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 2noj_1_C DATA FIRST_RESID 1001 DATA SEQUENCE KHLIVTPSGA GEQNMIGMTP TVIAVHYLDE TEQWEKFGLE KRQGALELIK DATA SEQUENCE KGYTQQLAFR QPSSAFAAFV KRAPSTWLTA YVVKVFSLAV NLIAIDSQVL DATA SEQUENCE cGAVKWLILE KQKPDGVFQE DAPVIHQEMI GGLRNNNEKD MALTAFVLIS DATA SEQUENCE LQEAKDIcEE QVNSLPGSIT KAGDFLEANY MNLQRSYTVA IAGYAXXXXX DATA SEQUENCE XXKGPLLNKF LTTAKDKNRW EDPXKQLYNV EATSYALLAL LQLKDFDFVP DATA SEQUENCE PVVRWLNEQX XXXGGYGSTQ ATFMVFQALA QYQKDAP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1001 K C 0.000 176.804 176.600 0.341 0.000 0.988 1001 K CA 0.000 56.527 56.287 0.400 0.000 0.838 1001 K CB 0.000 32.532 32.500 0.054 0.000 1.064 1002 H N 1.938 121.058 119.070 0.083 0.000 2.460 1002 H HA 0.053 4.610 4.556 0.002 0.000 0.297 1002 H C 1.803 177.171 175.328 0.068 0.000 1.103 1002 H CA 1.510 57.597 56.048 0.065 0.000 1.292 1002 H CB -0.936 28.859 29.762 0.055 0.000 1.376 1002 H HN 0.416 nan 8.280 nan 0.000 0.531 1003 L N 0.633 121.624 121.223 -0.386 0.000 2.447 1003 L HA -0.031 4.310 4.340 0.002 0.000 0.225 1003 L C 1.136 177.949 176.870 -0.095 0.000 1.148 1003 L CA 0.492 55.130 54.840 -0.335 0.000 0.808 1003 L CB -0.333 41.471 42.059 -0.425 0.000 0.928 1003 L HN 0.134 nan 8.230 nan 0.000 0.448 1004 I N 1.092 121.674 120.570 0.019 0.000 2.293 1004 I HA 0.048 4.219 4.170 0.002 0.000 0.299 1004 I C -0.406 175.746 176.117 0.058 0.000 1.153 1004 I CA -0.050 61.289 61.300 0.065 0.000 1.302 1004 I CB 0.165 38.253 38.000 0.147 0.000 1.460 1004 I HN -0.163 nan 8.210 nan 0.000 0.552 1005 V N 4.674 124.611 119.914 0.039 0.000 2.581 1005 V HA 0.296 4.417 4.120 0.002 0.000 0.303 1005 V C 0.369 176.494 176.094 0.052 0.000 1.041 1005 V CA -0.594 61.733 62.300 0.045 0.000 0.907 1005 V CB 2.102 33.946 31.823 0.036 0.000 0.994 1005 V HN 0.537 nan 8.190 nan 0.000 0.442 1006 T N 6.662 121.248 114.554 0.054 0.000 2.727 1006 T HA 0.304 4.655 4.350 0.002 0.000 0.298 1006 T C -2.239 172.495 174.700 0.056 0.000 0.942 1006 T CA -0.758 61.375 62.100 0.056 0.000 0.997 1006 T CB 0.817 69.718 68.868 0.053 0.000 0.917 1006 T HN 0.551 nan 8.240 nan 0.000 0.487 1007 P HA 0.274 nan 4.420 nan 0.000 0.269 1007 P C -0.467 176.874 177.300 0.069 0.000 1.215 1007 P CA -0.184 62.956 63.100 0.066 0.000 0.780 1007 P CB 0.809 32.560 31.700 0.084 0.000 0.898 1008 S N -0.557 115.181 115.700 0.063 0.000 2.663 1008 S HA 0.660 5.131 4.470 0.002 0.000 0.264 1008 S C -0.116 174.519 174.600 0.059 0.000 1.112 1008 S CA -0.033 58.212 58.200 0.075 0.000 0.823 1008 S CB 0.660 63.900 63.200 0.066 0.000 1.111 1008 S HN 0.977 nan 8.310 nan 0.000 0.476 1009 G N 0.642 109.492 108.800 0.084 0.000 2.545 1009 G HA2 0.416 4.377 3.960 0.002 0.000 0.216 1009 G HA3 0.416 4.377 3.960 0.002 0.000 0.216 1009 G C 0.273 175.186 174.900 0.021 0.000 1.314 1009 G CA 0.029 45.159 45.100 0.049 0.000 0.906 1009 G HN 2.055 nan 8.290 nan 0.000 0.563 1010 A N -1.139 121.555 122.820 -0.210 0.000 2.336 1010 A HA 0.763 5.084 4.320 0.002 0.000 0.278 1010 A C 2.240 179.083 177.584 -1.235 0.000 1.371 1010 A CA 1.132 52.713 52.037 -0.759 0.000 0.842 1010 A CB -0.442 18.028 19.000 -0.883 0.000 1.363 1010 A HN 2.462 nan 8.150 nan 0.000 0.517 1011 G N -1.290 106.402 108.800 -1.846 0.000 2.469 1011 G HA2 -0.181 3.780 3.960 0.002 0.000 0.220 1011 G HA3 -0.181 3.780 3.960 0.002 0.000 0.220 1011 G C 1.208 175.846 174.900 -0.436 0.000 1.136 1011 G CA 1.494 45.958 45.100 -1.060 0.000 0.759 1011 G HN 0.795 nan 8.290 nan 0.000 0.562 1012 E N -0.676 119.287 120.200 -0.395 0.000 2.038 1012 E HA 0.065 4.416 4.350 0.002 0.000 0.190 1012 E C 3.170 179.616 176.600 -0.255 0.000 0.967 1012 E CA 0.775 57.050 56.400 -0.209 0.000 0.816 1012 E CB -0.450 29.188 29.700 -0.102 0.000 0.784 1012 E HN 0.422 nan 8.360 nan 0.000 0.456 1013 Q N 1.467 121.032 119.800 -0.392 0.000 2.173 1013 Q HA -0.313 4.028 4.340 0.002 0.000 0.208 1013 Q C 1.659 177.560 176.000 -0.165 0.000 0.989 1013 Q CA 2.336 57.930 55.803 -0.348 0.000 0.872 1013 Q CB -1.349 27.207 28.738 -0.303 0.000 0.909 1013 Q HN 0.247 nan 8.270 nan 0.000 0.420 1014 N N -0.802 117.816 118.700 -0.136 0.000 2.223 1014 N HA -0.113 4.628 4.740 0.002 0.000 0.185 1014 N C 1.595 177.109 175.510 0.007 0.000 1.016 1014 N CA 1.875 54.907 53.050 -0.029 0.000 0.863 1014 N CB -0.098 38.403 38.487 0.023 0.000 0.983 1014 N HN 0.506 nan 8.380 nan 0.000 0.429 1015 M N -0.051 119.544 119.600 -0.009 0.000 2.349 1015 M HA 0.027 4.508 4.480 0.002 0.000 0.266 1015 M C 1.421 177.783 176.300 0.105 0.000 1.076 1015 M CA 0.515 55.847 55.300 0.052 0.000 1.126 1015 M CB -0.558 32.099 32.600 0.095 0.000 1.392 1015 M HN 0.183 nan 8.290 nan 0.000 0.440 1016 I N -0.356 120.237 120.570 0.038 0.000 2.361 1016 I HA -0.132 4.039 4.170 0.002 0.000 0.251 1016 I C 2.225 178.368 176.117 0.044 0.000 1.133 1016 I CA 1.392 62.708 61.300 0.027 0.000 1.413 1016 I CB -1.934 36.025 38.000 -0.069 0.000 1.073 1016 I HN 0.255 nan 8.210 nan 0.000 0.424 1017 G N -0.818 108.004 108.800 0.037 0.000 3.088 1017 G HA2 0.034 3.995 3.960 0.002 0.000 0.217 1017 G HA3 0.034 3.995 3.960 0.002 0.000 0.217 1017 G C 1.579 176.518 174.900 0.065 0.000 1.159 1017 G CA -0.136 44.992 45.100 0.046 0.000 0.760 1017 G HN 0.218 nan 8.290 nan 0.000 0.550 1018 M N -0.219 119.431 119.600 0.084 0.000 2.567 1018 M HA 0.106 4.587 4.480 0.002 0.000 0.261 1018 M C 2.442 178.809 176.300 0.113 0.000 1.180 1018 M CA 0.567 55.926 55.300 0.099 0.000 1.143 1018 M CB 0.226 32.897 32.600 0.118 0.000 1.319 1018 M HN 0.126 nan 8.290 nan 0.000 0.490 1019 T N 2.248 116.891 114.554 0.149 0.000 2.555 1019 T HA -0.120 4.231 4.350 0.002 0.000 0.264 1019 T C -0.980 173.812 174.700 0.154 0.000 1.083 1019 T CA 2.032 64.273 62.100 0.236 0.000 1.179 1019 T CB -1.512 67.553 68.868 0.328 0.000 0.863 1019 T HN 0.335 nan 8.240 nan 0.000 0.412 1020 P HA -0.143 nan 4.420 nan 0.000 0.213 1020 P C 1.523 178.791 177.300 -0.053 0.000 1.170 1020 P CA 1.817 64.912 63.100 -0.010 0.000 0.902 1020 P CB -0.506 31.172 31.700 -0.036 0.000 0.789 1021 T N 0.446 114.993 114.554 -0.012 0.000 2.699 1021 T HA -0.113 4.238 4.350 0.002 0.000 0.268 1021 T C 2.031 176.729 174.700 -0.003 0.000 1.036 1021 T CA 1.776 63.873 62.100 -0.005 0.000 1.147 1021 T CB -1.092 67.797 68.868 0.035 0.000 0.862 1021 T HN -0.083 nan 8.240 nan 0.000 0.446 1022 V N 1.225 121.154 119.914 0.024 0.000 2.427 1022 V HA -0.088 4.033 4.120 0.002 0.000 0.248 1022 V C 2.417 178.492 176.094 -0.032 0.000 1.051 1022 V CA 1.057 63.372 62.300 0.024 0.000 1.048 1022 V CB -0.501 31.360 31.823 0.064 0.000 0.666 1022 V HN 0.425 nan 8.190 nan 0.000 0.456 1023 I N 0.410 120.925 120.570 -0.091 0.000 2.333 1023 I HA -0.082 4.089 4.170 0.002 0.000 0.246 1023 I C 2.714 178.723 176.117 -0.181 0.000 1.106 1023 I CA 1.579 62.772 61.300 -0.180 0.000 1.411 1023 I CB -1.622 36.236 38.000 -0.236 0.000 1.082 1023 I HN 0.273 nan 8.210 nan 0.000 0.420 1024 A N 1.234 123.888 122.820 -0.277 0.000 1.849 1024 A HA -0.212 4.109 4.320 0.002 0.000 0.217 1024 A C 2.543 179.946 177.584 -0.301 0.000 1.202 1024 A CA 2.570 54.366 52.037 -0.402 0.000 0.629 1024 A CB -1.224 17.547 19.000 -0.382 0.000 0.834 1024 A HN 0.212 nan 8.150 nan 0.000 0.447 1025 V N -0.217 119.600 119.914 -0.162 0.000 2.278 1025 V HA -0.374 3.747 4.120 0.002 0.000 0.251 1025 V C 2.508 178.629 176.094 0.046 0.000 1.062 1025 V CA 2.861 65.169 62.300 0.012 0.000 1.038 1025 V CB -1.176 30.743 31.823 0.160 0.000 0.646 1025 V HN 0.878 nan 8.190 nan 0.000 0.447 1026 H N -1.321 117.720 119.070 -0.048 0.000 2.353 1026 H HA -0.268 4.290 4.556 0.002 0.000 0.298 1026 H C 2.100 177.417 175.328 -0.019 0.000 1.103 1026 H CA 2.541 58.572 56.048 -0.028 0.000 1.293 1026 H CB -0.313 29.408 29.762 -0.068 0.000 1.372 1026 H HN 0.500 nan 8.280 nan 0.000 0.501 1027 Y N 0.707 120.916 120.300 -0.152 0.000 2.089 1027 Y HA -0.182 4.369 4.550 0.002 0.000 0.282 1027 Y C 2.332 178.046 175.900 -0.311 0.000 1.139 1027 Y CA 1.895 59.870 58.100 -0.207 0.000 1.123 1027 Y CB -0.731 37.607 38.460 -0.203 0.000 0.980 1027 Y HN 0.229 nan 8.280 nan 0.000 0.493 1028 L N 0.031 120.948 121.223 -0.510 0.000 2.189 1028 L HA -0.271 4.070 4.340 0.002 0.000 0.214 1028 L C 1.827 178.400 176.870 -0.496 0.000 1.097 1028 L CA 1.675 55.986 54.840 -0.881 0.000 0.764 1028 L CB -0.594 40.335 42.059 -1.883 0.000 0.900 1028 L HN 0.213 nan 8.230 nan 0.000 0.436 1029 D N -0.705 119.608 120.400 -0.145 0.000 2.120 1029 D HA -0.122 4.519 4.640 0.002 0.000 0.202 1029 D C 2.298 178.524 176.300 -0.125 0.000 0.972 1029 D CA 0.760 54.788 54.000 0.048 0.000 0.837 1029 D CB 0.026 40.854 40.800 0.047 0.000 0.989 1029 D HN 0.193 nan 8.370 nan 0.000 0.469 1030 E N -0.131 119.905 120.200 -0.273 0.000 2.072 1030 E HA -0.090 4.261 4.350 0.002 0.000 0.191 1030 E C 2.142 178.599 176.600 -0.239 0.000 0.985 1030 E CA 1.469 57.712 56.400 -0.262 0.000 0.801 1030 E CB -0.373 29.138 29.700 -0.315 0.000 0.750 1030 E HN 0.447 nan 8.360 nan 0.000 0.452 1031 T N -2.056 112.274 114.554 -0.373 0.000 3.057 1031 T HA 0.057 4.408 4.350 0.002 0.000 0.254 1031 T C 0.145 174.688 174.700 -0.261 0.000 1.094 1031 T CA 0.152 62.029 62.100 -0.372 0.000 1.088 1031 T CB -0.012 68.443 68.868 -0.687 0.000 0.934 1031 T HN 0.117 nan 8.240 nan 0.000 0.497 1032 E N 0.244 120.305 120.200 -0.231 0.000 2.302 1032 E HA -0.160 4.191 4.350 0.002 0.000 0.186 1032 E C 0.399 176.929 176.600 -0.115 0.000 1.444 1032 E CA 0.429 56.772 56.400 -0.095 0.000 0.671 1032 E CB -2.009 27.671 29.700 -0.033 0.000 1.122 1032 E HN 0.806 nan 8.360 nan 0.000 0.366 1033 Q N -0.118 119.535 119.800 -0.246 0.000 2.135 1033 Q HA 0.189 4.530 4.340 0.002 0.000 0.222 1033 Q C 0.846 176.798 176.000 -0.081 0.000 0.808 1033 Q CA 