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 1g4p_1_B DATA FIRST_RESID 1010 DATA SEQUENCE HGIRMTRISR EMMKELLSVY FIMGSNNTKA DPVTVVQKAL KGGATLYQFR DATA SEQUENCE EKGGDALTGE ARIKFAEKAQ AACREAGVPF IVNDDVELAL NLKADGIHIG DATA SEQUENCE QEDANAKEVR AAIGDMILGV AAHTMSEVKQ AEEDGADYVG LGPIYPXXXX DATA SEQUENCE XXXRAVQGVS LIEAVRRQGI SIPIVGIGGI TIDNAAPVIQ AGADGVSMIS DATA SEQUENCE AISQAEDPES AARKFREEIQ TYKTGR 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 1010 H HA 0.000 nan 4.556 nan 0.000 0.296 1010 H C 0.000 175.340 175.328 0.020 0.000 0.993 1010 H CA 0.000 56.060 56.048 0.019 0.000 1.023 1010 H CB 0.000 29.780 29.762 0.030 0.000 1.292 1011 G N 0.974 109.832 108.800 0.096 0.000 2.543 1011 G HA2 0.505 4.466 3.960 0.000 0.000 0.267 1011 G HA3 0.505 4.466 3.960 0.000 0.000 0.267 1011 G C 0.575 175.513 174.900 0.063 0.000 1.406 1011 G CA -0.903 44.235 45.100 0.063 0.000 1.048 1011 G HN 0.503 nan 8.290 nan 0.000 0.548 1012 I N -1.565 119.030 120.570 0.042 0.000 2.588 1012 I HA 0.424 4.594 4.170 0.000 0.000 0.283 1012 I C -0.055 176.083 176.117 0.035 0.000 1.119 1012 I CA -0.452 60.870 61.300 0.036 0.000 1.419 1012 I CB 0.593 38.608 38.000 0.025 0.000 1.394 1012 I HN 0.181 nan 8.210 nan 0.000 0.562 1013 R N 5.882 126.402 120.500 0.034 0.000 2.349 1013 R HA 0.411 4.751 4.340 0.000 0.000 0.299 1013 R C 0.188 176.501 176.300 0.021 0.000 1.027 1013 R CA -0.793 55.325 56.100 0.030 0.000 0.958 1013 R CB 1.532 31.852 30.300 0.032 0.000 1.047 1013 R HN 0.716 nan 8.270 nan 0.000 0.468 1014 M N 1.081 120.692 119.600 0.018 0.000 2.333 1014 M HA 0.083 4.563 4.480 0.000 0.000 0.257 1014 M C 0.008 176.314 176.300 0.011 0.000 1.078 1014 M CA 0.398 55.706 55.300 0.013 0.000 1.005 1014 M CB 0.208 32.815 32.600 0.011 0.000 1.444 1014 M HN 0.696 nan 8.290 nan 0.000 0.496 1015 T N -1.895 112.668 114.554 0.014 0.000 2.885 1015 T HA 0.544 4.894 4.350 0.000 0.000 0.322 1015 T C -0.377 174.332 174.700 0.015 0.000 1.387 1015 T CA -0.959 61.148 62.100 0.012 0.000 1.041 1015 T CB 2.242 71.117 68.868 0.012 0.000 1.287 1015 T HN 0.129 nan 8.240 nan 0.000 0.491 1016 R N 0.887 121.394 120.500 0.012 0.000 2.679 1016 R HA 0.364 4.704 4.340 0.000 0.000 0.268 1016 R C 0.646 176.959 176.300 0.021 0.000 1.044 1016 R CA -0.516 55.593 56.100 0.014 0.000 1.105 1016 R CB 0.429 30.734 30.300 0.008 0.000 0.989 1016 R HN 0.695 nan 8.270 nan 0.000 0.447 1017 I N 1.888 122.475 120.570 0.027 0.000 2.752 1017 I HA -0.102 4.068 4.170 0.000 0.000 0.287 1017 I C 0.461 176.596 176.117 0.031 0.000 1.188 1017 I CA 0.416 61.736 61.300 0.033 0.000 1.427 1017 I CB 0.689 38.711 38.000 0.038 0.000 1.365 1017 I HN 0.736 nan 8.210 nan 0.000 0.585 1018 S N 6.722 122.440 115.700 0.030 0.000 2.576 1018 S HA 0.126 4.596 4.470 0.000 0.000 0.276 1018 S C 1.157 175.773 174.600 0.028 0.000 1.339 1018 S CA -0.394 57.822 58.200 0.026 0.000 1.039 1018 S CB 1.323 64.537 63.200 0.023 0.000 0.902 1018 S HN 0.877 nan 8.310 nan 0.000 0.516 1019 R N 1.221 121.737 120.500 0.027 0.000 2.105 1019 R HA -0.194 4.147 4.340 0.000 0.000 0.239 1019 R C 2.151 178.466 176.300 0.025 0.000 1.135 1019 R CA 1.995 58.113 56.100 0.029 0.000 0.967 1019 R CB -0.458 29.857 30.300 0.026 0.000 0.861 1019 R HN 0.944 nan 8.270 nan 0.000 0.442 1020 E N 0.066 120.279 120.200 0.021 0.000 2.106 1020 E HA -0.234 4.116 4.350 0.000 0.000 0.192 1020 E C 2.008 178.618 176.600 0.017 0.000 0.984 1020 E CA 1.424 57.835 56.400 0.018 0.000 0.806 1020 E CB -0.068 29.642 29.700 0.017 0.000 0.750 1020 E HN 0.459 nan 8.360 nan 0.000 0.458 1021 M N -0.358 119.254 119.600 0.021 0.000 2.287 1021 M HA -0.043 4.437 4.480 0.000 0.000 0.266 1021 M C 2.129 178.432 176.300 0.006 0.000 1.079 1021 M CA 0.857 56.170 55.300 0.022 0.000 1.146 1021 M CB 0.073 32.694 32.600 0.036 0.000 1.374 1021 M HN 0.212 nan 8.290 nan 0.000 0.435 1022 M N 1.097 120.702 119.600 0.009 0.000 2.108 1022 M HA -0.182 4.298 4.480 0.000 0.000 0.261 1022 M C 1.699 177.975 176.300 -0.040 0.000 1.066 1022 M CA 1.998 57.294 55.300 -0.006 0.000 1.107 1022 M CB -0.291 32.336 32.600 0.044 0.000 1.356 1022 M HN 0.148 nan 8.290 nan 0.000 0.406 1023 K N -0.547 119.845 120.400 -0.014 0.000 2.211 1023 K HA -0.121 4.199 4.320 0.000 0.000 0.203 1023 K C 1.909 178.492 176.600 -0.028 0.000 1.050 1023 K CA 1.394 57.669 56.287 -0.019 0.000 0.945 1023 K CB -0.198 32.306 32.500 0.006 0.000 0.732 1023 K HN 0.529 nan 8.250 nan 0.000 0.451 1024 E N 1.004 121.193 120.200 -0.018 0.000 2.072 1024 E HA -0.137 4.214 4.350 0.000 0.000 0.191 1024 E C 1.999 178.577 176.600 -0.037 0.000 0.985 1024 E CA 0.831 57.224 56.400 -0.011 0.000 0.801 1024 E CB -0.062 29.642 29.700 0.006 0.000 0.750 1024 E HN 0.237 nan 8.360 nan 0.000 0.452 1025 L N 0.742 121.921 121.223 -0.074 0.000 2.191 1025 L HA -0.169 4.171 4.340 0.000 0.000 0.212 1025 L C 2.279 179.019 176.870 -0.216 0.000 1.103 1025 L CA 0.724 55.479 54.840 -0.141 0.000 0.769 1025 L CB -0.262 41.683 42.059 -0.191 0.000 0.908 1025 L HN 0.180 nan 8.230 nan 0.000 0.438 1026 L N -1.517 119.584 121.223 -0.204 0.000 2.395 1026 L HA -0.077 4.263 4.340 0.000 0.000 0.218 1026 L C 2.540 179.370 176.870 -0.068 0.000 1.130 1026 L CA 0.034 54.754 54.840 -0.199 0.000 0.826 1026 L CB -0.464 41.485 42.059 -0.183 0.000 0.941 1026 L HN 0.166 nan 8.230 nan 0.000 0.451 1027 S N 0.058 115.735 115.700 -0.037 0.000 2.412 1027 S HA -0.197 4.273 4.470 0.000 0.000 0.246 1027 S C 0.999 175.615 174.600 0.027 0.000 1.073 1027 S CA 1.383 59.590 58.200 0.013 0.000 1.186 1027 S CB -0.231 62.984 63.200 0.025 0.000 1.084 1027 S HN 0.218 nan 8.310 nan 0.000 0.434 1028 V N 1.391 121.315 119.914 0.016 0.000 2.320 1028 V HA 0.265 4.385 4.120 0.000 0.000 0.268 1028 V C -1.233 174.894 176.094 0.054 0.000 1.021 1028 V CA -0.621 61.678 62.300 -0.002 0.000 0.813 1028 V CB 0.732 32.560 31.823 0.008 0.000 1.054 1028 V HN 0.433 nan 8.190 nan 0.000 0.444 1029 Y N 5.379 125.617 120.300 -0.103 0.000 2.650 1029 Y HA 0.426 4.976 4.550 0.000 0.000 0.343 1029 Y C -0.313 175.566 175.900 -0.035 0.000 1.078 1029 Y CA -2.019 56.027 58.100 -0.089 0.000 1.356 1029 Y CB 0.390 38.747 38.460 -0.172 0.000 1.204 1029 Y HN 0.530 nan 8.280 nan 0.000 0.508 1030 F N 6.624 126.680 119.950 0.177 0.000 2.467 1030 F HA 0.426 4.953 4.527 0.000 0.000 0.362 1030 F C -0.648 175.155 175.800 0.004 0.000 1.090 1030 F CA -1.172 56.872 58.000 0.075 0.000 1.202 1030 F CB 0.194 39.296 39.000 0.170 0.000 1.113 1030 F HN 0.286 nan 8.300 nan 0.000 0.541 1031 I N 7.893 128.096 120.570 -0.612 0.000 2.433 1031 I HA 0.468 4.638 4.170 0.000 0.000 0.292 1031 I C -0.308 175.257 176.117 -0.919 0.000 1.001 1031 I CA -0.531 60.306 61.300 -0.771 0.000 1.119 1031 I CB 1.752 39.411 38.000 -0.568 0.000 1.289 1031 I HN 0.609 nan 8.210 nan 0.000 0.438 1032 M N 3.556 122.722 119.600 -0.724 0.000 2.603 1032 M HA 0.647 5.127 4.480 0.000 0.000 0.275 1032 M C -1.495 174.732 176.300 -0.122 0.000 1.226 1032 M CA -0.392 54.676 55.300 -0.388 0.000 0.870 1032 M CB 2.844 35.212 32.600 -0.387 0.000 1.716 1032 M HN 0.729 nan 8.290 nan 0.000 0.482 1033 G N -0.034 108.748 108.800 -0.030 0.000 2.642 1033 G HA2 0.457 4.417 3.960 0.000 0.000 0.293 1033 G HA3 0.457 4.417 3.960 0.000 0.000 0.293 1033 G C 0.396 175.332 174.900 0.059 0.000 1.341 1033 G CA 0.014 45.127 45.100 0.022 0.000 0.916 1033 G HN 0.845 nan 8.290 nan 0.000 0.474 1034 S N 0.089 115.762 115.700 -0.045 0.000 2.419 1034 S HA -0.187 4.283 4.470 0.000 0.000 0.235 1034 S C 1.591 176.122 174.600 -0.114 0.000 1.019 1034 S CA 1.739 59.785 58.200 -0.257 0.000 0.982 1034 S CB -0.299 62.635 63.200 -0.443 0.000 0.789 1034 S HN 0.700 nan 8.310 nan 0.000 0.490 1035 N N 1.217 119.876 118.700 -0.068 0.000 2.370 1035 N HA 0.089 4.829 4.740 0.000 0.000 0.198 1035 N C 0.258 175.755 175.510 -0.022 0.000 1.156 1035 N CA 0.093 53.117 53.050 -0.043 0.000 0.839 1035 N CB -1.152 37.311 