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 1pcw_1_A DATA FIRST_RESID 1002 DATA SEQUENCE EKFLVIAGPC AIESEELLLK VGEEIKRLSE KFKEVEFVFK SSFDKANRSS DATA SEQUENCE IHSFRGHGLE YGVKALRKVK EEFGLKITTD IHESWQAEPV AEVADIIQIP DATA SEQUENCE AFLCRQTDLL LAAAKTGRAV NVKKGQFLAP WDTKNVVEKL KFGGAKEIYL DATA SEQUENCE TERGTTFGYN NLVVDFRSLP IMKQWAKVIY DATHSVQLPG GXXXXXXGMR DATA SEQUENCE EFIFPLIRAA VAVGCDGVFM ETHPEPEKAL SDASTQLPLS QLEGIIEAIL DATA SEQUENCE EIREVASKYY ETI 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 1002 E HA 0.000 nan 4.350 nan 0.000 0.291 1002 E C 0.000 176.673 176.600 0.122 0.000 1.382 1002 E CA 0.000 56.455 56.400 0.092 0.000 0.976 1002 E CB 0.000 29.750 29.700 0.083 0.000 0.812 1003 K N 3.704 124.168 120.400 0.107 0.000 2.453 1003 K HA 0.103 4.423 4.320 0.000 0.000 0.280 1003 K C -0.455 176.233 176.600 0.145 0.000 1.045 1003 K CA -0.061 56.300 56.287 0.122 0.000 1.059 1003 K CB 0.165 32.721 32.500 0.094 0.000 0.901 1003 K HN 0.487 nan 8.250 nan 0.000 0.475 1004 F N 5.004 124.956 119.950 0.003 0.000 2.529 1004 F HA 0.106 4.633 4.527 0.000 0.000 0.365 1004 F C -0.181 175.570 175.800 -0.083 0.000 1.102 1004 F CA -0.517 57.468 58.000 -0.024 0.000 1.271 1004 F CB 0.479 39.455 39.000 -0.039 0.000 1.120 1004 F HN 0.406 nan 8.300 nan 0.000 0.579 1005 L N 6.540 127.401 121.223 -0.603 0.000 2.289 1005 L HA 0.518 4.858 4.340 0.000 0.000 0.285 1005 L C -1.150 175.388 176.870 -0.555 0.000 1.049 1005 L CA -0.391 54.172 54.840 -0.462 0.000 0.804 1005 L CB 1.449 43.298 42.059 -0.349 0.000 1.195 1005 L HN 0.379 nan 8.230 nan 0.000 0.428 1006 V N 6.865 126.514 119.914 -0.442 0.000 2.376 1006 V HA 0.419 4.539 4.120 0.000 0.000 0.287 1006 V C -0.085 175.866 176.094 -0.240 0.000 1.015 1006 V CA -0.418 61.660 62.300 -0.369 0.000 0.834 1006 V CB 1.417 32.900 31.823 -0.568 0.000 1.001 1006 V HN 0.544 nan 8.190 nan 0.000 0.428 1007 I N 4.766 125.216 120.570 -0.200 0.000 2.312 1007 I HA 0.787 4.957 4.170 0.000 0.000 0.290 1007 I C 0.326 176.218 176.117 -0.374 0.000 1.008 1007 I CA -0.062 61.106 61.300 -0.220 0.000 1.226 1007 I CB 1.417 39.329 38.000 -0.146 0.000 1.371 1007 I HN 0.683 nan 8.210 nan 0.000 0.468 1008 A N 4.646 127.274 122.820 -0.321 0.000 2.594 1008 A HA 0.995 5.315 4.320 0.000 0.000 0.295 1008 A C -0.455 176.828 177.584 -0.500 0.000 1.071 1008 A CA -0.292 51.515 52.037 -0.384 0.000 0.685 1008 A CB 1.996 20.901 19.000 -0.160 0.000 1.285 1008 A HN 0.901 nan 8.150 nan 0.000 0.405 1009 G N 0.108 108.594 108.800 -0.523 0.000 2.321 1009 G HA2 0.536 4.496 3.960 0.000 0.000 0.298 1009 G HA3 0.536 4.496 3.960 0.000 0.000 0.298 1009 G C -3.566 171.101 174.900 -0.388 0.000 1.385 1009 G CA -0.298 44.394 45.100 -0.680 0.000 0.856 1009 G HN 0.708 nan 8.290 nan 0.000 0.584 1010 P HA 0.203 nan 4.420 nan 0.000 0.271 1010 P C 1.365 178.652 177.300 -0.022 0.000 1.216 1010 P CA -0.002 63.061 63.100 -0.062 0.000 0.776 1010 P CB 1.566 33.265 31.700 -0.002 0.000 0.881 1011 C N 3.409 122.738 119.300 0.047 0.000 2.367 1011 C HA -0.058 4.402 4.460 0.000 0.000 0.276 1011 C C 1.312 176.375 174.990 0.121 0.000 1.195 1011 C CA 1.816 60.887 59.018 0.089 0.000 1.756 1011 C CB -1.354 26.454 27.740 0.115 0.000 2.046 1011 C HN 0.709 nan 8.230 nan 0.000 0.453 1012 A N -0.728 122.197 122.820 0.174 0.000 2.356 1012 A HA 0.707 5.027 4.320 0.000 0.000 0.323 1012 A C -0.365 177.389 177.584 0.284 0.000 1.119 1012 A CA -0.593 51.588 52.037 0.239 0.000 0.790 1012 A CB 0.490 19.708 19.000 0.363 0.000 1.273 1012 A HN 0.436 nan 8.150 nan 0.000 0.452 1013 I N 2.211 122.982 120.570 0.335 0.000 2.268 1013 I HA 0.031 4.201 4.170 0.000 0.000 0.298 1013 I C 0.924 177.340 176.117 0.499 0.000 1.185 1013 I CA 0.287 61.823 61.300 0.393 0.000 1.548 1013 I CB -0.203 38.059 38.000 0.436 0.000 1.492 1013 I HN 0.874 nan 8.210 nan 0.000 0.711 1014 E N 2.551 122.974 120.200 0.373 0.000 2.153 1014 E HA -0.112 4.238 4.350 0.000 0.000 0.194 1014 E C 0.468 177.300 176.600 0.387 0.000 0.988 1014 E CA 0.842 57.413 56.400 0.285 0.000 0.811 1014 E CB 0.204 29.954 29.700 0.082 0.000 0.746 1014 E HN 0.728 nan 8.360 nan 0.000 0.466 1015 S N -1.835 114.076 115.700 0.352 0.000 2.597 1015 S HA 0.093 4.563 4.470 0.000 0.000 0.274 1015 S C 0.153 174.930 174.600 0.295 0.000 1.132 1015 S CA -0.871 57.529 58.200 0.333 0.000 0.835 1015 S CB 1.348 64.654 63.200 0.176 0.000 1.092 1015 S HN 0.086 nan 8.310 nan 0.000 0.457 1016 E N 0.671 121.032 120.200 0.268 0.000 2.204 1016 E HA -0.180 4.170 4.350 0.000 0.000 0.195 1016 E C 1.560 178.210 176.600 0.083 0.000 0.990 1016 E CA 1.433 57.890 56.400 0.096 0.000 0.821 1016 E CB -0.098 29.581 29.700 -0.035 0.000 0.750 1016 E HN 0.742 nan 8.360 nan 0.000 0.477 1017 E N 0.188 120.444 120.200 0.093 0.000 2.051 1017 E HA -0.220 4.131 4.350 0.000 0.000 0.192 1017 E C 2.197 178.834 176.600 0.061 0.000 0.991 1017 E CA 1.063 57.502 56.400 0.064 0.000 0.799 1017 E CB -0.116 29.617 29.700 0.056 0.000 0.748 1017 E HN 0.276 nan 8.360 nan 0.000 0.449 1018 L N 0.668 121.932 121.223 0.069 0.000 2.042 1018 L HA -0.178 4.162 4.340 0.000 0.000 0.210 1018 L C 2.132 179.044 176.870 0.071 0.000 1.076 1018 L CA 1.466 56.324 54.840 0.028 0.000 0.749 1018 L CB -0.557 41.513 42.059 0.018 0.000 0.893 1018 L HN 0.205 nan 8.230 nan 0.000 0.432 1019 L N -0.761 120.547 121.223 0.143 0.000 2.042 1019 L HA -0.213 4.127 4.340 0.000 0.000 0.210 1019 L C 2.448 179.374 176.870 0.093 0.000 1.076 1019 L CA 1.807 56.779 54.840 0.220 0.000 0.749 1019 L CB -0.862 41.312 42.059 0.192 0.000 0.893 1019 L HN 0.271 nan 8.230 nan 0.000 0.432 1020 L N -1.016 120.253 121.223 0.077 0.000 2.141 1020 L HA -0.229 4.112 4.340 0.000 0.000 0.209 1020 L C 2.558 179.486 176.870 0.097 0.000 1.094 1020 L CA 1.143 56.073 54.840 0.150 0.000 0.763 1020 L CB -0.520 41.619 42.059 0.134 0.000 0.908 1020 L HN 0.300 nan 8.230 nan 0.000 0.437 1021 K N 0.218 120.646 120.400 0.046 0.000 2.025 1021 K HA -0.135 4.185 4.320 0.000 0.000 0.207 1021 K C 1.993 178.568 176.600 -0.042 0.000 1.049 1021 K CA 1.291 57.578 56.287 -0.000 0.000 0.933 1021 K CB 0.094 32.588 32.500 -0.011 0.000 0.714 1021 K HN 0.068 nan 8.250 nan 0.000 0.438 1022 V N 0.612 120.531 119.914 0.009 0.000 2.379 1022 V HA -0.127 3.993 4.120 0.000 0.000 0.245 1022 V C 2.408 178.517 176.094 0.024 0.000 1.044 1022 V CA 2.025 64.354 62.300 0.047 0.000 1.036 1022 V CB -0.817 31.096 31.823 0.151 0.000 0.664 1022 V HN 0.596 nan 8.190 nan 0.000 0.453 1023 G N -0.577 108.197 108.800 -0.044 0.000 2.442 1023 G HA2 -0.306 3.654 3.960 0.000 0.000 0.219 1023 G HA3 -0.306 3.654 3.960 0.000 0.000 0.219 1023 G C 1.513 175.796 174.900 -1.030 0.000 1.141 1023 G CA 1.018 45.837 45.100 -0.469 0.000 0.763 1023 G HN 0.583 nan 8.290 nan 0.000 0.554 1024 E N 0.125 119.760 120.200 -0.943 0.000 2.077 1024 E HA -0.183 4.167 4.350 0.000 0.000 0.193 1024 E C 2.294 178.623 176.600 -0.452 0.000 0.989 1024 E CA 1.399 57.306 56.400 -0.822 0.000 0.800 1024 E CB -0.096 29.442 29.700 -0.268 0.000 0.746 1024 E HN 0.440 nan 8.360 nan 0.000 0.452 1025 E N 0.676 120.704 120.200 -0.287 0.000 2.072 1025 E HA -0.129 4.221 4.350 0.000 0.000 0.191 1025 E C 1.916 178.382 176.600 -0.224 0.000 0.985 1025 E CA 1.159 57.444 56.400 -0.191 0.000 0.801 1025 E CB -0.231 29.401 29.700 -0.113 0.000 0.750 1025 E HN 0.392 nan 8.360 nan 0.000 0.452 1026 I N 0.287 120.716 120.570 -0.235 0.000 2.286 1026 I HA -0.229 3.941 4.170 0.000 0.000 0.248 1026 I C 2.262 178.127 176.117 -0.420 0.000 1.115 1026 I CA 1.138 62.273 61.300 -0.275 0.000 1.392 1026 I CB -0.265 37.695 38.000 -0.066 0.000 1.065 1026 I HN 0.083 nan 8.210 nan 0.000 0.418 1027 K N 1.571 121.739 120.400 -0.387 0.000 2.057 1027 K HA -0.200 4.120 4.320 0.000 0.000 0.207 1027 K C 2.206 178.654 176.600 -0.253 0.000 1.049 1027 K CA 1.518 57.625 56.287 -0.301 0.000 0.931 1027 K CB -0.326 31.991 32.500 -0.305 0.000 0.714 1027 K HN 0.082 nan 8.250 nan 0.000 0.440 1028 R N 0.157 120.511 120.500 -0.243 0.000 2.083 1028 R HA -0.094 4.247 4.340 0.000 0.000 0.237 1028 R C 2.197 178.365 176.300 -0.220 0.000 1.137 1028 R CA 1.802 57.791 56.100 -0.184 0.000 0.951 1028 R CB -0.377 29.832 30.300 -0.152 0.000 0.851 1028 R HN 0.255 nan 8.270 nan 0.000 0.434 1029 L N 0.707 121.765 121.223 -0.275 0.000 2.141 1029 L HA -0.136 4.204 4.340 0.000 0.000 0.209 1029 L C 2.644 179.322 176.870 -0.321 0.000 1.094 1029 L CA 1.470 56.162 54.840 -0.246 0.000 0.763 1029 L CB -0.505 41.465 42.059 -0.149 0.000 0.908 1029 L HN 0.379 nan 8.230 nan 0.000 0.437 1030 S N -0.951 114.389 115.700 -0.600 0.000 2.423 1030 S HA -0.137 4.334 4.470 0.000 0.000 0.231 1030 S C 1.745 176.335 174.600 -0.016 0.000 1.014 1030 S CA 0.746 58.761 58.200 -0.309 0.000 0.965 1030 S CB -0.173 62.882 63.200 -0.242 0.000 0.785 1030 S HN 0.376 nan 8.310 nan 0.000 0.495 1031 E N 1.469 121.612 120.200 -0.095 0.000 2.216 1031 E HA 0.041 4.391 4.350 0.000 0.000 0.192 1031 E C 1.909 178.460 176.600 -0.082 0.000 0.988 1031 E CA 0.713 57.079 56.400 -0.056 0.000 0.834 1031 E CB -0.178 29.479 29.700 -0.071 0.000 0.772 1031 E HN 0.737 nan 8.360 nan 0.000 0.479 1032 K N -0.048 120.241 120.400 -0.184 0.000 2.044 1032 K HA 0.013 4.333 4.320 0.000 0.000 0.204 1032 K C 0.341 176.771 176.600 -0.284 0.000 1.045 