0.059 55.764 55.803 -0.163 0.000 1.049 1033 Q CB -0.531 28.082 28.738 -0.208 0.000 1.168 1033 Q HN 0.574 nan 8.270 nan 0.000 0.483 1034 W N 0.729 122.030 121.300 0.001 0.000 2.358 1034 W HA -0.050 4.611 4.660 0.002 0.000 0.303 1034 W C 2.728 179.312 176.519 0.108 0.000 1.208 1034 W CA 1.863 59.243 57.345 0.059 0.000 1.274 1034 W CB 0.148 29.604 29.460 -0.007 0.000 1.138 1034 W HN 0.638 nan 8.180 nan 0.000 0.515 1035 E N 0.984 121.360 120.200 0.293 0.000 2.097 1035 E HA -0.275 4.076 4.350 0.002 0.000 0.196 1035 E C 1.765 178.456 176.600 0.151 0.000 1.000 1035 E CA 2.636 59.144 56.400 0.180 0.000 0.804 1035 E CB -1.280 28.487 29.700 0.112 0.000 0.740 1035 E HN 0.390 nan 8.360 nan 0.000 0.454 1036 K N -0.968 119.513 120.400 0.135 0.000 2.444 1036 K HA 0.459 4.780 4.320 0.002 0.000 0.193 1036 K C 1.622 178.295 176.600 0.122 0.000 1.024 1036 K CA 0.795 57.140 56.287 0.097 0.000 1.077 1036 K CB -0.522 32.016 32.500 0.063 0.000 0.833 1036 K HN 0.535 nan 8.250 nan 0.000 0.517 1037 F N -0.121 119.854 119.950 0.043 0.000 2.514 1037 F HA 0.401 4.929 4.527 0.002 0.000 0.281 1037 F C 0.849 176.719 175.800 0.116 0.000 1.060 1037 F CA 1.123 59.147 58.000 0.040 0.000 1.397 1037 F CB 1.453 40.418 39.000 -0.059 0.000 1.129 1037 F HN 0.269 nan 8.300 nan 0.000 0.620 1038 G N 1.232 110.272 108.800 0.401 0.000 2.372 1038 G HA2 -0.028 3.933 3.960 0.002 0.000 0.207 1038 G HA3 -0.028 3.933 3.960 0.002 0.000 0.207 1038 G C 0.213 175.339 174.900 0.377 0.000 1.473 1038 G CA -0.244 45.025 45.100 0.282 0.000 1.183 1038 G HN 0.279 nan 8.290 nan 0.000 0.607 1039 L N 0.522 121.887 121.223 0.236 0.000 2.081 1039 L HA -0.160 4.181 4.340 0.002 0.000 0.212 1039 L C 2.628 179.509 176.870 0.018 0.000 1.080 1039 L CA 2.214 57.123 54.840 0.115 0.000 0.754 1039 L CB -0.074 42.017 42.059 0.054 0.000 0.893 1039 L HN 0.745 nan 8.230 nan 0.000 0.433 1040 E N 0.041 120.272 120.200 0.052 0.000 2.512 1040 E HA -0.059 4.292 4.350 0.002 0.000 0.195 1040 E C 1.715 178.343 176.600 0.047 0.000 1.083 1040 E CA 0.928 57.339 56.400 0.019 0.000 0.873 1040 E CB -0.487 29.227 29.700 0.024 0.000 0.897 1040 E HN 0.367 nan 8.360 nan 0.000 0.514 1041 K N 1.224 121.702 120.400 0.129 0.000 2.334 1041 K HA 0.211 4.532 4.320 0.002 0.000 0.195 1041 K C 2.022 178.704 176.600 0.136 0.000 1.045 1041 K CA 0.595 57.012 56.287 0.217 0.000 1.004 1041 K CB -0.485 32.298 32.500 0.471 0.000 0.837 1041 K HN 0.143 nan 8.250 nan 0.000 0.510 1042 R N 0.294 120.699 120.500 -0.158 0.000 2.091 1042 R HA -0.217 4.124 4.340 0.002 0.000 0.238 1042 R C 2.500 178.660 176.300 -0.234 0.000 1.136 1042 R CA 2.087 57.878 56.100 -0.515 0.000 0.959 1042 R CB -0.055 29.400 30.300 -1.409 0.000 0.856 1042 R HN 0.475 nan 8.270 nan 0.000 0.437 1043 Q N -0.079 119.610 119.800 -0.185 0.000 2.124 1043 Q HA -0.066 4.275 4.340 0.002 0.000 0.202 1043 Q C 1.782 177.756 176.000 -0.043 0.000 0.977 1043 Q CA 2.131 57.867 55.803 -0.111 0.000 0.850 1043 Q CB -0.693 27.990 28.738 -0.093 0.000 0.901 1043 Q HN 0.453 nan 8.270 nan 0.000 0.429 1044 G N -0.543 108.253 108.800 -0.006 0.000 2.471 1044 G HA2 -0.073 3.888 3.960 0.002 0.000 0.219 1044 G HA3 -0.073 3.888 3.960 0.002 0.000 0.219 1044 G C 1.343 176.272 174.900 0.049 0.000 1.125 1044 G CA 0.752 45.870 45.100 0.031 0.000 0.775 1044 G HN 0.509 nan 8.290 nan 0.000 0.548 1045 A N 0.381 123.237 122.820 0.059 0.000 1.911 1045 A HA 0.314 4.635 4.320 0.002 0.000 0.212 1045 A C 2.338 179.946 177.584 0.041 0.000 1.189 1045 A CA 0.460 52.544 52.037 0.079 0.000 0.639 1045 A CB -0.261 18.828 19.000 0.149 0.000 0.839 1045 A HN 0.281 nan 8.150 nan 0.000 0.449 1046 L N -0.273 120.951 121.223 0.003 0.000 2.013 1046 L HA -0.252 4.089 4.340 0.002 0.000 0.212 1046 L C 3.205 180.069 176.870 -0.010 0.000 1.073 1046 L CA 2.078 56.906 54.840 -0.019 0.000 0.753 1046 L CB -1.062 40.961 42.059 -0.061 0.000 0.890 1046 L HN 0.639 nan 8.230 nan 0.000 0.432 1047 E N 0.757 120.953 120.200 -0.006 0.000 2.038 1047 E HA -0.237 4.114 4.350 0.002 0.000 0.195 1047 E C 2.064 178.678 176.600 0.024 0.000 1.000 1047 E CA 1.727 58.130 56.400 0.004 0.000 0.803 1047 E CB -1.055 28.649 29.700 0.006 0.000 0.750 1047 E HN 0.518 nan 8.360 nan 0.000 0.448 1048 L N -0.268 120.977 121.223 0.035 0.000 2.081 1048 L HA -0.175 4.166 4.340 0.002 0.000 0.212 1048 L C 2.897 179.801 176.870 0.057 0.000 1.080 1048 L CA 1.503 56.372 54.840 0.049 0.000 0.754 1048 L CB -0.457 41.635 42.059 0.055 0.000 0.893 1048 L HN 0.350 nan 8.230 nan 0.000 0.433 1049 I N -0.377 120.222 120.570 0.048 0.000 2.315 1049 I HA -0.283 3.888 4.170 0.002 0.000 0.248 1049 I C 2.675 178.825 176.117 0.055 0.000 1.117 1049 I CA 1.206 62.538 61.300 0.054 0.000 1.404 1049 I CB -0.313 37.705 38.000 0.030 0.000 1.071 1049 I HN 0.272 nan 8.210 nan 0.000 0.419 1050 K N 1.610 122.025 120.400 0.025 0.000 2.097 1050 K HA -0.245 4.076 4.320 0.002 0.000 0.206 1050 K C 2.209 178.867 176.600 0.096 0.000 1.049 1050 K CA 1.506 57.807 56.287 0.024 0.000 0.933 1050 K CB 0.021 32.517 32.500 -0.007 0.000 0.717 1050 K HN 0.120 nan 8.250 nan 0.000 0.442 1051 K N -0.177 120.270 120.400 0.079 0.000 2.025 1051 K HA -0.102 4.219 4.320 0.002 0.000 0.207 1051 K C 2.055 178.722 176.600 0.112 0.000 1.049 1051 K CA 1.645 57.983 56.287 0.085 0.000 0.933 1051 K CB -0.435 32.104 32.500 0.066 0.000 0.714 1051 K HN 0.262 nan 8.250 nan 0.000 0.438 1052 G N 0.266 109.141 108.800 0.124 0.000 2.476 1052 G HA2 -0.342 3.619 3.960 0.002 0.000 0.218 1052 G HA3 -0.342 3.619 3.960 0.002 0.000 0.218 1052 G C 1.416 176.433 174.900 0.195 0.000 1.164 1052 G CA 1.230 46.419 45.100 0.150 0.000 0.768 1052 G HN 0.513 nan 8.290 nan 0.000 0.560 1053 Y N 1.771 122.107 120.300 0.059 0.000 2.128 1053 Y HA -0.172 4.380 4.550 0.002 0.000 0.284 1053 Y C 3.085 179.007 175.900 0.037 0.000 1.154 1053 Y CA 2.432 60.528 58.100 -0.006 0.000 1.149 1053 Y CB -0.566 37.750 38.460 -0.240 0.000 0.976 1053 Y HN 0.188 nan 8.280 nan 0.000 0.505 1054 T N 0.677 115.248 114.554 0.029 0.000 2.708 1054 T HA -0.241 4.110 4.350 0.002 0.000 0.266 1054 T C 1.705 176.363 174.700 -0.071 0.000 1.037 1054 T CA 1.932 63.999 62.100 -0.056 0.000 1.146 1054 T CB -0.309 68.591 68.868 0.052 0.000 0.865 1054 T HN 0.489 nan 8.240 nan 0.000 0.435 1055 Q N 0.257 120.069 119.800 0.020 0.000 2.226 1055 Q HA -0.148 4.193 4.340 0.002 0.000 0.204 1055 Q C 2.403 178.477 176.000 0.123 0.000 0.975 1055 Q CA 1.066 56.904 55.803 0.058 0.000 0.866 1055 Q CB -0.138 28.677 28.738 0.129 0.000 0.915 1055 Q HN 0.354 nan 8.270 nan 0.000 0.440 1056 Q N 0.747 120.632 119.800 0.141 0.000 2.187 1056 Q HA -0.034 4.307 4.340 0.002 0.000 0.199 1056 Q C 1.764 177.915 176.000 0.253 0.000 0.957 1056 Q CA 1.001 56.972 55.803 0.280 0.000 0.857 1056 Q CB -0.006 28.893 28.738 0.268 0.000 0.929 1056 Q HN 0.382 nan 8.270 nan 0.000 0.453 1057 L N -0.281 120.937 121.223 -0.008 0.000 2.191 1057 L HA -0.106 4.235 4.340 0.002 0.000 0.212 1057 L C 2.093 178.895 176.870 -0.112 0.000 1.103 1057 L CA 0.921 55.735 54.840 -0.043 0.000 0.769 1057 L CB -0.736 41.202 42.059 -0.202 0.000 0.908 1057 L HN 0.216 nan 8.230 nan 0.000 0.438 1058 A N -0.659 122.009 122.820 -0.253 0.000 2.216 1058 A HA -0.091 4.230 4.320 0.002 0.000 0.214 1058 A C 1.228 178.389 177.584 -0.705 0.000 1.160 1058 A CA 1.050 52.788 52.037 -0.498 0.000 0.725 1058 A CB -0.496 18.106 19.000 -0.663 0.000 0.784 1058 A HN 0.413 nan 8.150 nan 0.000 0.472 1059 F N -0.866 119.100 119.950 0.027 0.000 2.764 1059 F HA 0.322 4.849 4.527 0.001 0.000 0.310 1059 F C 0.714 176.438 175.800 -0.127 0.000 1.124 1059 F CA -0.605 57.403 58.000 0.013 0.000 1.252 1059 F CB 0.238 39.284 39.000 0.077 0.000 1.010 1059 F HN 0.031 nan 8.300 nan 0.000 0.518 1060 R N 1.768 122.155 120.500 -0.189 0.000 2.265 1060 R HA 0.301 4.642 4.340 0.002 0.000 0.314 1060 R C -0.048 175.990 176.300 -0.436 0.000 1.053 1060 R CA -0.146 55.538 56.100 -0.694 0.000 0.931 1060 R CB 0.710 30.701 30.300 -0.514 0.000 1.024 1060 R HN 0.300 nan 8.270 nan 0.000 0.457 1061 Q N 4.043 123.544 119.800 -0.498 0.000 2.317 1061 Q HA 0.154 4.495 4.340 0.002 0.000 0.229 1061 Q C -1.635 174.206 176.000 -0.265 0.000 0.984 1061 Q CA -1.835 53.789 55.803 -0.298 0.000 0.911 1061 Q CB 1.031 29.603 28.738 -0.277 0.000 1.217 1061 Q HN 0.483 nan 8.270 nan 0.000 0.501 1062 P HA -0.183 nan 4.420 nan 0.000 0.218 1062 P C 0.839 178.070 177.300 -0.116 0.000 1.146 1062 P CA 1.349 64.380 63.100 -0.115 0.000 0.813 1062 P CB 0.176 31.838 31.700 -0.064 0.000 0.778 1063 S N -2.712 112.893 115.700 -0.159 0.000 2.605 1063 S HA 0.137 4.608 4.470 0.002 0.000 0.217 1063 S C 0.807 175.276 174.600 -0.217 0.000 0.958 1063 S CA 0.406 58.533 58.200 -0.122 0.000 0.919 1063 S CB -0.808 62.364 63.200 -0.047 0.000 0.780 1063 S HN 0.009 nan 8.310 nan 0.000 0.507 1064 S N -0.883 114.634 115.700 -0.305 0.000 3.091 1064 S HA -0.096 4.375 4.470 0.002 0.000 0.275 1064 S C 0.299 174.580 174.600 -0.532 0.000 1.306 1064 S CA 0.491 58.507 58.200 -0.307 0.000 1.083 1064 S CB -2.164 60.988 63.200 -0.080 0.000 1.313 1064 S HN 1.312 nan 8.310 nan 0.000 0.673 1065 A N 0.066 122.378 122.820 -0.847 0.000 2.281 1065 A HA 0.869 5.190 4.320 0.002 0.000 0.329 1065 A C -0.309 176.793 177.584 -0.804 0.000 1.122 1065 A CA -0.286 51.130 52.037 -1.036 0.000 0.850 1065 A CB 0.568 18.479 19.000 -1.814 0.000 1.207 1065 A HN 0.243 nan 8.150 nan 0.000 0.495 1066 F N -0.581 119.154 119.950 -0.359 0.000 2.575 1066 F HA 0.805 5.333 4.527 0.003 0.000 0.330 1066 F C 0.606 176.342 175.800 -0.107 0.000 1.056 1066 F CA 0.374 58.273 58.000 -0.168 0.000 0.964 1066 F CB 2.332 41.255 39.000 -0.128 0.000 1.258 1066 F HN 0.890 nan 8.300 nan 0.000 0.484 1067 A N -0.012 122.892 122.820 0.140 0.000 2.515 1067 