.714 nan 8.240 nan 0.000 0.502 1056 T N 0.563 114.863 114.554 -0.423 0.000 2.896 1056 T HA 0.682 5.032 4.350 0.000 0.000 0.297 1056 T C -1.445 172.860 174.700 -0.659 0.000 1.108 1056 T CA -0.872 60.971 62.100 -0.427 0.000 1.004 1056 T CB 1.021 69.783 68.868 -0.176 0.000 1.159 1056 T HN 0.358 nan 8.240 nan 0.000 0.499 1057 Y N 1.093 121.303 120.300 -0.150 0.000 2.487 1057 Y HA 0.502 5.052 4.550 0.000 0.000 0.337 1057 Y C 1.711 177.369 175.900 -0.403 0.000 1.076 1057 Y CA -1.672 56.226 58.100 -0.337 0.000 1.115 1057 Y CB 1.447 39.579 38.460 -0.546 0.000 1.235 1057 Y HN 0.461 nan 8.280 nan 0.000 0.468 1058 M N 0.304 119.837 119.600 -0.111 0.000 2.077 1058 M HA -0.144 4.336 4.480 0.000 0.000 0.261 1058 M C 0.446 176.807 176.300 0.101 0.000 1.070 1058 M CA 1.635 56.935 55.300 -0.001 0.000 1.125 1058 M CB -1.131 31.517 32.600 0.082 0.000 1.339 1058 M HN 0.986 nan 8.290 nan 0.000 0.409 1059 H N -2.284 116.899 119.070 0.189 0.000 2.741 1059 H HA -0.194 4.362 4.556 0.000 0.000 0.305 1059 H C -0.815 174.668 175.328 0.259 0.000 1.169 1059 H CA 0.467 56.616 56.048 0.168 0.000 1.144 1059 H CB -1.927 27.921 29.762 0.144 0.000 1.397 1059 H HN 0.279 nan 8.280 nan 0.000 0.409 1060 F N -0.393 119.619 119.950 0.104 0.000 2.622 1060 F HA 0.293 4.820 4.527 0.000 0.000 0.318 1060 F C -0.059 175.766 175.800 0.041 0.000 1.135 1060 F CA -0.831 57.210 58.000 0.068 0.000 1.015 1060 F CB 1.268 40.304 39.000 0.061 0.000 1.275 1060 F HN -0.032 nan 8.300 nan 0.000 0.457 1061 N N 1.994 120.507 118.700 -0.310 0.000 2.368 1061 N HA 0.264 5.004 4.740 0.000 0.000 0.178 1061 N C 0.855 176.240 175.510 -0.210 0.000 1.076 1061 N CA 0.391 53.331 53.050 -0.183 0.000 0.889 1061 N CB 0.651 39.040 38.487 -0.164 0.000 1.040 1061 N HN 0.913 nan 8.380 nan 0.000 0.463 1062 G N 0.956 109.429 108.800 -0.545 0.000 2.171 1062 G HA2 -0.294 3.666 3.960 0.000 0.000 0.238 1062 G HA3 -0.294 3.666 3.960 0.000 0.000 0.238 1062 G C 0.903 175.706 174.900 -0.160 0.000 1.039 1062 G CA 0.581 45.555 45.100 -0.210 0.000 0.759 1062 G HN 0.408 nan 8.290 nan 0.000 0.501 1063 S N -0.883 114.667 115.700 -0.249 0.000 2.402 1063 S HA 0.012 4.482 4.470 0.000 0.000 0.229 1063 S C 1.565 176.125 174.600 -0.067 0.000 1.021 1063 S CA 1.362 59.483 58.200 -0.132 0.000 0.974 1063 S CB -0.017 63.100 63.200 -0.138 0.000 0.800 1063 S HN 0.553 nan 8.310 nan 0.000 0.484 1064 E N 1.219 121.383 120.200 -0.060 0.000 2.427 1064 E HA -0.051 4.299 4.350 0.000 0.000 0.196 1064 E C 1.040 177.683 176.600 0.071 0.000 1.028 1064 E CA 1.248 57.660 56.400 0.021 0.000 0.864 1064 E CB -0.033 29.697 29.700 0.048 0.000 0.813 1064 E HN 0.854 nan 8.360 nan 0.000 0.514 1065 T N -1.813 112.774 114.554 0.055 0.000 3.069 1065 T HA 0.058 4.409 4.350 0.000 0.000 0.252 1065 T C 0.455 175.171 174.700 0.027 0.000 1.053 1065 T CA -0.451 61.678 62.100 0.048 0.000 0.964 1065 T CB 0.250 69.144 68.868 0.045 0.000 1.005 1065 T HN -0.078 nan 8.240 nan 0.000 0.532 1066 D N 2.285 122.702 120.400 0.029 0.000 2.414 1066 D HA 0.020 4.660 4.640 0.000 0.000 0.242 1066 D C 1.878 178.211 176.300 0.055 0.000 1.129 1066 D CA 0.065 54.075 54.000 0.016 0.000 0.885 1066 D CB 1.965 42.764 40.800 -0.003 0.000 1.198 1066 D HN 0.136 nan 8.370 nan 0.000 0.437 1067 V N 1.858 121.787 119.914 0.025 0.000 2.688 1067 V HA -0.215 3.905 4.120 0.000 0.000 0.256 1067 V C 2.010 178.137 176.094 0.056 0.000 1.084 1067 V CA 1.871 64.204 62.300 0.056 0.000 1.103 1067 V CB -0.663 31.083 31.823 -0.129 0.000 0.688 1067 V HN 0.546 nan 8.190 nan 0.000 0.480 1068 E N 0.119 120.325 120.200 0.009 0.000 2.077 1068 E HA -0.193 4.158 4.350 0.000 0.000 0.193 1068 E C 2.054 178.652 176.600 -0.003 0.000 0.989 1068 E CA 1.992 58.385 56.400 -0.012 0.000 0.800 1068 E CB -0.754 28.936 29.700 -0.017 0.000 0.746 1068 E HN 0.678 nan 8.360 nan 0.000 0.452 1069 C N -0.663 118.660 119.300 0.038 0.000 2.486 1069 C HA 0.067 4.527 4.460 0.000 0.000 0.279 1069 C C 2.416 177.466 174.990 0.100 0.000 1.302 1069 C CA 0.446 59.490 59.018 0.044 0.000 1.720 1069 C CB -1.482 26.288 27.740 0.050 0.000 2.030 1069 C HN 0.613 nan 8.230 nan 0.000 0.490 1070 F N 1.402 121.353 119.950 0.001 0.000 2.126 1070 F HA 0.004 4.532 4.527 0.000 0.000 0.299 1070 F C 1.637 177.452 175.800 0.024 0.000 1.096 1070 F CA 1.768 59.790 58.000 0.037 0.000 1.255 1070 F CB -0.180 38.878 39.000 0.097 0.000 0.997 1070 F HN 0.140 nan 8.300 nan 0.000 0.479 1071 L N -0.830 120.381 121.223 -0.021 0.000 2.728 1071 L HA 0.281 4.621 4.340 0.000 0.000 0.238 1071 L C 1.840 178.590 176.870 -0.201 0.000 1.143 1071 L CA 0.411 55.147 54.840 -0.172 0.000 0.937 1071 L CB -0.240 41.760 42.059 -0.097 0.000 1.225 1071 L HN 0.180 nan 8.230 nan 0.000 0.507 1072 G N 0.978 109.691 108.800 -0.145 0.000 3.383 1072 G HA2 0.114 4.074 3.960 0.000 0.000 0.251 1072 G HA3 0.114 4.074 3.960 0.000 0.000 0.251 1072 G C 0.505 175.306 174.900 -0.166 0.000 1.203 1072 G CA -0.358 44.642 45.100 -0.168 0.000 0.852 1072 G HN 0.301 nan 8.290 nan 0.000 0.531 1073 R N -0.894 119.507 120.500 -0.165 0.000 2.803 1073 R HA 0.774 5.114 4.340 0.000 0.000 0.276 1073 R C -0.322 175.891 176.300 -0.145 0.000 0.978 1073 R CA -0.841 55.174 56.100 -0.142 0.000 0.939 1073 R CB 1.368 31.606 30.300 -0.103 0.000 1.179 1073 R HN -0.053 nan 8.270 nan 0.000 0.472 1074 A N 1.424 124.168 122.820 -0.127 0.000 2.520 1074 A HA 0.488 4.808 4.320 0.000 0.000 0.245 1074 A C -0.191 177.405 177.584 0.020 0.000 1.072 1074 A CA 0.164 52.153 52.037 -0.079 0.000 0.761 1074 A CB 0.046 18.990 19.000 -0.094 0.000 1.004 1074 A HN 0.880 nan 8.150 nan 0.000 0.499 1075 A N 1.770 124.640 122.820 0.082 0.000 2.414 1075 A HA 0.540 4.860 4.320 0.000 0.000 0.306 1075 A C -0.225 177.414 177.584 0.091 0.000 1.054 1075 A CA -0.362 51.733 52.037 0.097 0.000 0.724 1075 A CB 0.835 19.844 19.000 0.016 0.000 1.267 1075 A HN 1.466 nan 8.150 nan 0.000 0.418 1076 C N 2.905 122.202 119.300 -0.005 0.000 2.651 1076 C HA 0.397 4.857 4.460 0.000 0.000 0.410 1076 C C 1.578 176.437 174.990 -0.218 0.000 1.372 1076 C CA 0.571 59.360 59.018 -0.381 0.000 1.707 1076 C CB -1.053 26.458 27.740 -0.381 0.000 2.501 1076 C HN 1.200 nan 8.230 nan 0.000 0.598 1077 V N 2.514 122.292 119.914 -0.227 0.000 3.605 1077 V HA 0.397 4.518 4.120 0.000 0.000 0.284 1077 V C 0.140 176.167 176.094 -0.111 0.000 1.386 1077 V CA 0.548 62.803 62.300 -0.075 0.000 1.053 1077 V CB -0.978 30.902 31.823 0.095 0.000 0.857 1077 V HN 0.951 nan 8.190 nan 0.000 0.436 1078 H N -0.939 117.851 119.070 -0.467 0.000 3.121 1078 H HA 0.681 5.237 4.556 0.000 0.000 0.337 1078 H C -1.985 173.035 175.328 -0.514 0.000 1.198 1078 H CA -0.248 55.450 56.048 -0.583 0.000 1.274 1078 H CB 2.134 31.150 29.762 -1.243 0.000 1.954 1078 H HN -0.028 nan 8.280 nan 0.000 0.531 1079 V N 4.120 123.409 119.914 -1.042 0.000 2.482 1079 V HA 0.491 4.611 4.120 0.000 0.000 0.295 1079 V C 0.073 175.662 176.094 -0.841 0.000 1.026 1079 V CA -0.364 61.498 62.300 -0.730 0.000 0.856 1079 V CB 1.341 32.913 31.823 -0.419 0.000 1.001 1079 V HN 0.879 nan 8.190 nan 0.000 0.424 1080 T N 3.086 117.280 114.554 -0.600 0.000 2.927 1080 T HA 0.681 5.031 4.350 0.000 0.000 0.286 1080 T C -1.165 173.410 174.700 -0.208 0.000 1.040 1080 T CA -0.468 61.441 62.100 -0.319 0.000 1.010 1080 T CB 2.128 70.957 68.868 -0.064 0.000 1.177 1080 T HN 0.825 nan 8.240 nan 0.000 0.546 1081 E N 1.646 121.784 120.200 -0.104 0.000 2.263 1081 E HA 0.566 4.917 4.350 0.000 0.000 0.268 1081 E C -1.059 175.518 176.600 -0.039 0.000 0.884 1081 E CA -0.737 55.612 56.400 -0.084 0.000 0.766 1081 E CB 1.182 30.837 29.700 -0.075 0.000 1.196 1081 E HN 0.695 nan 8.360 nan 0.000 0.416 1082 I N -0.185 120.359 120.570 -0.042 0.000 3.002 1082 I HA 0.574 4.744 4.170 0.000 0.000 0.310 1082 I C -0.795 175.290 176.117 -0.052 0.000 1.087 1082 I CA -0.999 60.290 61.300 -0.020 0.000 1.017 1082 I CB 2.211 40.230 38.000 0.031 0.000 1.226 1082 I HN 0.432 nan 8.210 nan 0.000 0.443 1083 Q N 1.874 121.633 119.800 -0.069 0.000 2.433 1083 Q HA 0.446 4.786 4.340 0.000 0.000 0.279 1083 Q C -1.325 174.587 176.000 -0.147 0.000 1.105 1083 Q CA -0.928 54.818 55.803 -0.095 0.000 0.815 1083 Q CB 2.563 31.247 28.738 -0.090 0.000 1.403 1083 Q HN 0.592 nan 8.270 nan 0.000 0.435 1084 N N 1.976 120.590 118.700 -0.143 0.000 2.524 1084 N HA 0.304 5.044 4.740 0.000 0.000 0.261 1084 N C -1.870 173.547 175.510 -0.155 0.000 0.998 1084 N CA -0.273 52.662 53.050 -0.192 