38.487 -0.039 0.000 0.989 1035 N HN 0.633 nan 8.380 nan 0.000 0.468 1036 N N -1.194 117.501 118.700 -0.008 0.000 2.270 1036 N HA 0.035 4.775 4.740 0.000 0.000 0.198 1036 N C -0.643 174.900 175.510 0.054 0.000 1.117 1036 N CA 0.043 53.103 53.050 0.018 0.000 0.845 1036 N CB 0.527 39.021 38.487 0.013 0.000 0.980 1036 N HN 0.110 nan 8.380 nan 0.000 0.486 1037 T N -0.918 113.661 114.554 0.040 0.000 2.885 1037 T HA 0.188 4.538 4.350 0.000 0.000 0.322 1037 T C -0.434 174.279 174.700 0.022 0.000 1.387 1037 T CA -0.615 61.517 62.100 0.053 0.000 1.041 1037 T CB 1.156 70.078 68.868 0.090 0.000 1.287 1037 T HN -0.250 nan 8.240 nan 0.000 0.491 1038 K N 1.218 121.632 120.400 0.023 0.000 2.379 1038 K HA 0.405 4.725 4.320 0.000 0.000 0.194 1038 K C 1.097 177.703 176.600 0.010 0.000 1.031 1038 K CA 0.149 56.442 56.287 0.010 0.000 1.037 1038 K CB -0.013 32.494 32.500 0.011 0.000 0.824 1038 K HN 0.626 nan 8.250 nan 0.000 0.516 1039 A N 1.661 124.494 122.820 0.022 0.000 2.275 1039 A HA 0.113 4.433 4.320 0.000 0.000 0.282 1039 A C -0.479 177.114 177.584 0.016 0.000 1.275 1039 A CA -0.342 51.708 52.037 0.023 0.000 0.842 1039 A CB -0.077 18.944 19.000 0.036 0.000 1.280 1039 A HN 0.181 nan 8.150 nan 0.000 0.508 1040 D N -0.682 119.731 120.400 0.021 0.000 2.339 1040 D HA 0.328 4.969 4.640 0.000 0.000 0.256 1040 D C -1.777 174.545 176.300 0.037 0.000 1.214 1040 D CA -1.284 52.725 54.000 0.015 0.000 0.877 1040 D CB 0.819 41.633 40.800 0.024 0.000 1.111 1040 D HN 0.058 nan 8.370 nan 0.000 0.478 1041 P HA -0.257 nan 4.420 nan 0.000 0.217 1041 P C 1.398 178.838 177.300 0.234 0.000 1.162 1041 P CA 0.846 63.962 63.100 0.026 0.000 0.901 1041 P CB 0.183 31.665 31.700 -0.363 0.000 0.793 1042 V N -0.830 119.230 119.914 0.244 0.000 2.343 1042 V HA -0.243 3.877 4.120 0.000 0.000 0.247 1042 V C 2.293 178.484 176.094 0.160 0.000 1.051 1042 V CA 2.590 65.057 62.300 0.278 0.000 1.036 1042 V CB -1.835 30.117 31.823 0.216 0.000 0.654 1042 V HN 0.217 nan 8.190 nan 0.000 0.451 1043 T N 0.077 114.699 114.554 0.113 0.000 2.720 1043 T HA -0.176 4.174 4.350 0.000 0.000 0.268 1043 T C 1.963 176.714 174.700 0.085 0.000 1.037 1043 T CA 1.662 63.808 62.100 0.078 0.000 1.144 1043 T CB -0.304 68.598 68.868 0.056 0.000 0.864 1043 T HN 0.289 nan 8.240 nan 0.000 0.444 1044 V N 1.300 121.285 119.914 0.118 0.000 2.287 1044 V HA -0.164 3.956 4.120 0.000 0.000 0.248 1044 V C 2.701 178.885 176.094 0.151 0.000 1.053 1044 V CA 1.381 63.759 62.300 0.129 0.000 1.027 1044 V CB -0.773 31.164 31.823 0.191 0.000 0.646 1044 V HN 0.324 nan 8.190 nan 0.000 0.447 1045 V N -0.223 119.836 119.914 0.241 0.000 2.332 1045 V HA -0.337 3.783 4.120 0.000 0.000 0.248 1045 V C 2.475 178.619 176.094 0.083 0.000 1.055 1045 V CA 2.165 64.607 62.300 0.236 0.000 1.038 1045 V CB -0.823 31.052 31.823 0.087 0.000 0.651 1045 V HN 0.618 nan 8.190 nan 0.000 0.450 1046 Q N -0.065 119.769 119.800 0.056 0.000 2.050 1046 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 1046 Q C 2.336 178.345 176.000 0.014 0.000 0.980 1046 Q CA 1.566 57.384 55.803 0.026 0.000 0.840 1046 Q CB -0.287 28.467 28.738 0.027 0.000 0.898 1046 Q HN 0.605 nan 8.270 nan 0.000 0.424 1047 K N 0.511 120.917 120.400 0.010 0.000 2.097 1047 K HA -0.099 4.221 4.320 0.000 0.000 0.206 1047 K C 2.136 178.710 176.600 -0.045 0.000 1.049 1047 K CA 1.027 57.308 56.287 -0.011 0.000 0.933 1047 K CB -0.157 32.337 32.500 -0.009 0.000 0.717 1047 K HN 0.153 nan 8.250 nan 0.000 0.442 1048 A N 1.607 124.371 122.820 -0.095 0.000 1.858 1048 A HA -0.135 4.185 4.320 0.000 0.000 0.216 1048 A C 2.137 179.684 177.584 -0.060 0.000 1.190 1048 A CA 1.231 53.153 52.037 -0.192 0.000 0.617 1048 A CB -0.689 18.020 19.000 -0.485 0.000 0.827 1048 A HN 0.144 nan 8.150 nan 0.000 0.443 1049 L N -0.653 120.572 121.223 0.004 0.000 2.046 1049 L HA -0.208 4.132 4.340 0.000 0.000 0.208 1049 L C 2.651 179.535 176.870 0.023 0.000 1.077 1049 L CA 1.964 56.827 54.840 0.039 0.000 0.747 1049 L CB -0.434 41.652 42.059 0.046 0.000 0.896 1049 L HN 0.472 nan 8.230 nan 0.000 0.432 1050 K N 0.249 120.655 120.400 0.010 0.000 2.147 1050 K HA -0.130 4.190 4.320 0.000 0.000 0.205 1050 K C 1.927 178.533 176.600 0.010 0.000 1.049 1050 K CA 1.277 57.570 56.287 0.010 0.000 0.936 1050 K CB -0.149 32.355 32.500 0.006 0.000 0.722 1050 K HN 0.342 nan 8.250 nan 0.000 0.446 1051 G N -0.862 107.939 108.800 0.002 0.000 2.551 1051 G HA2 0.060 4.020 3.960 0.000 0.000 0.216 1051 G HA3 0.060 4.020 3.960 0.000 0.000 0.216 1051 G C 0.840 175.756 174.900 0.026 0.000 1.137 1051 G CA 0.585 45.691 45.100 0.009 0.000 0.798 1051 G HN 0.507 nan 8.290 nan 0.000 0.536 1052 G N -1.593 107.223 108.800 0.027 0.000 2.321 1052 G HA2 0.271 4.231 3.960 0.000 0.000 0.174 1052 G HA3 0.271 4.231 3.960 0.000 0.000 0.174 1052 G C 0.376 175.305 174.900 0.047 0.000 1.008 1052 G CA 0.056 45.181 45.100 0.042 0.000 0.739 1052 G HN 1.074 nan 8.290 nan 0.000 0.502 1053 A N 0.959 123.805 122.820 0.043 0.000 2.546 1053 A HA 0.524 4.844 4.320 0.000 0.000 0.243 1053 A C 1.619 179.245 177.584 0.070 0.000 1.063 1053 A CA 1.679 53.757 52.037 0.068 0.000 0.757 1053 A CB 0.200 19.274 19.000 0.123 0.000 0.991 1053 A HN 1.372 nan 8.150 nan 0.000 0.503 1054 T N -0.006 114.575 114.554 0.044 0.000 3.060 1054 T HA 0.427 4.777 4.350 0.000 0.000 0.249 1054 T C 0.115 174.790 174.700 -0.042 0.000 1.079 1054 T CA 0.463 62.569 62.100 0.009 0.000 1.013 1054 T CB -0.285 68.574 68.868 -0.015 0.000 0.975 1054 T HN 0.772 nan 8.240 nan 0.000 0.518 1055 L N -0.012 121.190 121.223 -0.034 0.000 2.653 1055 L HA 0.636 4.976 4.340 0.000 0.000 0.257 1055 L C -2.251 174.673 176.870 0.089 0.000 0.969 1055 L CA -1.183 53.568 54.840 -0.149 0.000 0.869 1055 L CB 2.154 43.842 42.059 -0.619 0.000 1.439 1055 L HN 0.274 nan 8.230 nan 0.000 0.414 1056 Y N 2.328 122.630 120.300 0.003 0.000 2.492 1056 Y HA 0.679 5.229 4.550 0.000 0.000 0.346 1056 Y C -1.343 174.620 175.900 0.104 0.000 0.997 1056 Y CA -0.396 57.798 58.100 0.157 0.000 1.025 1056 Y CB 1.802 40.388 38.460 0.209 0.000 1.263 1056 Y HN 0.751 nan 8.280 nan 0.000 0.454 1057 Q N 6.283 125.497 119.800 -0.976 0.000 2.330 1057 Q HA 0.339 4.679 4.340 0.000 0.000 0.269 1057 Q C -2.036 173.240 176.000 -1.207 0.000 1.022 1057 Q CA -0.892 54.425 55.803 -0.810 0.000 0.796 1057 Q CB 1.345 29.861 28.738 -0.371 0.000 1.271 1057 Q HN 0.745 nan 8.270 nan 0.000 0.450 1058 F N 4.510 123.943 119.950 -0.862 0.000 2.434 1058 F HA 0.348 4.875 4.527 0.000 0.000 0.358 1058 F C -0.555 175.089 175.800 -0.260 0.000 1.136 1058 F CA -0.237 57.533 58.000 -0.384 0.000 1.157 1058 F CB 0.483 39.372 39.000 -0.186 0.000 1.167 1058 F HN 0.545 nan 8.300 nan 0.000 0.539 1059 R N 5.339 125.459 120.500 -0.634 0.000 2.407 1059 R HA 0.252 4.592 4.340 0.000 0.000 0.298 1059 R C -1.361 174.643 176.300 -0.492 0.000 1.166 1059 R CA -0.527 55.292 56.100 -0.469 0.000 1.006 1059 R CB 0.671 30.759 30.300 -0.352 0.000 1.145 1059 R HN 0.612 nan 8.270 nan 0.000 0.538 1060 E N 4.190 124.078 120.200 -0.520 0.000 2.173 1060 E HA 0.288 4.638 4.350 0.000 0.000 0.249 1060 E C -1.321 175.200 176.600 -0.132 0.000 0.923 1060 E CA -0.262 55.948 56.400 -0.317 0.000 0.754 1060 E CB 0.596 30.105 29.700 -0.318 0.000 1.177 1060 E HN 0.469 nan 8.360 nan 0.000 0.430 1061 K N 1.584 121.921 120.400 -0.105 0.000 2.430 1061 K HA 0.847 5.167 4.320 0.000 0.000 0.268 1061 K C -0.200 176.372 176.600 -0.046 0.000 1.043 1061 K CA -0.867 55.384 56.287 -0.060 0.000 0.899 1061 K CB 1.657 34.119 32.500 -0.063 0.000 1.472 1061 K HN 0.549 nan 8.250 nan 0.000 0.451 1062 G N -0.176 108.605 108.800 -0.031 0.000 2.741 1062 G HA2 -0.098 3.862 3.960 0.000 0.000 0.222 1062 G HA3 -0.098 3.862 3.960 0.000 0.000 0.222 1062 G C 0.007 174.896 174.900 -0.018 0.000 1.364 1062 G CA -0.630 44.454 45.100 -0.025 0.000 0.866 1062 G HN 0.818 nan 8.290 nan 0.000 0.555 1063 G N -1.503 