1032 K CA 0.413 56.497 56.287 -0.339 0.000 0.951 1032 K CB 0.054 32.162 32.500 -0.653 0.000 0.738 1032 K HN -0.057 nan 8.250 nan 0.000 0.443 1033 F N 2.429 122.461 119.950 0.136 0.000 2.626 1033 F HA 0.220 4.747 4.527 0.000 0.000 0.353 1033 F C 0.867 176.803 175.800 0.227 0.000 1.230 1033 F CA -0.420 57.702 58.000 0.204 0.000 1.298 1033 F CB 0.651 39.847 39.000 0.327 0.000 1.670 1033 F HN -0.064 nan 8.300 nan 0.000 0.633 1034 K N 0.947 121.499 120.400 0.252 0.000 2.442 1034 K HA -0.133 4.187 4.320 0.000 0.000 0.198 1034 K C 1.823 178.539 176.600 0.193 0.000 1.042 1034 K CA 0.810 57.217 56.287 0.199 0.000 0.958 1034 K CB 0.054 32.623 32.500 0.115 0.000 0.766 1034 K HN 0.529 nan 8.250 nan 0.000 0.474 1035 E N 0.610 120.934 120.200 0.206 0.000 2.489 1035 E HA -0.009 4.341 4.350 0.000 0.000 0.193 1035 E C 0.098 176.793 176.600 0.158 0.000 1.057 1035 E CA 0.213 56.708 56.400 0.157 0.000 0.866 1035 E CB 0.210 29.989 29.700 0.132 0.000 0.916 1035 E HN -0.099 nan 8.360 nan 0.000 0.500 1036 V N 1.571 121.598 119.914 0.187 0.000 2.547 1036 V HA 0.221 4.341 4.120 0.000 0.000 0.299 1036 V C -0.167 175.954 176.094 0.044 0.000 1.040 1036 V CA -0.823 61.512 62.300 0.058 0.000 0.913 1036 V CB 1.756 33.489 31.823 -0.151 0.000 0.992 1036 V HN 0.166 nan 8.190 nan 0.000 0.449 1037 E N 3.232 123.398 120.200 -0.058 0.000 2.081 1037 E HA 0.402 4.752 4.350 0.000 0.000 0.276 1037 E C -1.496 175.042 176.600 -0.102 0.000 0.950 1037 E CA -0.461 55.946 56.400 0.012 0.000 0.776 1037 E CB 0.659 30.369 29.700 0.017 0.000 1.094 1037 E HN 0.493 nan 8.360 nan 0.000 0.402 1038 F N 3.026 123.011 119.950 0.058 0.000 2.385 1038 F HA 0.345 4.872 4.527 0.000 0.000 0.336 1038 F C -0.030 175.791 175.800 0.035 0.000 1.100 1038 F CA -0.549 57.476 58.000 0.041 0.000 1.116 1038 F CB 1.536 40.576 39.000 0.066 0.000 1.166 1038 F HN 0.147 nan 8.300 nan 0.000 0.511 1039 V N 4.341 124.356 119.914 0.168 0.000 2.525 1039 V HA 0.224 4.344 4.120 0.000 0.000 0.299 1039 V C -0.822 175.348 176.094 0.126 0.000 1.034 1039 V CA -1.030 61.341 62.300 0.118 0.000 0.863 1039 V CB 1.620 33.447 31.823 0.006 0.000 0.999 1039 V HN 0.549 nan 8.190 nan 0.000 0.423 1040 F N 5.888 125.861 119.950 0.038 0.000 2.438 1040 F HA 0.536 5.063 4.527 0.000 0.000 0.356 1040 F C 0.261 176.059 175.800 -0.003 0.000 1.099 1040 F CA 0.241 58.248 58.000 0.012 0.000 1.185 1040 F CB 0.516 39.533 39.000 0.028 0.000 1.115 1040 F HN 0.389 nan 8.300 nan 0.000 0.526 1041 K N 4.681 124.739 120.400 -0.569 0.000 2.316 1041 K HA 0.613 4.933 4.320 0.000 0.000 0.251 1041 K C -1.652 174.701 176.600 -0.412 0.000 0.934 1041 K CA -0.474 55.609 56.287 -0.339 0.000 0.802 1041 K CB 1.852 34.168 32.500 -0.306 0.000 1.171 1041 K HN 0.682 nan 8.250 nan 0.000 0.426 1042 S N 1.207 116.861 115.700 -0.076 0.000 2.579 1042 S HA 0.281 4.751 4.470 0.000 0.000 0.290 1042 S C -1.725 172.943 174.600 0.113 0.000 1.123 1042 S CA -0.542 57.673 58.200 0.025 0.000 0.894 1042 S CB 0.934 64.213 63.200 0.132 0.000 1.095 1042 S HN 0.513 nan 8.310 nan 0.000 0.450 1043 S N 3.625 119.376 115.700 0.086 0.000 2.513 1043 S HA 0.343 4.813 4.470 0.000 0.000 0.276 1043 S C 0.916 175.552 174.600 0.060 0.000 1.254 1043 S CA -0.574 57.629 58.200 0.005 0.000 1.053 1043 S CB 0.222 63.395 63.200 -0.045 0.000 0.958 1043 S HN 0.692 nan 8.310 nan 0.000 0.491 1044 F N 0.558 120.602 119.950 0.156 0.000 2.661 1044 F HA 0.394 4.921 4.527 0.000 0.000 0.298 1044 F C 0.421 176.277 175.800 0.093 0.000 1.137 1044 F CA -0.258 57.838 58.000 0.159 0.000 1.454 1044 F CB -0.073 39.018 39.000 0.152 0.000 1.103 1044 F HN 0.440 nan 8.300 nan 0.000 0.577 1045 D N 0.155 120.345 120.400 -0.350 0.000 2.977 1045 D HA 0.238 4.878 4.640 0.000 0.000 0.220 1045 D C -1.480 174.598 176.300 -0.371 0.000 1.267 1045 D CA -0.654 53.174 54.000 -0.286 0.000 0.884 1045 D CB 1.309 41.993 40.800 -0.193 0.000 1.667 1045 D HN -0.173 nan 8.370 nan 0.000 0.536 1046 K N 2.887 123.104 120.400 -0.305 0.000 2.290 1046 K HA 0.520 4.841 4.320 0.000 0.000 0.250 1046 K C 0.323 176.741 176.600 -0.304 0.000 1.092 1046 K CA -0.396 55.743 56.287 -0.246 0.000 1.006 1046 K CB 0.947 33.370 32.500 -0.128 0.000 1.549 1046 K HN 0.447 nan 8.250 nan 0.000 0.436 1047 A N 2.540 125.060 122.820 -0.501 0.000 2.235 1047 A HA -0.081 4.239 4.320 0.000 0.000 0.208 1047 A C 0.948 178.425 177.584 -0.179 0.000 1.172 1047 A CA 0.616 52.402 52.037 -0.417 0.000 0.786 1047 A CB -0.624 17.935 19.000 -0.735 0.000 0.804 1047 A HN 0.808 nan 8.150 nan 0.000 0.479 1048 N N -1.497 117.140 118.700 -0.105 0.000 2.377 1048 N HA 0.120 4.860 4.740 0.000 0.000 0.259 1048 N C -0.337 175.203 175.510 0.051 0.000 1.332 1048 N CA -0.758 52.311 53.050 0.033 0.000 0.877 1048 N CB 0.495 39.084 38.487 0.169 0.000 1.299 1048 N HN -0.064 nan 8.380 nan 0.000 0.501 1049 R N 0.634 121.131 120.500 -0.004 0.000 2.756 1049 R HA 0.067 4.407 4.340 0.000 0.000 0.264 1049 R C 0.944 177.263 176.300 0.033 0.000 1.026 1049 R CA 0.103 56.213 56.100 0.017 0.000 1.121 1049 R CB 0.456 30.755 30.300 -0.003 0.000 0.999 1049 R HN 0.202 nan 8.270 nan 0.000 0.449 1050 S N 0.301 116.030 115.700 0.048 0.000 2.368 1050 S HA -0.089 4.381 4.470 0.000 0.000 0.224 1050 S C 1.026 175.634 174.600 0.013 0.000 1.029 1050 S CA 1.002 59.226 58.200 0.041 0.000 0.988 1050 S CB 0.057 63.288 63.200 0.051 0.000 0.838 1050 S HN 0.637 nan 8.310 nan 0.000 0.462 1051 S N 0.038 115.747 115.700 0.015 0.000 2.525 1051 S HA 0.396 4.866 4.470 0.000 0.000 0.290 1051 S C 0.663 175.226 174.600 -0.060 0.000 1.152 1051 S CA -0.706 57.491 58.200 -0.006 0.000 1.072 1051 S CB 0.997 64.231 63.200 0.058 0.000 1.027 1051 S HN 0.167 nan 8.310 nan 0.000 0.500 1052 I N 4.060 124.525 120.570 -0.175 0.000 2.756 1052 I HA -0.008 4.162 4.170 0.000 0.000 0.262 1052 I C 1.279 177.250 176.117 -0.244 0.000 1.225 1052 I CA 1.743 62.898 61.300 -0.240 0.000 1.472 1052 I CB -0.318 37.479 38.000 -0.339 0.000 1.094 1052 I HN 0.843 nan 8.210 nan 0.000 0.454 1053 H N -1.330 117.747 119.070 0.012 0.000 2.539 1053 H HA 0.295 4.851 4.556 0.000 0.000 0.267 1053 H C 1.006 176.356 175.328 0.037 0.000 0.982 1053 H CA -0.006 56.055 56.048 0.022 0.000 1.146 1053 H CB 0.084 29.859 29.762 0.022 0.000 1.382 1053 H HN 0.169 nan 8.280 nan 0.000 0.577 1054 S N 0.652 116.420 115.700 0.114 0.000 2.601 1054 S HA 0.079 4.549 4.470 0.000 0.000 0.271 1054 S C -0.230 174.439 174.600 0.114 0.000 1.305 1054 S CA -0.780 57.490 58.200 0.117 0.000 1.022 1054 S CB 0.672 63.924 63.200 0.087 0.000 0.940 1054 S HN 0.230 nan 8.310 nan 0.000 0.525 1055 F N 2.110 122.060 119.950 0.001 0.000 2.572 1055 F HA 0.128 4.655 4.527 0.000 0.000 0.370 1055 F C 1.311 177.084 175.800 -0.045 0.000 1.103 1055 F CA 0.426 58.410 58.000 -0.027 0.000 1.286 1055 F CB 0.418 39.403 39.000 -0.026 0.000 1.105 1055 F HN 0.584 nan 8.300 nan 0.000 0.583 1056 R N 2.854 122.819 120.500 -0.890 0.000 2.167 1056 R HA 0.470 4.810 4.340 0.000 0.000 0.195 1056 R C 0.466 176.182 176.300 -0.973 0.000 1.027 1056 R CA 0.148 55.833 56.100 -0.692 0.000 1.114 1056 R CB 0.382 30.447 30.300 -0.391 0.000 1.075 1056 R HN 0.890 nan 8.270 nan 0.000 0.538 1057 G N -0.773 107.192 108.800 -1.392 0.000 2.356 1057 G HA2 -0.037 3.923 3.960 0.000 0.000 0.288 1057 G HA3 -0.037 3.923 3.960 0.000 0.000 0.288 1057 G C -1.222 173.306 174.900 -0.620 0.000 1.302 1057 G CA -0.851 43.704 45.100 -0.909 0.000 0.887 1057 G HN 0.322 nan 8.290 nan 0.000 0.521 1058 H N 0.057 119.129 119.070 0.003 0.000 2.505 1058 H HA 0.516 5.072 4.556 0.000 0.000 0.286 1058 H C 1.066 176.437 175.328 0.071 0.000 1.072 1058 H CA 0.825 56.849 56.048 -0.041 0.000 1.141 1058 H CB 0.701 30.257 29.762 -0.343 0.000 1.550 1058 H HN 1.683 nan 8.280 nan 0.000 0.547 1059 G N 0.400 109.324 108.800 0.207 0.000 2.663 1059 G HA2 -0.217 3.743 3.960 0.000 0.000 0.686 1059 G HA3 -0.217 3.743 3.960 0.000 0.000 0.686 1059 G C 0.278 175.330 174.900 0.254 0.000 1.246 1059 G CA -0.316 44.924 45.100 0.233 0.000 0.795 1059 G HN 0.207 nan 8.290 nan 0.000 0.627 1060 L N 0.979 122.263 121.223 0.103 0.000 2.012 1060 L HA -0.022 4.318 4.340 0.000 0.000 0.210 1060 L C 2.455 179.245 176.870 -0.133 0.000 1.073 1060 L CA 3.327 57.970 54.840 -0.327 0.000 0.748 1060 L CB -0.941 40.849 42.059 -0.448 0.000 0.891 1060 L HN 1.029 nan 8.230 nan 0.000 0.431 1061 E N -1.028 119.185 120.200 0.022 0.000 2.038 1061 E HA -0.344 4.006 4.350 0.000 0.000 0.195 1061 E C 2.277 178.934 176.600 0.096 0.000 1.000 1061 E CA 2.003 58.433 56.400 0.051 0.000 0.803 1061 E CB -0.566 29.185 29.700 0.085 0.000 0.750 1061 E HN 0.541 nan 8.360 nan 0.000 0.448 1062 Y N 0.548 120.887 120.300 0.064 0.000 2.128 1062 Y HA -0.149 4.401 4.550 0.000 0.000 0.284 1062 Y C 2.136 178.103 175.900 0.113 0.000 1.154 1062 Y CA 2.193 60.349 58.100 0.093 0.000 1.149 1062 Y CB -0.740 37.807 38.460 0.145 0.000 0.976 1062 Y HN 0.159 nan 8.280 nan 0.000 0.505 1063 G N -0.611 108.372 108.800 0.304 0.000 2.421 1063 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 1063 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 1063 G C 1.696 176.662 174.900 0.110 0.000 1.171 1063 G CA 1.460 46.724 45.100 0.274 0.000 0.775 1063 G HN 0.362 nan 8.290 nan 0.000 0.543 1064 V N 0.849 120.775 119.914 0.019 0.000 