0.000 0.915 1084 N CB 0.677 39.069 38.487 -0.159 0.000 1.187 1084 N HN 0.592 nan 8.380 nan 0.000 0.507 1085 K N 0.655 120.941 120.400 -0.189 0.000 2.556 1085 K HA 0.372 4.692 4.320 0.000 0.000 0.289 1085 K C -1.281 175.183 176.600 -0.227 0.000 1.040 1085 K CA -0.904 55.287 56.287 -0.159 0.000 0.894 1085 K CB 0.680 33.096 32.500 -0.142 0.000 1.547 1085 K HN 0.019 nan 8.250 nan 0.000 0.417 1086 D N 0.351 120.558 120.400 -0.322 0.000 2.472 1086 D HA 0.063 4.703 4.640 0.000 0.000 0.248 1086 D C 0.470 176.602 176.300 -0.279 0.000 1.174 1086 D CA 0.434 54.132 54.000 -0.503 0.000 0.883 1086 D CB 1.382 41.892 40.800 -0.484 0.000 1.149 1086 D HN 0.622 nan 8.370 nan 0.000 0.488 1087 A N 3.380 126.073 122.820 -0.211 0.000 2.218 1087 A HA 0.023 4.343 4.320 0.000 0.000 0.209 1087 A C 1.046 178.623 177.584 -0.012 0.000 1.168 1087 A CA 0.169 52.133 52.037 -0.122 0.000 0.804 1087 A CB 0.094 19.097 19.000 0.006 0.000 0.834 1087 A HN 0.510 nan 8.150 nan 0.000 0.482 1088 T N 0.065 114.601 114.554 -0.030 0.000 2.888 1088 T HA 0.423 4.773 4.350 0.000 0.000 0.301 1088 T C 1.448 176.158 174.700 0.017 0.000 1.001 1088 T CA 0.890 63.001 62.100 0.017 0.000 1.147 1088 T CB 0.938 69.801 68.868 -0.008 0.000 0.931 1088 T HN 1.244 nan 8.240 nan 0.000 0.541 1089 G N 2.883 111.715 108.800 0.054 0.000 2.268 1089 G HA2 -0.236 3.725 3.960 0.000 0.000 0.240 1089 G HA3 -0.236 3.725 3.960 0.000 0.000 0.240 1089 G C 0.241 175.183 174.900 0.070 0.000 1.010 1089 G CA -0.317 44.812 45.100 0.048 0.000 0.618 1089 G HN 0.737 nan 8.290 nan 0.000 0.516 1090 I N 1.969 122.597 120.570 0.096 0.000 2.471 1090 I HA 0.230 4.400 4.170 0.000 0.000 0.286 1090 I C 0.575 176.823 176.117 0.218 0.000 1.079 1090 I CA -0.200 61.182 61.300 0.137 0.000 1.398 1090 I CB 0.874 38.944 38.000 0.117 0.000 1.403 1090 I HN -0.016 nan 8.210 nan 0.000 0.530 1091 D N 3.614 124.112 120.400 0.163 0.000 2.389 1091 D HA 0.024 4.664 4.640 0.000 0.000 0.206 1091 D C 0.296 176.681 176.300 0.142 0.000 1.055 1091 D CA 0.778 54.858 54.000 0.133 0.000 0.856 1091 D CB 0.336 41.185 40.800 0.082 0.000 0.957 1091 D HN 0.425 nan 8.370 nan 0.000 0.509 1092 N N 0.446 119.262 118.700 0.193 0.000 2.609 1092 N HA 0.069 4.809 4.740 0.000 0.000 0.268 1092 N C 0.407 176.087 175.510 0.283 0.000 1.106 1092 N CA -0.163 52.997 53.050 0.183 0.000 0.823 1092 N CB 0.698 39.248 38.487 0.105 0.000 1.263 1092 N HN 0.116 nan 8.380 nan 0.000 0.533 1093 H N 0.662 119.853 119.070 0.202 0.000 2.457 1093 H HA -0.061 4.495 4.556 0.000 0.000 0.294 1093 H C 1.723 177.068 175.328 0.029 0.000 1.064 1093 H CA 0.827 57.029 56.048 0.256 0.000 1.330 1093 H CB 0.926 31.026 29.762 0.563 0.000 1.395 1093 H HN 0.407 nan 8.280 nan 0.000 0.541 1094 R N 1.124 121.601 120.500 -0.038 0.000 2.093 1094 R HA -0.079 4.261 4.340 0.000 0.000 0.224 1094 R C 1.832 178.026 176.300 -0.177 0.000 1.101 1094 R CA 0.968 56.797 56.100 -0.452 0.000 0.979 1094 R CB 0.243 30.293 30.300 -0.417 0.000 0.877 1094 R HN 0.355 nan 8.270 nan 0.000 0.441 1095 E N -0.641 119.530 120.200 -0.048 0.000 2.285 1095 E HA -0.066 4.284 4.350 0.000 0.000 0.194 1095 E C 1.344 177.935 176.600 -0.016 0.000 0.997 1095 E CA 0.770 57.159 56.400 -0.019 0.000 0.845 1095 E CB 0.235 29.943 29.700 0.013 0.000 0.782 1095 E HN 0.385 nan 8.360 nan 0.000 0.491 1096 A N 0.732 123.550 122.820 -0.004 0.000 2.218 1096 A HA -0.019 4.301 4.320 0.000 0.000 0.209 1096 A C 0.601 178.157 177.584 -0.047 0.000 1.168 1096 A CA 0.175 52.200 52.037 -0.019 0.000 0.804 1096 A CB 0.141 19.135 19.000 -0.010 0.000 0.834 1096 A HN 0.016 nan 8.150 nan 0.000 0.482 1097 K N -1.828 118.536 120.400 -0.061 0.000 3.391 1097 K HA -0.188 4.132 4.320 0.000 0.000 0.307 1097 K C 0.689 177.263 176.600 -0.044 0.000 1.304 1097 K CA 0.991 57.240 56.287 -0.064 0.000 0.904 1097 K CB -2.483 29.987 32.500 -0.050 0.000 1.293 1097 K HN 0.551 nan 8.250 nan 0.000 0.470 1098 L N -0.330 120.878 121.223 -0.024 0.000 2.275 1098 L HA -0.034 4.306 4.340 0.000 0.000 0.215 1098 L C 1.121 178.115 176.870 0.206 0.000 1.119 1098 L CA 1.239 56.068 54.840 -0.019 0.000 0.790 1098 L CB -0.141 41.871 42.059 -0.078 0.000 0.919 1098 L HN 0.314 nan 8.230 nan 0.000 0.443 1099 F N -2.848 117.198 119.950 0.160 0.000 2.668 1099 F HA 0.642 5.169 4.527 0.000 0.000 0.309 1099 F C -1.154 174.811 175.800 0.275 0.000 1.117 1099 F CA -1.270 56.881 58.000 0.251 0.000 0.951 1099 F CB 1.229 40.472 39.000 0.405 0.000 1.323 1099 F HN -0.361 nan 8.300 nan 0.000 0.451 1100 N N 1.177 120.089 118.700 0.355 0.000 2.331 1100 N HA 0.332 5.072 4.740 0.000 0.000 0.280 1100 N C -2.469 173.324 175.510 0.472 0.000 1.155 1100 N CA -0.505 52.676 53.050 0.218 0.000 0.822 1100 N CB 2.662 41.277 38.487 0.214 0.000 1.619 1100 N HN 0.918 nan 8.380 nan 0.000 0.476 1101 D N -0.080 120.525 120.400 0.343 0.000 2.457 1101 D HA 0.318 4.958 4.640 0.000 0.000 0.240 1101 D C -0.988 175.526 176.300 0.357 0.000 1.041 1101 D CA -0.430 53.764 54.000 0.323 0.000 0.861 1101 D CB 1.568 42.493 40.800 0.207 0.000 1.394 1101 D HN 0.364 nan 8.370 nan 0.000 0.473 1102 W N 3.020 124.383 121.300 0.105 0.000 2.362 1102 W HA 0.386 5.046 4.660 0.000 0.000 0.316 1102 W C -0.587 175.881 176.519 -0.085 0.000 1.024 1102 W CA -1.393 55.936 57.345 -0.026 0.000 1.270 1102 W CB 1.282 30.709 29.460 -0.055 0.000 1.273 1102 W HN 0.289 nan 8.180 nan 0.000 0.424 1103 K N 6.994 127.208 120.400 -0.310 0.000 2.307 1103 K HA 0.169 4.489 4.320 0.000 0.000 0.285 1103 K C -0.083 175.935 176.600 -0.970 0.000 1.073 1103 K CA 0.105 56.119 56.287 -0.456 0.000 0.996 1103 K CB -0.415 31.962 32.500 -0.206 0.000 0.994 1103 K HN 0.572 nan 8.250 nan 0.000 0.452 1104 I N 5.774 125.654 120.570 -1.150 0.000 2.741 1104 I HA -0.075 4.095 4.170 0.000 0.000 0.288 1104 I C 0.523 176.226 176.117 -0.690 0.000 1.192 1104 I CA 0.483 60.923 61.300 -1.435 0.000 1.426 1104 I CB -0.218 37.209 38.000 -0.954 0.000 1.367 1104 I HN 0.815 nan 8.210 nan 0.000 0.563 1105 N N 5.674 124.111 118.700 -0.440 0.000 3.043 1105 N HA 0.133 4.873 4.740 0.000 0.000 0.243 1105 N C -1.210 174.344 175.510 0.072 0.000 1.347 1105 N CA -0.737 52.232 53.050 -0.135 0.000 0.896 1105 N CB 1.437 39.861 38.487 -0.105 0.000 1.501 1105 N HN 0.245 nan 8.380 nan 0.000 0.504 1106 L N 1.188 122.404 121.223 -0.011 0.000 2.984 1106 L HA 0.380 4.720 4.340 0.000 0.000 0.246 1106 L C 0.947 177.794 176.870 -0.038 0.000 1.268 1106 L CA 0.310 55.148 54.840 -0.003 0.000 1.054 1106 L CB -0.435 41.562 42.059 -0.102 0.000 1.393 1106 L HN 0.673 nan 8.230 nan 0.000 0.532 1107 S N -2.570 113.109 115.700 -0.035 0.000 2.603 1107 S HA 0.054 4.524 4.470 0.000 0.000 0.232 1107 S C 1.843 176.387 174.600 -0.094 0.000 1.016 1107 S CA 0.397 58.529 58.200 -0.112 0.000 0.976 1107 S CB 0.636 63.756 63.200 -0.133 0.000 0.921 1107 S HN 0.369 nan 8.310 nan 0.000 0.516 1108 S N 1.477 117.184 115.700 0.012 0.000 2.357 1108 S HA 0.195 4.665 4.470 0.000 0.000 0.221 1108 S C 0.550 175.151 174.600 0.001 0.000 1.031 1108 S CA 0.621 58.849 58.200 0.046 0.000 0.982 1108 S CB -0.157 63.143 63.200 0.168 0.000 0.853 1108 S HN 0.394 nan 8.310 nan 0.000 0.458 1109 L N 2.694 123.912 121.223 -0.008 0.000 2.275 1109 L HA 0.329 4.669 4.340 0.000 0.000 0.288 1109 L C 1.460 178.305 176.870 -0.041 0.000 1.046 1109 L CA -0.558 54.267 54.840 -0.024 0.000 0.805 1109 L CB 1.746 43.784 42.059 -0.035 0.000 1.193 1109 L HN 0.195 nan 8.230 nan 0.000 0.426 1110 V N 0.484 120.389 119.914 -0.014 0.000 2.626 1110 V HA -0.218 3.902 4.120 0.000 0.000 0.252 1110 V C 1.871 178.002 176.094 0.062 0.000 1.067 1110 V CA 1.166 63.478 62.300 0.021 0.000 1.081 1110 V CB -0.632 31.296 31.823 0.174 0.000 0.686 1110 V HN 0.936 nan 8.190 nan 0.000 0.468 1111 Q N -0.045 119.778 119.800 0.039 0.000 2.030 1111 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 1111 Q C 2.282 178.290 176.000 0.015 0.000 0.986 1111 Q CA 2.241 58.065 55.803 0.035 0.000 0.843 1111 Q CB -0.328 28.420 28.738 0.016 0.000 0.904 1111 Q HN 0.640 nan 8.270 nan 0.000 0.420 1112 L N 0.720 121.938 121.223 -0.009 0.000 2.156 1112 L HA -0.105 4.235 4.340 0.000 0.000 0.208 1112 L C 2.364 179.231 176.870 -0.006 0.000 1.095 1112 L CA 1.479 56.303 54.840 -0.026 0.000 0.770 1112 L CB -0.365 41.678 42.059 -0.027 0.000 0.914 1112 L HN 0.044 nan 8.230 nan 0.000 0.439 1113 R N -0.161 120.327 120.500 -0.019 0.000 2.083 1113 R HA -0.244 4.096 4.340 0.000 0.000 0.237 1113 R C 2.429 