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 1y1r_1_A DATA FIRST_RESID 1003 DATA SEQUENCE KSDVFHLGLT KNDLQGAQLA IVPGDPERVE KIAALMDKPV KLASHREFTS DATA SEQUENCE WRAELDGKAV IVCSTGIGGP STSIAVEELA QLGIRTFLRI GTTGAIQPHI DATA SEQUENCE NVGDVLVTTA SVRLDGASLH FAPMEFPAVA DFACTTALVE AAKSIGATTH DATA SEQUENCE VGVTASSDTF YPGQERYDTY SGRVVRRFKG SMEEWQAMGV MNYEMESATL DATA SEQUENCE LTMCASQGLR AGMVAGVIVN RTQQEIPNAE TMKQTESHAV KIVVEAARRL DATA SEQUENCE L 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 1003 K HA 0.000 nan 4.320 nan 0.000 0.191 1003 K C 0.000 176.592 176.600 -0.013 0.000 0.988 1003 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 1003 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 1004 S N 1.242 116.931 115.700 -0.018 0.000 2.563 1004 S HA 0.239 4.709 4.470 -0.000 0.000 0.279 1004 S C -0.924 173.673 174.600 -0.005 0.000 1.155 1004 S CA -0.595 57.594 58.200 -0.019 0.000 0.928 1004 S CB 1.072 64.235 63.200 -0.061 0.000 1.107 1004 S HN 0.584 nan 8.310 nan 0.000 0.462 1005 D N 1.718 122.122 120.400 0.007 0.000 2.348 1005 D HA 0.128 4.768 4.640 -0.000 0.000 0.211 1005 D C 0.982 177.301 176.300 0.031 0.000 0.998 1005 D CA 1.018 55.029 54.000 0.018 0.000 0.873 1005 D CB 0.425 41.236 40.800 0.019 0.000 0.925 1005 D HN 0.499 nan 8.370 nan 0.000 0.524 1006 V N -2.540 117.391 119.914 0.028 0.000 3.046 1006 V HA 0.390 4.510 4.120 -0.000 0.000 0.316 1006 V C 0.857 176.983 176.094 0.054 0.000 1.104 1006 V CA -0.995 61.338 62.300 0.055 0.000 1.006 1006 V CB 1.707 33.559 31.823 0.048 0.000 1.058 1006 V HN -0.173 nan 8.190 nan 0.000 0.440 1007 F N 1.024 120.916 119.950 -0.096 0.000 2.206 1007 F HA 0.086 4.613 4.527 -0.000 0.000 0.298 1007 F C 1.891 177.472 175.800 -0.364 0.000 1.090 1007 F CA 2.341 60.195 58.000 -0.244 0.000 1.323 1007 F CB -0.067 38.739 39.000 -0.323 0.000 1.028 1007 F HN 0.829 nan 8.300 nan 0.000 0.492 1008 H N -1.495 117.511 119.070 -0.106 0.000 2.545 1008 H HA 0.229 4.785 4.556 -0.000 0.000 0.283 1008 H C 2.089 177.335 175.328 -0.137 0.000 0.997 1008 H CA 0.837 56.774 56.048 -0.186 0.000 1.269 1008 H CB -0.233 29.445 29.762 -0.139 0.000 1.451 1008 H HN 0.091 nan 8.280 nan 0.000 0.508 1009 L N -0.034 121.179 121.223 -0.017 0.000 2.201 1009 L HA 0.058 4.398 4.340 -0.000 0.000 0.212 1009 L C 1.170 178.143 176.870 0.172 0.000 1.105 1009 L CA 0.896 55.768 54.840 0.052 0.000 0.775 1009 L CB -0.528 41.524 42.059 -0.011 0.000 0.913 1009 L HN 0.571 nan 8.230 nan 0.000 0.440 1010 G N 1.132 109.942 108.800 0.016 0.000 2.272 1010 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.280 1010 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.280 1010 G C -0.203 174.749 174.900 0.087 0.000 1.067 1010 G CA 0.087 45.196 45.100 0.015 0.000 0.902 1010 G HN 0.249 nan 8.290 nan 0.000 0.500 1011 L N -0.457 120.793 121.223 0.045 0.000 2.333 1011 L HA 0.908 5.248 4.340 -0.000 0.000 0.263 1011 L C 0.616 177.499 176.870 0.021 0.000 1.014 1011 L CA -0.553 54.309 54.840 0.038 0.000 0.820 1011 L CB 2.519 44.604 42.059 0.043 0.000 1.352 1011 L HN 0.403 nan 8.230 nan 0.000 0.421 1012 T N -3.612 110.951 114.554 0.015 0.000 2.916 1012 T HA 0.379 4.729 4.350 -0.000 0.000 0.292 1012 T C 0.469 175.175 174.700 0.010 0.000 1.055 1012 T CA -0.911 61.196 62.100 0.011 0.000 1.009 1012 T CB 2.041 70.912 68.868 0.006 0.000 1.118 1012 T HN 0.543 nan 8.240 nan 0.000 0.497 1013 K N 0.600 121.006 120.400 0.010 0.000 2.152 1013 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 1013 K C 2.028 178.630 176.600 0.003 0.000 1.048 1013 K CA 1.661 57.952 56.287 0.007 0.000 0.933 1013 K CB -0.337 32.168 32.500 0.008 0.000 0.721 1013 K HN 0.648 nan 8.250 nan 0.000 0.447 1014 N N 1.629 120.330 118.700 0.001 0.000 2.104 1014 N HA -0.183 4.557 4.740 -0.000 0.000 0.190 1014 N C 1.234 176.742 175.510 -0.004 0.000 1.024 1014 N CA 1.612 54.661 53.050 -0.002 0.000 0.853 1014 N CB -0.094 38.391 38.487 -0.003 0.000 1.008 1014 N HN 0.059 nan 8.380 nan 0.000 0.424 1015 D N -0.336 120.062 120.400 -0.003 0.000 2.190 1015 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 1015 D C 1.636 177.934 176.300 -0.003 0.000 0.992 1015 D CA 0.738 54.735 54.000 -0.005 0.000 0.854 1015 D CB -0.171 40.629 40.800 -0.001 0.000 0.936 1015 D HN 0.288 nan 8.370 nan 0.000 0.462 1016 L N 0.303 121.526 121.223 0.000 0.000 2.313 1016 L HA -0.014 4.326 4.340 -0.000 0.000 0.214 1016 L C 0.841 177.709 176.870 -0.004 0.000 1.119 1016 L CA 0.606 55.446 54.840 -0.001 0.000 0.809 1016 L CB -0.274 41.782 42.059 -0.004 0.000 0.933 1016 L HN -0.042 nan 8.230 nan 0.000 0.449 1017 Q N -0.173 119.624 119.800 -0.005 0.000 2.475 1017 Q HA -0.265 4.075 4.340 -0.000 0.000 0.280 1017 Q C 1.230 177.226 176.000 -0.007 0.000 1.234 1017 Q CA 0.942 56.742 55.803 -0.005 0.000 0.873 1017 Q CB -2.210 26.526 28.738 -0.004 0.000 1.256 1017 Q HN 0.678 nan 8.270 nan 0.000 0.475 1018 G N -1.961 106.834 108.800 -0.009 0.000 2.179 1018 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 1018 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 1018 G C 0.371 175.259 174.900 -0.020 0.000 0.977 1018 G CA 0.423 45.516 45.100 -0.012 0.000 0.641 1018 G HN 1.262 nan 8.290 nan 0.000 0.533 1019 A N -0.378 122.429 122.820 -0.023 0.000 2.531 1019 A HA 0.566 4.886 4.320 -0.000 0.000 0.236 1019 A C 1.012 178.561 177.584 -0.057 0.000 1.062 1019 A CA 1.453 53.468 52.037 -0.036 0.000 0.760 1019 A CB 0.228 19.209 19.000 -0.032 0.000 0.995 1019 A HN 0.588 nan 8.150 nan 0.000 0.501 1020 Q N 0.547 120.300 119.800 -0.077 0.000 2.140 1020 Q HA 0.343 4.683 4.340 -0.000 0.000 0.227 1020 Q C -0.572 175.321 176.000 -0.178 0.000 0.798 1020 Q CA -0.023 55.716 55.803 -0.107 0.000 0.987 1020 Q CB 0.768 29.464 28.738 -0.071 0.000 1.161 1020 Q HN 0.732 nan 8.270 nan 0.000 0.480 1021 L N 0.440 121.561 121.223 -0.170 0.000 2.381 1021 L HA 0.865 5.205 4.340 -0.000 0.000 0.268 1021 L C -1.811 174.934 176.870 -0.209 0.000 0.997 1021 L CA -0.692 54.018 54.840 -0.216 0.000 0.818 1021 L CB 1.810 43.792 42.059 -0.128 0.000 1.310 1021 L HN -0.076 nan 8.230 nan 0.000 0.416 1022 A N 5.530 128.182 122.820 -0.280 0.000 2.374 1022 A HA 0.686 5.006 4.320 -0.000 0.000 0.305 1022 A C -1.093 176.468 177.584 -0.039 0.000 1.053 1022 A CA -0.515 51.433 52.037 -0.149 0.000 0.726 1022 A CB 1.170 20.068 19.000 -0.170 0.000 1.229 1022 A HN 0.658 nan 8.150 nan 0.000 0.431 1023 I N 2.828 123.404 120.570 0.010 0.000 2.315 1023 I HA 0.362 4.532 4.170 -0.000 0.000 0.291 1023 I C -0.196 175.965 176.117 0.073 0.000 1.006 1023 I CA -0.669 60.652 61.300 0.035 0.000 1.265 1023 I CB 1.731 39.738 38.000 0.012 0.000 1.387 1023 I HN 0.474 nan 8.210 nan 0.000 0.475 1024 V N 5.922 125.895 119.914 0.098 0.000 2.250 1024 V HA 0.500 4.620 4.120 -0.000 0.000 0.268 1024 V C -2.485 173.654 176.094 0.075 0.000 1.043 1024 V CA -1.810 60.557 62.300 0.113 0.000 0.814 1024 V CB 0.379 32.304 31.823 0.170 0.000 1.072 1024 V HN 0.472 nan 8.190 nan 0.000 0.451 1025 P HA 0.335 nan 4.420 nan 0.000 0.277 1025 P C 0.870 178.190 177.300 0.034 0.000 1.271 1025 P CA 0.214 63.333 63.100 0.031 0.000 0.795 1025 P CB 1.936 33.642 31.700 0.010 0.000 1.101 1026 G N -0.625 108.184 108.800 0.015 0.000 2.459 1026 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.213 1026 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.213 1026 G C 0.278 175.169 174.900 -0.014 0.000 1.155 1026 G CA 0.389 45.492 45.100 0.005 0.000 0.811 1026 G HN 0.507 nan 8.290 nan 0.000 0.534 1027 D N 0.675 121.064 120.400 -0.018 0.000 2.295 1027 D HA 0.235 4.875 4.640 -0.000 0.000 0.248 1027 D C -1.042 175.245 176.300 -0.021 0.000 1.154 1027 D CA -2.520 51.461 54.000 -0.031 0.000 0.857 1027 D CB 2.134 42.913 40.800 -0.034 0.000 1.117 1027 D HN 0.012 nan 8.370 nan 0.000 0.468 1028 P HA -0.137 nan 4.420 nan 0.000 0.221 1028 P C 0.536 177.839 177.300 0.005 0.000 1.145 1028 P CA 0.831 63.935 63.100 0.006 0.000 0.795 1028 P CB 0.536 32.233 31.700 -0.006 0.000 0.775 1029 E N -0.358 119.832 120.200 -0.017 0.000 2.427 1029 E HA -0.036 4.314 4.350 -0.000 0.000 0.196 1029 E C 1.928 178.493 176.600 -0.059 0.000 1.028 1029 E CA 0.460 56.844 56.400 -0.027 0.000 0.864 1029 E CB -0.230 29.453 29.700 -0.027 0.000 0.813 1029 E HN 0.324 nan 8.360 nan 0.000 0.514 1030 R N 0.292 120.756 120.500 -0.060 0.000 2.210 1030 R HA 0.089 4.429 4.340 -0.000 0.000 0.203 1030 R C 2.311 178.534 176.300 -0.129 0.000 1.010 1030 R CA 0.191 56.242 56.100 -0.081 0.000 1.008 1030 R CB -0.722 29.546 30.300 -0.053 0.000 0.923 1030 R HN 0.040 nan 8.270 nan 0.000 0.469 1031 V N 1.755 121.597 119.914 -0.120 0.000 2.252 1031 V HA -0.287 3.833 4.120 -0.000 0.000 0.249 1031 V C 2.454 178.269 176.094 -0.465 0.000 1.056 1031 V CA 2.268 64.464 62.300 -0.173 0.000 1.022 1031 V CB -0.511 31.293 31.823 -0.033 0.000 0.641 1031 V HN 0.377 nan 8.190 nan 0.000 0.445 1032 E N -0.220 119.586 120.200 -0.657 0.000 2.153 1032 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 1032 E C 2.227 178.442 176.600 -0.641 0.000 0.988 1032 E CA 1.007 56.744 56.400 -1.105 0.000 0.811 1032 E CB 0.055 29.302 29.700 -0.755 0.000 0.746 1032 E HN 0.452 nan 8.360 nan 0.000 0.466 1033 K N 0.288 120.472 120.400 -0.360 0.000 2.057 1033 