107.288 108.800 -0.016 0.000 2.491 1063 G HA2 0.507 4.467 3.960 0.000 0.000 0.242 1063 G HA3 0.507 4.467 3.960 0.000 0.000 0.242 1063 G C 0.567 175.460 174.900 -0.013 0.000 1.266 1063 G CA 1.217 46.310 45.100 -0.011 0.000 0.844 1063 G HN 1.544 nan 8.290 nan 0.000 0.571 1064 D N -1.349 119.046 120.400 -0.009 0.000 3.079 1064 D HA -0.176 4.464 4.640 0.000 0.000 0.214 1064 D C 1.039 177.331 176.300 -0.013 0.000 1.145 1064 D CA 1.323 55.316 54.000 -0.011 0.000 0.958 1064 D CB -1.456 39.334 40.800 -0.015 0.000 1.117 1064 D HN 0.891 nan 8.370 nan 0.000 0.416 1065 A N 0.214 123.029 122.820 -0.008 0.000 2.371 1065 A HA 0.522 4.843 4.320 0.000 0.000 0.257 1065 A C 0.863 178.460 177.584 0.021 0.000 1.089 1065 A CA -0.325 51.710 52.037 -0.003 0.000 0.794 1065 A CB 0.481 19.478 19.000 -0.006 0.000 1.029 1065 A HN 0.228 nan 8.150 nan 0.000 0.488 1066 L N 1.101 122.352 121.223 0.047 0.000 2.464 1066 L HA 0.428 4.768 4.340 0.000 0.000 0.264 1066 L C 1.020 177.948 176.870 0.097 0.000 1.199 1066 L CA -0.001 54.886 54.840 0.077 0.000 0.818 1066 L CB 0.535 42.672 42.059 0.130 0.000 1.102 1066 L HN 0.945 nan 8.230 nan 0.000 0.473 1067 T N -1.938 112.670 114.554 0.089 0.000 2.865 1067 T HA 0.674 5.024 4.350 0.000 0.000 0.294 1067 T C 0.372 175.123 174.700 0.085 0.000 1.119 1067 T CA -0.208 61.943 62.100 0.084 0.000 1.007 1067 T CB 1.527 70.429 68.868 0.056 0.000 1.225 1067 T HN 0.997 nan 8.240 nan 0.000 0.515 1068 G N 1.058 109.904 108.800 0.076 0.000 2.661 1068 G HA2 -0.408 3.552 3.960 0.000 0.000 0.327 1068 G HA3 -0.408 3.552 3.960 0.000 0.000 0.327 1068 G C 0.818 175.763 174.900 0.075 0.000 1.320 1068 G CA 1.222 46.361 45.100 0.066 0.000 0.997 1068 G HN 1.235 nan 8.290 nan 0.000 0.543 1069 E N 0.469 120.705 120.200 0.060 0.000 2.097 1069 E HA -0.084 4.266 4.350 0.000 0.000 0.196 1069 E C 2.941 179.590 176.600 0.082 0.000 1.000 1069 E CA 2.086 58.522 56.400 0.059 0.000 0.804 1069 E CB -0.504 29.222 29.700 0.043 0.000 0.740 1069 E HN 0.886 nan 8.360 nan 0.000 0.454 1070 A N 1.397 124.270 122.820 0.088 0.000 1.940 1070 A HA -0.230 4.090 4.320 0.000 0.000 0.219 1070 A C 2.198 179.895 177.584 0.189 0.000 1.176 1070 A CA 1.720 53.825 52.037 0.113 0.000 0.631 1070 A CB -0.620 18.431 19.000 0.085 0.000 0.814 1070 A HN 0.296 nan 8.150 nan 0.000 0.446 1071 R N -0.392 120.225 120.500 0.195 0.000 2.070 1071 R HA -0.109 4.231 4.340 0.000 0.000 0.233 1071 R C 1.893 178.354 176.300 0.267 0.000 1.137 1071 R CA 1.850 58.129 56.100 0.297 0.000 0.945 1071 R CB -0.334 30.112 30.300 0.242 0.000 0.845 1071 R HN 0.413 nan 8.270 nan 0.000 0.430 1072 I N 1.637 122.289 120.570 0.137 0.000 2.179 1072 I HA -0.254 3.916 4.170 0.000 0.000 0.242 1072 I C 2.130 178.251 176.117 0.007 0.000 1.088 1072 I CA 1.428 62.750 61.300 0.037 0.000 1.357 1072 I CB -1.113 36.901 38.000 0.023 0.000 1.051 1072 I HN 0.187 nan 8.210 nan 0.000 0.409 1073 K N 0.395 120.836 120.400 0.068 0.000 2.032 1073 K HA -0.201 4.119 4.320 0.000 0.000 0.209 1073 K C 2.135 178.807 176.600 0.119 0.000 1.048 1073 K CA 1.296 57.624 56.287 0.068 0.000 0.927 1073 K CB -0.961 31.592 32.500 0.088 0.000 0.712 1073 K HN 0.265 nan 8.250 nan 0.000 0.441 1074 F N 1.824 121.809 119.950 0.059 0.000 2.134 1074 F HA -0.120 4.407 4.527 0.000 0.000 0.299 1074 F C 2.119 177.956 175.800 0.061 0.000 1.097 1074 F CA 1.073 59.143 58.000 0.117 0.000 1.264 1074 F CB -0.686 38.459 39.000 0.242 0.000 1.001 1074 F HN 0.006 nan 8.300 nan 0.000 0.479 1075 A N 0.516 123.115 122.820 -0.368 0.000 1.865 1075 A HA -0.236 4.084 4.320 0.000 0.000 0.217 1075 A C 2.159 179.387 177.584 -0.593 0.000 1.191 1075 A CA 1.980 53.465 52.037 -0.920 0.000 0.623 1075 A CB -1.048 17.314 19.000 -1.063 0.000 0.826 1075 A HN 0.566 nan 8.150 nan 0.000 0.444 1076 E N -0.135 119.842 120.200 -0.371 0.000 2.085 1076 E HA -0.231 4.119 4.350 0.000 0.000 0.194 1076 E C 2.102 178.520 176.600 -0.304 0.000 0.994 1076 E CA 1.537 57.741 56.400 -0.326 0.000 0.801 1076 E CB -0.212 29.380 29.700 -0.180 0.000 0.743 1076 E HN 0.606 nan 8.360 nan 0.000 0.453 1077 K N 0.565 120.850 120.400 -0.191 0.000 2.032 1077 K HA -0.144 4.176 4.320 0.000 0.000 0.209 1077 K C 2.264 178.750 176.600 -0.190 0.000 1.048 1077 K CA 1.197 57.416 56.287 -0.113 0.000 0.927 1077 K CB -0.206 32.320 32.500 0.043 0.000 0.712 1077 K HN 0.070 nan 8.250 nan 0.000 0.441 1078 A N 1.338 123.979 122.820 -0.298 0.000 1.933 1078 A HA -0.259 4.061 4.320 0.000 0.000 0.218 1078 A C 2.139 179.482 177.584 -0.402 0.000 1.175 1078 A CA 1.587 53.440 52.037 -0.307 0.000 0.628 1078 A CB -0.528 18.309 19.000 -0.271 0.000 0.814 1078 A HN 0.386 nan 8.150 nan 0.000 0.444 1079 Q N -0.652 118.672 119.800 -0.793 0.000 2.079 1079 Q HA -0.106 4.234 4.340 0.000 0.000 0.200 1079 Q C 2.195 177.929 176.000 -0.444 0.000 0.974 1079 Q CA 1.468 56.630 55.803 -1.067 0.000 0.840 1079 Q CB -0.333 27.635 28.738 -1.285 0.000 0.898 1079 Q HN 0.613 nan 8.270 nan 0.000 0.430 1080 A N 0.673 123.302 122.820 -0.319 0.000 1.933 1080 A HA -0.121 4.199 4.320 0.000 0.000 0.218 1080 A C 2.254 179.766 177.584 -0.119 0.000 1.175 1080 A CA 1.626 53.557 52.037 -0.176 0.000 0.628 1080 A CB -0.907 18.013 19.000 -0.133 0.000 0.814 1080 A HN 0.548 nan 8.150 nan 0.000 0.444 1081 A N -1.036 121.710 122.820 -0.123 0.000 1.933 1081 A HA -0.163 4.157 4.320 0.000 0.000 0.218 1081 A C 2.289 179.846 177.584 -0.045 0.000 1.175 1081 A CA 1.675 53.669 52.037 -0.072 0.000 0.628 1081 A CB -1.222 17.733 19.000 -0.076 0.000 0.814 1081 A HN 0.600 nan 8.150 nan 0.000 0.444 1082 C N -1.337 117.933 119.300 -0.050 0.000 2.440 1082 C HA -0.022 4.438 4.460 0.000 0.000 0.278 1082 C C 2.785 177.801 174.990 0.044 0.000 1.295 1082 C CA 1.112 60.155 59.018 0.041 0.000 1.738 1082 C CB -1.249 26.581 27.740 0.150 0.000 1.987 1082 C HN 0.727 nan 8.230 nan 0.000 0.492 1083 R N 1.308 121.804 120.500 -0.006 0.000 2.073 1083 R HA -0.144 4.196 4.340 0.000 0.000 0.234 1083 R C 2.021 178.323 176.300 0.003 0.000 1.134 1083 R CA 1.695 57.797 56.100 0.004 0.000 0.952 1083 R CB -0.296 29.983 30.300 -0.036 0.000 0.850 1083 R HN 0.601 nan 8.270 nan 0.000 0.433 1084 E N -0.427 119.766 120.200 -0.012 0.000 2.265 1084 E HA -0.164 4.186 4.350 0.000 0.000 0.196 1084 E C 1.398 178.002 176.600 0.006 0.000 0.996 1084 E CA 1.051 57.446 56.400 -0.008 0.000 0.832 1084 E CB 0.028 29.719 29.700 -0.014 0.000 0.756 1084 E HN 0.465 nan 8.360 nan 0.000 0.491 1085 A N 0.228 123.060 122.820 0.020 0.000 2.308 1085 A HA 0.370 4.690 4.320 0.000 0.000 0.217 1085 A C 1.602 179.217 177.584 0.051 0.000 1.216 1085 A CA 0.485 52.542 52.037 0.033 0.000 0.864 1085 A CB 0.039 19.063 19.000 0.041 0.000 0.902 1085 A HN 0.260 nan 8.150 nan 0.000 0.499 1086 G N -0.813 108.023 108.800 0.059 0.000 2.198 1086 G HA2 -0.166 3.794 3.960 0.000 0.000 0.260 1086 G HA3 -0.166 3.794 3.960 0.000 0.000 0.260 1086 G C -0.014 175.005 174.900 0.199 0.000 1.025 1086 G CA 0.393 45.536 45.100 0.072 0.000 0.769 1086 G HN 0.877 nan 8.290 nan 0.000 0.507 1087 V N 0.571 120.609 119.914 0.207 0.000 2.555 1087 V HA 0.519 4.639 4.120 0.000 0.000 0.302 1087 V C -1.886 174.299 176.094 0.152 0.000 1.038 1087 V CA -1.961 60.455 62.300 0.193 0.000 0.887 1087 V CB 2.208 34.111 31.823 0.133 0.000 0.991 1087 V HN 0.092 nan 8.190 nan 0.000 0.434 1088 P HA 0.082 nan 4.420 nan 0.000 0.268 1088 P C -0.951 176.405 177.300 0.094 0.000 1.204 1088 P CA 0.064 63.073 63.100 -0.152 0.000 0.768 1088 P CB 0.171 31.613 31.700 -0.430 0.000 0.842 1089 F N 5.231 125.189 119.950 0.013 0.000 2.391 1089 F HA 0.387 4.914 4.527 0.000 0.000 0.359 1089 F C -0.629 175.217 175.800 0.078 0.000 1.122 1089 F CA -0.735 57.329 58.000 0.106 0.000 1.120 1089 F CB 0.270 39.319 39.000 0.080 0.000 1.142 1089 F HN 0.100 nan 8.300 nan 0.000 0.483 1090 I N 7.387 127.743 120.570 -0.357 0.000 2.377 1090 I HA 0.331 4.501 4.170 0.000 0.000 0.293 1090 I C -0.399 