178.771 176.300 0.071 0.000 1.137 1113 R CA 2.024 58.099 56.100 -0.043 0.000 0.951 1113 R CB -0.280 29.890 30.300 -0.217 0.000 0.851 1113 R HN 0.367 nan 8.270 nan 0.000 0.434 1114 K N 0.468 120.957 120.400 0.150 0.000 2.097 1114 K HA -0.147 4.173 4.320 0.000 0.000 0.206 1114 K C 1.837 178.545 176.600 0.179 0.000 1.049 1114 K CA 1.459 57.883 56.287 0.230 0.000 0.933 1114 K CB 0.098 32.736 32.500 0.228 0.000 0.717 1114 K HN 0.156 nan 8.250 nan 0.000 0.442 1115 K N 0.488 120.961 120.400 0.121 0.000 2.057 1115 K HA -0.097 4.223 4.320 0.000 0.000 0.206 1115 K C 2.189 178.944 176.600 0.258 0.000 1.050 1115 K CA 1.124 57.491 56.287 0.133 0.000 0.935 1115 K CB -0.106 32.296 32.500 -0.162 0.000 0.715 1115 K HN 0.170 nan 8.250 nan 0.000 0.439 1116 L N 1.149 122.496 121.223 0.208 0.000 2.056 1116 L HA -0.162 4.178 4.340 0.000 0.000 0.207 1116 L C 1.889 178.963 176.870 0.341 0.000 1.078 1116 L CA 1.263 56.290 54.840 0.311 0.000 0.749 1116 L CB -0.298 41.878 42.059 0.195 0.000 0.901 1116 L HN 0.198 nan 8.230 nan 0.000 0.433 1117 E N -0.105 120.241 120.200 0.243 0.000 2.515 1117 E HA -0.162 4.188 4.350 0.000 0.000 0.201 1117 E C 1.774 178.541 176.600 0.279 0.000 1.071 1117 E CA 0.151 56.746 56.400 0.326 0.000 0.880 1117 E CB 0.058 29.980 29.700 0.371 0.000 0.828 1117 E HN 0.271 nan 8.360 nan 0.000 0.540 1118 L N -0.027 121.225 121.223 0.047 0.000 2.465 1118 L HA -0.003 4.337 4.340 0.000 0.000 0.224 1118 L C -0.019 176.499 176.870 -0.587 0.000 1.145 1118 L CA 1.244 55.888 54.840 -0.326 0.000 0.834 1118 L CB 0.029 41.749 42.059 -0.566 0.000 0.944 1118 L HN -0.062 nan 8.230 nan 0.000 0.451 1119 F N -3.243 116.860 119.950 0.255 0.000 2.611 1119 F HA 0.374 4.901 4.527 0.000 0.000 0.324 1119 F C 1.538 177.491 175.800 0.256 0.000 1.061 1119 F CA -0.724 57.414 58.000 0.230 0.000 0.954 1119 F CB 0.800 39.949 39.000 0.248 0.000 1.301 1119 F HN -0.464 nan 8.300 nan 0.000 0.482 1120 T N -1.143 113.620 114.554 0.349 0.000 2.953 1120 T HA 0.075 4.425 4.350 0.000 0.000 0.247 1120 T C -0.689 173.988 174.700 -0.039 0.000 1.029 1120 T CA 1.079 63.222 62.100 0.071 0.000 1.144 1120 T CB -0.121 68.566 68.868 -0.302 0.000 0.870 1120 T HN 0.272 nan 8.240 nan 0.000 0.446 1121 Y N 1.297 121.863 120.300 0.443 0.000 2.409 1121 Y HA 0.613 5.163 4.550 0.000 0.000 0.343 1121 Y C -0.371 175.847 175.900 0.530 0.000 0.973 1121 Y CA -2.073 56.265 58.100 0.396 0.000 1.064 1121 Y CB 1.545 40.141 38.460 0.228 0.000 1.207 1121 Y HN -0.087 nan 8.280 nan 0.000 0.452 1122 V N 0.451 120.721 119.914 0.592 0.000 2.841 1122 V HA 0.738 4.858 4.120 0.000 0.000 0.310 1122 V C -0.965 175.290 176.094 0.268 0.000 1.090 1122 V CA -1.214 61.373 62.300 0.478 0.000 0.930 1122 V CB 2.185 34.326 31.823 0.530 0.000 1.014 1122 V HN 0.854 nan 8.190 nan 0.000 0.425 1123 R N 3.458 124.052 120.500 0.156 0.000 2.502 1123 R HA 0.816 5.156 4.340 0.000 0.000 0.300 1123 R C -1.856 174.401 176.300 -0.073 0.000 0.984 1123 R CA -0.410 55.525 56.100 -0.274 0.000 0.882 1123 R CB 1.837 31.969 30.300 -0.281 0.000 1.180 1123 R HN 0.999 nan 8.270 nan 0.000 0.444 1124 F N -0.261 119.775 119.950 0.143 0.000 2.741 1124 F HA 0.458 4.985 4.527 0.000 0.000 0.311 1124 F C -1.536 174.458 175.800 0.323 0.000 1.149 1124 F CA -1.478 56.643 58.000 0.202 0.000 0.930 1124 F CB 0.713 39.822 39.000 0.181 0.000 1.312 1124 F HN 0.217 nan 8.300 nan 0.000 0.450 1125 D N 0.926 121.659 120.400 0.555 0.000 2.253 1125 D HA 0.526 5.166 4.640 0.000 0.000 0.249 1125 D C -0.791 175.751 176.300 0.403 0.000 1.049 1125 D CA -0.146 54.121 54.000 0.445 0.000 0.929 1125 D CB 1.970 42.983 40.800 0.354 0.000 1.176 1125 D HN 0.554 nan 8.370 nan 0.000 0.437 1126 S N 0.300 116.189 115.700 0.314 0.000 2.501 1126 S HA 0.308 4.778 4.470 0.000 0.000 0.301 1126 S C -0.351 174.174 174.600 -0.124 0.000 1.096 1126 S CA -0.778 57.464 58.200 0.071 0.000 1.063 1126 S CB 1.884 65.246 63.200 0.270 0.000 1.042 1126 S HN 0.392 nan 8.310 nan 0.000 0.494 1127 E N 2.285 122.227 120.200 -0.430 0.000 2.185 1127 E HA 0.331 4.681 4.350 0.000 0.000 0.261 1127 E C -1.718 174.557 176.600 -0.542 0.000 0.879 1127 E CA -0.434 55.756 56.400 -0.351 0.000 0.756 1127 E CB 0.718 30.247 29.700 -0.284 0.000 1.152 1127 E HN 0.567 nan 8.360 nan 0.000 0.416 1128 Y N 1.796 121.845 120.300 -0.418 0.000 2.361 1128 Y HA 0.350 4.900 4.550 0.000 0.000 0.332 1128 Y C 0.141 175.753 175.900 -0.479 0.000 1.101 1128 Y CA -0.284 57.533 58.100 -0.470 0.000 1.137 1128 Y CB 2.326 40.345 38.460 -0.735 0.000 1.207 1128 Y HN 0.301 nan 8.280 nan 0.000 0.463 1129 T N 5.015 119.541 114.554 -0.046 0.000 2.881 1129 T HA 0.555 4.905 4.350 0.000 0.000 0.291 1129 T C -0.690 174.078 174.700 0.114 0.000 0.990 1129 T CA -0.548 61.524 62.100 -0.047 0.000 0.976 1129 T CB 0.421 69.241 68.868 -0.081 0.000 0.970 1129 T HN 0.345 nan 8.240 nan 0.000 0.438 1130 I N 3.829 124.407 120.570 0.013 0.000 2.362 1130 I HA 0.471 4.642 4.170 0.000 0.000 0.289 1130 I C -0.773 175.383 176.117 0.066 0.000 0.994 1130 I CA -0.987 60.369 61.300 0.094 0.000 1.158 1130 I CB 1.593 39.684 38.000 0.151 0.000 1.315 1130 I HN 0.339 nan 8.210 nan 0.000 0.451 1131 L N 7.040 128.379 121.223 0.194 0.000 2.296 1131 L HA 0.836 5.176 4.340 0.000 0.000 0.286 1131 L C -0.370 176.625 176.870 0.208 0.000 1.023 1131 L CA -0.068 54.888 54.840 0.193 0.000 0.812 1131 L CB 1.395 43.556 42.059 0.171 0.000 1.223 1131 L HN 0.686 nan 8.230 nan 0.000 0.421 1132 A N 3.071 126.053 122.820 0.269 0.000 2.318 1132 A HA 0.823 5.143 4.320 0.000 0.000 0.317 1132 A C -0.418 177.213 177.584 0.079 0.000 1.159 1132 A CA -0.055 52.069 52.037 0.145 0.000 0.799 1132 A CB 1.007 20.078 19.000 0.118 0.000 1.194 1132 A HN 0.771 nan 8.150 nan 0.000 0.479 1133 T N -0.774 113.793 114.554 0.022 0.000 2.906 1133 T HA 0.872 5.222 4.350 0.000 0.000 0.295 1133 T C -0.227 174.464 174.700 -0.016 0.000 1.061 1133 T CA -0.121 61.985 62.100 0.009 0.000 1.000 1133 T CB 1.815 70.687 68.868 0.007 0.000 1.103 1133 T HN 1.725 nan 8.240 nan 0.000 0.486 1134 A N 1.204 124.015 122.820 -0.015 0.000 2.387 1134 A HA 1.021 5.341 4.320 0.000 0.000 0.303 1134 A C -0.116 177.450 177.584 -0.029 0.000 1.145 1134 A CA -0.602 51.420 52.037 -0.025 0.000 0.801 1134 A CB 1.442 20.431 19.000 -0.019 0.000 1.342 1134 A HN 1.987 nan 8.150 nan 0.000 0.440 1135 S N -0.461 115.217 115.700 -0.037 0.000 2.567 1135 S HA 0.608 5.078 4.470 0.000 0.000 0.270 1135 S C -1.493 173.074 174.600 -0.055 0.000 1.152 1135 S CA -0.708 57.465 58.200 -0.046 0.000 0.835 1135 S CB 1.252 64.427 63.200 -0.042 0.000 1.115 1135 S HN 0.655 nan 8.310 nan 0.000 0.459 1136 Q N 1.545 121.300 119.800 -0.074 0.000 2.616 1136 Q HA 0.396 4.736 4.340 0.000 0.000 0.250 1136 Q C -1.855 174.098 176.000 -0.079 0.000 0.991 1136 Q CA -1.848 53.902 55.803 -0.088 0.000 0.707 1136 Q CB 1.732 30.372 28.738 -0.164 0.000 1.247 1136 Q HN 0.629 nan 8.270 nan 0.000 0.491 1137 P HA -0.105 nan 4.420 nan 0.000 0.221 1137 P C -0.365 176.906 177.300 -0.048 0.000 1.150 1137 P CA 1.006 64.076 63.100 -0.049 0.000 0.800 1137 P CB 0.636 32.312 31.700 -0.040 0.000 0.787 1138 D N -0.536 119.834 120.400 -0.050 0.000 2.560 1138 D HA 0.154 4.794 4.640 0.000 0.000 0.277 1138 D C 0.030 176.294 176.300 -0.060 0.000 1.194 1138 D CA -0.614 53.359 54.000 -0.044 0.000 1.092 1138 D CB 0.024 40.806 40.800 -0.031 0.000 1.169 1138 D HN -0.212 nan 8.370 nan 0.000 0.607 1139 S N -0.815 114.857 115.700 -0.047 0.000 2.533 1139 S HA 0.487 4.957 4.470 0.000 0.000 0.282 1139 S C -0.365 174.181 174.600 -0.089 0.000 1.304 1139 S CA -0.306 57.860 58.200 -0.056 0.000 1.063 1139 S CB 0.005 63.187 63.200 -0.030 0.000 0.881 1139 S HN 0.486 nan 8.310 nan 0.000 0.493 1140 A N 4.056 126.783 122.820 -0.155 0.000 2.517 1140 A HA 0.567 4.887 4.320 0.000 0.000 0.297 1140 A C 0.227 177.662 177.584 -0.249 0.000 1.050 1140 A CA -0.779 51.068 52.037 -0.317 0.000 0.694 1140 A CB 0.951 19.592 19.000 -0.598 0.000 1.277 1140 A HN 0.674 nan 8.150 nan 0.000 0.400 1141 N N -0.151 118.409 118.700 -0.233 0.000 2.415 1141 N HA 0.173 4.913 4.740 0.000 0.000 0.176 1141 N C -0.218 175.304 175.510 0.021 0.000 1.042 1141 N CA 1.652 54.680 53.050 -0.036 0.000 0.902 1141 N CB -0.021 38.550 38.487 0.141 0.000 0.986 1141 N HN 0.788 nan 8.380 nan 0.000 0.447 1142 Y N -2.411 117.825 120.300 -0.107 0.000 2.750 1142 Y HA 0.541 5.091 4.550 0.000 0.000 0.335 1142 Y C -0.991 174.808 175.900 -0.169 0.000 1.252 