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 1xxm_1_D DATA FIRST_RESID 1001 DATA SEQUENCE AGVMTGAKFT QIQFGMTRQQ VLDIAGAENc ETGGSFGDSI HcRGHAAGDY DATA SEQUENCE YAYATFGFTS AAADAKVDSK SQEALLAPSA PTLTLAKFNQ VTVGMTRAQV DATA SEQUENCE LATVGQGScT TWSEYYPAYP STAGVTLSLS cFDVDGYSST GAARGSAHLW DATA SEQUENCE FTDGVLQGKR QWDLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1001 A HA 0.000 nan 4.320 nan 0.000 0.244 1001 A C 0.000 177.586 177.584 0.004 0.000 1.274 1001 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1001 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 1002 G N -0.752 108.049 108.800 0.003 0.000 2.877 1002 G HA2 0.227 4.187 3.960 -0.000 0.000 0.279 1002 G HA3 0.227 4.187 3.960 -0.000 0.000 0.279 1002 G C 0.415 175.321 174.900 0.010 0.000 1.431 1002 G CA -0.046 45.058 45.100 0.007 0.000 0.883 1002 G HN 1.997 nan 8.290 nan 0.000 0.547 1003 V N -1.840 118.084 119.914 0.018 0.000 3.653 1003 V HA 0.798 4.918 4.120 -0.000 0.000 0.282 1003 V C 1.369 177.481 176.094 0.030 0.000 0.993 1003 V CA 0.253 62.562 62.300 0.015 0.000 0.986 1003 V CB 0.950 32.789 31.823 0.027 0.000 1.249 1003 V HN 1.583 nan 8.190 nan 0.000 0.423 1004 M N 2.783 122.399 119.600 0.026 0.000 2.249 1004 M HA 0.441 4.921 4.480 -0.000 0.000 0.340 1004 M C 0.043 176.392 176.300 0.081 0.000 1.166 1004 M CA 0.984 56.318 55.300 0.057 0.000 1.115 1004 M CB -0.146 32.478 32.600 0.040 0.000 1.606 1004 M HN 1.300 nan 8.290 nan 0.000 0.448 1005 T N 1.037 115.651 114.554 0.101 0.000 2.865 1005 T HA 0.680 5.030 4.350 -0.000 0.000 0.294 1005 T C 0.785 175.564 174.700 0.131 0.000 1.119 1005 T CA -0.539 61.620 62.100 0.099 0.000 1.007 1005 T CB 1.159 70.071 68.868 0.073 0.000 1.225 1005 T HN 0.638 nan 8.240 nan 0.000 0.515 1006 G N -0.046 108.816 108.800 0.104 0.000 2.422 1006 G HA2 0.100 4.060 3.960 -0.000 0.000 0.218 1006 G HA3 0.100 4.060 3.960 -0.000 0.000 0.218 1006 G C 1.610 176.619 174.900 0.181 0.000 1.140 1006 G CA 0.851 46.031 45.100 0.133 0.000 0.775 1006 G HN 1.147 nan 8.290 nan 0.000 0.545 1007 A N 0.930 123.819 122.820 0.116 0.000 1.902 1007 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 1007 A C 2.303 179.945 177.584 0.096 0.000 1.181 1007 A CA 1.894 53.985 52.037 0.090 0.000 0.623 1007 A CB -0.312 18.721 19.000 0.054 0.000 0.818 1007 A HN 0.375 nan 8.150 nan 0.000 0.443 1008 K N -1.626 118.840 120.400 0.111 0.000 2.097 1008 K HA -0.065 4.254 4.320 -0.000 0.000 0.205 1008 K C 1.759 178.439 176.600 0.135 0.000 1.050 1008 K CA 1.375 57.718 56.287 0.092 0.000 0.938 1008 K CB -0.316 32.241 32.500 0.095 0.000 0.718 1008 K HN 0.479 nan 8.250 nan 0.000 0.442 1009 F N 2.132 122.140 119.950 0.097 0.000 2.095 1009 F HA -0.240 4.287 4.527 -0.000 0.000 0.298 1009 F C 2.105 177.965 175.800 0.100 0.000 1.104 1009 F CA 1.677 59.779 58.000 0.169 0.000 1.232 1009 F CB -0.474 38.604 39.000 0.130 0.000 0.987 1009 F HN -0.093 nan 8.300 nan 0.000 0.475 1010 T N -0.211 114.425 114.554 0.136 0.000 2.867 1010 T HA -0.211 4.139 4.350 -0.000 0.000 0.268 1010 T C 1.890 176.556 174.700 -0.058 0.000 1.057 1010 T CA 1.400 63.515 62.100 0.025 0.000 1.136 1010 T CB -0.290 68.645 68.868 0.112 0.000 0.874 1010 T HN 0.424 nan 8.240 nan 0.000 0.466 1011 Q N 0.091 119.864 119.800 -0.045 0.000 2.119 1011 Q HA 0.036 4.376 4.340 -0.000 0.000 0.201 1011 Q C 0.484 176.401 176.000 -0.138 0.000 0.972 1011 Q CA 0.591 56.354 55.803 -0.066 0.000 0.847 1011 Q CB -0.121 28.590 28.738 -0.044 0.000 0.903 1011 Q HN 0.481 nan 8.270 nan 0.000 0.433 1012 I N 2.472 122.907 120.570 -0.224 0.000 2.710 1012 I HA -0.086 4.084 4.170 -0.000 0.000 0.286 1012 I C 0.029 175.938 176.117 -0.348 0.000 1.181 1012 I CA 0.285 61.374 61.300 -0.353 0.000 1.430 1012 I CB 0.575 38.208 38.000 -0.613 0.000 1.367 1012 I HN 0.230 nan 8.210 nan 0.000 0.577 1013 Q N 5.643 125.271 119.800 -0.286 0.000 2.387 1013 Q HA 0.460 4.800 4.340 -0.000 0.000 0.273 1013 Q C -0.751 175.121 176.000 -0.214 0.000 1.089 1013 Q CA -0.918 54.766 55.803 -0.198 0.000 0.824 1013 Q CB 2.027 30.727 28.738 -0.063 0.000 1.367 1013 Q HN 0.335 nan 8.270 nan 0.000 0.443 1014 F N 0.310 120.210 119.950 -0.082 0.000 2.553 1014 F HA 0.249 4.776 4.527 -0.000 0.000 0.356 1014 F C 1.692 177.433 175.800 -0.097 0.000 1.142 1014 F CA 2.010 59.949 58.000 -0.103 0.000 1.322 1014 F CB 0.415 39.389 39.000 -0.043 0.000 1.126 1014 F HN 0.859 nan 8.300 nan 0.000 0.599 1015 G N 1.915 110.696 108.800 -0.032 0.000 2.217 1015 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.246 1015 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.246 1015 G C 0.278 175.184 174.900 0.010 0.000 0.990 1015 G CA -0.163 44.952 45.100 0.025 0.000 0.627 1015 G HN 0.473 nan 8.290 nan 0.000 0.522 1016 M N 1.955 121.528 119.600 -0.045 0.000 2.226 1016 M HA 0.418 4.898 4.480 -0.000 0.000 0.324 1016 M C 1.523 177.865 176.300 0.070 0.000 1.112 1016 M CA 0.770 56.055 55.300 -0.024 0.000 1.176 1016 M CB 0.567 33.106 32.600 -0.101 0.000 1.430 1016 M HN 0.466 nan 8.290 nan 0.000 0.462 1017 T N -1.216 113.394 114.554 0.093 0.000 2.824 1017 T HA 0.342 4.692 4.350 -0.000 0.000 0.277 1017 T C 0.953 175.766 174.700 0.189 0.000 0.975 1017 T CA -0.695 61.497 62.100 0.154 0.000 0.966 1017 T CB 0.956 69.857 68.868 0.054 0.000 1.054 1017 T HN 0.657 nan 8.240 nan 0.000 0.533 1018 R N -0.154 120.362 120.500 0.026 0.000 2.081 1018 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 1018 R C 2.581 178.853 176.300 -0.047 0.000 1.131 1018 R CA 1.425 57.438 56.100 -0.145 0.000 0.960 1018 R CB -0.414 29.632 30.300 -0.423 0.000 0.856 1018 R HN 0.620 nan 8.270 nan 0.000 0.436 1019 Q N 1.042 120.814 119.800 -0.046 0.000 2.119 1019 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 1019 Q C 1.845 177.826 176.000 -0.031 0.000 0.972 1019 Q CA 1.664 57.445 55.803 -0.037 0.000 0.847 1019 Q CB 0.078 28.797 28.738 -0.032 0.000 0.903 1019 Q HN 0.366 nan 8.270 nan 0.000 0.433 1020 Q N -1.162 118.623 119.800 -0.025 0.000 2.119 1020 Q HA -0.093 4.247 4.340 -0.000 0.000 0.201 1020 Q C 2.057 178.006 176.000 -0.086 0.000 0.972 1020 Q