175.435 176.117 -0.471 0.000 0.987 1090 I CA -0.936 60.194 61.300 -0.283 0.000 1.185 1090 I CB 1.269 39.238 38.000 -0.052 0.000 1.341 1090 I HN 0.211 nan 8.210 nan 0.000 0.455 1091 V N 5.803 125.560 119.914 -0.263 0.000 2.472 1091 V HA 0.306 4.426 4.120 0.000 0.000 0.290 1091 V C 0.174 176.254 176.094 -0.024 0.000 1.037 1091 V CA -0.678 61.538 62.300 -0.140 0.000 0.908 1091 V CB 1.915 33.727 31.823 -0.019 0.000 0.985 1091 V HN 0.756 nan 8.190 nan 0.000 0.454 1092 N N 3.259 121.958 118.700 -0.002 0.000 2.456 1092 N HA 0.303 5.043 4.740 0.000 0.000 0.288 1092 N C 0.338 175.867 175.510 0.030 0.000 1.059 1092 N CA 0.111 53.168 53.050 0.012 0.000 0.946 1092 N CB 1.131 39.579 38.487 -0.065 0.000 1.150 1092 N HN 0.705 nan 8.380 nan 0.000 0.479 1093 D N -0.348 120.070 120.400 0.030 0.000 4.137 1093 D HA -0.269 4.371 4.640 0.000 0.000 0.214 1093 D C -0.594 175.719 176.300 0.021 0.000 1.236 1093 D CA 1.569 55.580 54.000 0.018 0.000 2.360 1093 D CB -1.046 39.764 40.800 0.015 0.000 1.205 1093 D HN 0.686 nan 8.370 nan 0.000 0.406 1094 D N 1.327 121.752 120.400 0.043 0.000 2.398 1094 D HA 0.162 4.802 4.640 0.000 0.000 0.250 1094 D C 1.473 177.796 176.300 0.039 0.000 1.287 1094 D CA 0.057 54.085 54.000 0.048 0.000 0.992 1094 D CB 0.735 41.583 40.800 0.079 0.000 1.071 1094 D HN 0.033 nan 8.370 nan 0.000 0.514 1095 V N 4.104 124.030 119.914 0.021 0.000 2.343 1095 V HA -0.237 3.883 4.120 0.000 0.000 0.247 1095 V C 2.223 178.329 176.094 0.021 0.000 1.051 1095 V CA 1.537 63.845 62.300 0.014 0.000 1.036 1095 V CB -0.319 31.504 31.823 0.000 0.000 0.654 1095 V HN 0.532 nan 8.190 nan 0.000 0.451 1096 E N 0.061 120.274 120.200 0.023 0.000 2.031 1096 E HA -0.262 4.088 4.350 0.000 0.000 0.193 1096 E C 2.192 178.811 176.600 0.031 0.000 0.994 1096 E CA 1.463 57.877 56.400 0.023 0.000 0.800 1096 E CB -0.341 29.372 29.700 0.023 0.000 0.752 1096 E HN 0.410 nan 8.360 nan 0.000 0.447 1097 L N 1.398 122.646 121.223 0.042 0.000 2.013 1097 L HA -0.198 4.142 4.340 0.000 0.000 0.212 1097 L C 2.311 179.214 176.870 0.055 0.000 1.073 1097 L CA 2.141 57.011 54.840 0.049 0.000 0.753 1097 L CB -0.735 41.367 42.059 0.073 0.000 0.890 1097 L HN 0.078 nan 8.230 nan 0.000 0.432 1098 A N -0.777 122.078 122.820 0.057 0.000 1.948 1098 A HA -0.207 4.113 4.320 0.000 0.000 0.220 1098 A C 2.262 179.879 177.584 0.054 0.000 1.177 1098 A CA 2.211 54.286 52.037 0.063 0.000 0.636 1098 A CB -0.874 18.150 19.000 0.041 0.000 0.815 1098 A HN 0.538 nan 8.150 nan 0.000 0.449 1099 L N -0.638 120.607 121.223 0.036 0.000 2.095 1099 L HA -0.119 4.221 4.340 0.000 0.000 0.204 1099 L C 2.180 179.064 176.870 0.024 0.000 1.080 1099 L CA 0.984 55.840 54.840 0.027 0.000 0.759 1099 L CB -0.550 41.520 42.059 0.018 0.000 0.914 1099 L HN 0.335 nan 8.230 nan 0.000 0.439 1100 N N 0.222 118.935 118.700 0.022 0.000 2.244 1100 N HA -0.081 4.660 4.740 0.000 0.000 0.183 1100 N C 1.770 177.283 175.510 0.005 0.000 1.016 1100 N CA 1.155 54.213 53.050 0.012 0.000 0.866 1100 N CB -0.040 38.453 38.487 0.011 0.000 0.980 1100 N HN 0.335 nan 8.380 nan 0.000 0.430 1101 L N 0.368 121.600 121.223 0.015 0.000 2.567 1101 L HA 0.156 4.496 4.340 0.000 0.000 0.225 1101 L C 0.050 176.926 176.870 0.011 0.000 1.119 1101 L CA 0.085 54.922 54.840 -0.004 0.000 0.871 1101 L CB -0.067 41.993 42.059 0.002 0.000 1.036 1101 L HN 0.021 nan 8.230 nan 0.000 0.459 1102 K N 0.358 120.779 120.400 0.035 0.000 3.239 1102 K HA -0.151 4.169 4.320 0.000 0.000 0.270 1102 K C 0.223 176.871 176.600 0.080 0.000 1.049 1102 K CA 0.243 56.555 56.287 0.042 0.000 0.769 1102 K CB -1.442 31.070 32.500 0.019 0.000 1.305 1102 K HN 0.353 nan 8.250 nan 0.000 0.469 1103 A N 0.633 123.530 122.820 0.129 0.000 2.406 1103 A HA 0.096 4.416 4.320 0.000 0.000 0.243 1103 A C 1.073 178.741 177.584 0.141 0.000 1.082 1103 A CA -0.030 52.140 52.037 0.222 0.000 0.786 1103 A CB 0.268 19.405 19.000 0.227 0.000 1.029 1103 A HN 0.335 nan 8.150 nan 0.000 0.495 1104 D N 0.141 120.633 120.400 0.153 0.000 2.347 1104 D HA 0.243 4.883 4.640 0.000 0.000 0.215 1104 D C 0.809 177.132 176.300 0.038 0.000 0.976 1104 D CA 1.640 55.685 54.000 0.076 0.000 0.884 1104 D CB 0.274 41.099 40.800 0.041 0.000 0.915 1104 D HN 0.785 nan 8.370 nan 0.000 0.526 1105 G N 0.095 108.919 108.800 0.039 0.000 2.356 1105 G HA2 0.451 4.411 3.960 0.000 0.000 0.294 1105 G HA3 0.451 4.411 3.960 0.000 0.000 0.294 1105 G C -1.948 172.965 174.900 0.022 0.000 1.423 1105 G CA -0.760 44.358 45.100 0.030 0.000 0.806 1105 G HN 0.089 nan 8.290 nan 0.000 0.527 1106 I N -0.844 119.740 120.570 0.023 0.000 2.894 1106 I HA 0.771 4.941 4.170 0.000 0.000 0.302 1106 I C -1.546 174.586 176.117 0.025 0.000 1.188 1106 I CA -1.106 60.205 61.300 0.018 0.000 1.014 1106 I CB 2.523 40.519 38.000 -0.006 0.000 1.242 1106 I HN 0.773 nan 8.210 nan 0.000 0.430 1107 H N 6.252 125.300 119.070 -0.036 0.000 2.538 1107 H HA 0.760 5.316 4.556 0.000 0.000 0.353 1107 H C -1.117 174.171 175.328 -0.067 0.000 1.109 1107 H CA -0.470 55.544 56.048 -0.056 0.000 1.192 1107 H CB 1.574 31.337 29.762 0.002 0.000 1.555 1107 H HN 0.536 nan 8.280 nan 0.000 0.518 1108 I N 1.320 121.612 120.570 -0.463 0.000 3.074 1108 I HA 0.834 5.004 4.170 0.000 0.000 0.310 1108 I C -0.356 175.631 176.117 -0.217 0.000 1.153 1108 I CA -1.195 59.978 61.300 -0.213 0.000 0.993 1108 I CB 2.321 40.219 38.000 -0.171 0.000 1.237 1108 I HN 0.673 nan 8.210 nan 0.000 0.443 1109 G N 1.045 109.807 108.800 -0.064 0.000 2.932 1109 G HA2 0.333 4.294 3.960 0.000 0.000 0.283 1109 G HA3 0.333 4.294 3.960 0.000 0.000 0.283 1109 G C -0.058 174.834 174.900 -0.014 0.000 1.336 1109 G CA -0.336 44.758 45.100 -0.010 0.000 1.056 1109 G HN 0.608 nan 8.290 nan 0.000 0.522 1110 Q N -0.324 119.499 119.800 0.039 0.000 2.226 1110 Q HA -0.062 4.278 4.340 0.000 0.000 0.204 1110 Q C 1.616 177.624 176.000 0.013 0.000 0.975 1110 Q CA 1.154 56.975 55.803 0.030 0.000 0.866 1110 Q CB 0.147 28.937 28.738 0.087 0.000 0.915 1110 Q HN 0.745 nan 8.270 nan 0.000 0.440 1111 E N 0.456 120.665 120.200 0.015 0.000 2.463 1111 E HA 0.034 4.384 4.350 0.000 0.000 0.193 1111 E C -0.334 176.263 176.600 -0.005 0.000 1.041 1111 E CA -0.164 56.237 56.400 0.002 0.000 0.879 1111 E CB 0.483 30.184 29.700 0.001 0.000 0.997 1111 E HN 0.276 nan 8.360 nan 0.000 0.478 1112 D N 0.375 120.768 120.400 -0.011 0.000 2.564 1112 D HA 0.328 4.968 4.640 0.000 0.000 0.273 1112 D C 0.126 176.411 176.300 -0.026 0.000 1.192 1112 D CA -0.569 53.420 54.000 -0.018 0.000 1.080 1112 D CB 0.426 41.212 40.800 -0.024 0.000 1.160 1112 D HN -0.008 nan 8.370 nan 0.000 0.607 1113 A N 0.552 123.355 122.820 -0.028 0.000 2.507 1113 A HA 0.026 4.346 4.320 0.000 0.000 0.235 1113 A C 0.692 178.251 177.584 -0.042 0.000 1.070 1113 A CA -0.127 51.892 52.037 -0.030 0.000 0.768 1113 A CB -0.238 18.746 19.000 -0.028 0.000 1.011 1113 A HN 0.530 nan 8.150 nan 0.000 0.502 1114 N N 1.425 120.103 118.700 -0.037 0.000 2.412 1114 N HA 0.080 4.820 4.740 0.000 0.000 0.254 1114 N C 1.207 176.685 175.510 -0.055 0.000 1.232 1114 N CA 0.562 53.587 53.050 -0.042 0.000 0.880 1114 N CB 0.903 39.371 38.487 -0.032 0.000 1.076 1114 N HN 0.630 nan 8.380 nan 0.000 0.458 1115 A N 5.293 128.072 122.820 -0.068 0.000 1.940 1115 A HA -0.180 4.140 4.320 0.000 0.000 0.219 1115 A C 2.147 179.690 177.584 -0.067 0.000 1.176 1115 A CA 1.423 53.409 52.037 -0.085 0.000 0.631 1115 A CB -0.270 18.670 19.000 -0.101 0.000 0.814 1115 A HN 0.869 nan 8.150 nan 0.000 0.446 1116 K N -0.463 119.906 120.400 -0.052 0.000 2.002 1116 K HA -0.164 4.156 4.320 0.000 0.000 0.209 1116 K C 2.067 178.645 176.600 -0.036 0.000 1.048 1116 K CA 1.678 57.940 56.287 -0.041 0.000 0.930 1116 K CB -0.220 32.261 32.500 -0.033 0.000 0.714 1116 K HN 0.623 nan 8.250 nan 0.000 0.438 1117 E N 0.315 120.495 120.200 -0.033 0.000 2.033 1117 E HA -0.216 4.135 4.350 0.000 0.000 0.199 1117 E C 2.035 178.617 