1142 Y CA -1.784 56.266 58.100 -0.083 0.000 1.064 1142 Y CB 0.524 38.987 38.460 0.005 0.000 1.321 1142 Y HN -0.133 nan 8.280 nan 0.000 0.451 1143 S N 0.816 116.574 115.700 0.097 0.000 2.454 1143 S HA 0.753 5.223 4.470 0.000 0.000 0.306 1143 S C -0.788 173.981 174.600 0.281 0.000 1.100 1143 S CA -0.433 57.795 58.200 0.047 0.000 1.087 1143 S CB 1.086 64.286 63.200 -0.001 0.000 1.019 1143 S HN 1.014 nan 8.310 nan 0.000 0.480 1144 S N 2.809 118.685 115.700 0.292 0.000 2.578 1144 S HA 0.475 4.945 4.470 0.000 0.000 0.283 1144 S C -0.450 174.227 174.600 0.129 0.000 1.195 1144 S CA -1.030 57.336 58.200 0.276 0.000 1.050 1144 S CB 0.134 63.516 63.200 0.303 0.000 1.012 1144 S HN 0.721 nan 8.310 nan 0.000 0.511 1145 N N 1.215 119.968 118.700 0.088 0.000 2.488 1145 N HA 0.522 5.263 4.740 0.000 0.000 0.274 1145 N C -0.868 174.661 175.510 0.032 0.000 1.111 1145 N CA -0.115 52.965 53.050 0.049 0.000 0.974 1145 N CB 0.235 38.744 38.487 0.038 0.000 1.089 1145 N HN 0.556 nan 8.380 nan 0.000 0.465 1146 L N 0.963 122.193 121.223 0.012 0.000 2.333 1146 L HA 0.663 5.004 4.340 0.000 0.000 0.263 1146 L C -0.598 176.254 176.870 -0.030 0.000 1.014 1146 L CA -1.202 53.630 54.840 -0.013 0.000 0.820 1146 L CB 1.906 43.945 42.059 -0.033 0.000 1.352 1146 L HN 0.066 nan 8.230 nan 0.000 0.421 1147 V N 1.997 121.893 119.914 -0.030 0.000 2.495 1147 V HA 0.477 4.597 4.120 0.000 0.000 0.298 1147 V C -0.197 175.842 176.094 -0.091 0.000 1.031 1147 V CA -0.640 61.638 62.300 -0.036 0.000 0.871 1147 V CB 2.297 34.156 31.823 0.061 0.000 0.988 1147 V HN 0.407 nan 8.190 nan 0.000 0.432 1148 V N 4.352 124.108 119.914 -0.263 0.000 2.547 1148 V HA 0.486 4.606 4.120 0.000 0.000 0.299 1148 V C -0.186 175.767 176.094 -0.235 0.000 1.040 1148 V CA -0.512 61.606 62.300 -0.303 0.000 0.913 1148 V CB 1.756 33.249 31.823 -0.549 0.000 0.992 1148 V HN 0.935 nan 8.190 nan 0.000 0.449 1149 Q N 2.747 122.460 119.800 -0.145 0.000 2.333 1149 Q HA 0.720 5.060 4.340 0.000 0.000 0.268 1149 Q C -0.878 175.141 176.000 0.032 0.000 1.007 1149 Q CA -0.673 54.959 55.803 -0.284 0.000 0.810 1149 Q CB 1.782 30.237 28.738 -0.472 0.000 1.264 1149 Q HN 0.892 nan 8.270 nan 0.000 0.452 1150 A N 5.374 128.252 122.820 0.097 0.000 2.258 1150 A HA 0.575 4.895 4.320 0.000 0.000 0.316 1150 A C -0.883 176.690 177.584 -0.018 0.000 1.279 1150 A CA -0.631 51.502 52.037 0.159 0.000 0.876 1150 A CB 0.666 19.931 19.000 0.443 0.000 1.170 1150 A HN 0.891 nan 8.150 nan 0.000 0.520 1151 M N 3.444 123.007 119.600 -0.062 0.000 2.311 1151 M HA 0.478 4.958 4.480 0.000 0.000 0.325 1151 M C -1.623 174.602 176.300 -0.124 0.000 1.061 1151 M CA -0.736 54.500 55.300 -0.106 0.000 0.957 1151 M CB 1.299 33.807 32.600 -0.153 0.000 1.646 1151 M HN 0.690 nan 8.290 nan 0.000 0.434 1152 Y N 5.305 125.465 120.300 -0.233 0.000 2.436 1152 Y HA 0.454 5.004 4.550 0.000 0.000 0.343 1152 Y C -1.274 174.488 175.900 -0.231 0.000 1.008 1152 Y CA -0.653 57.310 58.100 -0.228 0.000 1.241 1152 Y CB 0.680 39.020 38.460 -0.200 0.000 1.153 1152 Y HN 0.430 nan 8.280 nan 0.000 0.521 1153 V N 10.278 129.875 119.914 -0.529 0.000 2.259 1153 V HA 0.288 4.408 4.120 0.000 0.000 0.267 1153 V C -2.177 173.452 176.094 -0.775 0.000 1.051 1153 V CA -1.970 59.972 62.300 -0.597 0.000 0.830 1153 V CB 0.410 31.992 31.823 -0.400 0.000 1.080 1153 V HN 0.699 nan 8.190 nan 0.000 0.467 1154 P HA 0.164 nan 4.420 nan 0.000 0.270 1154 P C -2.498 174.545 177.300 -0.430 0.000 1.223 1154 P CA -1.240 61.407 63.100 -0.755 0.000 0.785 1154 P CB -0.202 31.150 31.700 -0.580 0.000 0.923 1155 P HA 0.012 nan 4.420 nan 0.000 0.267 1155 P C 0.823 178.004 177.300 -0.197 0.000 1.209 1155 P CA 1.014 63.924 63.100 -0.316 0.000 0.763 1155 P CB 0.079 31.496 31.700 -0.471 0.000 0.816 1156 G N 2.150 110.857 108.800 -0.155 0.000 2.307 1156 G HA2 -0.125 3.835 3.960 0.000 0.000 0.210 1156 G HA3 -0.125 3.835 3.960 0.000 0.000 0.210 1156 G C 0.306 175.131 174.900 -0.124 0.000 1.005 1156 G CA 0.024 45.059 45.100 -0.108 0.000 0.634 1156 G HN 0.853 nan 8.290 nan 0.000 0.496 1157 A N 2.061 124.774 122.820 -0.179 0.000 2.371 1157 A HA 0.682 5.003 4.320 0.000 0.000 0.257 1157 A C -1.361 176.116 177.584 -0.179 0.000 1.089 1157 A CA -0.520 51.404 52.037 -0.188 0.000 0.794 1157 A CB 0.084 18.927 19.000 -0.261 0.000 1.029 1157 A HN 0.336 nan 8.150 nan 0.000 0.488 1158 P HA 0.048 nan 4.420 nan 0.000 0.267 1158 P C -0.749 176.408 177.300 -0.239 0.000 1.205 1158 P CA 0.081 63.096 63.100 -0.143 0.000 0.765 1158 P CB 0.221 31.877 31.700 -0.074 0.000 0.828 1159 N N 3.817 122.402 118.700 -0.192 0.000 2.499 1159 N HA 0.272 5.012 4.740 0.000 0.000 0.281 1159 N C -2.321 173.027 175.510 -0.270 0.000 1.098 1159 N CA -1.405 51.517 53.050 -0.213 0.000 0.979 1159 N CB 0.009 38.437 38.487 -0.098 0.000 1.121 1159 N HN 0.311 nan 8.380 nan 0.000 0.466 1160 P HA 0.070 nan 4.420 nan 0.000 0.271 1160 P C -0.085 177.079 177.300 -0.227 0.000 1.216 1160 P CA -0.071 62.701 63.100 -0.548 0.000 0.771 1160 P CB 0.830 31.969 31.700 -0.935 0.000 0.864 1161 K N 1.299 121.604 120.400 -0.158 0.000 2.350 1161 K HA 0.190 4.510 4.320 0.000 0.000 0.196 1161 K C 0.435 177.116 176.600 0.134 0.000 1.084 1161 K CA 0.759 57.091 56.287 0.074 0.000 0.967 1161 K CB 0.694 33.211 32.500 0.029 0.000 0.950 1161 K HN 0.554 nan 8.250 nan 0.000 0.512 1162 E N -0.069 120.097 120.200 -0.056 0.000 2.336 1162 E HA 0.124 4.474 4.350 0.000 0.000 0.267 1162 E C 0.269 176.926 176.600 0.094 0.000 0.906 1162 E CA -0.644 55.787 56.400 0.050 0.000 0.781 1162 E CB 1.289 30.895 29.700 -0.156 0.000 1.261 1162 E HN 0.084 nan 8.360 nan 0.000 0.436 1163 W N 2.061 123.576 121.300 0.358 0.000 2.465 1163 W HA -0.066 4.595 4.660 0.000 0.000 0.268 1163 W C 0.024 176.397 176.519 -0.243 0.000 1.242 1163 W CA 1.120 58.474 57.345 0.016 0.000 1.248 1163 W CB -0.132 29.387 29.460 0.099 0.000 1.118 1163 W HN 0.422 nan 8.180 nan 0.000 0.587 1164 D N -0.000 119.791 120.400 -1.014 0.000 2.559 1164 D HA 0.066 4.706 4.640 0.000 0.000 0.234 1164 D C -0.307 175.822 176.300 -0.286 0.000 1.226 1164 D CA -0.503 52.924 54.000 -0.956 0.000 0.830 1164 D CB -0.607 39.369 40.800 -1.374 0.000 1.028 1164 D HN -0.248 nan 8.370 nan 0.000 0.492 1165 D N 0.197 120.598 120.400 0.001 0.000 2.335 1165 D HA -0.089 4.551 4.640 0.000 0.000 0.236 1165 D C 1.159 177.455 176.300 -0.007 0.000 1.297 1165 D CA -0.016 53.977 54.000 -0.011 0.000 0.906 1165 D CB 0.385 41.070 40.800 -0.191 0.000 1.164 1165 D HN 0.286 nan 8.370 nan 0.000 0.469 1166 Y N -1.992 118.287 120.300 -0.034 0.000 2.457 1166 Y HA 0.001 4.551 4.550 0.000 0.000 0.292 1166 Y C 2.003 177.863 175.900 -0.068 0.000 1.125 1166 Y CA 1.120 59.198 58.100 -0.037 0.000 1.254 1166 Y CB -1.345 37.082 38.460 -0.055 0.000 1.012 1166 Y HN 0.279 nan 8.280 nan 0.000 0.555 1167 T N -3.506 110.381 114.554 -1.112 0.000 2.881 1167 T HA -0.240 4.110 4.350 0.000 0.000 0.270 1167 T C 1.081 175.437 174.700 -0.573 0.000 1.068 1167 T CA 1.216 62.760 62.100 -0.927 0.000 1.131 1167 T CB -1.001 67.228 68.868 -1.065 0.000 0.871 1167 T HN 0.597 nan 8.240 nan 0.000 0.479 1168 W N 1.947 123.075 121.300 -0.286 0.000 2.825 1168 W HA 0.236 4.896 4.660 0.000 0.000 0.243 1168 W C 2.488 178.980 176.519 -0.044 0.000 1.293 1168 W CA -0.314 56.941 57.345 -0.151 0.000 1.403 1168 W CB -0.382 29.000 29.460 -0.130 0.000 1.134 1168 W HN 0.328 nan 8.180 nan 0.000 0.666 1169 Q N 0.011 119.871 119.800 0.099 0.000 2.170 1169 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 1169 Q C 1.473 177.528 176.000 0.093 0.000 0.976 1169 Q CA 1.408 57.273 55.803 0.103 0.000 0.858 1169 Q CB -0.352 28.430 28.738 0.073 0.000 0.907 1169 Q HN 0.021 nan 8.270 nan 0.000 0.433 1170 S N -1.192 114.522 115.700 0.023 0.000 3.559 1170 S HA -0.279 4.191 4.470 0.000 0.000 0.369 1170 S C 0.808 175.422 174.600 0.023 0.000 0.987 1170 S CA 0.153 58.356 58.200 0.004 0.000 1.187 1170 S CB -1.007 62.233 63.200 0.066 0.000 0.914 1170 S HN 0.592 nan 8.310 nan 0.000 0.480 1171 A N 0.080 122.906 122.820 0.010 0.000 1.969 1171 A HA 0.069 4.389 4.320 0.000 0.000 0.218 1171 A C 2.158 179.742 177.584 0.001 0.000 1.169 1171 A CA 1.952 53.998 52.037 0.015 0.000 0.635 1171 A CB -0.277 18.731 19.000 0.014 0.000 0.810 1171 A HN 0.711 nan 8.150 nan 0.000 0.445 1172 S N -0.948 114.738 115.700 -0.022 0.000 2.613 1172 S HA 0.122 4.592 4.470 0.000 0.000 0.235 1172 S C 0.281 174.854 174.600 -0.045 0.000 1.073 1172 