2.407 1064 V HA -0.153 3.967 4.120 0.000 0.000 0.248 1064 V C 2.669 178.745 176.094 -0.030 0.000 1.055 1064 V CA 2.239 64.532 62.300 -0.012 0.000 1.049 1064 V CB -0.383 31.400 31.823 -0.067 0.000 0.662 1064 V HN 0.446 nan 8.190 nan 0.000 0.455 1065 K N 0.288 120.645 120.400 -0.071 0.000 2.057 1065 K HA -0.167 4.153 4.320 0.000 0.000 0.207 1065 K C 2.188 178.700 176.600 -0.148 0.000 1.049 1065 K CA 1.553 57.773 56.287 -0.112 0.000 0.931 1065 K CB -0.298 32.114 32.500 -0.147 0.000 0.714 1065 K HN 0.427 nan 8.250 nan 0.000 0.440 1066 A N 1.184 123.884 122.820 -0.201 0.000 1.898 1066 A HA -0.092 4.228 4.320 0.000 0.000 0.216 1066 A C 2.098 179.646 177.584 -0.060 0.000 1.181 1066 A CA 1.144 53.080 52.037 -0.168 0.000 0.620 1066 A CB -0.529 18.371 19.000 -0.168 0.000 0.819 1066 A HN 0.307 nan 8.150 nan 0.000 0.442 1067 L N -1.026 120.201 121.223 0.008 0.000 2.093 1067 L HA -0.152 4.189 4.340 0.000 0.000 0.208 1067 L C 2.757 179.618 176.870 -0.016 0.000 1.085 1067 L CA 1.666 56.531 54.840 0.043 0.000 0.755 1067 L CB -0.424 41.709 42.059 0.124 0.000 0.904 1067 L HN 0.474 nan 8.230 nan 0.000 0.435 1068 R N 0.653 121.137 120.500 -0.028 0.000 2.120 1068 R HA -0.231 4.109 4.340 0.000 0.000 0.234 1068 R C 2.301 178.556 176.300 -0.074 0.000 1.123 1068 R CA 1.539 57.615 56.100 -0.041 0.000 0.975 1068 R CB -0.014 30.262 30.300 -0.042 0.000 0.866 1068 R HN 0.036 nan 8.270 nan 0.000 0.446 1069 K N 0.189 120.531 120.400 -0.097 0.000 2.057 1069 K HA -0.060 4.260 4.320 0.000 0.000 0.206 1069 K C 1.776 178.279 176.600 -0.163 0.000 1.050 1069 K CA 1.577 57.786 56.287 -0.130 0.000 0.935 1069 K CB -0.315 32.108 32.500 -0.129 0.000 0.715 1069 K HN 0.079 nan 8.250 nan 0.000 0.439 1070 V N 1.330 121.156 119.914 -0.146 0.000 2.295 1070 V HA -0.248 3.872 4.120 0.000 0.000 0.246 1070 V C 2.473 178.518 176.094 -0.082 0.000 1.049 1070 V CA 2.243 64.455 62.300 -0.147 0.000 1.024 1070 V CB -0.535 31.030 31.823 -0.429 0.000 0.648 1070 V HN 0.465 nan 8.190 nan 0.000 0.447 1071 K N 0.001 120.356 120.400 -0.075 0.000 2.097 1071 K HA -0.250 4.071 4.320 0.000 0.000 0.206 1071 K C 2.190 178.757 176.600 -0.055 0.000 1.049 1071 K CA 2.022 58.294 56.287 -0.026 0.000 0.933 1071 K CB -0.142 32.356 32.500 -0.004 0.000 0.717 1071 K HN 0.554 nan 8.250 nan 0.000 0.442 1072 E N 0.300 120.441 120.200 -0.099 0.000 2.072 1072 E HA -0.205 4.145 4.350 0.000 0.000 0.191 1072 E C 1.854 178.337 176.600 -0.195 0.000 0.985 1072 E CA 1.188 57.516 56.400 -0.120 0.000 0.801 1072 E CB 0.134 29.764 29.700 -0.117 0.000 0.750 1072 E HN 0.388 nan 8.360 nan 0.000 0.452 1073 E N -1.254 118.741 120.200 -0.341 0.000 2.230 1073 E HA -0.099 4.252 4.350 0.000 0.000 0.192 1073 E C 0.783 176.936 176.600 -0.746 0.000 0.987 1073 E CA 0.646 56.674 56.400 -0.619 0.000 0.841 1073 E CB 0.229 29.366 29.700 -0.937 0.000 0.783 1073 E HN 0.212 nan 8.360 nan 0.000 0.481 1074 F N -1.225 118.670 119.950 -0.092 0.000 2.728 1074 F HA 0.366 4.893 4.527 0.000 0.000 0.314 1074 F C 1.230 176.998 175.800 -0.054 0.000 1.094 1074 F CA 0.305 58.256 58.000 -0.081 0.000 1.217 1074 F CB 1.140 40.073 39.000 -0.113 0.000 1.056 1074 F HN 0.052 nan 8.300 nan 0.000 0.577 1075 G N 1.623 110.469 108.800 0.077 0.000 2.221 1075 G HA2 -0.272 3.688 3.960 0.000 0.000 0.265 1075 G HA3 -0.272 3.688 3.960 0.000 0.000 0.265 1075 G C -0.346 174.607 174.900 0.089 0.000 1.041 1075 G CA -0.166 44.971 45.100 0.061 0.000 0.807 1075 G HN 0.129 nan 8.290 nan 0.000 0.502 1076 L N 0.034 121.321 121.223 0.106 0.000 2.325 1076 L HA 0.509 4.849 4.340 0.000 0.000 0.279 1076 L C 1.029 177.968 176.870 0.116 0.000 1.054 1076 L CA -0.669 54.243 54.840 0.120 0.000 0.804 1076 L CB 1.182 43.318 42.059 0.127 0.000 1.200 1076 L HN 0.152 nan 8.230 nan 0.000 0.436 1077 K N 2.697 123.176 120.400 0.132 0.000 2.276 1077 K HA 0.392 4.712 4.320 0.000 0.000 0.259 1077 K C -0.710 175.980 176.600 0.149 0.000 1.001 1077 K CA -0.301 56.056 56.287 0.117 0.000 0.927 1077 K CB 0.757 33.319 32.500 0.103 0.000 0.969 1077 K HN 0.315 nan 8.250 nan 0.000 0.490 1078 I N 0.918 121.565 120.570 0.129 0.000 2.689 1078 I HA 0.257 4.427 4.170 0.000 0.000 0.299 1078 I C 0.008 176.198 176.117 0.121 0.000 1.059 1078 I CA -0.400 60.998 61.300 0.163 0.000 1.055 1078 I CB 1.923 40.011 38.000 0.147 0.000 1.243 1078 I HN 0.576 nan 8.210 nan 0.000 0.425 1079 T N 3.099 117.729 114.554 0.127 0.000 2.933 1079 T HA 0.652 5.002 4.350 0.000 0.000 0.305 1079 T C -0.991 173.771 174.700 0.104 0.000 1.092 1079 T CA -0.217 61.935 62.100 0.087 0.000 1.008 1079 T CB 1.720 70.616 68.868 0.047 0.000 1.102 1079 T HN 0.847 nan 8.240 nan 0.000 0.469 1080 T N 2.235 116.846 114.554 0.094 0.000 2.802 1080 T HA 0.553 4.903 4.350 0.000 0.000 0.311 1080 T C -2.047 172.664 174.700 0.019 0.000 1.405 1080 T CA -0.711 61.446 62.100 0.095 0.000 1.016 1080 T CB 1.474 70.469 68.868 0.211 0.000 1.352 1080 T HN 0.790 nan 8.240 nan 0.000 0.498 1081 D N 2.431 122.774 120.400 -0.096 0.000 2.229 1081 D HA 0.551 5.191 4.640 0.000 0.000 0.249 1081 D C 0.301 176.314 176.300 -0.478 0.000 1.027 1081 D CA -0.679 53.172 54.000 -0.248 0.000 0.923 1081 D CB 0.993 41.636 40.800 -0.263 0.000 1.174 1081 D HN 0.791 nan 8.370 nan 0.000 0.443 1082 I N -2.517 117.760 120.570 -0.488 0.000 2.750 1082 I HA 0.419 4.589 4.170 0.000 0.000 0.308 1082 I C -0.060 175.581 176.117 -0.794 0.000 1.016 1082 I CA -0.873 60.117 61.300 -0.517 0.000 1.098 1082 I CB 2.182 40.056 38.000 -0.210 0.000 1.279 1082 I HN 0.328 nan 8.210 nan 0.000 0.454 1083 H N 1.567 120.585 119.070 -0.087 0.000 3.205 1083 H HA 0.442 4.998 4.556 0.000 0.000 0.252 1083 H C -0.371 174.931 175.328 -0.044 0.000 1.015 1083 H CA 0.011 56.021 56.048 -0.064 0.000 1.192 1083 H CB 1.141 30.871 29.762 -0.053 0.000 1.474 1083 H HN 0.653 nan 8.280 nan 0.000 0.484 1084 E N 0.168 120.336 120.200 -0.053 0.000 2.383 1084 E HA 0.271 4.621 4.350 0.000 0.000 0.275 1084 E C 0.133 176.636 176.600 -0.162 0.000 0.918 1084 E CA -0.402 55.979 56.400 -0.032 0.000 0.764 1084 E CB 2.681 32.460 29.700 0.133 0.000 1.252 1084 E HN -0.140 nan 8.360 nan 0.000 0.449 1085 S N 1.456 117.153 115.700 -0.004 0.000 2.380 1085 S HA -0.180 4.290 4.470 0.000 0.000 0.229 1085 S C 1.567 176.178 174.600 0.017 0.000 1.043 1085 S CA 1.802 60.011 58.200 0.015 0.000 1.038 1085 S CB -0.276 62.976 63.200 0.087 0.000 0.872 1085 S HN 0.739 nan 8.310 nan 0.000 0.456 1086 W N 1.904 123.232 121.300 0.047 0.000 2.421 1086 W HA -0.094 4.566 4.660 0.000 0.000 0.270 1086 W C 1.145 177.686 176.519 0.037 0.000 1.233 1086 W CA 0.774 58.141 57.345 0.038 0.000 1.226 1086 W CB -0.818 28.663 29.460 0.035 0.000 1.121 1086 W HN 0.414 nan 8.180 nan 0.000 0.579 1087 Q N 0.857 120.213 119.800 -0.739 0.000 2.378 1087 Q HA 0.034 4.374 4.340 0.000 0.000 0.205 1087 Q C 2.679 178.524 176.000 -0.258 0.000 0.954 1087 Q CA 1.149 56.529 55.803 -0.705 0.000 0.901 1087 Q CB -0.262 27.987 28.738 -0.815 0.000 0.981 1087 Q HN 0.309 nan 8.270 nan 0.000 0.483 1088 A N 1.756 124.486 122.820 -0.149 0.000 1.883 1088 A HA -0.289 4.031 4.320 0.000 0.000 0.217 1088 A C 1.971 179.540 177.584 -0.025 0.000 1.186 1088 A CA 1.735 53.734 52.037 -0.063 0.000 0.624 1088 A CB -0.494 18.489 19.000 -0.029 0.000 0.822 1088 A HN 0.420 nan 8.150 nan 0.000 0.444 1089 E N -0.426 119.777 120.200 0.005 0.000 2.023 1089 E HA -0.160 4.190 4.350 0.000 0.000 0.196 1089 E C -0.472 176.136 176.600 0.014 0.000 1.003 1089 E CA 1.503 57.918 56.400 0.025 0.000 0.809 1089 E CB -0.603 29.131 29.700 0.057 0.000 0.755 1089 E HN 0.498 nan 8.360 nan 0.000 0.449 1090 P HA -0.114 nan 4.420 nan 0.000 0.217 1090 P C 1.637 178.912 177.300 -0.040 0.000 1.150 1090 P CA 1.018 64.115 63.100 -0.004 0.000 0.832 1090 P CB -0.001 31.707 31.700 0.014 0.000 0.787 1091 V N 0.982 120.855 119.914 -0.068 0.000 2.427 1091 V HA -0.175 3.945 4.120 0.000 0.000 0.248 1091 V C 2.801 178.895 176.094 0.000 0.000 1.051 1091 V CA 1.972 64.245 62.300 -0.044 0.000 1.048 1091 V CB -1.662 30.151 31.823 -0.017 0.000 0.666 1091 V HN 0.101 nan 8.190 nan 0.000 0.456 1092 A N -0.681 122.140 122.820 0.002 0.000 2.125 1092 A HA -0.221 4.099 4.320 0.000 0.000 0.219 1092 A C 2.103 179.697 177.584 0.017 0.000 1.156 1092 A CA 1.508 53.554 52.037 0.016 0.000 0.671 1092 A CB -0.461 18.548 19.000 0.016 0.000 0.794 1092 A HN 0.634 nan 8.150 nan 0.000 0.459 1093 E N -1.265 118.941 120.200 0.010 0.000 2.268 1093 E HA -0.063 4.287 4.350 0.000 0.000 0.195 1093 E C 1.597 178.204 176.600 0.013 0.000 0.995 1093 E CA 1.157 57.563 56.400 0.010 0.000 0.836 1093 E CB 0.081 29.783 29.700 0.004 0.000 0.763 1093 E HN 0.448 nan 8.360 nan 0.000 0.491 1094 V N -0.621 119.304 119.914 0.019 0.000 3.371 1094 V HA 0.329 4.449 4.120 0.000 0.000 0.246 1094 V C 0.042 176.165 176.094 0.047 0.000 1.303 1094 V CA 0.382 62.699 62.300 0.028 0.000 1.156 1094 V CB 0.855 32.693 31.823 0.026 0.000 0.929 1094 V HN 0.095 nan 8.190 nan 0.000 0.459 1095 A N 0.708 123.560 122.820 0.054 0.000 2.409 1095 A HA 0.269 4.589 4.320 0.000 0.000 0.267 1095 A C 0.803 178.422 177.584 0.058 0.000 1.127 1095 A CA 0.339 52.416 52.037 0.067 0.000 0.795 1095 A CB -0.031 19.012 19.000 0.072 0.000 1.061 1095 A HN 0.545 nan 8.150 nan 0.000 0.502 1096 D N 1.520 121.959 120.400 0.064 