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 1fjh_1_B DATA FIRST_RESID 1001 DATA SEQUENCE MSIIVISGCA TGIGAATRKV LEAAGHQIVG IDIRDAEVIA DLSTAEGRKQ DATA SEQUENCE AIADVLAKCS KGMDGLVLCA GLGPQTKVLG NVVSVNYFGA TELMDAFLPA DATA SEQUENCE LKKGHQPAAV VISSVASAHL AFDKNPLALA LEAGEEAKAR AIVEHAGEQG DATA SEQUENCE GNLAYAGSKN ALTVAVRKRA AAWGEAGVRL NTIAPGAXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXFV PPMGRRAEPS EMASVIAFLM SPAASYVHGA QIVIDGGIDA DATA SEQUENCE VMRPTQF 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.303 176.300 0.005 0.000 1.140 1001 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1001 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 1002 S N 1.446 117.170 115.700 0.040 0.000 2.399 1002 S HA 0.661 5.128 4.470 -0.005 0.000 0.215 1002 S C -0.588 174.108 174.600 0.159 0.000 1.456 1002 S CA -0.486 57.790 58.200 0.127 0.000 1.199 1002 S CB 0.045 63.366 63.200 0.203 0.000 1.063 1002 S HN 0.261 nan 8.310 nan 0.000 0.476 1003 I N 4.765 125.373 120.570 0.064 0.000 2.474 1003 I HA 0.381 4.548 4.170 -0.005 0.000 0.287 1003 I C -0.145 175.953 176.117 -0.031 0.000 1.048 1003 I CA -0.179 61.130 61.300 0.016 0.000 1.383 1003 I CB 0.970 38.954 38.000 -0.026 0.000 1.412 1003 I HN 0.458 nan 8.210 nan 0.000 0.531 1004 I N 6.504 127.040 120.570 -0.056 0.000 2.478 1004 I HA 0.285 4.451 4.170 -0.005 0.000 0.287 1004 I C -0.534 175.534 176.117 -0.083 0.000 1.042 1004 I CA -0.772 60.463 61.300 -0.108 0.000 1.067 1004 I CB 2.153 40.034 38.000 -0.198 0.000 1.233 1004 I HN 0.170 nan 8.210 nan 0.000 0.431 1005 V N 7.402 127.257 119.914 -0.099 0.000 2.465 1005 V HA 0.420 4.537 4.120 -0.005 0.000 0.279 1005 V C 0.074 176.150 176.094 -0.030 0.000 1.045 1005 V CA -0.175 62.068 62.300 -0.096 0.000 0.938 1005 V CB 1.533 33.226 31.823 -0.218 0.000 0.986 1005 V HN 0.443 nan 8.190 nan 0.000 0.467 1006 I N 4.422 124.988 120.570 -0.006 0.000 2.468 1006 I HA 0.350 4.516 4.170 -0.005 0.000 0.285 1006 I C 0.164 176.303 176.117 0.037 0.000 1.039 1006 I CA -0.294 61.017 61.300 0.017 0.000 1.074 1006 I CB 2.131 40.136 38.000 0.009 0.000 1.228 1006 I HN 0.676 nan 8.210 nan 0.000 0.436 1007 S N 3.550 119.284 115.700 0.055 0.000 2.610 1007 S HA 0.650 5.116 4.470 -0.005 0.000 0.273 1007 S C 0.982 175.609 174.600 0.044 0.000 1.274 1007 S CA 0.228 58.464 58.200 0.061 0.000 1.023 1007 S CB 1.603 64.849 63.200 0.076 0.000 0.962 1007 S HN 1.203 nan 8.310 nan 0.000 0.523 1008 G N 0.386 109.212 108.800 0.043 0.000 2.176 1008 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.252 1008 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.252 1008 G C 0.864 175.783 174.900 0.032 0.000 1.024 1008 G CA 0.327 45.450 45.100 0.038 0.000 0.755 1008 G HN 1.926 nan 8.290 nan 0.000 0.507 1009 C N -1.732 117.586 119.300 0.030 0.000 2.449 1009 C HA 0.503 4.960 4.460 -0.005 0.000 0.283 1009 C C 2.965 177.969 174.990 0.024 0.000 1.453 1009 C CA 0.847 59.880 59.018 0.025 0.000 1.779 1009 C CB -1.043 26.711 27.740 0.023 0.000 1.779 1009 C HN 1.373 nan 8.230 nan 0.000 0.546 1010 A N 1.212 124.047 122.820 0.025 0.000 1.968 1010 A HA 0.275 4.592 4.320 -0.005 0.000 0.217 1010 A C 1.362 178.959 177.584 0.022 0.000 1.169 1010 A CA 1.794 53.845 52.037 0.023 0.000 0.638 1010 A CB -0.606 18.408 19.000 0.023 0.000 0.812 1010 A HN 0.845 nan 8.150 nan 0.000 0.446 1011 T N -6.364 108.205 114.554 0.024 0.000 2.778 1011 T HA 0.577 4.924 4.350 -0.005 0.000 0.293 1011 T C 0.914 175.628 174.700 0.024 0.000 1.144 1011 T CA 0.294 62.408 62.100 0.022 0.000 1.010 1011 T CB 0.927 69.808 68.868 0.022 0.000 1.325 1011 T HN 1.828 nan 8.240 nan 0.000 0.515 1012 G N 0.891 109.705 108.800 0.022 0.000 2.652 1012 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.318 1012 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.318 1012 G C 0.981 175.895 174.900 0.023 0.000 1.295 1012 G CA 0.764 45.878 45.100 0.023 0.000 0.999 1012 G HN 1.101 nan 8.290 nan 0.000 0.548 1013 I N 1.686 122.271 120.570 0.026 0.000 2.226 1013 I HA -0.071 4.096 4.170 -0.005 0.000 0.245 1013 I C 3.117 179.249 176.117 0.024 0.000 1.100 1013 I CA 1.714 63.029 61.300 0.025 0.000 1.374 1013 I CB -0.831 37.185 38.000 0.027 0.000 1.057 1013 I HN 0.599 nan 8.210 nan 0.000 0.413 1014 G N 0.654 109.469 108.800 0.025 0.000 2.440 1014 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.218 1014 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.218 1014 G C 1.866 176.780 174.900 0.023 0.000 1.154 1014 G CA 0.891 46.006 45.100 0.024 0.000 0.767 1014 G HN 0.497 nan 8.290 nan 0.000 0.552 1015 A N 1.097 123.931 122.820 0.023 0.000 1.898 1015 A HA 0.344 4.661 4.320 -0.005 0.000 0.216 1015 A C 2.799 180.397 177.584 0.022 0.000 1.181 1015 A CA 2.113 54.163 52.037 0.021 0.000 0.620 1015 A CB -0.752 18.260 19.000 0.020 0.000 0.819 1015 A HN 0.787 nan 8.150 nan 0.000 0.442 1016 A N -1.106 121.728 122.820 0.022 0.000 1.969 1016 A HA -0.043 4.274 4.320 -0.005 0.000 0.218 1016 A C 2.230 179.830 177.584 0.027 0.000 1.169 1016 A CA 2.157 54.208 52.037 0.023 0.000 0.635 1016 A CB -0.998 18.015 19.000 0.022 0.000 0.810 1016 A HN 0.423 nan 8.150 nan 0.000 0.445 1017 T N -0.949 113.621 114.554 0.026 0.000 2.896 1017 T HA -0.069 4.277 4.350 -0.005 0.000 0.263 1017 T C 2.030 176.747 174.700 0.028 0.000 1.050 1017 T CA 1.254 63.370 62.100 0.027 0.000 1.140 1017 T CB -0.170 68.710 68.868 0.021 0.000 0.877 1017 T HN 0.611 nan 8.240 nan 0.000 0.457 1018 R N 1.418 121.933 120.500 0.025 0.000 2.083 1018 R HA -0.092 4.245 4.340 -0.005 0.000 0.237 1018 R C 2.396 178.716 176.300 0.035 0.000 1.137 1018 R CA 1.654 57.770 56.100 0.027 0.000 0.951 1018 R CB -0.148 30.166 30.300 0.023 0.000 0.851 1018 R HN 0.256 nan 8.270 nan 0.000 0.434 1019 K N -0.049 120.370 120.400 0.031 0.000 2.009 1019 K HA -0.138 4.179 4.320 -0.005 0.000 0.210 1019 K C 1.867 178.490 176.600 0.039 0.000 1.049 1019 K CA 2.045 58.351 56.287 0.031 0.000 0.929 1019 K CB -0.067 32.449 32.500 0.026 0.000 0.714 1019 K HN 0.123 nan 8.250 nan 0.000 0.440 1020 V N 1.704 121.644 119.914 0.043 0.000 2.407 1020 V HA -0.236 3.881 4.120 -0.005 0.000 0.248 1020 V C 2.303 178.442 176.094 0.076 0.000 1.055 1020 V CA 1.553 63.885 62.300 0.053 0.000 1.049 1020 V CB -0.409 31.445 31.823 0.053 0.000 0.662 1020 V HN 0.329 nan 8.190 nan 0.000 0.455 1021 L N -0.486 120.789 121.223 0.086 0.000 2.156 1021 L HA -0.103 4.233 4.340 -0.005 0.000 0.208 1021 L C 2.537 179.512 176.870 0.174 0.000 1.095 1021 L CA 1.292 56.224 54.840 0.154 0.000 0.770 1021 L CB -0.504 41.610 42.059 0.091 0.000 0.914 1021 L HN 0.375 nan 8.230 nan 0.000 0.439 1022 E N 0.321 120.580 120.200 0.098 0.000 2.152 1022 E HA -0.153 4.194 4.350 -0.005 0.000 0.192 1022 E C 2.239 178.862 176.600 0.040 0.000 0.983 1022 E CA 0.955 57.397 56.400 0.070 0.000 0.818 1022 E CB -0.053 29.675 29.700 0.046 0.000 0.758 1022 E HN 0.460 nan 8.360 nan 0.000 0.467 1023 A N 0.965 123.809 122.820 0.040 0.000 2.121 1023 A HA 0.015 4.331 4.320 -0.005 0.000 0.218 1023 A C 2.152 179.742 177.584 0.009 0.000 1.154 1023 A CA 1.265 53.316 52.037 0.022 0.000 0.679 1023 A CB -0.195 18.821 19.000 0.027 0.000 0.795 1023 A HN 0.250 nan 8.150 nan 0.000 0.458 1024 A N -1.889 120.943 122.820 0.020 0.000 2.251 1024 A HA 0.438 4.755 4.320 -0.005 0.000 0.209 1024 A C 1.613 179.089 177.584 -0.180 0.000 1.187 1024 A CA 1.083 53.103 52.037 -0.030 0.000 0.823 1024 A CB -0.600 18.441 19.000 0.068 0.000 0.846 1024 A HN 1.776 nan 8.150 nan 0.000 0.486 1025 G N -0.949 107.766 108.800 -0.141 0.000 2.131 1025 G HA2 -0.162 3.795 3.960 -0.005 0.000 0.201 1025 G HA3 -0.162 3.795 3.960 -0.005 0.000 0.201 1025 G C -0.125 174.638 174.900 -0.228 0.000 1.000 1025 G CA 0.051 45.044 45.100 -0.178 0.000 0.680 1025 G HN 0.621 nan 8.290 nan 0.000 0.514 1026 H N 0.014 119.086 119.070 0.003 0.000 2.472 1026 H HA 0.471 5.029 4.556 0.002 0.000 0.335 1026 H C 0.259 175.584 175.328 -0.004 0.000 1.136 1026 H CA -0.117 55.932 56.048 0.001 0.000 1.264 1026 H CB 1.458 31.223 29.762 0.006 0.000 1.486 1026 H HN 0.405 nan 8.280 nan 0.000 0.517 1027 Q N 2.838 122.715 119.800 0.128 0.000 2.274 1027 Q HA 0.253 4.589 4.340 -0.005 0.000 0.256 1027 Q C -0.880 175.148 176.000 0.048 0.000 0.927 1027 Q CA -0.747 55.091 55.803 0.059 0.000 0.939 1027 Q CB 0.509 29.265 28.738 0.031 0.000 1.201 1027 Q HN 0.417 nan 8.270 nan 0.000 0.426 1028 I N 4.333 124.921 120.570 0.031 0.000 2.392 1028 I HA 0.282 4.449 4.170 -0.005 0.000 0.295 1028 I C -0.341 175.772 176.117 -0.006 0.000 0.985 1028 I CA -0.752 60.554 61.300 0.010 0.000 1.221 1028 I CB 1.594 39.604 38.000 0.017 0.000 1.366 1028 I HN 0.401 nan 8.210 nan 0.000 0.467 1029 V N 5.720 125.619 119.914 -0.025 0.000 2.304 1029 V HA 0.523 4.640 4.120 -0.005 0.000 0.278 1029 V C 0.676 176.756 176.094 -0.023 0.000 1.018 1029 V CA -0.542 61.739 62.300 -0.031 0.000 0.814 1029 V CB 1.231 33.015 31.823 -0.064 0.000 1.021 1029 V HN 0.932 nan 8.190 nan 0.000 0.440 1030 G N 4.674 113.472 108.800 -0.003 0.000 2.451 1030 G HA2 0.746 4.703 3.960 -0.005 0.000 0.303 1030 G HA3 0.746 4.703 3.960 -0.005 0.000 0.303 1030 G C -0.760 174.154 174.900 0.022 0.000 1.166 1030 G CA -0.498 44.608 45.100 0.010 0.000 0.884 1030 G HN 0.599 nan 8.290 nan 0.000 0.514 1031 I N 1.183 121.775 120.570 0.037 0.000 2.478 1031 I HA 0.448 4.615 4.170 -0.005 0.000 0.287 1031 I C -1.032 175.113 176.117 0.047 0.000 1.042 1031 I CA -0.547 60.783 61.300 0.051 0.000 1.067 1031 I CB 2.248 40.297 38.000 0.083 0.000 1.233 1031 I HN 0.365 nan 8.210 nan 0.000 0.431 1032 D N 3.422 123.847 120.400 0.042 0.000 2.769 1032 D HA 0.283 4.919 4.640 -0.005 0.000 0.309 1032 D C 0.353 176.674 176.300 0.034 0.000 1.315 1032 D CA -0.501 53.522 54.000 0.038 0.000 0.780 1032 D CB 1.562 42.382 40.800 0.033 0.000 1.312 1032 D HN 0.485 nan 8.370 nan 0.000 0.437 1033 I N -1.053 119.537 120.570 0.032 0.000 3.001 1033 I HA 0.153 4.320 4.170 -0.005 0.000 0.268 1033 I C 0.791 176.922 176.117 0.024 0.000 1.267 1033 I CA 0.584 61.901 61.300 0.028 0.000 1.472 1033 I CB -0.102 37.915 38.000 0.028 0.000 1.089 1033 I HN 0.270 nan 8.210 nan 0.000 0.468 1034 R N 0.130 120.644 120.500 0.023 0.000 2.728 1034 R HA 0.255 4.592 4.340 -0.005 0.000 0.274 1034 R C -0.849 175.463 176.300 0.020 0.000 1.030 1034 R CA -0.486 55.626 56.100 0.020 0.000 0.876 1034 R CB 0.007 30.318 30.300 0.018 0.000 1.259 1034 R HN -0.033 nan 8.270 nan 0.000 0.468 1035 D N -0.301 120.109 120.400 0.017 0.000 2.697 1035 D HA -0.194 4.443 4.640 -0.005 0.000 0.235 1035 D C -1.442 174.868 176.300 0.017 0.000 1.167 1035 D CA 1.691 55.700 54.000 0.016 0.000 0.656 1035 D CB -0.794 40.015 40.800 0.016 0.000 1.025 1035 D HN 0.942 nan 8.370 nan 0.000 0.419 1036 A N 0.576 123.406 122.820 0.017 0.000 2.574 1036 A HA 0.589 4.906 4.320 -0.005 0.000 0.297 1036 A C 0.657 178.250 177.584 0.016 0.000 1.062 1036 A CA -0.457 51.591 52.037 0.018 0.000 0.686 1036 A CB 1.209 20.223 19.000 0.023 0.000 1.285 1036 A HN 0.012 nan 8.150 nan 0.000 0.403 1037 E N -0.138 120.069 120.200 0.012 0.000 2.153 1037 E HA 0.007 4.354 4.350 -0.005 0.000 0.194 1037 E C 0.237 176.845 176.600 0.013 0.000 0.988 1037 E CA 1.538 57.943 56.400 0.009 0.000 0.811 1037 E CB 0.032 29.733 29.700 0.002 0.000 0.746 1037 E HN 0.379 nan 8.360 nan 0.000 0.466 1038 V N 2.154 122.079 119.914 0.019 0.000 2.350 1038 V HA 0.178 4.295 4.120 -0.005 0.000 0.285 1038 V C -0.500 175.613 176.094 0.033 0.000 1.014 1038 V CA -0.689 61.628 62.300 0.028 0.000 0.831 1038 V CB 1.387 33.234 31.823 0.039 0.000 1.000 1038 V HN 0.074 nan 8.190 nan 0.000 0.433 1039 I N 4.624 125.212 120.570 0.029 0.000 2.352 1039 I HA 0.728 4.895 4.170 -0.005 0.000 0.290 1039 I C 0.476 176.613 176.117 0.034 0.000 1.036 1039 I CA 0.307 61.625 61.300 0.029 0.000 1.336 1039 I CB 0.933 38.947 38.000 0.024 0.000 1.407 1039 I HN 0.755 nan 8.210 nan 0.000 0.497 1040 A N 5.619 128.462 122.820 0.037 0.000 2.604 1040 A HA 0.524 4.841 4.320 -0.005 0.000 0.295 1040 A C -1.397 176.210 177.584 0.040 0.000 1.067 1040 A CA -0.666 51.395 52.037 0.040 0.000 0.683 1040 A CB 1.835 20.865 19.000 0.050 0.000 1.281 1040 A HN 0.558 nan 8.150 nan 0.000 0.407 1041 D N 1.917 122.339 120.400 0.037 0.000 2.453 1041 D HA 0.423 5.060 4.640 -0.005 0.000 0.238 1041 D C 0.247 176.572 176.300 0.042 0.000 1.088 1041 D CA -0.294 53.729 54.000 0.038 0.000 0.854 1041 D CB 1.043 41.862 40.800 0.032 0.000 1.076 1041 D HN 0.414 nan 8.370 nan 0.000 0.533 1042 L N 2.738 123.991 121.223 0.050 0.000 2.627 1042 L HA -0.011 4.326 4.340 -0.005 0.000 0.233 1042 L C 2.015 178.926 176.870 0.068 0.000 1.144 1042 L CA 0.125 55.000 54.840 0.057 0.000 0.892 1042 L CB -0.295 41.801 42.059 0.062 0.000 1.039 1042 L HN 0.308 nan 8.230 nan 0.000 0.442 1043 S N -1.930 113.806 115.700 0.060 0.000 2.561 1043 S HA -0.015 4.452 4.470 -0.005 0.000 0.225 1043 S C 0.959 175.589 174.600 0.050 0.000 0.977 1043 S CA 0.228 58.469 58.200 0.067 0.000 0.926 1043 S CB -0.486 62.749 63.200 0.058 0.000 0.769 1043 S HN 0.478 nan 8.310 nan 0.000 0.533 1044 T N -3.240 111.332 114.554 0.029 0.000 2.916 1044 T HA 0.817 5.164 4.350 -0.005 0.000 0.292 1044 T C 1.045 175.736 174.700 -0.016 0.000 1.055 1044 T CA -0.377 61.724 62.100 0.001 0.000 1.009 1044 T CB 1.541 70.410 68.868 0.001 0.000 1.118 1044 T HN 0.082 nan 8.240 nan 0.000 0.497 1045 A N 0.963 123.752 122.820 -0.052 0.000 1.902 1045 A HA -0.046 4.271 4.320 -0.005 0.000 0.217 1045 A C 2.206 179.771 177.584 -0.032 0.000 1.181 1045 A CA 1.301 53.300 52.037 -0.065 0.000 0.623 1045 A CB -0.885 18.057 19.000 -0.096 0.000 0.818 1045 A HN 0.877 nan 8.150 nan 0.000 0.443 1046 E N -0.428 119.759 120.200 -0.022 0.000 2.110 1046 E HA -0.142 4.204 4.350 -0.005 0.000 0.193 1046 E C 2.194 178.795 176.600 0.002 0.000 0.988 1046 E CA 1.181 57.575 56.400 -0.009 0.000 0.804 1046 E CB -0.712 28.984 29.700 -0.006 0.000 0.745 1046 E HN 0.581 nan 8.360 nan 0.000 0.458 1047 G N 1.033 109.837 108.800 0.007 0.000 2.418 1047 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.217 1047 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.217 1047 G C 1.726 176.641 174.900 0.024 0.000 1.158 1047 G CA 0.617 45.729 45.100 0.019 0.000 0.771 1047 G HN 0.202 nan 8.290 nan 0.000 0.545 1048 R N 0.016 120.526 120.500 0.017 0.000 2.073 1048 R HA 0.064 4.401 4.340 -0.005 0.000 0.229 1048 R C 2.592 178.897 176.300 0.009 0.000 1.120 1048 R CA 1.220 57.330 56.100 0.016 0.000 0.967 1048 R CB -0.207 30.097 30.300 0.006 0.000 0.862 1048 R HN 0.164 nan 8.270 nan 0.000 0.436 1049 K N 0.546 120.946 120.400 0.000 0.000 2.032 1049 K HA -0.221 4.096 4.320 -0.005 0.000 0.209 1049 K C 2.161 178.774 176.600 0.023 0.000 1.048 1049 K CA 1.522 57.810 56.287 0.002 0.000 0.927 1049 K CB -0.098 32.400 32.500 -0.004 0.000 0.712 1049 K HN -0.044 nan 8.250 nan 0.000 0.441 1050 Q N 0.134 119.950 119.800 0.026 0.000 2.079 1050 Q HA -0.020 4.316 4.340 -0.005 0.000 0.200 1050 Q C 1.805 177.839 176.000 0.056 0.000 0.974 1050 Q CA 1.899 57.724 55.803 0.035 0.000 0.840 1050 Q CB -0.390 28.365 28.738 0.028 0.000 0.898 1050 Q HN 0.303 nan 8.270 nan 0.000 0.430 1051 A N 0.212 123.071 122.820 0.065 0.000 1.877 1051 A HA -0.162 4.155 4.320 -0.005 0.000 0.216 1051 A C 2.155 179.838 177.584 0.165 0.000 1.186 1051 A CA 1.577 53.674 52.037 0.099 0.000 0.620 1051 A CB -0.797 18.262 19.000 0.098 0.000 0.822 1051 A HN 0.472 nan 8.150 nan 0.000 0.443 1052 I N -0.283 120.379 120.570 0.152 0.000 2.163 1052 I HA -0.304 3.863 4.170 -0.005 0.000 0.243 1052 I C 2.983 179.241 176.117 0.236 0.000 1.085 1052 I CA 1.137 62.580 61.300 0.238 0.000 1.347 1052 I CB -0.321 37.695 38.000 0.027 0.000 1.044 1052 I HN 0.369 nan 8.210 nan 0.000 0.408 1053 A N 0.377 123.272 122.820 0.124 0.000 1.877 1053 A HA -0.237 4.080 4.320 -0.005 0.000 0.216 1053 A C 1.973 179.605 177.584 0.081 0.000 1.186 1053 A CA 2.043 54.134 52.037 0.091 0.000 0.620 1053 A CB -0.608 18.425 19.000 0.055 0.000 0.822 1053 A HN 0.344 nan 8.150 nan 0.000 0.443 1054 D N -0.334 120.112 120.400 0.076 0.000 2.144 1054 D HA -0.101 4.536 4.640 -0.005 0.000 0.199 1054 D C 2.063 178.388 176.300 0.041 0.000 0.984 1054 D CA 1.386 55.417 54.000 0.052 0.000 0.834 1054 D CB -0.341 40.489 40.800 0.049 0.000 0.955 1054 D HN 0.227 nan 8.370 nan 0.000 0.465 1055 V N 0.934 120.886 119.914 0.065 0.000 2.323 1055 V HA -0.167 3.950 4.120 -0.005 0.000 0.244 1055 V C 2.615 178.672 176.094 -0.061 0.000 1.041 1055 V CA 0.972 63.255 62.300 -0.029 0.000 1.025 1055 V CB -0.390 31.369 31.823 -0.108 0.000 0.656 1055 V HN 0.190 nan 8.190 nan 0.000 0.451 1056 L N 0.204 121.444 121.223 0.029 0.000 2.191 1056 L HA -0.148 4.189 4.340 -0.005 0.000 0.212 1056 L C 2.611 179.484 176.870 0.006 0.000 1.103 1056 L CA 1.270 56.124 54.840 0.024 0.000 0.769 1056 L CB -0.717 41.407 42.059 0.109 0.000 0.908 1056 L HN 0.381 nan 8.230 nan 0.000 0.438 1057 A N 0.149 122.977 122.820 0.013 0.000 2.015 1057 A HA -0.169 4.148 4.320 -0.005 0.000 0.219 1057 A C 2.184 179.762 177.584 -0.009 0.000 1.163 1057 A CA 1.347 53.388 52.037 0.006 