S CA -0.599 57.583 58.200 -0.030 0.000 0.899 1172 S CB -0.038 63.138 63.200 -0.040 0.000 0.818 1172 S HN 0.517 nan 8.310 nan 0.000 0.484 1173 N N 3.452 122.106 118.700 -0.076 0.000 2.492 1173 N HA 0.231 4.971 4.740 0.000 0.000 0.262 1173 N C -2.717 172.767 175.510 -0.045 0.000 1.202 1173 N CA -1.054 51.936 53.050 -0.100 0.000 0.926 1173 N CB 0.266 38.649 38.487 -0.173 0.000 1.078 1173 N HN 0.216 nan 8.380 nan 0.000 0.454 1174 P HA 0.175 nan 4.420 nan 0.000 0.280 1174 P C -0.847 176.421 177.300 -0.053 0.000 1.244 1174 P CA -0.345 62.741 63.100 -0.022 0.000 0.784 1174 P CB 0.860 32.541 31.700 -0.033 0.000 0.913 1175 S N 1.164 116.841 115.700 -0.039 0.000 2.579 1175 S HA 0.674 5.144 4.470 0.000 0.000 0.272 1175 S C -0.728 173.853 174.600 -0.032 0.000 1.141 1175 S CA -0.749 57.406 58.200 -0.075 0.000 0.843 1175 S CB 1.198 64.345 63.200 -0.089 0.000 1.122 1175 S HN 0.195 nan 8.310 nan 0.000 0.468 1176 V N 0.911 120.790 119.914 -0.058 0.000 2.628 1176 V HA 0.710 4.830 4.120 0.000 0.000 0.306 1176 V C -1.331 174.823 176.094 0.100 0.000 1.045 1176 V CA -0.745 61.635 62.300 0.132 0.000 0.905 1176 V CB 0.942 32.896 31.823 0.218 0.000 0.997 1176 V HN 0.851 nan 8.190 nan 0.000 0.436 1177 F N 4.642 124.783 119.950 0.319 0.000 2.507 1177 F HA 0.861 5.388 4.527 0.000 0.000 0.325 1177 F C -0.341 175.699 175.800 0.400 0.000 1.116 1177 F CA -0.624 57.544 58.000 0.281 0.000 0.930 1177 F CB 1.855 40.948 39.000 0.155 0.000 1.146 1177 F HN 0.612 nan 8.300 nan 0.000 0.447 1178 F N -0.395 119.708 119.950 0.256 0.000 2.686 1178 F HA 0.657 5.184 4.527 0.000 0.000 0.311 1178 F C -1.463 174.426 175.800 0.147 0.000 1.128 1178 F CA -1.872 56.239 58.000 0.185 0.000 0.946 1178 F CB 1.141 40.239 39.000 0.163 0.000 1.336 1178 F HN 0.169 nan 8.300 nan 0.000 0.457 1179 K N 1.645 122.156 120.400 0.186 0.000 2.270 1179 K HA 0.531 4.851 4.320 0.000 0.000 0.276 1179 K C -0.714 175.903 176.600 0.028 0.000 1.023 1179 K CA -0.849 55.474 56.287 0.059 0.000 0.955 1179 K CB 1.724 34.286 32.500 0.103 0.000 0.975 1179 K HN 0.523 nan 8.250 nan 0.000 0.471 1180 V N 2.104 121.991 119.914 -0.045 0.000 2.740 1180 V HA 0.103 4.223 4.120 0.000 0.000 0.303 1180 V C 1.439 177.564 176.094 0.051 0.000 1.054 1180 V CA 1.527 63.816 62.300 -0.019 0.000 1.106 1180 V CB 0.563 32.361 31.823 -0.040 0.000 0.957 1180 V HN 1.169 nan 8.190 nan 0.000 0.486 1181 G N 3.280 112.126 108.800 0.077 0.000 2.284 1181 G HA2 -0.193 3.767 3.960 0.000 0.000 0.230 1181 G HA3 -0.193 3.767 3.960 0.000 0.000 0.230 1181 G C 0.169 175.132 174.900 0.104 0.000 1.021 1181 G CA 0.238 45.382 45.100 0.072 0.000 0.619 1181 G HN 0.632 nan 8.290 nan 0.000 0.510 1182 D N -0.209 120.292 120.400 0.168 0.000 2.539 1182 D HA 0.704 5.344 4.640 0.000 0.000 0.280 1182 D C 0.219 176.671 176.300 0.253 0.000 1.208 1182 D CA 0.624 54.743 54.000 0.198 0.000 1.088 1182 D CB 1.347 42.287 40.800 0.234 0.000 1.149 1182 D HN 0.124 nan 8.370 nan 0.000 0.596 1183 T N -1.035 113.609 114.554 0.150 0.000 2.883 1183 T HA 0.474 4.824 4.350 0.000 0.000 0.296 1183 T C -1.170 173.338 174.700 -0.320 0.000 1.117 1183 T CA -0.447 61.629 62.100 -0.039 0.000 1.006 1183 T CB 1.311 70.148 68.868 -0.051 0.000 1.191 1183 T HN 0.161 nan 8.240 nan 0.000 0.508 1184 S N 0.938 116.284 115.700 -0.590 0.000 2.536 1184 S HA 0.840 5.310 4.470 0.000 0.000 0.298 1184 S C -1.180 173.296 174.600 -0.207 0.000 1.083 1184 S CA -0.741 57.120 58.200 -0.565 0.000 0.995 1184 S CB 1.201 63.740 63.200 -1.102 0.000 1.058 1184 S HN 0.760 nan 8.310 nan 0.000 0.488 1185 R N 2.545 123.020 120.500 -0.041 0.000 2.535 1185 R HA 0.661 5.002 4.340 0.000 0.000 0.274 1185 R C -1.817 174.554 176.300 0.118 0.000 1.090 1185 R CA -0.540 55.524 56.100 -0.061 0.000 0.930 1185 R CB 0.819 31.079 30.300 -0.067 0.000 1.223 1185 R HN 0.641 nan 8.270 nan 0.000 0.441 1186 F N -0.244 119.747 119.950 0.069 0.000 2.693 1186 F HA 0.673 5.201 4.527 0.000 0.000 0.309 1186 F C -1.236 174.634 175.800 0.117 0.000 1.129 1186 F CA -1.007 57.044 58.000 0.086 0.000 0.948 1186 F CB 1.479 40.532 39.000 0.089 0.000 1.315 1186 F HN 0.282 nan 8.300 nan 0.000 0.447 1187 S N 0.721 116.616 115.700 0.324 0.000 2.651 1187 S HA 0.849 5.319 4.470 0.000 0.000 0.291 1187 S C -1.029 173.783 174.600 0.352 0.000 1.141 1187 S CA -0.690 57.653 58.200 0.239 0.000 1.027 1187 S CB 1.893 65.190 63.200 0.163 0.000 1.043 1187 S HN 0.569 nan 8.310 nan 0.000 0.530 1188 V N 4.294 124.392 119.914 0.306 0.000 2.569 1188 V HA 0.414 4.535 4.120 0.000 0.000 0.301 1188 V C -2.290 173.957 176.094 0.255 0.000 1.044 1188 V CA -1.783 60.695 62.300 0.298 0.000 0.874 1188 V CB 1.930 33.979 31.823 0.377 0.000 1.002 1188 V HN 0.689 nan 8.190 nan 0.000 0.424 1189 P HA 0.094 nan 4.420 nan 0.000 0.274 1189 P C -0.661 176.768 177.300 0.215 0.000 1.237 1189 P CA -0.350 62.876 63.100 0.210 0.000 0.793 1189 P CB 0.622 32.413 31.700 0.151 0.000 0.977 1190 Y N 2.358 122.730 120.300 0.120 0.000 2.852 1190 Y HA 0.035 4.585 4.550 0.000 0.000 0.343 1190 Y C 0.911 176.817 175.900 0.011 0.000 1.280 1190 Y CA 0.240 58.355 58.100 0.026 0.000 1.604 1190 Y CB -0.131 38.268 38.460 -0.102 0.000 1.216 1190 Y HN 0.154 nan 8.280 nan 0.000 0.541 1191 V N 4.045 123.640 119.914 -0.532 0.000 3.176 1191 V HA 0.508 4.628 4.120 0.000 0.000 0.332 1191 V C 0.913 176.707 176.094 -0.499 0.000 1.414 1191 V CA 0.061 62.128 62.300 -0.388 0.000 1.133 1191 V CB -0.456 31.321 31.823 -0.077 0.000 1.088 1191 V HN 0.957 nan 8.190 nan 0.000 0.473 1192 G N 0.103 108.217 108.800 -1.143 0.000 2.527 1192 G HA2 0.422 4.382 3.960 0.000 0.000 0.248 1192 G HA3 0.422 4.382 3.960 0.000 0.000 0.248 1192 G C 0.567 175.279 174.900 -0.314 0.000 1.231 1192 G CA -0.433 44.327 45.100 -0.567 0.000 0.838 1192 G HN 0.318 nan 8.290 nan 0.000 0.570 1193 L N 0.932 122.084 121.223 -0.119 0.000 2.156 1193 L HA 0.067 4.407 4.340 0.000 0.000 0.208 1193 L C 2.171 179.015 176.870 -0.044 0.000 1.095 1193 L CA 0.971 55.768 54.840 -0.072 0.000 0.770 1193 L CB -0.573 41.457 42.059 -0.048 0.000 0.914 1193 L HN 0.588 nan 8.230 nan 0.000 0.439 1194 A N -0.650 122.154 122.820 -0.027 0.000 2.257 1194 A HA 0.276 4.596 4.320 0.000 0.000 0.290 1194 A C 1.444 179.040 177.584 0.020 0.000 1.201 1194 A CA -0.070 51.949 52.037 -0.029 0.000 0.863 1194 A CB 0.440 19.406 19.000 -0.057 0.000 1.256 1194 A HN 0.055 nan 8.150 nan 0.000 0.506 1195 S N -0.878 114.766 115.700 -0.093 0.000 2.489 1195 S HA 0.373 4.843 4.470 0.000 0.000 0.228 1195 S C 0.596 175.007 174.600 -0.315 0.000 0.995 1195 S CA 0.868 58.969 58.200 -0.165 0.000 0.934 1195 S CB -0.317 62.729 63.200 -0.257 0.000 0.771 1195 S HN 1.249 nan 8.310 nan 0.000 0.522 1196 A N 0.044 122.720 122.820 -0.239 0.000 2.612 1196 A HA 0.676 4.996 4.320 0.000 0.000 0.293 1196 A C -1.629 175.970 177.584 0.026 0.000 1.075 1196 A CA -0.826 51.062 52.037 -0.247 0.000 0.680 1196 A CB 0.510 19.338 19.000 -0.286 0.000 1.279 1196 A HN 0.120 nan 8.150 nan 0.000 0.411 1197 Y N 0.809 121.221 120.300 0.187 0.000 2.379 1197 Y HA 0.339 4.889 4.550 0.000 0.000 0.337 1197 Y C 0.767 176.803 175.900 0.226 0.000 1.238 1197 Y CA 0.182 58.377 58.100 0.158 0.000 1.405 1197 Y CB 0.645 39.148 38.460 0.071 0.000 1.310 1197 Y HN 0.689 nan 8.280 nan 0.000 0.569 1198 N N -0.237 118.680 118.700 0.362 0.000 2.421 1198 N HA 0.261 5.001 4.740 0.000 0.000 0.285 1198 N C -0.473 175.137 175.510 0.167 0.000 1.027 1198 N CA -0.361 52.887 53.050 0.330 0.000 0.918 1198 N CB 1.047 39.696 38.487 0.271 0.000 1.152 1198 N HN 0.646 nan 8.380 nan 0.000 0.485 1199 C N 1.574 120.948 119.300 0.123 0.000 2.590 1199 C HA 0.362 4.823 4.460 0.000 0.000 0.272 1199 C C -0.059 174.597 174.990 -0.557 0.000 1.338 1199 C CA 0.077 59.004 59.018 -0.151 0.000 1.746 1199 C CB -1.128 26.595 27.740 -0.028 0.000 2.020 1199 C HN 0.571 nan 8.230 nan 0.000 0.531 1200 F N -1.503 118.505 119.950 0.096 0.000 2.613 1200 F HA 0.514 5.041 4.527 0.000 0.000 0.310 1200 F C -0.717 175.184 175.800 0.167 0.000 1.085 1200 F CA -0.981 57.073 58.000 0.089 0.000 0.945 1200 F CB 1.333 40.359 39.000 0.043 0.000 1.298 1200 F HN -0.088 nan 8.300 nan 0.000 0.455 1201 Y N 1.711 122.091 120.300 0.133 0.000 2.307 1201 Y HA 0.301 4.851 4.550 0.000 0.000 0.323 1201 Y C -0.975 174.901 175.900 -0.040 0.000 1.100 1201 Y CA -1.442 56.689 58.100 0.052 0.000 1.140 1201 Y CB 1.132 39.594 38.460 0.004 0.000 1.159 1201 Y HN 0.576 nan 8.280 nan 0.000 0.436 1202 