0.000 2.213 1096 D HA 0.066 4.707 4.640 0.000 0.000 0.205 1096 D C 0.154 176.492 176.300 0.064 0.000 0.961 1096 D CA 1.367 55.404 54.000 0.062 0.000 0.853 1096 D CB 0.260 41.099 40.800 0.066 0.000 0.967 1096 D HN 0.574 nan 8.370 nan 0.000 0.496 1097 I N 1.585 122.188 120.570 0.055 0.000 2.447 1097 I HA 0.281 4.451 4.170 0.000 0.000 0.287 1097 I C -0.434 175.707 176.117 0.041 0.000 1.023 1097 I CA -0.620 60.709 61.300 0.049 0.000 1.083 1097 I CB 2.674 40.673 38.000 -0.001 0.000 1.245 1097 I HN -0.308 nan 8.210 nan 0.000 0.434 1098 I N 5.638 126.231 120.570 0.039 0.000 2.315 1098 I HA 0.232 4.402 4.170 0.000 0.000 0.291 1098 I C 0.115 176.229 176.117 -0.004 0.000 1.006 1098 I CA -0.293 61.017 61.300 0.018 0.000 1.265 1098 I CB 1.348 39.355 38.000 0.011 0.000 1.387 1098 I HN 0.604 nan 8.210 nan 0.000 0.475 1099 Q N 6.483 126.264 119.800 -0.031 0.000 2.241 1099 Q HA 0.412 4.752 4.340 0.000 0.000 0.254 1099 Q C -1.137 174.795 176.000 -0.114 0.000 0.917 1099 Q CA -0.721 55.042 55.803 -0.067 0.000 0.919 1099 Q CB 1.404 30.104 28.738 -0.064 0.000 1.237 1099 Q HN 0.477 nan 8.270 nan 0.000 0.434 1100 I N 6.485 126.989 120.570 -0.109 0.000 2.330 1100 I HA 0.345 4.515 4.170 0.000 0.000 0.289 1100 I C -2.183 173.848 176.117 -0.142 0.000 1.001 1100 I CA -2.679 58.553 61.300 -0.113 0.000 1.193 1100 I CB 0.833 38.792 38.000 -0.068 0.000 1.345 1100 I HN 0.537 nan 8.210 nan 0.000 0.461 1101 P HA 0.059 nan 4.420 nan 0.000 0.267 1101 P C 0.663 177.866 177.300 -0.161 0.000 1.200 1101 P CA 0.090 63.089 63.100 -0.168 0.000 0.772 1101 P CB 0.878 32.530 31.700 -0.080 0.000 0.855 1102 A N 2.431 125.080 122.820 -0.286 0.000 1.892 1102 A HA -0.226 4.094 4.320 0.000 0.000 0.218 1102 A C 1.673 179.235 177.584 -0.037 0.000 1.188 1102 A CA 1.806 53.677 52.037 -0.276 0.000 0.631 1102 A CB -1.634 17.104 19.000 -0.436 0.000 0.822 1102 A HN 0.509 nan 8.150 nan 0.000 0.447 1103 F N -0.325 119.639 119.950 0.024 0.000 2.365 1103 F HA 0.033 4.560 4.527 0.000 0.000 0.300 1103 F C 1.569 177.480 175.800 0.185 0.000 1.090 1103 F CA 0.410 58.522 58.000 0.186 0.000 1.408 1103 F CB -0.523 38.545 39.000 0.113 0.000 1.060 1103 F HN 0.100 nan 8.300 nan 0.000 0.534 1104 L N -0.409 120.968 121.223 0.257 0.000 2.700 1104 L HA 0.099 4.439 4.340 0.000 0.000 0.234 1104 L C 1.844 178.780 176.870 0.111 0.000 1.156 1104 L CA -0.087 54.850 54.840 0.162 0.000 0.946 1104 L CB -0.717 41.402 42.059 0.100 0.000 1.216 1104 L HN 0.232 nan 8.230 nan 0.000 0.493 1105 C N -1.422 117.950 119.300 0.121 0.000 2.449 1105 C HA 0.033 4.493 4.460 0.000 0.000 0.283 1105 C C 2.190 177.228 174.990 0.080 0.000 1.453 1105 C CA -0.105 58.946 59.018 0.055 0.000 1.779 1105 C CB -0.782 26.946 27.740 -0.020 0.000 1.779 1105 C HN 0.451 nan 8.230 nan 0.000 0.546 1106 R N -0.018 120.563 120.500 0.135 0.000 2.397 1106 R HA 0.173 4.513 4.340 0.000 0.000 0.241 1106 R C 0.148 176.474 176.300 0.043 0.000 0.914 1106 R CA 0.133 56.286 56.100 0.089 0.000 1.071 1106 R CB -0.160 30.210 30.300 0.117 0.000 1.116 1106 R HN 0.584 nan 8.270 nan 0.000 0.524 1107 Q N 1.337 121.166 119.800 0.047 0.000 2.381 1107 Q HA 0.089 4.429 4.340 0.000 0.000 0.243 1107 Q C 0.790 176.800 176.000 0.016 0.000 1.154 1107 Q CA 0.229 56.049 55.803 0.029 0.000 0.899 1107 Q CB 0.774 29.536 28.738 0.039 0.000 1.396 1107 Q HN 0.034 nan 8.270 nan 0.000 0.485 1108 T N 1.577 116.133 114.554 0.003 0.000 2.624 1108 T HA -0.188 4.162 4.350 0.000 0.000 0.268 1108 T C 0.910 175.617 174.700 0.011 0.000 1.041 1108 T CA 1.787 63.883 62.100 -0.007 0.000 1.159 1108 T CB 0.077 68.927 68.868 -0.030 0.000 0.863 1108 T HN 0.484 nan 8.240 nan 0.000 0.434 1109 D N 0.555 120.967 120.400 0.020 0.000 2.178 1109 D HA -0.016 4.624 4.640 0.000 0.000 0.201 1109 D C 2.008 178.328 176.300 0.033 0.000 0.980 1109 D CA 0.469 54.489 54.000 0.034 0.000 0.842 1109 D CB -0.363 40.462 40.800 0.042 0.000 0.948 1109 D HN 0.201 nan 8.370 nan 0.000 0.472 1110 L N 0.471 121.709 121.223 0.024 0.000 2.072 1110 L HA -0.055 4.286 4.340 0.000 0.000 0.205 1110 L C 2.205 179.078 176.870 0.006 0.000 1.079 1110 L CA 1.192 56.037 54.840 0.009 0.000 0.752 1110 L CB -0.410 41.650 42.059 0.002 0.000 0.906 1110 L HN -0.023 nan 8.230 nan 0.000 0.436 1111 L N -1.523 119.707 121.223 0.012 0.000 2.046 1111 L HA -0.235 4.105 4.340 0.000 0.000 0.208 1111 L C 2.414 179.305 176.870 0.034 0.000 1.077 1111 L CA 0.738 55.588 54.840 0.017 0.000 0.747 1111 L CB -0.648 41.420 42.059 0.015 0.000 0.896 1111 L HN 0.271 nan 8.230 nan 0.000 0.432 1112 L N -0.111 121.140 121.223 0.047 0.000 2.046 1112 L HA -0.140 4.200 4.340 0.000 0.000 0.208 1112 L C 2.770 179.672 176.870 0.054 0.000 1.077 1112 L CA 1.991 56.873 54.840 0.071 0.000 0.747 1112 L CB -1.312 40.801 42.059 0.089 0.000 0.896 1112 L HN 0.173 nan 8.230 nan 0.000 0.432 1113 A N -0.810 122.034 122.820 0.040 0.000 1.902 1113 A HA -0.157 4.164 4.320 0.000 0.000 0.217 1113 A C 2.484 180.080 177.584 0.021 0.000 1.181 1113 A CA 1.862 53.918 52.037 0.032 0.000 0.623 1113 A CB -0.843 18.170 19.000 0.022 0.000 0.818 1113 A HN 0.400 nan 8.150 nan 0.000 0.443 1114 A N -0.202 122.626 122.820 0.013 0.000 1.873 1114 A HA 0.205 4.526 4.320 0.000 0.000 0.215 1114 A C 2.522 180.120 177.584 0.024 0.000 1.186 1114 A CA 2.000 54.044 52.037 0.011 0.000 0.616 1114 A CB -1.073 17.929 19.000 0.003 0.000 0.823 1114 A HN 1.080 nan 8.150 nan 0.000 0.442 1115 A N 0.984 123.824 122.820 0.033 0.000 1.940 1115 A HA -0.193 4.127 4.320 0.000 0.000 0.219 1115 A C 2.046 179.648 177.584 0.031 0.000 1.176 1115 A CA 1.950 54.010 52.037 0.038 0.000 0.631 1115 A CB -0.558 18.473 19.000 0.052 0.000 0.814 1115 A HN 0.718 nan 8.150 nan 0.000 0.446 1116 K N 0.068 120.487 120.400 0.031 0.000 2.504 1116 K HA -0.059 4.261 4.320 0.000 0.000 0.195 1116 K C 1.390 178.002 176.600 0.021 0.000 1.036 1116 K CA 1.502 57.803 56.287 0.023 0.000 0.984 1116 K CB -0.654 31.862 32.500 0.026 0.000 0.788 1116 K HN 0.466 nan 8.250 nan 0.000 0.488 1117 T N -2.939 111.628 114.554 0.023 0.000 3.055 1117 T HA 0.128 4.479 4.350 0.000 0.000 0.265 1117 T C 1.637 176.350 174.700 0.022 0.000 1.111 1117 T CA 0.647 62.760 62.100 0.022 0.000 1.118 1117 T CB -0.229 68.652 68.868 0.022 0.000 0.909 1117 T HN 0.490 nan 8.240 nan 0.000 0.501 1118 G N 1.351 110.165 108.800 0.023 0.000 2.176 1118 G HA2 -0.219 3.741 3.960 0.000 0.000 0.253 1118 G HA3 -0.219 3.741 3.960 0.000 0.000 0.253 1118 G C 0.255 175.174 174.900 0.032 0.000 0.979 1118 G CA -0.128 44.986 45.100 0.023 0.000 0.641 1118 G HN 0.615 nan 8.290 nan 0.000 0.530 1119 R N 0.568 121.089 120.500 0.036 0.000 2.543 1119 R HA 0.748 5.088 4.340 0.000 0.000 0.268 1119 R C 0.839 177.176 176.300 0.062 0.000 1.067 1119 R CA 0.150 56.279 56.100 0.048 0.000 1.142 1119 R CB 0.504 30.831 30.300 0.045 0.000 1.110 1119 R HN 0.649 nan 8.270 nan 0.000 0.549 1120 A N 0.996 123.869 122.820 0.088 0.000 2.425 1120 A HA 0.389 4.709 4.320 0.000 0.000 0.242 1120 A C -0.280 177.380 177.584 0.127 0.000 1.077 1120 A CA -0.280 51.837 52.037 0.132 0.000 0.781 1120 A CB 0.518 19.656 19.000 0.230 0.000 1.020 1120 A HN 0.346 nan 8.150 nan 0.000 0.494 1121 V N 2.195 122.197 119.914 0.148 0.000 2.588 1121 V HA 0.386 4.506 4.120 0.000 0.000 0.304 1121 V C -0.559 175.636 176.094 0.168 0.000 1.042 1121 V CA -0.800 61.568 62.300 0.113 0.000 0.877 1121 V CB 1.826 33.688 31.823 0.065 0.000 0.996 1121 V HN 0.940 nan 8.190 nan 0.000 0.425 1122 N N 3.704 122.466 118.700 0.104 0.000 2.443 1122 N HA 0.495 5.235 4.740 0.000 0.000 0.269 1122 N C -1.192 174.315 175.510 -0.005 0.000 0.985 1122 N CA -0.283 52.820 53.050 0.088 0.000 0.921 1122 N CB 1.879 40.362 38.487 -0.006 0.000 1.195 1122 N HN 0.375 nan 8.380 nan 0.000 0.492 1123 V N 4.158 124.070 119.914 -0.003 0.000 2.370 1123 V HA 0.357 4.477 4.120 0.000 0.000 0.279 1123 V C 0.252 176.278 176.094 -0.113 0.000 1.029 1123 V CA -0.833 61.433 62.300 -0.057 0.000 0.870 1123 V CB 1.043 32.848 31.823 -0.031 0.000 0.984 1123 V HN 0.477 nan 8.190 nan 0.000 0.451 1124 K N 3.912 124.202 120.400 -0.182 0.000 2.339 1124 K HA 0.197 4.517 4.320 0.000 0.000 0.286 1124 K C 0.065 176.527 176.600 -0.230 0.000 1.050 1124 K CA -0.244 55.889 56.287 -0.256 0.000 0.956 1124 K CB 0.806 33.097 32.500 -0.348 0.000 0.990 1124 K HN 0.632 nan 8.250 nan 0.000 0.475 1125 K N 1.656 121.921 120.400 -0.226 0.000 2.383 1125 K HA 0.097 4.418 4.320 0.000 0.000 0.286 1125 K C 0.297 176.683 176.600 -0.356 0.000 1.051 1125 K CA -0.134 56.007 56.287 -0.244 0.000 0.974 1125 K CB 0.439 32.819 32.500 -0.200 0.000 0.968 1125 K HN 0.697 nan 8.250 nan 0.000 0.475 1126 G N 3.142 111.634 108.800 -0.513 0.000 2.484 1126 G HA2 -0.087 3.874 3.960 0.000 0.000 0.235 1126 G HA3 -0.087 3.874 3.960 0.000 0.000 0.235 1126 G C 0.189 174.631 174.900 -0.762 0.000 1.282 1126 G CA -0.408 44.164 45.100 -0.880 0.000 0.857 1126 G HN 0.817 nan 8.290 nan 0.000 0.571 1127 Q N 0.637 120.149 119.800 -0.479 0.000 2.439 1127 Q HA -0.059 4.281 4.340 0.000 0.000 0.211 1127 Q C 1.691 177.620 176.000 -0.118 0.000 0.978 1127 Q CA 1.463 57.153 55.803 -0.188 0.000 0.897 1127 Q CB -0.192 28.569 28.738 0.039 0.000 0.956 1127 Q HN 0.840 nan 8.270 nan 0.000 0.483 1128 F N -2.830 117.132 119.950 0.021 0.000 2.731 1128 F