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 1033 K C 2.171 178.655 176.600 -0.194 0.000 1.050 1033 K CA 0.931 57.083 56.287 -0.226 0.000 0.935 1033 K CB -0.324 32.089 32.500 -0.145 0.000 0.715 1033 K HN 0.266 nan 8.250 nan 0.000 0.439 1034 I N 1.206 121.664 120.570 -0.187 0.000 2.353 1034 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 1034 I C 2.362 178.397 176.117 -0.137 0.000 1.119 1034 I CA 1.048 62.271 61.300 -0.129 0.000 1.417 1034 I CB -0.319 37.625 38.000 -0.093 0.000 1.078 1034 I HN 0.031 nan 8.210 nan 0.000 0.421 1035 A N 0.539 123.229 122.820 -0.216 0.000 2.019 1035 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 1035 A C 2.443 179.947 177.584 -0.134 0.000 1.164 1035 A CA 1.562 53.501 52.037 -0.164 0.000 0.644 1035 A CB -0.798 18.048 19.000 -0.257 0.000 0.805 1035 A HN 0.406 nan 8.150 nan 0.000 0.449 1036 A N -1.121 121.582 122.820 -0.195 0.000 2.172 1036 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 1036 A C 1.613 179.156 177.584 -0.069 0.000 1.154 1036 A CA 1.064 53.026 52.037 -0.125 0.000 0.701 1036 A CB -0.345 18.566 19.000 -0.147 0.000 0.789 1036 A HN 0.374 nan 8.150 nan 0.000 0.465 1037 L N -1.113 120.070 121.223 -0.067 0.000 2.591 1037 L HA 0.278 4.618 4.340 -0.000 0.000 0.228 1037 L C 0.864 177.717 176.870 -0.029 0.000 1.133 1037 L CA 0.735 55.548 54.840 -0.045 0.000 0.880 1037 L CB -0.368 41.663 42.059 -0.047 0.000 1.033 1037 L HN 0.382 nan 8.230 nan 0.000 0.450 1038 M N -2.100 117.487 119.600 -0.021 0.000 2.821 1038 M HA 0.331 4.811 4.480 -0.000 0.000 0.294 1038 M C -0.765 175.542 176.300 0.011 0.000 1.195 1038 M CA -0.894 54.403 55.300 -0.004 0.000 0.784 1038 M CB 1.332 33.934 32.600 0.003 0.000 1.755 1038 M HN -0.234 nan 8.290 nan 0.000 0.477 1039 D N 1.807 122.218 120.400 0.018 0.000 2.210 1039 D HA 0.171 4.811 4.640 -0.000 0.000 0.249 1039 D C -0.413 175.913 176.300 0.043 0.000 1.062 1039 D CA 0.025 54.040 54.000 0.025 0.000 0.891 1039 D CB 0.874 41.684 40.800 0.016 0.000 1.186 1039 D HN 0.378 nan 8.370 nan 0.000 0.432 1040 K N -0.103 120.327 120.400 0.050 0.000 3.278 1040 K HA -0.121 4.199 4.320 -0.000 0.000 0.270 1040 K C -2.367 174.295 176.600 0.103 0.000 0.955 1040 K CA 0.203 56.528 56.287 0.063 0.000 0.723 1040 K CB -2.024 30.500 32.500 0.040 0.000 1.382 1040 K HN 0.458 nan 8.250 nan 0.000 0.461 1041 P HA 0.262 nan 4.420 nan 0.000 0.275 1041 P C -0.268 177.247 177.300 0.359 0.000 1.227 1041 P CA -0.293 62.989 63.100 0.303 0.000 0.781 1041 P CB 1.546 33.432 31.700 0.310 0.000 0.906 1042 V N 3.074 123.126 119.914 0.229 0.000 2.808 1042 V HA 0.306 4.426 4.120 -0.000 0.000 0.308 1042 V C -0.294 175.379 176.094 -0.701 0.000 1.099 1042 V CA -1.127 61.047 62.300 -0.210 0.000 0.920 1042 V CB 2.143 33.886 31.823 -0.135 0.000 1.014 1042 V HN 0.553 nan 8.190 nan 0.000 0.425 1043 K N 5.108 124.607 120.400 -1.501 0.000 2.368 1043 K HA 0.356 4.676 4.320 -0.000 0.000 0.282 1043 K C 0.209 176.402 176.600 -0.679 0.000 1.035 1043 K CA -0.238 55.043 56.287 -1.677 0.000 0.973 1043 K CB 0.992 32.611 32.500 -1.469 0.000 0.957 1043 K HN 0.769 nan 8.250 nan 0.000 0.474 1044 L N 2.469 123.430 121.223 -0.437 0.000 2.276 1044 L HA 0.304 4.644 4.340 -0.000 0.000 0.194 1044 L C 0.736 177.515 176.870 -0.152 0.000 1.099 1044 L CA 0.307 55.026 54.840 -0.201 0.000 0.800 1044 L CB -0.024 41.985 42.059 -0.083 0.000 0.994 1044 L HN 0.760 nan 8.230 nan 0.000 0.475 1045 A N -1.182 121.565 122.820 -0.121 0.000 2.588 1045 A HA 0.668 4.988 4.320 -0.000 0.000 0.290 1045 A C -1.181 176.305 177.584 -0.163 0.000 1.136 1045 A CA -0.281 51.676 52.037 -0.133 0.000 0.681 1045 A CB 1.838 20.834 19.000 -0.006 0.000 1.282 1045 A HN -0.081 nan 8.150 nan 0.000 0.421 1046 S N 0.180 115.640 115.700 -0.399 0.000 2.653 1046 S HA 0.599 5.069 4.470 -0.000 0.000 0.268 1046 S C -1.998 172.272 174.600 -0.550 0.000 1.153 1046 S CA -0.488 57.540 58.200 -0.285 0.000 1.036 1046 S CB 0.291 63.402 63.200 -0.148 0.000 1.103 1046 S HN 0.728 nan 8.310 nan 0.000 0.466 1047 H N 3.997 123.137 119.070 0.118 0.000 2.934 1047 H HA 0.544 5.100 4.556 -0.000 0.000 0.340 1047 H C 0.549 175.960 175.328 0.138 0.000 1.008 1047 H CA -0.400 55.717 56.048 0.116 0.000 1.317 1047 H CB 1.450 31.289 29.762 0.129 0.000 1.670 1047 H HN 0.801 nan 8.280 nan 0.000 0.516 1048 R N 0.740 121.331 120.500 0.150 0.000 3.895 1048 R HA -0.281 4.058 4.340 -0.000 0.000 0.431 1048 R C 0.601 176.828 176.300 -0.122 0.000 0.241 1048 R CA 1.421 57.532 56.100 0.018 0.000 1.369 1048 R CB -0.718 29.616 30.300 0.056 0.000 1.017 1048 R HN 0.652 nan 8.270 nan 0.000 0.556 1049 E N 0.846 120.806 120.200 -0.399 0.000 2.403 1049 E HA 0.109 4.459 4.350 -0.000 0.000 0.187 1049 E C -0.578 175.741 176.600 -0.468 0.000 1.073 1049 E CA -0.122 56.019 56.400 -0.433 0.000 0.888 1049 E CB 0.050 29.471 29.700 -0.465 0.000 1.035 1049 E HN 0.192 nan 8.360 nan 0.000 0.471 1050 F N 0.351 120.338 119.950 0.062 0.000 2.303 1050 F HA 0.277 4.804 4.527 -0.000 0.000 0.368 1050 F C 0.081 175.923 175.800 0.070 0.000 1.105 1050 F CA -0.695 57.350 58.000 0.076 0.000 1.153 1050 F CB 1.493 40.557 39.000 0.106 0.000 1.362 1050 F HN -0.273 nan 8.300 nan 0.000 0.511 1051 T N 2.055 116.734 114.554 0.208 0.000 2.771 1051 T HA 0.488 4.838 4.350 -0.000 0.000 0.281 1051 T C -0.295 174.548 174.700 0.239 0.000 0.982 1051 T CA -0.729 61.479 62.100 0.180 0.000 0.978 1051 T CB 1.179 70.145 68.868 0.164 0.000 0.930 1051 T HN 0.532 nan 8.240 nan 0.000 0.447 1052 S N 2.257 118.091 115.700 0.223 0.000 2.542 1052 S HA 0.824 5.294 4.470 -0.000 0.000 0.293 1052 S C -1.644 173.105 174.600 0.248 0.000 1.089 1052 S CA -0.969 57.373 58.200 0.237 0.000 0.961 1052 S CB 1.420 64.711 63.200 0.152 0.000 1.062 1052 S HN 0.665 nan 8.310 nan 0.000 0.483 1053 W N 0.719 122.032 121.300 0.020 0.000 3.031 1053 W HA 0.677 5.337 4.660 -0.000 0.000 0.337 1053 W C -0.042 176.481 176.519 0.006 0.000 1.187 1053 W CA -0.749 56.602 57.345 0.009 0.000 1.166 1053 W CB 1.980 31.443 29.460 0.005 0.000 1.437 1053 W HN 0.809 nan 8.180 nan 0.000 0.551 1054 R N 1.523 122.146 120.500 0.204 0.000 2.670 1054 R HA 0.905 5.245 4.340 -0.000 0.000 0.289 1054 R C -0.871 175.519 176.300 0.150 0.000 0.965 1054 R CA -0.444 55.730 56.100 0.125 0.000 0.899 1054 R CB 1.678 32.007 30.300 0.048 0.000 1.173 1054 R HN 0.624 nan 8.270 nan 0.000 0.456 1055 A N 2.681 125.563 122.820 0.104 0.000 2.567 1055 A HA 0.518 4.838 4.320 -0.000 0.000 0.289 1055 A C -1.575 176.037 177.584 0.046 0.000 1.177 1055 A CA -0.804 51.286 52.037 0.089 0.000 0.694 1055 A CB 1.688 20.742 19.000 0.090 0.000 1.292 1055 A HN 0.735 nan 8.150 nan 0.000 0.425 1056 E N -0.589 119.632 120.200 0.035 0.000 2.212 1056 E HA 0.572 4.922 4.350 -0.000 0.000 0.268 1056 E C -1.835 174.771 176.600 0.009 0.000 0.902 1056 E CA -0.680 55.731 56.400 0.017 0.000 0.779 1056 E CB 2.472 32.181 29.700 0.015 0.000 1.172 1056 E HN 0.359 nan 8.360 nan 0.000 0.409 1057 L N 3.293 124.517 121.223 0.001 0.000 2.406 1057 L HA 0.306 4.646 4.340 -0.000 0.000 0.270 1057 L C -1.197 175.668 176.870 -0.008 0.000 0.982 1057 L CA -0.200 54.637 54.840 -0.006 0.000 0.843 1057 L CB 1.017 43.069 42.059 -0.011 0.000 1.225 1057 L HN 0.476 nan 8.230 nan 0.000 0.412 1058 D N 4.421 124.817 120.400 -0.007 0.000 2.708 1058 D HA -0.186 4.454 4.640 -0.000 0.000 0.236 1058 D C 1.157 177.454 176.300 -0.006 0.000 1.146 1058 D CA 1.642 55.637 54.000 -0.008 0.000 0.662 1058 D CB -1.044 39.750 40.800 -0.011 0.000 1.059 1058 D HN 1.211 nan 8.370 nan 0.000 0.428 1059 G N -0.721 108.077 108.800 -0.003 0.000 2.168 1059 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.263 1059 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.263 1059 G C 0.249 175.147 174.900 -0.003 0.000 0.977 1059 G CA 0.864 45.962 45.100 -0.002 0.000 0.659 1059 G HN 0.508 nan 8.290 nan 0.000 0.533 1060 K N 0.182 120.579 120.400 -0.005 0.000 2.259 1060 K HA 0.716 5.036 4.320 -0.000 0.000 0.252 1060 K C 0.400 176.996 176.600 -0.006 0.000 0.936 1060 K CA -0.249 56.033 56.287 -0.007 0.000 0.810 1060 K CB 2.036 34.529 32.500 -0.012 0.000 1.143 1060 K HN 0.485 nan 8.250 nan 0.000 0.427 1061 A N 2.195 125.011 122.820 -0.006 0.000 2.520 1061 A HA 0.340 4.660 4.320 -0.000 0.000 0.245 1061 A C -0.263 177.315 177.584 -0.010 0.000 1.072 1061 A CA -0.056 51.980 52.037 -0.003 0.000 0.761 1061 A CB 0.132 19.130 19.000 -0.004 0.000 1.004 1061 A HN 0.405 nan 8.150 nan 0.000 0.499 1062 V N 4.030 123.944 119.914 -0.000 0.000 2.841 1062 V HA 0.396 4.516 4.120 -0.000 0.000 0.310 1062 V C -0.481 175.621 176.094 0.013 0.000 1.090 1062 V CA -0.680 61.615 62.300 -0.008 0.000 0.930 1062 V CB 1.965 33.782 31.823 -0.009 0.000 1.014 1062 V HN 0.760 nan 8.190 nan 0.000 0.425 1063 I N 3.447 124.018 120.570 0.000 0.000 2.460 1063 I HA 0.542 4.712 4.170 -0.000 0.000 0.298 1063 I C -0.444 175.704 176.117 0.050 0.000 0.989 1063 I CA -0.559 60.762 61.300 0.034 0.000 1.173 1063 I CB 1.986 39.996 38.000 0.016 0.000 1.338 1063 I HN 0.276 nan 8.210 nan 0.000 0.456 1064 V N 5.387 125.361 119.914 0.101 0.000 2.444 1064 V HA 0.421 4.541 4.120 -0.000 0.000 0.294 1064 V C -0.501 175.679 176.094 0.143 0.000 1.022 1064 V CA -0.473 61.885 62.300 0.097 0.000 0.850 1064 V CB 2.084 33.948 31.823 0.069 