CA 1.488 57.263 55.803 -0.047 0.000 0.847 1020 Q CB 0.091 28.802 28.738 -0.045 0.000 0.903 1020 Q HN 0.250 nan 8.270 nan 0.000 0.433 1021 V N 1.172 121.033 119.914 -0.088 0.000 2.261 1021 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 1021 V C 2.206 178.233 176.094 -0.112 0.000 1.047 1021 V CA 1.589 63.779 62.300 -0.183 0.000 1.015 1021 V CB -0.536 31.213 31.823 -0.123 0.000 0.642 1021 V HN 0.350 nan 8.190 nan 0.000 0.446 1022 L N -0.146 121.049 121.223 -0.046 0.000 2.042 1022 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 1022 L C 2.400 179.250 176.870 -0.033 0.000 1.076 1022 L CA 1.692 56.516 54.840 -0.027 0.000 0.749 1022 L CB -0.863 41.182 42.059 -0.023 0.000 0.893 1022 L HN 0.358 nan 8.230 nan 0.000 0.432 1023 D N 0.175 120.551 120.400 -0.040 0.000 2.144 1023 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 1023 D C 2.271 178.548 176.300 -0.038 0.000 0.984 1023 D CA 1.295 55.274 54.000 -0.035 0.000 0.834 1023 D CB 0.004 40.784 40.800 -0.034 0.000 0.955 1023 D HN 0.372 nan 8.370 nan 0.000 0.465 1024 I N 0.836 121.371 120.570 -0.059 0.000 2.277 1024 I HA -0.143 4.027 4.170 -0.000 0.000 0.243 1024 I C 2.434 178.531 176.117 -0.033 0.000 1.094 1024 I CA 0.792 62.057 61.300 -0.058 0.000 1.393 1024 I CB -0.115 37.824 38.000 -0.100 0.000 1.078 1024 I HN -0.094 nan 8.210 nan 0.000 0.417 1025 A N 0.435 123.236 122.820 -0.032 0.000 1.970 1025 A HA 0.292 4.612 4.320 -0.000 0.000 0.216 1025 A C 1.339 178.930 177.584 0.011 0.000 1.170 1025 A CA 1.069 53.116 52.037 0.016 0.000 0.645 1025 A CB -0.519 18.516 19.000 0.058 0.000 0.816 1025 A HN 0.550 nan 8.150 nan 0.000 0.447 1026 G N -1.994 106.804 108.800 -0.003 0.000 3.380 1026 G HA2 0.303 4.263 3.960 -0.000 0.000 0.685 1026 G HA3 0.303 4.263 3.960 -0.000 0.000 0.685 1026 G C 0.615 175.511 174.900 -0.007 0.000 1.136 1026 G CA 0.175 45.271 45.100 -0.006 0.000 1.011 1026 G HN 1.282 nan 8.290 nan 0.000 0.471 1027 A N 1.902 124.716 122.820 -0.010 0.000 1.958 1027 A HA -0.122 4.198 4.320 -0.000 0.000 0.221 1027 A C 2.245 179.821 177.584 -0.014 0.000 1.178 1027 A CA 2.316 54.347 52.037 -0.010 0.000 0.642 1027 A CB -0.234 18.759 19.000 -0.012 0.000 0.816 1027 A HN 1.475 nan 8.150 nan 0.000 0.453 1028 E N -0.262 119.928 120.200 -0.016 0.000 2.409 1028 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 1028 E C 0.600 177.177 176.600 -0.038 0.000 1.024 1028 E CA 1.153 57.539 56.400 -0.022 0.000 0.861 1028 E CB -0.467 29.222 29.700 -0.019 0.000 0.788 1028 E HN 0.647 nan 8.360 nan 0.000 0.521 1029 N N 0.136 118.812 118.700 -0.040 0.000 2.299 1029 N HA 0.070 4.810 4.740 -0.000 0.000 0.187 1029 N C 0.072 175.533 175.510 -0.081 0.000 1.099 1029 N CA 0.254 53.263 53.050 -0.069 0.000 0.867 1029 N CB 0.323 38.780 38.487 -0.050 0.000 0.974 1029 N HN 0.178 nan 8.380 nan 0.000 0.477 1030 c N 0.748 119.322 118.600 -0.043 0.000 2.630 1030 c HA 0.670 5.240 4.570 -0.000 0.000 0.346 1030 c C 0.200 174.280 174.090 -0.015 0.000 1.245 1030 c CA -0.905 55.405 56.329 -0.032 0.000 1.804 1030 c CB 1.740 44.261 42.510 0.018 0.000 2.279 1030 c HN 0.410 nan 8.230 nan 0.000 0.498 1031 E N -0.518 119.679 120.200 -0.006 0.000 2.412 1031 E HA 0.670 5.020 4.350 -0.000 0.000 0.279 1031 E C -1.416 175.209 176.600 0.042 0.000 0.984 1031 E CA -0.380 56.034 56.400 0.023 0.000 0.788 1031 E CB 1.909 31.639 29.700 0.050 0.000 1.277 1031 E HN 0.575 nan 8.360 nan 0.000 0.455 1032 T N -0.225 114.373 114.554 0.073 0.000 2.865 1032 T HA 0.684 5.034 4.350 -0.000 0.000 0.294 1032 T C 0.231 175.003 174.700 0.120 0.000 1.119 1032 T CA 0.648 62.809 62.100 0.101 0.000 1.007 1032 T CB 1.092 69.988 68.868 0.047 0.000 1.225 1032 T HN 1.379 nan 8.240 nan 0.000 0.515 1033 G N 0.583 109.458 108.800 0.124 0.000 2.645 1033 G HA2 0.288 4.248 3.960 -0.000 0.000 0.246 1033 G HA3 0.288 4.248 3.960 -0.000 0.000 0.246 1033 G C 0.958 175.927 174.900 0.115 0.000 1.322 1033 G CA 0.416 45.572 45.100 0.093 0.000 0.898 1033 G HN 2.335 nan 8.290 nan 0.000 0.573 1034 G N -1.723 107.113 108.800 0.059 0.000 2.611 1034 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.301 1034 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.301 1034 G C 1.539 176.413 174.900 -0.042 0.000 1.233 1034 G CA 1.776 46.892 45.100 0.028 0.000 0.993 1034 G HN 2.179 nan 8.290 nan 0.000 0.553 1035 S N 0.246 115.859 115.700 -0.144 0.000 2.507 1035 S HA 0.132 4.602 4.470 -0.000 0.000 0.235 1035 S C 1.496 175.754 174.600 -0.570 0.000 0.988 1035 S CA 1.822 59.778 58.200 -0.406 0.000 0.944 1035 S CB -0.189 62.632 63.200 -0.631 0.000 0.762 1035 S HN 0.433 nan 8.310 nan 0.000 0.526 1036 F N 1.273 121.178 119.950 -0.075 0.000 2.641 1036 F HA 0.351 4.878 4.527 0.000 0.000 0.302 1036 F C 1.812 177.609 175.800 -0.004 0.000 1.098 1036 F CA -0.122 57.846 58.000 -0.053 0.000 1.318 1036 F CB -0.468 38.511 39.000 -0.035 0.000 1.035 1036 F HN 0.258 nan 8.300 nan 0.000 0.551 1037 G N 1.992 110.850 108.800 0.098 0.000 2.651 1037 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.315 1037 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.315 1037 G C 0.589 175.556 174.900 0.112 0.000 1.258 1037 G CA 0.924 46.072 45.100 0.080 0.000 1.002 1037 G HN 0.435 nan 8.290 nan 0.000 0.551 1038 D N 0.551 121.020 120.400 0.115 0.000 2.358 1038 D HA 0.418 5.058 4.640 -0.000 0.000 0.224 1038 D C 1.056 177.476 176.300 0.200 0.000 1.123 1038 D CA 0.665 54.732 54.000 0.112 0.000 0.833 1038 D CB 0.138 40.990 40.800 0.088 0.000 0.946 1038 D HN 0.411 nan 8.370 nan 0.000 0.505 1039 S N -0.238 115.618 115.700 0.260 0.000 2.693 1039 S HA 0.516 4.986 4.470 -0.000 0.000 0.276 1039 S C 0.291 175.085 174.600 0.324 0.000 1.192 1039 S CA -0.703 57.721 58.200 0.373 0.000 0.994 1039 S CB 1.144 64.523 63.200 0.300 0.000 1.012 1039 S HN 0.154 nan 8.310 nan 0.000 0.550 1040 I N 1.780 122.597 120.570 0.411 0.000 2.382 1040 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 1040 I C -0.697 175.544 176.117 0.206 0.000 1.002 1040 I CA -0.392 61.088 61.300 0.300 0.000 1.135 1040 I CB 1.177 39.423 38.000 0.410 0.000 1.288 1040 I HN 