HA 0.321 4.848 4.527 -0.000 0.000 0.298 1128 F C 0.351 176.128 175.800 -0.038 0.000 1.106 1128 F CA -0.850 57.150 58.000 -0.000 0.000 1.329 1128 F CB 0.122 39.129 39.000 0.011 0.000 1.100 1128 F HN -0.103 nan 8.300 nan 0.000 0.592 1129 L N 2.219 123.273 121.223 -0.283 0.000 2.292 1129 L HA 0.695 5.035 4.340 0.000 0.000 0.284 1129 L C 0.262 176.987 176.870 -0.242 0.000 1.065 1129 L CA -1.151 53.585 54.840 -0.173 0.000 0.806 1129 L CB 0.782 42.668 42.059 -0.289 0.000 1.175 1129 L HN 0.211 nan 8.230 nan 0.000 0.431 1130 A N 6.447 129.088 122.820 -0.297 0.000 2.351 1130 A HA 0.512 4.832 4.320 0.000 0.000 0.257 1130 A C -1.753 175.419 177.584 -0.686 0.000 1.087 1130 A CA -1.012 50.637 52.037 -0.646 0.000 0.798 1130 A CB -0.181 18.250 19.000 -0.949 0.000 1.033 1130 A HN 0.767 nan 8.150 nan 0.000 0.488 1131 P HA -0.187 nan 4.420 nan 0.000 0.215 1131 P C 1.005 178.301 177.300 -0.007 0.000 1.157 1131 P CA 2.150 65.061 63.100 -0.314 0.000 0.874 1131 P CB -0.161 31.398 31.700 -0.236 0.000 0.790 1132 W N -0.443 120.996 121.300 0.232 0.000 2.525 1132 W HA 0.014 4.674 4.660 0.001 0.000 0.259 1132 W C 0.788 177.366 176.519 0.099 0.000 1.253 1132 W CA 0.615 58.154 57.345 0.323 0.000 1.262 1132 W CB -1.776 27.817 29.460 0.221 0.000 1.122 1132 W HN -0.103 nan 8.180 nan 0.000 0.607 1133 D N 0.822 121.226 120.400 0.007 0.000 2.336 1133 D HA -0.059 4.581 4.640 0.000 0.000 0.229 1133 D C 1.846 178.084 176.300 -0.103 0.000 1.061 1133 D CA 1.519 55.506 54.000 -0.020 0.000 0.875 1133 D CB -0.141 40.648 40.800 -0.019 0.000 0.904 1133 D HN 0.372 nan 8.370 nan 0.000 0.525 1134 T N -2.301 112.206 114.554 -0.078 0.000 3.088 1134 T HA -0.013 4.337 4.350 0.000 0.000 0.259 1134 T C 1.736 176.177 174.700 -0.432 0.000 1.122 1134 T CA 0.205 62.252 62.100 -0.089 0.000 1.095 1134 T CB 0.340 69.308 68.868 0.167 0.000 0.930 1134 T HN 0.026 nan 8.240 nan 0.000 0.508 1135 K N 1.450 121.278 120.400 -0.954 0.000 2.063 1135 K HA -0.156 4.164 4.320 0.000 0.000 0.208 1135 K C 1.867 178.097 176.600 -0.617 0.000 1.048 1135 K CA 1.558 56.969 56.287 -1.460 0.000 0.928 1135 K CB -0.194 31.364 32.500 -1.570 0.000 0.713 1135 K HN 0.194 nan 8.250 nan 0.000 0.442 1136 N N 0.303 118.777 118.700 -0.377 0.000 2.309 1136 N HA -0.099 4.641 4.740 0.000 0.000 0.182 1136 N C 1.647 177.062 175.510 -0.159 0.000 1.018 1136 N CA 0.777 53.698 53.050 -0.214 0.000 0.876 1136 N CB -0.049 38.351 38.487 -0.144 0.000 0.972 1136 N HN 0.017 nan 8.380 nan 0.000 0.434 1137 V N 0.249 120.070 119.914 -0.155 0.000 2.307 1137 V HA -0.141 3.979 4.120 0.000 0.000 0.245 1137 V C 2.326 178.379 176.094 -0.068 0.000 1.045 1137 V CA 1.097 63.344 62.300 -0.087 0.000 1.024 1137 V CB -0.462 31.325 31.823 -0.061 0.000 0.651 1137 V HN 0.053 nan 8.190 nan 0.000 0.449 1138 V N -0.043 119.812 119.914 -0.099 0.000 2.407 1138 V HA -0.275 3.845 4.120 0.000 0.000 0.248 1138 V C 2.450 178.527 176.094 -0.028 0.000 1.055 1138 V CA 2.231 64.508 62.300 -0.039 0.000 1.049 1138 V CB -0.580 31.234 31.823 -0.015 0.000 0.662 1138 V HN 0.656 nan 8.190 nan 0.000 0.455 1139 E N 0.292 120.449 120.200 -0.073 0.000 2.085 1139 E HA -0.263 4.087 4.350 0.000 0.000 0.194 1139 E C 2.283 178.898 176.600 0.024 0.000 0.994 1139 E CA 1.390 57.774 56.400 -0.026 0.000 0.801 1139 E CB -0.023 29.635 29.700 -0.071 0.000 0.743 1139 E HN 0.574 nan 8.360 nan 0.000 0.453 1140 K N 0.156 120.545 120.400 -0.020 0.000 2.057 1140 K HA -0.137 4.183 4.320 0.000 0.000 0.207 1140 K C 2.319 178.975 176.600 0.093 0.000 1.049 1140 K CA 1.197 57.482 56.287 -0.004 0.000 0.931 1140 K CB -0.130 32.344 32.500 -0.044 0.000 0.714 1140 K HN 0.210 nan 8.250 nan 0.000 0.440 1141 L N 1.086 122.345 121.223 0.060 0.000 2.017 1141 L HA -0.203 4.137 4.340 0.000 0.000 0.208 1141 L C 2.354 179.276 176.870 0.087 0.000 1.073 1141 L CA 1.401 56.283 54.840 0.070 0.000 0.745 1141 L CB -0.345 41.739 42.059 0.042 0.000 0.894 1141 L HN 0.141 nan 8.230 nan 0.000 0.432 1142 K N -0.496 119.954 120.400 0.083 0.000 2.057 1142 K HA -0.217 4.103 4.320 0.000 0.000 0.207 1142 K C 2.087 178.748 176.600 0.101 0.000 1.049 1142 K CA 1.598 57.928 56.287 0.073 0.000 0.931 1142 K CB -0.314 32.224 32.500 0.063 0.000 0.714 1142 K HN 0.113 nan 8.250 nan 0.000 0.440 1143 F N 1.259 121.204 119.950 -0.008 0.000 2.126 1143 F HA -0.141 4.386 4.527 -0.000 0.000 0.299 1143 F C 1.898 177.697 175.800 -0.002 0.000 1.096 1143 F CA 1.754 59.750 58.000 -0.006 0.000 1.255 1143 F CB -0.345 38.649 39.000 -0.010 0.000 0.997 1143 F HN -0.006 nan 8.300 nan 0.000 0.479 1144 G N -1.196 107.748 108.800 0.240 0.000 2.848 1144 G HA2 0.271 4.231 3.960 0.000 0.000 0.208 1144 G HA3 0.271 4.231 3.960 0.000 0.000 0.208 1144 G C 1.254 176.171 174.900 0.027 0.000 1.152 1144 G CA 0.375 45.553 45.100 0.130 0.000 0.789 1144 G HN 1.005 nan 8.290 nan 0.000 0.531 1145 G N -1.578 107.223 108.800 0.001 0.000 2.176 1145 G HA2 0.128 4.088 3.960 0.000 0.000 0.232 1145 G HA3 0.128 4.088 3.960 0.000 0.000 0.232 1145 G C 0.477 175.382 174.900 0.009 0.000 0.986 1145 G CA 0.100 45.193 45.100 -0.011 0.000 0.643 1145 G HN 1.303 nan 8.290 nan 0.000 0.522 1146 A N -0.071 122.764 122.820 0.024 0.000 2.450 1146 A HA 0.706 5.026 4.320 0.000 0.000 0.255 1146 A C 1.048 178.640 177.584 0.014 0.000 1.096 1146 A CA 1.016 53.068 52.037 0.025 0.000 0.778 1146 A CB 0.399 19.419 19.000 0.034 0.000 1.031 1146 A HN 0.392 nan 8.150 nan 0.000 0.494 1147 K N 0.539 120.944 120.400 0.009 0.000 2.391 1147 K HA 0.116 4.436 4.320 0.000 0.000 0.197 1147 K C 0.202 176.789 176.600 -0.021 0.000 1.087 1147 K CA 0.398 56.684 56.287 -0.002 0.000 1.012 1147 K CB 0.693 33.194 32.500 0.002 0.000 0.925 1147 K HN 0.803 nan 8.250 nan 0.000 0.547 1148 E N 1.786 121.973 120.200 -0.021 0.000 2.235 1148 E HA 0.303 4.653 4.350 0.000 0.000 0.252 1148 E C -1.344 175.198 176.600 -0.096 0.000 0.886 1148 E CA -0.316 56.038 56.400 -0.077 0.000 0.767 1148 E CB 0.802 30.502 29.700 0.000 0.000 1.205 1148 E HN 0.041 nan 8.360 nan 0.000 0.421 1149 I N 4.305 124.746 120.570 -0.214 0.000 2.509 1149 I HA 0.396 4.566 4.170 0.000 0.000 0.293 1149 I C -1.124 174.814 176.117 -0.299 0.000 1.020 1149 I CA -0.900 60.319 61.300 -0.136 0.000 1.088 1149 I CB 1.299 39.277 38.000 -0.038 0.000 1.267 1149 I HN 0.495 nan 8.210 nan 0.000 0.430 1150 Y N 5.366 125.672 120.300 0.009 0.000 2.536 1150 Y HA 0.683 5.233 4.550 0.000 0.000 0.347 1150 Y C -0.522 175.373 175.900 -0.009 0.000 1.000 1150 Y CA -0.861 57.237 58.100 -0.004 0.000 1.051 1150 Y CB 1.904 40.350 38.460 -0.024 0.000 1.259 1150 Y HN 0.260 nan 8.280 nan 0.000 0.468 1151 L N 2.135 123.448 121.223 0.149 0.000 2.362 1151 L HA 0.594 4.934 4.340 0.000 0.000 0.275 1151 L C -0.774 176.109 176.870 0.022 0.000 0.998 1151 L CA -0.576 54.305 54.840 0.068 0.000 0.820 1151 L CB 2.216 44.328 42.059 0.088 0.000 1.270 1151 L HN 0.642 nan 8.230 nan 0.000 0.415 1152 T N 1.155 115.673 114.554 -0.059 0.000 2.779 1152 T HA 0.234 4.584 4.350 0.000 0.000 0.280 1152 T C -0.367 174.244 174.700 -0.148 0.000 0.987 1152 T CA -0.447 61.580 62.100 -0.122 0.000 0.966 1152 T CB 1.579 70.296 68.868 -0.251 0.000 0.933 1152 T HN 0.406 nan 8.240 nan 0.000 0.442 1153 E N 2.698 122.840 120.200 -0.096 0.000 2.223 1153 E HA 0.278 4.628 4.350 0.000 0.000 0.282 1153 E C 0.465 176.958 176.600 -0.177 0.000 1.046 1153 E CA -0.518 55.824 56.400 -0.097 0.000 0.857 1153 E CB 0.443 30.156 29.700 0.021 0.000 1.055 1153 E HN 0.613 nan 8.360 nan 0.000 0.409 1154 R N 3.067 123.443 120.500 -0.206 0.000 2.615 1154 R HA 0.499 4.839 4.340 0.000 0.000 0.448 1154 R C 0.170 176.375 176.300 -0.158 0.000 1.009 1154 R CA -0.180 55.788 56.100 -0.221 0.000 1.111 1154 R CB 0.066 30.198 30.300 -0.280 0.000 1.461 1154 R HN 0.651 nan 8.270 nan 0.000 0.587 1155 G N -0.072 108.640 108.800 -0.147 0.000 2.662 1155 G HA2 -0.016 3.944 3.960 0.000 0.000 0.686 1155 G HA3 -0.016 3.944 3.960 0.000 0.000 0.686 1155 G C -0.906 173.920 174.900 -0.125 0.000 1.271 1155 G CA -0.450 44.576 45.100 -0.124 0.000 0.816 1155 G HN 0.204 nan 8.290 nan 0.000 0.608 1156 T N 0.816 115.316 114.554 -0.091 0.000 2.893 1156 T HA 0.641 4.991 4.350 0.000 0.000 0.293 1156 T C 0.371 175.090 174.700 0.032 0.000 1.027 1156 T CA -0.009 62.056 62.100 -0.059 0.000 0.988 1156 T CB 1.685 70.504 68.868 -0.081 0.000 1.043 1156 T HN 0.912 nan 8.240 nan 0.000 0.461 1157 T N 3.058 117.651 114.554 0.065 0.000 2.822 1157 T HA 0.140 4.490 4.350 0.000 0.000 0.288 1157 T C -0.699 174.102 174.700 0.169 0.000 0.991 1157 T CA 0.527 62.696 62.100 0.114 0.000 1.176 1157 T CB -0.452 68.483 68.868 0.112 0.000 0.951 1157 T HN 0.422 nan 8.240 nan 0.000 0.526 1158 F N 3.912 123.849 119.950 -0.023 0.000 2.691 1158 F HA 0.522 5.049 4.527 0.000 0.000 0.371 1158 F C 0.696 176.458 175.800 -0.063 0.000 1.159 1158 F CA 0.075 58.048 58.000 -0.045 0.000 1.174 1158 F CB -0.069 38.907 39.000 -0.040 0.000 1.419 1158 F HN 0.941 nan 8.300 nan 0.000 0.514 1159 G N 2.816 111.392 108.800 -0.374 0.000 2.645 1159 G HA2 -0.285 3.675 3.960 0.000 0.000 0.239 1159 G HA3 -0.285 3.675 3.960 0.000 0.000 0.239 1159 G C -1.332 173.403 174.900 -0.275 0.000 1.331 1159 G CA -0.425 44.395 45.100 -0.468 0.000 0.890 1159 G HN 0.498 nan 8.290 nan 0.000 0.572 1160 Y N 1.592 121.861 120.300 -0.052 0.000 2.310 1160 Y HA 0.464 5.014 4.550 0.000 0.000 0.326 1160 Y C 1.472 177.383 175.900 0.019 0.000 1.151 1160 Y CA -0.443 57.652 58.100 -0.008 0.000 1.195 1160 Y CB 0.931 39.383 38.460 -0.012 0.000 1.210 1160 Y HN 0.647 nan 8.280 nan 0.000 0.483 1161 N N 1.903 120.735 118.700 0.221 0.000 2.716 1161 N HA -0.327 4.413 4.740 0.000 0.000 0.250 1161 N C -0.808 174.780 175.510 0.131 0.000 1.033 1161 N CA 1.026 54.165 53.050 0.148 0.000 0.727 1161 N CB -1.084 37.475 38.487 0.120 0.000 0.950 1161 N HN 0.882 nan 8.380 nan 0.000 0.541 1162 N N -0.313 118.470 118.700 0.138 0.000 2.446 1162 N HA 0.496 5.236 4.740 0.000 0.000 0.272 1162 N C -1.497 174.109 175.510 0.159 0.000 1.127 1162 N CA -0.525 52.612 53.050 0.145 0.000 0.896 1162 N CB 1.542 40.133 38.487 0.173 0.000 1.658 1162 N HN -0.018 nan 8.380 nan 0.000 0.483 1163 L N 2.204 123.498 121.223 0.117 0.000 2.362 1163 L HA 0.689 5.030 4.340 0.000 0.000 0.271 1163 L C -0.636 176.234 176.870 -0.001 0.000 1.002 1163 L CA -1.010 53.875 54.840 0.074 0.000 0.818 1163 L CB 2.033 44.112 42.059 0.034 0.000 1.298 1163 L HN 0.276 nan 8.230 nan 0.000 0.420 1164 V N 3.011 122.879 119.914 -0.077 0.000 2.769 1164 V HA 0.565 4.686 4.120 0.000 0.000 0.312 1164 V C -0.764 175.201 176.094 -0.217 0.000 1.061 1164 V CA -0.488 61.667 62.300 -0.241 0.000 0.931 1164 V CB 2.573 34.057 31.823 -0.566 0.000 1.010 1164 V HN 0.415 nan 8.190 nan 0.000 0.433 1165 V N 4.989 124.751 119.914 -0.253 0.000 2.328 1165 V HA 0.372 4.493 4.120 0.000 0.000 0.278 1165 V C -0.342 175.483 176.094 -0.448 0.000 1.021 1165 V CA -0.467 61.598 62.300 -0.392 0.000 0.838 1165 V CB 1.365 32.853 31.823 -0.559 0.000 0.999 1165 V HN 0.921 nan 8.190 nan 0.000 0.447 1166 D N 4.095 124.283 120.400 -0.354 0.000 2.441 1166 D HA 0.232 4.872 4.640 0.000 0.000 0.221 1166 D C 0.728 176.883 176.300 -0.241 0.000 1.156 1166 D CA -0.342 53.528 54.000 -0.217 0.000 0.896 1166 D CB 0.497 41.210 40.800 -0.146 0.000 1.028 1166 D HN 0.408 nan 8.370 nan 0.000 0.509 1167 F N 1.874 121.781 119.950 -0.072 0.000 2.583 1167 F HA -0.022 4.505 4.527 0.000 0.000 0.297 1167 F C 2.221 177.987 175.800 -0.056 0.000 1.131 1167 F CA 0.458 58.413 58.000 -0.076 0.000 1.467 1167 F CB 0.043 38.982 39.000 -0.103 0.000 1.097 1167 F HN 0.274 nan 8.300 nan 0.000 0.586 1168 R N -0.264 120.286 120.500 0.082 0.000 2.237 1168 R HA -0.121 4.219 4.340 0.000 0.000 0.219 1168 R C 2.457 178.776 176.300 0.031 0.000 1.080 1168 R CA 1.216 57.355 56.100 0.066 0.000 0.995 1168 R CB -0.501 29.847 30.300 0.081 0.000 0.875 1168 R HN 0.341 nan 8.270 nan 0.000 0.462 1169 S N 0.605 116.293 115.700 -0.020 0.000 2.419 1169 S HA -0.111 4.359 4.470 0.000 0.000 0.233 1169 S C 1.843 176.416 174.600 -0.044 0.000 1.016 1169 S CA 0.753 58.922 58.200 -0.051 0.000 0.974 1169 S CB -0.128 63.005 63.200 -0.111 0.000 0.786 1169 S HN 0.070 nan 8.310 nan 0.000 0.492 1170 L N 2.677 123.889 121.223 -0.018 0.000 1.994 1170 L HA 0.058 4.398 4.340 0.000 0.000 0.208 1170 L C -0.388 176.437 176.870 -0.075 0.000 1.071 1170 L CA 1.837 56.663 54.840 -0.023 0.000 0.745 1170 L CB -1.599 40.477 42.059 0.027 0.000 0.892 1170 L HN 0.287 nan 8.230 nan 0.000 0.431 1171 P HA -0.109 nan 4.420 nan 0.000 0.221 1171 P C 2.031 179.234 177.300 -0.161 0.000 1.150 1171 P CA 1.408 64.448 63.100 -0.099 0.000 0.800 1171 P CB 0.166 31.836 31.700 -0.051 0.000 0.787 1172 I N -0.590 119.902 120.570 -0.130 0.000 2.163 1172 I HA -0.185 3.985 4.170 0.000 0.000 0.240 1172 I C 2.733 178.547 176.117 -0.506 0.000 1.081 1172 I CA 1.499 62.687 61.300 -0.187 0.000 1.353 1172 I CB -0.587 37.435 38.000 0.037 0.000 1.054 1172 I HN -0.166 nan 8.210 nan 0.000 0.407 1173 M N 0.143 119.540 119.600 -0.338 0.000 2.296 1173 M HA -0.166 4.314 4.480 0.000 0.000 0.265 1173 M C 2.160 178.082 176.300 -0.631 0.000 1.064 1173 M CA 1.207 56.248 55.300 -0.432 0.000 1.109 1173 M CB -0.387 32.178 32.600 -0.058 0.000 1.396 1173 M HN -0.005 nan 8.290 nan 0.000 0.430 1174 K N 1.172 121.327 120.400 -0.408 0.000 2.360 1174 K HA -0.155 4.165 4.320 0.000 0.000 0.201 1174 K C 1.641 178.012 176.600 -0.383 0.000 1.046 1174 K CA 1.467 57.571 56.287 -0.305 0.000 0.940 1174 K CB -0.209 32.171 32.500 -0.201 0.000 0.748 1174 K HN 0.415 nan 8.250 nan 0.000 0.465 1175 Q N -1.268 118.137 119.800 -0.658 0.000 2.226 1175 Q HA -0.138 4.202 4.340 0.000 0.000 0.204 1175 Q C 0.669 176.502 176.000 -0.280 0.000 0.975 1175 Q CA 1.733 57.210 55.803 -0.543 0.000 0.866 1175 Q CB -0.069 28.198 28.738 -0.785 0.000 0.915 1175 Q HN 0.677 nan 8.270 nan 0.000 0.440 1176 W N -2.715 118.586 121.300 0.002 0.000 2.534 1176 W HA 0.693 5.353 4.660 -0.000 0.000 0.339 1176 W C -0.103 176.398 176.519 -0.029 0.000 0.961 1176 W CA -0.141 57.200 57.345 -0.007 0.000 1.545 1176 W CB 0.284 29.747 29.460 0.005 0.000 1.104 1176 W HN -0.111 nan 8.180 nan 0.000 0.538 1177 A N 0.707 123.570 122.820 0.072 0.000 2.586 1177 A HA 0.589 4.909 4.320 0.000 0.000 0.290 1177 A C -0.990 176.559 177.584 -0.058 0.000 1.086 1177 A CA -1.230 50.825 52.037 0.030 0.000 0.665 1177 A CB 0.928 19.998 19.000 0.116 0.000 1.279 1177 A HN 0.017 nan 8.150 nan 0.000 0.423 1178 K N 0.265 120.592 120.400 -0.122 0.000 2.295 1178 K HA 0.497 4.817 4.320 0.000 0.000 0.270 1178 K C -0.824 175.793 176.600 0.028 0.000 1.011 1178 K CA -0.162 56.074 56.287 -0.086 0.000 0.953 1178 K CB 1.117 33.498 32.500 -0.199 0.000 0.956 1178 K HN 0.370 nan 8.250 nan 0.000 0.477 1179 V N 4.592 124.526 119.914 0.035 0.000 2.459 1179 V HA 0.346 4.466 4.120 0.000 0.000 0.295 1179 V C -0.251 175.880 176.094 0.062 0.000 1.029 1179 V CA -0.898 61.429 62.300 0.046 0.000 0.874 1179 V CB 1.437 33.258 31.823 -0.003 0.000 0.985 1179 V HN 0.572 nan 8.190 nan 0.000 0.438 1180 I N 4.156 124.763 120.570 0.061 0.000 2.530 1180 I HA 0.388 4.559 4.170 0.000 0.000 0.297 1180 I C -0.815 175.350 176.117 0.080 0.000 1.011 1180 I CA -0.868 60.452 61.300 0.033 0.000 1.107 1180 I CB 1.728 39.713 38.000 -0.026 0.000 1.285 1180 I HN 0.675 nan 8.210 nan 0.000 0.436 1181 Y N 4.888 125.198 120.300 0.016 0.000 2.331 1181 Y HA 0.318 4.868 4.550 0.000 0.000 0.338 1181 Y C -0.007 175.941 175.900 0.080 0.000 0.976 1181 Y CA -0.844 57.283 58.100 0.045 0.000 1.137 1181 Y CB 0.823 39.356 38.460 0.121 0.000 1.172 1181 Y HN 0.503 nan 8.280 nan 0.000 0.478 1182 D N 5.215 125.224 120.400 -0.651 0.000 2.393 1182 D HA 0.224 4.864 4.640 0.000 0.000 0.232 1182 D C 0.562 176.393 176.300 -0.782 0.000 1.192 1182 D CA 0.359 54.085 54.000 -0.455 0.000 0.882 1182 D CB 1.302 41.874 40.800 -0.380 0.000 1.038 1182 D HN 0.816 nan 8.370 nan 0.000 0.499 1183 A N 2.940 125.487 122.820 -0.455 0.000 2.067 1183 A HA -0.088 4.232 4.320 0.000 0.000 0.217 1183 A C 1.905 179.457 177.584 -0.053 0.000 1.156 1183 A CA 1.595 53.505 52.037 -0.212 0.000 0.683 1183 A CB -0.178 18.903 19.000 0.135 0.000 0.808 1183 A HN 0.615 nan 8.150 nan 0.000 0.455 1184 T N -3.903 110.603 114.554 -0.079 0.000 3.033 1184 T HA 0.034 4.384 4.350 0.000 0.000 0.248 1184 T C 1.605 176.195 174.700 -0.183 0.000 1.040 1184 T CA 1.170 63.193 62.100 -0.128 0.000 1.133 1184 T CB -0.524 68.220 68.868 -0.206 0.000 0.895 1184 T HN 0.570 nan 8.240 nan 0.000 0.465 1185 H N 1.233 120.278 119.070 -0.042 0.000 2.502 1185 H HA 0.318 4.874 4.556 0.000 0.000 0.283 1185 H C 2.281 177.562 175.328 -0.079 0.000 1.015 1185 H CA 0.903 56.909 56.048 -0.070 0.000 1.298 1185 H CB 0.037 29.719 29.762 -0.134 0.000 1.411 1185 H HN 0.284 nan 8.280 nan 0.000 0.556 1186 S N 0.262 115.958 115.700 -0.007 0.000 2.507 1186 S HA -0.074 4.396 4.470 0.000 0.000 0.235 1186 S C 1.805 176.433 174.600 0.047 0.000 0.988 1186 S CA 1.036 59.232 58.200 -0.007 0.000 0.944 1186 S CB 0.006 63.197 63.200 -0.016 0.000 0.762 1186 S HN 0.462 nan 8.310 nan 0.000 0.526 1187 V N -0.043 119.914 119.914 0.072 0.000 3.427 1187 V HA 0.259 4.379 4.120 0.000 0.000 0.305 1187 V C 0.342 176.494 176.094 0.098 0.000 1.412 1187 V CA -0.613 61.751 62.300 0.108 0.000 1.086 1187 V CB -0.746 31.186 31.823 0.180 0.000 0.964 1187 V HN 0.475 nan 8.190 nan 0.000 0.439 1188 Q N 1.275 121.120 119.800 0.075 0.000 2.354 1188 Q HA 0.561 4.901 4.340 0.000 0.000 0.244 1188 Q C -0.684 175.366 176.000 0.084 0.000 0.969 1188 Q CA -0.502 55.347 55.803 0.077 0.000 0.885 1188 Q CB 1.508 30.296 28.738 0.083 0.000 1.241 1188 Q HN 0.513 nan 8.270 nan 0.000 0.461 1189 L N 2.995 124.270 121.223 0.087 0.000 2.297 1189 L HA 0.390 4.730 4.340 0.000 0.000 0.277 1189 L C -2.208 174.717 176.870 0.092 0.000 1.040 1189 L CA -2.305 52.590 54.840 0.092 0.000 0.867 1189 L CB 0.948 43.061 42.059 0.090 0.000 1.244 1189 L HN 0.486 nan 8.230 nan 0.000 0.433 1190 P HA -0.052 nan 4.420 nan 0.000 0.258 1190 P C 1.047 178.407 177.300 0.099 0.000 1.172 1190 P CA 0.727 63.895 63.100 0.113 0.000 0.762 1190 P CB 0.625 32.409 31.700 0.139 0.000 0.764 1191 G N 2.768 111.621 108.800 0.089 0.000 2.225 1191 G HA2 -0.260 3.700 3.960 0.000 0.000 0.272 1191 G HA3 -0.260 3.700 3.960 0.000 0.000 0.272 1191 G C 0.814 175.748 174.900 0.056 0.000 0.996 1191 G CA 0.160 45.300 45.100 0.067 0.000 0.710 1191 G HN 0.879 nan 8.290 nan 0.000 0.522 1200 M N 1.473 121.170 119.600 0.162 0.000 2.027 1200 M HA 0.328 4.809 4.480 0.000 0.000 0.329 1200 M C 1.364 