176.600 -0.030 0.000 1.011 1117 E CA 1.674 58.057 56.400 -0.028 0.000 0.815 1117 E CB -0.131 29.554 29.700 -0.025 0.000 0.755 1117 E HN 0.033 nan 8.360 nan 0.000 0.451 1118 V N 1.154 121.044 119.914 -0.039 0.000 2.332 1118 V HA -0.297 3.823 4.120 0.000 0.000 0.248 1118 V C 2.371 178.440 176.094 -0.042 0.000 1.055 1118 V CA 2.103 64.378 62.300 -0.043 0.000 1.038 1118 V CB -0.540 31.246 31.823 -0.061 0.000 0.651 1118 V HN 0.173 nan 8.190 nan 0.000 0.450 1119 R N 1.022 121.493 120.500 -0.048 0.000 2.105 1119 R HA -0.148 4.192 4.340 0.000 0.000 0.239 1119 R C 2.069 178.352 176.300 -0.029 0.000 1.135 1119 R CA 1.999 58.073 56.100 -0.043 0.000 0.967 1119 R CB -0.784 29.489 30.300 -0.045 0.000 0.861 1119 R HN 0.478 nan 8.270 nan 0.000 0.442 1120 A N -0.360 122.445 122.820 -0.025 0.000 1.930 1120 A HA 0.160 4.480 4.320 0.000 0.000 0.215 1120 A C 2.255 179.831 177.584 -0.014 0.000 1.176 1120 A CA 1.232 53.258 52.037 -0.018 0.000 0.632 1120 A CB -0.667 18.323 19.000 -0.016 0.000 0.819 1120 A HN 0.459 nan 8.150 nan 0.000 0.445 1121 A N 0.342 123.153 122.820 -0.015 0.000 2.016 1121 A HA 0.134 4.454 4.320 0.000 0.000 0.217 1121 A C 1.765 179.345 177.584 -0.007 0.000 1.162 1121 A CA 1.098 53.129 52.037 -0.010 0.000 0.662 1121 A CB -0.574 18.419 19.000 -0.010 0.000 0.812 1121 A HN 0.923 nan 8.150 nan 0.000 0.450 1122 I N -3.881 116.683 120.570 -0.011 0.000 3.858 1122 I HA 0.474 4.644 4.170 0.000 0.000 0.325 1122 I C 1.054 177.170 176.117 -0.002 0.000 1.403 1122 I CA 0.119 61.416 61.300 -0.005 0.000 1.169 1122 I CB -0.830 37.165 38.000 -0.009 0.000 1.077 1122 I HN 0.317 nan 8.210 nan 0.000 0.403 1123 G N 2.821 111.619 108.800 -0.003 0.000 2.651 1123 G HA2 -0.353 3.607 3.960 0.000 0.000 0.315 1123 G HA3 -0.353 3.607 3.960 0.000 0.000 0.315 1123 G C 0.252 175.151 174.900 -0.002 0.000 1.258 1123 G CA 0.862 45.961 45.100 -0.001 0.000 1.002 1123 G HN 0.544 nan 8.290 nan 0.000 0.551 1124 D N 1.672 122.074 120.400 0.004 0.000 2.463 1124 D HA 0.243 4.883 4.640 0.000 0.000 0.224 1124 D C 1.530 177.836 176.300 0.011 0.000 1.174 1124 D CA 0.430 54.434 54.000 0.005 0.000 0.829 1124 D CB -0.136 40.669 40.800 0.009 0.000 0.993 1124 D HN 0.684 nan 8.370 nan 0.000 0.497 1125 M N -1.124 118.482 119.600 0.011 0.000 2.167 1125 M HA 0.242 4.722 4.480 0.000 0.000 0.300 1125 M C 0.286 176.594 176.300 0.012 0.000 1.171 1125 M CA -0.079 55.232 55.300 0.017 0.000 1.171 1125 M CB 0.812 33.425 32.600 0.021 0.000 1.396 1125 M HN -0.293 nan 8.290 nan 0.000 0.466 1126 I N 1.708 122.291 120.570 0.023 0.000 2.618 1126 I HA 0.057 4.227 4.170 0.000 0.000 0.284 1126 I C -0.561 175.561 176.117 0.009 0.000 1.146 1126 I CA -0.109 61.214 61.300 0.039 0.000 1.425 1126 I CB 0.518 38.561 38.000 0.073 0.000 1.383 1126 I HN 0.517 nan 8.210 nan 0.000 0.562 1127 L N 7.156 128.350 121.223 -0.048 0.000 2.343 1127 L HA 0.695 5.035 4.340 0.000 0.000 0.278 1127 L C -0.136 176.488 176.870 -0.409 0.000 0.996 1127 L CA 0.087 54.831 54.840 -0.161 0.000 0.831 1127 L CB 1.416 43.390 42.059 -0.142 0.000 1.232 1127 L HN 0.536 nan 8.230 nan 0.000 0.413 1128 G N 4.287 112.747 108.800 -0.567 0.000 2.415 1128 G HA2 0.639 4.599 3.960 0.000 0.000 0.327 1128 G HA3 0.639 4.599 3.960 0.000 0.000 0.327 1128 G C -1.634 172.648 174.900 -1.030 0.000 1.182 1128 G CA -0.489 43.911 45.100 -1.167 0.000 0.924 1128 G HN 0.481 nan 8.290 nan 0.000 0.470 1129 V N 1.276 120.700 119.914 -0.817 0.000 2.588 1129 V HA 0.688 4.808 4.120 0.000 0.000 0.304 1129 V C 0.494 176.394 176.094 -0.324 0.000 1.042 1129 V CA -0.934 61.002 62.300 -0.606 0.000 0.877 1129 V CB 1.551 33.167 31.823 -0.346 0.000 0.996 1129 V HN 1.115 nan 8.190 nan 0.000 0.425 1130 A N 3.633 126.333 122.820 -0.201 0.000 2.401 1130 A HA 0.873 5.193 4.320 0.000 0.000 0.259 1130 A C 0.225 177.635 177.584 -0.290 0.000 1.103 1130 A CA 0.302 52.319 52.037 -0.033 0.000 0.789 1130 A CB 0.594 19.663 19.000 0.115 0.000 1.035 1130 A HN 1.557 nan 8.150 nan 0.000 0.491 1131 A N 1.537 124.073 122.820 -0.474 0.000 2.515 1131 A HA 0.720 5.040 4.320 0.000 0.000 0.298 1131 A C -0.402 176.700 177.584 -0.804 0.000 1.059 1131 A CA -0.525 51.168 52.037 -0.573 0.000 0.698 1131 A CB 0.807 19.666 19.000 -0.236 0.000 1.289 1131 A HN 1.004 nan 8.150 nan 0.000 0.404 1132 H N -0.251 118.813 119.070 -0.010 0.000 3.643 1132 H HA 0.237 4.793 4.556 0.000 0.000 0.256 1132 H C 0.588 175.909 175.328 -0.012 0.000 1.107 1132 H CA 0.702 56.743 56.048 -0.013 0.000 1.175 1132 H CB 0.852 30.605 29.762 -0.014 0.000 1.519 1132 H HN 0.731 nan 8.280 nan 0.000 0.565 1133 T N -2.485 112.100 114.554 0.053 0.000 2.930 1133 T HA 0.263 4.613 4.350 0.000 0.000 0.290 1133 T C 1.104 175.805 174.700 0.002 0.000 1.052 1133 T CA -0.916 61.204 62.100 0.032 0.000 1.017 1133 T CB 2.220 71.110 68.868 0.037 0.000 1.137 1133 T HN -0.023 nan 8.240 nan 0.000 0.511 1134 M N 2.259 121.860 119.600 0.002 0.000 2.080 1134 M HA -0.077 4.403 4.480 0.000 0.000 0.260 1134 M C 2.421 178.715 176.300 -0.009 0.000 1.068 1134 M CA 2.728 58.025 55.300 -0.005 0.000 1.109 1134 M CB -1.173 31.427 32.600 -0.001 0.000 1.342 1134 M HN 0.895 nan 8.290 nan 0.000 0.405 1135 S N -0.512 115.184 115.700 -0.005 0.000 2.359 1135 S HA -0.220 4.250 4.470 0.000 0.000 0.224 1135 S C 1.819 176.409 174.600 -0.017 0.000 1.035 1135 S CA 1.715 59.910 58.200 -0.008 0.000 1.018 1135 S CB -1.063 62.134 63.200 -0.004 0.000 0.876 1135 S HN 0.703 nan 8.310 nan 0.000 0.448 1136 E N 0.778 120.967 120.200 -0.018 0.000 2.118 1136 E HA -0.095 4.255 4.350 0.000 0.000 0.195 1136 E C 2.205 178.773 176.600 -0.053 0.000 0.992 1136 E CA 1.367 57.747 56.400 -0.035 0.000 0.804 1136 E CB -0.458 29.220 29.700 -0.037 0.000 0.741 1136 E HN 0.443 nan 8.360 nan 0.000 0.458 1137 V N 1.565 121.450 119.914 -0.049 0.000 2.295 1137 V HA -0.280 3.840 4.120 0.000 0.000 0.246 1137 V C 2.087 178.158 176.094 -0.038 0.000 1.049 1137 V CA 1.894 64.165 62.300 -0.048 0.000 1.024 1137 V CB -0.378 31.425 31.823 -0.034 0.000 0.648 1137 V HN 0.194 nan 8.190 nan 0.000 0.447 1138 K N -0.439 119.944 120.400 -0.027 0.000 2.209 1138 K HA -0.246 4.075 4.320 0.000 0.000 0.204 1138 K C 2.237 178.821 176.600 -0.028 0.000 1.048 1138 K CA 1.384 57.657 56.287 -0.023 0.000 0.940 1138 K CB -0.158 32.333 32.500 -0.016 0.000 0.729 1138 K HN 0.316 nan 8.250 nan 0.000 0.451 1139 Q N 0.667 120.447 119.800 -0.033 0.000 2.123 1139 Q HA -0.001 4.339 4.340 0.000 0.000 0.199 1139 Q C 1.845 177.816 176.000 -0.049 0.000 0.966 1139 Q CA 1.622 57.403 55.803 -0.037 0.000 0.845 1139 Q CB -0.142 28.575 28.738 -0.036 0.000 0.907 1139 Q HN 0.295 nan 8.270 nan 0.000 0.439 1140 A N 0.195 122.977 122.820 -0.063 0.000 1.930 1140 A HA -0.176 4.145 4.320 0.000 0.000 0.217 1140 A C 2.016 179.557 177.584 -0.071 0.000 1.175 1140 A CA 1.548 53.535 52.037 -0.084 0.000 0.627 1140 A CB -0.619 18.315 19.000 -0.110 0.000 0.815 1140 A HN 0.551 nan 8.150 nan 0.000 0.443 1141 E N -0.263 119.906 120.200 -0.052 0.000 2.072 1141 E HA -0.233 4.117 4.350 0.000 0.000 0.191 1141 E C 2.017 178.597 176.600 -0.034 0.000 0.985 1141 E CA 1.257 57.634 56.400 -0.037 0.000 0.801 1141 E CB -0.169 29.517 29.700 -0.023 0.000 0.750 1141 E HN 0.732 nan 8.360 nan 0.000 0.452 1142 E N 0.109 120.290 120.200 -0.032 0.000 2.106 1142 E HA -0.199 4.151 4.350 0.000 0.000 0.192 1142 E C 1.148 177.729 176.600 -0.032 0.000 0.984 1142 E CA 1.319 57.702 56.400 -0.027 0.000 0.806 1142 E CB 0.052 29.738 29.700 -0.024 0.000 0.750 1142 E HN 0.229 nan 8.360 nan 0.000 0.458 1143 D N -1.036 119.338 120.400 -0.043 0.000 2.348 1143 D HA -0.001 4.639 4.640 0.000 0.000 0.216 1143 D C 1.040 177.309 176.300 -0.053 0.000 0.970 1143 D CA 1.165 55.136 54.000 -0.049 0.000 0.889 1143 D CB 0.377 41.140 40.800 -0.062 0.000 0.912 1143 D HN 0.418 nan 8.370 nan 0.000 0.524 1144 G N -0.728 108.040 108.800 -0.052 0.000 2.148 1144 G HA2 -0.131 3.829 3.960 