0.623 nan 8.210 nan 0.000 0.448 1041 H N 5.794 124.757 119.070 -0.178 0.000 2.504 1041 H HA 0.503 5.059 4.556 -0.000 0.000 0.322 1041 H C -1.260 173.947 175.328 -0.202 0.000 1.055 1041 H CA -0.302 55.500 56.048 -0.410 0.000 1.231 1041 H CB 1.009 29.935 29.762 -1.393 0.000 1.417 1041 H HN 0.596 nan 8.280 nan 0.000 0.472 1042 c N 6.025 124.386 118.600 -0.399 0.000 2.379 1042 c HA 0.507 5.077 4.570 -0.000 0.000 0.323 1042 c C 0.020 173.908 174.090 -0.337 0.000 1.262 1042 c CA -0.966 55.220 56.329 -0.239 0.000 1.581 1042 c CB 0.680 43.207 42.510 0.027 0.000 2.221 1042 c HN 0.852 nan 8.230 nan 0.000 0.497 1043 R N 1.366 121.684 120.500 -0.304 0.000 2.349 1043 R HA 0.555 4.895 4.340 -0.000 0.000 0.299 1043 R C 0.775 176.972 176.300 -0.172 0.000 1.027 1043 R CA -0.017 55.892 56.100 -0.317 0.000 0.958 1043 R CB 1.155 31.106 30.300 -0.582 0.000 1.047 1043 R HN 0.949 nan 8.270 nan 0.000 0.468 1044 G N 1.281 110.023 108.800 -0.097 0.000 2.773 1044 G HA2 0.095 4.055 3.960 -0.000 0.000 0.186 1044 G HA3 0.095 4.055 3.960 -0.000 0.000 0.186 1044 G C -0.350 174.582 174.900 0.054 0.000 1.411 1044 G CA -0.470 44.636 45.100 0.009 0.000 1.054 1044 G HN 0.726 nan 8.290 nan 0.000 0.579 1045 H N -0.385 118.710 119.070 0.042 0.000 2.603 1045 H HA 0.570 5.126 4.556 -0.000 0.000 0.370 1045 H C 0.422 175.829 175.328 0.132 0.000 1.225 1045 H CA -0.269 55.824 56.048 0.075 0.000 1.410 1045 H CB 0.127 29.900 29.762 0.019 0.000 1.495 1045 H HN 0.505 nan 8.280 nan 0.000 0.602 1046 A N 0.625 123.505 122.820 0.100 0.000 2.483 1046 A HA 0.524 4.844 4.320 -0.000 0.000 0.238 1046 A C 0.047 177.482 177.584 -0.248 0.000 1.070 1046 A CA 0.298 52.207 52.037 -0.212 0.000 0.770 1046 A CB -0.499 18.363 19.000 -0.230 0.000 1.008 1046 A HN 1.149 nan 8.150 nan 0.000 0.497 1047 A N 1.330 123.960 122.820 -0.316 0.000 2.512 1047 A HA 0.707 5.027 4.320 -0.000 0.000 0.294 1047 A C 0.643 178.131 177.584 -0.161 0.000 1.054 1047 A CA 0.408 52.317 52.037 -0.213 0.000 0.756 1047 A CB 0.303 19.148 19.000 -0.259 0.000 1.293 1047 A HN 2.872 nan 8.150 nan 0.000 0.395 1048 G N 1.843 110.571 108.800 -0.121 0.000 2.596 1048 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.304 1048 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.304 1048 G C 0.428 175.274 174.900 -0.090 0.000 1.189 1048 G CA 1.349 46.397 45.100 -0.086 0.000 0.986 1048 G HN 1.403 nan 8.290 nan 0.000 0.548 1049 D N -1.173 119.198 120.400 -0.048 0.000 2.462 1049 D HA 0.512 5.152 4.640 -0.000 0.000 0.221 1049 D C 0.288 176.599 176.300 0.017 0.000 1.173 1049 D CA 0.267 54.243 54.000 -0.039 0.000 0.831 1049 D CB 0.179 40.971 40.800 -0.014 0.000 1.001 1049 D HN 0.424 nan 8.370 nan 0.000 0.499 1050 Y N -0.939 119.228 120.300 -0.221 0.000 2.613 1050 Y HA 0.434 4.984 4.550 -0.000 0.000 0.204 1050 Y C -1.512 174.067 175.900 -0.536 0.000 2.350 1050 Y CA -0.619 57.345 58.100 -0.226 0.000 1.082 1050 Y CB 0.646 39.140 38.460 0.057 0.000 1.952 1050 Y HN -0.236 nan 8.280 nan 0.000 0.363 1051 Y N -0.331 119.729 120.300 -0.399 0.000 2.670 1051 Y HA 0.680 5.230 4.550 -0.000 0.000 0.334 1051 Y C -0.198 175.614 175.900 -0.146 0.000 1.185 1051 Y CA -1.410 56.454 58.100 -0.393 0.000 1.053 1051 Y CB 0.838 38.952 38.460 -0.577 0.000 1.298 1051 Y HN 0.546 nan 8.280 nan 0.000 0.459 1052 A N 1.091 123.830 122.820 -0.136 0.000 2.386 1052 A HA 0.617 4.937 4.320 -0.000 0.000 0.248 1052 A C -1.222 176.368 177.584 0.010 0.000 1.082 1052 A CA 0.085 52.025 52.037 -0.162 0.000 0.789 1052 A CB -0.235 18.556 19.000 -0.347 0.000 1.025 1052 A HN 0.890 nan 8.150 nan 0.000 0.490 1053 Y N -2.606 117.648 120.300 -0.078 0.000 2.750 1053 Y HA 0.722 5.272 4.550 -0.000 0.000 0.335 1053 Y C -0.602 175.201 175.900 -0.161 0.000 1.252 1053 Y CA -0.910 57.108 58.100 -0.137 0.000 1.064 1053 Y CB 0.698 39.122 38.460 -0.060 0.000 1.321 1053 Y HN 1.162 nan 8.280 nan 0.000 0.451 1054 A N 0.725 123.543 122.820 -0.003 0.000 2.475 1054 A HA 0.847 5.167 4.320 -0.000 0.000 0.301 1054 A C -1.359 176.132 177.584 -0.155 0.000 1.059 1054 A CA -0.755 51.199 52.037 -0.138 0.000 0.710 1054 A CB 1.713 20.674 19.000 -0.065 0.000 1.288 1054 A HN 0.811 nan 8.150 nan 0.000 0.408 1055 T N 1.671 116.068 114.554 -0.260 0.000 2.879 1055 T HA 0.588 4.938 4.350 -0.000 0.000 0.290 1055 T C -1.405 173.023 174.700 -0.453 0.000 0.993 1055 T CA 0.040 62.047 62.100 -0.155 0.000 0.975 1055 T CB 0.304 69.305 68.868 0.221 0.000 0.981 1055 T HN 0.341 nan 8.240 nan 0.000 0.439 1056 F N 1.808 121.835 119.950 0.128 0.000 2.402 1056 F HA 0.612 5.139 4.527 0.000 0.000 0.355 1056 F C 0.991 176.761 175.800 -0.051 0.000 1.123 1056 F CA -0.869 57.113 58.000 -0.031 0.000 1.021 1056 F CB 1.412 40.349 39.000 -0.106 0.000 1.160 1056 F HN 0.661 nan 8.300 nan 0.000 0.451 1057 G N 2.508 111.312 108.800 0.006 0.000 2.400 1057 G HA2 0.574 4.534 3.960 -0.000 0.000 0.301 1057 G HA3 0.574 4.534 3.960 -0.000 0.000 0.301 1057 G C -1.394 173.387 174.900 -0.198 0.000 1.154 1057 G CA -0.226 44.893 45.100 0.031 0.000 0.852 1057 G HN 0.375 nan 8.290 nan 0.000 0.511 1058 F N -0.652 119.369 119.950 0.118 0.000 2.579 1058 F HA 0.346 4.873 4.527 -0.000 0.000 0.324 1058 F C 1.922 177.782 175.800 0.100 0.000 1.058 1058 F CA -0.396 57.657 58.000 0.089 0.000 0.944 1058 F CB 2.135 41.173 39.000 0.065 0.000 1.245 1058 F HN 0.571 nan 8.300 nan 0.000 0.477 1059 T N -2.510 112.195 114.554 0.251 0.000 2.849 1059 T HA 0.033 4.382 4.350 -0.000 0.000 0.270 1059 T C 0.542 175.360 174.700 0.197 0.000 1.066 1059 T CA 1.230 63.453 62.100 0.206 0.000 1.130 1059 T CB -0.397 68.576 68.868 0.176 0.000 0.864 1059 T HN 0.646 nan 8.240 nan 0.000 0.481 1060 S N -1.067 114.754 115.700 0.203 0.000 2.683 1060 S HA 0.710 5.180 4.470 -0.000 0.000 0.269 1060 S C 0.790 175.458 174.600 0.114 0.000 1.165 1060 S CA -0.426 57.858 58.200 0.141 0.000 0.840 1060 S CB 0.926 64.190 63.200 0.107 0.000 1.169 1060 S HN 0.345 nan 8.310 nan 0.000 0.490 1061 A N 0.251 123.112 122.820 0.068 0.000 2.123 1061 A HA 0.699 5.019 4.320 -0.000 0.000 0.214 1061 A C 1.359 178.939 177.584 -0.008 0.000 1.152 1061 