A HA 0.637 4.958 4.320 0.002 0.000 0.292 1067 A C -0.034 177.500 177.584 -0.083 0.000 1.065 1067 A CA -0.177 51.893 52.037 0.055 0.000 0.641 1067 A CB 0.150 19.185 19.000 0.057 0.000 1.306 1067 A HN 1.037 nan 8.150 nan 0.000 0.441 1068 A N -0.557 122.137 122.820 -0.209 0.000 1.972 1068 A HA 0.439 4.760 4.320 0.002 0.000 0.219 1068 A C 0.285 177.260 177.584 -1.014 0.000 1.169 1068 A CA 1.648 53.285 52.037 -0.667 0.000 0.635 1068 A CB -0.449 18.165 19.000 -0.642 0.000 0.810 1068 A HN 1.003 nan 8.150 nan 0.000 0.446 1069 F N -3.822 116.140 119.950 0.019 0.000 2.601 1069 F HA 0.413 4.941 4.527 0.001 0.000 0.309 1069 F C 0.924 176.810 175.800 0.143 0.000 1.089 1069 F CA -0.903 57.178 58.000 0.135 0.000 0.940 1069 F CB 1.683 40.738 39.000 0.092 0.000 1.273 1069 F HN -0.231 nan 8.300 nan 0.000 0.450 1070 V N 1.241 121.374 119.914 0.366 0.000 2.568 1070 V HA -0.255 3.866 4.120 0.002 0.000 0.253 1070 V C 2.218 178.393 176.094 0.136 0.000 1.072 1070 V CA 2.574 64.982 62.300 0.180 0.000 1.084 1070 V CB -1.259 30.635 31.823 0.118 0.000 0.676 1070 V HN 0.832 nan 8.190 nan 0.000 0.469 1071 K N 0.181 120.683 120.400 0.170 0.000 2.418 1071 K HA 0.076 4.397 4.320 0.002 0.000 0.195 1071 K C 1.359 178.030 176.600 0.119 0.000 1.035 1071 K CA 0.366 56.717 56.287 0.106 0.000 1.003 1071 K CB -0.236 32.302 32.500 0.062 0.000 0.793 1071 K HN 0.522 nan 8.250 nan 0.000 0.494 1072 R N 0.187 120.797 120.500 0.183 0.000 2.459 1072 R HA 0.536 4.877 4.340 0.002 0.000 0.281 1072 R C -0.188 176.183 176.300 0.119 0.000 1.050 1072 R CA 0.004 56.205 56.100 0.168 0.000 1.055 1072 R CB 1.165 31.613 30.300 0.246 0.000 1.045 1072 R HN 0.321 nan 8.270 nan 0.000 0.495 1073 A N 6.181 129.066 122.820 0.109 0.000 2.546 1073 A HA 0.178 4.500 4.320 0.002 0.000 0.243 1073 A C -1.993 175.662 177.584 0.119 0.000 1.063 1073 A CA -0.991 51.113 52.037 0.111 0.000 0.757 1073 A CB -0.300 18.767 19.000 0.111 0.000 0.991 1073 A HN 0.583 nan 8.150 nan 0.000 0.503 1074 P HA 0.045 nan 4.420 nan 0.000 0.266 1074 P C -0.176 177.254 177.300 0.216 0.000 1.195 1074 P CA 0.167 63.319 63.100 0.087 0.000 0.768 1074 P CB 0.865 32.541 31.700 -0.039 0.000 0.838 1075 S N 1.415 117.233 115.700 0.197 0.000 2.462 1075 S HA 0.286 4.757 4.470 0.002 0.000 0.294 1075 S C 1.320 176.145 174.600 0.375 0.000 1.144 1075 S CA -0.396 57.967 58.200 0.271 0.000 1.088 1075 S CB 0.335 63.675 63.200 0.233 0.000 1.009 1075 S HN 0.396 nan 8.310 nan 0.000 0.484 1076 T N 4.339 119.138 114.554 0.409 0.000 2.612 1076 T HA -0.099 4.252 4.350 0.002 0.000 0.259 1076 T C 1.263 176.164 174.700 0.335 0.000 1.065 1076 T CA 1.545 63.892 62.100 0.413 0.000 1.167 1076 T CB -0.717 68.319 68.868 0.280 0.000 0.863 1076 T HN 0.859 nan 8.240 nan 0.000 0.407 1077 W N 1.646 123.048 121.300 0.171 0.000 2.277 1077 W HA -0.277 4.384 4.660 0.001 0.000 0.327 1077 W C 2.079 178.727 176.519 0.214 0.000 1.284 1077 W CA 1.565 59.010 57.345 0.166 0.000 1.277 1077 W CB -0.840 28.607 29.460 -0.022 0.000 1.141 1077 W HN 0.188 nan 8.180 nan 0.000 0.482 1078 L N 0.417 121.884 121.223 0.407 0.000 2.012 1078 L HA -0.212 4.129 4.340 0.002 0.000 0.210 1078 L C 2.432 179.288 176.870 -0.024 0.000 1.073 1078 L CA 2.925 57.895 54.840 0.217 0.000 0.748 1078 L CB -1.458 40.767 42.059 0.276 0.000 0.891 1078 L HN -0.027 nan 8.230 nan 0.000 0.431 1079 T N -0.201 114.401 114.554 0.080 0.000 2.759 1079 T HA -0.193 4.158 4.350 0.002 0.000 0.269 1079 T C 1.856 176.505 174.700 -0.087 0.000 1.042 1079 T CA 1.391 63.529 62.100 0.064 0.000 1.140 1079 T CB -0.489 68.492 68.868 0.189 0.000 0.864 1079 T HN 0.558 nan 8.240 nan 0.000 0.455 1080 A N 0.287 123.054 122.820 -0.089 0.000 1.898 1080 A HA -0.066 4.255 4.320 0.002 0.000 0.216 1080 A C 2.098 179.454 177.584 -0.380 0.000 1.181 1080 A CA 1.322 53.214 52.037 -0.242 0.000 0.620 1080 A CB -0.934 17.933 19.000 -0.222 0.000 0.819 1080 A HN 0.533 nan 8.150 nan 0.000 0.442 1081 Y N 0.846 120.812 120.300 -0.557 0.000 2.145 1081 Y HA -0.167 4.384 4.550 0.001 0.000 0.286 1081 Y C 2.444 178.001 175.900 -0.572 0.000 1.145 1081 Y CA 1.535 59.251 58.100 -0.641 0.000 1.148 1081 Y CB -0.594 37.267 38.460 -0.998 0.000 0.981 1081 Y HN 0.066 nan 8.280 nan 0.000 0.507 1082 V N -0.971 118.509 119.914 -0.724 0.000 2.332 1082 V HA -0.324 3.797 4.120 0.002 0.000 0.248 1082 V C 2.469 178.013 176.094 -0.916 0.000 1.055 1082 V CA 1.752 63.406 62.300 -1.077 0.000 1.038 1082 V CB -1.074 29.935 31.823 -1.356 0.000 0.651 1082 V HN 0.300 nan 8.190 nan 0.000 0.450 1083 V N 1.144 120.724 119.914 -0.557 0.000 2.332 1083 V HA -0.312 3.809 4.120 0.002 0.000 0.248 1083 V C 2.496 178.439 176.094 -0.253 0.000 1.055 1083 V CA 2.570 64.686 62.300 -0.307 0.000 1.038 1083 V CB -0.845 30.855 31.823 -0.206 0.000 0.651 1083 V HN 0.817 nan 8.190 nan 0.000 0.450 1084 K N -0.303 119.886 120.400 -0.352 0.000 2.116 1084 K HA -0.043 4.278 4.320 0.002 0.000 0.203 1084 K C 1.903 178.435 176.600 -0.114 0.000 1.052 1084 K CA 1.394 57.547 56.287 -0.224 0.000 0.952 1084 K CB -0.561 31.774 32.500 -0.275 0.000 0.729 1084 K HN 0.243 nan 8.250 nan 0.000 0.446 1085 V N 0.964 120.693 119.914 -0.308 0.000 2.270 1085 V HA -0.175 3.946 4.120 0.002 0.000 0.245 1085 V C 2.128 178.295 176.094 0.122 0.000 1.043 1085 V CA 1.440 63.690 62.300 -0.083 0.000 1.014 1085 V CB -0.622 30.999 31.823 -0.338 0.000 0.645 1085 V HN 0.235 nan 8.190 nan 0.000 0.447 1086 F N 0.882 120.752 119.950 -0.133 0.000 2.333 1086 F HA -0.102 4.426 4.527 0.001 0.000 0.300 1086 F C 2.619 178.388 175.800 -0.052 0.000 1.083 1086 F CA 1.194 59.156 58.000 -0.062 0.000 1.395 1086 F CB -1.315 37.666 39.000 -0.032 0.000 1.056 1086 F HN 0.143 nan 8.300 nan 0.000 0.529 1087 S N 0.075 115.852 115.700 0.128 0.000 2.428 1087 S HA -0.045 4.426 4.470 0.002 0.000 0.230 1087 S C 2.569 177.195 174.600 0.043 0.000 1.014 1087 S CA 1.051 59.289 58.200 0.064 0.000 0.957 1087 S CB -0.596 62.620 63.200 0.027 0.000 0.784 1087 S HN 0.313 nan 8.310 nan 0.000 0.499 1088 L N 0.453 121.697 121.223 0.035 0.000 2.131 1088 L HA 0.525 4.867 4.340 0.002 0.000 0.206 1088 L C 2.182 179.060 176.870 0.014 0.000 1.087 1088 L CA 1.586 56.405 54.840 -0.036 0.000 0.767 1088 L CB -1.749 40.223 42.059 -0.145 0.000 0.917 1088 L HN 0.467 nan 8.230 nan 0.000 0.441 1089 A N -0.150 122.690 122.820 0.034 0.000 2.411 1089 A HA 0.418 4.739 4.320 0.002 0.000 0.251 1089 A C 1.730 179.280 177.584 -0.058 0.000 1.317 1089 A CA 0.738 52.776 52.037 0.002 0.000 0.904 1089 A CB -0.803 18.199 19.000 0.003 0.000 0.993 1089 A HN 1.487 nan 8.150 nan 0.000 0.504 1090 V N -3.291 116.604 119.914 -0.031 0.000 3.633 1090 V HA 0.200 4.321 4.120 0.002 0.000 0.283 1090 V C 0.420 176.489 176.094 -0.042 0.000 1.305 1090 V CA 0.774 63.038 62.300 -0.060 0.000 1.153 1090 V CB -0.595 31.210 31.823 -0.030 0.000 0.950 1090 V HN 0.464 nan 8.190 nan 0.000 0.432 1091 N N -0.114 118.577 118.700 -0.016 0.000 2.160 1091 N HA 0.395 5.136 4.740 0.002 0.000 0.226 1091 N C 0.855 176.358 175.510 -0.011 0.000 1.256 1091 N CA 0.211 53.258 53.050 -0.005 0.000 0.890 1091 N CB 1.436 39.942 38.487 0.032 0.000 1.116 1091 N HN 0.462 nan 8.380 nan 0.000 0.517 1092 L N -0.208 120.997 121.223 -0.030 0.000 2.586 1092 L HA 0.467 4.808 4.340 0.002 0.000 0.204 1092 L C 0.838 177.659 176.870 -0.081 0.000 1.053 1092 L CA 0.390 55.210 54.840 -0.035 0.000 0.856 1092 L CB 0.268 42.326 42.059 -0.002 0.000 1.192 1092 L HN -0.014 nan 8.230 nan 0.000 0.484 1093 I N -3.151 117.342 120.570 -0.129 0.000 3.354 1093 I HA 0.765 4.936 4.170 0.002 0.000 0.316 1093 I C -0.524 175.440 176.117 -0.255 0.000 1.182 1093 I CA -1.225 59.965 61.300 -0.183 0.000 0.942 1093 I CB 1.813 39.684 38.000 -0.214 0.000 1.299 1093 I HN -0.152 nan 8.210 nan 0.000 0.473 1094 A N 2.263 124.910 122.820 -0.287 0.000 2.425 1094 A HA 0.701 5.022 4.320 0.002 0.000 0.249 1094 A C -0.415 176.814 177.584 -0.590 0.000 1.084 1094 A CA 0.083 51.931 52.037 -0.315 0.000 0.781 1094 A CB -0.019 18.843 19.000 -0.230 0.000 1.019 1094 A HN 0.609 nan 8.150 nan 0.000 0.490 1095 I N 1.671 121.967 120.570 -0.457 0.000 2.610 1095 I HA 0.129 4.300 4.170 0.002 0.000 0.289 1095 I C -1.104 174.915 176.117 -0.164 0.000 1.163 1095 I CA -0.719 60.264 61.300 -0.529 0.000 1.044 1095 I CB 2.130 39.867 38.000 -0.439 0.000 1.251 1095 I HN 0.686 nan 8.210 nan 0.000 0.424 1096 D N 4.294 124.704 120.400 0.017 0.000 2.346 1096 D HA 0.035 4.676 4.640 0.002 0.000 0.260 1096 D C 1.268 177.619 176.300 0.085 0.000 1.252 1096 D CA 0.269 54.316 54.000 0.078 0.000 0.895 1096 D CB 1.271 42.158 40.800 0.145 0.000 1.097 1096 D HN 0.616 nan 8.370 nan 0.000 0.489 1097 S N 2.344 118.073 115.700 0.048 0.000 2.423 1097 S HA -0.231 4.240 4.470 0.002 0.000 0.231 1097 S C 1.988 176.632 174.600 0.073 0.000 1.014 1097 S CA 1.421 59.655 58.200 0.056 0.000 0.965 1097 S CB -0.446 62.773 63.200 0.032 0.000 0.785 1097 S HN 0.581 nan 8.310 nan 0.000 0.495 1098 Q N 1.002 120.842 119.800 0.068 0.000 2.291 1098 Q HA 0.184 4.525 4.340 0.002 0.000 0.205 1098 Q C 2.341 178.393 176.000 0.088 0.000 0.970 1098 Q CA 1.494 57.336 55.803 0.065 0.000 0.876 1098 Q CB -1.244 27.523 28.738 0.048 0.000 0.935 1098 Q HN 0.616 nan 8.270 nan 0.000 0.455 1099 V N -0.160 119.829 119.914 0.125 0.000 2.346 1099 V HA -0.128 3.994 4.120 0.002 0.000 0.244 1099 V C 2.351 178.575 176.094 0.217 0.000 1.037 1099 V CA 1.441 63.845 62.300 0.174 0.000 1.029 1099 V CB -0.300 31.672 31.823 0.248 0.000 0.663 1099 V HN 0.576 nan 8.190 nan 0.000 0.454 1100 L N -0.040 121.314 121.223 0.218 0.000 2.017 1100 L HA -0.156 4.185 4.340 0.002 0.000 0.208 1100 L C 2.420 179.368 176.870 0.130 0.000 1.073 1100 L CA 2.167 57.124 54.840 0.196 0.000 0.745 1100 L CB -0.761 41.404 42.059 0.177 0.000 