0.000 0.000 0.203 1144 G HA3 -0.131 3.829 3.960 0.000 0.000 0.203 1144 G C 0.423 175.281 174.900 -0.070 0.000 0.993 1144 G CA -0.009 45.060 45.100 -0.050 0.000 0.661 1144 G HN 0.553 nan 8.290 nan 0.000 0.518 1145 A N 0.311 123.074 122.820 -0.095 0.000 2.477 1145 A HA 0.536 4.856 4.320 0.000 0.000 0.246 1145 A C 1.088 178.611 177.584 -0.101 0.000 1.078 1145 A CA 0.697 52.646 52.037 -0.146 0.000 0.770 1145 A CB 0.305 19.190 19.000 -0.191 0.000 1.011 1145 A HN 0.211 nan 8.150 nan 0.000 0.494 1146 D N -0.030 120.308 120.400 -0.103 0.000 2.347 1146 D HA 0.148 4.788 4.640 0.000 0.000 0.213 1146 D C -0.295 176.078 176.300 0.123 0.000 0.985 1146 D CA 1.520 55.528 54.000 0.014 0.000 0.879 1146 D CB 0.026 40.862 40.800 0.061 0.000 0.919 1146 D HN 0.690 nan 8.370 nan 0.000 0.526 1147 Y N -1.628 118.673 120.300 0.002 0.000 2.732 1147 Y HA 0.390 4.940 4.550 0.000 0.000 0.342 1147 Y C -1.591 174.326 175.900 0.029 0.000 1.203 1147 Y CA -1.716 56.397 58.100 0.021 0.000 1.092 1147 Y CB 0.578 39.063 38.460 0.043 0.000 1.345 1147 Y HN -0.241 nan 8.280 nan 0.000 0.458 1148 V N -0.409 119.672 119.914 0.278 0.000 2.914 1148 V HA 1.049 5.169 4.120 0.000 0.000 0.314 1148 V C -0.077 176.201 176.094 0.307 0.000 1.084 1148 V CA -0.481 61.908 62.300 0.149 0.000 0.963 1148 V CB 1.648 33.487 31.823 0.026 0.000 1.025 1148 V HN 1.595 nan 8.190 nan 0.000 0.432 1149 G N 3.158 112.094 108.800 0.226 0.000 2.468 1149 G HA2 0.640 4.600 3.960 0.000 0.000 0.315 1149 G HA3 0.640 4.600 3.960 0.000 0.000 0.315 1149 G C -0.851 174.056 174.900 0.012 0.000 1.203 1149 G CA -0.660 44.534 45.100 0.156 0.000 0.962 1149 G HN 0.780 nan 8.290 nan 0.000 0.476 1150 L N 2.502 123.721 121.223 -0.006 0.000 2.307 1150 L HA 0.889 5.230 4.340 0.000 0.000 0.284 1150 L C 0.743 177.596 176.870 -0.029 0.000 1.023 1150 L CA -0.472 54.344 54.840 -0.038 0.000 0.810 1150 L CB 1.719 43.760 42.059 -0.030 0.000 1.231 1150 L HN 0.753 nan 8.230 nan 0.000 0.423 1151 G N 3.080 111.891 108.800 0.018 0.000 2.323 1151 G HA2 0.256 4.216 3.960 0.000 0.000 0.291 1151 G HA3 0.256 4.216 3.960 0.000 0.000 0.291 1151 G C -3.304 171.662 174.900 0.110 0.000 1.278 1151 G CA -0.769 44.341 45.100 0.017 0.000 0.860 1151 G HN 0.275 nan 8.290 nan 0.000 0.504 1152 P HA 0.332 nan 4.420 nan 0.000 0.271 1152 P C 0.946 178.201 177.300 -0.075 0.000 1.220 1152 P CA -0.447 62.642 63.100 -0.019 0.000 0.768 1152 P CB 0.755 32.451 31.700 -0.007 0.000 0.848 1153 I N 1.890 122.350 120.570 -0.183 0.000 2.286 1153 I HA -0.072 4.098 4.170 0.000 0.000 0.245 1153 I C 0.824 176.690 176.117 -0.419 0.000 1.104 1153 I CA 1.267 62.320 61.300 -0.412 0.000 1.397 1153 I CB -0.990 36.567 38.000 -0.739 0.000 1.072 1153 I HN 0.357 nan 8.210 nan 0.000 0.417 1154 Y N -0.421 119.884 120.300 0.009 0.000 2.662 1154 Y HA 0.443 4.993 4.550 0.000 0.000 0.335 1154 Y C -2.017 173.885 175.900 0.003 0.000 1.066 1154 Y CA -2.514 55.590 58.100 0.007 0.000 1.116 1154 Y CB 0.317 38.783 38.460 0.010 0.000 1.308 1154 Y HN -0.185 nan 8.280 nan 0.000 0.502 1164 A N 1.267 124.040 122.820 -0.079 0.000 2.276 1164 A HA 0.506 4.826 4.320 0.000 0.000 0.300 1164 A C -0.497 177.074 177.584 -0.020 0.000 1.235 1164 A CA -0.490 51.523 52.037 -0.040 0.000 0.867 1164 A CB 0.513 19.492 19.000 -0.036 0.000 1.137 1164 A HN 0.390 nan 8.150 nan 0.000 0.527 1165 V N 3.428 123.339 119.914 -0.005 0.000 2.617 1165 V HA -0.016 4.104 4.120 0.000 0.000 0.304 1165 V C 1.261 177.357 176.094 0.004 0.000 1.040 1165 V CA 1.302 63.605 62.300 0.005 0.000 1.149 1165 V CB 0.373 32.213 31.823 0.029 0.000 0.914 1165 V HN 1.079 nan 8.190 nan 0.000 0.487 1166 Q N 3.785 123.580 119.800 -0.008 0.000 2.164 1166 Q HA 0.426 4.766 4.340 0.000 0.000 0.226 1166 Q C 0.884 176.869 176.000 -0.024 0.000 0.813 1166 Q CA 0.196 55.995 55.803 -0.008 0.000 0.978 1166 Q CB 0.870 29.609 28.738 0.002 0.000 1.149 1166 Q HN 0.970 nan 8.270 nan 0.000 0.489 1167 G N 1.778 110.549 108.800 -0.048 0.000 2.574 1167 G HA2 -0.391 3.569 3.960 0.000 0.000 0.282 1167 G HA3 -0.391 3.569 3.960 0.000 0.000 0.282 1167 G C 0.635 175.469 174.900 -0.109 0.000 1.257 1167 G CA 0.935 45.994 45.100 -0.068 0.000 0.956 1167 G HN 0.745 nan 8.290 nan 0.000 0.560 1168 V N -1.321 118.556 119.914 -0.062 0.000 3.596 1168 V HA 0.364 4.484 4.120 0.000 0.000 0.289 1168 V C 2.562 178.642 176.094 -0.024 0.000 1.336 1168 V CA 1.571 63.838 62.300 -0.054 0.000 1.137 1168 V CB -0.244 31.563 31.823 -0.028 0.000 0.966 1168 V HN 1.779 nan 8.190 nan 0.000 0.428 1169 S N 1.608 117.300 115.700 -0.015 0.000 2.374 1169 S HA -0.252 4.218 4.470 0.000 0.000 0.227 1169 S C 1.840 176.438 174.600 -0.003 0.000 1.037 1169 S CA 2.015 60.213 58.200 -0.003 0.000 1.024 1169 S CB -0.669 62.532 63.200 0.002 0.000 0.861 1169 S HN 0.580 nan 8.310 nan 0.000 0.456 1170 L N 1.385 122.603 121.223 -0.008 0.000 2.109 1170 L HA 0.279 4.619 4.340 0.000 0.000 0.207 1170 L C 2.175 179.041 176.870 -0.007 0.000 1.086 1170 L CA 1.192 56.029 54.840 -0.005 0.000 0.760 1170 L CB -0.624 41.433 42.059 -0.004 0.000 0.910 1170 L HN 0.376 nan 8.230 nan 0.000 0.437 1171 I N -0.532 120.030 120.570 -0.012 0.000 2.179 1171 I HA -0.287 3.883 4.170 0.000 0.000 0.242 1171 I C 2.356 178.473 176.117 0.001 0.000 1.088 1171 I CA 1.479 62.774 61.300 -0.007 0.000 1.357 1171 I CB -0.381 37.610 38.000 -0.015 0.000 1.051 1171 I HN 0.313 nan 8.210 nan 0.000 0.409 1172 E N 0.947 121.148 120.200 0.002 0.000 2.051 1172 E HA -0.210 4.140 4.350 0.000 0.000 0.192 1172 E C 2.372 178.976 176.600 0.007 0.000 0.991 1172 E CA 1.286 57.691 56.400 0.008 0.000 0.799 1172 E CB -0.218 29.487 29.700 0.009 0.000 0.748 1172 E HN 0.512 nan 8.360 nan 0.000 0.449 1173 A N 0.919 123.742 122.820 0.005 0.000 1.940 1173 A HA -0.159 4.161 4.320 0.000 0.000 0.219 1173 A C 2.480 180.066 177.584 0.004 0.000 1.176 1173 A CA 1.212 53.252 52.037 0.005 0.000 0.631 1173 A CB -0.625 18.377 19.000 0.004 0.000 0.814 1173 A HN 0.122 nan 8.150 nan 0.000 0.446 1174 V N -0.005 119.911 119.914 0.003 0.000 2.358 1174 V HA -0.197 3.923 4.120 0.000 0.000 0.246 1174 V C 2.716 178.814 176.094 0.007 0.000 1.047 1174 V CA 1.958 64.260 62.300 0.004 0.000 1.035 1174 V CB -0.720 31.105 31.823 0.003 0.000 0.658 1174 V HN 0.449 nan 8.190 nan 0.000 0.452 1175 R N -0.027 120.478 120.500 0.010 0.000 2.090 1175 R HA 0.030 4.370 4.340 0.000 0.000 0.228 1175 R C 2.296 178.603 176.300 0.011 0.000 1.110 1175 R CA 0.836 56.943 56.100 0.012 0.000 0.973 1175 R CB -0.679 29.630 30.300 0.016 0.000 0.869 1175 R HN 0.450 nan 8.270 nan 0.000 0.440 1176 R N 1.229 121.735 120.500 0.010 0.000 2.159 1176 R HA -0.142 4.198 4.340 0.000 0.000 0.237 1176 R C 1.338 177.642 176.300 0.008 0.000 1.131 1176 R CA 1.452 57.558 56.100 0.010 0.000 0.982 1176 R CB -0.006 30.299 30.300 0.009 0.000 0.868 1176 R HN 0.445 nan 8.270 nan 0.000 0.453 1177 Q N -1.095 118.709 119.800 0.007 0.000 2.225 1177 Q HA 0.213 4.553 4.340 0.000 0.000 0.259 1177 Q C 0.436 176.439 176.000 0.006 0.000 0.872 1177 Q CA 0.323 56.129 55.803 0.006 0.000 1.042 1177 Q CB 0.937 29.677 28.738 0.004 0.000 1.142 1177 Q HN 0.227 nan 8.270 nan 0.000 0.463 1178 G N 1.279 110.083 108.800 0.007 0.000 2.189 1178 G HA2 -0.294 3.666 3.960 0.000 0.000 0.267 1178 G HA3 -0.294 3.666 3.960 0.000 0.000 0.267 1178 G C 0.140 175.045 174.900 0.008 0.000 0.975 1178 G CA 0.221 45.326 45.100 0.008 0.000 0.644 1178 G HN 0.536 nan 8.290 nan 0.000 0.537 1179 I N 2.180 122.755 120.570 0.007 0.000 2.452 1179 I HA 0.259 4.429 4.170 0.000 0.000 0.287 1179 I C 1.476 177.600 176.117 0.012 0.000 1.079 1179 I CA 0.664 61.969 61.300 0.007 0.000 1.387 1179 I CB 1.244 39.247 38.000 0.005 0.000 1.404 1179 I HN 0.255 nan 8.210 nan 0.000 0.522 1180 S N 6.319 122.027 115.700 0.014 0.000 2.575 1180 S HA 0.258 4.728 4.470 0.000 0.000 0.237 1180 S C 0.415 175.029 174.600 0.024 0.000 0.975 1180 S CA -0.543 57.668 58.200 