A CA 0.716 52.769 52.037 0.027 0.000 0.728 1061 A CB -1.338 17.678 19.000 0.027 0.000 0.814 1061 A HN 1.703 nan 8.150 nan 0.000 0.464 1062 A N -0.633 122.194 122.820 0.010 0.000 2.547 1062 A HA 0.401 4.721 4.320 -0.000 0.000 0.233 1062 A C 1.561 179.119 177.584 -0.043 0.000 1.067 1062 A CA 0.416 52.451 52.037 -0.003 0.000 0.763 1062 A CB -0.005 19.008 19.000 0.022 0.000 1.007 1062 A HN 1.235 nan 8.150 nan 0.000 0.506 1063 A N 0.881 123.673 122.820 -0.046 0.000 2.121 1063 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 1063 A C 1.293 178.840 177.584 -0.062 0.000 1.154 1063 A CA 1.653 53.645 52.037 -0.075 0.000 0.679 1063 A CB -0.326 18.643 19.000 -0.052 0.000 0.795 1063 A HN 0.894 nan 8.150 nan 0.000 0.458 1064 D N -0.381 120.008 120.400 -0.018 0.000 2.368 1064 D HA 0.390 5.030 4.640 -0.000 0.000 0.218 1064 D C 0.557 176.889 176.300 0.054 0.000 1.112 1064 D CA 0.389 54.397 54.000 0.013 0.000 0.834 1064 D CB -0.524 40.290 40.800 0.024 0.000 0.953 1064 D HN 0.300 nan 8.370 nan 0.000 0.505 1065 A N 0.805 123.657 122.820 0.053 0.000 2.448 1065 A HA 0.376 4.696 4.320 -0.000 0.000 0.239 1065 A C 0.457 178.216 177.584 0.292 0.000 1.080 1065 A CA -0.121 52.010 52.037 0.157 0.000 0.779 1065 A CB 0.525 19.626 19.000 0.168 0.000 1.026 1065 A HN 0.078 nan 8.150 nan 0.000 0.499 1066 K N 0.600 121.165 120.400 0.274 0.000 2.267 1066 K HA 0.472 4.792 4.320 -0.000 0.000 0.246 1066 K C -0.872 175.681 176.600 -0.079 0.000 0.954 1066 K CA -0.912 55.462 56.287 0.146 0.000 0.824 1066 K CB 1.478 33.964 32.500 -0.023 0.000 1.167 1066 K HN 0.327 nan 8.250 nan 0.000 0.431 1067 V N 3.182 122.891 119.914 -0.342 0.000 2.485 1067 V HA -0.062 4.058 4.120 -0.000 0.000 0.287 1067 V C 0.724 176.626 176.094 -0.319 0.000 1.022 1067 V CA 0.459 62.383 62.300 -0.627 0.000 1.067 1067 V CB -0.020 31.471 31.823 -0.554 0.000 0.967 1067 V HN 0.839 nan 8.190 nan 0.000 0.479 1068 D N 1.843 122.167 120.400 -0.127 0.000 2.469 1068 D HA 0.122 4.762 4.640 -0.000 0.000 0.213 1068 D C 0.365 177.041 176.300 0.626 0.000 1.135 1068 D CA 0.273 54.383 54.000 0.184 0.000 0.834 1068 D CB 0.569 41.456 40.800 0.145 0.000 1.009 1068 D HN 0.588 nan 8.370 nan 0.000 0.507 1069 S N -1.038 114.934 115.700 0.453 0.000 2.535 1069 S HA 0.631 5.101 4.470 -0.000 0.000 0.272 1069 S C -1.237 173.487 174.600 0.207 0.000 1.149 1069 S CA -1.003 57.506 58.200 0.516 0.000 0.888 1069 S CB 2.247 65.632 63.200 0.308 0.000 1.110 1069 S HN 0.016 nan 8.310 nan 0.000 0.463 1070 K N 1.632 122.169 120.400 0.228 0.000 2.471 1070 K HA 0.740 5.060 4.320 -0.000 0.000 0.252 1070 K C -1.220 175.554 176.600 0.289 0.000 0.938 1070 K CA -0.632 55.717 56.287 0.104 0.000 0.796 1070 K CB 2.304 34.716 32.500 -0.147 0.000 1.161 1070 K HN 0.659 nan 8.250 nan 0.000 0.425 1071 S N 1.865 117.690 115.700 0.209 0.000 2.569 1071 S HA 0.528 4.997 4.470 -0.000 0.000 0.280 1071 S C -1.505 173.111 174.600 0.026 0.000 1.111 1071 S CA -0.893 57.435 58.200 0.213 0.000 0.887 1071 S CB 1.975 65.291 63.200 0.193 0.000 1.095 1071 S HN 0.639 nan 8.310 nan 0.000 0.476 1072 Q N 0.288 120.016 119.800 -0.120 0.000 2.578 1072 Q HA 0.674 5.014 4.340 -0.000 0.000 0.284 1072 Q C -1.953 173.735 176.000 -0.520 0.000 0.960 1072 Q CA -0.720 54.757 55.803 -0.543 0.000 0.809 1072 Q CB 1.126 29.210 28.738 -1.090 0.000 1.462 1072 Q HN 0.519 nan 8.270 nan 0.000 0.392 1073 E N 0.600 120.327 120.200 -0.789 0.000 2.290 1073 E HA 0.600 4.950 4.350 -0.000 0.000 0.274 1073 E C -0.842 175.516 176.600 -0.403 0.000 0.889 1073 E CA -0.648 55.393 56.400 -0.598 0.000 0.760 1073 E CB 1.895 31.226 29.700 -0.614 0.000 1.206 1073 E HN 1.210 nan 8.360 nan 0.000 0.419 1074 A N 2.576 125.290 122.820 -0.176 0.000 2.847 1074 A HA -0.231 4.089 4.320 -0.000 0.000 0.263 1074 A C 0.508 178.099 177.584 0.012 0.000 1.391 1074 A CA 1.297 53.304 52.037 -0.050 0.000 0.866 1074 A CB -2.003 16.891 19.000 -0.178 0.000 1.057 1074 A HN 0.632 nan 8.150 nan 0.000 0.673 1075 L N -1.945 119.229 121.223 -0.082 0.000 2.500 1075 L HA 0.350 4.690 4.340 -0.000 0.000 0.219 1075 L C 0.806 177.649 176.870 -0.045 0.000 1.057 1075 L CA 0.267 55.069 54.840 -0.063 0.000 0.854 1075 L CB 0.122 42.064 42.059 -0.195 0.000 1.078 1075 L HN 0.436 nan 8.230 nan 0.000 0.480 1076 L N 0.314 121.466 121.223 -0.118 0.000 2.317 1076 L HA 0.647 4.987 4.340 -0.000 0.000 0.281 1076 L C -0.232 176.422 176.870 -0.361 0.000 1.024 1076 L CA -0.501 54.252 54.840 -0.147 0.000 0.810 1076 L CB 1.820 43.805 42.059 -0.123 0.000 1.240 1076 L HN -0.066 nan 8.230 nan 0.000 0.427 1077 A N 4.375 126.942 122.820 -0.421 0.000 2.337 1077 A HA 0.803 5.123 4.320 -0.000 0.000 0.329 1077 A C -2.455 174.824 177.584 -0.507 0.000 1.146 1077 A CA -1.502 50.029 52.037 -0.844 0.000 0.800 1077 A CB 0.781 19.488 19.000 -0.487 0.000 1.220 1077 A HN 0.461 nan 8.150 nan 0.000 0.472 1078 P HA 0.080 nan 4.420 nan 0.000 0.271 1078 P C 0.826 178.049 177.300 -0.129 0.000 1.226 1078 P CA 0.125 63.110 63.100 -0.192 0.000 0.765 1078 P CB 1.304 32.964 31.700 -0.066 0.000 0.835 1079 S N 2.950 118.616 115.700 -0.057 0.000 2.399 1079 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 1079 S C 1.048 175.641 174.600 -0.012 0.000 1.022 1079 S CA 0.770 58.950 58.200 -0.032 0.000 0.983 1079 S CB -0.358 62.837 63.200 -0.008 0.000 0.803 1079 S HN 0.661 nan 8.310 nan 0.000 0.480 1080 A N 1.855 124.680 122.820 0.009 0.000 3.158 1080 A HA 0.514 4.834 4.320 -0.000 0.000 0.302 1080 A C -3.098 174.516 177.584 0.050 0.000 1.162 1080 A CA -1.252 50.800 52.037 0.025 0.000 0.824 1080 A CB 0.670 19.687 19.000 0.027 0.000 1.322 1080 A HN 0.302 nan 8.150 nan 0.000 0.510 1081 P HA 0.122 nan 4.420 nan 0.000 0.269 1081 P C 0.543 177.901 177.300 0.097 0.000 1.252 1081 P CA 0.652 63.817 63.100 0.108 0.000 0.780 1081 P CB 0.633 32.409 31.700 0.126 0.000 0.829 1082 T N 0.189 114.802 114.554 0.099 0.000 3.170 1082 T HA 0.153 4.503 4.350 -0.000 0.000 0.288 1082 T C 0.473 175.228 174.700 0.092 0.000 0.992 1082 T CA -0.417 61.733 62.100 0.083 0.000 0.909 1082 T CB -0.297 68.610 68.868 0.065 0.000 1.133 1082 T