D N 3.938 124.131 120.400 -0.346 0.000 2.845 1202 D HA 0.464 5.104 4.640 0.000 0.000 0.235 1202 D C -0.010 176.060 176.300 -0.385 0.000 1.158 1202 D CA 0.634 54.494 54.000 -0.234 0.000 0.990 1202 D CB -0.260 40.527 40.800 -0.021 0.000 1.094 1202 D HN 0.795 nan 8.370 nan 0.000 0.486 1203 G N 0.443 108.829 108.800 -0.691 0.000 2.682 1203 G HA2 0.524 4.484 3.960 0.000 0.000 0.290 1203 G HA3 0.524 4.484 3.960 0.000 0.000 0.290 1203 G C -1.599 173.370 174.900 0.115 0.000 1.425 1203 G CA -0.880 43.974 45.100 -0.410 0.000 0.807 1203 G HN 0.174 nan 8.290 nan 0.000 0.482 1204 Y N -1.816 118.566 120.300 0.138 0.000 2.790 1204 Y HA 0.893 5.443 4.550 0.000 0.000 0.323 1204 Y C -0.204 175.770 175.900 0.123 0.000 1.230 1204 Y CA -1.617 56.594 58.100 0.186 0.000 1.121 1204 Y CB 1.413 39.970 38.460 0.162 0.000 1.328 1204 Y HN 0.651 nan 8.280 nan 0.000 0.514 1205 S N -0.633 115.122 115.700 0.092 0.000 2.618 1205 S HA 0.538 5.009 4.470 0.000 0.000 0.277 1205 S C -2.230 172.504 174.600 0.223 0.000 1.138 1205 S CA -0.569 57.634 58.200 0.006 0.000 0.844 1205 S CB 1.122 64.346 63.200 0.040 0.000 1.127 1205 S HN 0.730 nan 8.310 nan 0.000 0.474 1206 H N 1.286 120.406 119.070 0.083 0.000 2.609 1206 H HA 0.456 5.012 4.556 0.000 0.000 0.344 1206 H C -0.685 174.674 175.328 0.051 0.000 1.040 1206 H CA -0.735 55.379 56.048 0.109 0.000 1.216 1206 H CB 1.795 31.631 29.762 0.124 0.000 1.529 1206 H HN 0.554 nan 8.280 nan 0.000 0.519 1207 D N 1.230 121.705 120.400 0.125 0.000 2.479 1207 D HA 0.070 4.710 4.640 0.000 0.000 0.218 1207 D C 0.308 176.598 176.300 -0.017 0.000 1.177 1207 D CA 0.046 54.072 54.000 0.042 0.000 0.830 1207 D CB 0.444 41.268 40.800 0.040 0.000 1.014 1207 D HN 0.651 nan 8.370 nan 0.000 0.503 1208 D N -1.399 118.945 120.400 -0.093 0.000 2.978 1208 D HA -0.243 4.397 4.640 0.000 0.000 0.205 1208 D C 0.772 177.016 176.300 -0.093 0.000 1.093 1208 D CA 1.249 55.173 54.000 -0.126 0.000 1.006 1208 D CB -0.933 39.828 40.800 -0.064 0.000 1.116 1208 D HN 0.360 nan 8.370 nan 0.000 0.419 1209 A N -0.674 122.111 122.820 -0.058 0.000 2.008 1209 A HA 0.459 4.779 4.320 0.000 0.000 0.201 1209 A C 0.694 178.273 177.584 -0.007 0.000 1.794 1209 A CA 0.908 52.929 52.037 -0.027 0.000 0.952 1209 A CB 0.511 19.508 19.000 -0.006 0.000 1.147 1209 A HN 0.138 nan 8.150 nan 0.000 0.589 1210 E N -0.240 119.977 120.200 0.027 0.000 2.256 1210 E HA 0.583 4.933 4.350 0.000 0.000 0.267 1210 E C -1.343 175.343 176.600 0.142 0.000 0.892 1210 E CA -0.274 56.165 56.400 0.066 0.000 0.775 1210 E CB 1.752 31.488 29.700 0.061 0.000 1.207 1210 E HN 0.127 nan 8.360 nan 0.000 0.420 1211 T N 4.097 118.756 114.554 0.175 0.000 2.743 1211 T HA 0.330 4.680 4.350 0.000 0.000 0.292 1211 T C -0.732 174.099 174.700 0.217 0.000 0.972 1211 T CA -0.732 61.530 62.100 0.269 0.000 0.967 1211 T CB 0.762 69.763 68.868 0.223 0.000 0.926 1211 T HN 0.256 nan 8.240 nan 0.000 0.459 1212 Q N 2.584 122.534 119.800 0.250 0.000 2.293 1212 Q HA 0.377 4.717 4.340 0.000 0.000 0.261 1212 Q C -1.249 174.942 176.000 0.320 0.000 0.960 1212 Q CA -0.593 55.344 55.803 0.223 0.000 0.882 1212 Q CB 2.284 31.112 28.738 0.150 0.000 1.275 1212 Q HN 0.764 nan 8.270 nan 0.000 0.445 1213 Y N 0.849 121.244 120.300 0.158 0.000 2.485 1213 Y HA 0.602 5.153 4.550 0.000 0.000 0.345 1213 Y C 0.294 176.299 175.900 0.175 0.000 0.998 1213 Y CA 0.539 58.747 58.100 0.180 0.000 1.059 1213 Y CB 1.498 40.031 38.460 0.122 0.000 1.234 1213 Y HN 0.819 nan 8.280 nan 0.000 0.461 1214 G N 3.960 112.415 108.800 -0.576 0.000 2.549 1214 G HA2 -0.235 3.725 3.960 0.000 0.000 0.404 1214 G HA3 -0.235 3.725 3.960 0.000 0.000 0.404 1214 G C -0.163 174.750 174.900 0.021 0.000 1.292 1214 G CA -0.333 44.523 45.100 -0.407 0.000 0.935 1214 G HN 1.027 nan 8.290 nan 0.000 0.512 1215 I N 0.734 121.319 120.570 0.026 0.000 2.700 1215 I HA 0.008 4.178 4.170 0.000 0.000 0.261 1215 I C 2.697 178.800 176.117 -0.024 0.000 1.219 1215 I CA 2.844 64.160 61.300 0.026 0.000 1.463 1215 I CB -0.465 37.513 38.000 -0.037 0.000 1.092 1215 I HN 0.638 nan 8.210 nan 0.000 0.452 1216 T N -0.378 114.172 114.554 -0.007 0.000 2.803 1216 T HA -0.139 4.211 4.350 0.000 0.000 0.269 1216 T C 2.017 176.706 174.700 -0.019 0.000 1.052 1216 T CA 1.617 63.714 62.100 -0.005 0.000 1.136 1216 T CB -0.254 68.629 68.868 0.024 0.000 0.864 1216 T HN 0.223 nan 8.240 nan 0.000 0.467 1217 V N 1.253 121.158 119.914 -0.014 0.000 2.490 1217 V HA -0.102 4.018 4.120 0.000 0.000 0.250 1217 V C 2.253 178.251 176.094 -0.159 0.000 1.061 1217 V CA 1.481 63.748 62.300 -0.056 0.000 1.064 1217 V CB -0.505 31.332 31.823 0.024 0.000 0.670 1217 V HN 0.495 nan 8.190 nan 0.000 0.461 1218 L N -0.636 120.459 121.223 -0.212 0.000 2.298 1218 L HA 0.118 4.458 4.340 0.000 0.000 0.209 1218 L C 1.430 178.252 176.870 -0.080 0.000 1.084 1218 L CA 0.372 55.085 54.840 -0.212 0.000 0.816 1218 L CB -0.362 41.511 42.059 -0.310 0.000 0.967 1218 L HN 0.345 nan 8.230 nan 0.000 0.460 1219 N N 1.156 119.819 118.700 -0.061 0.000 2.498 1219 N HA -0.115 4.625 4.740 0.000 0.000 0.277 1219 N C -0.186 175.345 175.510 0.036 0.000 1.208 1219 N CA 0.285 53.312 53.050 -0.038 0.000 1.029 1219 N CB 0.011 38.458 38.487 -0.067 0.000 1.403 1219 N HN 0.370 nan 8.380 nan 0.000 0.500 1220 H N 4.809 123.822 119.070 -0.094 0.000 2.587 1220 H HA 0.131 4.687 4.556 0.000 0.000 0.245 1220 H C 0.347 175.627 175.328 -0.080 0.000 1.238 1220 H CA -0.625 55.372 56.048 -0.086 0.000 0.963 1220 H CB 0.436 30.153 29.762 -0.075 0.000 1.904 1220 H HN 0.470 nan 8.280 nan 0.000 0.584 1221 M N -0.291 119.236 119.600 -0.121 0.000 1.782 1221 M HA 0.137 4.617 4.480 0.000 0.000 0.199 1221 M C 1.519 177.702 176.300 -0.195 0.000 1.314 1221 M CA 0.241 55.467 55.300 -0.123 0.000 0.877 1221 M CB -0.234 32.285 32.600 -0.136 0.000 1.222 1221 M HN 0.306 nan 8.290 nan 0.000 0.419 1222 G N -0.416 108.354 108.800 -0.050 0.000 2.829 1222 G HA2 0.447 4.408 3.960 0.000 0.000 0.173 1222 G HA3 0.447 4.408 3.960 0.000 0.000 0.173 1222 G C -0.803 173.995 174.900 -0.169 0.000 1.476 1222 G CA -0.361 44.647 45.100 -0.154 0.000 1.072 1222 G HN 0.599 nan 8.290 nan 0.000 0.577 1223 S N -1.349 114.255 115.700 -0.160 0.000 2.632 1223 S HA 0.602 5.072 4.470 0.000 0.000 0.289 1223 S C -0.954 173.596 174.600 -0.084 0.000 1.115 1223 S CA -0.412 57.682 58.200 -0.175 0.000 0.889 1223 S CB 1.811 64.920 63.200 -0.152 0.000 1.116 1223 S HN 0.455 nan 8.310 nan 0.000 0.486 1224 M N 2.611 122.160 119.600 -0.085 0.000 2.125 1224 M HA 0.635 5.115 4.480 0.000 0.000 0.321 1224 M C -0.715 175.370 176.300 -0.358 0.000 0.983 1224 M CA -0.233 54.963 55.300 -0.174 0.000 0.934 1224 M CB 1.062 33.634 32.600 -0.047 0.000 1.542 1224 M HN 0.685 nan 8.290 nan 0.000 0.424 1225 A N 4.955 127.576 122.820 -0.331 0.000 2.274 1225 A HA 0.769 5.089 4.320 0.000 0.000 0.309 1225 A C -1.363 176.209 177.584 -0.021 0.000 1.226 1225 A CA -0.283 51.707 52.037 -0.078 0.000 0.853 1225 A CB 0.065 18.975 19.000 -0.150 0.000 1.146 1225 A HN 0.746 nan 8.150 nan 0.000 0.518 1226 F N 1.349 121.617 119.950 0.529 0.000 2.522 1226 F HA 0.798 5.325 4.527 0.000 0.000 0.324 1226 F C 0.646 176.639 175.800 0.321 0.000 1.077 1226 F CA -0.447 57.780 58.000 0.378 0.000 0.944 1226 F CB 2.237 41.391 39.000 0.257 0.000 1.175 1226 F HN 0.789 nan 8.300 nan 0.000 0.468 1227 R N 1.418 122.058 120.500 0.232 0.000 2.663 1227 R HA 0.612 4.952 4.340 0.000 0.000 0.267 1227 R C -2.265 173.996 176.300 -0.064 0.000 1.038 1227 R CA -0.898 55.197 56.100 -0.009 0.000 0.886 1227 R CB 1.178 31.176 30.300 -0.503 0.000 1.249 1227 R HN 0.436 nan 8.270 nan 0.000 0.463 1228 I N 3.397 123.917 120.570 -0.083 0.000 2.371 1228 I HA 0.082 4.252 4.170 0.000 0.000 0.290 1228 I C 1.481 177.560 176.117 -0.063 0.000 1.028 1228 I CA -0.490 60.746 61.300 -0.107 0.000 1.345 1228 I CB 1.495 39.398 38.000 -0.162 0.000 1.407 1228 I HN 0.644 nan 8.210 nan 0.000 0.501 1229 V N 6.452 126.371 119.914 0.009 0.000 2.453 1229 V HA -0.182 3.938 4.120 0.000 0.000 0.247 1229 V C 0.974 177.158 176.094 0.151 0.000 1.048 1229 V CA 1.036 63.413 62.300 0.128 0.000 1.049 1229 V CB -0.829 31.094 31.823 0.167 0.000 0.672 1229 V HN 0.739 nan 8.190 nan 0.000 0.457 1230 N N 0.707 119.423 118.700 0.027 0.000 2.381 1230 N HA 0.077 4.817 4.740 0.000 0.000 0.241 1230 N C 0.239 175.701 175.510 -0.079 0.000 1.279 1230 N CA 0.070 53.118 53.050 -0.003 0.000 0.896 1230 N CB 0.299 38.763 38.487 -0.038 0.000 1.118 1230 N HN 0.336 nan 8.380 nan 0.000 0.438 1231 E N 0.160 120.338 120.200 -0.037 0.000 2.385 1231 E HA 0.045 4.395 4.350 0.000 0.000 0.254 1231 E C -0.170 176.320 176.600 -0.185 0.000 1.228 1231 E CA -0.328 56.021 56.400 -0.084 0.000 0.956 1231 E CB 0.234 29.925 29.700 -0.015 0.000 1.116 1231 E HN 0.714 nan 8.360 nan 0.000 0.507 1232 H N -1.179 117.789 119.070 -0.170 0.000 2.690 1232 H HA 0.238 4.794 4.556 0.000 0.000 0.365 1232 H C -0.345 174.892 175.328 -0.152 0.000 1.142 1232 H CA -0.219 55.717 56.048 -0.187 0.000 1.417 1232 H CB 0.690 30.343 29.762 -0.182 0.000 1.446 1232 H HN 0.137 nan 8.280 nan 0.000 0.599 1233 D N 1.143 121.433 120.400 -0.183 0.000 2.588 1233 D HA 0.018 4.658 4.640 0.000 0.000 0.268 1233 D C 0.838 177.040 176.300 -0.164 0.000 1.176 1233 D CA -0.522 53.323 54.000 -0.258 0.000 1.080 1233 D CB 1.214 41.725 40.800 -0.482 0.000 1.186 1233 D HN 0.824 nan 8.370 nan 0.000 0.619 1234 E N -0.498 119.586 120.200 -0.193 0.000 2.268 1234 E HA -0.096 4.254 4.350 0.000 0.000 0.195 1234 E C 0.463 177.009 176.600 -0.090 0.000 0.995 1234 E CA 1.009 57.373 56.400 -0.059 0.000 0.836 1234 E CB 0.117 29.836 29.700 0.032 0.000 0.763 1234 E HN 0.416 nan 8.360 nan 0.000 0.491 1235 H N -1.727 117.299 119.070 -0.073 0.000 2.713 1235 H HA 0.442 4.998 4.556 0.000 0.000 0.340 1235 H C -0.491 174.785 175.328 -0.086 0.000 1.271 1235 H CA -1.146 54.839 56.048 -0.106 0.000 1.306 1235 H CB 0.606 30.254 29.762 -0.190 0.000 1.839 1235 H HN -0.147 nan 8.280 nan 0.000 0.627 1236 K N 0.906 121.363 120.400 0.095 0.000 2.159 1236 K HA 0.298 4.618 4.320 0.000 0.000 0.266 1236 K C -1.191 175.449 176.600 0.067 0.000 0.975 1236 K CA -0.438 55.863 56.287 0.024 0.000 0.865 1236 K CB 1.235 33.725 32.500 -0.017 0.000 1.087 1236 K HN 0.643 nan 8.250 nan 0.000 0.446 1237 T N 4.777 119.345 114.554 0.024 0.000 2.812 1237 T HA 0.239 4.590 4.350 0.000 0.000 0.282 1237 T C -0.904 173.777 174.700 -0.032 0.000 0.990 1237 T CA -0.748 61.360 62.100 0.014 0.000 0.960 1237 T CB 0.839 69.727 68.868 0.033 0.000 0.948 1237 T HN 0.418 nan 8.240 nan 0.000 0.438 1238 L N 4.995 126.196 121.223 -0.036 0.000 2.264 1238 L HA 0.579 4.919 4.340 0.000 0.000 0.289 1238 L C -0.922 175.918 176.870 -0.050 0.000 1.044 1238 L CA -0.410 54.401 54.840 -0.047 0.000 0.807 1238 L CB 1.041 43.072 42.059 -0.046 0.000 1.192 1238 L HN 0.420 nan 8.230 nan 0.000 0.425 1239 V N 6.044 125.923 119.914 -0.058 0.000 2.350 1239 V HA 0.383 4.503 4.120 0.000 0.000 0.285 1239 V C 0.036 176.082 176.094 -0.078 0.000 1.014 1239 V CA -0.999 61.264 62.300 -0.062 0.000 0.831 1239 V CB 1.757 33.540 31.823 -0.067 0.000 1.000 1239 V HN 0.619 nan 8.190 nan 0.000 0.433 1240 K N 5.282 125.634 120.400 -0.079 0.000 2.172 1240 K HA 0.625 4.945 4.320 0.000 0.000 0.276 1240 K C -0.743 175.783 176.600 -0.123 0.000 1.013 1240 K CA -0.310 55.912 56.287 -0.109 0.000 0.913 1240 K CB 2.361 34.803 32.500 -0.096 0.000 1.055 1240 K HN 0.516 nan 8.250 nan 0.000 0.461 1241 I N 3.176 123.622 120.570 -0.206 0.000 2.389 1241 I HA 0.299 4.469 4.170 0.000 0.000 0.288 1241 I C -0.022 175.921 176.117 -0.290 0.000 0.999 1241 I CA -0.640 60.510 61.300 -0.250 0.000 1.129 1241 I CB 1.512 39.219 38.000 -0.487 0.000 1.288 1241 I HN 0.237 nan 8.210 nan 0.000 0.444 1242 R N 5.091 125.490 120.500 -0.169 0.000 2.387 1242 R HA 0.638 4.978 4.340 0.000 0.000 0.314 1242 R C -1.156 175.004 176.300 -0.233 0.000 0.958 1242 R CA -0.687 55.263 56.100 -0.249 0.000 0.846 1242 R CB 2.191 32.416 30.300 -0.124 0.000 1.147 1242 R HN 0.317 nan 8.270 nan 0.000 0.447 1243 V N 4.592 124.262 119.914 -0.408 0.000 2.427 1243 V HA 0.365 4.485 4.120 0.000 0.000 0.286 1243 V C -0.823 175.038 176.094 -0.388 0.000 1.034 1243 V CA -0.660 61.504 62.300 -0.227 0.000 0.893 1243 V CB 0.957 32.629 31.823 -0.252 0.000 0.982 1243 V HN 0.587 nan 8.190 nan 0.000 0.452 1244 Y N 2.912 123.245 120.300 0.054 0.000 2.429 1244 Y HA 0.577 5.127 4.550 0.000 0.000 0.342 1244 Y C 0.112 176.020 175.900 0.014 0.000 1.004 1244 Y CA -0.663 57.447 58.100 0.015 0.000 1.075 1244 Y CB 1.592 40.018 38.460 -0.056 0.000 1.214 1244 Y HN 0.649 nan 8.280 nan 0.000 0.455 1245 H N 3.595 122.646 119.070 -0.032 0.000 2.572 1245 H HA 0.602 5.158 4.556 0.000 0.000 0.359 1245 H C -1.429 173.743 175.328 -0.259 0.000 1.134 1245 H CA -0.980 54.890 56.048 -0.297 0.000 1.187 1245 H CB 1.858 31.462 29.762 -0.263 0.000 1.597 1245 H HN 0.859 nan 8.280 nan 0.000 0.524 1246 R N 3.536 123.407 120.500 -1.048 0.000 2.514 1246 R HA 0.575 4.915 4.340 0.000 0.000 0.296 1246 R C -1.498 174.268 176.300 -0.890 0.000 1.012 1246 R CA -0.663 55.003 56.100 -0.723 0.000 0.897 1246 R CB 1.386 31.433 30.300 -0.422 0.000 1.184 1246 R HN 0.637 nan 8.270 nan 0.000 0.440 1247 A N 4.218 126.621 122.820 -0.694 0.000 2.354 1247 A HA 0.444 4.764 4.320 0.000 0.000 0.269 1247 A C -0.651 176.713 177.584 -0.366 0.000 1.109 1247 A CA -0.254 51.405 52.037 -0.629 0.000 0.800 1247 A CB 0.578 19.011 19.000 -0.945 0.000 1.045 1247 A HN 0.753 nan 8.150 nan 0.000 0.489 1248 K N 0.399 120.655 120.400 -0.239 0.000 2.435 1248 K HA 0.479 4.799 4.320 0.000 0.000 0.251 1248 K C -1.059 175.394 176.600 -0.245 0.000 0.954 1248 K CA -0.963 55.102 56.287 -0.371 0.000 0.820 1248 K CB 1.493 33.639 32.500 -0.591 0.000 1.292 1248 K HN 0.900 nan 8.250 nan 0.000 0.436 1249 H N -1.186 117.908 119.070 0.039 0.000 2.672 1249 H HA -0.136 4.420 4.556 0.000 0.000 0.325 1249 H C -0.562 174.808 175.328 0.070 0.000 1.158 1249 H CA -0.312 55.762 56.048 0.043 0.000 1.134 1249 H CB -1.657 28.138 29.762 0.056 0.000 1.553 1249 H HN 0.076 nan 8.280 nan 0.000 0.419 1250 V N 1.033 121.008 119.914 0.101 0.000 2.583 1250 V HA 0.179 4.299 4.120 0.000 0.000 0.287 1250 V C 0.815 176.881 176.094 -0.047 0.000 1.051 1250 V CA 0.075 62.430 62.300 0.091 0.000 1.010 1250 V CB 1.667 33.503 31.823 0.022 0.000 0.988 1250 V HN 0.455 nan 8.190 nan 0.000 0.478 1251 E N 2.327 122.461 120.200 -0.111 0.000 2.256 1251 E HA 0.741 5.091 4.350 0.000 0.000 0.268 1251 E C -0.782 175.464 176.600 -0.590 0.000 0.877 1251 E CA -0.584 55.546 56.400 -0.451 0.000 0.757 1251 E CB 2.278 31.675 29.700 -0.505 0.000 1.183 1251 E HN 0.842 nan 8.360 nan 0.000 0.418 1252 A N 3.403 125.732 122.820 -0.818 0.000 2.435 1252 A HA 0.756 5.076 4.320 0.000 0.000 0.304 1252 A C -1.589 175.698 177.584 -0.495 0.000 1.064 1252 A CA -0.650 51.042 52.037 -0.574 0.000 0.727 1252 A CB 1.367 19.767 19.000 -1.001 0.000 1.284 1252 A HN 0.564 nan 8.150 nan 0.000 0.415 1253 W N 1.295 122.684 121.300 0.148 0.000 3.032 1253 W HA 0.444 5.104 4.660 0.000 0.000 0.335 1253 W C -0.663 176.028 176.519 0.286 0.000 1.154 1253 W CA -0.698 56.788 57.345 0.235 0.000 1.204 1253 W CB 1.293 30.939 29.460 0.311 0.000 1.416 1253 W HN 0.573 nan 8.180 nan 0.000 0.521 1254 I N 1.583 122.431 120.570 0.462 0.000 7.874 1254 I HA -0.217 3.953 4.170 0.000 0.000 0.126 1254 I C -2.163 174.108 176.117 0.258 0.000 1.833 1254 I CA -0.413 61.065 61.300 0.295 0.000 2.070 1254 I CB -2.235 35.889 38.000 0.207 0.000 3.702 1254 I HN -0.018 nan 8.210 nan 0.000 0.179 1255 P HA 0.307 nan 4.420 nan 0.000 0.272 1255 P C 0.065 177.367 177.300 0.003 0.000 1.223 1255 P CA 0.117 63.276 63.100 0.097 0.000 0.784 1255 P CB 0.975 32.716 31.700 0.068 0.000 0.923 1256 R N 0.671 121.124 120.500 -0.078 0.000 2.930 1256 R HA 0.714 5.054 4.340 0.000 0.000 0.257 1256 R C -0.393 175.850 176.300 -0.095 0.000 1.107 1256 R CA -1.201 54.848 56.100 -0.086 0.000 0.999 1256 R CB 1.219 31.454 30.300 -0.107 0.000 1.209 1256 R HN 0.435 nan 8.270 nan 0.000 0.486 1257 A N 2.816 125.580 122.820 -0.093 0.000 2.451 1257 A HA 0.290 4.610 4.320 0.000 0.000 0.266 1257 A C -1.777 175.768 177.584 -0.064 0.000 1.119 1257 A CA -1.102 50.889 52.037 -0.077 0.000 0.786 1257 A CB -0.524 18.429 19.000 -0.077 0.000 1.061 1257 A HN 0.419 nan 8.150 nan 0.000 0.503 1258 P HA 0.097 nan 4.420 nan 0.000 0.268 1258 P C -0.148 177.142 177.300 -0.017 0.000 1.208 1258 P CA -0.336 62.754 63.100 -0.016 0.000 0.777 1258 P CB 0.422 32.112 31.700 -0.016 0.000 0.875 1259 R N 1.666 122.175 120.500 0.015 0.000 2.522 1259 R HA 0.272 4.612 4.340 0.000 0.000 0.284 1259 R C 0.849 177.091 176.300 -0.097 0.000 1.032 1259 R CA 0.842 56.912 56.100 -0.051 0.000 1.049 1259 R CB -0.270 29.989 30.300 -0.068 0.000 0.956 1259 R HN 0.573 nan 8.270 nan 0.000 0.422 1260 A N 5.136 127.871 122.820 -0.142 0.000 