0.894 1100 L HN 0.384 nan 8.230 nan 0.000 0.432 1101 c N -0.560 118.103 118.600 0.104 0.000 2.435 1101 c HA -0.010 4.561 4.570 0.002 0.000 0.279 1101 c C 2.704 176.850 174.090 0.094 0.000 1.321 1101 c CA 0.488 56.866 56.329 0.082 0.000 1.752 1101 c CB -1.935 40.613 42.510 0.064 0.000 1.959 1101 c HN 0.731 nan 8.230 nan 0.000 0.500 1102 G N 0.268 109.127 108.800 0.100 0.000 2.421 1102 G HA2 0.092 4.053 3.960 0.002 0.000 0.217 1102 G HA3 0.092 4.053 3.960 0.002 0.000 0.217 1102 G C 1.812 176.793 174.900 0.134 0.000 1.143 1102 G CA 0.900 46.059 45.100 0.099 0.000 0.784 1102 G HN 0.591 nan 8.290 nan 0.000 0.541 1103 A N 0.249 123.156 122.820 0.146 0.000 1.897 1103 A HA 0.168 4.489 4.320 0.002 0.000 0.215 1103 A C 2.556 180.274 177.584 0.223 0.000 1.181 1103 A CA 1.488 53.635 52.037 0.182 0.000 0.620 1103 A CB -0.555 18.581 19.000 0.226 0.000 0.821 1103 A HN 0.195 nan 8.150 nan 0.000 0.443 1104 V N 0.506 120.505 119.914 0.142 0.000 2.332 1104 V HA -0.274 3.847 4.120 0.002 0.000 0.248 1104 V C 3.181 179.358 176.094 0.139 0.000 1.055 1104 V CA 2.775 65.135 62.300 0.100 0.000 1.038 1104 V CB -1.284 30.573 31.823 0.056 0.000 0.651 1104 V HN 0.766 nan 8.190 nan 0.000 0.450 1105 K N -0.629 119.861 120.400 0.151 0.000 1.978 1105 K HA -0.331 3.990 4.320 0.002 0.000 0.214 1105 K C 1.835 178.555 176.600 0.200 0.000 1.049 1105 K CA 2.164 58.539 56.287 0.147 0.000 0.939 1105 K CB -1.729 30.849 32.500 0.130 0.000 0.721 1105 K HN 0.685 nan 8.250 nan 0.000 0.441 1106 W N 1.063 122.389 121.300 0.042 0.000 2.302 1106 W HA -0.234 4.427 4.660 0.001 0.000 0.320 1106 W C 1.840 178.398 176.519 0.066 0.000 1.241 1106 W CA 2.209 59.581 57.345 0.046 0.000 1.264 1106 W CB -0.342 29.140 29.460 0.036 0.000 1.154 1106 W HN 0.256 nan 8.180 nan 0.000 0.483 1107 L N 0.193 121.634 121.223 0.363 0.000 2.089 1107 L HA -0.333 4.008 4.340 0.002 0.000 0.213 1107 L C 2.214 179.131 176.870 0.079 0.000 1.079 1107 L CA 1.464 56.374 54.840 0.117 0.000 0.758 1107 L CB -0.875 41.236 42.059 0.088 0.000 0.891 1107 L HN 0.143 nan 8.230 nan 0.000 0.433 1108 I N -0.157 120.485 120.570 0.120 0.000 2.296 1108 I HA -0.153 4.018 4.170 0.002 0.000 0.242 1108 I C 2.586 178.707 176.117 0.008 0.000 1.087 1108 I CA 1.355 62.746 61.300 0.153 0.000 1.393 1108 I CB -1.473 36.599 38.000 0.119 0.000 1.093 1108 I HN 0.131 nan 8.210 nan 0.000 0.421 1109 L N 0.062 121.262 121.223 -0.038 0.000 2.627 1109 L HA 0.180 4.521 4.340 0.002 0.000 0.233 1109 L C 1.742 178.507 176.870 -0.175 0.000 1.144 1109 L CA 1.167 55.960 54.840 -0.077 0.000 0.892 1109 L CB -0.921 41.121 42.059 -0.028 0.000 1.039 1109 L HN 0.219 nan 8.230 nan 0.000 0.442 1110 E N -1.580 118.425 120.200 -0.325 0.000 2.576 1110 E HA 0.138 4.489 4.350 0.002 0.000 0.214 1110 E C 0.604 176.938 176.600 -0.442 0.000 0.859 1110 E CA 0.093 56.199 56.400 -0.490 0.000 1.399 1110 E CB 0.635 29.715 29.700 -1.033 0.000 1.374 1110 E HN 0.577 nan 8.360 nan 0.000 0.718 1111 K N 0.769 120.963 120.400 -0.342 0.000 2.501 1111 K HA 0.210 4.531 4.320 0.002 0.000 0.204 1111 K C 0.067 176.676 176.600 0.015 0.000 1.067 1111 K CA -0.046 56.153 56.287 -0.147 0.000 1.060 1111 K CB 1.402 33.819 32.500 -0.137 0.000 0.873 1111 K HN 0.009 nan 8.250 nan 0.000 0.540 1112 Q N 1.872 121.598 119.800 -0.124 0.000 2.431 1112 Q HA 0.320 4.661 4.340 0.002 0.000 0.249 1112 Q C -0.482 175.326 176.000 -0.320 0.000 1.025 1112 Q CA -0.188 55.357 55.803 -0.430 0.000 0.835 1112 Q CB 0.687 29.097 28.738 -0.546 0.000 1.207 1112 Q HN 0.140 nan 8.270 nan 0.000 0.490 1113 K N 3.729 123.942 120.400 -0.311 0.000 2.559 1113 K HA 0.029 4.350 4.320 0.002 0.000 0.279 1113 K C -2.014 174.465 176.600 -0.203 0.000 0.967 1113 K CA -0.429 55.726 56.287 -0.221 0.000 1.000 1113 K CB -0.811 31.557 32.500 -0.221 0.000 0.890 1113 K HN 0.559 nan 8.250 nan 0.000 0.501 1114 P HA -0.227 nan 4.420 nan 0.000 0.222 1114 P C 0.390 177.632 177.300 -0.097 0.000 1.139 1114 P CA 1.688 64.727 63.100 -0.102 0.000 0.790 1114 P CB 0.300 31.959 31.700 -0.068 0.000 0.757 1115 D N -3.394 116.938 120.400 -0.114 0.000 2.441 1115 D HA 0.141 4.782 4.640 0.002 0.000 0.210 1115 D C 1.160 177.395 176.300 -0.108 0.000 1.102 1115 D CA 0.527 54.484 54.000 -0.072 0.000 0.840 1115 D CB -0.284 40.511 40.800 -0.008 0.000 0.990 1115 D HN 0.156 nan 8.370 nan 0.000 0.505 1116 G N 0.089 108.740 108.800 -0.247 0.000 2.145 1116 G HA2 -0.124 3.837 3.960 0.002 0.000 0.176 1116 G HA3 -0.124 3.837 3.960 0.002 0.000 0.176 1116 G C -0.355 174.221 174.900 -0.540 0.000 1.013 1116 G CA -0.044 44.849 45.100 -0.344 0.000 0.689 1116 G HN 0.301 nan 8.290 nan 0.000 0.506 1117 V N 0.889 120.426 119.914 -0.627 0.000 2.409 1117 V HA 0.673 4.794 4.120 0.002 0.000 0.291 1117 V C 0.077 175.871 176.094 -0.500 0.000 1.020 1117 V CA -1.013 60.866 62.300 -0.702 0.000 0.848 1117 V CB 1.125 32.478 31.823 -0.783 0.000 0.990 1117 V HN 0.220 nan 8.190 nan 0.000 0.430 1118 F N 3.068 122.899 119.950 -0.198 0.000 2.427 1118 F HA 0.512 5.040 4.527 0.001 0.000 0.352 1118 F C 0.702 176.451 175.800 -0.085 0.000 1.100 1118 F CA -0.026 57.905 58.000 -0.114 0.000 1.191 1118 F CB 0.936 39.903 39.000 -0.054 0.000 1.128 1118 F HN 0.456 nan 8.300 nan 0.000 0.533 1119 Q N 1.151 121.018 119.800 0.113 0.000 2.345 1119 Q HA 0.409 4.750 4.340 0.002 0.000 0.268 1119 Q C -1.121 174.939 176.000 0.099 0.000 1.054 1119 Q CA -1.174 54.668 55.803 0.065 0.000 0.835 1119 Q CB 2.385 31.125 28.738 0.002 0.000 1.339 1119 Q HN 0.416 nan 8.270 nan 0.000 0.447 1120 E N 1.104 121.365 120.200 0.100 0.000 2.092 1120 E HA 0.146 4.497 4.350 0.002 0.000 0.271 1120 E C -0.857 175.798 176.600 0.091 0.000 0.919 1120 E CA -0.099 56.375 56.400 0.124 0.000 0.760 1120 E CB 0.754 30.533 29.700 0.132 0.000 1.106 1120 E HN 0.456 nan 8.360 nan 0.000 0.408 1121 D N 3.001 123.463 120.400 0.104 0.000 2.338 1121 D HA 0.178 4.819 4.640 0.002 0.000 0.208 1121 D C -0.204 176.151 176.300 0.092 0.000 0.997 1121 D CA 0.470 54.521 54.000 0.085 0.000 0.880 1121 D CB 0.606 41.455 40.800 0.082 0.000 0.980 1121 D HN 0.352 nan 8.370 nan 0.000 0.509 1122 A N 1.615 124.508 122.820 0.122 0.000 2.842 1122 A HA 0.517 4.838 4.320 0.002 0.000 0.339 1122 A C -2.586 175.059 177.584 0.102 0.000 1.177 1122 A CA -1.258 50.845 52.037 0.110 0.000 0.797 1122 A CB 0.596 19.678 19.000 0.136 0.000 1.094 1122 A HN -0.153 nan 8.150 nan 0.000 0.474 1123 P HA 0.139 nan 4.420 nan 0.000 0.270 1123 P C 0.353 177.664 177.300 0.019 0.000 1.216 1123 P CA 0.093 63.208 63.100 0.024 0.000 0.788 1123 P CB 0.488 32.180 31.700 -0.013 0.000 0.883 1124 V N -0.586 119.311 119.914 -0.029 0.000 2.785 1124 V HA 0.244 4.365 4.120 0.002 0.000 0.300 1124 V C 1.386 177.441 176.094 -0.065 0.000 1.062 1124 V CA -0.202 62.084 62.300 -0.024 0.000 1.029 1124 V CB 0.472 32.268 31.823 -0.045 0.000 1.024 1124 V HN 0.414 nan 8.190 nan 0.000 0.477 1125 I N 0.847 121.383 120.570 -0.056 0.000 2.546 1125 I HA -0.046 4.125 4.170 0.002 0.000 0.255 1125 I C 1.112 177.051 176.117 -0.297 0.000 1.163 1125 I CA 1.000 62.209 61.300 -0.152 0.000 1.457 1125 I CB -0.465 37.443 38.000 -0.152 0.000 1.092 1125 I HN 0.686 nan 8.210 nan 0.000 0.434 1126 H N 2.964 121.973 119.070 -0.102 0.000 2.652 1126 H HA 0.200 4.757 4.556 0.002 0.000 0.233 1126 H C 0.777 175.966 175.328 -0.232 0.000 1.762 1126 H CA -0.163 55.802 56.048 -0.138 0.000 1.285 1126 H CB 0.546 30.223 29.762 -0.143 0.000 1.668 1126 H HN 0.323 nan 8.280 nan 0.000 0.550 1127 Q N 1.069 120.771 119.800 -0.163 0.000 2.234 1127 Q HA -0.147 4.194 4.340 0.002 0.000 0.206 1127 Q C 1.743 177.576 176.000 -0.277 0.000 0.980 1127 Q CA 0.952 56.614 55.803 -0.235 0.000 0.869 1127 Q CB 0.196 28.836 28.738 -0.162 0.000 0.912 1127 Q HN 0.721 nan 8.270 nan 0.000 0.436 1128 E N 0.364 120.418 120.200 -0.244 0.000 2.516 1128 E HA -0.151 4.200 4.350 0.002 0.000 0.199 1128 E C 1.501 177.891 176.600 -0.350 0.000 1.069 1128 E CA 0.478 56.696 56.400 -0.303 0.000 0.876 1128 E CB -0.420 28.937 29.700 -0.571 0.000 0.843 1128 E HN 0.546 nan 8.360 nan 0.000 0.530 1129 M N -0.181 119.189 119.600 -0.384 0.000 2.428 1129 M HA 0.262 4.743 4.480 0.002 0.000 0.239 1129 M C 1.309 177.263 176.300 -0.577 0.000 1.121 1129 M CA 0.211 55.278 55.300 -0.390 0.000 1.019 1129 M CB -0.130 32.291 32.600 -0.299 0.000 1.485 1129 M HN 0.082 nan 8.290 nan 0.000 0.484 1130 I N -1.485 118.628 120.570 -0.762 0.000 3.637 1130 I HA 0.642 4.813 4.170 0.002 0.000 0.342 1130 I C 0.722 176.530 176.117 -0.516 0.000 1.545 1130 I CA -0.402 60.327 61.300 -0.952 0.000 1.126 1130 I CB -0.601 36.324 38.000 -1.792 0.000 1.375 1130 I HN 0.351 nan 8.210 nan 0.000 0.467 1131 G N 1.876 110.460 108.800 -0.361 0.000 2.549 1131 G HA2 -0.375 3.586 3.960 0.002 0.000 0.338 1131 G HA3 -0.375 3.586 3.960 0.002 0.000 0.338 1131 G C 0.909 175.309 174.900 -0.834 0.000 1.342 1131 G CA 0.398 45.246 45.100 -0.421 0.000 0.935 1131 G HN 0.719 nan 8.290 nan 0.000 0.534 1132 G N -1.030 106.896 108.800 -1.458 0.000 2.479 1132 G HA2 0.033 3.994 3.960 0.002 0.000 0.220 1132 G HA3 0.033 3.994 3.960 0.002 0.000 0.220 1132 G C 1.776 176.134 174.900 -0.903 0.000 1.115 1132 G CA 1.349 45.271 45.100 -1.963 0.000 0.757 1132 G HN 1.035 nan 8.290 nan 0.000 0.560 1133 L N 0.817 121.787 121.223 -0.421 0.000 2.556 1133 L HA 0.009 4.350 4.340 0.002 0.000 0.230 1133 L C 3.010 179.752 176.870 -0.212 0.000 1.163 1133 L CA 1.983 56.748 54.840 -0.126 0.000 0.819 1133 L CB -0.245 41.743 42.059 -0.119 0.000 0.939 1133 L HN 0.324 nan 8.230 nan 0.000 0.452 1134 R N -0.300 120.032 120.500 -0.280 0.000 2.200 1134 R HA 0.187 4.528 4.340 0.002 0.000 0.208 1134 R C 1.223 177.470 176.300 -0.088 0.000 1.033 1134 R CA 0.838 56.825 56.100 -0.189 0.000 1.000 1134 R CB -2.288 27.916 30.300 -0.160 0.000 0.906 1134 R HN 0.629 nan 8.270 nan 0.000 0.462 1135 N N 1.082 119.738 118.700 -0.074 0.000 2.374 1135 N HA 0.190 4.931 4.740 0.002 0.000 0.269 1135 N C 1.214 176.723 175.510 -0.001 0.000 1.310 1135 N CA 0.609 53.655 53.050 -0.006 0.000 0.877 1135 N CB -0.988 37.496 38.487 -0.005 0.000 1.096 1135 N HN 0.866 nan 8.380 nan 0.000 0.484 1136 N N 0.462 119.163 118.700 0.002 0.000 2.417 1136 N HA -0.061 4.680 4.740 0.002 0.000 0.187 1136 N C 1.063 176.585 175.510 0.021 0.000 1.027 1136 N CA 1.477 54.531 53.050 0.006 0.000 0.891 1136 N CB -1.068 37.421 38.487 0.002 0.000 0.956 1136 N HN 1.281 nan 8.380 nan 0.000 0.442 1137 N N -0.853 117.864 118.700 0.030 0.000 2.524 1137 N HA 0.530 5.271 4.740 0.002 0.000 0.283 1137 N C 0.917 176.461 175.510 0.057 0.000 1.142 1137 N CA 0.780 53.854 53.050 0.040 0.000 0.984 1137 N CB -0.150 38.362 38.487 0.040 0.000 1.155 1137 N HN 1.420 nan 8.380 nan 0.000 0.467 1138 E N -2.179 118.056 120.200 0.058 0.000 2.328 1138 E HA -0.206 4.145 4.350 0.002 0.000 0.233 1138 E C 1.441 178.095 176.600 0.090 0.000 1.219 1138 E CA 2.504 58.948 56.400 0.073 0.000 0.717 1138 E CB -2.856 26.883 29.700 0.065 0.000 1.210 1138 E HN 1.670 nan 8.360 nan 0.000 0.381 1139 K N 0.285 120.732 120.400 0.078 0.000 2.002 1139 K HA -0.179 4.142 4.320 0.002 0.000 0.209 1139 K C 2.017 178.675 176.600 0.096 0.000 1.048 1139 K CA 1.849 58.181 56.287 0.076 0.000 0.930 1139 K CB -0.452 32.077 32.500 0.049 0.000 0.714 1139 K HN 0.610 nan 8.250 nan 0.000 0.438 1140 D N 0.148 120.609 120.400 0.102 0.000 2.123 1140 D HA -0.135 4.506 4.640 0.002 0.000 0.196 1140 D C 2.068 178.468 176.300 0.166 0.000 0.992 1140 D CA 1.393 55.449 54.000 0.094 0.000 0.833 1140 D CB -0.117 40.741 40.800 0.096 0.000 0.954 1140 D HN 0.281 nan 8.370 nan 0.000 0.455 1141 M N 0.773 120.524 119.600 0.252 0.000 2.067 1141 M HA -0.084 4.397 4.480 0.002 0.000 0.260 1141 M C 2.377 178.776 176.300 0.165 0.000 1.069 1141 M CA 0.959 56.422 55.300 0.270 0.000 1.117 1141 M CB -1.185 31.513 32.600 0.162 0.000 1.334 1141 M HN -0.022 nan 8.290 nan 0.000 0.407 1142 A N 0.458 123.353 122.820 0.125 0.000 1.841 1142 A HA -0.204 4.117 4.320 0.002 0.000 0.216 1142 A C 2.220 179.898 177.584 0.157 0.000 1.199 1142 A CA 1.846 53.949 52.037 0.109 0.000 0.621 1142 A CB -1.268 17.822 19.000 0.151 0.000 0.835 1142 A HN 0.428 nan 8.150 nan 0.000 0.445 1143 L N -0.120 121.208 121.223 0.175 0.000 2.013 1143 L HA -0.173 4.168 4.340 0.002 0.000 0.212 1143 L C 2.461 179.483 176.870 0.253 0.000 1.073 1143 L CA 2.983 57.965 54.840 0.236 0.000 0.753 1143 L CB -1.272 40.905 42.059 0.196 0.000 0.890 1143 L HN 0.430 nan 8.230 nan 0.000 0.432 1144 T N -0.092 114.590 114.554 0.212 0.000 2.720 1144 T HA -0.197 4.154 4.350 0.002 0.000 0.268 1144 T C 1.886 176.714 174.700 0.213 0.000 1.037 1144 T CA 1.510 63.771 62.100 0.269 0.000 1.144 1144 T CB -0.576 68.384 68.868 0.154 0.000 0.864 1144 T HN 0.572 nan 8.240 nan 0.000 0.444 1145 A N 0.804 123.714 122.820 0.150 0.000 1.933 1145 A HA -0.017 4.304 4.320 0.002 0.000 0.218 1145 A C 1.997 179.596 177.584 0.024 0.000 1.175 1145 A CA 1.306 53.380 52.037 0.061 0.000 0.628 1145 A CB -0.890 18.107 19.000 -0.005 0.000 0.814 1145 A HN 0.496 nan 8.150 nan 0.000 0.444 1146 F N 0.838 120.756 119.950 -0.054 0.000 2.075 1146 F HA -0.154 4.374 4.527 0.001 0.000 0.297 1146 F C 2.244 177.981 175.800 -0.104 0.000 1.113 1146 F CA 2.040 60.006 58.000 -0.057 0.000 1.218 1146 F CB -0.507 38.512 39.000 0.032 0.000 0.984 1146 F HN 0.022 nan 8.300 nan 0.000 0.472 1147 V N 0.595 120.388 119.914 -0.202 0.000 2.287 1147 V HA -0.300 3.821 4.120 0.002 0.000 0.248 1147 V C 2.439 178.278 176.094 -0.425 0.000 1.053 1147 V CA 1.870 63.889 62.300 -0.468 0.000 1.027 1147 V CB -0.958 30.450 31.823 -0.693 0.000 0.646 1147 V HN 0.448 nan 8.190 nan 0.000 0.447 1148 L N -0.246 120.851 121.223 -0.211 0.000 1.990 1148 L HA -0.211 4.130 4.340 0.002 0.000 0.213 1148 L C 2.306 179.079 176.870 -0.163 0.000 1.072 1148 L CA 2.026 56.808 54.840 -0.096 0.000 0.755 1148 L CB -0.521 41.544 42.059 0.008 0.000 0.889 1148 L HN 0.173 nan 8.230 nan 0.000 0.432 1149 I N -1.019 119.437 120.570 -0.189 0.000 2.194 1149 I HA -0.311 3.860 4.170 0.002 0.000 0.246 1149 I C 2.545 178.563 176.117 -0.166 0.000 1.093 1149 I CA 1.482 62.692 61.300 -0.151 0.000 1.355 1149 I CB -1.667 36.327 38.000 -0.011 0.000 1.046 1149 I HN 0.273 nan 8.210 nan 0.000 0.413 1150 S N 0.941 116.456 115.700 -0.308 0.000 2.338 1150 S HA -0.085 4.386 4.470 0.002 0.000 0.218 1150 S C 2.102 176.593 174.600 -0.181 0.000 1.032 1150 S CA 0.979 59.006 58.200 -0.287 0.000 0.999 1150 S CB -0.469 62.469 63.200 -0.437 0.000 0.905 1150 S HN 0.374 nan 8.310 nan 0.000 0.439 1151 L N 1.329 122.439 121.223 -0.188 0.000 2.211 1151 L HA -0.292 4.049 4.340 0.002 0.000 0.216 1151 L C 3.113 179.940 176.870 -0.071 0.000 1.092 1151 L CA 1.844 56.618 54.840 -0.110 0.000 0.767 1151 L CB -1.106 40.900 42.059 -0.088 0.000 0.894 1151 L HN 0.481 nan 8.230 nan 0.000 0.437 1152 Q N 0.121 119.870 119.800 -0.084 0.000 2.089 1152 Q HA -0.105 4.236 4.340 0.002 0.000 0.195 1152 Q C 2.305 178.286 176.000 -0.031 0.000 0.963 1152 Q CA 1.419 57.184 55.803 -0.063 0.000 0.834 1152 Q CB -1.169 27.508 28.738 -0.102 0.000 0.906 1152 Q HN 0.631 nan 8.270 nan 0.000 0.452 1153 E N 0.277 120.462 120.200 -0.024 0.000 2.265 1153 E HA 0.269 4.620 4.350 0.002 0.000 0.196 1153 E C 1.960 178.559 176.600 -0.001 0.000 0.996 1153 E CA 1.568 57.974 56.400 0.010 0.000 0.832 1153 E CB -0.518 29.194 29.700 0.020 0.000 0.756 1153 E HN 1.029 nan 8.360 nan 0.000 0.491 1154 A N -0.811 121.996 122.820 -0.022 0.000 2.348 1154 A HA 0.481 4.802 4.320 0.002 0.000 0.224 1154 A C 2.282 179.865 177.584 -0.002 0.000 1.227 1154 A CA 1.269 53.301 52.037 -0.009 0.000 0.885 1154 A CB -0.164 18.825 19.000 -0.019 0.000 0.933 1154 A HN 0.566 nan 8.150 nan 0.000 0.506 1155 K N -0.094 120.301 120.400 -0.008 0.000 1.970 1155 K HA -0.197 4.124 4.320 0.002 0.000 0.225 1155 K C 1.872 178.475 176.600 0.005 0.000 1.045 1155 K CA 2.639 58.924 56.287 -0.003 0.000 1.002 1155 K CB -2.052 30.441 32.500 -0.010 0.000 0.743 1155 K HN 0.776 nan 8.250 nan 0.000 0.445 1156 D N 0.703 121.107 120.400 0.006 0.000 2.218 1156 D HA -0.171 4.470 4.640 0.002 0.000 0.194 1156 D C 2.031 178.337 176.300 0.011 0.000 1.007 1156 D CA 1.994 55.999 54.000 0.009 0.000 0.879 1156 D CB -0.518 40.289 40.800 0.012 0.000 0.918 1156 D HN 0.551 nan 8.370 nan 0.000 0.449 1157 I N -0.363 120.215 120.570 0.014 0.000 2.113 1157 I HA -0.158 4.013 4.170 0.002 0.000 0.238 1157 I C 2.034 178.162 176.117 0.019 0.000 1.070 1157 I CA 1.251 62.560 61.300 0.016 0.000 1.332 1157 I CB -0.073 37.939 38.000 0.021 0.000 1.044 1157 I HN 0.372 nan 8.210 nan 0.000 0.402 1158 c N 0.923 119.535 118.600 0.021 0.000 2.693 1158 c HA 0.195 4.766 4.570 0.002 0.000 0.286 1158 c C 2.690 176.793 174.090 0.021 0.000 1.277 1158 c CA 0.338 56.682 56.329 0.025 0.000 1.705 1158 c CB -1.349 41.180 42.510 0.032 0.000 1.879 1158 c HN 0.564 nan 8.230 nan 0.000 0.607 1159 E N 1.589 121.798 120.200 0.015 0.000 2.114 1159 E HA -0.241 4.111 4.350 0.002 0.000 0.199 1159 E C 1.820 178.429 176.600 0.014 0.000 1.008 1159 E CA 2.140 58.548 56.400 0.012 0.000 0.810 1159 E CB -0.607 29.099 29.700 0.008 0.000 0.739 1159 E HN 0.834 nan 8.360 nan 0.000 0.456 1160 E N -1.166 119.043 120.200 0.014 0.000 2.474 1160 E HA 0.312 4.663 4.350 0.002 0.000 0.194 1160 E C 2.059 178.669 176.600 0.017 0.000 1.041 1160 E CA 1.188 57.596 56.400 0.014 0.000 0.874 1160 E CB -0.675 29.031 29.700 0.011 0.000 0.914 1160 E HN 0.798 nan 8.360 nan 0.000 0.498 1161 Q N -0.485 119.328 119.800 0.021 0.000 2.297 1161 Q HA 0.456 4.797 4.340 0.002 0.000 0.203 1161 Q C 1.357 177.375 176.000 0.030 0.000 0.931 1161 Q CA 0.958 56.776 55.803 0.026 0.000 0.885 1161 Q CB 0.058 28.814 28.738 0.030 0.000 0.991 1161 Q HN 0.465 nan 8.270 nan 0.000 0.498 1162 V N 2.572 122.505 119.914 0.031 0.000 2.394 1162 V HA 0.170 4.291 4.120 0.002 0.000 0.282 1162 V C 0.781 176.892 176.094 0.028 0.000 1.031 1162 V CA -0.172 62.149 62.300 0.035 0.000 0.881 1162 V CB 1.380 33.228 31.823 0.042 0.000 0.982 1162 V HN 0.798 nan 8.190 nan 0.000 0.451 1163 N N 4.105 122.822 118.700 0.027 0.000 2.135 1163 N HA -0.158 4.583 4.740 0.002 0.000 0.186 1163 N C 1.713 177.234 175.510 0.020 0.000 1.027 1163 N CA 1.786 54.849 53.050 0.020 0.000 0.849 1163 N CB -0.625 37.873 38.487 0.018 0.000 1.002 1163 N HN 0.620 nan 8.380 nan 0.000 0.425 1164 S N 0.531 116.246 115.700 0.025 0.000 2.423 1164 S HA -0.019 4.452 4.470 0.002 0.000 0.231 1164 S C 1.941 176.561 174.600 0.032 0.000 1.014 1164 S CA 0.509 58.723 58.200 0.024 0.000 0.965 1164 S CB -0.837 62.379 63.200 0.026 0.000 0.785 1164 S HN 0.259 nan 8.310 nan 0.000 0.495 1165 L N 3.310 124.556 121.223 0.038 0.000 2.030 1165 L HA -0.097 4.244 4.340 0.002 0.000 0.222 1165 L C -1.007 175.882 176.870 0.031 0.000 1.082 1165 L CA 2.287 57.151 54.840 0.040 0.000 0.785 1165 L CB -1.581 40.497 42.059 0.031 0.000 0.895 1165 L HN 0.184 nan 8.230 nan 0.000 0.439 1166 P HA -0.069 nan 4.420 nan 0.000 0.215 1166 P C 1.593 178.898 177.300 0.010 0.000 1.157 1166 P CA 1.868 64.975 63.100 0.011 0.000 0.863 1166 P CB -0.413 31.291 31.700 0.007 0.000 0.787 1167 G N -0.862 107.943 108.800 0.008 0.000 2.448 1167 G HA2 -0.203 3.758 3.960 0.002 0.000 0.218 1167 G HA3 -0.203 3.758 3.960 0.002 0.000 0.218 1167 G C 1.801 176.702 174.900 0.001 0.000 1.135 1167 G CA 0.891 45.991 45.100 0.000 0.000 0.784 1167 G HN 0.297 nan 8.290 nan 0.000 0.543 1168 S N 0.683 116.394 115.700 0.018 0.000 2.351 1168 S HA -0.134 4.337 4.470 0.002 0.000 0.220 1168 S C 2.405 177.037 174.600 0.053 0.000 