0.000 0.992 1064 V HN 0.902 nan 8.190 nan 0.000 0.426 1065 C N 5.031 124.412 119.300 0.135 0.000 2.701 1065 C HA 0.702 5.162 4.460 -0.000 0.000 0.336 1065 C C 0.477 175.569 174.990 0.170 0.000 1.123 1065 C CA -0.387 58.733 59.018 0.171 0.000 1.326 1065 C CB 1.217 29.061 27.740 0.174 0.000 1.833 1065 C HN 1.038 nan 8.230 nan 0.000 0.473 1066 S N 3.262 119.068 115.700 0.177 0.000 2.585 1066 S HA 0.381 4.851 4.470 -0.000 0.000 0.273 1066 S C 0.935 175.670 174.600 0.225 0.000 1.339 1066 S CA 0.440 58.725 58.200 0.141 0.000 1.028 1066 S CB 1.342 64.589 63.200 0.078 0.000 0.906 1066 S HN 1.105 nan 8.310 nan 0.000 0.528 1067 T N -1.431 113.214 114.554 0.152 0.000 2.990 1067 T HA 0.536 4.886 4.350 -0.000 0.000 0.249 1067 T C 1.157 175.892 174.700 0.059 0.000 1.039 1067 T CA 0.436 62.659 62.100 0.206 0.000 1.036 1067 T CB -0.814 68.130 68.868 0.126 0.000 0.994 1067 T HN 2.011 nan 8.240 nan 0.000 0.489 1068 G N 1.276 110.043 108.800 -0.056 0.000 2.685 1068 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.387 1068 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.387 1068 G C -0.797 174.066 174.900 -0.062 0.000 1.324 1068 G CA -0.554 44.463 45.100 -0.139 0.000 0.878 1068 G HN 0.612 nan 8.290 nan 0.000 0.527 1069 I N 2.023 122.553 120.570 -0.067 0.000 2.365 1069 I HA 0.563 4.733 4.170 -0.000 0.000 0.291 1069 I C 1.045 177.150 176.117 -0.021 0.000 1.004 1069 I CA 0.823 62.101 61.300 -0.037 0.000 1.311 1069 I CB 0.891 38.864 38.000 -0.046 0.000 1.401 1069 I HN 2.079 nan 8.210 nan 0.000 0.491 1070 G N 3.833 112.630 108.800 -0.006 0.000 2.663 1070 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 1070 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 1070 G C 0.537 175.438 174.900 0.002 0.000 1.246 1070 G CA -0.434 44.666 45.100 -0.001 0.000 0.795 1070 G HN 0.936 nan 8.290 nan 0.000 0.627 1071 G N 0.180 108.979 108.800 -0.002 0.000 2.422 1071 G HA2 0.137 4.097 3.960 -0.000 0.000 0.218 1071 G HA3 0.137 4.097 3.960 -0.000 0.000 0.218 1071 G C 0.090 174.993 174.900 0.006 0.000 1.140 1071 G CA 1.967 47.065 45.100 -0.004 0.000 0.775 1071 G HN 0.670 nan 8.290 nan 0.000 0.545 1072 P HA -0.129 nan 4.420 nan 0.000 0.213 1072 P C 2.473 179.804 177.300 0.051 0.000 1.170 1072 P CA 2.396 65.502 63.100 0.010 0.000 0.898 1072 P CB -0.222 31.477 31.700 -0.002 0.000 0.787 1073 S N -2.000 113.741 115.700 0.069 0.000 2.402 1073 S HA -0.120 4.350 4.470 -0.000 0.000 0.229 1073 S C 1.933 176.673 174.600 0.234 0.000 1.021 1073 S CA 1.787 60.093 58.200 0.177 0.000 0.974 1073 S CB -1.950 61.283 63.200 0.055 0.000 0.800 1073 S HN 0.096 nan 8.310 nan 0.000 0.484 1074 T N 2.958 117.579 114.554 0.112 0.000 2.746 1074 T HA -0.093 4.257 4.350 -0.000 0.000 0.267 1074 T C 2.334 177.035 174.700 0.001 0.000 1.039 1074 T CA 1.713 63.854 62.100 0.067 0.000 1.142 1074 T CB -0.665 68.207 68.868 0.007 0.000 0.866 1074 T HN 0.793 nan 8.240 nan 0.000 0.444 1075 S N 1.206 116.908 115.700 0.004 0.000 2.399 1075 S HA -0.020 4.450 4.470 -0.000 0.000 0.231 1075 S C 2.064 176.663 174.600 -0.002 0.000 1.022 1075 S CA 0.715 58.911 58.200 -0.006 0.000 0.983 1075 S CB -0.712 62.577 63.200 0.148 0.000 0.803 1075 S HN 0.491 nan 8.310 nan 0.000 0.480 1076 I N 2.073 122.638 120.570 -0.010 0.000 2.163 1076 I HA -0.100 4.070 4.170 -0.000 0.000 0.240 1076 I C 3.121 179.121 176.117 -0.195 0.000 1.081 1076 I CA 1.081 62.315 61.300 -0.111 0.000 1.353 1076 I CB -0.721 37.122 38.000 -0.260 0.000 1.054 1076 I HN 0.430 nan 8.210 nan 0.000 0.407 1077 A N 0.537 123.228 122.820 -0.216 0.000 1.865 1077 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 1077 A C 2.406 179.952 177.584 -0.062 0.000 1.191 1077 A CA 2.017 53.939 52.037 -0.192 0.000 0.623 1077 A CB -1.086 17.938 19.000 0.039 0.000 0.826 1077 A HN 0.240 nan 8.150 nan 0.000 0.444 1078 V N 0.292 120.134 119.914 -0.120 0.000 2.332 1078 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 1078 V C 2.644 178.639 176.094 -0.165 0.000 1.055 1078 V CA 2.516 64.633 62.300 -0.304 0.000 1.038 1078 V CB -0.830 30.632 31.823 -0.603 0.000 0.651 1078 V HN 0.771 nan 8.190 nan 0.000 0.450 1079 E N 0.912 121.050 120.200 -0.104 0.000 2.051 1079 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 1079 E C 2.082 178.706 176.600 0.040 0.000 0.991 1079 E CA 1.929 58.322 56.400 -0.011 0.000 0.799 1079 E CB -0.305 29.423 29.700 0.047 0.000 0.748 1079 E HN 0.689 nan 8.360 nan 0.000 0.449 1080 E N -0.089 120.126 120.200 0.025 0.000 2.107 1080 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 1080 E C 2.266 178.908 176.600 0.069 0.000 0.982 1080 E CA 0.832 57.257 56.400 0.041 0.000 0.809 1080 E CB -0.106 29.599 29.700 0.009 0.000 0.756 1080 E HN 0.304 nan 8.360 nan 0.000 0.459 1081 L N 0.662 121.951 121.223 0.109 0.000 2.093 1081 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 1081 L C 2.559 179.544 176.870 0.192 0.000 1.085 1081 L CA 0.869 55.810 54.840 0.168 0.000 0.755 1081 L CB -0.401 41.846 42.059 0.313 0.000 0.904 1081 L HN 0.144 nan 8.230 nan 0.000 0.435 1082 A N -0.537 122.438 122.820 0.259 0.000 1.898 1082 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 1082 A C 2.203 179.856 177.584 0.116 0.000 1.181 1082 A CA 1.327 53.502 52.037 0.230 0.000 0.620 1082 A CB -0.412 18.712 19.000 0.206 0.000 0.819 1082 A HN 0.437 nan 8.150 nan 0.000 0.442 1083 Q N -0.549 119.306 119.800 0.090 0.000 2.170 1083 Q HA -0.078 4.262 4.340 -0.000 0.000 0.203 1083 Q C 1.823 177.854 176.000 0.051 0.000 0.976 1083 Q CA 1.284 57.125 55.803 0.063 0.000 0.858 1083 Q CB -0.289 28.483 28.738 0.057 0.000 0.907 1083 Q HN 0.679 nan 8.270 nan 0.000 0.433 1084 L N -1.474 119.781 121.223 0.053 0.000 2.478 1084 L HA 0.017 4.357 4.340 -0.000 0.000 0.223 1084 L C 1.348 178.232 176.870 0.023 0.000 1.140 1084 L CA 0.759 55.620 54.840 0.035 0.000 0.842 1084 L CB 0.102 42.182 42.059 0.035 0.000 0.953 1084 L HN 0.474 nan 8.230 nan 0.000 0.452 1085 G N -0.873 107.943 108.800 0.028 0.000 2.260 1085 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.179 1085 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.179 1085 G C 0.249 175.135 174.900 -0.024 0.000 1.002 1085 G CA -0.686 44.418 45.100 0.008 0.000 0.677 1085 G HN 0.021 nan 8.290 nan 0.000 0.486 1086 I N 1.399 121.939 120.570 -0.050 0.000 2.618 1086 I HA 0.280 4.450 4.170 -0.000 0.000 0.284 1086 I C 1.333 177.337 176.117 -0.188 0.000 1.146 1086 I CA 0.371 61.541 61.300 -0.215 0.000 1.425 1086 I CB 0.970 38.717 38.000 -0.422 0.000 1.383 1086 I HN 0.106 nan 8.210 nan 0.000 0.562 1087 R N 2.945 123.306 120.500 -0.231 0.000 2.453 1087 R HA 0.195 4.535 4.340 -0.000 0.000 0.233 1087 R C -0.152 176.096 176.300 -0.086 0.000 0.895 1087 R CA 0.246 56.307 56.100 -0.064 0.000 1.028 1087 R CB 0.521 30.808 30.300 -0.021 0.000 1.255 1087 R HN 0.536 nan 8.270 nan 0.000 0.571 1088 T N 1.324 115.680 114.554 -0.329 0.000 2.848 1088 T HA 0.597 4.947 4.350 -0.000 0.000 0.285 1088 T C -1.049 173.386 174.700 -0.442 0.000 0.995 1088 T CA -0.298 61.682 62.100 -0.199 0.000 0.970 1088 T CB 1.302 70.103 68.868 -0.110 0.000 0.976 1088 T HN -0.178 nan 8.240 nan 0.000 0.441 1089 F N 2.446 122.391 119.950 -0.008 0.000 2.493 1089 F HA 0.581 5.108 4.527 -0.000 0.000 0.329 1089 F C -0.264 175.530 175.800 -0.010 0.000 1.126 1089 F CA -1.148 56.847 58.000 -0.008 0.000 0.937 1089 F CB 1.388 40.380 39.000 -0.014 0.000 1.146 1089 F HN 0.204 nan 8.300 nan 0.000 0.442 1090 L N 4.238 125.543 121.223 0.136 0.000 2.318 1090 L HA 0.500 4.840 4.340 -0.000 0.000 0.277 1090 L C -0.063 176.852 176.870 0.076 0.000 1.008 1090 L CA -0.602 54.284 54.840 0.076 0.000 0.846 1090 L CB 1.622 43.696 42.059 0.025 0.000 1.220 1090 L HN 0.619 nan 8.230 nan 0.000 0.423 1091 R N 4.329 124.869 120.500 0.067 0.000 2.357 1091 R HA 0.530 4.870 4.340 -0.000 0.000 0.296 1091 R C -1.003 175.315 176.300 0.029 0.000 1.052 1091 R CA -0.341 55.789 56.100 0.050 0.000 0.988 1091 R CB 1.379 31.702 30.300 0.038 0.000 1.025 1091 R HN 0.595 nan 8.270 nan 0.000 0.469 1092 I N 3.746 124.331 120.570 0.024 0.000 2.465 1092 I HA 0.612 4.782 4.170 -0.000 0.000 0.291 1092 I C -0.825 175.300 176.117 0.014 0.000 1.014 1092 I CA -0.273 61.035 61.300 0.014 0.000 1.093 1092 I CB 1.890 39.893 38.000 0.005 0.000 1.267 1092 I HN 0.853 nan 8.210 nan 0.000 0.431 1093 G N 3.984 112.792 108.800 0.014 0.000 2.788 1093 G HA2 0.649 4.609 3.960 -0.000 0.000 0.293 1093 G HA3 0.649 4.609 3.960 -0.000 0.000 0.293 1093 G C -1.245 173.666 174.900 0.018 0.000 1.392 1093 G CA -0.417 44.692 45.100 0.015 0.000 0.810 1093 G HN 0.605 nan 8.290 nan 0.000 0.508 1094 T N -2.637 111.929 114.554 0.021 0.000 2.863 1094 T HA 0.742 5.092 4.350 -0.000 0.000 0.285 1094 T C -0.432 174.287 174.700 0.032 0.000 1.009 1094 T CA -0.539 61.576 62.100 0.024 0.000 0.989 1094 T CB 2.045 70.925 68.868 0.020 0.000 1.004 1094 T HN 0.924 nan 8.240 nan 0.000 0.455 1095 T N 0.403 114.976 114.554 0.031 0.000 2.787 1095 T HA 0.747 5.097 4.350 -0.000 0.000 0.297 1095 T C -0.645 174.072 174.700 0.027 0.000 1.221 1095 T CA -0.392 61.727 62.100 0.033 0.000 1.006 1095 T CB 1.471 70.354 68.868 0.025 0.000 1.328 1095 T HN 1.166 nan 8.240 nan 0.000 0.509 1096 G N 0.951 109.767 108.800 0.026 0.000 2.417 1096 G