177.750 176.300 0.142 0.000 0.971 1200 M CA -0.633 54.781 55.300 0.191 0.000 0.933 1200 M CB 1.910 34.765 32.600 0.425 0.000 1.392 1200 M HN 0.681 nan 8.290 nan 0.000 0.394 1201 R N 2.214 122.743 120.500 0.048 0.000 2.200 1201 R HA -0.168 4.172 4.340 0.000 0.000 0.234 1201 R C 1.743 178.033 176.300 -0.017 0.000 1.127 1201 R CA 2.104 58.218 56.100 0.024 0.000 0.989 1201 R CB 0.143 30.441 30.300 -0.002 0.000 0.869 1201 R HN 0.786 nan 8.270 nan 0.000 0.459 1202 E N -0.744 119.366 120.200 -0.149 0.000 2.338 1202 E HA -0.183 4.167 4.350 0.000 0.000 0.197 1202 E C 0.791 177.177 176.600 -0.357 0.000 1.007 1202 E CA 0.911 57.130 56.400 -0.302 0.000 0.849 1202 E CB -0.143 29.258 29.700 -0.498 0.000 0.774 1202 E HN 0.468 nan 8.360 nan 0.000 0.506 1203 F N 0.421 120.424 119.950 0.087 0.000 2.695 1203 F HA 0.310 4.837 4.527 0.000 0.000 0.303 1203 F C 1.826 177.712 175.800 0.143 0.000 1.091 1203 F CA -0.422 57.638 58.000 0.100 0.000 1.300 1203 F CB 0.174 39.226 39.000 0.086 0.000 1.071 1203 F HN -0.078 nan 8.300 nan 0.000 0.578 1204 I N -0.096 120.634 120.570 0.268 0.000 2.127 1204 I HA -0.356 3.814 4.170 0.000 0.000 0.241 1204 I C 2.455 178.778 176.117 0.344 0.000 1.075 1204 I CA 1.839 63.297 61.300 0.262 0.000 1.334 1204 I CB -0.434 37.662 38.000 0.161 0.000 1.040 1204 I HN 0.190 nan 8.210 nan 0.000 0.405 1205 F N 2.526 122.539 119.950 0.106 0.000 2.075 1205 F HA -0.137 4.390 4.527 0.000 0.000 0.297 1205 F C -0.276 175.578 175.800 0.090 0.000 1.113 1205 F CA 1.011 59.062 58.000 0.085 0.000 1.218 1205 F CB -1.019 38.006 39.000 0.042 0.000 0.984 1205 F HN 0.009 nan 8.300 nan 0.000 0.472 1206 P HA -0.199 nan 4.420 nan 0.000 0.216 1206 P C 1.834 179.145 177.300 0.018 0.000 1.150 1206 P CA 1.592 64.666 63.100 -0.045 0.000 0.837 1206 P CB -0.264 31.464 31.700 0.047 0.000 0.786 1207 L N -1.035 120.290 121.223 0.170 0.000 2.141 1207 L HA -0.065 4.275 4.340 0.000 0.000 0.209 1207 L C 2.746 179.682 176.870 0.112 0.000 1.094 1207 L CA 0.886 55.843 54.840 0.194 0.000 0.763 1207 L CB -0.614 41.681 42.059 0.393 0.000 0.908 1207 L HN -0.097 nan 8.230 nan 0.000 0.437 1208 I N -0.259 120.468 120.570 0.262 0.000 2.439 1208 I HA -0.251 3.919 4.170 0.000 0.000 0.251 1208 I C 2.721 178.888 176.117 0.083 0.000 1.139 1208 I CA 0.996 62.465 61.300 0.281 0.000 1.438 1208 I CB -0.035 38.222 38.000 0.430 0.000 1.085 1208 I HN 0.217 nan 8.210 nan 0.000 0.427 1209 R N 0.583 121.087 120.500 0.007 0.000 2.096 1209 R HA -0.125 4.215 4.340 0.000 0.000 0.235 1209 R C 2.334 178.523 176.300 -0.186 0.000 1.127 1209 R CA 1.361 57.400 56.100 -0.102 0.000 0.968 1209 R CB -0.458 29.701 30.300 -0.235 0.000 0.861 1209 R HN 0.412 nan 8.270 nan 0.000 0.440 1210 A N 1.497 124.135 122.820 -0.304 0.000 1.877 1210 A HA -0.108 4.213 4.320 0.000 0.000 0.216 1210 A C 2.419 179.638 177.584 -0.609 0.000 1.186 1210 A CA 1.654 53.347 52.037 -0.573 0.000 0.620 1210 A CB -0.629 17.797 19.000 -0.957 0.000 0.822 1210 A HN 0.377 nan 8.150 nan 0.000 0.443 1211 A N -0.007 122.522 122.820 -0.485 0.000 1.883 1211 A HA -0.077 4.243 4.320 0.000 0.000 0.217 1211 A C 2.318 179.857 177.584 -0.075 0.000 1.186 1211 A CA 2.548 54.441 52.037 -0.241 0.000 0.624 1211 A CB -1.315 17.450 19.000 -0.392 0.000 0.822 1211 A HN 1.162 nan 8.150 nan 0.000 0.444 1212 V N -2.757 117.145 119.914 -0.021 0.000 2.667 1212 V HA 0.086 4.206 4.120 0.000 0.000 0.252 1212 V C 2.463 178.615 176.094 0.096 0.000 1.065 1212 V CA 1.574 63.909 62.300 0.058 0.000 1.083 1212 V CB -1.316 30.520 31.823 0.023 0.000 0.692 1212 V HN 0.504 nan 8.190 nan 0.000 0.468 1213 A N 0.477 123.298 122.820 0.002 0.000 1.929 1213 A HA -0.005 4.315 4.320 0.000 0.000 0.216 1213 A C 2.340 179.995 177.584 0.117 0.000 1.176 1213 A CA 1.891 53.955 52.037 0.045 0.000 0.628 1213 A CB -0.676 18.278 19.000 -0.077 0.000 0.816 1213 A HN 0.408 nan 8.150 nan 0.000 0.444 1214 V N -0.777 119.122 119.914 -0.025 0.000 2.307 1214 V HA 0.241 4.361 4.120 0.000 0.000 0.245 1214 V C 1.344 177.391 176.094 -0.078 0.000 1.045 1214 V CA 1.420 63.703 62.300 -0.028 0.000 1.024 1214 V CB -1.253 30.526 31.823 -0.074 0.000 0.651 1214 V HN 1.268 nan 8.190 nan 0.000 0.449 1215 G N -0.464 108.221 108.800 -0.193 0.000 3.400 1215 G HA2 0.088 4.049 3.960 0.000 0.000 0.679 1215 G HA3 0.088 4.049 3.960 0.000 0.000 0.679 1215 G C -0.759 173.952 174.900 -0.314 0.000 1.239 1215 G CA -0.662 44.045 45.100 -0.655 0.000 1.049 1215 G HN 1.016 nan 8.290 nan 0.000 0.539 1216 C N 0.277 119.499 119.300 -0.132 0.000 3.285 1216 C HA 0.885 5.345 4.460 0.000 0.000 0.320 1216 C C 0.568 175.614 174.990 0.094 0.000 1.411 1216 C CA -0.507 58.517 59.018 0.010 0.000 1.429 1216 C CB 1.878 29.685 27.740 0.113 0.000 1.812 1216 C HN 0.648 nan 8.230 nan 0.000 0.454 1217 D N 0.251 120.660 120.400 0.015 0.000 2.349 1217 D HA 0.402 5.042 4.640 0.000 0.000 0.214 1217 D C 0.750 176.789 176.300 -0.434 0.000 1.063 1217 D CA 1.208 55.182 54.000 -0.043 0.000 0.847 1217 D CB 0.985 41.791 40.800 0.010 0.000 0.933 1217 D HN 1.079 nan 8.370 nan 0.000 0.513 1218 G N 0.169 108.620 108.800 -0.581 0.000 2.356 1218 G HA2 0.405 4.366 3.960 0.000 0.000 0.294 1218 G HA3 0.405 4.366 3.960 0.000 0.000 0.294 1218 G C -1.534 173.143 174.900 -0.372 0.000 1.423 1218 G CA -0.405 44.070 45.100 -1.042 0.000 0.806 1218 G HN 0.061 nan 8.290 nan 0.000 0.527 1219 V N -2.294 117.471 119.914 -0.248 0.000 2.962 1219 V HA 0.907 5.027 4.120 0.000 0.000 0.313 1219 V C -1.239 174.883 176.094 0.046 0.000 1.099 1219 V CA -1.240 61.103 62.300 0.071 0.000 0.971 1219 V CB 1.918 33.890 31.823 0.248 0.000 1.028 1219 V HN 1.312 nan 8.190 nan 0.000 0.430 1220 F N 4.336 124.227 119.950 -0.098 0.000 2.493 1220 F HA 0.892 5.420 4.527 0.000 0.000 0.329 1220 F C -0.540 175.198 175.800 -0.104 0.000 1.126 1220 F CA -0.962 56.966 58.000 -0.119 0.000 0.937 1220 F CB 1.913 40.831 39.000 -0.137 0.000 1.146 1220 F HN 0.624 nan 8.300 nan 0.000 0.442 1221 M N 5.831 125.232 119.600 -0.333 0.000 2.224 1221 M HA 0.297 4.777 4.480 0.000 0.000 0.281 1221 M C -1.095 174.989 176.300 -0.360 0.000 1.025 1221 M CA -0.552 54.618 55.300 -0.218 0.000 0.954 1221 M CB 2.458 34.992 32.600 -0.109 0.000 1.639 1221 M HN 0.515 nan 8.290 nan 0.000 0.461 1222 E N 1.613 121.656 120.200 -0.261 0.000 2.313 1222 E HA 0.400 4.750 4.350 0.000 0.000 0.276 1222 E C -0.460 176.055 176.600 -0.142 0.000 1.031 1222 E CA -0.142 56.121 56.400 -0.228 0.000 0.857 1222 E CB 1.864 31.481 29.700 -0.138 0.000 1.040 1222 E HN 0.473 nan 8.360 nan 0.000 0.408 1223 T N 2.170 116.651 114.554 -0.121 0.000 2.912 1223 T HA 0.240 4.590 4.350 0.000 0.000 0.299 1223 T C -1.665 173.045 174.700 0.016 0.000 1.052 1223 T CA -0.649 61.420 62.100 -0.053 0.000 0.996 1223 T CB 1.203 70.027 68.868 -0.074 0.000 1.070 1223 T HN 0.455 nan 8.240 nan 0.000 0.465 1224 H N 3.524 122.561 119.070 -0.055 0.000 2.894 1224 H HA 0.375 4.931 4.556 0.000 0.000 0.367 1224 H C -2.450 172.864 175.328 -0.023 0.000 1.144 1224 H CA -1.743 54.286 56.048 -0.031 0.000 1.180 1224 H CB 2.736 32.482 29.762 -0.028 0.000 1.758 1224 H HN 0.326 nan 8.280 nan 0.000 0.541 1225 P HA -0.095 nan 4.420 nan 0.000 0.216 1225 P C -0.683 176.726 177.300 0.180 0.000 1.153 1225 P CA 1.504 64.647 63.100 0.072 0.000 0.858 1225 P CB 0.411 32.099 31.700 -0.019 0.000 0.789 1226 E N -2.403 118.042 120.200 0.409 0.000 2.914 1226 E HA 0.155 4.505 4.350 0.000 0.000 0.246 1226 E C -2.241 174.327 176.600 -0.053 0.000 1.146 1226 E CA -1.617 54.876 56.400 0.155 0.000 0.803 1226 E CB 1.117 30.879 29.700 0.104 0.000 1.409 1226 E HN 0.067 nan 8.360 nan 0.000 0.392 1227 P HA -0.311 nan 4.420 nan 0.000 0.217 1227 P C 1.236 178.405 177.300 -0.219 0.000 1.151 1227 P CA 1.485 64.454 63.100 -0.219 0.000 0.849 1227 P CB 0.164 31.815 31.700 -0.083 0.000 0.787 1228 E N 0.387 120.511 120.200 -0.127 0.000 2.267 1228 E HA -0.205 4.145 4.350 0.000 0.000 0.197 1228 E C 1.220 177.751 176.600 -0.114 0.000 0.998 1228 E CA 1.201 57.545 56.400 -0.094 0.000 0.830 1228 E CB -0.652 29.017 29.700 -0.053 0.000 0.751 1228 E HN 0.293 nan 8.360 nan 0.000 0.491 1229 K N 0.473 120.775 120.400 -0.163 0.000 2.358 1229 K HA 0.303 4.624 4.320 0.000 0.000 0.197 1229 K C 0.331 176.794 176.600 -0.228 0.000 1.025 1229 K CA 0.106 56.308 56.287 -0.142 0.000 1.104 1229 K CB 0.912 33.374 32.500 -0.063 0.000 0.855 1229 K HN 0.122 nan 8.250 nan 0.000 0.531 1230 A N 1.173 123.748 122.820 -0.409 0.000 2.520 1230 A HA 0.055 4.376 4.320 0.000 0.000 0.235 1230 A C 0.926 178.405 177.584 -0.175 0.000 1.065 1230 A CA 0.052 51.843 52.037 -0.410 0.000 0.764 1230 A CB 0.096 18.837 19.000 -0.431 0.000 1.002 1230 A HN 0.295 nan 8.150 nan 0.000 0.502 1231 L N 1.258 122.400 121.223 -0.135 0.000 2.591 1231 L HA 0.112 4.452 4.340 0.000 0.000 0.228 1231 L C 0.644 177.544 176.870 0.051 0.000 1.133 1231 L CA 0.806 55.571 54.840 -0.126 0.000 0.880 1231 L CB -0.711 41.048 42.059 -0.500 0.000 1.033 1231 L HN 0.822 nan 8.230 nan 0.000 0.450 1232 S N -2.899 112.832 115.700 0.051 0.000 2.535 1232 S HA 0.314 4.784 4.470 0.000 0.000 0.272 1232 S C -0.595 174.030 174.600 0.042 0.000 1.149 1232 S CA -0.883 57.370 58.200 0.089 0.000 0.888 1232 S CB 1.910 65.205 63.200 0.158 0.000 1.110 1232 S HN 0.137 nan 8.310 nan 0.000 0.463 