0.018 0.000 0.960 1180 S CB -0.161 63.049 63.200 0.017 0.000 0.822 1180 S HN 0.582 nan 8.310 nan 0.000 0.472 1181 I N 2.657 123.242 120.570 0.024 0.000 2.872 1181 I HA 0.167 4.337 4.170 0.000 0.000 0.291 1181 I C -2.474 173.675 176.117 0.053 0.000 1.216 1181 I CA -2.005 59.316 61.300 0.035 0.000 1.424 1181 I CB 0.900 38.917 38.000 0.028 0.000 1.351 1181 I HN 0.064 nan 8.210 nan 0.000 0.592 1182 P HA 0.216 nan 4.420 nan 0.000 0.267 1182 P C -1.057 176.314 177.300 0.119 0.000 1.209 1182 P CA 0.432 63.584 63.100 0.087 0.000 0.763 1182 P CB 0.337 32.100 31.700 0.104 0.000 0.816 1183 I N 3.050 123.667 120.570 0.078 0.000 2.509 1183 I HA 0.443 4.614 4.170 0.000 0.000 0.293 1183 I C -0.438 175.710 176.117 0.051 0.000 1.020 1183 I CA -1.021 60.328 61.300 0.082 0.000 1.088 1183 I CB 2.364 40.393 38.000 0.048 0.000 1.267 1183 I HN 0.047 nan 8.210 nan 0.000 0.430 1184 V N 5.246 125.201 119.914 0.068 0.000 2.588 1184 V HA 0.729 4.849 4.120 0.000 0.000 0.304 1184 V C 0.155 176.252 176.094 0.005 0.000 1.042 1184 V CA -0.206 62.109 62.300 0.025 0.000 0.877 1184 V CB 1.832 33.667 31.823 0.019 0.000 0.996 1184 V HN 0.846 nan 8.190 nan 0.000 0.425 1185 G N 5.742 114.529 108.800 -0.022 0.000 2.415 1185 G HA2 0.607 4.567 3.960 0.000 0.000 0.269 1185 G HA3 0.607 4.567 3.960 0.000 0.000 0.269 1185 G C -0.881 173.971 174.900 -0.081 0.000 1.209 1185 G CA -0.312 44.753 45.100 -0.057 0.000 0.835 1185 G HN 0.916 nan 8.290 nan 0.000 0.534 1186 I N 0.386 120.898 120.570 -0.097 0.000 2.769 1186 I HA 0.723 4.893 4.170 0.000 0.000 0.298 1186 I C -0.080 175.987 176.117 -0.085 0.000 1.128 1186 I CA -0.315 60.921 61.300 -0.107 0.000 1.031 1186 I CB 2.240 40.156 38.000 -0.141 0.000 1.235 1186 I HN 1.155 nan 8.210 nan 0.000 0.423 1187 G N 4.128 112.898 108.800 -0.050 0.000 3.353 1187 G HA2 0.334 4.294 3.960 0.000 0.000 0.682 1187 G HA3 0.334 4.294 3.960 0.000 0.000 0.682 1187 G C 0.344 175.296 174.900 0.087 0.000 1.192 1187 G CA -0.351 44.744 45.100 -0.009 0.000 1.111 1187 G HN 1.751 nan 8.290 nan 0.000 0.493 1188 G N 0.607 109.480 108.800 0.122 0.000 2.379 1188 G HA2 -0.204 3.756 3.960 0.000 0.000 0.297 1188 G HA3 -0.204 3.756 3.960 0.000 0.000 0.297 1188 G C 0.562 175.662 174.900 0.333 0.000 1.004 1188 G CA 0.757 45.977 45.100 0.199 0.000 0.921 1188 G HN 1.529 nan 8.290 nan 0.000 0.511 1189 I N 1.415 122.158 120.570 0.288 0.000 2.371 1189 I HA 0.401 4.571 4.170 0.000 0.000 0.290 1189 I C 1.095 177.416 176.117 0.341 0.000 1.028 1189 I CA 0.104 61.620 61.300 0.359 0.000 1.345 1189 I CB 1.091 39.247 38.000 0.260 0.000 1.407 1189 I HN 0.324 nan 8.210 nan 0.000 0.501 1190 T N 2.321 117.036 114.554 0.268 0.000 2.910 1190 T HA 0.512 4.862 4.350 0.000 0.000 0.287 1190 T C 1.084 175.763 174.700 -0.034 0.000 1.050 1190 T CA -0.782 61.425 62.100 0.178 0.000 1.011 1190 T CB 1.693 70.571 68.868 0.018 0.000 1.195 1190 T HN 0.383 nan 8.240 nan 0.000 0.540 1191 I N 0.521 120.835 120.570 -0.426 0.000 2.361 1191 I HA -0.151 4.020 4.170 0.000 0.000 0.251 1191 I C 2.051 178.002 176.117 -0.278 0.000 1.133 1191 I CA 1.342 62.252 61.300 -0.650 0.000 1.413 1191 I CB -0.259 37.349 38.000 -0.653 0.000 1.073 1191 I HN 0.713 nan 8.210 nan 0.000 0.424 1192 D N 1.196 121.484 120.400 -0.185 0.000 2.123 1192 D HA -0.130 4.510 4.640 0.000 0.000 0.200 1192 D C 1.136 177.362 176.300 -0.123 0.000 0.976 1192 D CA 1.312 55.230 54.000 -0.135 0.000 0.831 1192 D CB -0.287 40.440 40.800 -0.121 0.000 0.974 1192 D HN 0.482 nan 8.370 nan 0.000 0.469 1193 N N 0.119 118.747 118.700 -0.120 0.000 2.320 1193 N HA 0.188 4.928 4.740 0.000 0.000 0.237 1193 N C 0.704 176.273 175.510 0.097 0.000 1.129 1193 N CA -0.032 52.952 53.050 -0.109 0.000 0.854 1193 N CB 0.515 38.727 38.487 -0.459 0.000 1.083 1193 N HN -0.056 nan 8.380 nan 0.000 0.504 1194 A N 0.447 123.299 122.820 0.053 0.000 1.887 1194 A HA 0.396 4.716 4.320 0.000 0.000 0.212 1194 A C 2.332 179.893 177.584 -0.038 0.000 1.198 1194 A CA 0.929 53.028 52.037 0.105 0.000 0.628 1194 A CB -1.041 18.065 19.000 0.177 0.000 0.847 1194 A HN 0.370 nan 8.150 nan 0.000 0.449 1195 A N 0.769 123.445 122.820 -0.240 0.000 1.915 1195 A HA -0.175 4.145 4.320 0.000 0.000 0.220 1195 A C 0.195 177.561 177.584 -0.365 0.000 1.198 1195 A CA 2.396 54.057 52.037 -0.627 0.000 0.647 1195 A CB -1.934 16.355 19.000 -1.185 0.000 0.825 1195 A HN 0.442 nan 8.150 nan 0.000 0.456 1196 P HA -0.106 nan 4.420 nan 0.000 0.216 1196 P C 1.605 178.900 177.300 -0.008 0.000 1.150 1196 P CA 1.424 64.498 63.100 -0.043 0.000 0.837 1196 P CB -0.159 31.564 31.700 0.038 0.000 0.786 1197 V N -0.073 119.845 119.914 0.008 0.000 2.287 1197 V HA -0.233 3.887 4.120 0.000 0.000 0.248 1197 V C 2.295 178.390 176.094 0.003 0.000 1.053 1197 V CA 1.638 63.935 62.300 -0.005 0.000 1.027 1197 V CB -1.126 30.697 31.823 0.000 0.000 0.646 1197 V HN 0.063 nan 8.190 nan 0.000 0.447 1198 I N -0.139 120.433 120.570 0.005 0.000 2.394 1198 I HA -0.199 3.971 4.170 0.000 0.000 0.251 1198 I C 2.523 178.678 176.117 0.063 0.000 1.136 1198 I CA 1.452 62.778 61.300 0.043 0.000 1.425 1198 I CB -1.269 36.778 38.000 0.078 0.000 1.079 1198 I HN 0.460 nan 8.210 nan 0.000 0.425 1199 Q N 0.618 120.447 119.800 0.048 0.000 2.230 1199 Q HA -0.045 4.295 4.340 0.000 0.000 0.202 1199 Q C 2.356 178.388 176.000 0.053 0.000 0.963 1199 Q CA 1.415 57.267 55.803 0.080 0.000 0.866 1199 Q CB -0.116 28.669 28.738 0.078 0.000 0.931 1199 Q HN 0.516 nan 8.270 nan 0.000 0.452 1200 A N 0.120 122.959 122.820 0.032 0.000 2.067 1200 A HA 0.088 4.408 4.320 0.000 0.000 0.219 1200 A C 1.649 179.248 177.584 0.026 0.000 1.158 1200 A CA 1.438 53.489 52.037 0.023 0.000 0.661 1200 A CB -0.178 18.826 19.000 0.007 0.000 0.801 1200 A HN 0.495 nan 8.150 nan 0.000 0.452 1201 G N -3.013 105.806 108.800 0.032 0.000 2.273 1201 G HA2 0.266 4.226 3.960 0.000 0.000 0.162 1201 G HA3 0.266 4.226 3.960 0.000 0.000 0.162 1201 G C 0.393 175.311 174.900 0.030 0.000 1.006 1201 G CA 0.102 45.221 45.100 0.033 0.000 0.704 1201 G HN 1.360 nan 8.290 nan 0.000 0.487 1202 A N 0.430 123.265 122.820 0.024 0.000 2.448 1202 A HA 0.503 4.823 4.320 0.000 0.000 0.239 1202 A C 0.970 178.573 177.584 0.031 0.000 1.080 1202 A CA 0.923 52.974 52.037 0.022 0.000 0.779 1202 A CB 0.252 19.259 19.000 0.011 0.000 1.026 1202 A HN 0.214 nan 8.150 nan 0.000 0.499 1203 D N 0.256 120.671 120.400 0.025 0.000 2.349 1203 D HA 0.305 4.945 4.640 0.000 0.000 0.214 1203 D C 0.699 177.011 176.300 0.019 0.000 1.063 1203 D CA 1.318 55.331 54.000 0.023 0.000 0.847 1203 D CB 0.511 41.318 40.800 0.012 0.000 0.933 1203 D HN 0.779 nan 8.370 nan 0.000 0.513 1204 G N 0.295 109.108 108.800 0.021 0.000 2.356 1204 G HA2 0.384 4.344 3.960 0.000 0.000 0.294 1204 G HA3 0.384 4.344 3.960 0.000 0.000 0.294 1204 G C -1.505 173.410 174.900 0.026 0.000 1.423 1204 G CA -0.452 44.664 45.100 0.026 0.000 0.806 1204 G HN 0.048 nan 8.290 nan 0.000 0.527 1205 V N -1.762 118.169 119.914 0.028 0.000 2.823 1205 V HA 0.959 5.079 4.120 0.000 0.000 0.312 1205 V C 0.028 176.095 176.094 -0.044 0.000 1.072 1205 V CA -0.210 62.093 62.300 0.006 0.000 0.937 1205 V CB 1.461 33.321 31.823 0.061 0.000 1.013 1205 V HN 1.792 nan 8.190 nan 0.000 0.430 1206 S N 5.747 121.393 115.700 -0.091 0.000 2.503 1206 S HA 0.933 5.403 4.470 0.000 0.000 0.301 1206 S C -0.530 173.970 174.600 -0.167 0.000 1.087 1206 S CA -0.689 57.406 58.200 -0.176 0.000 1.042 1206 S CB 1.817 64.791 63.200 -0.377 0.000 1.043 1206 S HN 1.793 nan 8.310 nan 0.000 0.489 1207 M N 2.075 121.584 119.600 -0.152 0.000 2.578 1207 M HA 0.581 5.061 4.480 0.000 0.000 0.276 1207 M C -1.647 174.670 176.300 0.029 0.000 1.245 1207 M CA -0.825 54.435 55.300 -0.067 0.000 0.871 1207 M CB 0.124 32.669 32.600 -0.092 0.000 1.722 1207 M HN 0.679 nan 8.290 nan 0.000 0.473 1208 I N -0.001 120.601 120.570 0.052 0.000 4.716 1208 I HA 0.166 4.336 4.170 0.000 0.000 0.240 1208 