HA2 0.677 4.637 3.960 -0.000 0.000 0.320 1096 G HA3 0.677 4.637 3.960 -0.000 0.000 0.320 1096 G C -0.220 174.687 174.900 0.012 0.000 1.204 1096 G CA -0.190 44.920 45.100 0.017 0.000 0.923 1096 G HN 0.940 nan 8.290 nan 0.000 0.466 1097 A N 1.938 124.748 122.820 -0.017 0.000 2.304 1097 A HA 0.639 4.959 4.320 -0.000 0.000 0.271 1097 A C 1.048 178.603 177.584 -0.048 0.000 1.091 1097 A CA -0.498 51.503 52.037 -0.059 0.000 0.812 1097 A CB 0.416 19.352 19.000 -0.107 0.000 1.056 1097 A HN 1.283 nan 8.150 nan 0.000 0.489 1098 I N -2.863 117.655 120.570 -0.086 0.000 4.240 1098 I HA 0.264 4.434 4.170 -0.000 0.000 0.331 1098 I C -0.328 175.738 176.117 -0.084 0.000 1.381 1098 I CA -0.276 60.993 61.300 -0.052 0.000 1.136 1098 I CB 0.266 38.237 38.000 -0.048 0.000 1.137 1098 I HN 0.274 nan 8.210 nan 0.000 0.411 1099 Q N 2.103 121.799 119.800 -0.172 0.000 2.271 1099 Q HA 0.391 4.731 4.340 -0.000 0.000 0.258 1099 Q C -1.934 173.926 176.000 -0.234 0.000 0.936 1099 Q CA -2.031 53.632 55.803 -0.234 0.000 0.909 1099 Q CB 1.924 30.373 28.738 -0.482 0.000 1.253 1099 Q HN -0.008 nan 8.270 nan 0.000 0.440 1100 P HA -0.185 nan 4.420 nan 0.000 0.216 1100 P C 0.721 177.997 177.300 -0.040 0.000 1.150 1100 P CA 1.571 64.645 63.100 -0.044 0.000 0.837 1100 P CB 0.144 31.854 31.700 0.018 0.000 0.786 1101 H N -2.274 116.768 119.070 -0.046 0.000 2.555 1101 H HA 0.157 4.713 4.556 0.000 0.000 0.269 1101 H C 0.464 175.748 175.328 -0.073 0.000 0.988 1101 H CA -0.004 56.020 56.048 -0.040 0.000 1.178 1101 H CB -1.100 28.644 29.762 -0.029 0.000 1.373 1101 H HN 0.083 nan 8.280 nan 0.000 0.588 1102 I N 2.300 122.597 120.570 -0.454 0.000 2.297 1102 I HA 0.138 4.308 4.170 -0.000 0.000 0.291 1102 I C -0.407 175.647 176.117 -0.105 0.000 1.033 1102 I CA -0.292 60.787 61.300 -0.367 0.000 1.253 1102 I CB 0.782 38.446 38.000 -0.559 0.000 1.396 1102 I HN 0.336 nan 8.210 nan 0.000 0.476 1103 N N 4.434 123.150 118.700 0.025 0.000 2.495 1103 N HA 0.350 5.090 4.740 -0.000 0.000 0.280 1103 N C -0.595 174.928 175.510 0.022 0.000 1.168 1103 N CA -0.773 52.293 53.050 0.026 0.000 0.978 1103 N CB 1.494 40.010 38.487 0.048 0.000 1.191 1103 N HN 0.205 nan 8.380 nan 0.000 0.497 1104 V N 1.077 120.994 119.914 0.006 0.000 2.673 1104 V HA 0.183 4.303 4.120 -0.000 0.000 0.303 1104 V C 1.429 177.518 176.094 -0.009 0.000 1.046 1104 V CA 1.575 63.875 62.300 -0.000 0.000 1.126 1104 V CB 0.287 32.107 31.823 -0.004 0.000 0.934 1104 V HN 1.069 nan 8.190 nan 0.000 0.487 1105 G N 3.569 112.358 108.800 -0.017 0.000 2.234 1105 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.235 1105 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.235 1105 G C -0.008 174.872 174.900 -0.034 0.000 0.997 1105 G CA 0.086 45.149 45.100 -0.062 0.000 0.623 1105 G HN 0.676 nan 8.290 nan 0.000 0.514 1106 D N 0.056 120.476 120.400 0.033 0.000 2.360 1106 D HA 0.514 5.154 4.640 -0.000 0.000 0.242 1106 D C 0.525 176.888 176.300 0.104 0.000 1.184 1106 D CA 0.099 54.152 54.000 0.089 0.000 0.930 1106 D CB 1.568 42.489 40.800 0.202 0.000 1.161 1106 D HN 0.246 nan 8.370 nan 0.000 0.447 1107 V N 1.562 121.542 119.914 0.109 0.000 2.555 1107 V HA 0.385 4.505 4.120 -0.000 0.000 0.302 1107 V C -0.115 176.035 176.094 0.093 0.000 1.038 1107 V CA -0.762 61.595 62.300 0.095 0.000 0.887 1107 V CB 1.421 33.295 31.823 0.085 0.000 0.991 1107 V HN 0.266 nan 8.190 nan 0.000 0.434 1108 L N 4.924 126.194 121.223 0.079 0.000 2.333 1108 L HA 0.673 5.013 4.340 -0.000 0.000 0.280 1108 L C -0.782 176.112 176.870 0.040 0.000 1.004 1108 L CA -0.819 54.067 54.840 0.076 0.000 0.820 1108 L CB 1.967 44.060 42.059 0.057 0.000 1.247 1108 L HN 0.316 nan 8.230 nan 0.000 0.416 1109 V N 1.755 121.690 119.914 0.036 0.000 2.384 1109 V HA 0.300 4.420 4.120 -0.000 0.000 0.287 1109 V C 0.164 176.266 176.094 0.014 0.000 1.020 1109 V CA -0.375 61.933 62.300 0.014 0.000 0.850 1109 V CB 1.887 33.710 31.823 0.001 0.000 0.987 1109 V HN 0.758 nan 8.190 nan 0.000 0.436 1110 T N 3.332 117.889 114.554 0.005 0.000 2.749 1110 T HA 0.198 4.548 4.350 -0.000 0.000 0.295 1110 T C 1.326 176.028 174.700 0.004 0.000 0.936 1110 T CA 0.203 62.303 62.100 0.000 0.000 1.060 1110 T CB 1.209 70.071 68.868 -0.010 0.000 0.904 1110 T HN 0.945 nan 8.240 nan 0.000 0.500 1111 T N 0.574 115.133 114.554 0.008 0.000 2.978 1111 T HA 0.483 4.833 4.350 -0.000 0.000 0.262 1111 T C 0.717 175.424 174.700 0.013 0.000 1.063 1111 T CA 0.285 62.396 62.100 0.019 0.000 1.140 1111 T CB 0.169 69.053 68.868 0.028 0.000 0.886 1111 T HN 0.766 nan 8.240 nan 0.000 0.470 1112 A N -0.072 122.746 122.820 -0.004 0.000 2.601 1112 A HA 0.687 5.007 4.320 -0.000 0.000 0.291 1112 A C -1.071 176.491 177.584 -0.036 0.000 1.075 1112 A CA -0.846 51.184 52.037 -0.012 0.000 0.671 1112 A CB 1.266 20.258 19.000 -0.014 0.000 1.277 1112 A HN 0.223 nan 8.150 nan 0.000 0.417 1113 S N -0.487 115.188 115.700 -0.042 0.000 2.542 1113 S HA 0.614 5.084 4.470 -0.000 0.000 0.293 1113 S C -0.537 174.001 174.600 -0.103 0.000 1.089 1113 S CA -0.562 57.590 58.200 -0.080 0.000 0.961 1113 S CB 1.759 64.922 63.200 -0.061 0.000 1.062 1113 S HN 0.906 nan 8.310 nan 0.000 0.483 1114 V N 2.986 122.782 119.914 -0.195 0.000 2.470 1114 V HA 0.205 4.325 4.120 -0.000 0.000 0.276 1114 V C 0.539 176.539 176.094 -0.157 0.000 1.040 1114 V CA -0.108 62.036 62.300 -0.259 0.000 1.008 1114 V CB 0.094 31.544 31.823 -0.622 0.000 0.990 1114 V HN 0.693 nan 8.190 nan 0.000 0.477 1115 R N 5.411 125.874 120.500 -0.061 0.000 2.893 1115 R HA 0.288 4.628 4.340 -0.000 0.000 0.243 1115 R C 0.086 176.416 176.300 0.051 0.000 1.481 1115 R CA -0.081 56.024 56.100 0.008 0.000 1.250 1115 R CB -0.029 30.302 30.300 0.052 0.000 1.213 1115 R HN 0.663 nan 8.270 nan 0.000 0.609 1116 L N 2.169 123.426 121.223 0.057 0.000 2.912 1116 L HA 0.124 4.464 4.340 -0.000 0.000 0.240 1116 L C 0.304 177.258 176.870 0.140 0.000 1.262 1116 L CA -0.250 54.692 54.840 0.169 0.000 1.058 1116 L CB -0.667 41.528 42.059 0.226 0.000 1.383 1116 L HN 0.526 nan 8.230 nan 0.000 0.512 1117 D N -1.367 119.090 120.400 0.094 0.000 2.621 1117 D HA 0.341 4.981 4.640 -0.000 0.000 0.255 1117 D C 0.735 177.081 176.300 0.077 0.000 1.122 1117 D CA -0.299 53.742 54.000 0.069 0.000 1.096 1117 D CB 1.779 42.602 40.800 0.038 0.000 1.282 1117 D HN -0.081 nan 8.370 nan 0.000 0.619 1118 G N -1.422 107.403 108.800 0.042 0.000 2.728 1118 G HA2 0.272 4.232 3.960 -0.000 0.000 0.203 1118 G HA3 0.272 4.232 3.960 -0.000 0.000 0.203 1118 G C 1.231 176.108 174.900 -0.039 0.000 1.073 1118 G CA 0.590 45.714 45.100 0.039 0.000 0.778 1118 G HN 0.614 nan 8.290 nan 0.000 0.553 1119 A N 1.795 124.549 122.820 -0.110 0.000 1.969 1119 A HA 0.019 4.339 4.320 -0.000 0.000 0.218 1119 A C 2.656 180.314 177.584 0.124 0.000 1.169 1119 A CA 2.347 54.277 52.037 -0.178 0.000 0.635 1119 A CB -0.657 18.305 19.000 -0.065 0.000 0.810 1119 A HN 0.748 nan 8.150 nan 0.000 0.445 1120 S N 0.291 116.078 115.700 0.145 0.000 2.400 1120 S HA -0.128 4.342 4.470 -0.000 0.000 0.232 1120 S C 1.692 176.434 174.600 0.237 0.000 1.025 1120 S CA 1.519 59.843 58.200 0.207 0.000 0.993 1120 S CB -0.745 62.526 63.200 0.119 0.000 0.808 1120 S HN 0.459 nan 8.310 nan 0.000 0.478 1121 L N 0.631 121.976 121.223 0.203 0.000 2.465 1121 L HA 0.041 4.381 4.340 -0.000 0.000 0.224 1121 L C 2.191 179.165 176.870 0.172 0.000 1.145 1121 L CA 0.947 55.896 54.840 0.183 0.000 0.834 1121 L CB -0.629 41.539 42.059 0.181 0.000 0.944 1121 L HN 0.499 nan 8.230 nan 0.000 0.451 1122 H N -1.837 117.194 119.070 -0.064 0.000 2.539 1122 H HA 0.050 4.606 4.556 -0.000 0.000 0.267 1122 H C 1.101 176.055 175.328 -0.623 0.000 0.982 1122 H CA 0.415 56.274 56.048 -0.314 0.000 1.146 1122 H CB 0.486 30.016 29.762 -0.386 0.000 1.382 1122 H HN 0.339 nan 8.280 nan 0.000 0.577 1123 F N -0.448 119.522 119.950 0.033 0.000 2.784 1123 F HA 0.434 4.961 4.527 -0.000 0.000 0.316 1123 F C 0.720 176.428 175.800 -0.154 0.000 1.026 1123 F CA -0.038 57.922 58.000 -0.067 0.000 1.188 1123 F CB 1.162 40.107 39.000 -0.091 0.000 0.999 1123 F HN -0.034 nan 8.300 nan 0.000 0.605 1124 A N 0.523 123.357 122.820 0.023 0.000 2.594 1124 A HA 0.603 4.923 4.320 -0.000 0.000 0.296 1124 A C -2.859 174.747 177.584 0.037 0.000 1.061 1124 A CA -1.330 50.657 52.037 -0.082 0.000 0.689 1124 A CB 0.676 19.437 19.000 -0.398 0.000 1.280 1124 A HN -0.169 nan 8.150 nan 0.000 0.406 1125 P HA 0.126 nan 4.420 nan 0.000 0.272 1125 P C 0.840 178.221 177.300 0.136 0.000 1.230 1125 P CA -0.205 62.947 63.100 0.087 0.000 0.788 1125 P CB 0.519 32.265 31.700 0.076 0.000 0.949 1126 M N 1.850 121.517 119.600 0.113 0.000 2.255 1126 M HA -0.217 4.263 4.480 -0.000 0.000 0.259 1126 M C 1.422 177.797 176.300 0.125 0.000 1.071 1126 M CA 1.964 57.334 55.300 0.117 0.000 1.074 1126 M CB -1.251 31.403 32.600 0.090 0.000 1.384 1126 M HN 0.329 nan 8.290 nan 0.000 0.415 1127 E N -1.029 119.243 120.200 0.121 0.000 2.204 1127 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 1127 E C 0.274 176.941 176.600 0.112 0.000 0.990 1127 E CA 0.518 56.977 56.400 0.098 0.000 0.821 1127 E CB -0.446 29.304 29.700 0.084 0.000 0.750 1127 E HN 0.492 nan 8.360 nan 0.000 0.477 1128 F N 2.546 122.516 119.950 0.034 0.000 2.495 1128 F HA 0.157 4.684 4.527 0.000 