1.035 1168 S CA 1.386 59.609 58.200 0.038 0.000 1.031 1168 S CB -0.324 62.938 63.200 0.104 0.000 0.928 1168 S HN 0.313 nan 8.310 nan 0.000 0.433 1169 I N 1.390 121.996 120.570 0.060 0.000 2.335 1169 I HA -0.143 4.028 4.170 0.002 0.000 0.251 1169 I C 2.565 178.697 176.117 0.025 0.000 1.129 1169 I CA 1.418 62.749 61.300 0.053 0.000 1.402 1169 I CB -0.728 37.285 38.000 0.020 0.000 1.069 1169 I HN 0.337 nan 8.210 nan 0.000 0.424 1170 T N 0.497 115.056 114.554 0.009 0.000 2.698 1170 T HA -0.160 4.191 4.350 0.002 0.000 0.260 1170 T C 2.426 177.125 174.700 -0.001 0.000 1.044 1170 T CA 2.034 64.134 62.100 -0.001 0.000 1.149 1170 T CB -0.458 68.407 68.868 -0.006 0.000 0.864 1170 T HN 0.467 nan 8.240 nan 0.000 0.419 1171 K N 1.412 121.804 120.400 -0.014 0.000 2.063 1171 K HA 0.179 4.500 4.320 0.002 0.000 0.208 1171 K C 2.494 179.083 176.600 -0.019 0.000 1.048 1171 K CA 1.754 58.026 56.287 -0.026 0.000 0.928 1171 K CB -1.379 31.085 32.500 -0.060 0.000 0.713 1171 K HN 0.464 nan 8.250 nan 0.000 0.442 1172 A N 0.667 123.463 122.820 -0.041 0.000 1.968 1172 A HA 0.257 4.578 4.320 0.002 0.000 0.217 1172 A C 2.761 180.394 177.584 0.081 0.000 1.169 1172 A CA 1.516 53.537 52.037 -0.027 0.000 0.638 1172 A CB -0.808 18.171 19.000 -0.035 0.000 0.812 1172 A HN 0.643 nan 8.150 nan 0.000 0.446 1173 G N -0.306 108.528 108.800 0.057 0.000 2.443 1173 G HA2 -0.170 3.791 3.960 0.002 0.000 0.219 1173 G HA3 -0.170 3.791 3.960 0.002 0.000 0.219 1173 G C 1.078 176.010 174.900 0.052 0.000 1.131 1173 G CA 1.084 46.213 45.100 0.048 0.000 0.775 1173 G HN 0.443 nan 8.290 nan 0.000 0.547 1174 D N 0.253 120.686 120.400 0.056 0.000 2.084 1174 D HA -0.099 4.542 4.640 0.002 0.000 0.196 1174 D C 1.970 178.314 176.300 0.072 0.000 0.985 1174 D CA 0.403 54.429 54.000 0.043 0.000 0.826 1174 D CB -0.498 40.323 40.800 0.034 0.000 0.978 1174 D HN 0.242 nan 8.370 nan 0.000 0.456 1175 F N 1.793 121.733 119.950 -0.017 0.000 2.085 1175 F HA -0.275 4.254 4.527 0.002 0.000 0.299 1175 F C 2.223 178.039 175.800 0.025 0.000 1.096 1175 F CA 1.463 59.460 58.000 -0.006 0.000 1.227 1175 F CB -0.317 38.669 39.000 -0.024 0.000 0.983 1175 F HN -0.088 nan 8.300 nan 0.000 0.482 1176 L N -0.187 121.155 121.223 0.198 0.000 2.017 1176 L HA -0.236 4.105 4.340 0.002 0.000 0.208 1176 L C 2.531 179.461 176.870 0.099 0.000 1.073 1176 L CA 2.115 57.047 54.840 0.155 0.000 0.745 1176 L CB -0.897 41.275 42.059 0.189 0.000 0.894 1176 L HN 0.270 nan 8.230 nan 0.000 0.432 1177 E N 0.261 120.482 120.200 0.035 0.000 2.208 1177 E HA -0.168 4.183 4.350 0.002 0.000 0.193 1177 E C 2.164 178.752 176.600 -0.021 0.000 0.988 1177 E CA 0.846 57.238 56.400 -0.013 0.000 0.828 1177 E CB 0.128 29.786 29.700 -0.070 0.000 0.763 1177 E HN 0.436 nan 8.360 nan 0.000 0.478 1178 A N 1.416 124.193 122.820 -0.072 0.000 1.933 1178 A HA -0.136 4.185 4.320 0.002 0.000 0.218 1178 A C 1.558 179.067 177.584 -0.125 0.000 1.175 1178 A CA 1.458 53.431 52.037 -0.107 0.000 0.628 1178 A CB -0.169 18.739 19.000 -0.153 0.000 0.814 1178 A HN 0.282 nan 8.150 nan 0.000 0.444 1179 N N -2.313 116.275 118.700 -0.187 0.000 2.204 1179 N HA 0.094 4.835 4.740 0.002 0.000 0.219 1179 N C 0.777 176.262 175.510 -0.040 0.000 1.151 1179 N CA -0.063 52.888 53.050 -0.165 0.000 0.867 1179 N CB -0.173 38.107 38.487 -0.344 0.000 1.043 1179 N HN 0.601 nan 8.380 nan 0.000 0.516 1180 Y N 2.428 122.667 120.300 -0.103 0.000 2.097 1180 Y HA -0.331 4.219 4.550 0.002 0.000 0.282 1180 Y C 2.885 178.772 175.900 -0.022 0.000 1.152 1180 Y CA 2.818 60.890 58.100 -0.047 0.000 1.136 1180 Y CB -0.131 38.313 38.460 -0.028 0.000 0.975 1180 Y HN 0.101 nan 8.280 nan 0.000 0.498 1181 M N -0.117 119.624 119.600 0.236 0.000 2.260 1181 M HA -0.289 4.192 4.480 0.002 0.000 0.261 1181 M C 1.682 178.005 176.300 0.040 0.000 1.066 1181 M CA 2.746 58.134 55.300 0.147 0.000 1.082 1181 M CB -1.970 30.689 32.600 0.097 0.000 1.388 1181 M HN 0.603 nan 8.290 nan 0.000 0.419 1182 N N -0.041 118.658 118.700 -0.002 0.000 2.250 1182 N HA 0.200 4.941 4.740 0.002 0.000 0.181 1182 N C 0.191 175.669 175.510 -0.053 0.000 1.017 1182 N CA 0.034 53.067 53.050 -0.029 0.000 0.866 1182 N CB -0.178 38.285 38.487 -0.041 0.000 0.985 1182 N HN 0.655 nan 8.380 nan 0.000 0.429 1183 L N 1.360 122.519 121.223 -0.107 0.000 2.628 1183 L HA -0.140 4.201 4.340 0.002 0.000 0.292 1183 L C 1.295 178.116 176.870 -0.082 0.000 1.250 1183 L CA 0.411 55.176 54.840 -0.126 0.000 0.892 1183 L CB 0.055 41.957 42.059 -0.262 0.000 1.138 1183 L HN 0.394 nan 8.230 nan 0.000 0.502 1184 Q N 5.068 124.843 119.800 -0.042 0.000 2.165 1184 Q HA 0.325 4.666 4.340 0.002 0.000 0.245 1184 Q C 0.298 176.301 176.000 0.006 0.000 0.841 1184 Q CA -0.165 55.630 55.803 -0.014 0.000 1.078 1184 Q CB 0.520 29.257 28.738 -0.001 0.000 1.169 1184 Q HN 0.747 nan 8.270 nan 0.000 0.475 1185 R N -1.014 119.486 120.500 0.000 0.000 2.604 1185 R HA 0.443 4.784 4.340 0.002 0.000 0.281 1185 R C 0.349 176.670 176.300 0.035 0.000 1.020 1185 R CA -0.151 55.976 56.100 0.046 0.000 0.899 1185 R CB 2.025 32.378 30.300 0.088 0.000 1.205 1185 R HN 0.273 nan 8.270 nan 0.000 0.450 1186 S N 1.152 116.909 115.700 0.094 0.000 2.348 1186 S HA -0.224 4.247 4.470 0.002 0.000 0.221 1186 S C 1.585 176.196 174.600 0.018 0.000 1.033 1186 S CA 1.423 59.693 58.200 0.116 0.000 1.010 1186 S CB -0.359 62.993 63.200 0.252 0.000 0.891 1186 S HN 0.661 nan 8.310 nan 0.000 0.442 1187 Y N 2.881 123.190 120.300 0.015 0.000 2.040 1187 Y HA -0.276 4.274 4.550 0.002 0.000 0.275 1187 Y C 2.475 178.331 175.900 -0.075 0.000 1.171 1187 Y CA 2.144 60.241 58.100 -0.006 0.000 1.123 1187 Y CB -1.147 37.332 38.460 0.032 0.000 0.963 1187 Y HN 0.240 nan 8.280 nan 0.000 0.493 1188 T N 0.369 114.872 114.554 -0.085 0.000 3.072 1188 T HA -0.053 4.298 4.350 0.002 0.000 0.266 1188 T C 1.977 176.520 174.700 -0.260 0.000 1.127 1188 T CA 1.094 63.087 62.100 -0.179 0.000 1.107 1188 T CB -0.793 68.072 68.868 -0.005 0.000 0.910 1188 T HN 0.406 nan 8.240 nan 0.000 0.513 1189 V N 0.932 120.678 119.914 -0.280 0.000 2.426 1189 V HA 0.411 4.532 4.120 0.002 0.000 0.242 1189 V C 2.720 178.646 176.094 -0.280 0.000 1.036 1189 V CA 1.615 63.697 62.300 -0.363 0.000 1.044 1189 V CB -1.311 30.330 31.823 -0.303 0.000 0.688 1189 V HN 0.428 nan 8.190 nan 0.000 0.462 1190 A N 0.111 122.626 122.820 -0.509 0.000 1.969 1190 A HA 0.078 4.399 4.320 0.002 0.000 0.218 1190 A C 2.388 179.853 177.584 -0.198 0.000 1.169 1190 A CA 2.798 54.506 52.037 -0.550 0.000 0.635 1190 A CB -0.822 17.520 19.000 -1.096 0.000 0.810 1190 A HN 1.308 nan 8.150 nan 0.000 0.445 1191 I N -1.251 119.082 120.570 -0.395 0.000 2.286 1191 I HA 0.268 4.439 4.170 0.002 0.000 0.245 1191 I C 2.672 178.631 176.117 -0.263 0.000 1.104 1191 I CA 2.076 63.048 61.300 -0.547 0.000 1.397 1191 I CB -1.712 35.791 38.000 -0.829 0.000 1.072 1191 I HN 0.512 nan 8.210 nan 0.000 0.417 1192 A N 0.553 123.293 122.820 -0.134 0.000 2.119 1192 A HA 0.316 4.637 4.320 0.002 0.000 0.216 1192 A C 2.519 180.230 177.584 0.212 0.000 1.152 1192 A CA 1.367 53.430 52.037 0.043 0.000 0.708 1192 A CB -1.228 17.808 19.000 0.059 0.000 0.805 1192 A HN 0.857 nan 8.150 nan 0.000 0.460 1193 G N -0.887 108.054 108.800 0.235 0.000 2.464 1193 G HA2 -0.245 3.716 3.960 0.002 0.000 0.214 1193 G HA3 -0.245 3.716 3.960 0.002 0.000 0.214 1193 G C 1.487 176.316 174.900 -0.118 0.000 1.218 1193 G CA 1.134 46.303 45.100 0.115 0.000 0.794 1193 G HN 0.534 nan 8.290 nan 0.000 0.542 1194 Y N 2.550 122.754 120.300 -0.161 0.000 2.241 1194 Y HA 0.122 4.673 4.550 0.002 0.000 0.286 1194 Y C 2.092 177.948 175.900 -0.073 0.000 1.166 1194 Y CA 0.229 58.270 58.100 -0.098 0.000 1.203 1194 Y CB -0.752 37.743 38.460 0.059 0.000 0.977 1194 Y HN 0.351 nan 8.280 nan 0.000 0.529 1204 G N 0.653 109.439 108.800 -0.023 0.000 2.622 1204 G HA2 -0.275 3.686 3.960 0.002 0.000 0.307 1204 G HA3 -0.275 3.686 3.960 0.002 0.000 0.307 1204 G C -0.326 174.579 174.900 0.008 0.000 1.226 1204 G CA 1.617 46.713 45.100 -0.008 0.000 0.997 1204 G HN 1.199 nan 8.290 nan 0.000 0.551 1205 P HA 0.099 nan 4.420 nan 0.000 0.214 1205 P C 2.664 179.995 177.300 0.051 0.000 1.162 1205 P CA 3.418 66.538 63.100 0.033 0.000 0.871 1205 P CB -0.688 31.029 31.700 0.028 0.000 0.783 1206 L N 0.605 121.840 121.223 0.019 0.000 2.034 1206 L HA -0.186 4.155 4.340 0.002 0.000 0.217 1206 L C 3.172 180.041 176.870 -0.001 0.000 1.077 1206 L CA 3.828 58.667 54.840 -0.001 0.000 0.769 1206 L CB -2.481 39.486 42.059 -0.153 0.000 0.890 1206 L HN 0.129 nan 8.230 nan 0.000 0.435 1207 L N -0.840 120.367 121.223 -0.028 0.000 2.313 1207 L HA 0.156 4.497 4.340 0.002 0.000 0.214 1207 L C 2.474 179.433 176.870 0.148 0.000 1.119 1207 L CA 2.399 57.255 54.840 0.027 0.000 0.809 1207 L CB -2.698 39.347 42.059 -0.023 0.000 0.933 1207 L HN 0.932 nan 8.230 nan 0.000 0.449 1208 N N 0.135 118.910 118.700 0.125 0.000 2.461 1208 N HA 0.270 5.011 4.740 0.002 0.000 0.188 1208 N C 1.525 177.145 175.510 0.184 0.000 1.134 1208 N CA 0.997 54.130 53.050 0.137 0.000 0.878 1208 N CB -0.400 38.139 38.487 0.087 0.000 0.972 1208 N HN 0.893 nan 8.380 nan 0.000 0.456 1209 K N -0.403 120.145 120.400 0.247 0.000 2.861 1209 K HA 0.529 4.850 4.320 0.002 0.000 0.210 1209 K C 0.477 177.318 176.600 0.402 0.000 1.112 1209 K CA -0.418 56.030 56.287 0.268 0.000 1.076 1209 K CB -0.980 31.658 32.500 0.229 0.000 0.853 1209 K HN 0.510 nan 8.250 nan 0.000 0.463 1210 F N -0.677 119.466 119.950 0.321 0.000 2.514 1210 F HA 0.323 4.851 4.527 0.002 0.000 0.281 1210 F C 1.379 177.545 175.800 0.611 0.000 1.060 1210 F CA 0.082 58.345 58.000 0.439 0.000 1.397 1210 F CB 0.565 39.754 39.000 0.317 0.000 1.129 1210 F HN 0.073 nan 8.300 nan 0.000 0.620 1211 L N 0.191 121.654 121.223 