HN 0.116 nan 8.240 nan 0.000 0.530 1083 L N 3.930 125.223 121.223 0.115 0.000 2.483 1083 L HA 0.581 4.921 4.340 -0.000 0.000 0.276 1083 L C 0.183 177.116 176.870 0.106 0.000 1.213 1083 L CA 1.060 55.971 54.840 0.120 0.000 0.843 1083 L CB 0.688 42.831 42.059 0.140 0.000 1.107 1083 L HN 0.574 nan 8.230 nan 0.000 0.487 1084 T N 1.385 116.001 114.554 0.105 0.000 2.816 1084 T HA 0.304 4.654 4.350 -0.000 0.000 0.299 1084 T C 0.486 175.248 174.700 0.103 0.000 1.230 1084 T CA -0.332 61.819 62.100 0.086 0.000 1.007 1084 T CB 0.574 69.484 68.868 0.069 0.000 1.289 1084 T HN 0.597 nan 8.240 nan 0.000 0.508 1085 L N 1.758 123.025 121.223 0.074 0.000 2.042 1085 L HA 0.161 4.501 4.340 -0.000 0.000 0.210 1085 L C 2.777 179.727 176.870 0.133 0.000 1.076 1085 L CA 2.772 57.663 54.840 0.086 0.000 0.749 1085 L CB -1.455 40.628 42.059 0.040 0.000 0.893 1085 L HN 0.955 nan 8.230 nan 0.000 0.432 1086 A N -0.453 122.420 122.820 0.088 0.000 1.865 1086 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 1086 A C 2.347 179.974 177.584 0.072 0.000 1.191 1086 A CA 2.194 54.273 52.037 0.069 0.000 0.623 1086 A CB -0.585 18.442 19.000 0.046 0.000 0.826 1086 A HN 0.522 nan 8.150 nan 0.000 0.444 1087 K N -1.649 118.800 120.400 0.082 0.000 2.057 1087 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 1087 K C 1.810 178.453 176.600 0.072 0.000 1.049 1087 K CA 1.578 57.906 56.287 0.067 0.000 0.931 1087 K CB -0.376 32.170 32.500 0.078 0.000 0.714 1087 K HN 0.512 nan 8.250 nan 0.000 0.440 1088 F N 2.591 122.533 119.950 -0.013 0.000 2.095 1088 F HA -0.224 4.303 4.527 -0.000 0.000 0.298 1088 F C 1.520 177.287 175.800 -0.054 0.000 1.104 1088 F CA 1.710 59.689 58.000 -0.034 0.000 1.232 1088 F CB -0.366 38.612 39.000 -0.036 0.000 0.987 1088 F HN 0.065 nan 8.300 nan 0.000 0.475 1089 N N -0.434 118.292 118.700 0.043 0.000 2.289 1089 N HA -0.204 4.536 4.740 -0.000 0.000 0.184 1089 N C 1.553 176.977 175.510 -0.143 0.000 1.016 1089 N CA 1.041 54.054 53.050 -0.061 0.000 0.872 1089 N CB -0.185 38.328 38.487 0.042 0.000 0.973 1089 N HN 0.508 nan 8.380 nan 0.000 0.433 1090 Q N 0.256 119.991 119.800 -0.109 0.000 2.378 1090 Q HA 0.063 4.403 4.340 -0.000 0.000 0.205 1090 Q C -0.088 175.820 176.000 -0.153 0.000 0.954 1090 Q CA 0.207 55.949 55.803 -0.101 0.000 0.901 1090 Q CB 0.508 29.215 28.738 -0.051 0.000 0.981 1090 Q HN 0.117 nan 8.270 nan 0.000 0.483 1091 V N 1.980 121.747 119.914 -0.245 0.000 2.637 1091 V HA 0.091 4.211 4.120 -0.000 0.000 0.296 1091 V C 0.382 176.290 176.094 -0.310 0.000 1.046 1091 V CA 0.153 62.282 62.300 -0.283 0.000 1.066 1091 V CB 0.943 32.526 31.823 -0.400 0.000 0.968 1091 V HN 0.265 nan 8.190 nan 0.000 0.483 1092 T N 1.556 115.964 114.554 -0.244 0.000 2.876 1092 T HA 0.609 4.959 4.350 -0.000 0.000 0.289 1092 T C -0.607 173.946 174.700 -0.246 0.000 1.014 1092 T CA -0.782 61.179 62.100 -0.232 0.000 0.986 1092 T CB 1.515 70.288 68.868 -0.158 0.000 1.021 1092 T HN 0.258 nan 8.240 nan 0.000 0.458 1093 V N 2.924 122.679 119.914 -0.265 0.000 2.617 1093 V HA 0.426 4.546 4.120 -0.000 0.000 0.304 1093 V C 1.723 177.704 176.094 -0.187 0.000 1.040 1093 V CA 1.801 63.937 62.300 -0.274 0.000 1.149 1093 V CB 0.154 31.827 31.823 -0.251 0.000 0.914 1093 V HN 1.513 nan 8.190 nan 0.000 0.487 1094 G N 3.955 112.650 108.800 -0.174 0.000 2.231 1094 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.206 1094 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.206 1094 G C 0.133 174.992 174.900 -0.068 0.000 0.996 1094 G CA -0.059 44.980 45.100 -0.101 0.000 0.645 1094 G HN 0.519 nan 8.290 nan 0.000 0.498 1095 M N 2.470 122.020 119.600 -0.085 0.000 2.240 1095 M HA 0.413 4.893 4.480 -0.000 0.000 0.333 1095 M C 1.496 177.834 176.300 0.062 0.000 1.110 1095 M CA 0.616 55.901 55.300 -0.025 0.000 1.173 1095 M CB 0.674 33.250 32.600 -0.040 0.000 1.458 1095 M HN 0.434 nan 8.290 nan 0.000 0.458 1096 T N -1.392 113.213 114.554 0.086 0.000 2.788 1096 T HA 0.230 4.580 4.350 -0.000 0.000 0.280 1096 T C 0.999 175.826 174.700 0.210 0.000 0.984 1096 T CA -0.695 61.485 62.100 0.133 0.000 0.972 1096 T CB 1.028 69.933 68.868 0.061 0.000 1.039 1096 T HN 0.778 nan 8.240 nan 0.000 0.530 1097 R N 0.100 120.668 120.500 0.113 0.000 2.096 1097 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 1097 R C 2.492 178.808 176.300 0.026 0.000 1.127 1097 R CA 1.457 57.529 56.100 -0.047 0.000 0.968 1097 R CB -1.024 29.072 30.300 -0.341 0.000 0.861 1097 R HN 0.820 nan 8.270 nan 0.000 0.440 1098 A N 0.812 123.643 122.820 0.018 0.000 1.877 1098 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 1098 A C 2.071 179.678 177.584 0.038 0.000 1.186 1098 A CA 1.516 53.566 52.037 0.022 0.000 0.620 1098 A CB -0.547 18.461 19.000 0.013 0.000 0.822 1098 A HN 0.490 nan 8.150 nan 0.000 0.443 1099 Q N -0.591 119.236 119.800 0.045 0.000 2.096 1099 Q HA -0.125 4.215 4.340 -0.000 0.000 0.204 1099 Q C 2.158 178.184 176.000 0.043 0.000 0.982 1099 Q CA 1.656 57.479 55.803 0.034 0.000 0.850 1099 Q CB -0.368 28.383 28.738 0.023 0.000 0.901 1099 Q HN 0.494 nan 8.270 nan 0.000 0.422 1100 V N 1.090 121.056 119.914 0.087 0.000 2.295 1100 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 1100 V C 2.163 178.310 176.094 0.089 0.000 1.049 1100 V CA 1.610 63.971 62.300 0.101 0.000 1.024 1100 V CB -0.494 31.481 31.823 0.254 0.000 0.648 1100 V HN 0.370 nan 8.190 nan 0.000 0.447 1101 L N 0.052 121.329 121.223 0.089 0.000 2.083 1101 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 1101 L C 2.674 179.576 176.870 0.053 0.000 1.083 1101 L CA 1.449 56.333 54.840 0.072 0.000 0.752 1101 L CB -0.818 41.275 42.059 0.056 0.000 0.899 1101 L HN 0.370 nan 8.230 nan 0.000 0.433 1102 A N -0.503 122.341 122.820 0.041 0.000 2.015 1102 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 1102 A C 2.313 179.913 177.584 0.027 0.000 1.163 1102 A CA 2.087 54.142 52.037 0.030 0.000 0.646 1102 A CB -0.598 18.415 19.000 0.021 0.000 0.806 1102 A HN 0.391 nan 8.150 nan 0.000 0.448 1103 T N -0.720 113.850 114.554 0.027 0.000 2.939 1103 T HA -0.008 4.342 4.350 -0.000 