0.000 0.365 1128 F C -1.960 173.857 175.800 0.029 0.000 1.090 1128 F CA -2.819 55.201 58.000 0.033 0.000 1.235 1128 F CB 0.554 39.580 39.000 0.043 0.000 1.119 1128 F HN -0.120 nan 8.300 nan 0.000 0.562 1129 P HA 0.158 nan 4.420 nan 0.000 0.281 1129 P C -1.305 176.038 177.300 0.072 0.000 1.252 1129 P CA -0.398 62.627 63.100 -0.126 0.000 0.778 1129 P CB 1.264 32.819 31.700 -0.243 0.000 0.895 1130 A N 4.115 126.993 122.820 0.097 0.000 3.091 1130 A HA 0.284 4.604 4.320 -0.000 0.000 0.264 1130 A C 0.242 177.859 177.584 0.054 0.000 1.673 1130 A CA -0.428 51.675 52.037 0.111 0.000 1.362 1130 A CB -0.819 18.219 19.000 0.063 0.000 1.137 1130 A HN 0.475 nan 8.150 nan 0.000 0.617 1131 V N 1.641 121.590 119.914 0.058 0.000 2.539 1131 V HA 0.714 4.834 4.120 -0.000 0.000 0.292 1131 V C 0.600 176.726 176.094 0.054 0.000 1.045 1131 V CA -0.201 62.119 62.300 0.032 0.000 0.945 1131 V CB 1.428 33.248 31.823 -0.005 0.000 0.993 1131 V HN 0.885 nan 8.190 nan 0.000 0.464 1132 A N 4.179 127.026 122.820 0.045 0.000 2.322 1132 A HA 0.434 4.754 4.320 -0.000 0.000 0.269 1132 A C 0.004 177.632 177.584 0.073 0.000 1.094 1132 A CA -0.260 51.807 52.037 0.050 0.000 0.807 1132 A CB 0.269 19.288 19.000 0.031 0.000 1.047 1132 A HN 1.048 nan 8.150 nan 0.000 0.487 1133 D N 0.442 120.888 120.400 0.076 0.000 2.424 1133 D HA 0.093 4.733 4.640 -0.000 0.000 0.244 1133 D C 0.699 177.065 176.300 0.111 0.000 1.134 1133 D CA -0.077 53.984 54.000 0.102 0.000 0.881 1133 D CB 0.170 41.022 40.800 0.087 0.000 1.191 1133 D HN 0.386 nan 8.370 nan 0.000 0.445 1134 F N 4.122 124.082 119.950 0.017 0.000 2.095 1134 F HA -0.140 4.387 4.527 0.000 0.000 0.298 1134 F C 2.060 177.866 175.800 0.010 0.000 1.104 1134 F CA 1.868 59.875 58.000 0.011 0.000 1.232 1134 F CB -0.524 38.480 39.000 0.008 0.000 0.987 1134 F HN 0.506 nan 8.300 nan 0.000 0.475 1135 A N -0.495 122.291 122.820 -0.057 0.000 1.908 1135 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 1135 A C 2.378 179.859 177.584 -0.171 0.000 1.181 1135 A CA 1.871 53.820 52.037 -0.147 0.000 0.627 1135 A CB -1.677 17.328 19.000 0.009 0.000 0.818 1135 A HN 0.580 nan 8.150 nan 0.000 0.445 1136 C N -1.165 118.081 119.300 -0.089 0.000 2.429 1136 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 1136 C C 3.041 177.967 174.990 -0.106 0.000 1.262 1136 C CA 1.510 60.486 59.018 -0.069 0.000 1.733 1136 C CB -1.528 26.204 27.740 -0.013 0.000 2.010 1136 C HN 0.651 nan 8.230 nan 0.000 0.483 1137 T N 0.523 114.995 114.554 -0.136 0.000 2.746 1137 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 1137 T C 1.809 176.385 174.700 -0.207 0.000 1.039 1137 T CA 2.091 64.109 62.100 -0.138 0.000 1.142 1137 T CB -0.503 68.302 68.868 -0.105 0.000 0.866 1137 T HN 0.586 nan 8.240 nan 0.000 0.444 1138 T N 2.025 116.354 114.554 -0.375 0.000 2.746 1138 T HA -0.044 4.306 4.350 -0.000 0.000 0.267 1138 T C 2.403 176.981 174.700 -0.203 0.000 1.039 1138 T CA 1.196 63.072 62.100 -0.373 0.000 1.142 1138 T CB -0.538 67.976 68.868 -0.591 0.000 0.866 1138 T HN 0.438 nan 8.240 nan 0.000 0.444 1139 A N 1.030 123.749 122.820 -0.170 0.000 1.933 1139 A HA 0.025 4.345 4.320 -0.000 0.000 0.218 1139 A C 2.298 179.831 177.584 -0.086 0.000 1.175 1139 A CA 1.166 53.139 52.037 -0.107 0.000 0.628 1139 A CB -0.772 18.177 19.000 -0.085 0.000 0.814 1139 A HN 0.472 nan 8.150 nan 0.000 0.444 1140 L N -0.724 120.448 121.223 -0.084 0.000 2.027 1140 L HA -0.137 4.203 4.340 -0.000 0.000 0.206 1140 L C 2.539 179.371 176.870 -0.064 0.000 1.074 1140 L CA 1.013 55.815 54.840 -0.064 0.000 0.745 1140 L CB -0.568 41.461 42.059 -0.051 0.000 0.898 1140 L HN 0.237 nan 8.230 nan 0.000 0.433 1141 V N -0.116 119.754 119.914 -0.073 0.000 2.295 1141 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 1141 V C 2.354 178.412 176.094 -0.060 0.000 1.049 1141 V CA 1.849 64.112 62.300 -0.062 0.000 1.024 1141 V CB -0.490 31.294 31.823 -0.065 0.000 0.648 1141 V HN 0.449 nan 8.190 nan 0.000 0.447 1142 E N 0.146 120.305 120.200 -0.069 0.000 2.106 1142 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 1142 E C 2.306 178.873 176.600 -0.056 0.000 0.984 1142 E CA 1.200 57.566 56.400 -0.058 0.000 0.806 1142 E CB -0.311 29.352 29.700 -0.060 0.000 0.750 1142 E HN 0.604 nan 8.360 nan 0.000 0.458 1143 A N 1.403 124.187 122.820 -0.061 0.000 1.930 1143 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 1143 A C 2.376 179.916 177.584 -0.074 0.000 1.175 1143 A CA 1.482 53.481 52.037 -0.064 0.000 0.627 1143 A CB -0.522 18.440 19.000 -0.064 0.000 0.815 1143 A HN 0.286 nan 8.150 nan 0.000 0.443 1144 A N -0.154 122.624 122.820 -0.071 0.000 1.972 1144 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 1144 A C 2.116 179.659 177.584 -0.068 0.000 1.169 1144 A CA 1.969 53.960 52.037 -0.077 0.000 0.635 1144 A CB -0.402 18.564 19.000 -0.055 0.000 0.810 1144 A HN 0.566 nan 8.150 nan 0.000 0.446 1145 K N -0.333 120.035 120.400 -0.054 0.000 2.103 1145 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 1145 K C 2.087 178.662 176.600 -0.042 0.000 1.052 1145 K CA 1.375 57.636 56.287 -0.042 0.000 0.945 1145 K CB -0.134 32.345 32.500 -0.036 0.000 0.722 1145 K HN 0.408 nan 8.250 nan 0.000 0.443 1146 S N 0.902 116.572 115.700 -0.050 0.000 2.368 1146 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 1146 S C 1.761 176.327 174.600 -0.056 0.000 1.029 1146 S CA 1.111 59.282 58.200 -0.047 0.000 0.988 1146 S CB -0.135 63.036 63.200 -0.048 0.000 0.838 1146 S HN 0.203 nan 8.310 nan 0.000 0.462 1147 I N 0.748 121.268 120.570 -0.084 0.000 2.500 1147 I HA 0.104 4.274 4.170 -0.000 0.000 0.252 1147 I C 1.567 177.633 176.117 -0.086 0.000 1.142 1147 I CA 0.783 62.013 61.300 -0.117 0.000 1.451 1147 I CB -0.718 37.148 38.000 -0.223 0.000 1.093 1147 I HN 0.411 nan 8.210 nan 0.000 0.430 1148 G N 0.728 109.492 108.800 -0.060 0.000 2.414 1148 G HA2 0.046 4.006 3.960 -0.000 0.000 0.256 1148 G HA3 0.046 4.006 3.960 -0.000 0.000 0.256 1148 G C 0.134 175.065 174.900 0.051 0.000 1.128 1148 G CA -0.053 45.043 45.100 -0.008 0.000 0.944 1148 G HN 0.648 nan 8.290 nan 0.000 0.500 1149 A N -0.414 122.434 122.820 0.047 0.000 2.288 1149 A HA 0.931 5.251 4.320 -0.000 0.000 0.328 1149 A C 0.582 178.198 177.584 0.054 0.000 1.123 1149 A CA 0.082 52.222 52.037 0.172 0.000 0.861 1149 A CB 1.058 20.184 19.000 0.210 0.000 1.272 1149 A HN 0.835 nan 8.150 nan 0.000 0.490 1150 T N 2.277 116.854 114.554 0.039 0.000 2.747 1150 T HA 0.448 4.798 4.350 -0.000 0.000 0.301 1150 T C -0.158 174.454 174.700 -0.147 0.000 0.952 1150 T CA 0.282 62.345 62.100 -0.062 0.000 0.983 1150 T CB -0.146 68.698 68.868 -0.039 0.000 0.930 1150 T HN 0.594 nan 8.240 nan 0.000 0.494 1151 T N 4.369 118.798 114.554 -0.208 0.000 2.859 1151 T HA 0.411 4.761 4.350 -0.000 0.000 0.281 1151 T C -0.417 174.055 174.700 -0.380 0.000 1.005 1151 T CA -0.773 61.203 62.100 -0.207 0.000 1.025 1151 T CB 0.846 69.662 68.868 -0.086 0.000 0.977 1151 T HN 0.493 nan 8.240 nan 0.000 0.458 1152 H N 0.843 119.936 119.070 0.038 0.000 2.529 1152 H HA 0.522 5.078 4.556 -0.000 0.000 0.348 1152 H C -1.056 174.289 175.328 0.028 0.000 1.079 1152 H CA -0.527 55.550 56.048 0.048 0.000 1.198 1152 H CB 1.809 31.606 29.762 0.058 0.000 1.521 1152 H HN 0.270 nan 8.280 nan 0.000 0.514 1153 V N 2.718 122.710 119.914 0.131 0.000 2.378 1153 V HA 0.689 4.809 4.120 -0.000 0.000 0.288 1153 V C 0.510 176.645 176.094 0.070 0.000 1.016 1153 V CA -0.262 62.082 62.300 0.074 0.000 0.840 1153 V CB 1.266 33.115 31.823 0.043 0.000 0.994 1153 V HN 1.053 nan 8.190 nan 0.000 0.431 1154 G N 3.283 112.112 108.800 0.048 0.000 2.450 1154 G HA2 0.477 4.437 3.960 -0.000 0.000 0.273 1154 G HA3 0.477 4.437 3.960 -0.000 0.000 0.273 1154 G C -1.319 173.581 174.900 0.000 0.000 1.221 1154 G CA -0.449 44.668 45.100 0.029 0.000 0.900 1154 G HN 0.428 nan 8.290 nan 0.000 0.483 1155 V N 0.683 120.586 119.914 -0.019 0.000 2.686 1155 V HA 0.622 4.742 4.120 -0.000 0.000 0.295 1155 V C 0.263 176.300 176.094 -0.095 0.000 1.057 1155 V CA 0.010 62.277 62.300 -0.055 0.000 1.012 1155 V CB 1.363 33.149 31.823 -0.062 0.000 1.006 1155 V HN 0.744 nan 8.190 nan 0.000 0.477 1156 T N 3.177 117.659 114.554 -0.119 0.000 2.841 1156 T HA 0.635 4.985 4.350 -0.000 0.000 0.283 1156 T C -0.169 174.395 174.700 -0.226 0.000 1.000 1156 T CA -0.297 61.711 62.100 -0.153 0.000 0.977 1156 T CB 1.645 70.458 68.868 -0.091 0.000 0.979 1156 T HN 0.912 nan 8.240 nan 0.000 0.446 1157 A N 2.272 124.898 122.820 -0.325 0.000 2.279 1157 A HA 0.595 4.915 4.320 -0.000 0.000 0.306 1157 A C 0.439 177.944 177.584 -0.131 0.000 1.300 1157 A CA -0.418 51.381 52.037 -0.397 0.000 0.925 1157 A CB 0.252 18.819 19.000 -0.722 0.000 1.152 1157 A HN 0.629 nan 8.150 nan 0.000 0.544 1158 S N 2.359 117.999 115.700 -0.100 0.000 2.423 1158 S HA 0.457 4.927 4.470 -0.000 0.000 0.317 1158 S C 0.163 174.766 174.600 0.005 0.000 1.065 1158 S CA -0.292 57.893 58.200 -0.025 0.000 1.111 1158 S CB 0.128 63.310 63.200 -0.031 0.000 0.968 1158 S HN 0.895 nan 8.310 nan 0.000 0.474 1159 S N 3.160 118.871 115.700 0.019 0.000 2.565 1159 S HA 0.338 4.808 4.470 -0.000 0.000 0.290 1159 S C 0.540 175.119 174.600 -0.034 0.000 1.150 1159 S CA -0.609 57.579 58.200 -0.020 0.000 1.058 1159 S CB 1.118 