0.399 0.000 2.376 1211 L HA -0.020 4.321 4.340 0.002 0.000 0.219 1211 L C 2.393 179.268 176.870 0.009 0.000 1.133 1211 L CA 1.578 56.517 54.840 0.165 0.000 0.816 1211 L CB -1.046 41.116 42.059 0.172 0.000 0.933 1211 L HN 0.448 nan 8.230 nan 0.000 0.449 1212 T N -2.626 111.968 114.554 0.066 0.000 3.054 1212 T HA -0.059 4.292 4.350 0.002 0.000 0.259 1212 T C 1.843 176.531 174.700 -0.021 0.000 1.092 1212 T CA 1.211 63.318 62.100 0.013 0.000 1.121 1212 T CB -0.152 68.746 68.868 0.050 0.000 0.912 1212 T HN 0.059 nan 8.240 nan 0.000 0.489 1213 T N 1.814 116.393 114.554 0.040 0.000 3.023 1213 T HA 0.419 4.770 4.350 0.002 0.000 0.266 1213 T C 1.319 175.919 174.700 -0.166 0.000 1.093 1213 T CA 0.493 62.635 62.100 0.070 0.000 1.129 1213 T CB -0.233 68.829 68.868 0.323 0.000 0.899 1213 T HN 0.592 nan 8.240 nan 0.000 0.491 1214 A N 2.079 124.552 122.820 -0.578 0.000 2.438 1214 A HA 0.525 4.846 4.320 0.002 0.000 0.280 1214 A C 0.759 178.050 177.584 -0.488 0.000 1.160 1214 A CA -0.562 50.924 52.037 -0.917 0.000 0.821 1214 A CB -0.587 17.694 19.000 -1.199 0.000 1.101 1214 A HN 0.434 nan 8.150 nan 0.000 0.515 1215 K N 2.198 122.353 120.400 -0.410 0.000 2.319 1215 K HA 0.403 4.724 4.320 0.002 0.000 0.277 1215 K C 0.805 177.231 176.600 -0.289 0.000 1.111 1215 K CA 1.498 57.614 56.287 -0.284 0.000 1.093 1215 K CB -1.764 30.582 32.500 -0.256 0.000 0.910 1215 K HN 2.217 nan 8.250 nan 0.000 0.452 1216 D N -0.092 120.177 120.400 -0.219 0.000 3.046 1216 D HA 0.021 4.662 4.640 0.002 0.000 0.210 1216 D C 1.163 177.342 176.300 -0.201 0.000 1.124 1216 D CA 2.654 56.547 54.000 -0.177 0.000 0.986 1216 D CB -2.632 38.078 40.800 -0.150 0.000 1.118 1216 D HN 2.485 nan 8.370 nan 0.000 0.416 1217 K N -4.629 115.597 120.400 -0.289 0.000 3.251 1217 K HA 0.116 4.437 4.320 0.002 0.000 0.282 1217 K C 1.483 177.908 176.600 -0.291 0.000 1.201 1217 K CA 2.645 58.751 56.287 -0.302 0.000 0.827 1217 K CB -3.285 29.110 32.500 -0.174 0.000 1.286 1217 K HN 2.601 nan 8.250 nan 0.000 0.503 1218 N N -1.719 116.753 118.700 -0.380 0.000 2.211 1218 N HA 0.600 5.342 4.740 0.002 0.000 0.216 1218 N C 0.795 175.945 175.510 -0.601 0.000 1.240 1218 N CA 1.767 54.608 53.050 -0.347 0.000 0.895 1218 N CB 0.647 38.965 38.487 -0.281 0.000 1.102 1218 N HN 2.052 nan 8.380 nan 0.000 0.498 1219 R N -1.021 119.001 120.500 -0.796 0.000 2.753 1219 R HA 0.559 4.900 4.340 0.002 0.000 0.272 1219 R C -2.287 173.554 176.300 -0.765 0.000 1.034 1219 R CA -0.581 54.937 56.100 -0.969 0.000 0.869 1219 R CB -0.550 28.642 30.300 -1.846 0.000 1.264 1219 R HN 0.479 nan 8.270 nan 0.000 0.481 1220 W N 1.537 122.659 121.300 -0.297 0.000 2.243 1220 W HA 0.585 5.247 4.660 0.002 0.000 0.331 1220 W C 0.803 177.269 176.519 -0.089 0.000 0.895 1220 W CA 0.379 57.625 57.345 -0.164 0.000 1.580 1220 W CB 1.036 30.443 29.460 -0.089 0.000 1.568 1220 W HN 1.131 nan 8.180 nan 0.000 0.372 1221 E N 1.044 121.254 120.200 0.017 0.000 2.280 1221 E HA 0.627 4.978 4.350 0.002 0.000 0.261 1221 E C -0.698 175.963 176.600 0.102 0.000 1.088 1221 E CA -0.511 55.929 56.400 0.067 0.000 0.915 1221 E CB 1.386 31.077 29.700 -0.015 0.000 1.141 1221 E HN 0.252 nan 8.360 nan 0.000 0.433 1222 D N -0.842 119.626 120.400 0.113 0.000 2.736 1222 D HA 0.607 5.248 4.640 0.002 0.000 0.223 1222 D C -1.746 174.595 176.300 0.069 0.000 1.231 1222 D CA 0.167 54.226 54.000 0.099 0.000 0.818 1222 D CB 1.523 42.409 40.800 0.143 0.000 1.587 1222 D HN 0.689 nan 8.370 nan 0.000 0.463 1226 Q N -0.621 119.158 119.800 -0.036 0.000 1.975 1226 Q HA 0.182 4.523 4.340 0.002 0.000 0.205 1226 Q C 2.756 178.832 176.000 0.126 0.000 0.990 1226 Q CA 4.483 60.319 55.803 0.054 0.000 0.845 1226 Q CB -1.583 27.171 28.738 0.026 0.000 0.913 1226 Q HN 2.128 nan 8.270 nan 0.000 0.420 1227 L N -1.341 119.970 121.223 0.146 0.000 2.291 1227 L HA 0.078 4.419 4.340 0.002 0.000 0.214 1227 L C 2.618 179.654 176.870 0.278 0.000 1.120 1227 L CA 1.886 56.834 54.840 0.180 0.000 0.799 1227 L CB -1.624 40.527 42.059 0.153 0.000 0.925 1227 L HN 0.675 nan 8.230 nan 0.000 0.446 1228 Y N 1.106 121.438 120.300 0.053 0.000 2.053 1228 Y HA -0.252 4.299 4.550 0.002 0.000 0.277 1228 Y C 2.781 178.795 175.900 0.190 0.000 1.159 1228 Y CA 2.012 60.142 58.100 0.051 0.000 1.125 1228 Y CB -0.561 37.878 38.460 -0.036 0.000 0.969 1228 Y HN 0.502 nan 8.280 nan 0.000 0.492 1229 N N -0.427 118.511 118.700 0.397 0.000 2.309 1229 N HA -0.115 4.626 4.740 0.002 0.000 0.182 1229 N C 1.987 177.787 175.510 0.483 0.000 1.018 1229 N CA 1.104 54.409 53.050 0.425 0.000 0.876 1229 N CB -0.521 38.209 38.487 0.406 0.000 0.972 1229 N HN 0.200 nan 8.380 nan 0.000 0.434 1230 V N 1.512 121.648 119.914 0.370 0.000 2.295 1230 V HA -0.198 3.923 4.120 0.002 0.000 0.246 1230 V C 2.443 178.678 176.094 0.235 0.000 1.049 1230 V CA 1.624 64.073 62.300 0.248 0.000 1.024 1230 V CB -0.449 31.422 31.823 0.079 0.000 0.648 1230 V HN 0.355 nan 8.190 nan 0.000 0.447 1231 E N 0.184 120.526 120.200 0.236 0.000 2.028 1231 E HA -0.208 4.143 4.350 0.002 0.000 0.191 1231 E C 2.251 179.052 176.600 0.334 0.000 0.988 1231 E CA 1.325 57.860 56.400 0.226 0.000 0.799 1231 E CB -0.232 29.615 29.700 0.245 0.000 0.755 1231 E HN 0.518 nan 8.360 nan 0.000 0.447 1232 A N 0.640 123.730 122.820 0.450 0.000 1.842 1232 A HA -0.251 4.070 4.320 0.002 0.000 0.217 1232 A C 2.463 180.232 177.584 0.309 0.000 1.206 1232 A CA 2.749 55.029 52.037 0.405 0.000 0.630 1232 A CB -1.458 17.827 19.000 0.476 0.000 0.839 1232 A HN 0.416 nan 8.150 nan 0.000 0.447 1233 T N -0.372 114.472 114.554 0.484 0.000 2.778 1233 T HA -0.152 4.199 4.350 0.002 0.000 0.269 1233 T C 2.177 177.163 174.700 0.477 0.000 1.050 1233 T CA 1.642 64.179 62.100 0.729 0.000 1.137 1233 T CB -0.393 68.843 68.868 0.614 0.000 0.860 1233 T HN 0.468 nan 8.240 nan 0.000 0.468 1234 S N -0.261 115.618 115.700 0.298 0.000 2.368 1234 S HA -0.093 4.378 4.470 0.002 0.000 0.225 1234 S C 1.764 176.396 174.600 0.053 0.000 1.030 1234 S CA 0.834 59.111 58.200 0.128 0.000 0.999 1234 S CB -0.448 62.753 63.200 0.002 0.000 0.844 1234 S HN 0.541 nan 8.310 nan 0.000 0.459 1235 Y N 1.630 121.951 120.300 0.035 0.000 2.224 1235 Y HA -0.042 4.509 4.550 0.002 0.000 0.289 1235 Y C 2.554 178.442 175.900 -0.020 0.000 1.146 1235 Y CA 0.811 58.864 58.100 -0.077 0.000 1.182 1235 Y CB -0.771 37.664 38.460 -0.042 0.000 0.983 1235 Y HN 0.345 nan 8.280 nan 0.000 0.524 1236 A N -0.518 122.463 122.820 0.267 0.000 1.873 1236 A HA -0.159 4.162 4.320 0.002 0.000 0.215 1236 A C 2.182 180.070 177.584 0.507 0.000 1.186 1236 A CA 1.443 53.778 52.037 0.497 0.000 0.616 1236 A CB -1.105 18.207 19.000 0.520 0.000 0.823 1236 A HN 0.394 nan 8.150 nan 0.000 0.442 1237 L N 0.024 121.478 121.223 0.384 0.000 2.013 1237 L HA -0.178 4.163 4.340 0.002 0.000 0.212 1237 L C 2.307 179.277 176.870 0.167 0.000 1.073 1237 L CA 1.842 56.843 54.840 0.267 0.000 0.753 1237 L CB -0.527 41.644 42.059 0.186 0.000 0.890 1237 L HN 0.422 nan 8.230 nan 0.000 0.432 1238 L N -1.032 120.216 121.223 0.043 0.000 2.187 1238 L HA -0.215 4.126 4.340 0.002 0.000 0.213 1238 L C 2.520 179.422 176.870 0.054 0.000 1.100 1238 L CA 1.096 55.881 54.840 -0.092 0.000 0.765 1238 L CB -0.764 40.987 42.059 -0.513 0.000 0.904 1238 L HN 0.441 nan 8.230 nan 0.000 0.437 1239 A N -0.142 122.774 122.820 0.159 0.000 1.898 1239 A HA -0.078 4.243 4.320 0.002 0.000 0.214 1239 A C 2.187 179.849 177.584 0.131 0.000 1.183 1239 A CA 0.762 52.917 52.037 0.197 0.000 0.622 1239 A CB -0.464 18.544 19.000 0.014 0.000 0.824 1239 A HN 0.303 nan 8.150 nan 0.000 0.444 1240 L N -0.438 120.929 121.223 0.240 0.000 2.042 1240 L HA -0.225 4.117 4.340 0.002 0.000 0.210 1240 L C 2.511 179.469 176.870 0.147 0.000 1.076 1240 L CA 1.224 56.203 54.840 0.233 0.000 0.749 1240 L CB -0.514 41.718 42.059 0.288 0.000 0.893 1240 L HN 0.378 nan 8.230 nan 0.000 0.432 1241 L N -1.211 120.094 121.223 0.137 0.000 2.072 1241 L HA -0.190 4.151 4.340 0.002 0.000 0.205 1241 L C 2.542 179.471 176.870 0.099 0.000 1.079 1241 L CA 0.774 55.679 54.840 0.108 0.000 0.752 1241 L CB -0.418 41.703 42.059 0.103 0.000 0.906 1241 L HN 0.212 nan 8.230 nan 0.000 0.436 1242 Q N 0.506 120.380 119.800 0.123 0.000 2.437 1242 Q HA -0.101 4.240 4.340 0.002 0.000 0.210 1242 Q C 1.695 177.723 176.000 0.046 0.000 0.972 1242 Q CA 1.413 57.279 55.803 0.105 0.000 0.903 1242 Q CB -0.103 28.739 28.738 0.173 0.000 0.967 1242 Q HN 0.505 nan 8.270 nan 0.000 0.486 1243 L N -1.472 119.776 121.223 0.042 0.000 2.607 1243 L HA 0.336 4.677 4.340 0.002 0.000 0.228 1243 L C 1.281 178.173 176.870 0.037 0.000 1.123 1243 L CA 1.133 55.984 54.840 0.018 0.000 0.890 1243 L CB -0.864 41.204 42.059 0.014 0.000 1.103 1243 L HN 0.366 nan 8.230 nan 0.000 0.468 1244 K N -1.191 119.239 120.400 0.050 0.000 3.606 1244 K HA -0.252 4.069 4.320 0.002 0.000 0.289 1244 K C 0.686 177.318 176.600 0.054 0.000 1.221 1244 K CA 1.355 57.670 56.287 0.047 0.000 1.028 1244 K CB -2.448 30.072 32.500 0.033 0.000 1.299 1244 K HN 1.011 nan 8.250 nan 0.000 0.454 1245 D N 0.366 120.805 120.400 0.065 0.000 2.597 1245 D HA 0.433 5.074 4.640 0.002 0.000 0.228 1245 D C 0.894 177.240 176.300 0.075 0.000 1.120 1245 D CA 0.439 54.481 54.000 0.070 0.000 1.083 1245 D CB -1.582 39.269 40.800 0.085 0.000 1.116 1245 D HN 0.450 nan 8.370 nan 0.000 0.487 1246 F N -0.695 119.292 119.950 0.062 0.000 2.754 1246 F HA 0.300 4.828 4.527 0.002 0.000 0.298 1246 F C 1.877 177.709 175.800 0.053 0.000 1.234 1246 F CA 1.324 59.359 58.000 0.059 0.000 1.460 1246 F CB -1.547 37.482 39.000 0.048 0.000 1.120 1246 F HN 0.672 nan 8.300 nan 0.000 0.592 1247 D N -0.741 119.691 120.400 0.054 0.000 2.084 1247 D HA 0.058 4.699 4.640 0.002 0.000 0.199 1247 D C 2.182 178.509 176.300 0.045 0.000 