0.000 0.254 1103 T C 1.823 176.544 174.700 0.034 0.000 1.041 1103 T CA 1.568 63.678 62.100 0.017 0.000 1.142 1103 T CB -0.278 68.584 68.868 -0.009 0.000 0.874 1103 T HN 0.592 nan 8.240 nan 0.000 0.452 1104 V N -1.206 118.739 119.914 0.053 0.000 3.506 1104 V HA 0.628 4.748 4.120 -0.000 0.000 0.263 1104 V C 0.845 176.988 176.094 0.081 0.000 1.203 1104 V CA 0.313 62.660 62.300 0.078 0.000 1.133 1104 V CB -0.829 31.056 31.823 0.104 0.000 0.802 1104 V HN 0.571 nan 8.190 nan 0.000 0.459 1105 G N 0.325 109.166 108.800 0.068 0.000 3.055 1105 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.685 1105 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.685 1105 G C -0.268 174.671 174.900 0.066 0.000 1.212 1105 G CA -0.027 45.111 45.100 0.065 0.000 0.822 1105 G HN 0.076 nan 8.290 nan 0.000 0.610 1106 Q N 0.438 120.270 119.800 0.053 0.000 2.291 1106 Q HA -0.019 4.321 4.340 -0.000 0.000 0.206 1106 Q C 2.067 178.100 176.000 0.054 0.000 0.976 1106 Q CA 1.849 57.682 55.803 0.050 0.000 0.875 1106 Q CB 0.135 28.895 28.738 0.038 0.000 0.927 1106 Q HN 1.285 nan 8.270 nan 0.000 0.450 1107 G N -0.809 108.025 108.800 0.058 0.000 3.863 1107 G HA2 0.172 4.132 3.960 -0.000 0.000 0.290 1107 G HA3 0.172 4.132 3.960 -0.000 0.000 0.290 1107 G C 0.683 175.629 174.900 0.078 0.000 1.018 1107 G CA -0.218 44.915 45.100 0.056 0.000 0.824 1107 G HN 0.109 nan 8.290 nan 0.000 0.507 1108 S N -0.315 115.448 115.700 0.106 0.000 2.524 1108 S HA 0.131 4.601 4.470 -0.000 0.000 0.216 1108 S C 0.780 175.507 174.600 0.212 0.000 0.987 1108 S CA -0.065 58.227 58.200 0.154 0.000 0.909 1108 S CB 0.161 63.446 63.200 0.142 0.000 0.781 1108 S HN 0.459 nan 8.310 nan 0.000 0.521 1109 c N 1.775 120.479 118.600 0.173 0.000 2.667 1109 c HA 0.852 5.422 4.570 -0.000 0.000 0.323 1109 c C 0.520 174.719 174.090 0.182 0.000 1.214 1109 c CA -0.986 55.461 56.329 0.196 0.000 1.721 1109 c CB 1.432 44.046 42.510 0.174 0.000 2.275 1109 c HN 0.482 nan 8.230 nan 0.000 0.491 1110 T N -1.853 112.831 114.554 0.218 0.000 2.901 1110 T HA 0.563 4.913 4.350 -0.000 0.000 0.293 1110 T C -0.711 174.113 174.700 0.207 0.000 1.084 1110 T CA -0.360 61.842 62.100 0.169 0.000 1.008 1110 T CB 1.262 70.205 68.868 0.126 0.000 1.170 1110 T HN 0.542 nan 8.240 nan 0.000 0.509 1111 T N 2.658 117.336 114.554 0.206 0.000 2.723 1111 T HA 0.140 4.490 4.350 -0.000 0.000 0.297 1111 T C 0.095 174.978 174.700 0.305 0.000 0.925 1111 T CA -0.519 61.747 62.100 0.276 0.000 1.030 1111 T CB 0.326 69.378 68.868 0.306 0.000 0.905 1111 T HN 0.666 nan 8.240 nan 0.000 0.502 1112 W N 3.879 125.257 121.300 0.131 0.000 2.441 1112 W HA 0.267 4.927 4.660 -0.000 0.000 0.302 1112 W C 0.722 177.297 176.519 0.094 0.000 1.191 1112 W CA 0.313 57.697 57.345 0.065 0.000 1.327 1112 W CB -0.163 29.334 29.460 0.063 0.000 1.128 1112 W HN 0.529 nan 8.180 nan 0.000 0.522 1113 S N -0.191 115.713 115.700 0.341 0.000 2.533 1113 S HA 0.403 4.873 4.470 -0.000 0.000 0.271 1113 S C -1.633 173.123 174.600 0.260 0.000 1.143 1113 S CA -0.608 57.725 58.200 0.222 0.000 0.891 1113 S CB 1.517 64.717 63.200 -0.000 0.000 1.105 1113 S HN 0.108 nan 8.310 nan 0.000 0.468 1114 E N 3.179 123.568 120.200 0.315 0.000 2.281 1114 E HA 0.445 4.795 4.350 -0.000 0.000 0.266 1114 E C -2.092 174.724 176.600 0.359 0.000 0.893 1114 E CA -0.590 55.986 56.400 0.294 0.000 0.798 1114 E CB 1.384 31.349 29.700 0.441 0.000 1.245 1114 E HN 0.699 nan 8.360 nan 0.000 0.410 1115 Y N 4.023 124.280 120.300 -0.071 0.000 2.457 1115 Y HA 0.444 4.994 4.550 -0.000 0.000 0.343 1115 Y C -1.890 173.821 175.900 -0.316 0.000 0.994 1115 Y CA -0.894 57.184 58.100 -0.037 0.000 1.031 1115 Y CB 1.394 39.876 38.460 0.037 0.000 1.246 1115 Y HN 0.491 nan 8.280 nan 0.000 0.449 1116 Y N 7.690 127.803 120.300 -0.311 0.000 2.721 1116 Y HA 0.293 4.843 4.550 0.000 0.000 0.328 1116 Y C -1.810 173.709 175.900 -0.636 0.000 1.003 1116 Y CA -2.394 55.470 58.100 -0.393 0.000 1.275 1116 Y CB 0.831 39.216 38.460 -0.124 0.000 1.097 1116 Y HN 0.525 nan 8.280 nan 0.000 0.514 1117 P HA -0.181 nan 4.420 nan 0.000 0.221 1117 P C 0.791 178.025 177.300 -0.109 0.000 1.145 1117 P CA 1.425 64.186 63.100 -0.564 0.000 0.795 1117 P CB 0.488 31.969 31.700 -0.366 0.000 0.775 1118 A N -1.965 120.828 122.820 -0.044 0.000 2.535 1118 A HA 0.161 4.481 4.320 -0.000 0.000 0.273 1118 A C 0.251 177.871 177.584 0.059 0.000 1.267 1118 A CA -0.699 51.351 52.037 0.022 0.000 0.940 1118 A CB -1.090 17.908 19.000 -0.003 0.000 1.101 1118 A HN 0.051 nan 8.150 nan 0.000 0.521 1119 Y N 2.128 122.429 120.300 0.002 0.000 2.904 1119 Y HA 0.038 4.588 4.550 -0.000 0.000 0.336 1119 Y C -0.566 175.337 175.900 0.005 0.000 1.263 1119 Y CA -0.339 57.760 58.100 -0.002 0.000 1.547 1119 Y CB 0.680 39.164 38.460 0.040 0.000 1.272 1119 Y HN 0.288 nan 8.280 nan 0.000 0.596 1120 P HA -0.119 nan 4.420 nan 0.000 0.225 1120 P C 0.240 177.195 177.300 -0.576 0.000 1.148 1120 P CA 0.780 63.224 63.100 -1.093 0.000 0.779 1120 P CB 0.078 31.375 31.700 -0.671 0.000 0.780 1121 S N 0.544 116.080 115.700 -0.272 0.000 2.562 1121 S HA 0.152 4.622 4.470 -0.000 0.000 0.281 1121 S C 1.311 175.860 174.600 -0.084 0.000 1.333 1121 S CA 0.143 58.252 58.200 -0.153 0.000 1.052 1121 S CB 0.257 63.411 63.200 -0.077 0.000 0.884 1121 S HN 0.290 nan 8.310 nan 0.000 0.506 1122 T N 1.925 116.452 114.554 -0.045 0.000 3.086 1122 T HA 0.437 4.787 4.350 -0.000 0.000 0.250 1122 T C 0.563 175.328 174.700 0.107 0.000 1.074 1122 T CA 0.110 62.283 62.100 0.122 0.000 0.988 1122 T CB -0.183 68.725 68.868 0.067 0.000 0.988 1122 T HN 0.755 nan 8.240 nan 0.000 0.530 1123 A N 0.704 123.542 122.820 0.030 0.000 2.477 1123 A HA 0.558 4.878 4.320 -0.000 0.000 0.246 1123 A C 1.680 179.260 177.584 -0.007 0.000 1.078 1123 A CA 0.195 52.237 52.037 0.008 0.000 0.770 1123 A CB -0.947 18.050 19.000 -0.004 0.000 1.011 1123 A HN 1.402 nan 8.150 nan 0.000 0.494 1124 G N 0.880 109.670 108.800 -0.017 0.000 2.179 1124 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.260 1124 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.260 1124 G C 0.579 175.424 