0.000 0.646 1057 A CB -0.183 18.824 19.000 0.012 0.000 0.806 1057 A HN 0.357 nan 8.150 nan 0.000 0.448 1058 K N -1.669 118.718 120.400 -0.023 0.000 2.393 1058 K HA 0.138 4.455 4.320 -0.005 0.000 0.193 1058 K C -0.041 176.531 176.600 -0.046 0.000 1.026 1058 K CA 0.292 56.559 56.287 -0.032 0.000 1.064 1058 K CB 0.226 32.703 32.500 -0.037 0.000 0.833 1058 K HN 0.429 nan 8.250 nan 0.000 0.521 1059 C N 1.331 120.598 119.300 -0.056 0.000 2.778 1059 C HA 0.130 4.587 4.460 -0.005 0.000 0.252 1059 C C 1.836 176.802 174.990 -0.040 0.000 1.693 1059 C CA -0.729 58.250 59.018 -0.064 0.000 1.724 1059 C CB -0.837 26.831 27.740 -0.120 0.000 3.153 1059 C HN 0.446 nan 8.230 nan 0.000 0.493 1060 S N 0.671 116.357 115.700 -0.024 0.000 2.442 1060 S HA -0.117 4.350 4.470 -0.005 0.000 0.236 1060 S C 1.490 176.081 174.600 -0.015 0.000 1.007 1060 S CA 1.286 59.478 58.200 -0.014 0.000 0.965 1060 S CB -0.141 63.054 63.200 -0.009 0.000 0.773 1060 S HN 0.574 nan 8.310 nan 0.000 0.504 1061 K N 1.460 121.849 120.400 -0.019 0.000 2.358 1061 K HA 0.388 4.704 4.320 -0.005 0.000 0.197 1061 K C 1.052 177.641 176.600 -0.019 0.000 1.025 1061 K CA 0.591 56.869 56.287 -0.016 0.000 1.104 1061 K CB 0.298 32.789 32.500 -0.014 0.000 0.855 1061 K HN 0.575 nan 8.250 nan 0.000 0.531 1062 G N 1.818 110.602 108.800 -0.027 0.000 2.462 1062 G HA2 -0.110 3.847 3.960 -0.005 0.000 0.685 1062 G HA3 -0.110 3.847 3.960 -0.005 0.000 0.685 1062 G C -0.840 174.033 174.900 -0.045 0.000 1.295 1062 G CA -0.487 44.593 45.100 -0.033 0.000 0.941 1062 G HN 0.143 nan 8.290 nan 0.000 0.554 1063 M N -1.621 117.950 119.600 -0.048 0.000 2.531 1063 M HA 0.772 5.249 4.480 -0.005 0.000 0.286 1063 M C -0.810 175.475 176.300 -0.025 0.000 1.232 1063 M CA -0.930 54.337 55.300 -0.055 0.000 0.877 1063 M CB 2.302 34.833 32.600 -0.115 0.000 1.726 1063 M HN 0.224 nan 8.290 nan 0.000 0.463 1064 D N 1.058 121.453 120.400 -0.010 0.000 2.354 1064 D HA 0.384 5.021 4.640 -0.005 0.000 0.209 1064 D C 0.506 176.791 176.300 -0.026 0.000 1.015 1064 D CA 0.868 54.877 54.000 0.015 0.000 0.867 1064 D CB 0.901 41.751 40.800 0.082 0.000 0.933 1064 D HN 0.867 nan 8.370 nan 0.000 0.520 1065 G N -0.160 108.607 108.800 -0.055 0.000 2.601 1065 G HA2 0.500 4.457 3.960 -0.005 0.000 0.291 1065 G HA3 0.500 4.457 3.960 -0.005 0.000 0.291 1065 G C -2.283 172.597 174.900 -0.033 0.000 1.456 1065 G CA -0.649 44.420 45.100 -0.053 0.000 0.804 1065 G HN 0.031 nan 8.290 nan 0.000 0.499 1066 L N 0.370 121.604 121.223 0.018 0.000 2.493 1066 L HA 0.798 5.135 4.340 -0.005 0.000 0.265 1066 L C -1.298 175.595 176.870 0.039 0.000 0.954 1066 L CA -0.686 54.186 54.840 0.054 0.000 0.844 1066 L CB 2.307 44.472 42.059 0.176 0.000 1.302 1066 L HN 0.519 nan 8.230 nan 0.000 0.405 1067 V N 6.155 126.085 119.914 0.026 0.000 2.482 1067 V HA 0.443 4.560 4.120 -0.005 0.000 0.295 1067 V C -0.374 175.736 176.094 0.027 0.000 1.026 1067 V CA -0.473 61.834 62.300 0.011 0.000 0.856 1067 V CB 1.595 33.416 31.823 -0.004 0.000 1.001 1067 V HN 0.604 nan 8.190 nan 0.000 0.424 1068 L N 4.305 125.537 121.223 0.016 0.000 2.287 1068 L HA 0.346 4.683 4.340 -0.005 0.000 0.280 1068 L C 0.411 177.284 176.870 0.005 0.000 1.055 1068 L CA -0.179 54.672 54.840 0.019 0.000 0.863 1068 L CB 0.791 42.850 42.059 0.000 0.000 1.245 1068 L HN 0.756 nan 8.230 nan 0.000 0.432 1069 C N 1.306 120.617 119.300 0.019 0.000 3.038 1069 C HA 0.335 4.792 4.460 -0.005 0.000 0.279 1069 C C 1.584 176.591 174.990 0.030 0.000 1.276 1069 C CA -0.664 58.366 59.018 0.020 0.000 1.697 1069 C CB -0.417 27.337 27.740 0.023 0.000 2.032 1069 C HN 0.812 nan 8.230 nan 0.000 0.636 1070 A N 1.101 123.940 122.820 0.032 0.000 2.511 1070 A HA 0.544 4.861 4.320 -0.005 0.000 0.242 1070 A C 0.540 178.150 177.584 0.043 0.000 1.069 1070 A CA 1.093 53.155 52.037 0.041 0.000 0.763 1070 A CB -0.264 18.763 19.000 0.044 0.000 1.001 1070 A HN 0.811 nan 8.150 nan 0.000 0.498 1071 G N 0.199 109.035 108.800 0.060 0.000 2.556 1071 G HA2 0.514 4.471 3.960 -0.005 0.000 0.294 1071 G HA3 0.514 4.471 3.960 -0.005 0.000 0.294 1071 G C -1.558 173.407 174.900 0.109 0.000 1.516 1071 G CA -0.811 44.339 45.100 0.083 0.000 0.824 1071 G HN 0.778 nan 8.290 nan 0.000 0.535 1072 L N 0.665 121.975 121.223 0.145 0.000 2.381 1072 L HA 0.778 5.115 4.340 -0.005 0.000 0.268 1072 L C 0.939 177.949 176.870 0.233 0.000 0.997 1072 L CA -0.814 54.111 54.840 0.143 0.000 0.818 1072 L CB 2.274 44.399 42.059 0.111 0.000 1.310 1072 L HN 0.818 nan 8.230 nan 0.000 0.416 1073 G N 1.758 110.628 108.800 0.116 0.000 2.568 1073 G HA2 0.653 4.610 3.960 -0.005 0.000 0.293 1073 G HA3 0.653 4.610 3.960 -0.005 0.000 0.293 1073 G C -2.768 172.109 174.900 -0.038 0.000 1.347 1073 G CA -1.326 43.746 45.100 -0.047 0.000 1.039 1073 G HN 0.284 nan 8.290 nan 0.000 0.523 1074 P HA 0.206 nan 4.420 nan 0.000 0.280 1074 P C -0.181 177.099 177.300 -0.035 0.000 1.278 1074 P CA 0.187 63.257 63.100 -0.050 0.000 0.787 1074 P CB 0.326 31.974 31.700 -0.087 0.000 1.163 1075 Q N -4.208 115.584 119.800 -0.012 0.000 2.253 1075 Q HA -0.182 4.154 4.340 -0.005 0.000 0.186 1075 Q C -0.097 175.905 176.000 0.003 0.000 0.624 1075 Q CA 1.794 57.592 55.803 -0.008 0.000 1.417 1075 Q CB -3.280 25.446 28.738 -0.021 0.000 1.543 1075 Q HN 0.414 nan 8.270 nan 0.000 0.809 1076 T N 0.626 115.189 114.554 0.015 0.000 2.908 1076 T HA 0.014 4.361 4.350 -0.005 0.000 0.301 1076 T C 1.390 176.103 174.700 0.023 0.000 1.019 1076 T CA 0.575 62.691 62.100 0.026 0.000 1.152 1076 T CB 0.948 69.844 68.868 0.047 0.000 0.966 1076 T HN 0.344 nan 8.240 nan 0.000 0.540 1077 K N 2.913 123.324 120.400 0.019 0.000 1.990 1077 K HA -0.158 4.159 4.320 -0.005 0.000 0.225 1077 K C 0.789 177.398 176.600 0.016 0.000 1.053 1077 K CA 1.643 57.939 56.287 0.014 0.000 0.982 1077 K CB -0.311 32.198 32.500 0.014 0.000 0.734 1077 K HN 0.573 nan 8.250 nan 0.000 0.448 1078 V N 0.662 120.589 119.914 0.021 0.000 2.334 1078 V HA 0.174 4.291 4.120 -0.005 0.000 0.267 1078 V C 1.176 177.290 176.094 0.035 0.000 1.040 1078 V CA -0.353 61.960 62.300 0.022 0.000 0.866 1078 V CB 1.026 32.862 31.823 0.023 0.000 1.019 1078 V HN 0.306 nan 8.190 nan 0.000 0.468 1079 L N 4.060 125.303 121.223 0.033 0.000 2.187 1079 L HA -0.034 4.303 4.340 -0.005 0.000 0.213 1079 L C 2.583 179.489 176.870 0.060 0.000 1.100 1079 L CA 1.738 56.606 54.840 0.047 0.000 0.765 1079 L CB -0.646 41.437 42.059 0.040 0.000 0.904 1079 L HN 0.850 nan 8.230 nan 0.000 0.437 1080 G N 0.043 108.876 108.800 0.054 0.000 2.432 1080 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.219 1080 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.219 1080 G C 1.369 176.319 174.900 0.083 0.000 1.135 1080 G CA 0.604 45.745 45.100 0.068 0.000 0.767 1080 G HN 0.346 nan 8.290 nan 0.000 0.550 1081 N N 0.341 119.084 118.700 0.073 0.000 2.309 1081 N HA -0.073 4.664 4.740 -0.005 0.000 0.182 1081 N C 2.284 177.853 175.510 0.097 0.000 1.018 1081 N CA 0.748 53.847 53.050 0.081 0.000 0.876 1081 N CB -0.326 38.200 38.487 0.064 0.000 0.972 1081 N HN 0.203 nan 8.380 nan 0.000 0.434 1082 V N 0.583 120.555 119.914 0.096 0.000 2.287 1082 V HA -0.180 3.937 4.120 -0.005 0.000 0.248 1082 V C 2.363 178.521 176.094 0.106 0.000 1.053 1082 V CA 1.250 63.617 62.300 0.112 0.000 1.027 1082 V CB -0.481 31.418 31.823 0.127 0.000 0.646 1082 V HN 0.071 nan 8.190 nan 0.000 0.447 1083 V N -0.471 119.506 119.914 0.105 0.000 2.358 1083 V HA -0.219 3.898 4.120 -0.005 0.000 0.246 1083 V C 2.554 178.764 176.094 0.192 0.000 1.047 1083 V CA 2.250 64.615 62.300 0.108 0.000 1.035 1083 V CB -0.577 31.308 31.823 0.102 0.000 0.658 1083 V HN 0.534 nan 8.190 nan 0.000 0.452 1084 S N -0.090 115.751 115.700 0.234 0.000 2.348 1084 S HA -0.165 4.301 4.470 -0.005 0.000 0.221 1084 S C 1.996 176.747 174.600 0.252 0.000 1.033 1084 S CA 1.665 60.061 58.200 0.326 0.000 1.010 1084 S CB -0.207 63.113 63.200 0.200 0.000 0.891 1084 S HN 0.374 nan 8.310 nan 0.000 0.442 1085 V N 2.679 122.685 119.914 0.154 0.000 2.323 1085 V HA -0.123 3.994 4.120 -0.005 0.000 0.244 1085 V C 2.045 178.187 176.094 0.079 0.000 1.041 1085 V CA 1.600 63.966 62.300 0.110 0.000 1.025 1085 V CB -0.906 30.969 31.823 0.087 0.000 0.656 1085 V HN 0.364 nan 8.190 nan 0.000 0.451 1086 N N -0.876 117.866 118.700 0.070 0.000 2.120 1086 N HA -0.166 4.571 4.740 -0.005 0.000 0.188 1086 N C 1.601 177.109 175.510 -0.005 0.000 1.024 1086 N CA 1.740 54.801 53.050 0.018 0.000 0.852 1086 N CB -0.331 38.150 38.487 -0.011 0.000 1.003 1086 N HN 0.658 nan 8.380 nan 0.000 0.424 