0.981 1247 D CA 1.976 56.003 54.000 0.045 0.000 0.841 1247 D CB -1.216 39.611 40.800 0.045 0.000 0.997 1247 D HN 1.037 nan 8.370 nan 0.000 0.454 1248 F N 0.832 120.817 119.950 0.058 0.000 2.456 1248 F HA 0.426 4.954 4.527 0.002 0.000 0.298 1248 F C 3.112 178.947 175.800 0.059 0.000 1.104 1248 F CA 1.709 59.738 58.000 0.049 0.000 1.435 1248 F CB -1.080 37.955 39.000 0.058 0.000 1.078 1248 F HN 0.457 nan 8.300 nan 0.000 0.546 1249 V N 0.950 120.912 119.914 0.080 0.000 2.233 1249 V HA -0.288 3.834 4.120 0.002 0.000 0.252 1249 V C 0.485 176.623 176.094 0.073 0.000 1.063 1249 V CA 3.118 65.472 62.300 0.089 0.000 1.032 1249 V CB -2.367 29.508 31.823 0.087 0.000 0.645 1249 V HN 0.379 nan 8.190 nan 0.000 0.446 1250 P HA -0.087 nan 4.420 nan 0.000 0.218 1250 P C -0.292 177.039 177.300 0.051 0.000 1.146 1250 P CA 2.875 66.005 63.100 0.050 0.000 0.820 1250 P CB -1.086 30.638 31.700 0.039 0.000 0.778 1251 P HA -0.076 nan 4.420 nan 0.000 0.213 1251 P C 1.867 179.206 177.300 0.065 0.000 1.170 1251 P CA 1.634 64.753 63.100 0.032 0.000 0.889 1251 P CB -0.767 30.926 31.700 -0.011 0.000 0.782 1252 V N -0.187 119.768 119.914 0.068 0.000 2.343 1252 V HA -0.218 3.903 4.120 0.002 0.000 0.247 1252 V C 2.738 178.945 176.094 0.188 0.000 1.051 1252 V CA 2.089 64.471 62.300 0.136 0.000 1.036 1252 V CB -1.021 30.880 31.823 0.130 0.000 0.654 1252 V HN 0.142 nan 8.190 nan 0.000 0.451 1253 V N 0.389 120.380 119.914 0.127 0.000 2.317 1253 V HA -0.350 3.771 4.120 0.002 0.000 0.251 1253 V C 3.049 179.195 176.094 0.085 0.000 1.065 1253 V CA 2.901 65.259 62.300 0.097 0.000 1.049 1253 V CB -1.423 30.446 31.823 0.077 0.000 0.651 1253 V HN 0.680 nan 8.190 nan 0.000 0.450 1254 R N -0.520 120.039 120.500 0.098 0.000 2.096 1254 R HA -0.289 4.052 4.340 0.002 0.000 0.229 1254 R C 1.984 178.347 176.300 0.105 0.000 1.134 1254 R CA 2.189 58.340 56.100 0.086 0.000 0.917 1254 R CB -2.023 28.329 30.300 0.088 0.000 0.832 1254 R HN 0.757 nan 8.270 nan 0.000 0.430 1255 W N 0.917 122.208 121.300 -0.016 0.000 2.321 1255 W HA -0.149 4.512 4.660 0.002 0.000 0.285 1255 W C 1.777 178.285 176.519 -0.019 0.000 1.213 1255 W CA 1.960 59.294 57.345 -0.019 0.000 1.205 1255 W CB -0.180 29.264 29.460 -0.026 0.000 1.134 1255 W HN 0.283 nan 8.180 nan 0.000 0.549 1256 L N 0.434 121.608 121.223 -0.082 0.000 2.131 1256 L HA -0.079 4.262 4.340 0.002 0.000 0.206 1256 L C 0.919 177.612 176.870 -0.295 0.000 1.087 1256 L CA 0.424 55.074 54.840 -0.317 0.000 0.767 1256 L CB -0.924 41.087 42.059 -0.081 0.000 0.917 1256 L HN -0.227 nan 8.230 nan 0.000 0.441 1257 N N 1.716 120.322 118.700 -0.156 0.000 2.454 1257 N HA -0.080 4.661 4.740 0.002 0.000 0.260 1257 N C 0.203 175.633 175.510 -0.133 0.000 1.218 1257 N CA 0.524 53.501 53.050 -0.121 0.000 0.904 1257 N CB 0.466 38.928 38.487 -0.043 0.000 1.065 1257 N HN 0.139 nan 8.380 nan 0.000 0.462 1258 E N -0.997 119.135 120.200 -0.113 0.000 2.494 1258 E HA -0.323 4.028 4.350 0.002 0.000 0.249 1258 E C 0.096 176.628 176.600 -0.114 0.000 1.184 1258 E CA 1.120 57.467 56.400 -0.087 0.000 0.727 1258 E CB -1.320 28.352 29.700 -0.047 0.000 1.281 1258 E HN 0.837 nan 8.360 nan 0.000 0.405 1265 G N 0.019 108.887 108.800 0.113 0.000 2.698 1265 G HA2 -0.119 3.842 3.960 0.002 0.000 0.337 1265 G HA3 -0.119 3.842 3.960 0.002 0.000 0.337 1265 G C 0.226 175.247 174.900 0.202 0.000 1.196 1265 G CA 1.723 46.907 45.100 0.140 0.000 0.965 1265 G HN 1.846 nan 8.290 nan 0.000 0.550 1266 Y N 0.366 120.689 120.300 0.039 0.000 2.479 1266 Y HA 0.486 5.037 4.550 0.002 0.000 0.338 1266 Y C 0.875 176.794 175.900 0.032 0.000 1.055 1266 Y CA 0.710 58.829 58.100 0.032 0.000 1.023 1266 Y CB 1.528 40.004 38.460 0.026 0.000 1.287 1266 Y HN 2.047 nan 8.280 nan 0.000 0.447 1267 G N 2.374 110.971 108.800 -0.338 0.000 2.205 1267 G HA2 -0.392 3.569 3.960 0.002 0.000 0.269 1267 G HA3 -0.392 3.569 3.960 0.002 0.000 0.269 1267 G C 0.971 175.846 174.900 -0.040 0.000 0.977 1267 G CA 1.107 46.085 45.100 -0.204 0.000 0.652 1267 G HN 1.341 nan 8.290 nan 0.000 0.539 1268 S N -0.746 114.957 115.700 0.005 0.000 2.593 1268 S HA 0.154 4.625 4.470 0.002 0.000 0.217 1268 S C 1.996 176.627 174.600 0.052 0.000 0.966 1268 S CA 1.370 59.602 58.200 0.053 0.000 0.914 1268 S CB -0.215 63.035 63.200 0.084 0.000 0.776 1268 S HN 0.449 nan 8.310 nan 0.000 0.523 1269 T N 2.612 117.169 114.554 0.005 0.000 2.624 1269 T HA -0.156 4.195 4.350 0.002 0.000 0.268 1269 T C 1.837 176.582 174.700 0.075 0.000 1.041 1269 T CA 1.802 63.919 62.100 0.028 0.000 1.159 1269 T CB -0.355 68.481 68.868 -0.053 0.000 0.863 1269 T HN 0.364 nan 8.240 nan 0.000 0.434 1270 Q N 0.196 120.007 119.800 0.018 0.000 2.245 1270 Q HA 0.231 4.572 4.340 0.002 0.000 0.201 1270 Q C 2.586 178.662 176.000 0.127 0.000 0.955 1270 Q CA 1.130 56.970 55.803 0.061 0.000 0.870 1270 Q CB -0.624 28.117 28.738 0.005 0.000 0.945 1270 Q HN 0.586 nan 8.270 nan 0.000 0.461 1271 A N 0.381 123.262 122.820 0.103 0.000 1.840 1271 A HA -0.134 4.187 4.320 0.002 0.000 0.214 1271 A C 2.297 179.945 177.584 0.106 0.000 1.198 1271 A CA 1.952 54.043 52.037 0.089 0.000 0.608 1271 A CB -0.997 18.047 19.000 0.074 0.000 0.839 1271 A HN 0.373 nan 8.150 nan 0.000 0.443 1272 T N -0.222 114.424 114.554 0.152 0.000 2.592 1272 T HA -0.261 4.090 4.350 0.002 0.000 0.267 1272 T C 1.612 176.483 174.700 0.286 0.000 1.060 1272 T CA 1.949 64.194 62.100 0.241 0.000 1.167 1272 T CB -0.614 68.380 68.868 0.210 0.000 0.863 1272 T HN 0.418 nan 8.240 nan 0.000 0.431 1273 F N 1.551 121.575 119.950 0.122 0.000 2.011 1273 F HA -0.186 4.342 4.527 0.002 0.000 0.296 1273 F C 2.377 178.203 175.800 0.043 0.000 1.144 1273 F CA 1.602 59.668 58.000 0.109 0.000 1.185 1273 F CB -0.373 38.729 39.000 0.170 0.000 0.961 1273 F HN -0.028 nan 8.300 nan 0.000 0.485 1274 M N -0.111 119.707 119.600 0.364 0.000 2.065 1274 M HA -0.197 4.284 4.480 0.002 0.000 0.259 1274 M C 2.457 178.711 176.300 -0.077 0.000 1.071 1274 M CA 1.633 56.965 55.300 0.053 0.000 1.109 1274 M CB -1.763 30.733 32.600 -0.173 0.000 1.313 1274 M HN 0.246 nan 8.290 nan 0.000 0.408 1275 V N 0.027 119.889 119.914 -0.086 0.000 2.317 1275 V HA -0.306 3.815 4.120 0.002 0.000 0.251 1275 V C 2.189 178.073 176.094 -0.350 0.000 1.065 1275 V CA 2.038 64.203 62.300 -0.225 0.000 1.049 1275 V CB -0.468 31.164 31.823 -0.318 0.000 0.651 1275 V HN 0.290 nan 8.190 nan 0.000 0.450 1276 F N -0.394 119.429 119.950 -0.213 0.000 2.335 1276 F HA 0.016 4.544 4.527 0.002 0.000 0.296 1276 F C 2.450 178.120 175.800 -0.217 0.000 1.091 1276 F CA 1.567 59.357 58.000 -0.349 0.000 1.399 1276 F CB -0.457 38.297 39.000 -0.410 0.000 1.067 1276 F HN 0.204 nan 8.300 nan 0.000 0.520 1277 Q N 0.393 120.162 119.800 -0.052 0.000 2.224 1277 Q HA -0.140 4.201 4.340 0.002 0.000 0.203 1277 Q C 2.123 178.123 176.000 -0.000 0.000 0.970 1277 Q CA 1.418 57.175 55.803 -0.075 0.000 0.865 1277 Q CB -0.073 28.507 28.738 -0.264 0.000 0.922 1277 Q HN 0.370 nan 8.270 nan 0.000 0.445 1278 A N 0.589 123.379 122.820 -0.051 0.000 1.878 1278 A HA -0.066 4.255 4.320 0.002 0.000 0.213 1278 A C 1.858 179.456 177.584 0.024 0.000 1.192 1278 A CA 0.612 52.625 52.037 -0.040 0.000 0.619 1278 A CB -0.548 18.406 19.000 -0.076 0.000 0.837 1278 A HN 0.411 nan 8.150 nan 0.000 0.446 1279 L N -0.441 120.779 121.223 -0.005 0.000 2.450 1279 L HA -0.039 4.302 4.340 0.002 0.000 0.224 1279 L C 2.417 179.444 176.870 0.261 0.000 1.149 1279 L CA 1.370 56.244 54.840 0.056 0.000 0.816 1279 L CB -0.326 41.668 42.059 -0.108 0.000 0.932 1279 L HN 0.403 nan 8.230 nan 0.000 0.449 1280 A N -1.701 121.286 122.820 0.278 0.000 1.924 1280 A HA -0.102 4.219 4.320 0.002 0.000 0.211 1280 A C 2.162 179.841 177.584 0.157 0.000 1.198 1280 A CA 0.719 52.953 52.037 0.329 0.000 0.657 1280 A CB -0.341 18.898 19.000 0.399 0.000 0.852 1280 A HN 0.382 nan 8.150 nan 0.000 0.454 1281 Q N -1.115 118.766 119.800 0.135 0.000 2.291 1281 Q HA -0.164 4.177 4.340 0.002 0.000 0.206 1281 Q C 1.879 177.929 176.000 0.083 0.000 0.976 1281 Q CA 2.305 58.169 55.803 0.102 0.000 0.875 1281 Q CB -0.877 27.914 28.738 0.089 0.000 0.927 1281 Q HN 0.775 nan 8.270 nan 0.000 0.450 1282 Y N -0.225 120.129 120.300 0.090 0.000 2.089 1282 Y HA -0.245 4.306 4.550 0.002 0.000 0.282 1282 Y C 2.042 177.980 175.900 0.064 0.000 1.139 1282 Y CA 1.955 60.103 58.100 0.080 0.000 1.123 1282 Y CB -1.025 37.488 38.460 0.088 0.000 0.980 1282 Y HN 0.342 nan 8.280 nan 0.000 0.493 1283 Q N 0.159 119.996 119.800 0.061 0.000 2.124 1283 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 1283 Q C 2.495 178.501 176.000 0.009 0.000 0.977 1283 Q CA 1.911 57.728 55.803 0.024 0.000 0.850 1283 Q CB -0.266 28.465 28.738 -0.012 0.000 0.901 1283 Q HN 0.770 nan 8.270 nan 0.000 0.429 1284 K N 0.957 121.364 120.400 0.012 0.000 2.442 1284 K HA -0.106 4.215 4.320 0.002 0.000 0.198 1284 K C 0.516 177.129 176.600 0.021 0.000 1.042 1284 K CA 1.559 57.851 56.287 0.007 0.000 0.958 1284 K CB 0.038 32.545 32.500 0.010 0.000 0.766 1284 K HN 0.179 nan 8.250 nan 0.000 0.474 1285 D N -2.017 118.402 120.400 0.032 0.000 2.740 1285 D HA 0.395 5.036 4.640 0.002 0.000 0.301 1285 D C 0.915 177.237 176.300 0.036 0.000 1.408 1285 D CA 0.533 54.555 54.000 0.036 0.000 0.808 1285 D CB 0.787 41.616 40.800 0.049 0.000 1.128 1285 D HN 0.311 nan 8.370 nan 0.000 0.465 1286 A N 0.290 123.127 122.820 0.029 0.000 1.969 1286 A HA 0.335 4.656 4.320 0.002 0.000 0.205 1286 A C -0.832 176.765 177.584 0.021 0.000 1.364 1286 A CA 0.274 52.328 52.037 0.028 0.000 0.756 1286 A CB -1.240 17.777 19.000 0.029 0.000 0.988 1286 A HN 0.173 nan 8.150 nan 0.000 0.490 1287 P HA 0.000 nan 4.420 nan 0.000 0.216 1287 P CA 0.000 63.106 63.100 0.011 0.000 0.800 1287 P CB 0.000 31.703 31.700 0.005 0.000 0.726