174.900 -0.092 0.000 0.977 1124 G CA 0.281 45.359 45.100 -0.037 0.000 0.641 1124 G HN 2.138 nan 8.290 nan 0.000 0.533 1125 V N 2.398 122.235 119.914 -0.129 0.000 2.681 1125 V HA 0.458 4.578 4.120 -0.000 0.000 0.306 1125 V C 0.964 176.948 176.094 -0.184 0.000 1.077 1125 V CA 1.542 63.649 62.300 -0.321 0.000 1.224 1125 V CB 0.722 32.285 31.823 -0.433 0.000 0.879 1125 V HN 1.240 nan 8.190 nan 0.000 0.494 1126 T N 5.851 120.304 114.554 -0.167 0.000 2.823 1126 T HA 0.674 5.024 4.350 -0.000 0.000 0.279 1126 T C -0.843 173.890 174.700 0.056 0.000 0.998 1126 T CA -0.787 61.330 62.100 0.029 0.000 0.994 1126 T CB 1.554 70.495 68.868 0.122 0.000 0.960 1126 T HN 0.865 nan 8.240 nan 0.000 0.448 1127 L N 2.038 123.364 121.223 0.171 0.000 2.409 1127 L HA 0.735 5.075 4.340 -0.000 0.000 0.272 1127 L C -0.787 176.323 176.870 0.401 0.000 0.980 1127 L CA -0.224 54.741 54.840 0.208 0.000 0.826 1127 L CB 2.443 44.547 42.059 0.075 0.000 1.268 1127 L HN 0.824 nan 8.230 nan 0.000 0.407 1128 S N 5.205 121.133 115.700 0.379 0.000 2.478 1128 S HA 0.723 5.193 4.470 -0.000 0.000 0.312 1128 S C -0.717 174.211 174.600 0.548 0.000 1.094 1128 S CA -0.489 58.024 58.200 0.522 0.000 1.081 1128 S CB 0.969 64.388 63.200 0.365 0.000 1.007 1128 S HN 0.528 nan 8.310 nan 0.000 0.475 1129 L N 2.876 124.477 121.223 0.630 0.000 2.331 1129 L HA 0.612 4.952 4.340 -0.000 0.000 0.275 1129 L C 0.003 177.196 176.870 0.537 0.000 1.022 1129 L CA -0.658 54.485 54.840 0.505 0.000 0.812 1129 L CB 1.935 44.250 42.059 0.427 0.000 1.257 1129 L HN 0.649 nan 8.230 nan 0.000 0.435 1130 S N 0.628 116.523 115.700 0.326 0.000 2.530 1130 S HA 0.635 5.105 4.470 -0.000 0.000 0.322 1130 S C -0.667 173.783 174.600 -0.251 0.000 1.085 1130 S CA -0.790 57.424 58.200 0.024 0.000 1.096 1130 S CB 0.983 64.086 63.200 -0.161 0.000 0.988 1130 S HN 0.540 nan 8.310 nan 0.000 0.466 1131 c N 3.184 121.553 118.600 -0.385 0.000 2.529 1131 c HA 0.887 5.457 4.570 -0.000 0.000 0.329 1131 c C -0.700 173.041 174.090 -0.582 0.000 1.194 1131 c CA -0.808 55.354 56.329 -0.278 0.000 1.779 1131 c CB 0.068 42.607 42.510 0.048 0.000 2.322 1131 c HN 0.870 nan 8.230 nan 0.000 0.500 1132 F N 0.451 120.471 119.950 0.116 0.000 2.603 1132 F HA 0.518 5.045 4.527 -0.000 0.000 0.317 1132 F C 0.151 176.007 175.800 0.092 0.000 1.066 1132 F CA -1.030 57.036 58.000 0.110 0.000 0.941 1132 F CB 0.779 39.850 39.000 0.118 0.000 1.291 1132 F HN 0.622 nan 8.300 nan 0.000 0.472 1133 D N -0.285 120.278 120.400 0.273 0.000 2.478 1133 D HA 0.171 4.811 4.640 -0.000 0.000 0.269 1133 D C 1.321 177.719 176.300 0.163 0.000 1.232 1133 D CA -0.545 53.560 54.000 0.175 0.000 1.059 1133 D CB 0.134 41.009 40.800 0.125 0.000 1.104 1133 D HN 0.389 nan 8.370 nan 0.000 0.566 1134 V N -0.412 119.568 119.914 0.110 0.000 2.277 1134 V HA -0.276 3.844 4.120 -0.000 0.000 0.255 1134 V C 0.452 176.594 176.094 0.080 0.000 1.074 1134 V CA 2.692 65.042 62.300 0.083 0.000 1.058 1134 V CB -0.449 31.410 31.823 0.061 0.000 0.656 1134 V HN 0.613 nan 8.190 nan 0.000 0.449 1135 D N -1.448 119.002 120.400 0.084 0.000 2.571 1135 D HA 0.246 4.886 4.640 -0.000 0.000 0.239 1135 D C 1.510 177.862 176.300 0.086 0.000 1.267 1135 D CA 0.764 54.803 54.000 0.066 0.000 0.823 1135 D CB 0.667 41.492 40.800 0.041 0.000 1.056 1135 D HN 0.547 nan 8.370 nan 0.000 0.494 1136 G N 0.391 109.287 108.800 0.160 0.000 2.408 1136 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.217 1136 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.217 1136 G C 0.638 175.670 174.900 0.221 0.000 1.150 1136 G CA 0.335 45.581 45.100 0.244 0.000 0.776 1136 G HN 0.241 nan 8.290 nan 0.000 0.542 1137 Y N 1.373 121.587 120.300 -0.144 0.000 2.425 1137 Y HA 0.465 5.015 4.550 -0.000 0.000 0.331 1137 Y C -0.055 175.693 175.900 -0.254 0.000 1.157 1137 Y CA -0.770 57.019 58.100 -0.518 0.000 1.372 1137 Y CB 1.112 39.056 38.460 -0.860 0.000 1.253 1137 Y HN -0.012 nan 8.280 nan 0.000 0.536 1138 S N 3.329 118.430 115.700 -0.999 0.000 2.750 1138 S HA 0.269 4.739 4.470 -0.000 0.000 0.276 1138 S C 0.150 174.220 174.600 -0.884 0.000 1.165 1138 S CA -0.149 57.617 58.200 -0.723 0.000 1.047 1138 S CB 0.342 63.340 63.200 -0.337 0.000 1.056 1138 S HN 0.820 nan 8.310 nan 0.000 0.481 1139 S N 2.607 117.872 115.700 -0.726 0.000 2.527 1139 S HA 0.009 4.479 4.470 -0.000 0.000 0.222 1139 S C 1.287 175.869 174.600 -0.030 0.000 0.985 1139 S CA 0.925 58.923 58.200 -0.336 0.000 0.921 1139 S CB -0.312 62.859 63.200 -0.049 0.000 0.772 1139 S HN 0.890 nan 8.310 nan 0.000 0.529 1140 T N -3.615 110.883 114.554 -0.093 0.000 2.986 1140 T HA 0.526 4.876 4.350 -0.000 0.000 0.264 1140 T C 1.069 175.709 174.700 -0.099 0.000 0.964 1140 T CA 0.243 62.324 62.100 -0.032 0.000 0.895 1140 T CB 0.378 69.261 68.868 0.025 0.000 1.163 1140 T HN 0.386 nan 8.240 nan 0.000 0.517 1141 G N 1.635 110.352 108.800 -0.139 0.000 3.306 1141 G HA2 0.742 4.702 3.960 -0.000 0.000 0.202 1141 G HA3 0.742 4.702 3.960 -0.000 0.000 0.202 1141 G C -0.660 174.162 174.900 -0.130 0.000 1.673 1141 G CA -0.237 44.791 45.100 -0.119 0.000 0.776 1141 G HN 0.742 nan 8.290 nan 0.000 0.740 1142 A N -1.243 121.504 122.820 -0.122 0.000 2.475 1142 A HA 0.798 5.118 4.320 -0.000 0.000 0.301 1142 A C -0.015 177.508 177.584 -0.102 0.000 1.059 1142 A CA 0.143 52.111 52.037 -0.115 0.000 0.710 1142 A CB 1.219 20.164 19.000 -0.091 0.000 1.288 1142 A HN 1.805 nan 8.150 nan 0.000 0.408 1143 A N 1.345 124.112 122.820 -0.089 0.000 2.540 1143 A HA 0.517 4.837 4.320 -0.000 0.000 0.239 1143 A C 0.299 177.893 177.584 0.017 0.000 1.061 1143 A CA 0.344 52.385 52.037 0.005 0.000 0.758 1143 A CB -0.145 18.872 19.000 0.028 0.000 0.991 1143 A HN 0.702 nan 8.150 nan 0.000 0.502 1144 R N 1.642 122.189 120.500 0.079 0.000 2.472 1144 R HA 0.514 4.854 4.340 -0.000 0.000 0.294 1144 R C 0.112 176.485 176.300 0.121 0.000 1.243 1144 R CA 0.239 56.384 56.100 0.074 0.000 1.023 1144 R CB 1.462 31.786 30.300 0.041 0.000 1.157 1144 R HN 1.741 nan 8.270 nan 0.000 0.530 1145 G N 1.911 110.790 108.800 0.132 0.000 2.828 1145 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.262 