1087 Y N -0.467 119.753 120.300 -0.135 0.000 2.259 1087 Y HA 0.144 4.695 4.550 0.001 0.000 0.285 1087 Y C 1.719 177.465 175.900 -0.256 0.000 1.130 1087 Y CA 0.760 58.695 58.100 -0.275 0.000 1.144 1087 Y CB -0.579 37.589 38.460 -0.487 0.000 1.093 1087 Y HN -0.158 nan 8.280 nan 0.000 0.507 1088 F N 0.505 120.516 119.950 0.100 0.000 2.216 1088 F HA -0.036 4.490 4.527 -0.002 0.000 0.300 1088 F C 2.554 178.314 175.800 -0.066 0.000 1.085 1088 F CA 1.451 59.452 58.000 0.001 0.000 1.326 1088 F CB -1.205 37.849 39.000 0.091 0.000 1.027 1088 F HN 0.205 nan 8.300 nan 0.000 0.497 1089 G N -0.787 108.086 108.800 0.122 0.000 2.470 1089 G HA2 -0.056 3.901 3.960 -0.005 0.000 0.220 1089 G HA3 -0.056 3.901 3.960 -0.005 0.000 0.220 1089 G C 1.718 176.608 174.900 -0.017 0.000 1.121 1089 G CA 0.898 46.031 45.100 0.056 0.000 0.766 1089 G HN 0.474 nan 8.290 nan 0.000 0.553 1090 A N -0.453 122.310 122.820 -0.095 0.000 1.909 1090 A HA 0.194 4.511 4.320 -0.005 0.000 0.209 1090 A C 2.366 179.835 177.584 -0.193 0.000 1.247 1090 A CA 1.845 53.796 52.037 -0.143 0.000 0.660 1090 A CB -0.860 18.024 19.000 -0.193 0.000 0.910 1090 A HN 0.240 nan 8.150 nan 0.000 0.465 1091 T N -0.043 114.322 114.554 -0.316 0.000 2.684 1091 T HA -0.181 4.166 4.350 -0.005 0.000 0.267 1091 T C 1.708 176.330 174.700 -0.130 0.000 1.036 1091 T CA 2.088 64.014 62.100 -0.290 0.000 1.148 1091 T CB -0.358 68.215 68.868 -0.492 0.000 0.863 1091 T HN 0.577 nan 8.240 nan 0.000 0.436 1092 E N -0.021 120.138 120.200 -0.068 0.000 2.150 1092 E HA -0.067 4.280 4.350 -0.005 0.000 0.193 1092 E C 2.184 178.664 176.600 -0.200 0.000 0.985 1092 E CA 0.903 57.266 56.400 -0.062 0.000 0.814 1092 E CB -0.114 29.587 29.700 0.001 0.000 0.752 1092 E HN 0.356 nan 8.360 nan 0.000 0.466 1093 L N 0.567 121.639 121.223 -0.253 0.000 2.044 1093 L HA -0.141 4.196 4.340 -0.005 0.000 0.205 1093 L C 2.524 179.076 176.870 -0.529 0.000 1.075 1093 L CA 1.532 56.035 54.840 -0.562 0.000 0.747 1093 L CB -0.588 41.298 42.059 -0.288 0.000 0.903 1093 L HN 0.260 nan 8.230 nan 0.000 0.435 1094 M N -1.983 117.545 119.600 -0.119 0.000 2.159 1094 M HA -0.146 4.331 4.480 -0.005 0.000 0.263 1094 M C 1.447 177.898 176.300 0.251 0.000 1.063 1094 M CA 1.880 57.280 55.300 0.167 0.000 1.110 1094 M CB -0.679 31.987 32.600 0.110 0.000 1.374 1094 M HN 0.050 nan 8.290 nan 0.000 0.411 1095 D N 1.428 121.879 120.400 0.086 0.000 2.144 1095 D HA -0.012 4.624 4.640 -0.005 0.000 0.200 1095 D C 2.256 178.548 176.300 -0.012 0.000 0.978 1095 D CA 1.866 55.921 54.000 0.093 0.000 0.833 1095 D CB -0.158 40.669 40.800 0.044 0.000 0.961 1095 D HN 0.588 nan 8.370 nan 0.000 0.470 1096 A N -0.159 122.567 122.820 -0.158 0.000 2.067 1096 A HA -0.052 4.265 4.320 -0.005 0.000 0.217 1096 A C 1.406 178.992 177.584 0.004 0.000 1.156 1096 A CA 0.577 52.515 52.037 -0.165 0.000 0.683 1096 A CB -0.441 18.369 19.000 -0.317 0.000 0.808 1096 A HN 0.102 nan 8.150 nan 0.000 0.455 1097 F N -0.727 119.242 119.950 0.031 0.000 2.776 1097 F HA 0.236 4.750 4.527 -0.020 0.000 0.300 1097 F C 1.681 177.433 175.800 -0.081 0.000 1.116 1097 F CA -0.941 57.061 58.000 0.003 0.000 1.375 1097 F CB -0.708 38.320 39.000 0.048 0.000 1.109 1097 F HN 0.147 nan 8.300 nan 0.000 0.585 1098 L N 1.037 122.253 121.223 -0.011 0.000 2.013 1098 L HA -0.184 4.153 4.340 -0.005 0.000 0.212 1098 L C -0.419 176.307 176.870 -0.241 0.000 1.073 1098 L CA 2.049 56.669 54.840 -0.368 0.000 0.753 1098 L CB -1.315 40.398 42.059 -0.576 0.000 0.890 1098 L HN 0.031 nan 8.230 nan 0.000 0.432 1099 P HA -0.184 nan 4.420 nan 0.000 0.216 1099 P C 1.351 178.612 177.300 -0.064 0.000 1.153 1099 P CA 1.930 64.978 63.100 -0.088 0.000 0.858 1099 P CB -0.050 31.626 31.700 -0.039 0.000 0.789 1100 A N -0.955 121.851 122.820 -0.024 0.000 1.898 1100 A HA -0.143 4.174 4.320 -0.005 0.000 0.216 1100 A C 2.056 179.609 177.584 -0.052 0.000 1.181 1100 A CA 1.238 53.258 52.037 -0.028 0.000 0.620 1100 A CB -1.584 17.404 19.000 -0.020 0.000 0.819 1100 A HN 0.055 nan 8.150 nan 0.000 0.442 1101 L N 0.240 121.423 121.223 -0.066 0.000 2.042 1101 L HA -0.161 4.176 4.340 -0.005 0.000 0.210 1101 L C 2.249 179.059 176.870 -0.099 0.000 1.076 1101 L CA 1.952 56.745 54.840 -0.078 0.000 0.749 1101 L CB -0.978 41.014 42.059 -0.111 0.000 0.893 1101 L HN 0.403 nan 8.230 nan 0.000 0.432 1102 K N -0.511 119.805 120.400 -0.140 0.000 2.152 1102 K HA -0.204 4.113 4.320 -0.005 0.000 0.206 1102 K C 1.803 178.359 176.600 -0.074 0.000 1.048 1102 K CA 1.329 57.541 56.287 -0.125 0.000 0.933 1102 K CB -0.108 32.309 32.500 -0.139 0.000 0.721 1102 K HN 0.353 nan 8.250 nan 0.000 0.447 1103 K N 0.398 120.765 120.400 -0.055 0.000 2.418 1103 K HA 0.034 4.350 4.320 -0.005 0.000 0.195 1103 K C 1.118 177.712 176.600 -0.009 0.000 1.035 1103 K CA 0.117 56.386 56.287 -0.030 0.000 1.003 1103 K CB 0.379 32.864 32.500 -0.026 0.000 0.793 1103 K HN 0.115 nan 8.250 nan 0.000 0.494 1104 G N 0.396 109.190 108.800 -0.011 0.000 2.651 1104 G HA2 -0.065 3.892 3.960 -0.005 0.000 0.260 1104 G HA3 -0.065 3.892 3.960 -0.005 0.000 0.260 1104 G C -1.019 173.916 174.900 0.058 0.000 1.216 1104 G CA -0.393 44.722 45.100 0.025 0.000 0.913 1104 G HN 0.249 nan 8.290 nan 0.000 0.535 1105 H N 0.139 119.206 119.070 -0.005 0.000 2.552 1105 H HA 0.166 4.718 4.556 -0.006 0.000 0.311 1105 H C 0.128 175.461 175.328 0.009 0.000 1.071 1105 H CA -0.050 56.000 56.048 0.003 0.000 1.307 1105 H CB 0.269 30.039 29.762 0.013 0.000 1.416 1105 H HN 0.657 nan 8.280 nan 0.000 0.464 1106 Q N 2.665 122.221 119.800 -0.407 0.000 2.435 1106 Q HA -0.154 4.183 4.340 -0.005 0.000 0.312 1106 Q C -2.170 173.758 176.000 -0.120 0.000 1.333 1106 Q CA 0.098 55.723 55.803 -0.297 0.000 0.883 1106 Q CB -0.865 27.636 28.738 -0.395 0.000 1.170 1106 Q HN 0.625 nan 8.270 nan 0.000 0.443 1107 P HA 0.244 nan 4.420 nan 0.000 0.265 1107 P C -0.673 176.625 177.300 -0.003 0.000 1.193 1107 P CA 0.528 63.613 63.100 -0.026 0.000 0.765 1107 P CB 1.313 32.996 31.700 -0.029 0.000 0.823 1108 A N 1.861 124.697 122.820 0.027 0.000 2.612 1108 A HA 0.787 5.104 4.320 -0.005 0.000 0.293 1108 A C -1.574 176.060 177.584 0.085 0.000 1.075 1108 A CA -0.385 51.684 52.037 0.053 0.000 0.680 1108 A CB 1.603 20.594 19.000 -0.015 0.000 1.279 1108 A HN 0.647 nan 8.150 nan 0.000 0.411 1109 A N 0.021 122.899 122.820 0.096 0.000 2.515 1109 A HA 0.796 5.113 4.320 -0.005 0.000 0.298 1109 A C -1.423 176.141 177.584 -0.033 0.000 1.059 1109 A CA -0.520 51.553 52.037 0.061 0.000 0.698 1109 A CB 1.630 20.716 19.000 0.143 0.000 1.289 1109 A HN 1.659 nan 8.150 nan 0.000 0.404 1110 V N 1.395 121.284 119.914 -0.043 0.000 2.638 1110 V HA 0.571 4.688 4.120 -0.005 0.000 0.306 1110 V C -0.705 175.348 176.094 -0.069 0.000 1.052 1110 V CA -0.541 61.720 62.300 -0.064 0.000 0.885 1110 V CB 1.833 33.631 31.823 -0.041 0.000 0.999 1110 V HN 0.747 nan 8.190 nan 0.000 0.424 1111 V N 5.499 125.355 119.914 -0.098 0.000 2.495 1111 V HA 0.499 4.616 4.120 -0.005 0.000 0.298 1111 V C -0.132 175.916 176.094 -0.077 0.000 1.031 1111 V CA -0.524 61.716 62.300 -0.099 0.000 0.871 1111 V CB 2.025 33.755 31.823 -0.156 0.000 0.988 1111 V HN 0.685 nan 8.190 nan 0.000 0.432 1112 I N 3.848 124.386 120.570 -0.054 0.000 2.308 1112 I HA 0.229 4.396 4.170 -0.005 0.000 0.293 1112 I C 0.942 177.026 176.117 -0.054 0.000 1.078 1112 I CA 0.624 61.902 61.300 -0.037 0.000 1.292 1112 I CB 1.208 39.204 38.000 -0.008 0.000 1.423 1112 I HN 0.763 nan 8.210 nan 0.000 0.493 1113 S N 4.261 119.922 115.700 -0.065 0.000 3.757 1113 S HA 0.503 4.970 4.470 -0.005 0.000 0.190 1113 S C 0.114 174.671 174.600 -0.072 0.000 0.948 1113 S CA -0.084 58.060 58.200 -0.092 0.000 1.592 1113 S CB 0.985 64.124 63.200 -0.101 0.000 0.656 1113 S HN 0.653 nan 8.310 nan 0.000 0.640 1114 S N -1.257 114.398 115.700 -0.074 0.000 2.680 1114 S HA 0.199 4.666 4.470 -0.005 0.000 0.284 1114 S C 0.313 174.871 174.600 -0.071 0.000 1.055 1114 S CA -0.064 58.119 58.200 -0.028 0.000 0.849 1114 S CB 0.606 63.812 63.200 0.010 0.000 1.068 1114 S HN 1.149 nan 8.310 nan 0.000 0.453 1115 V N 2.005 121.885 119.914 -0.056 0.000 2.867 1115 V HA 0.176 4.293 4.120 -0.005 0.000 0.260 1115 V C 2.296 178.170 176.094 -0.366 0.000 1.099 1115 V CA 2.057 64.281 62.300 -0.126 0.000 1.122 1115 V CB -1.554 30.236 31.823 -0.055 0.000 0.708 1115 V HN 1.147 nan 8.190 nan 0.000 0.490 1116 A N 1.702 124.322 122.820 -0.334 0.000 2.125 1116 A HA -0.090 4.226 4.320 -0.005 0.000 0.219 1116 A C 2.465 179.848 177.584 -0.335 0.000 1.156 1116 A CA 1.725 53.445 