64.247 63.200 -0.119 0.000 1.032 1159 S HN 0.715 nan 8.310 nan 0.000 0.510 1160 D N 1.582 121.966 120.400 -0.027 0.000 2.363 1160 D HA 0.123 4.763 4.640 -0.000 0.000 0.220 1160 D C 0.600 176.885 176.300 -0.026 0.000 0.994 1160 D CA 0.746 54.740 54.000 -0.010 0.000 0.890 1160 D CB 0.228 41.041 40.800 0.022 0.000 0.906 1160 D HN 0.704 nan 8.370 nan 0.000 0.530 1161 T N -3.765 110.738 114.554 -0.084 0.000 2.906 1161 T HA 0.282 4.632 4.350 -0.000 0.000 0.295 1161 T C 0.418 175.051 174.700 -0.112 0.000 1.061 1161 T CA -0.881 61.182 62.100 -0.061 0.000 1.000 1161 T CB 1.239 70.059 68.868 -0.081 0.000 1.103 1161 T HN -0.110 nan 8.240 nan 0.000 0.486 1162 F N 0.319 120.134 119.950 -0.225 0.000 2.473 1162 F HA 0.225 4.752 4.527 0.000 0.000 0.294 1162 F C 0.836 176.282 175.800 -0.590 0.000 1.103 1162 F CA 0.575 58.321 58.000 -0.423 0.000 1.442 1162 F CB -0.030 38.665 39.000 -0.508 0.000 1.097 1162 F HN 0.685 nan 8.300 nan 0.000 0.547 1163 Y N 0.844 121.096 120.300 -0.079 0.000 2.344 1163 Y HA 0.165 4.715 4.550 -0.000 0.000 0.261 1163 Y C -0.416 175.300 175.900 -0.306 0.000 1.080 1163 Y CA 0.435 58.434 58.100 -0.169 0.000 1.151 1163 Y CB -1.926 36.526 38.460 -0.014 0.000 1.059 1163 Y HN -0.234 nan 8.280 nan 0.000 0.490 1164 P HA -0.115 nan 4.420 nan 0.000 0.217 1164 P C 1.460 178.468 177.300 -0.486 0.000 1.150 1164 P CA 2.212 65.173 63.100 -0.231 0.000 0.832 1164 P CB -0.197 31.437 31.700 -0.109 0.000 0.787 1165 G N -0.118 108.268 108.800 -0.691 0.000 2.509 1165 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 1165 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 1165 G C 1.372 175.811 174.900 -0.769 0.000 1.124 1165 G CA 0.273 44.646 45.100 -1.212 0.000 0.776 1165 G HN 0.383 nan 8.290 nan 0.000 0.547 1166 Q N -0.520 118.837 119.800 -0.738 0.000 2.175 1166 Q HA 0.202 4.542 4.340 -0.000 0.000 0.225 1166 Q C -0.076 175.548 176.000 -0.628 0.000 0.837 1166 Q CA -0.299 54.815 55.803 -1.149 0.000 1.032 1166 Q CB 0.461 28.423 28.738 -1.295 0.000 1.137 1166 Q HN 0.605 nan 8.270 nan 0.000 0.483 1167 E N 1.766 121.745 120.200 -0.369 0.000 2.183 1167 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 1167 E C -0.977 175.426 176.600 -0.327 0.000 1.364 1167 E CA 0.197 56.435 56.400 -0.270 0.000 0.700 1167 E CB -0.278 29.410 29.700 -0.021 0.000 1.106 1167 E HN 0.310 nan 8.360 nan 0.000 0.347 1168 R N 0.538 120.829 120.500 -0.347 0.000 2.312 1168 R HA 0.219 4.559 4.340 -0.000 0.000 0.311 1168 R C 0.113 176.278 176.300 -0.226 0.000 1.004 1168 R CA -0.298 55.696 56.100 -0.177 0.000 0.902 1168 R CB 0.579 30.837 30.300 -0.070 0.000 1.073 1168 R HN 0.249 nan 8.270 nan 0.000 0.457 1169 Y N -0.523 119.805 120.300 0.046 0.000 2.449 1169 Y HA 0.012 4.562 4.550 -0.000 0.000 0.254 1169 Y C 0.906 176.829 175.900 0.039 0.000 1.140 1169 Y CA -0.142 57.981 58.100 0.038 0.000 1.272 1169 Y CB 0.489 38.962 38.460 0.021 0.000 1.114 1169 Y HN 0.499 nan 8.280 nan 0.000 0.525 1170 D N 1.778 122.288 120.400 0.184 0.000 2.671 1170 D HA 0.042 4.682 4.640 -0.000 0.000 0.228 1170 D C 0.125 176.480 176.300 0.092 0.000 1.102 1170 D CA 0.291 54.372 54.000 0.135 0.000 1.044 1170 D CB -0.300 40.586 40.800 0.144 0.000 1.113 1170 D HN 0.284 nan 8.370 nan 0.000 0.480 1171 T N -2.368 112.210 114.554 0.039 0.000 2.831 1171 T HA 0.187 4.537 4.350 -0.000 0.000 0.287 1171 T C 1.007 175.697 174.700 -0.017 0.000 1.070 1171 T CA -0.847 61.223 62.100 -0.051 0.000 1.010 1171 T CB 0.543 69.356 68.868 -0.093 0.000 1.264 1171 T HN 0.110 nan 8.240 nan 0.000 0.532 1172 Y N 1.442 121.669 120.300 -0.121 0.000 2.097 1172 Y HA -0.133 4.417 4.550 -0.000 0.000 0.282 1172 Y C 2.755 178.633 175.900 -0.037 0.000 1.152 1172 Y CA 2.764 60.819 58.100 -0.075 0.000 1.136 1172 Y CB -0.358 38.048 38.460 -0.089 0.000 0.975 1172 Y HN 0.739 nan 8.280 nan 0.000 0.498 1173 S N -1.027 114.591 115.700 -0.138 0.000 2.446 1173 S HA 0.150 4.620 4.470 -0.000 0.000 0.225 1173 S C 1.857 176.400 174.600 -0.095 0.000 1.016 1173 S CA 0.564 58.658 58.200 -0.176 0.000 0.943 1173 S CB -0.470 62.736 63.200 0.009 0.000 0.786 1173 S HN 0.993 nan 8.310 nan 0.000 0.508 1174 G N 2.200 110.983 108.800 -0.028 0.000 2.166 1174 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.260 1174 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.260 1174 G C 0.047 175.039 174.900 0.153 0.000 0.986 1174 G CA 0.553 45.688 45.100 0.059 0.000 0.683 1174 G HN 1.019 nan 8.290 nan 0.000 0.527 1175 R N -1.449 119.107 120.500 0.094 0.000 2.832 1175 R HA 0.814 5.154 4.340 -0.000 0.000 0.271 1175 R C -1.201 175.127 176.300 0.046 0.000 0.996 1175 R CA -1.009 55.168 56.100 0.129 0.000 0.977 1175 R CB 2.241 32.592 30.300 0.085 0.000 1.168 1175 R HN 0.240 nan 8.270 nan 0.000 0.482 1176 V N 2.734 122.691 119.914 0.071 0.000 2.483 1176 V HA 0.196 4.316 4.120 -0.000 0.000 0.297 1176 V C -0.040 176.114 176.094 0.100 0.000 1.027 1176 V CA -0.985 61.312 62.300 -0.004 0.000 0.855 1176 V CB 1.721 33.429 31.823 -0.191 0.000 0.995 1176 V HN 0.688 nan 8.190 nan 0.000 0.424 1177 V N 6.385 126.371 119.914 0.121 0.000 2.928 1177 V HA 0.021 4.141 4.120 -0.000 0.000 0.307 1177 V C 1.923 178.079 176.094 0.104 0.000 1.105 1177 V CA 0.902 63.274 62.300 0.120 0.000 1.223 1177 V CB 0.778 32.687 31.823 0.143 0.000 0.930 1177 V HN 0.987 nan 8.190 nan 0.000 0.499 1178 R N 3.879 124.412 120.500 0.055 0.000 2.190 1178 R HA -0.251 4.089 4.340 -0.000 0.000 0.255 1178 R C 2.309 178.586 176.300 -0.039 0.000 1.143 1178 R CA 2.682 58.792 56.100 0.016 0.000 0.965 1178 R CB -0.345 29.955 30.300 -0.000 0.000 0.889 1178 R HN 0.830 nan 8.270 nan 0.000 0.448 1179 R N -0.440 119.992 120.500 -0.112 0.000 2.091 1179 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 1179 R C 1.568 177.612 176.300 -0.426 0.000 1.136 1179 R CA 1.907 57.812 56.100 -0.325 0.000 0.959 1179 R CB -0.198 29.780 30.300 -0.537 0.000 0.856 1179 R HN 0.318 nan 8.270 nan 0.000 0.437 1180 F N 0.356 120.324 119.950 0.030 0.000 2.727 1180 F HA 0.246 4.773 4.527 -0.000 0.000 0.302 1180 F C 0.723 176.526 175.800 0.004 0.000 1.097 1180 F CA -0.196 57.820 58.000 0.027 0.000 1.330 1180 F CB 0.298 39.318 39.000 0.033 0.000 1.084 1180 F HN -0.290 nan 8.300 nan 0.000 0.578 1181 K N 0.828 121.306 120.400 0.129 0.000 2.412 1181 K HA 0.229 4.549 4.320 -0.000 0.000 0.284 1181 K C 1.141 177.785 176.600 0.074 0.000 1.046 1181 K CA 0.773 57.140 56.287 0.135 0.000 0.999 1181 K CB 0.189 32.752 32.500 0.106 0.000 0.941 1181 K HN 0.382 nan 8.250 nan 0.000 0.474 1182 G N 2.371 111.235 108.800 0.106 0.000 2.153 1182 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.252 1182 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.252 1182 G C 0.778 175.640 174.900 -0.062 0.000 0.994 1182 G CA 0.903 46.022 45.100 0.031 0.000 0.698 1182 G HN 0.718 nan 8.290 nan 0.000 0.521 1183 S N -0.824 114.842 115.700 -0.058 0.000 2.395 1183 S HA 0.045 4.515 4.470 -0.000 0.000 0.225 1183 S C 2.268 176.661 174.600 -0.346 0.000 1.027 1183 S CA 1.496 59.519 58.200 -0.295 0.000 0.965 1183 S CB -0.292 62.874 63.200 -0.057 0.000 0.812 1183 S HN 0.746 nan 8.310 nan 0.000 0.482 1184 M N 1.707 121.348 119.600 0.070 0.000 2.149 1184 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 1184 M C 2.308 178.650 176.300 0.070 0.000 1.064 1184 M CA 2.100 57.540 55.300 0.234 0.000 1.102 1184 M CB -0.278 32.515 32.600 0.322 0.000 1.369 1184 M HN 0.520 nan 8.290 nan 0.000 0.408 1185 E N 0.021 120.224 120.200 0.004 0.000 2.106 1185 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 1185 E C 1.650 178.211 176.600 -0.066 0.000 0.984 1185 E CA 1.564 57.956 56.400 -0.013 0.000 0.806 1185 E CB -0.022 29.669 29.700 -0.014 0.000 0.750 1185 E HN 0.679 nan 8.360 nan 0.000 0.458 1186 E N -0.334 119.747 120.200 -0.198 0.000 2.072 1186 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 1186 E C 1.817 178.335 176.600 -0.136 0.000 0.985 1186 E CA 1.292 57.532 56.400 -0.267 0.000 0.801 1186 E CB -0.207 29.173 29.700 -0.533 0.000 0.750 1186 E HN 0.471 nan 8.360 nan 0.000 0.452 1187 W N 1.459 122.760 121.300 0.002 0.000 2.388 1187 W HA -0.151 4.509 4.660 -0.000 0.000 0.294 1187 W C 2.478 178.959 176.519 -0.063 0.000 1.212 1187 W CA 0.173 57.489 57.345 -0.048 0.000 1.271 1187 W CB -0.086 29.300 29.460 -0.122 0.000 1.126 1187 W HN 0.095 nan 8.180 nan 0.000 0.535 1188 Q N 0.459 120.347 119.800 0.147 0.000 2.061 1188 Q HA -0.204 4.136 4.340 -0.000 0.000 0.204 1188 Q C 2.493 178.531 176.000 0.063 0.000 0.984 1188 Q CA 1.846 57.691 55.803 0.071 0.000 0.846 1188 Q CB -0.670 28.094 28.738 0.044 0.000 0.902 1188 Q HN 0.312 nan 8.270 nan 0.000 0.421 1189 A N 0.433 123.283 122.820 0.051 0.000 2.070 1189 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 1189 A C 1.831 179.450 177.584 0.058 0.000 1.159 1189 A CA 1.165 53.226 52.037 0.040 0.000 0.656 1189 A CB -0.345 18.664 19.000 0.015 0.000 0.800 1189 A HN 0.314 nan 8.150 nan 0.000 0.453 1190 M N -1.367 118.290 119.600 0.096 0.000 2.561 1190 M HA 0.176 4.656 4.480 -0.000 0.000 0.238 1190 M C 1.313 177.666 176.300 0.087 0.000 1.131 1190 M CA 0.736 56.102 55.300 0.111 0.000 1.046 1190 M CB 0.281 32.998 32.600 0.195 0.000 1.532 1190 M HN 0.603 nan 8.290 nan 0.000 0.497 1191 G N 0.606 