1233 D N 0.518 120.943 120.400 0.041 0.000 2.708 1233 D HA -0.171 4.469 4.640 0.000 0.000 0.236 1233 D C 1.149 177.432 176.300 -0.028 0.000 1.146 1233 D CA 1.141 55.149 54.000 0.014 0.000 0.662 1233 D CB -1.359 39.447 40.800 0.011 0.000 1.059 1233 D HN 0.933 nan 8.370 nan 0.000 0.428 1234 A N -0.700 122.098 122.820 -0.038 0.000 2.067 1234 A HA -0.072 4.248 4.320 0.000 0.000 0.219 1234 A C 2.230 179.782 177.584 -0.054 0.000 1.158 1234 A CA 1.549 53.541 52.037 -0.076 0.000 0.661 1234 A CB 0.132 19.087 19.000 -0.077 0.000 0.801 1234 A HN 0.288 nan 8.150 nan 0.000 0.452 1235 S N -1.040 114.645 115.700 -0.026 0.000 2.501 1235 S HA -0.021 4.449 4.470 0.000 0.000 0.220 1235 S C 1.765 176.357 174.600 -0.012 0.000 0.997 1235 S CA 1.228 59.421 58.200 -0.012 0.000 0.919 1235 S CB 0.037 63.243 63.200 0.010 0.000 0.778 1235 S HN 0.886 nan 8.310 nan 0.000 0.523 1236 T N -1.219 113.317 114.554 -0.029 0.000 2.955 1236 T HA 0.226 4.576 4.350 0.000 0.000 0.251 1236 T C 0.453 175.114 174.700 -0.065 0.000 1.002 1236 T CA -0.284 61.790 62.100 -0.043 0.000 0.970 1236 T CB -0.083 68.742 68.868 -0.072 0.000 1.091 1236 T HN 0.128 nan 8.240 nan 0.000 0.495 1237 Q N 1.398 121.158 119.800 -0.066 0.000 2.300 1237 Q HA 0.337 4.677 4.340 0.000 0.000 0.280 1237 Q C -0.740 175.238 176.000 -0.037 0.000 1.033 1237 Q CA -0.397 55.372 55.803 -0.057 0.000 0.903 1237 Q CB 1.044 29.765 28.738 -0.029 0.000 1.195 1237 Q HN 0.328 nan 8.270 nan 0.000 0.386 1238 L N 5.453 126.653 121.223 -0.039 0.000 2.380 1238 L HA 0.261 4.601 4.340 0.000 0.000 0.273 1238 L C -2.360 174.501 176.870 -0.014 0.000 1.138 1238 L CA -1.489 53.331 54.840 -0.033 0.000 0.832 1238 L CB 0.645 42.675 42.059 -0.049 0.000 1.124 1238 L HN 0.385 nan 8.230 nan 0.000 0.454 1239 P HA -0.032 nan 4.420 nan 0.000 0.265 1239 P C 0.395 177.691 177.300 -0.006 0.000 1.193 1239 P CA -0.137 62.965 63.100 0.004 0.000 0.765 1239 P CB 0.636 32.333 31.700 -0.006 0.000 0.823 1240 L N 4.499 125.725 121.223 0.005 0.000 2.081 1240 L HA -0.228 4.112 4.340 0.000 0.000 0.212 1240 L C 2.031 178.891 176.870 -0.017 0.000 1.080 1240 L CA 2.434 57.266 54.840 -0.013 0.000 0.754 1240 L CB -1.324 40.724 42.059 -0.019 0.000 0.893 1240 L HN 0.396 nan 8.230 nan 0.000 0.433 1241 S N -1.912 113.780 115.700 -0.013 0.000 2.469 1241 S HA -0.207 4.263 4.470 0.000 0.000 0.238 1241 S C 1.754 176.341 174.600 -0.021 0.000 0.998 1241 S CA 1.070 59.261 58.200 -0.015 0.000 0.957 1241 S CB -0.504 62.689 63.200 -0.011 0.000 0.764 1241 S HN 0.703 nan 8.310 nan 0.000 0.514 1242 Q N -0.251 119.528 119.800 -0.034 0.000 2.408 1242 Q HA 0.279 4.619 4.340 0.000 0.000 0.205 1242 Q C 1.770 177.726 176.000 -0.074 0.000 0.919 1242 Q CA 0.059 55.824 55.803 -0.063 0.000 0.932 1242 Q CB -0.146 28.541 28.738 -0.086 0.000 1.058 1242 Q HN 0.446 nan 8.270 nan 0.000 0.517 1243 L N 1.631 122.831 121.223 -0.039 0.000 2.012 1243 L HA -0.249 4.091 4.340 0.000 0.000 0.210 1243 L C 2.259 179.142 176.870 0.022 0.000 1.073 1243 L CA 2.084 56.913 54.840 -0.018 0.000 0.748 1243 L CB -0.416 41.648 42.059 0.008 0.000 0.891 1243 L HN 0.234 nan 8.230 nan 0.000 0.431 1244 E N -1.116 119.129 120.200 0.074 0.000 2.058 1244 E HA -0.220 4.130 4.350 0.000 0.000 0.194 1244 E C 2.083 178.767 176.600 0.139 0.000 0.997 1244 E CA 1.359 57.873 56.400 0.190 0.000 0.801 1244 E CB -0.573 29.227 29.700 0.167 0.000 0.746 1244 E HN 0.583 nan 8.360 nan 0.000 0.450 1245 G N 1.218 110.040 108.800 0.036 0.000 2.422 1245 G HA2 -0.198 3.763 3.960 0.000 0.000 0.218 1245 G HA3 -0.198 3.763 3.960 0.000 0.000 0.218 1245 G C 1.554 176.397 174.900 -0.095 0.000 1.146 1245 G CA 0.766 45.862 45.100 -0.007 0.000 0.769 1245 G HN 0.237 nan 8.290 nan 0.000 0.547 1246 I N 0.970 121.419 120.570 -0.202 0.000 2.252 1246 I HA -0.051 4.120 4.170 0.000 0.000 0.245 1246 I C 2.760 178.800 176.117 -0.127 0.000 1.102 1246 I CA 0.802 61.918 61.300 -0.308 0.000 1.385 1246 I CB -0.838 36.965 38.000 -0.328 0.000 1.064 1246 I HN 0.190 nan 8.210 nan 0.000 0.414 1247 I N 0.651 121.139 120.570 -0.136 0.000 2.252 1247 I HA -0.279 3.891 4.170 0.000 0.000 0.245 1247 I C 2.569 178.471 176.117 -0.359 0.000 1.102 1247 I CA 1.202 62.341 61.300 -0.268 0.000 1.385 1247 I CB -0.284 37.464 38.000 -0.419 0.000 1.064 1247 I HN 0.182 nan 8.210 nan 0.000 0.414 1248 E N 1.705 121.778 120.200 -0.213 0.000 2.051 1248 E HA -0.219 4.131 4.350 0.000 0.000 0.192 1248 E C 2.112 178.704 176.600 -0.013 0.000 0.991 1248 E CA 1.847 58.223 56.400 -0.040 0.000 0.799 1248 E CB -0.202 29.603 29.700 0.175 0.000 0.748 1248 E HN 0.398 nan 8.360 nan 0.000 0.449 1249 A N 0.686 123.530 122.820 0.040 0.000 1.902 1249 A HA -0.150 4.170 4.320 0.000 0.000 0.217 1249 A C 2.419 180.037 177.584 0.057 0.000 1.181 1249 A CA 1.562 53.673 52.037 0.122 0.000 0.623 1249 A CB -0.777 18.443 19.000 0.367 0.000 0.818 1249 A HN 0.389 nan 8.150 nan 0.000 0.443 1250 I N -0.325 120.252 120.570 0.012 0.000 2.127 1250 I HA -0.305 3.866 4.170 0.000 0.000 0.241 1250 I C 2.415 178.408 176.117 -0.206 0.000 1.075 1250 I CA 1.495 62.752 61.300 -0.071 0.000 1.334 1250 I CB -0.361 37.583 38.000 -0.093 0.000 1.040 1250 I HN 0.323 nan 8.210 nan 0.000 0.405 1251 L N 0.109 121.189 121.223 -0.238 0.000 2.083 1251 L HA -0.211 4.129 4.340 0.000 0.000 0.209 1251 L C 2.476 179.265 176.870 -0.134 0.000 1.083 1251 L CA 1.435 56.131 54.840 -0.240 0.000 0.752 1251 L CB -0.655 41.294 42.059 -0.184 0.000 0.899 1251 L HN 0.275 nan 8.230 nan 0.000 0.433 1252 E N 0.410 120.567 120.200 -0.071 0.000 2.047 1252 E HA -0.199 4.151 4.350 0.000 0.000 0.191 1252 E C 2.291 178.860 176.600 -0.051 0.000 0.987 1252 E CA 1.234 57.612 56.400 -0.038 0.000 0.799 1252 E CB -0.110 29.589 29.700 -0.002 0.000 0.752 1252 E HN 0.478 nan 8.360 nan 0.000 0.449 1253 I N 0.831 121.370 120.570 -0.053 0.000 2.315 1253 I HA -0.242 3.928 4.170 0.000 0.000 0.248 1253 I C 2.741 178.822 176.117 -0.060 0.000 1.117 1253 I CA 0.881 62.151 61.300 -0.051 0.000 1.404 1253 I CB -0.232 37.741 38.000 -0.045 0.000 1.071 1253 I HN 0.035 nan 8.210 nan 0.000 0.419 1254 R N 1.221 121.665 120.500 -0.093 0.000 2.083 1254 R HA -0.261 4.080 4.340 0.000 0.000 0.237 1254 R C 2.231 178.458 176.300 -0.122 0.000 1.137 1254 R CA 2.034 58.087 56.100 -0.078 0.000 0.951 1254 R CB -0.163 29.998 30.300 -0.233 0.000 0.851 1254 R HN 0.197 nan 8.270 nan 0.000 0.434 1255 E N 0.090 120.218 120.200 -0.119 0.000 2.038 1255 E HA -0.169 4.181 4.350 0.000 0.000 0.195 1255 E C 1.834 178.354 176.600 -0.133 0.000 1.000 1255 E CA 1.605 57.936 56.400 -0.115 0.000 0.803 1255 E CB -0.427 29.228 29.700 -0.076 0.000 0.750 1255 E HN 0.210 nan 8.360 nan 0.000 0.448 1256 V N -0.129 119.729 119.914 -0.093 0.000 2.626 1256 V HA -0.111 4.009 4.120 0.000 0.000 0.252 1256 V C 1.934 177.996 176.094 -0.052 0.000 1.067 1256 V CA 1.990 64.252 62.300 -0.062 0.000 1.081 1256 V CB -0.321 31.488 31.823 -0.024 0.000 0.686 1256 V HN 0.442 nan 8.190 nan 0.000 0.468 1257 A N -0.250 122.506 122.820 -0.106 0.000 2.030 1257 A HA -0.030 4.291 4.320 0.000 0.000 0.215 1257 A C 2.444 179.722 177.584 -0.510 0.000 1.164 1257 A CA 1.349 53.325 52.037 -0.102 0.000 0.697 1257 A CB -0.596 18.384 19.000 -0.032 0.000 0.827 1257 A HN 0.783 nan 8.150 nan 0.000 0.457 1258 S N 1.970 117.207 115.700 -0.772 0.000 2.389 1258 S HA -0.342 4.128 4.470 0.000 0.000 0.231 1258 S C 1.875 176.047 174.600 -0.715 0.000 1.052 1258 S CA 1.864 59.392 58.200 -1.121 0.000 1.053 1258 S CB -0.716 62.188 63.200 -0.494 0.000 0.886 1258 S HN 0.789 nan 8.310 nan 0.000 0.456 1259 K N 0.320 120.386 120.400 -0.558 0.000 2.360 1259 K HA -0.090 4.230 4.320 0.000 0.000 0.201 1259 K C 1.175 177.427 176.600 -0.580 0.000 1.046 1259 K CA 1.326 57.279 56.287 -0.556 0.000 0.945 1259 K CB -0.523 31.573 32.500 -0.675 0.000 0.750 1259 K HN 0.610 nan 8.250 nan 0.000 0.464 1260 Y N 0.161 120.347 120.300 -0.190 0.000 2.462 1260 Y HA 0.179 4.729 4.550 0.000 0.000 0.261 1260 Y C 0.101 176.034 175.900 0.054 0.000 1.146 1260 Y CA -0.944 57.114 58.100 -0.069 0.000 1.283 1260 Y CB 0.076 38.498 38.460 -0.064 0.000 1.090 1260 Y HN -0.086 nan 8.280 nan 0.000 0.526 1261 Y N 2.337 122.680 120.300 0.072 0.000 2.721 1261 Y HA -0.006 4.544 4.550 0.000 0.000 0.329 1261 Y C 0.494 176.412 175.900 0.030 0.000 1.211 1261 Y CA -0.756 57.371 58.100 0.045 0.000 1.512 1261 Y CB 0.354 38.828 38.460 0.023 0.000 1.249 1261 Y HN 0.091 nan 8.280 nan 0.000 0.549 1262 E N 1.664 121.974 120.200 0.183 0.000 2.383 1262 E HA 0.112 4.462 4.350 0.000 0.000 0.264 1262 E C -0.331 176.306 176.600 0.062 0.000 1.050 1262 E CA -0.146 56.312 56.400 0.096 0.000 0.896 1262 E CB 0.572 30.308 29.700 0.060 0.000 0.982 1262 E HN 0.406 nan 8.360 nan 0.000 0.424 1263 T N 2.800 117.379 114.554 0.042 0.000 2.869 1263 T HA 0.352 4.702 4.350 0.000 0.000 0.295 1263 T C 0.737 175.438 174.700 0.001 0.000 0.987 1263 T CA -0.533 61.581 62.100 0.023 0.000 1.109 1263 T CB 0.054 68.934 68.868 0.020 0.000 0.932 1263 T HN 0.365 nan 8.240 nan 0.000 0.518 1264 I N 0.000 120.561 120.570 -0.016 0.000 2.984 1264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1264 I CA 0.000 61.277 61.300 -0.038 0.000 1.566 1264 I CB 0.000 37.958 38.000 -0.071 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494