52.037 -0.528 0.000 0.671 1116 A CB -0.816 18.222 19.000 0.064 0.000 0.794 1116 A HN 0.937 nan 8.150 nan 0.000 0.459 1117 S N -0.620 114.947 115.700 -0.222 0.000 2.474 1117 S HA 0.174 4.641 4.470 -0.005 0.000 0.235 1117 S C 1.529 176.078 174.600 -0.085 0.000 0.997 1117 S CA 0.923 59.048 58.200 -0.125 0.000 0.949 1117 S CB -0.264 62.872 63.200 -0.107 0.000 0.766 1117 S HN 0.855 nan 8.310 nan 0.000 0.517 1118 A N 0.344 123.083 122.820 -0.136 0.000 2.348 1118 A HA 0.303 4.620 4.320 -0.005 0.000 0.224 1118 A C 1.345 178.982 177.584 0.087 0.000 1.227 1118 A CA -0.186 51.834 52.037 -0.029 0.000 0.885 1118 A CB -0.419 18.571 19.000 -0.016 0.000 0.933 1118 A HN 0.525 nan 8.150 nan 0.000 0.506 1119 H N -0.411 118.682 119.070 0.038 0.000 2.547 1119 H HA 0.339 4.896 4.556 0.001 0.000 0.272 1119 H C 0.096 175.443 175.328 0.030 0.000 0.989 1119 H CA 0.443 56.515 56.048 0.040 0.000 1.214 1119 H CB -0.040 29.755 29.762 0.054 0.000 1.389 1119 H HN 0.331 nan 8.280 nan 0.000 0.577 1120 L N -0.603 120.702 121.223 0.137 0.000 2.393 1120 L HA 0.626 4.963 4.340 -0.005 0.000 0.260 1120 L C -0.314 176.597 176.870 0.068 0.000 1.002 1120 L CA -1.334 53.556 54.840 0.083 0.000 0.818 1120 L CB 2.273 44.371 42.059 0.064 0.000 1.369 1120 L HN -0.085 nan 8.230 nan 0.000 0.412 1121 A N 0.681 123.532 122.820 0.051 0.000 2.309 1121 A HA 0.328 4.645 4.320 -0.005 0.000 0.298 1121 A C 0.380 178.013 177.584 0.082 0.000 1.165 1121 A CA -0.300 51.776 52.037 0.064 0.000 0.821 1121 A CB 0.282 19.304 19.000 0.037 0.000 1.102 1121 A HN 0.787 nan 8.150 nan 0.000 0.500 1122 F N 2.153 122.087 119.950 -0.028 0.000 2.120 1122 F HA -0.277 4.246 4.527 -0.005 0.000 0.300 1122 F C 1.998 177.777 175.800 -0.034 0.000 1.095 1122 F CA 2.518 60.496 58.000 -0.036 0.000 1.249 1122 F CB 0.216 39.194 39.000 -0.037 0.000 0.995 1122 F HN 0.725 nan 8.300 nan 0.000 0.480 1123 D N -0.687 119.679 120.400 -0.056 0.000 2.371 1123 D HA -0.121 4.516 4.640 -0.005 0.000 0.221 1123 D C 1.031 177.243 176.300 -0.146 0.000 0.986 1123 D CA 0.797 54.710 54.000 -0.145 0.000 0.899 1123 D CB -0.521 40.266 40.800 -0.023 0.000 0.902 1123 D HN 0.279 nan 8.370 nan 0.000 0.530 1124 K N -0.103 120.226 120.400 -0.117 0.000 2.478 1124 K HA 0.089 4.406 4.320 -0.005 0.000 0.205 1124 K C 0.090 176.627 176.600 -0.104 0.000 1.033 1124 K CA -0.457 55.776 56.287 -0.089 0.000 1.091 1124 K CB 0.342 32.818 32.500 -0.040 0.000 0.844 1124 K HN 0.001 nan 8.250 nan 0.000 0.507 1125 N N 2.569 121.162 118.700 -0.178 0.000 2.406 1125 N HA 0.110 4.846 4.740 -0.005 0.000 0.251 1125 N C -2.064 173.335 175.510 -0.185 0.000 1.069 1125 N CA -1.801 51.147 53.050 -0.169 0.000 0.947 1125 N CB 1.587 39.943 38.487 -0.218 0.000 1.111 1125 N HN -0.152 nan 8.380 nan 0.000 0.497 1126 P HA -0.060 nan 4.420 nan 0.000 0.219 1126 P C 1.002 178.232 177.300 -0.116 0.000 1.146 1126 P CA 1.049 64.088 63.100 -0.101 0.000 0.808 1126 P CB 0.410 32.075 31.700 -0.058 0.000 0.779 1127 L N -2.372 118.771 121.223 -0.133 0.000 2.513 1127 L HA 0.168 4.505 4.340 -0.005 0.000 0.222 1127 L C 2.323 179.063 176.870 -0.216 0.000 1.096 1127 L CA 0.352 55.103 54.840 -0.149 0.000 0.857 1127 L CB -0.799 41.176 42.059 -0.140 0.000 1.026 1127 L HN -0.105 nan 8.230 nan 0.000 0.469 1128 A N 1.078 123.731 122.820 -0.279 0.000 1.870 1128 A HA -0.280 4.037 4.320 -0.005 0.000 0.219 1128 A C 2.090 179.519 177.584 -0.258 0.000 1.224 1128 A CA 2.098 53.899 52.037 -0.393 0.000 0.650 1128 A CB -0.864 17.553 19.000 -0.972 0.000 0.836 1128 A HN 0.253 nan 8.150 nan 0.000 0.454 1129 L N -0.517 120.562 121.223 -0.240 0.000 2.013 1129 L HA -0.192 4.145 4.340 -0.005 0.000 0.212 1129 L C 3.069 179.900 176.870 -0.065 0.000 1.073 1129 L CA 2.252 57.019 54.840 -0.121 0.000 0.753 1129 L CB -1.113 40.881 42.059 -0.108 0.000 0.890 1129 L HN 0.454 nan 8.230 nan 0.000 0.432 1130 A N -0.782 121.991 122.820 -0.078 0.000 1.877 1130 A HA -0.163 4.154 4.320 -0.005 0.000 0.216 1130 A C 2.323 179.901 177.584 -0.009 0.000 1.186 1130 A CA 1.723 53.744 52.037 -0.027 0.000 0.620 1130 A CB -0.824 18.161 19.000 -0.026 0.000 0.822 1130 A HN 0.381 nan 8.150 nan 0.000 0.443 1131 L N -1.093 120.029 121.223 -0.168 0.000 2.046 1131 L HA -0.196 4.141 4.340 -0.005 0.000 0.208 1131 L C 2.659 179.435 176.870 -0.156 0.000 1.077 1131 L CA 1.818 56.402 54.840 -0.427 0.000 0.747 1131 L CB -0.558 40.821 42.059 -1.134 0.000 0.896 1131 L HN 0.514 nan 8.230 nan 0.000 0.432 1132 E N 0.080 120.259 120.200 -0.035 0.000 2.150 1132 E HA -0.185 4.162 4.350 -0.005 0.000 0.193 1132 E C 2.040 178.725 176.600 0.142 0.000 0.985 1132 E CA 0.966 57.444 56.400 0.131 0.000 0.814 1132 E CB 0.039 29.845 29.700 0.175 0.000 0.752 1132 E HN 0.468 nan 8.360 nan 0.000 0.466 1133 A N -0.236 122.649 122.820 0.108 0.000 2.208 1133 A HA 0.200 4.517 4.320 -0.005 0.000 0.209 1133 A C 1.600 179.277 177.584 0.154 0.000 1.161 1133 A CA 0.864 52.965 52.037 0.107 0.000 0.782 1133 A CB -0.277 18.762 19.000 0.064 0.000 0.816 1133 A HN 0.374 nan 8.150 nan 0.000 0.477 1134 G N -0.335 108.626 108.800 0.268 0.000 2.160 1134 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.251 1134 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.251 1134 G C -0.171 174.859 174.900 0.216 0.000 1.008 1134 G CA 0.345 45.680 45.100 0.392 0.000 0.724 1134 G HN 0.643 nan 8.290 nan 0.000 0.514 1135 E N 0.094 120.420 120.200 0.211 0.000 1.932 1135 E HA 0.279 4.625 4.350 -0.005 0.000 0.259 1135 E C 1.234 177.909 176.600 0.126 0.000 1.099 1135 E CA -0.087 56.372 56.400 0.097 0.000 0.970 1135 E CB 0.557 30.295 29.700 0.062 0.000 1.143 1135 E HN 0.625 nan 8.360 nan 0.000 0.441 1136 E N 2.612 122.795 120.200 -0.029 0.000 2.051 1136 E HA -0.251 4.096 4.350 -0.005 0.000 0.192 1136 E C 1.886 178.507 176.600 0.035 0.000 0.991 1136 E CA 1.317 57.692 56.400 -0.041 0.000 0.799 1136 E CB 0.086 29.485 29.700 -0.502 0.000 0.748 1136 E HN 0.513 nan 8.360 nan 0.000 0.449 1137 A N 1.496 124.308 122.820 -0.015 0.000 1.908 1137 A HA -0.249 4.068 4.320 -0.005 0.000 0.218 1137 A C 2.126 179.729 177.584 0.032 0.000 1.181 1137 A CA 1.898 53.941 52.037 0.009 0.000 0.627 1137 A CB -0.560 18.436 19.000 -0.007 0.000 0.818 1137 A HN 0.238 nan 8.150 nan 0.000 0.445 1138 K N -0.375 120.041 120.400 0.027 0.000 2.026 1138 K HA -0.099 4.218 4.320 -0.005 0.000 0.208 1138 K C 2.167 178.788 176.600 0.035 0.000 1.048 1138 K CA 1.282 57.581 56.287 0.020 0.000 0.929 1138 K CB -0.350 32.156 32.500 0.010 0.000 0.713 1138 K HN 0.361 nan 8.250 nan 0.000 0.439 1139 A N 1.447 124.304 122.820 0.063 0.000 1.902 1139 A HA -0.156 4.161 4.320 -0.005 0.000 0.217 1139 A C 2.090 179.719 177.584 0.074 0.000 1.181 1139 A CA 1.444 53.517 52.037 0.061 0.000 0.623 1139 A CB -0.450 18.610 19.000 0.100 0.000 0.818 1139 A HN 0.342 nan 8.150 nan 0.000 0.443 1140 R N -0.571 119.986 120.500 0.094 0.000 2.081 1140 R HA -0.052 4.285 4.340 -0.005 0.000 0.235 1140 R C 2.491 178.852 176.300 0.101 0.000 1.131 1140 R CA 1.138 57.292 56.100 0.092 0.000 0.960 1140 R CB -0.463 29.888 30.300 0.084 0.000 0.856 1140 R HN 0.513 nan 8.270 nan 0.000 0.436 1141 A N 1.427 124.313 122.820 0.110 0.000 1.902 1141 A HA -0.160 4.157 4.320 -0.005 0.000 0.217 1141 A C 2.151 179.882 177.584 0.245 0.000 1.181 1141 A CA 1.240 53.395 52.037 0.196 0.000 0.623 1141 A CB -0.532 18.522 19.000 0.091 0.000 0.818 1141 A HN 0.179 nan 8.150 nan 0.000 0.443 1142 I N 0.301 120.932 120.570 0.103 0.000 2.118 1142 I HA -0.291 3.876 4.170 -0.005 0.000 0.241 1142 I C 2.541 178.719 176.117 0.103 0.000 1.070 1142 I CA 1.979 63.324 61.300 0.075 0.000 1.327 1142 I CB -0.438 37.574 38.000 0.021 0.000 1.034 1142 I HN 0.374 nan 8.210 nan 0.000 0.405 1143 V N -1.652 118.311 119.914 0.082 0.000 2.667 1143 V HA -0.166 3.950 4.120 -0.005 0.000 0.252 1143 V C 1.884 178.014 176.094 0.060 0.000 1.065 1143 V CA 1.501 63.841 62.300 0.066 0.000 1.083 1143 V CB -0.895 30.962 31.823 0.057 0.000 0.692 1143 V HN 0.432 nan 8.190 nan 0.000 0.468 1144 E N -0.199 120.044 120.200 0.071 0.000 2.427 1144 E HA -0.063 4.284 4.350 -0.005 0.000 0.196 1144 E C 1.096 177.610 176.600 -0.143 0.000 1.028 1144 E CA 1.031 57.417 56.400 -0.023 0.000 0.864 1144 E CB -0.110 29.569 29.700 -0.034 0.000 0.813 1144 E HN 0.816 nan 8.360 nan 0.000 0.514 1145 H N -0.611 118.464 119.070 0.009 0.000 2.486 1145 H HA 0.344 4.897 4.556 -0.006 0.000 0.284 1145 H C -0.174 175.156 175.328 0.004 0.000 1.103 1145 H CA -0.174 55.877 56.048 0.005 0.000 1.089 1145 H CB 0.668 30.431 29.762 0.002 0.000 1.603 1145 H