1145 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.262 1145 G C -0.310 174.686 174.900 0.159 0.000 1.033 1145 G CA 0.106 45.282 45.100 0.127 0.000 1.248 1145 G HN 0.680 nan 8.290 nan 0.000 0.551 1146 S N -0.482 115.306 115.700 0.148 0.000 2.776 1146 S HA 1.076 5.546 4.470 -0.000 0.000 0.292 1146 S C -0.143 174.530 174.600 0.121 0.000 1.187 1146 S CA 0.034 58.266 58.200 0.053 0.000 0.834 1146 S CB 2.173 65.332 63.200 -0.069 0.000 1.199 1146 S HN 2.373 nan 8.310 nan 0.000 0.514 1147 A N 0.205 123.076 122.820 0.084 0.000 2.594 1147 A HA 0.729 5.049 4.320 -0.000 0.000 0.295 1147 A C -1.516 176.337 177.584 0.448 0.000 1.071 1147 A CA -0.621 51.556 52.037 0.234 0.000 0.685 1147 A CB 1.109 20.196 19.000 0.144 0.000 1.285 1147 A HN 1.054 nan 8.150 nan 0.000 0.405 1148 H N 1.758 121.140 119.070 0.519 0.000 2.587 1148 H HA 0.677 5.233 4.556 -0.000 0.000 0.325 1148 H C -1.641 174.029 175.328 0.569 0.000 1.012 1148 H CA -0.701 55.748 56.048 0.669 0.000 1.213 1148 H CB 0.683 31.004 29.762 0.931 0.000 1.431 1148 H HN 0.530 nan 8.280 nan 0.000 0.492 1149 L N 6.444 127.954 121.223 0.479 0.000 2.349 1149 L HA 0.318 4.658 4.340 -0.000 0.000 0.278 1149 L C -1.216 175.766 176.870 0.187 0.000 0.996 1149 L CA -0.958 53.924 54.840 0.070 0.000 0.825 1149 L CB 1.143 43.267 42.059 0.107 0.000 1.243 1149 L HN 0.620 nan 8.230 nan 0.000 0.412 1150 W N 2.788 123.903 121.300 -0.307 0.000 2.632 1150 W HA 0.828 5.488 4.660 -0.000 0.000 0.328 1150 W C -1.605 174.768 176.519 -0.243 0.000 1.044 1150 W CA -0.846 56.433 57.345 -0.109 0.000 1.225 1150 W CB 0.611 29.980 29.460 -0.151 0.000 1.396 1150 W HN 0.042 nan 8.180 nan 0.000 0.499 1151 F N 1.200 121.250 119.950 0.168 0.000 2.598 1151 F HA 0.779 5.306 4.527 0.000 0.000 0.327 1151 F C 0.050 175.902 175.800 0.086 0.000 1.057 1151 F CA -1.520 56.519 58.000 0.065 0.000 0.957 1151 F CB 2.350 41.371 39.000 0.034 0.000 1.278 1151 F HN 0.234 nan 8.300 nan 0.000 0.484 1152 T N 0.828 115.528 114.554 0.244 0.000 2.928 1152 T HA 0.286 4.636 4.350 -0.000 0.000 0.296 1152 T C -1.161 173.600 174.700 0.102 0.000 1.000 1152 T CA -0.736 61.446 62.100 0.137 0.000 0.989 1152 T CB 1.155 70.085 68.868 0.103 0.000 1.005 1152 T HN 0.624 nan 8.240 nan 0.000 0.442 1153 D N 2.227 122.659 120.400 0.054 0.000 2.751 1153 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 1153 D C 1.258 177.591 176.300 0.055 0.000 1.149 1153 D CA 1.911 55.932 54.000 0.036 0.000 0.682 1153 D CB -1.158 39.660 40.800 0.030 0.000 1.068 1153 D HN 1.304 nan 8.370 nan 0.000 0.429 1154 G N -1.867 106.974 108.800 0.069 0.000 2.168 1154 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 1154 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 1154 G C 0.324 175.348 174.900 0.206 0.000 0.977 1154 G CA 0.467 45.603 45.100 0.061 0.000 0.659 1154 G HN 0.622 nan 8.290 nan 0.000 0.533 1155 V N 0.988 121.058 119.914 0.259 0.000 2.448 1155 V HA 0.610 4.730 4.120 -0.000 0.000 0.295 1155 V C 0.566 176.731 176.094 0.118 0.000 1.025 1155 V CA -0.997 61.428 62.300 0.209 0.000 0.859 1155 V CB 1.752 33.617 31.823 0.071 0.000 0.988 1155 V HN 0.430 nan 8.190 nan 0.000 0.431 1156 L N 4.945 126.098 121.223 -0.116 0.000 2.559 1156 L HA 0.115 4.455 4.340 -0.000 0.000 0.274 1156 L C 1.229 177.814 176.870 -0.475 0.000 1.205 1156 L CA 1.097 55.514 54.840 -0.705 0.000 0.907 1156 L CB 0.525 42.129 42.059 -0.757 0.000 1.153 1156 L HN 0.691 nan 8.230 nan 0.000 0.490 1157 Q N 4.076 123.542 119.800 -0.557 0.000 2.392 1157 Q HA 0.418 4.758 4.340 -0.000 0.000 0.219 1157 Q C 0.538 176.161 176.000 -0.628 0.000 0.895 1157 Q CA 0.700 56.271 55.803 -0.387 0.000 0.929 1157 Q CB 1.107 29.792 28.738 -0.088 0.000 1.077 1157 Q HN 0.852 nan 8.270 nan 0.000 0.532 1158 G N 0.796 108.803 108.800 -1.321 0.000 2.506 1158 G HA2 0.518 4.478 3.960 -0.000 0.000 0.292 1158 G HA3 0.518 4.478 3.960 -0.000 0.000 0.292 1158 G C -1.736 171.953 174.900 -2.018 0.000 1.425 1158 G CA -0.761 43.401 45.100 -1.563 0.000 0.788 1158 G HN 0.034 nan 8.290 nan 0.000 0.490 1159 K N -0.985 118.620 120.400 -1.325 0.000 2.551 1159 K HA 0.851 5.171 4.320 -0.000 0.000 0.269 1159 K C -1.055 175.532 176.600 -0.022 0.000 0.949 1159 K CA -1.183 54.710 56.287 -0.657 0.000 0.849 1159 K CB 2.861 35.057 32.500 -0.506 0.000 1.411 1159 K HN 0.716 nan 8.250 nan 0.000 0.432 1160 R N 1.074 121.740 120.500 0.277 0.000 2.643 1160 R HA 0.186 4.526 4.340 -0.000 0.000 0.269 1160 R C -1.858 174.140 176.300 -0.502 0.000 1.037 1160 R CA -0.435 55.657 56.100 -0.013 0.000 0.894 1160 R CB 2.170 32.435 30.300 -0.058 0.000 1.238 1160 R HN 0.922 nan 8.270 nan 0.000 0.459 1161 Q N 2.288 121.460 119.800 -1.047 0.000 2.451 1161 Q HA 0.560 4.900 4.340 -0.000 0.000 0.281 1161 Q C -1.659 173.773 176.000 -0.948 0.000 1.099 1161 Q CA -0.670 54.492 55.803 -1.068 0.000 0.806 1161 Q CB 1.827 29.630 28.738 -1.558 0.000 1.419 1161 Q HN 0.464 nan 8.270 nan 0.000 0.427 1162 W N 1.572 122.761 121.300 -0.185 0.000 2.715 1162 W HA 0.301 4.961 4.660 -0.000 0.000 0.331 1162 W C -0.739 175.729 176.519 -0.084 0.000 1.031 1162 W CA -0.482 56.806 57.345 -0.095 0.000 1.237 1162 W CB 1.675 31.111 29.460 -0.040 0.000 1.378 1162 W HN 0.915 nan 8.180 nan 0.000 0.454 1163 D N 1.693 122.157 120.400 0.108 0.000 2.837 1163 D HA -0.196 4.444 4.640 -0.000 0.000 0.230 1163 D C -0.108 176.211 176.300 0.031 0.000 1.152 1163 D CA 1.050 55.090 54.000 0.067 0.000 0.736 1163 D CB -1.376 39.481 40.800 0.097 0.000 1.084 1163 D HN 0.259 nan 8.370 nan 0.000 0.429 1164 L N 0.118 121.327 121.223 -0.025 0.000 2.395 1164 L HA 0.433 4.773 4.340 -0.000 0.000 0.269 1164 L C 1.255 178.122 176.870 -0.004 0.000 1.133 1164 L CA -0.576 54.251 54.840 -0.023 0.000 0.812 1164 L CB 1.335 43.340 42.059 -0.090 0.000 1.125 1164 L HN -0.069 nan 8.230 nan 0.000 0.452 1165 V N 0.000 119.925 119.914 0.018 0.000 2.409 1165 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 1165 V CA 0.000 62.313 62.300 0.022 0.000 1.235 1165 V CB 0.000 31.839 31.823 0.026 0.000 1.184 1165 V HN 0.000 nan 8.190 nan 0.000 0.556