2.026 1260 A HA 0.297 4.617 4.320 0.000 0.000 0.201 1260 A C 0.167 177.651 177.584 -0.167 0.000 1.318 1260 A CA 0.059 52.015 52.037 -0.134 0.000 0.857 1260 A CB 0.125 19.046 19.000 -0.130 0.000 0.939 1260 A HN 0.527 nan 8.150 nan 0.000 0.476 1261 L N 1.361 122.445 121.223 -0.231 0.000 2.375 1261 L HA 0.384 4.724 4.340 0.000 0.000 0.268 1261 L C -2.252 174.476 176.870 -0.236 0.000 1.058 1261 L CA -2.425 52.284 54.840 -0.218 0.000 0.803 1261 L CB 1.266 43.145 42.059 -0.299 0.000 1.212 1261 L HN 0.078 nan 8.230 nan 0.000 0.451 1262 P HA 0.047 nan 4.420 nan 0.000 0.269 1262 P C -1.271 175.999 177.300 -0.050 0.000 1.215 1262 P CA 0.015 63.068 63.100 -0.079 0.000 0.780 1262 P CB 0.316 32.032 31.700 0.025 0.000 0.898 1263 Y N -0.203 120.153 120.300 0.093 0.000 2.326 1263 Y HA 0.261 4.811 4.550 0.000 0.000 0.324 1263 Y C 2.070 178.026 175.900 0.092 0.000 1.291 1263 Y CA 0.386 58.548 58.100 0.104 0.000 1.348 1263 Y CB 0.607 39.120 38.460 0.088 0.000 1.294 1263 Y HN 0.405 nan 8.280 nan 0.000 0.525 1264 T N -3.955 110.764 114.554 0.276 0.000 2.964 1264 T HA 0.283 4.633 4.350 0.000 0.000 0.250 1264 T C 0.075 174.854 174.700 0.132 0.000 0.982 1264 T CA 0.401 62.601 62.100 0.167 0.000 0.959 1264 T CB -0.053 68.889 68.868 0.123 0.000 1.141 1264 T HN 0.550 nan 8.240 nan 0.000 0.494 1265 S N 0.156 115.939 115.700 0.138 0.000 2.588 1265 S HA 0.661 5.131 4.470 0.000 0.000 0.269 1265 S C -1.001 173.635 174.600 0.060 0.000 1.157 1265 S CA -1.166 57.087 58.200 0.089 0.000 0.824 1265 S CB 0.764 64.013 63.200 0.082 0.000 1.126 1265 S HN 0.313 nan 8.310 nan 0.000 0.464 1266 I N 2.122 122.713 120.570 0.034 0.000 2.648 1266 I HA 0.397 4.568 4.170 0.000 0.000 0.284 1266 I C 1.674 177.796 176.117 0.008 0.000 1.153 1266 I CA 1.414 62.714 61.300 -0.000 0.000 1.426 1266 I CB 0.179 38.185 38.000 0.011 0.000 1.381 1266 I HN 1.251 nan 8.210 nan 0.000 0.571 1267 G N 5.575 114.360 108.800 -0.024 0.000 2.458 1267 G HA2 -0.282 3.678 3.960 0.000 0.000 0.237 1267 G HA3 -0.282 3.678 3.960 0.000 0.000 0.237 1267 G C 0.542 175.466 174.900 0.040 0.000 1.113 1267 G CA -0.233 44.859 45.100 -0.014 0.000 0.655 1267 G HN 0.590 nan 8.290 nan 0.000 0.513 1268 R N 0.721 121.275 120.500 0.089 0.000 2.500 1268 R HA 0.510 4.850 4.340 0.000 0.000 0.275 1268 R C 1.493 177.929 176.300 0.228 0.000 1.051 1268 R CA 0.364 56.554 56.100 0.151 0.000 1.088 1268 R CB 0.617 31.004 30.300 0.144 0.000 1.063 1268 R HN 0.374 nan 8.270 nan 0.000 0.511 1269 T N -2.001 112.716 114.554 0.272 0.000 3.163 1269 T HA 0.083 4.434 4.350 0.000 0.000 0.252 1269 T C 0.305 175.187 174.700 0.302 0.000 1.056 1269 T CA -0.545 61.761 62.100 0.343 0.000 0.947 1269 T CB -0.309 68.775 68.868 0.361 0.000 1.016 1269 T HN 0.318 nan 8.240 nan 0.000 0.554 1270 N N 2.998 121.830 118.700 0.221 0.000 2.441 1270 N HA 0.287 5.027 4.740 0.000 0.000 0.251 1270 N C -0.538 175.090 175.510 0.196 0.000 1.242 1270 N CA -0.090 53.027 53.050 0.111 0.000 0.898 1270 N CB 0.124 38.644 38.487 0.055 0.000 1.100 1270 N HN 0.658 nan 8.380 nan 0.000 0.443 1271 Y N -1.363 118.975 120.300 0.064 0.000 2.562 1271 Y HA 0.717 5.267 4.550 0.000 0.000 0.343 1271 Y C -2.597 173.325 175.900 0.036 0.000 1.025 1271 Y CA -2.829 55.292 58.100 0.035 0.000 1.082 1271 Y CB 0.007 38.466 38.460 -0.002 0.000 1.264 1271 Y HN 0.368 nan 8.280 nan 0.000 0.478 1272 P HA 0.183 nan 4.420 nan 0.000 0.275 1272 P C -1.369 176.002 177.300 0.118 0.000 1.228 1272 P CA -0.636 62.527 63.100 0.105 0.000 0.786 1272 P CB 1.438 33.198 31.700 0.099 0.000 0.927 1273 K N 1.172 121.600 120.400 0.046 0.000 2.202 1273 K HA 0.249 4.569 4.320 0.000 0.000 0.264 1273 K C 0.269 176.905 176.600 0.061 0.000 1.010 1273 K CA -0.680 55.637 56.287 0.050 0.000 0.940 1273 K CB -0.036 32.469 32.500 0.008 0.000 0.983 1273 K HN 0.251 nan 8.250 nan 0.000 0.475 1274 N N -0.255 118.483 118.700 0.063 0.000 2.727 1274 N HA -0.168 4.572 4.740 0.000 0.000 0.251 1274 N C -1.132 174.410 175.510 0.052 0.000 1.040 1274 N CA 1.237 54.315 53.050 0.048 0.000 0.712 1274 N CB -1.437 37.069 38.487 0.033 0.000 0.912 1274 N HN 0.879 nan 8.380 nan 0.000 0.545 1275 T N -0.522 114.073 114.554 0.068 0.000 2.928 1275 T HA 0.277 4.627 4.350 0.000 0.000 0.284 1275 T C 0.269 174.986 174.700 0.028 0.000 1.008 1275 T CA -0.453 61.682 62.100 0.057 0.000 1.057 1275 T CB 1.257 70.176 68.868 0.086 0.000 1.018 1275 T HN 0.112 nan 8.240 nan 0.000 0.493 1276 E N 2.974 123.183 120.200 0.015 0.000 2.383 1276 E HA 0.232 4.582 4.350 0.000 0.000 0.264 1276 E C -2.128 174.464 176.600 -0.012 0.000 1.050 1276 E CA -1.461 54.941 56.400 0.003 0.000 0.896 1276 E CB 0.402 30.104 29.700 0.002 0.000 0.982 1276 E HN 0.471 nan 8.360 nan 0.000 0.424 1277 P HA -0.077 nan 4.420 nan 0.000 0.268 1277 P C 0.193 177.473 177.300 -0.033 0.000 1.204 1277 P CA 0.105 63.190 63.100 -0.026 0.000 0.768 1277 P CB 0.776 32.465 31.700 -0.019 0.000 0.842 1278 V N 4.047 123.933 119.914 -0.048 0.000 2.992 1278 V HA 0.090 4.210 4.120 0.000 0.000 0.250 1278 V C 0.766 176.836 176.094 -0.039 0.000 1.090 1278 V CA 0.555 62.825 62.300 -0.049 0.000 1.101 1278 V CB -0.266 31.513 31.823 -0.074 0.000 0.743 1278 V HN 0.346 nan 8.190 nan 0.000 0.468 1279 I N 1.781 122.329 120.570 -0.038 0.000 2.371 1279 I HA 0.216 4.386 4.170 0.000 0.000 0.290 1279 I C 0.440 176.543 176.117 -0.023 0.000 1.028 1279 I CA -0.088 61.194 61.300 -0.030 0.000 1.345 1279 I CB 0.876 38.858 38.000 -0.032 0.000 1.407 1279 I HN 0.046 nan 8.210 nan 0.000 0.501 1280 K N 6.094 126.483 120.400 -0.018 0.000 2.451 1280 K HA 0.081 4.401 4.320 0.000 0.000 0.280 1280 K C -0.020 176.571 176.600 -0.014 0.000 1.020 1280 K CA -0.058 56.221 56.287 -0.014 0.000 1.008 1280 K CB 0.616 33.111 32.500 -0.010 0.000 0.917 1280 K HN 0.459 nan 8.250 nan 0.000 0.478 1281 K N 3.654 124.047 120.400 -0.013 0.000 2.205 1281 K HA 0.122 4.442 4.320 0.000 0.000 0.279 1281 K C -0.203 176.389 176.600 -0.013 0.000 1.027 1281 K CA -0.455 55.824 56.287 -0.014 0.000 0.932 1281 K CB 0.780 33.273 32.500 -0.012 0.000 1.032 1281 K HN 0.435 nan 8.250 nan 0.000 0.466 1282 R N 2.711 123.202 120.500 -0.016 0.000 2.594 1282 R HA 0.031 4.372 4.340 0.000 0.000 0.272 1282 R C 1.166 177.458 176.300 -0.014 0.000 1.074 1282 R CA -0.308 55.782 56.100 -0.017 0.000 1.105 1282 R CB 0.619 30.904 30.300 -0.026 0.000 1.008 1282 R HN 0.549 nan 8.270 nan 0.000 0.472 1283 K N 1.183 121.577 120.400 -0.011 0.000 2.062 1283 K HA -0.039 4.281 4.320 0.000 0.000 0.205 1283 K C 1.303 177.895 176.600 -0.012 0.000 1.051 1283 K CA 1.333 57.615 56.287 -0.008 0.000 0.941 1283 K CB 0.009 32.508 32.500 -0.002 0.000 0.719 1283 K HN 0.757 nan 8.250 nan 0.000 0.440 1284 G N 1.151 109.940 108.800 -0.018 0.000 3.271 1284 G HA2 0.152 4.112 3.960 0.000 0.000 0.174 1284 G HA3 0.152 4.112 3.960 0.000 0.000 0.174 1284 G C -0.413 174.467 174.900 -0.034 0.000 1.385 1284 G CA -0.090 44.994 45.100 -0.025 0.000 0.979 1284 G HN 0.254 nan 8.290 nan 0.000 0.610 1285 D N -1.546 118.825 120.400 -0.048 0.000 2.595 1285 D HA 0.242 4.882 4.640 0.000 0.000 0.268 1285 D C 1.349 177.605 176.300 -0.073 0.000 1.181 1285 D CA -0.927 53.041 54.000 -0.053 0.000 1.085 1285 D CB 0.841 41.612 40.800 -0.049 0.000 1.186 1285 D HN 0.222 nan 8.370 nan 0.000 0.621 1286 I N -0.998 119.529 120.570 -0.071 0.000 2.916 1286 I HA -0.133 4.037 4.170 0.000 0.000 0.267 1286 I C 1.133 177.173 176.117 -0.128 0.000 1.263 1286 I CA 0.890 62.141 61.300 -0.082 0.000 1.471 1286 I CB -0.041 37.922 38.000 -0.061 0.000 1.089 1286 I HN 0.241 nan 8.210 nan 0.000 0.468 1287 K N -0.136 120.172 120.400 -0.153 0.000 2.374 1287 K HA 0.170 4.490 4.320 0.000 0.000 0.196 1287 K C 0.637 176.996 176.600 -0.402 0.000 1.023 1287 K CA -0.143 55.999 56.287 -0.241 0.000 1.103 1287 K CB 0.409 32.809 32.500 -0.166 0.000 0.848 1287 K HN 0.124 nan 8.250 nan 0.000 0.528 1288 S N 0.657 116.188 115.700 -0.282 0.000 2.585 1288 S HA 0.208 4.678 4.470 0.000 0.000 0.273 1288 S C -0.318 174.087 174.600 -0.326 0.000 1.339 1288 S CA -0.290 57.757 58.200 -0.254 0.000 1.028 1288 S CB 0.292 63.432 63.200 -0.100 0.000 0.906 1288 S HN 0.046 nan 8.310 nan 0.000 0.528 1289 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 1289 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 1289 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 1289 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 1289 Y HN 0.000 nan 8.280 nan 0.000 0.758