HN 0.037 nan 8.280 nan 0.000 0.557 1146 A N 0.582 123.452 122.820 0.083 0.000 2.386 1146 A HA 0.511 4.828 4.320 -0.005 0.000 0.248 1146 A C 1.451 179.056 177.584 0.035 0.000 1.082 1146 A CA 0.171 52.241 52.037 0.054 0.000 0.789 1146 A CB 0.011 19.036 19.000 0.042 0.000 1.025 1146 A HN 0.480 nan 8.150 nan 0.000 0.490 1147 G N 0.278 109.096 108.800 0.029 0.000 2.522 1147 G HA2 0.173 4.129 3.960 -0.005 0.000 0.223 1147 G HA3 0.173 4.129 3.960 -0.005 0.000 0.223 1147 G C 0.924 175.832 174.900 0.013 0.000 1.565 1147 G CA 0.574 45.685 45.100 0.020 0.000 1.053 1147 G HN 0.940 nan 8.290 nan 0.000 0.547 1148 E N -0.289 119.917 120.200 0.010 0.000 2.082 1148 E HA -0.296 4.051 4.350 -0.005 0.000 0.215 1148 E C 2.097 178.702 176.600 0.009 0.000 1.048 1148 E CA 1.746 58.150 56.400 0.007 0.000 0.869 1148 E CB -0.513 29.190 29.700 0.005 0.000 0.773 1148 E HN 0.655 nan 8.360 nan 0.000 0.466 1149 Q N 0.187 119.995 119.800 0.012 0.000 1.406 1149 Q HA 0.098 4.435 4.340 -0.005 0.000 0.606 1149 Q C 1.836 177.849 176.000 0.022 0.000 0.922 1149 Q CA 1.127 56.940 55.803 0.017 0.000 0.902 1149 Q CB -0.315 28.437 28.738 0.023 0.000 0.946 1149 Q HN 0.616 nan 8.270 nan 0.000 0.350 1150 G N -0.927 107.892 108.800 0.031 0.000 2.527 1150 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.218 1150 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.218 1150 G C 0.966 175.896 174.900 0.050 0.000 1.177 1150 G CA 0.520 45.642 45.100 0.036 0.000 0.695 1150 G HN 0.597 nan 8.290 nan 0.000 0.517 1151 G N 0.842 109.670 108.800 0.048 0.000 2.404 1151 G HA2 -0.101 3.856 3.960 -0.005 0.000 0.215 1151 G HA3 -0.101 3.856 3.960 -0.005 0.000 0.215 1151 G C 1.454 176.415 174.900 0.102 0.000 1.174 1151 G CA 1.600 46.738 45.100 0.063 0.000 0.780 1151 G HN 0.539 nan 8.290 nan 0.000 0.537 1152 N N 0.318 119.070 118.700 0.087 0.000 2.309 1152 N HA -0.072 4.665 4.740 -0.005 0.000 0.182 1152 N C 2.061 177.654 175.510 0.139 0.000 1.018 1152 N CA 0.831 53.957 53.050 0.127 0.000 0.876 1152 N CB -0.138 38.402 38.487 0.088 0.000 0.972 1152 N HN 0.293 nan 8.380 nan 0.000 0.434 1153 L N 1.228 122.507 121.223 0.093 0.000 2.044 1153 L HA 0.051 4.388 4.340 -0.005 0.000 0.205 1153 L C 2.180 179.091 176.870 0.069 0.000 1.075 1153 L CA 1.462 56.343 54.840 0.069 0.000 0.747 1153 L CB -0.851 41.234 42.059 0.045 0.000 0.903 1153 L HN 0.063 nan 8.230 nan 0.000 0.435 1154 A N -1.573 121.297 122.820 0.085 0.000 1.930 1154 A HA -0.239 4.078 4.320 -0.005 0.000 0.217 1154 A C 2.247 179.890 177.584 0.098 0.000 1.175 1154 A CA 1.791 53.876 52.037 0.080 0.000 0.627 1154 A CB -1.055 18.000 19.000 0.092 0.000 0.815 1154 A HN 0.618 nan 8.150 nan 0.000 0.443 1155 Y N 0.187 120.506 120.300 0.031 0.000 2.114 1155 Y HA 0.057 4.599 4.550 -0.013 0.000 0.284 1155 Y C 2.782 178.701 175.900 0.031 0.000 1.119 1155 Y CA 1.317 59.437 58.100 0.033 0.000 1.108 1155 Y CB -0.694 37.790 38.460 0.039 0.000 0.995 1155 Y HN 0.279 nan 8.280 nan 0.000 0.491 1156 A N 0.050 122.955 122.820 0.143 0.000 1.908 1156 A HA -0.148 4.169 4.320 -0.005 0.000 0.218 1156 A C 2.437 180.007 177.584 -0.023 0.000 1.181 1156 A CA 1.929 54.000 52.037 0.058 0.000 0.627 1156 A CB -1.750 17.350 19.000 0.167 0.000 0.818 1156 A HN 0.627 nan 8.150 nan 0.000 0.445 1157 G N -0.176 108.620 108.800 -0.006 0.000 2.418 1157 G HA2 -0.189 3.768 3.960 -0.005 0.000 0.217 1157 G HA3 -0.189 3.768 3.960 -0.005 0.000 0.217 1157 G C 1.984 176.841 174.900 -0.072 0.000 1.158 1157 G CA 1.820 46.900 45.100 -0.034 0.000 0.771 1157 G HN 0.851 nan 8.290 nan 0.000 0.545 1158 S N 0.448 116.092 115.700 -0.093 0.000 2.387 1158 S HA 0.024 4.491 4.470 -0.005 0.000 0.226 1158 S C 2.149 176.708 174.600 -0.068 0.000 1.026 1158 S CA 1.124 59.271 58.200 -0.088 0.000 0.972 1158 S CB -0.089 63.071 63.200 -0.066 0.000 0.814 1158 S HN 0.158 nan 8.310 nan 0.000 0.477 1159 K N 1.858 122.144 120.400 -0.190 0.000 2.103 1159 K HA 0.060 4.377 4.320 -0.005 0.000 0.204 1159 K C 2.048 178.589 176.600 -0.099 0.000 1.052 1159 K CA 1.346 57.512 56.287 -0.202 0.000 0.945 1159 K CB -0.882 31.396 32.500 -0.370 0.000 0.722 1159 K HN 0.552 nan 8.250 nan 0.000 0.443 1160 N N 1.248 119.912 118.700 -0.059 0.000 2.106 1160 N HA -0.135 4.602 4.740 -0.005 0.000 0.188 1160 N C 1.624 177.173 175.510 0.065 0.000 1.029 1160 N CA 1.647 54.700 53.050 0.005 0.000 0.848 1160 N CB -0.128 38.389 38.487 0.051 0.000 1.007 1160 N HN 0.120 nan 8.380 nan 0.000 0.423 1161 A N 0.635 123.517 122.820 0.104 0.000 1.972 1161 A HA -0.070 4.247 4.320 -0.005 0.000 0.219 1161 A C 2.314 180.036 177.584 0.231 0.000 1.169 1161 A CA 0.924 53.075 52.037 0.189 0.000 0.635 1161 A CB -0.828 18.146 19.000 -0.043 0.000 0.810 1161 A HN 0.460 nan 8.150 nan 0.000 0.446 1162 L N -0.778 120.546 121.223 0.169 0.000 2.027 1162 L HA -0.147 4.190 4.340 -0.005 0.000 0.206 1162 L C 2.678 179.489 176.870 -0.099 0.000 1.074 1162 L CA 2.089 56.936 54.840 0.013 0.000 0.745 1162 L CB -0.576 41.445 42.059 -0.064 0.000 0.898 1162 L HN 0.388 nan 8.230 nan 0.000 0.433 1163 T N -0.425 114.069 114.554 -0.100 0.000 2.746 1163 T HA -0.173 4.174 4.350 -0.005 0.000 0.267 1163 T C 1.853 176.444 174.700 -0.181 0.000 1.039 1163 T CA 1.688 63.705 62.100 -0.138 0.000 1.142 1163 T CB -0.373 68.427 68.868 -0.114 0.000 0.866 1163 T HN 0.432 nan 8.240 nan 0.000 0.444 1164 V N 0.844 120.628 119.914 -0.217 0.000 2.427 1164 V HA 0.010 4.127 4.120 -0.005 0.000 0.248 1164 V C 2.676 178.591 176.094 -0.299 0.000 1.051 1164 V CA 1.414 63.497 62.300 -0.361 0.000 1.048 1164 V CB -1.565 29.790 31.823 -0.781 0.000 0.666 1164 V HN 0.418 nan 8.190 nan 0.000 0.456 1165 A N 0.437 123.136 122.820 -0.201 0.000 1.933 1165 A HA -0.082 4.234 4.320 -0.005 0.000 0.218 1165 A C 2.386 179.840 177.584 -0.216 0.000 1.175 1165 A CA 2.238 54.180 52.037 -0.158 0.000 0.628 1165 A CB -0.889 18.038 19.000 -0.122 0.000 0.814 1165 A HN 0.473 nan 8.150 nan 0.000 0.444 1166 V N -0.147 119.616 119.914 -0.251 0.000 2.358 1166 V HA -0.241 3.876 4.120 -0.005 0.000 0.246 1166 V C 2.606 178.518 176.094 -0.304 0.000 1.047 1166 V CA 2.195 64.305 62.300 -0.316 0.000 1.035 1166 V CB -0.783 30.859 31.823 -0.302 0.000 0.658 1166 V HN 0.528 nan 8.190 nan 0.000 0.452 1167 R N 0.067 120.414 120.500 -0.254 0.000 2.115 1167 R HA -0.082 4.255 4.340 -0.005 0.000 0.230 1167 R C 2.232 178.415 176.300 -0.195 0.000 1.111 1167 R CA 0.994 56.954 56.100 -0.233 0.000 0.976 1167 R CB -0.243 29.936 30.300 -0.203 0.000 0.870 1167 R HN 0.467 nan 8.270 nan 0.000 0.445 1168 K N 0.209 120.501 120.400 -0.180 0.000 2.439 1168 K HA -0.048 4.269 4.320 -0.005 0.000 0.197 1168 K C 1.556 178.112 176.600 -0.074 0.000 1.041 1168 K CA 0.718 56.932 56.287 -0.121 0.000 0.970 1168 K CB 0.162 32.591 32.500 -0.118 0.000 0.773 1168 K HN 0.128 nan 8.250 nan 0.000 0.479 1169 R N -0.236 120.194 120.500 -0.115 0.000 2.334 1169 R HA 0.166 4.503 4.340 -0.005 0.000 0.216 1169 R C 1.957 178.272 176.300 0.026 0.000 0.905 1169 R CA 0.225 56.303 56.100 -0.037 0.000 1.064 1169 R CB 0.235 30.416 30.300 -0.198 0.000 1.046 1169 R HN 0.079 nan 8.270 nan 0.000 0.508 1170 A N 1.597 124.368 122.820 -0.083 0.000 1.892 1170 A HA -0.227 4.090 4.320 -0.005 0.000 0.218 1170 A C 2.335 180.054 177.584 0.225 0.000 1.188 1170 A CA 2.042 54.048 52.037 -0.052 0.000 0.631 1170 A CB -0.618 18.227 19.000 -0.259 0.000 0.822 1170 A HN 0.376 nan 8.150 nan 0.000 0.447 1171 A N -0.317 122.576 122.820 0.121 0.000 1.858 1171 A HA 0.145 4.462 4.320 -0.005 0.000 0.216 1171 A C 2.564 180.240 177.584 0.152 0.000 1.190 1171 A CA 2.387 54.497 52.037 0.122 0.000 0.617 1171 A CB -1.175 17.864 19.000 0.065 0.000 0.827 1171 A HN 1.143 nan 8.150 nan 0.000 0.443 1172 A N -1.583 121.344 122.820 0.178 0.000 1.877 1172 A HA -0.143 4.174 4.320 -0.005 0.000 0.216 1172 A C 1.939 179.630 177.584 0.177 0.000 1.186 1172 A CA 1.546 53.679 52.037 0.160 0.000 0.620 1172 A CB -0.922 18.187 19.000 0.181 0.000 0.822 1172 A HN 0.713 nan 8.150 nan 0.000 0.443 1173 W N -0.044 121.283 121.300 0.045 0.000 2.374 1173 W HA 0.054 4.719 4.660 0.009 0.000 0.288 1173 W C 2.498 178.987 176.519 -0.051 0.000 1.218 1173 W CA 1.016 58.380 57.345 0.031 0.000 1.245 1173 W CB -0.832 28.694 29.460 0.110 0.000 1.126 1173 W HN 0.363 nan 8.180 nan 0.000 0.545 1174 G N -0.002 108.911 108.800 0.188 0.000 2.408 1174 G HA2 -0.222 3.734 3.960 -0.005 0.000 0.217 1174 G HA3 -0.222 3.734 3.960 -0.005 0.000 0.217 1174 G C 1.302 176.181 174.900 -0.036 0.000 1.150 1174 G CA 0.958 46.034 45.100 -0.040 0.000 0.776 1174 