I C 1.929 178.169 176.117 0.206 0.000 1.006 1208 I CA 0.554 61.905 61.300 0.086 0.000 1.875 1208 I CB -0.494 37.486 38.000 -0.034 0.000 1.537 1208 I HN 0.890 nan 8.210 nan 0.000 0.461 1209 S N 1.084 116.859 115.700 0.125 0.000 2.392 1209 S HA -0.267 4.203 4.470 0.000 0.000 0.232 1209 S C 2.044 176.737 174.600 0.155 0.000 1.041 1209 S CA 1.892 60.168 58.200 0.126 0.000 1.026 1209 S CB -0.387 62.862 63.200 0.082 0.000 0.845 1209 S HN 0.491 nan 8.310 nan 0.000 0.465 1210 A N 0.025 122.957 122.820 0.188 0.000 2.076 1210 A HA 0.008 4.328 4.320 0.000 0.000 0.220 1210 A C 1.967 179.697 177.584 0.244 0.000 1.160 1210 A CA 1.507 53.690 52.037 0.243 0.000 0.653 1210 A CB -0.394 18.853 19.000 0.413 0.000 0.801 1210 A HN 0.668 nan 8.150 nan 0.000 0.455 1211 I N -1.532 119.160 120.570 0.203 0.000 3.673 1211 I HA -0.077 4.093 4.170 0.000 0.000 0.281 1211 I C 2.581 178.748 176.117 0.083 0.000 1.182 1211 I CA 0.928 62.270 61.300 0.070 0.000 1.391 1211 I CB -0.005 37.857 38.000 -0.229 0.000 1.383 1211 I HN 0.373 nan 8.210 nan 0.000 0.456 1212 S N 0.555 116.408 115.700 0.254 0.000 2.399 1212 S HA -0.170 4.300 4.470 0.000 0.000 0.231 1212 S C 1.741 176.430 174.600 0.148 0.000 1.022 1212 S CA 0.986 59.350 58.200 0.273 0.000 0.983 1212 S CB -0.231 63.171 63.200 0.336 0.000 0.803 1212 S HN 0.400 nan 8.310 nan 0.000 0.480 1213 Q N 0.872 120.743 119.800 0.119 0.000 2.384 1213 Q HA 0.437 4.777 4.340 0.000 0.000 0.207 1213 Q C 0.807 176.844 176.000 0.061 0.000 0.904 1213 Q CA 0.485 56.335 55.803 0.079 0.000 0.933 1213 Q CB 0.047 28.827 28.738 0.070 0.000 1.077 1213 Q HN 0.696 nan 8.270 nan 0.000 0.522 1214 A N 2.142 125.001 122.820 0.065 0.000 2.477 1214 A HA 0.011 4.331 4.320 0.000 0.000 0.246 1214 A C 1.269 178.872 177.584 0.032 0.000 1.078 1214 A CA 0.017 52.081 52.037 0.045 0.000 0.770 1214 A CB 0.232 19.260 19.000 0.047 0.000 1.011 1214 A HN 0.355 nan 8.150 nan 0.000 0.494 1215 E N 1.154 121.367 120.200 0.022 0.000 2.153 1215 E HA -0.160 4.190 4.350 0.000 0.000 0.194 1215 E C -0.175 176.433 176.600 0.014 0.000 0.988 1215 E CA 1.277 57.687 56.400 0.017 0.000 0.811 1215 E CB 0.111 29.818 29.700 0.012 0.000 0.746 1215 E HN 0.506 nan 8.360 nan 0.000 0.466 1216 D N 0.551 120.958 120.400 0.011 0.000 2.456 1216 D HA 0.189 4.829 4.640 0.000 0.000 0.287 1216 D C -2.023 174.279 176.300 0.002 0.000 1.186 1216 D CA -2.592 51.412 54.000 0.006 0.000 0.916 1216 D CB 1.284 42.087 40.800 0.004 0.000 1.029 1216 D HN -0.143 nan 8.370 nan 0.000 0.498 1217 P HA -0.178 nan 4.420 nan 0.000 0.217 1217 P C 1.217 178.487 177.300 -0.050 0.000 1.151 1217 P CA 1.019 64.097 63.100 -0.038 0.000 0.849 1217 P CB 0.494 32.167 31.700 -0.044 0.000 0.787 1218 E N -0.820 119.364 120.200 -0.027 0.000 2.047 1218 E HA -0.123 4.227 4.350 0.000 0.000 0.191 1218 E C 1.806 178.406 176.600 0.000 0.000 0.987 1218 E CA 1.270 57.659 56.400 -0.018 0.000 0.799 1218 E CB -0.287 29.409 29.700 -0.007 0.000 0.752 1218 E HN 0.086 nan 8.360 nan 0.000 0.449 1219 S N 0.331 116.033 115.700 0.004 0.000 2.402 1219 S HA -0.073 4.397 4.470 0.000 0.000 0.229 1219 S C 1.896 176.509 174.600 0.021 0.000 1.021 1219 S CA 0.746 58.952 58.200 0.010 0.000 0.974 1219 S CB -0.068 63.134 63.200 0.002 0.000 0.800 1219 S HN 0.455 nan 8.310 nan 0.000 0.484 1220 A N 1.833 124.672 122.820 0.031 0.000 1.858 1220 A HA 0.104 4.425 4.320 0.000 0.000 0.216 1220 A C 2.380 180.082 177.584 0.197 0.000 1.190 1220 A CA 1.689 53.775 52.037 0.081 0.000 0.617 1220 A CB -1.216 17.839 19.000 0.092 0.000 0.827 1220 A HN 0.504 nan 8.150 nan 0.000 0.443 1221 A N -0.285 122.604 122.820 0.115 0.000 1.883 1221 A HA -0.205 4.115 4.320 0.000 0.000 0.217 1221 A C 2.266 179.939 177.584 0.148 0.000 1.186 1221 A CA 1.976 54.082 52.037 0.114 0.000 0.624 1221 A CB -0.576 18.408 19.000 -0.028 0.000 0.822 1221 A HN 0.566 nan 8.150 nan 0.000 0.444 1222 R N -0.068 120.481 120.500 0.082 0.000 2.083 1222 R HA -0.181 4.160 4.340 0.000 0.000 0.237 1222 R C 2.132 178.477 176.300 0.075 0.000 1.137 1222 R CA 2.056 58.196 56.100 0.067 0.000 0.951 1222 R CB -0.262 30.059 30.300 0.036 0.000 0.851 1222 R HN 0.545 nan 8.270 nan 0.000 0.434 1223 K N -0.638 119.793 120.400 0.051 0.000 2.097 1223 K HA -0.140 4.180 4.320 0.000 0.000 0.206 1223 K C 1.981 178.596 176.600 0.025 0.000 1.049 1223 K CA 1.582 57.870 56.287 0.001 0.000 0.933 1223 K CB -0.214 32.241 32.500 -0.075 0.000 0.717 1223 K HN 0.165 nan 8.250 nan 0.000 0.442 1224 F N 1.098 121.058 119.950 0.017 0.000 2.126 1224 F HA -0.229 4.298 4.527 0.000 0.000 0.299 1224 F C 2.680 178.503 175.800 0.038 0.000 1.096 1224 F CA 1.026 59.043 58.000 0.027 0.000 1.255 1224 F CB 0.041 39.055 39.000 0.024 0.000 0.997 1224 F HN -0.062 nan 8.300 nan 0.000 0.479 1225 R N 1.073 121.715 120.500 0.237 0.000 2.073 1225 R HA -0.163 4.178 4.340 0.000 0.000 0.234 1225 R C 2.035 178.406 176.300 0.118 0.000 1.134 1225 R CA 2.093 58.283 56.100 0.149 0.000 0.952 1225 R CB -0.635 29.727 30.300 0.103 0.000 0.850 1225 R HN 0.467 nan 8.270 nan 0.000 0.433 1226 E N -0.641 119.616 120.200 0.096 0.000 2.107 1226 E HA -0.193 4.157 4.350 0.000 0.000 0.191 1226 E C 1.753 178.413 176.600 0.101 0.000 0.982 1226 E CA 1.167 57.613 56.400 0.077 0.000 0.809 1226 E CB -0.294 29.436 29.700 0.050 0.000 0.756 1226 E HN 0.342 nan 8.360 nan 0.000 0.459 1227 E N 1.405 121.671 120.200 0.110 0.000 2.077 1227 E HA -0.175 4.175 4.350 0.000 0.000 0.193 1227 E C 1.997 178.742 176.600 0.242 0.000 0.989 1227 E CA 1.132 57.624 56.400 0.154 0.000 0.800 1227 E CB -0.045 29.696 29.700 0.068 0.000 0.746 1227 E HN 0.195 nan 8.360 nan 0.000 0.452 1228 I N 0.848 121.539 120.570 0.200 0.000 2.233 1228 I HA -0.197 3.973 4.170 0.000 0.000 0.243 1228 I C 2.339 178.562 176.117 0.176 0.000 1.093 1228 I CA 1.345 62.765 61.300 0.200 0.000 1.380 1228 I CB -1.397 36.706 38.000 0.172 0.000 1.067 1228 I HN 0.302 nan 8.210 nan 0.000 0.413 1229 Q N 0.053 119.930 119.800 0.128 0.000 2.197 1229 Q HA -0.190 4.150 4.340 0.000 0.000 0.207 1229 Q C 2.089 178.131 176.000 0.070 0.000 0.984 1229 Q CA 2.060 57.915 55.803 0.087 0.000 0.869 1229 Q CB -0.243 28.534 28.738 0.064 0.000 0.906 1229 Q HN 0.512 nan 8.270 nan 0.000 0.426 1230 T N -0.400 114.203 114.554 0.082 0.000 2.812 1230 T HA -0.113 4.237 4.350 0.000 0.000 0.264 1230 T C 1.165 175.804 174.700 -0.101 0.000 1.042 1230 T CA 1.018 63.109 62.100 -0.014 0.000 1.140 1230 T CB -0.212 68.635 68.868 -0.036 0.000 0.870 1230 T HN 0.310 nan 8.240 nan 0.000 0.445 1231 Y N 1.238 121.557 120.300 0.031 0.000 2.475 1231 Y HA 0.187 4.737 4.550 0.000 0.000 0.289 1231 Y C 2.342 178.260 175.900 0.029 0.000 1.121 1231 Y CA 0.342 58.461 58.100 0.031 0.000 1.257 1231 Y CB -0.038 38.444 38.460 0.038 0.000 1.026 1231 Y HN 0.100 nan 8.280 nan 0.000 0.555 1232 K N -1.058 119.427 120.400 0.142 0.000 2.167 1232 K HA -0.098 4.222 4.320 0.000 0.000 0.203 1232 K C 2.184 178.812 176.600 0.046 0.000 1.052 1232 K CA 1.477 57.818 56.287 0.091 0.000 0.956 1232 K CB -0.206 32.342 32.500 0.079 0.000 0.735 1232 K HN 0.134 nan 8.250 nan 0.000 0.451 1233 T N -0.336 114.231 114.554 0.022 0.000 3.023 1233 T HA -0.022 4.328 4.350 0.000 0.000 0.266 1233 T C 1.617 176.308 174.700 -0.015 0.000 1.093 1233 T CA 1.138 63.239 62.100 0.000 0.000 1.129 1233 T CB -0.050 68.811 68.868 -0.011 0.000 0.899 1233 T HN 0.330 nan 8.240 nan 0.000 0.491 1234 G N 0.103 108.884 108.800 -0.032 0.000 3.042 1234 G HA2 0.546 4.506 3.960 0.000 0.000 0.212 1234 G HA3 0.546 4.506 3.960 0.000 0.000 0.212 1234 G C 0.440 175.339 174.900 -0.001 0.000 1.166 1234 G CA 0.449 45.523 45.100 -0.043 0.000 0.767 1234 G HN 0.865 nan 8.290 nan 0.000 0.546 1235 R N 0.000 120.514 120.500 0.023 0.000 2.786 1235 R HA 0.000 4.340 4.340 0.000 0.000 0.208 1235 R CA 0.000 nan 56.100 nan 0.000 0.921 1235 R CB 0.000 nan 30.300 nan 0.000 0.687 1235 R HN 0.000 nan 8.270 nan 0.000 0.535