109.450 108.800 0.074 0.000 2.159 1191 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.256 1191 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.256 1191 G C 0.091 175.005 174.900 0.023 0.000 0.977 1191 G CA -0.148 44.985 45.100 0.054 0.000 0.652 1191 G HN 0.312 nan 8.290 nan 0.000 0.531 1192 V N 1.821 121.744 119.914 0.015 0.000 2.599 1192 V HA 0.158 4.278 4.120 -0.000 0.000 0.300 1192 V C 1.899 177.932 176.094 -0.102 0.000 1.034 1192 V CA 1.193 63.453 62.300 -0.066 0.000 1.115 1192 V CB 1.123 32.876 31.823 -0.116 0.000 0.934 1192 V HN 0.404 nan 8.190 nan 0.000 0.485 1193 M N 3.127 122.655 119.600 -0.120 0.000 2.193 1193 M HA 0.071 4.551 4.480 -0.000 0.000 0.265 1193 M C 0.793 176.994 176.300 -0.165 0.000 1.071 1193 M CA 1.204 56.421 55.300 -0.138 0.000 1.140 1193 M CB -0.068 32.475 32.600 -0.095 0.000 1.369 1193 M HN 0.971 nan 8.290 nan 0.000 0.423 1194 N N -1.884 116.704 118.700 -0.186 0.000 3.364 1194 N HA 0.200 4.940 4.740 -0.000 0.000 0.294 1194 N C -1.861 173.502 175.510 -0.244 0.000 1.562 1194 N CA -0.657 52.291 53.050 -0.169 0.000 0.862 1194 N CB 1.302 39.745 38.487 -0.073 0.000 1.691 1194 N HN -0.075 nan 8.380 nan 0.000 0.572 1195 Y N -0.582 119.664 120.300 -0.090 0.000 2.446 1195 Y HA 0.503 5.053 4.550 0.000 0.000 0.345 1195 Y C -0.083 175.758 175.900 -0.099 0.000 0.984 1195 Y CA -0.245 57.786 58.100 -0.115 0.000 1.058 1195 Y CB 1.829 40.203 38.460 -0.144 0.000 1.220 1195 Y HN 0.816 nan 8.280 nan 0.000 0.455 1196 E N 0.034 120.293 120.200 0.098 0.000 2.435 1196 E HA 0.532 4.882 4.350 -0.000 0.000 0.272 1196 E C -1.199 175.418 176.600 0.028 0.000 1.031 1196 E CA -0.775 55.652 56.400 0.045 0.000 0.872 1196 E CB 1.244 30.959 29.700 0.025 0.000 1.588 1196 E HN 0.460 nan 8.360 nan 0.000 0.460 1197 M N -0.420 119.193 119.600 0.021 0.000 2.414 1197 M HA 0.346 4.826 4.480 -0.000 0.000 0.357 1197 M C -0.227 176.076 176.300 0.005 0.000 1.059 1197 M CA 0.147 55.454 55.300 0.011 0.000 0.959 1197 M CB 0.705 33.317 32.600 0.020 0.000 1.522 1197 M HN 0.504 nan 8.290 nan 0.000 0.551 1198 E N -0.675 119.526 120.200 0.002 0.000 2.536 1198 E HA 0.074 4.424 4.350 -0.000 0.000 0.220 1198 E C 1.809 178.399 176.600 -0.018 0.000 0.876 1198 E CA 0.576 56.972 56.400 -0.006 0.000 1.190 1198 E CB 0.328 30.027 29.700 -0.002 0.000 1.191 1198 E HN 0.312 nan 8.360 nan 0.000 0.557 1199 S N 0.937 116.628 115.700 -0.015 0.000 2.382 1199 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 1199 S C 2.230 176.816 174.600 -0.024 0.000 1.027 1199 S CA 1.031 59.218 58.200 -0.021 0.000 0.991 1199 S CB -0.350 62.839 63.200 -0.019 0.000 0.823 1199 S HN 0.233 nan 8.310 nan 0.000 0.469 1200 A N 1.880 124.690 122.820 -0.018 0.000 1.883 1200 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 1200 A C 2.472 180.052 177.584 -0.006 0.000 1.186 1200 A CA 2.296 54.330 52.037 -0.005 0.000 0.624 1200 A CB -1.784 17.218 19.000 0.004 0.000 0.822 1200 A HN 0.578 nan 8.150 nan 0.000 0.444 1201 T N -0.016 114.527 114.554 -0.019 0.000 2.674 1201 T HA -0.141 4.209 4.350 -0.000 0.000 0.265 1201 T C 1.886 176.504 174.700 -0.137 0.000 1.039 1201 T CA 1.565 63.638 62.100 -0.046 0.000 1.150 1201 T CB -0.471 68.378 68.868 -0.032 0.000 0.864 1201 T HN 0.352 nan 8.240 nan 0.000 0.427 1202 L N 1.015 122.162 121.223 -0.127 0.000 2.012 1202 L HA -0.033 4.307 4.340 -0.000 0.000 0.210 1202 L C 2.182 178.958 176.870 -0.157 0.000 1.073 1202 L CA 1.709 56.443 54.840 -0.176 0.000 0.748 1202 L CB -0.693 41.297 42.059 -0.114 0.000 0.891 1202 L HN 0.260 nan 8.230 nan 0.000 0.431 1203 L N -1.444 119.734 121.223 -0.075 0.000 2.056 1203 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 1203 L C 2.355 179.222 176.870 -0.005 0.000 1.078 1203 L CA 1.635 56.460 54.840 -0.025 0.000 0.749 1203 L CB -1.178 40.888 42.059 0.011 0.000 0.901 1203 L HN 0.289 nan 8.230 nan 0.000 0.433 1204 T N 0.728 115.277 114.554 -0.008 0.000 2.737 1204 T HA -0.197 4.153 4.350 -0.000 0.000 0.265 1204 T C 1.859 176.472 174.700 -0.145 0.000 1.038 1204 T CA 1.833 63.947 62.100 0.024 0.000 1.144 1204 T CB -0.230 68.675 68.868 0.062 0.000 0.866 1204 T HN 0.435 nan 8.240 nan 0.000 0.434 1205 M N 0.080 119.467 119.600 -0.355 0.000 2.296 1205 M HA 0.021 4.501 4.480 -0.000 0.000 0.265 1205 M C 2.087 178.132 176.300 -0.425 0.000 1.064 1205 M CA 1.361 56.233 55.300 -0.714 0.000 1.109 1205 M CB -0.980 30.746 32.600 -1.457 0.000 1.396 1205 M HN 0.180 nan 8.290 nan 0.000 0.430 1206 C N 1.200 120.337 119.300 -0.272 0.000 2.522 1206 C HA 0.266 4.726 4.460 -0.000 0.000 0.280 1206 C C 3.238 178.213 174.990 -0.025 0.000 1.303 1206 C CA 0.787 59.718 59.018 -0.145 0.000 1.709 1206 C CB -0.934 26.744 27.740 -0.103 0.000 2.071 1206 C HN 0.746 nan 8.230 nan 0.000 0.492 1207 A N 1.099 123.941 122.820 0.036 0.000 2.070 1207 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 1207 A C 2.081 179.769 177.584 0.173 0.000 1.159 1207 A CA 2.024 54.159 52.037 0.163 0.000 0.656 1207 A CB -0.542 18.638 19.000 0.300 0.000 0.800 1207 A HN 0.705 nan 8.150 nan 0.000 0.453 1208 S N -1.920 113.755 115.700 -0.041 0.000 2.557 1208 S HA 0.221 4.691 4.470 -0.000 0.000 0.223 1208 S C 0.712 175.270 174.600 -0.070 0.000 0.969 1208 S CA 0.044 58.127 58.200 -0.195 0.000 0.927 1208 S CB 0.071 62.935 63.200 -0.560 0.000 0.806 1208 S HN 0.619 nan 8.310 nan 0.000 0.489 1209 Q N 0.301 120.087 119.800 -0.023 0.000 2.055 1209 Q HA 0.337 4.677 4.340 -0.000 0.000 0.226 1209 Q C 0.589 176.609 176.000 0.032 0.000 0.805 1209 Q CA 0.007 55.813 55.803 0.006 0.000 1.072 1209 Q CB 1.047 29.780 28.738 -0.007 0.000 1.219 1209 Q HN 0.603 nan 8.270 nan 0.000 0.451 1210 G N 1.481 110.311 108.800 0.049 0.000 2.176 1210 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 1210 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 1210 G C -0.125 174.820 174.900 0.076 0.000 1.024 1210 G CA 0.267 45.405 45.100 0.063 0.000 0.755 1210 G HN 0.265 nan 8.290 nan 0.000 0.507 1211 L N -0.722 120.550 121.223 0.082 0.000 2.330 1211 L HA 0.675 5.014 4.340 -0.000 0.000 0.271 1211 L C 0.858 177.811 176.870 0.139 0.000 1.013 1211 L CA -1.202 53.721 54.840 0.138 0.000 0.816 1211 L CB 1.520 43.685 42.059 0.176 0.000 1.287 1211 L HN 0.042 nan 8.230 nan 0.000 0.435 1212 R N 1.542 122.143 120.500 0.169 0.000 2.312 1212 R HA 0.777 5.117 4.340 -0.000 0.000 0.311 1212 R C -0.774 175.639 176.300 0.187 0.000 1.004 1212 R CA -0.525 55.658 56.100 0.137 0.000 0.902 1212 R CB 1.701 32.055 30.300 0.089 0.000 1.073 1212 R HN 0.711 nan 8.270 nan 0.000 0.457 1213 A N 1.429 124.326 122.820 0.128 0.000 2.449 1213 A HA 0.793 5.113 4.320 -0.000 0.000 0.302 1213 A C -0.736 176.890 177.584 0.069 0.000 1.048 1213 A CA -0.646 51.464 52.037 0.122 0.000 0.708 1213 A CB 2.178 21.219 19.000 0.069 0.000 1.274 1213 A HN 0.768 nan 8.150 nan 0.000 0.410 1214 G N -0.255 108.582 108.800 0.062 0.000 2.605 1214 G HA2 0.710 4.670 3.960 -0.000 0.000 0.296 1214 G HA3 0.710 4.670 3.960 -0.000 0.000 0.296 1214 G C -1.110 173.806 174.900 0.027 0.000 1.304 1214 G CA -0.516 44.601 45.100 0.028 0.000 0.941 1214 G HN 1.346 nan 8.290 nan 0.000 0.475 1215 M N 1.568 121.175 119.600 0.012 0.000 2.238 1215 M HA 0.667 5.147 4.480 -0.000 0.000 0.278 1215 M C -1.978 174.325 176.300 0.005 0.000 1.040 1215 M CA -0.646 54.660 55.300 0.011 0.000 0.969 1215 M CB 2.068 34.672 32.600 0.007 0.000 1.694 1215 M HN 0.719 nan 8.290 nan 0.000 0.472 1216 V N 4.230 124.148 119.914 0.007 0.000 2.876 1216 V HA 1.062 5.182 4.120 -0.000 0.000 0.312 1216 V C -1.514 174.588 176.094 0.013 0.000 1.085 1216 V CA 0.207 62.511 62.300 0.007 0.000 0.945 1216 V CB 1.962 33.784 31.823 -0.002 0.000 1.017 1216 V HN 1.213 nan 8.190 nan 0.000 0.428 1217 A N 3.664 126.496 122.820 0.021 0.000 2.572 1217 A HA 0.917 5.237 4.320 -0.000 0.000 0.295 1217 A C -0.325 177.283 177.584 0.039 0.000 1.072 1217 A CA -0.161 51.892 52.037 0.026 0.000 0.691 1217 A CB 1.845 20.858 19.000 0.022 0.000 1.291 1217 A HN 1.605 nan 8.150 nan 0.000 0.404 1218 G N -0.121 108.704 108.800 0.042 0.000 2.356 1218 G HA2 0.538 4.498 3.960 -0.000 0.000 0.322 1218 G HA3 0.538 4.498 3.960 -0.000 0.000 0.322 1218 G C -0.657 174.266 174.900 0.038 0.000 1.125 1218 G CA -0.408 44.724 45.100 0.053 0.000 0.885 1218 G HN 0.945 nan 8.290 nan 0.000 0.467 1219 V N 3.835 123.772 119.914 0.038 0.000 2.405 1219 V HA 0.096 4.216 4.120 -0.000 0.000 0.264 1219 V C 1.401 177.504 176.094 0.015 0.000 1.048 1219 V CA -0.045 62.269 62.300 0.023 0.000 0.966 1219 V CB 0.577 32.413 31.823 0.021 0.000 1.015 1219 V HN 0.766 nan 8.190 nan 0.000 0.477 1220 I N 3.326 123.906 120.570 0.016 0.000 3.968 1220 I HA 0.488 4.658 4.170 -0.000 0.000 0.328 1220 I C 0.329 176.454 176.117 0.013 0.000 1.290 1220 I CA 0.403 61.711 61.300 0.013 0.000 1.163 1220 I CB 0.881 38.891 38.000 0.018 0.000 1.024 1220 I HN 0.436 nan 8.210 nan 0.000 0.413 1221 V N 0.925 120.846 119.914 0.012 0.000 3.225 1221 V HA 0.434 4.554 4.120 -0.000 0.000 0.293 1221 V C -1.985 174.111 176.094 0.003 0.000 1.405 1221 V CA -0.662 61.645 62.300 0.011 0.000 1.038 1221 V CB 2.337 34.173 31.823 0.021 0.000 1.123 1221 V HN 0.367 nan 8.190 nan 0.000 0.447 1222 N N 3.714 122.415 118.700 0.001 0.000 2.399 1222 N HA 0.435 5.175 4.740 -0.000 0.000 0.280 1222 N C 0.545 176.057 175.510 0.004 0.000 1.008 1222 N CA -0.624 52.422 53.050 -0.008 0.000 0.894 1222 N CB 2.068 40.543 38.487 -0.019 0.000 1.273 1222 N HN 0.638 nan 8.380 nan 0.000 0.486 1223 R N 0.844 121.351 120.500 0.012 0.000 2.293 1223 R HA -0.042 4.298 4.340 -0.000 0.000 0.219 1223 R C 1.187 177.503 176.300 0.027 0.000 1.091 1223 R CA 1.155 57.271 56.100 0.026 0.000 1.004 1223 R CB -0.477 29.856 30.300 0.055 0.000 0.865 1223 R HN 0.685 nan 8.270 nan 0.000 0.469 1224 T N -3.422 111.141 114.554 0.014 0.000 3.040 1224 T HA 0.159 4.509 4.350 -0.000 0.000 0.250 1224 T C 0.751 175.457 174.700 0.010 0.000 1.058 1224 T CA -0.161 61.947 62.100 0.013 0.000 0.988 1224 T CB 0.484 69.355 68.868 0.004 0.000 0.993 1224 T HN 0.075 nan 8.240 nan 0.000 0.519 1225 Q N 0.442 120.247 119.800 0.008 0.000 2.248 1225 Q HA 0.444 4.784 4.340 -0.000 0.000 0.263 1225 Q C 0.667 176.675 176.000 0.013 0.000 1.007 1225 Q CA -0.736 55.072 55.803 0.009 0.000 0.877 1225 Q CB 1.897 30.638 28.738 0.005 0.000 1.315 1225 Q HN 0.230 nan 8.270 nan 0.000 0.454 1226 Q N 0.451 120.258 119.800 0.012 0.000 2.061 1226 Q HA -0.052 4.288 4.340 -0.000 0.000 0.195 1226 Q C -0.383 175.626 176.000 0.014 0.000 0.967 1226 Q CA 0.780 56.591 55.803 0.014 0.000 0.829 1226 Q CB 0.307 29.052 28.738 0.012 0.000 0.900 1226 Q HN 0.527 nan 8.270 nan 0.000 0.450 1227 E N 0.875 121.082 120.200 0.011 0.000 2.413 1227 E HA 0.152 4.502 4.350 -0.000 0.000 0.263 1227 E C -0.664 175.943 176.600 0.011 0.000 1.015 1227 E CA 0.541 56.947 56.400 0.010 0.000 0.916 1227 E CB 0.622 30.326 29.700 0.008 0.000 0.947 1227 E HN 0.157 nan 8.360 nan 0.000 0.440 1228 I N 3.234 123.811 120.570 0.012 0.000 2.466 1228 I HA 0.274 4.444 4.170 -0.000 0.000 0.289 1228 I C -2.129 173.995 176.117 0.010 0.000 1.026 1228 I CA -2.527 58.781 61.300 0.014 0.000 1.078 1228 I CB 1.753 39.765 38.000 0.019 0.000 1.249 1228 I HN 0.311 nan 8.210 nan 0.000 0.429 1229 P HA -0.037 nan 4.420 nan 0.000 0.263 1229 P C 0.446 177.749 177.300 0.004 0.000 1.162 1229 P CA 0.259 63.361 63.100 0.004 0.000 0.758 1229 P CB 0.335 32.036 31.700 0.002 0.000 0.773 1230 N N 2.657 121.358 118.700 0.001 0.000 2.025 1230 N HA -0.289 4.451 4.740 -0.000 0.000 0.182 1230 N C 0.793 176.305 175.510 0.003 0.000 1.005 1230 N CA 1.369 54.421 53.050 0.002 0.000 0.899 1230 N CB -0.587 37.900 38.487 -0.001 0.000 1.040 1230 N HN 0.465 nan 8.380 nan 0.000 0.715 1231 A N -1.058 121.762 122.820 0.001 0.000 2.736 1231 A HA 0.156 4.476 4.320 -0.000 0.000 0.222 1231 A C 0.208 177.790 177.584 -0.002 0.000 1.267 1231 A CA -0.415 51.622 52.037 0.000 0.000 1.026 1231 A CB 0.611 19.611 19.000 -0.000 0.000 1.281 1231 A HN 0.382 nan 8.150 nan 0.000 0.577 1232 E N 0.907 121.105 120.200 -0.003 0.000 2.815 1232 E HA 0.072 4.422 4.350 -0.000 0.000 0.211 1232 E C 1.288 177.885 176.600 -0.005 0.000 1.004 1232 E CA 0.468 56.864 56.400 -0.005 0.000 1.173 1232 E CB 0.336 30.032 29.700 -0.007 0.000 1.163 1232 E HN 0.642 nan 8.360 nan 0.000 0.449 1233 T N -1.277 113.276 114.554 -0.001 0.000 2.595 1233 T HA -0.252 4.098 4.350 -0.000 0.000 0.264 1233 T C 1.885 176.585 174.700 -0.000 0.000 1.058 1233 T CA 1.088 63.189 62.100 0.001 0.000 1.166 1233 T CB -0.086 68.787 68.868 0.007 0.000 0.863 1233 T HN 0.079 nan 8.240 nan 0.000 0.415 1234 M N 0.873 120.474 119.600 0.001 0.000 2.111 1234 M HA 0.058 4.538 4.480 -0.000 0.000 0.257 1234 M C 2.482 178.782 176.300 0.000 0.000 1.096 1234 M CA 1.309 56.611 55.300 0.002 0.000 1.117 1234 M CB -0.453 32.147 32.600 0.001 0.000 1.265 1234 M HN -0.003 nan 8.290 nan 0.000 0.427 1235 K N 0.505 120.903 120.400 -0.004 0.000 2.298 1235 K HA -0.389 3.931 4.320 -0.000 0.000 0.206 1235 K C 1.868 178.469 176.600 0.000 0.000 0.807 1235 K CA 2.668 58.952 56.287 -0.005 0.000 1.023 1235 K CB -1.325 31.170 32.500 -0.007 0.000 1.086 1235 K HN 0.568 nan 8.250 nan 0.000 0.566 1236 Q N -0.267 119.531 119.800 -0.004 0.000 2.049 1236 Q HA -0.087 4.253 4.340 -0.000 0.000 0.198 1236 Q C 2.027 178.030 176.000 0.006 0.000 0.971 1236 Q CA 2.050 57.851 55.803 -0.003 0.000 0.833 1236 Q CB 0.016 28.741 28.738 -0.022 0.000 0.896 1236 Q HN 0.442 nan 8.270 nan 0.000 0.434 1237 T N 0.794 115.341 114.554 -0.010 0.000 2.746 1237 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 1237 T C 1.517 176.252 174.700 0.058 0.000 1.039 1237 T CA 1.546 63.647 62.100 0.001 0.000 1.142 1237 T CB -0.234 68.628 68.868 -0.009 0.000 0.866 1237 T HN 0.425 nan 8.240 nan 0.000 0.444 1238 E N 0.647 120.867 120.200 0.034 0.000 2.118 1238 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 1238 E C 2.297 178.919 176.600 0.038 0.000 0.992 1238 E CA 1.189 57.607 56.400 0.030 0.000 0.804 1238 E CB -0.050 29.655 29.700 0.009 0.000 0.741 1238 E HN 0.335 nan 8.360 nan 0.000 0.458 1239 S N -0.574 115.152 115.700 0.044 0.000 2.383 1239 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 1239 S C 1.601 176.244 174.600 0.072 0.000 1.026 1239 S CA 1.145 59.369 58.200 0.041 0.000 0.981 1239 S CB -0.376 62.847 63.200 0.038 0.000 0.818 1239 S HN 0.401 nan 8.310 nan 0.000 0.472 1240 H N 1.723 120.784 119.070 -0.015 0.000 2.290 1240 H HA 0.009 4.565 4.556 -0.000 0.000 0.298 1240 H C 2.215 177.534 175.328 -0.014 0.000 1.087 1240 H CA 1.761 57.801 56.048 -0.013 0.000 1.291 1240 H CB -0.556 29.200 29.762 -0.009 0.000 1.369 1240 H HN 0.346 nan 8.280 nan 0.000 0.492 1241 A N -0.361 122.515 122.820 0.093 0.000 1.898 1241 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 1241 A C 2.717 180.294 177.584 -0.011 0.000 1.181 1241 A CA 1.592 53.645 52.037 0.026 0.000 0.620 1241 A CB -0.878 18.146 19.000 0.041 0.000 0.819 1241 A HN 0.302 nan 8.150 nan 0.000 0.442 1242 V N 0.106 120.016 119.914 -0.006 0.000 2.287 1242 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 1242 V C 2.546 178.616 176.094 -0.040 0.000 1.053 1242 V CA 2.497 64.783 62.300 -0.023 0.000 1.027 1242 V CB -0.616 31.192 31.823 -0.025 0.000 0.646 1242 V HN 0.666 nan 8.190 nan 0.000 0.447 1243 K N -0.339 120.030 120.400 -0.052 0.000 2.148 1243 K HA -0.085 4.235 4.320 -0.000 0.000 0.204 1243 K C 1.988 178.540 176.600 -0.081 0.000 1.050 1243 K CA 1.350 57.596 56.287 -0.069 0.000 0.942 1243 K CB -0.195 32.254 32.500 -0.084 0.000 0.724 1243 K HN 0.426 nan 8.250 nan 0.000 0.446 1244 I N -0.125 120.387 120.570 -0.097 0.000 2.315 1244 I HA -0.221 3.948 4.170 -0.000 0.000 0.248 1244 I C 2.123 178.204 176.117 -0.060 0.000 1.117 1244 I CA 0.648 61.893 61.300 -0.092 0.000 1.404 1244 I CB -0.011 37.930 38.000 -0.100 0.000 1.071 1244 I HN 0.043 nan 8.210 nan 0.000 0.419 1245 V N 0.117 120.004 119.914 -0.045 0.000 2.548 1245 V HA -0.155 3.965 4.120 -0.000 0.000 0.249 1245 V C 2.273 178.346 176.094 -0.035 0.000 1.055 1245 V CA 1.368 63.648 62.300 -0.033 0.000 1.065 1245 V CB 0.323 32.134 31.823 -0.020 0.000 0.681 1245 V HN 0.188 nan 8.190 nan 0.000 0.462 1246 V N 0.022 119.913 119.914 -0.039 0.000 2.379 1246 V HA -0.163 3.956 4.120 -0.000 0.000 0.245 1246 V C 2.539 178.610 176.094 -0.038 0.000 1.044 1246 V CA 2.130 64.409 62.300 -0.036 0.000 1.036 1246 V CB -0.576 31.224 31.823 -0.038 0.000 0.664 1246 V HN 0.622 nan 8.190 nan 0.000 0.453 1247 E N 0.949 121.122 120.200 -0.046 0.000 2.077 1247 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 1247 E C 2.118 178.691 176.600 -0.045 0.000 0.989 1247 E CA 1.730 58.102 56.400 -0.047 0.000 0.800 1247 E CB -0.484 29.181 29.700 -0.058 0.000 0.746 1247 E HN 0.507 nan 8.360 nan 0.000 0.452 1248 A N 0.721 123.513 122.820 -0.047 0.000 1.898 1248 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 1248 A C 2.452 180.010 177.584 -0.043 0.000 1.181 1248 A CA 1.990 53.998 52.037 -0.048 0.000 0.620 1248 A CB -1.006 17.965 19.000 -0.048 0.000 0.819 1248 A HN 0.368 nan 8.150 nan 0.000 0.442 1249 A N 0.261 123.059 122.820 -0.038 0.000 1.917 1249 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 1249 A C 2.179 179.743 177.584 -0.034 0.000 1.182 1249 A CA 1.703 53.718 52.037 -0.036 0.000 0.633 1249 A CB -0.565 18.415 19.000 -0.033 0.000 0.819 1249 A HN 0.586 nan 8.150 nan 0.000 0.448 1250 R N -0.599 119.881 120.500 -0.032 0.000 2.139 1250 R HA -0.157 4.183 4.340 -0.000 0.000 0.243 1250 R C 1.945 178.229 176.300 -0.028 0.000 1.145 1250 R CA 1.676 57.759 56.100 -0.028 0.000 0.976 1250 R CB -0.320 29.964 30.300 -0.027 0.000 0.866 1250 R HN 0.531 nan 8.270 nan 0.000 0.449 1251 R N 0.275 120.755 120.500 -0.033 0.000 2.310 1251 R HA 0.098 4.438 4.340 -0.000 0.000 0.202 1251 R C 1.137 177.418 176.300 -0.032 0.000 0.933 1251 R CA 0.414 56.494 56.100 -0.033 0.000 1.054 1251 R CB 0.268 30.544 30.300 -0.040 0.000 0.985 1251 R HN 0.213 nan 8.270 nan 0.000 0.489 1252 L N 0.316 121.519 121.223 -0.032 0.000 2.906 1252 L HA 0.264 4.604 4.340 -0.000 0.000 0.255 1252 L C 0.320 177.172 176.870 -0.029 0.000 1.166 1252 L CA -0.187 54.635 54.840 -0.031 0.000 0.977 1252 L CB 0.329 42.366 42.059 -0.036 0.000 1.313 1252 L HN 0.025 nan 8.230 nan 0.000 0.549 1253 L N 0.000 121.206 121.223 -0.028 0.000 2.949 1253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1253 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 1253 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502