G HN 0.315 nan 8.290 nan 0.000 0.542 1175 E N 0.553 120.758 120.200 0.007 0.000 2.106 1175 E HA 0.006 4.353 4.350 -0.005 0.000 0.192 1175 E C 2.743 179.312 176.600 -0.051 0.000 0.984 1175 E CA 0.699 57.089 56.400 -0.017 0.000 0.806 1175 E CB -0.124 29.574 29.700 -0.003 0.000 0.750 1175 E HN 0.418 nan 8.360 nan 0.000 0.458 1176 A N 0.481 123.253 122.820 -0.079 0.000 2.167 1176 A HA 0.161 4.478 4.320 -0.005 0.000 0.214 1176 A C 1.753 179.265 177.584 -0.121 0.000 1.151 1176 A CA 0.899 52.858 52.037 -0.130 0.000 0.735 1176 A CB -0.379 18.478 19.000 -0.239 0.000 0.802 1176 A HN 0.338 nan 8.150 nan 0.000 0.467 1177 G N -1.662 107.075 108.800 -0.105 0.000 2.149 1177 G HA2 -0.137 3.820 3.960 -0.005 0.000 0.235 1177 G HA3 -0.137 3.820 3.960 -0.005 0.000 0.235 1177 G C -0.077 174.756 174.900 -0.111 0.000 1.018 1177 G CA 0.164 45.200 45.100 -0.107 0.000 0.728 1177 G HN 0.951 nan 8.290 nan 0.000 0.508 1178 V N 0.547 120.403 119.914 -0.096 0.000 2.487 1178 V HA 0.553 4.670 4.120 -0.005 0.000 0.298 1178 V C 0.741 176.867 176.094 0.054 0.000 1.028 1178 V CA -1.101 61.196 62.300 -0.005 0.000 0.860 1178 V CB 1.665 33.487 31.823 -0.002 0.000 0.991 1178 V HN 0.393 nan 8.190 nan 0.000 0.427 1179 R N 3.144 123.658 120.500 0.023 0.000 2.490 1179 R HA 0.653 4.990 4.340 -0.005 0.000 0.278 1179 R C -1.061 175.393 176.300 0.256 0.000 1.069 1179 R CA -0.639 55.491 56.100 0.049 0.000 1.080 1179 R CB 1.150 31.450 30.300 -0.001 0.000 1.030 1179 R HN 0.468 nan 8.270 nan 0.000 0.491 1180 L N 2.732 124.174 121.223 0.365 0.000 2.482 1180 L HA 0.439 4.776 4.340 -0.005 0.000 0.269 1180 L C -1.483 175.306 176.870 -0.136 0.000 0.967 1180 L CA -0.255 54.562 54.840 -0.039 0.000 0.851 1180 L CB 1.626 43.433 42.059 -0.420 0.000 1.242 1180 L HN 0.611 nan 8.230 nan 0.000 0.404 1181 N N 1.745 120.361 118.700 -0.141 0.000 2.571 1181 N HA 0.701 5.437 4.740 -0.005 0.000 0.273 1181 N C -1.174 174.254 175.510 -0.136 0.000 1.340 1181 N CA -0.368 52.599 53.050 -0.139 0.000 0.789 1181 N CB 2.394 40.831 38.487 -0.083 0.000 1.514 1181 N HN 0.650 nan 8.380 nan 0.000 0.499 1182 T N -2.348 112.138 114.554 -0.113 0.000 2.916 1182 T HA 0.790 5.137 4.350 -0.005 0.000 0.292 1182 T C -0.075 174.594 174.700 -0.051 0.000 1.064 1182 T CA -0.791 61.252 62.100 -0.095 0.000 1.011 1182 T CB 1.191 69.992 68.868 -0.112 0.000 1.152 1182 T HN 0.477 nan 8.240 nan 0.000 0.510 1183 I N -1.335 119.213 120.570 -0.037 0.000 2.740 1183 I HA 0.898 5.065 4.170 -0.005 0.000 0.303 1183 I C -0.585 175.520 176.117 -0.019 0.000 1.044 1183 I CA -1.719 59.575 61.300 -0.010 0.000 1.064 1183 I CB 2.068 40.074 38.000 0.010 0.000 1.249 1183 I HN 0.881 nan 8.210 nan 0.000 0.433 1184 A N 4.904 127.717 122.820 -0.011 0.000 2.763 1184 A HA 0.729 5.046 4.320 -0.005 0.000 0.325 1184 A C -2.756 174.829 177.584 0.002 0.000 1.209 1184 A CA -1.566 50.462 52.037 -0.015 0.000 0.764 1184 A CB 0.008 18.990 19.000 -0.029 0.000 1.120 1184 A HN 0.549 nan 8.150 nan 0.000 0.463 1185 P HA 0.227 nan 4.420 nan 0.000 0.269 1185 P C 0.888 178.207 177.300 0.032 0.000 1.215 1185 P CA 0.367 63.482 63.100 0.026 0.000 0.780 1185 P CB 0.808 32.531 31.700 0.039 0.000 0.898 1186 G N 0.765 109.580 108.800 0.026 0.000 2.594 1186 G HA2 0.476 4.433 3.960 -0.005 0.000 0.243 1186 G HA3 0.476 4.433 3.960 -0.005 0.000 0.243 1186 G C -0.575 174.356 174.900 0.053 0.000 1.229 1186 G CA 0.482 45.601 45.100 0.032 0.000 0.843 1186 G HN 0.701 nan 8.290 nan 0.000 0.578 1210 V N 3.422 123.278 119.914 -0.097 0.000 2.450 1210 V HA 0.288 4.405 4.120 -0.005 0.000 0.281 1210 V C -2.111 173.711 176.094 -0.454 0.000 1.019 1210 V CA -0.860 61.330 62.300 -0.185 0.000 1.062 1210 V CB -0.348 31.479 31.823 0.007 0.000 0.979 1210 V HN 0.427 nan 8.190 nan 0.000 0.477 1211 P HA 0.161 nan 4.420 nan 0.000 0.270 1211 P C -1.959 175.225 177.300 -0.194 0.000 1.223 1211 P CA -1.205 61.731 63.100 -0.275 0.000 0.785 1211 P CB 0.086 31.693 31.700 -0.154 0.000 0.923 1212 P HA -0.141 nan 4.420 nan 0.000 0.216 1212 P C 1.325 178.589 177.300 -0.060 0.000 1.150 1212 P CA 1.756 64.804 63.100 -0.087 0.000 0.843 1212 P CB -0.290 31.372 31.700 -0.063 0.000 0.787 1213 M N -2.383 117.180 119.600 -0.061 0.000 2.630 1213 M HA 0.144 4.621 4.480 -0.005 0.000 0.254 1213 M C 1.277 177.554 176.300 -0.038 0.000 1.092 1213 M CA 1.137 56.411 55.300 -0.043 0.000 1.087 1213 M CB -1.769 30.807 32.600 -0.040 0.000 1.453 1213 M HN 0.123 nan 8.290 nan 0.000 0.509 1214 G N 2.600 111.371 108.800 -0.049 0.000 2.176 1214 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.252 1214 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.252 1214 G C 0.160 175.043 174.900 -0.028 0.000 1.024 1214 G CA 0.690 45.769 45.100 -0.035 0.000 0.755 1214 G HN 0.622 nan 8.290 nan 0.000 0.507 1215 R N -2.592 117.887 120.500 -0.035 0.000 2.741 1215 R HA 0.644 4.980 4.340 -0.005 0.000 0.276 1215 R C -0.522 175.762 176.300 -0.027 0.000 1.028 1215 R CA -1.269 54.817 56.100 -0.024 0.000 0.865 1215 R CB 0.781 31.072 30.300 -0.016 0.000 1.268 1215 R HN 0.141 nan 8.270 nan 0.000 0.475 1216 R N 0.264 120.753 120.500 -0.017 0.000 2.528 1216 R HA 0.605 4.942 4.340 -0.005 0.000 0.271 1216 R C -0.188 176.105 176.300 -0.011 0.000 1.056 1216 R CA -0.092 56.000 56.100 -0.014 0.000 1.117 1216 R CB 1.388 31.684 30.300 -0.007 0.000 1.085 1216 R HN 0.685 nan 8.270 nan 0.000 0.530 1217 A N 1.437 124.252 122.820 -0.008 0.000 2.286 1217 A HA 0.262 4.579 4.320 -0.005 0.000 0.286 1217 A C -0.436 177.148 177.584 0.001 0.000 1.097 1217 A CA -0.552 51.483 52.037 -0.004 0.000 0.821 1217 A CB 0.622 19.620 19.000 -0.003 0.000 1.076 1217 A HN 0.557 nan 8.150 nan 0.000 0.490 1218 E N 0.906 121.107 120.200 0.003 0.000 2.231 1218 E HA 0.255 4.602 4.350 -0.005 0.000 0.277 1218 E C -1.881 174.725 176.600 0.010 0.000 0.999 1218 E CA -1.741 54.663 56.400 0.006 0.000 0.827 1218 E CB 1.155 30.858 29.700 0.005 0.000 1.101 1218 E HN 0.300 nan 8.360 nan 0.000 0.393 1219 P HA -0.196 nan 4.420 nan 0.000 0.217 1219 P C 1.358 178.669 177.300 0.018 0.000 1.148 1219 P CA 1.513 64.622 63.100 0.016 0.000 0.828 1219 P CB 0.230 31.941 31.700 0.017 0.000 0.783 1220 S N -0.371 115.338 115.700 0.016 0.000 2.419 1220 S HA -0.193 4.274 4.470 -0.005 0.000 0.233 1220 S C 1.729 176.341 174.600 0.019 0.000 1.016 1220 S CA 1.137 59.348 58.200 0.019 0.000 0.974 1220 S CB -1.104 62.105 63.200 0.016 0.000 0.786 1220 S HN 0.298 nan 8.310 nan 0.000 0.492 1221 E N 0.237 120.445 120.200 0.015 0.000 2.427 1221 E HA 0.074 4.421 4.350 -0.005 0.000 0.196 1221 E C 1.649 178.260 176.600 0.018 0.000 1.028 1221 E CA 0.565 56.972 56.400 0.012 0.000 0.864 1221 E CB -0.110 29.592 29.700 0.004 0.000 0.813 1221 E HN 0.495 nan 8.360 nan 0.000 0.514 1222 M N -0.104 119.509 119.600 0.022 0.000 2.299 1222 M HA 0.098 4.575 4.480 -0.005 0.000 0.264 1222 M C 2.429 178.750 176.300 0.036 0.000 1.095 1222 M CA 0.757 56.074 55.300 0.027 0.000 1.165 1222 M CB -0.851 31.763 32.600 0.024 0.000 1.349 1222 M HN 0.078 nan 8.290 nan 0.000 0.446 1223 A N 1.013 123.853 122.820 0.034 0.000 1.933 1223 A HA -0.145 4.172 4.320 -0.005 0.000 0.218 1223 A C 2.397 180.013 177.584 0.054 0.000 1.175 1223 A CA 2.386 54.447 52.037 0.039 0.000 0.628 1223 A CB -0.935 18.086 19.000 0.034 0.000 0.814 1223 A HN 0.609 nan 8.150 nan 0.000 0.444 1224 S N -0.508 115.223 115.700 0.052 0.000 2.423 1224 S HA -0.084 4.383 4.470 -0.005 0.000 0.231 1224 S C 1.659 176.322 174.600 0.104 0.000 1.014 1224 S CA 1.316 59.555 58.200 0.066 0.000 0.965 1224 S CB -0.698 62.527 63.200 0.042 0.000 0.785 1224 S HN 0.250 nan 8.310 nan 0.000 0.495 1225 V N 1.907 121.880 119.914 0.098 0.000 2.488 1225 V HA 0.005 4.121 4.120 -0.005 0.000 0.246 1225 V C 2.379 178.592 176.094 0.199 0.000 1.046 1225 V CA 1.317 63.714 62.300 0.162 0.000 1.053 1225 V CB -0.696 31.192 31.823 0.107 0.000 0.679 1225 V HN 0.468 nan 8.190 nan 0.000 0.458 1226 I N 0.688 121.323 120.570 0.107 0.000 2.226 1226 I HA -0.221 3.946 4.170 -0.005 0.000 0.245 1226 I C 2.690 178.840 176.117 0.056 0.000 1.100 1226 I CA 1.417 62.755 61.300 0.063 0.000 1.374 1226 I CB -0.556 37.464 38.000 0.034 0.000 1.057 1226 I HN 0.288 nan 8.210 nan 0.000 0.413 1227 A N 0.989 123.860 122.820 0.085 0.000 1.908 1227 A HA -0.279 4.038 4.320 -0.005 0.000 0.218 1227 A C 2.278 179.925 177.584 0.106 0.000 1.181 1227 A CA 1.701 53.790 52.037 0.086 0.000 0.627 1227 A CB -1.070 17.990 19.000 0.101 0.000 0.818 1227 A HN 0.531 nan 8.150 nan 0.000 0.445 1228 F N 0.499 120.464 119.950 0.024 0.000 2.102 1228 F HA -0.149 4.371 4.527 -0.012 0.000 0.298 1228 F C 1.778 177.593 175.800 0.025 0.000 1.105 1228 F CA 1.853 59.868 58.000 0.025 0.000 1.239 1228 F CB -0.246 38.764 39.000 0.018 0.000 0.991 1228 F HN 0.126 nan 8.300 nan 0.000 0.474 1229 L N 0.081 121.057 121.223 -0.411 0.000 2.265 1229 L HA -0.189 4.148 4.340 -0.005 0.000 0.215 1229 L C 1.974 178.673 176.870 -0.285 0.000 1.117 1229 L CA 0.624 55.171 54.840 -0.489 0.000 0.782 1229 L CB -0.441 41.510 42.059 -0.180 0.000 0.914 1229 L HN 0.317 nan 8.230 nan 0.000 0.441 1230 M N -1.105 118.397 119.600 -0.163 0.000 2.495 1230 M HA 0.097 4.574 4.480 -0.005 0.000 0.237 1230 M C 1.033 177.291 176.300 -0.070 0.000 1.131 1230 M CA 0.265 55.506 55.300 -0.099 0.000 1.032 1230 M CB -0.539 32.019 32.600 -0.070 0.000 1.513 1230 M HN 0.227 nan 8.290 nan 0.000 0.488 1231 S N -0.385 115.257 115.700 -0.097 0.000 2.718 1231 S HA 0.489 4.956 4.470 -0.005 0.000 0.300 1231 S C -2.156 172.405 174.600 -0.064 0.000 1.117 1231 S CA -1.158 57.023 58.200 -0.032 0.000 1.002 1231 S CB 1.777 64.993 63.200 0.027 0.000 1.092 1231 S HN -0.117 nan 8.310 nan 0.000 0.542 1232 P HA 0.061 nan 4.420 nan 0.000 0.225 1232 P C 1.282 178.590 177.300 0.013 0.000 1.148 1232 P CA 1.353 64.451 63.100 -0.004 0.000 0.779 1232 P CB -0.204 31.508 31.700 0.021 0.000 0.780 1233 A N -0.005 122.838 122.820 0.039 0.000 2.070 1233 A HA 0.022 4.339 4.320 -0.005 0.000 0.220 1233 A C 1.922 179.567 177.584 0.102 0.000 1.159 1233 A CA 1.626 53.744 52.037 0.135 0.000 0.656 1233 A CB -1.080 18.097 19.000 0.296 0.000 0.800 1233 A HN 0.222 nan 8.150 nan 0.000 0.453 1234 A N 0.064 122.777 122.820 -0.179 0.000 2.610 1234 A HA 0.412 4.729 4.320 -0.005 0.000 0.286 1234 A C 1.749 179.274 177.584 -0.099 0.000 1.306 1234 A CA 0.773 52.630 52.037 -0.300 0.000 0.942 1234 A CB -0.710 17.795 19.000 -0.826 0.000 1.112 1234 A HN 0.765 nan 8.150 nan 0.000 0.527 1235 S N -1.077 114.619 115.700 -0.007 0.000 2.402 1235 S HA -0.239 4.228 4.470 -0.005 0.000 0.233 1235 S C 1.308 175.973 174.600 0.109 0.000 1.030 1235 S CA 1.678 59.899 58.200 0.035 0.000 1.003 1235 S CB -0.544 62.690 63.200 0.056 0.000 0.813 1235 S HN 0.620 nan 8.310 nan 0.000 0.477 1236 Y N 1.314 121.611 120.300 -0.004 0.000 2.507 1236 Y HA 0.490 5.038 4.550 -0.003 0.000 0.254 1236 Y C -0.089 175.835 175.900 0.040 0.000 1.171 1236 Y CA -0.878 57.233 58.100 0.019 0.000 1.238 1236 Y CB 0.612 39.089 38.460 0.027 0.000 1.148 1236 Y HN 0.062 nan 8.280 nan 0.000 0.525 1237 V N 1.877 121.810 119.914 0.032 0.000 2.364 1237 V HA 0.266 4.383 4.120 -0.005 0.000 0.272 1237 V C -0.938 175.165 176.094 0.015 0.000 1.036 1237 V CA -0.370 61.936 62.300 0.011 0.000 0.880 1237 V CB 0.615 32.444 31.823 0.009 0.000 0.991 1237 V HN 0.257 nan 8.190 nan 0.000 0.460 1238 H N 2.833 121.825 119.070 -0.131 0.000 2.974 1238 H HA 0.567 5.119 4.556 -0.008 0.000 0.366 1238 H C 0.570 175.831 175.328 -0.112 0.000 1.155 1238 H CA 0.062 56.036 56.048 -0.124 0.000 1.186 1238 H CB 1.893 31.571 29.762 -0.140 0.000 1.799 1238 H HN 0.719 nan 8.280 nan 0.000 0.541 1239 G N 1.873 110.304 108.800 -0.614 0.000 2.168 1239 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.263 1239 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.263 1239 G C 0.373 175.119 174.900 -0.257 0.000 0.977 1239 G CA 0.574 45.365 45.100 -0.516 0.000 0.659 1239 G HN 1.028 nan 8.290 nan 0.000 0.533 1240 A N -0.736 121.984 122.820 -0.167 0.000 2.279 1240 A HA 0.816 5.133 4.320 -0.005 0.000 0.303 1240 A C 0.267 177.804 177.584 -0.078 0.000 1.108 1240 A CA 0.432 52.415 52.037 -0.091 0.000 0.830 1240 A CB 0.901 19.881 19.000 -0.034 0.000 1.106 1240 A HN 0.881 nan 8.150 nan 0.000 0.493 1241 Q N 1.309 121.079 119.800 -0.050 0.000 2.357 1241 Q HA 0.483 4.820 4.340 -0.005 0.000 0.266 1241 Q C -1.478 174.517 176.000 -0.008 0.000 1.021 1241 Q CA -0.518 55.260 55.803 -0.042 0.000 0.784 1241 Q CB 0.780 29.487 28.738 -0.051 0.000 1.243 1241 Q HN 0.580 nan 8.270 nan 0.000 0.465 1242 I N 5.024 125.598 120.570 0.007 0.000 2.312 1242 I HA 0.203 4.370 4.170 -0.005 0.000 0.291 1242 I C -0.172 175.954 176.117 0.015 0.000 1.031 1242 I CA -0.549 60.768 61.300 0.028 0.000 1.293 1242 I CB 1.027 39.068 38.000 0.068 0.000 1.403 1242 I HN 0.457 nan 8.210 nan 0.000 0.484 1243 V N 8.256 128.176 119.914 0.010 0.000 2.488 1243 V HA 0.250 4.367 4.120 -0.005 0.000 0.277 1243 V C 0.523 176.619 176.094 0.004 0.000 1.046 1243 V CA -0.163 62.140 62.300 0.005 0.000 0.986 1243 V CB 1.047 32.876 31.823 0.009 0.000 0.989 1243 V HN 0.424 nan 8.190 nan 0.000 0.475 1244 I N 5.473 126.046 120.570 0.004 0.000 2.537 1244 I HA 0.389 4.556 4.170 -0.005 0.000 0.276 1244 I C -0.301 175.815 176.117 -0.001 0.000 1.063 1244 I CA -0.142 61.159 61.300 0.001 0.000 1.144 1244 I CB 1.134 39.139 38.000 0.008 0.000 1.252 1244 I HN 0.760 nan 8.210 nan 0.000 0.480 1245 D N 3.122 123.517 120.400 -0.008 0.000 2.615 1245 D HA 0.117 4.753 4.640 -0.005 0.000 0.274 1245 D C 1.049 177.331 176.300 -0.031 0.000 1.512 1245 D CA 0.129 54.121 54.000 -0.013 0.000 0.803 1245 D CB 0.478 41.276 40.800 -0.003 0.000 1.182 1245 D HN 0.569 nan 8.370 nan 0.000 0.473 1246 G N 0.189 108.970 108.800 -0.032 0.000 2.166 1246 G HA2 -0.083 3.874 3.960 -0.005 0.000 0.260 1246 G HA3 -0.083 3.874 3.960 -0.005 0.000 0.260 1246 G C 1.251 176.119 174.900 -0.053 0.000 0.986 1246 G CA 0.875 45.948 45.100 -0.045 0.000 0.683 1246 G HN 1.537 nan 8.290 nan 0.000 0.527 1247 G N -1.242 107.533 108.800 -0.043 0.000 2.201 1247 G HA2 -0.196 3.761 3.960 -0.005 0.000 0.212 1247 G HA3 -0.196 3.761 3.960 -0.005 0.000 0.212 1247 G C 1.158 176.033 174.900 -0.041 0.000 0.994 1247 G CA 0.560 45.636 45.100 -0.039 0.000 0.644 1247 G HN 0.785 nan 8.290 nan 0.000 0.508 1248 I N 1.719 122.254 120.570 -0.059 0.000 2.118 1248 I HA -0.137 4.030 4.170 -0.005 0.000 0.241 1248 I C 2.359 178.485 176.117 0.016 0.000 1.070 1248 I CA 2.552 63.818 61.300 -0.057 0.000 1.327 1248 I CB -1.015 36.948 38.000 -0.061 0.000 1.034 1248 I HN 0.349 nan 8.210 nan 0.000 0.405 1249 D N 0.667 121.088 120.400 0.035 0.000 2.149 1249 D HA -0.154 4.483 4.640 -0.005 0.000 0.198 1249 D C 2.160 178.502 176.300 0.069 0.000 0.990 1249 D CA 1.577 55.617 54.000 0.067 0.000 0.839 1249 D CB 0.136 40.971 40.800 0.058 0.000 0.948 1249 D HN 0.306 nan 8.370 nan 0.000 0.460 1250 A N -0.324 122.525 122.820 0.048 0.000 1.933 1250 A HA -0.103 4.214 4.320 -0.005 0.000 0.218 1250 A C 2.463 180.082 177.584 0.058 0.000 1.175 1250 A CA 1.518 53.587 52.037 0.053 0.000 0.628 1250 A CB -0.692 18.322 19.000 0.024 0.000 0.814 1250 A HN 0.228 nan 8.150 nan 0.000 0.444 1251 V N -0.126 119.817 119.914 0.048 0.000 2.379 1251 V HA -0.223 3.894 4.120 -0.005 0.000 0.245 1251 V C 2.635 178.780 176.094 0.086 0.000 1.044 1251 V CA 1.838 64.176 62.300 0.064 0.000 1.036 1251 V CB -0.577 31.282 31.823 0.060 0.000 0.664 1251 V HN 0.498 nan 8.190 nan 0.000 0.453 1252 M N -0.192 119.464 119.600 0.093 0.000 2.236 1252 M HA 0.038 4.515 4.480 -0.005 0.000 0.266 1252 M C 1.026 177.377 176.300 0.085 0.000 1.070 1252 M CA 1.441 56.800 55.300 0.099 0.000 1.137 1252 M CB -0.559 32.109 32.600 0.114 0.000 1.378 1252 M HN 0.232 nan 8.290 nan 0.000 0.426 1253 R N 0.370 120.923 120.500 0.090 0.000 2.738 1253 R HA 0.218 4.554 4.340 -0.005 0.000 0.280 1253 R C -1.863 174.503 176.300 0.110 0.000 1.456 1253 R CA -1.096 55.056 56.100 0.086 0.000 1.612 1253 R CB 0.491 30.843 30.300 0.087 0.000 1.286 1253 R HN 0.071 nan 8.270 nan 0.000 0.660 1254 P HA -0.197 nan 4.420 nan 0.000 0.218 1254 P C 1.092 178.519 177.300 0.211 0.000 1.148 1254 P CA 1.599 64.780 63.100 0.135 0.000 0.822 1254 P CB 0.249 32.006 31.700 0.094 0.000 0.784 1255 T N -4.974 109.660 114.554 0.133 0.000 3.107 1255 T HA 0.104 4.451 4.350 -0.005 0.000 0.249 1255 T C 0.771 175.378 174.700 -0.155 0.000 1.096 1255 T CA -0.209 61.939 62.100 0.080 0.000 1.012 1255 T CB -0.270 68.608 68.868 0.017 0.000 0.977 1255 T HN 0.103 nan 8.240 nan 0.000 0.527 1256 Q N 0.704 120.459 119.800 -0.074 0.000 2.333 1256 Q HA 0.601 4.938 4.340 -0.005 0.000 0.268 1256 Q C -1.398 174.558 176.000 -0.073 0.000 1.007 1256 Q CA -1.086 54.588 55.803 -0.216 0.000 0.810 1256 Q CB 0.832 29.526 28.738 -0.074 0.000 1.264 1256 Q HN 0.520 nan 8.270 nan 0.000 0.452 1257 F N 0.000 119.955 119.950 0.008 0.000 2.286 1257 F HA 0.000 4.522 4.527 -0.008 0.000 0.279 1257 F CA 0.000 58.001 58.000 0.002 0.000 1.383 1257 F CB 0.000 39.002 39.000 0.003 0.000 1.145 1257 F HN 0.000 nan 8.300 nan 0.000 0.574