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 1jcx_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 DATHSVQLPX XXXXXXXGMR 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 56.456 56.400 0.093 0.000 0.976 1002 E CB 0.000 29.752 29.700 0.086 0.000 0.812 1003 K N 2.140 122.605 120.400 0.108 0.000 2.484 1003 K HA 0.119 4.439 4.320 0.000 0.000 0.280 1003 K C -0.127 176.565 176.600 0.153 0.000 1.013 1003 K CA 0.107 56.468 56.287 0.124 0.000 1.029 1003 K CB 0.231 32.788 32.500 0.096 0.000 0.902 1003 K HN 0.403 nan 8.250 nan 0.000 0.481 1004 F N 3.572 123.520 119.950 -0.003 0.000 2.443 1004 F HA 0.091 4.618 4.527 0.000 0.000 0.353 1004 F C 0.009 175.755 175.800 -0.090 0.000 1.101 1004 F CA -0.714 57.269 58.000 -0.029 0.000 1.226 1004 F CB 0.479 39.451 39.000 -0.047 0.000 1.140 1004 F HN 0.308 nan 8.300 nan 0.000 0.557 1005 L N 6.401 127.296 121.223 -0.548 0.000 2.289 1005 L HA 0.488 4.828 4.340 0.000 0.000 0.285 1005 L C -1.077 175.471 176.870 -0.536 0.000 1.049 1005 L CA -0.332 54.245 54.840 -0.438 0.000 0.804 1005 L CB 1.409 43.263 42.059 -0.342 0.000 1.195 1005 L HN 0.376 nan 8.230 nan 0.000 0.428 1006 V N 6.801 126.453 119.914 -0.438 0.000 2.349 1006 V HA 0.412 4.532 4.120 0.000 0.000 0.284 1006 V C -0.057 175.885 176.094 -0.254 0.000 1.014 1006 V CA -0.447 61.629 62.300 -0.374 0.000 0.826 1006 V CB 1.383 32.870 31.823 -0.559 0.000 1.009 1006 V HN 0.527 nan 8.190 nan 0.000 0.431 1007 I N 4.696 125.132 120.570 -0.223 0.000 2.304 1007 I HA 0.787 4.958 4.170 0.000 0.000 0.291 1007 I C 0.351 176.232 176.117 -0.394 0.000 1.018 1007 I CA -0.066 61.086 61.300 -0.247 0.000 1.260 1007 I CB 1.404 39.286 38.000 -0.197 0.000 1.390 1007 I HN 0.679 nan 8.210 nan 0.000 0.475 1008 A N 4.636 127.256 122.820 -0.333 0.000 2.587 1008 A HA 0.999 5.320 4.320 0.000 0.000 0.293 1008 A C -0.437 176.838 177.584 -0.515 0.000 1.087 1008 A CA -0.289 51.513 52.037 -0.391 0.000 0.692 1008 A CB 2.025 20.924 19.000 -0.168 0.000 1.291 1008 A HN 0.907 nan 8.150 nan 0.000 0.407 1009 G N -0.033 108.454 108.800 -0.522 0.000 2.320 1009 G HA2 0.534 4.494 3.960 0.000 0.000 0.297 1009 G HA3 0.534 4.494 3.960 0.000 0.000 0.297 1009 G C -3.567 171.111 174.900 -0.371 0.000 1.344 1009 G CA -0.284 44.410 45.100 -0.676 0.000 0.851 1009 G HN 0.708 nan 8.290 nan 0.000 0.567 1010 P HA 0.209 nan 4.420 nan 0.000 0.271 1010 P C 1.353 178.646 177.300 -0.010 0.000 1.216 1010 P CA 0.008 63.073 63.100 -0.058 0.000 0.776 1010 P CB 1.605 33.297 31.700 -0.013 0.000 0.881 1011 C N 3.259 122.597 119.300 0.063 0.000 2.393 1011 C HA -0.018 4.442 4.460 0.000 0.000 0.276 1011 C C 1.244 176.315 174.990 0.134 0.000 1.215 1011 C CA 1.717 60.798 59.018 0.105 0.000 1.743 1011 C CB -1.389 26.425 27.740 0.123 0.000 2.044 1011 C HN 0.702 nan 8.230 nan 0.000 0.464 1012 A N -0.668 122.263 122.820 0.184 0.000 2.380 1012 A HA 0.710 5.030 4.320 0.000 0.000 0.315 1012 A C -0.370 177.391 177.584 0.295 0.000 1.101 1012 A CA -0.604 51.585 52.037 0.254 0.000 0.771 1012 A CB 0.522 19.753 19.000 0.386 0.000 1.287 1012 A HN 0.419 nan 8.150 nan 0.000 0.436 1013 I N 2.282 123.062 120.570 0.350 0.000 2.268 1013 I HA 0.023 4.193 4.170 0.000 0.000 0.298 1013 I C 0.969 177.398 176.117 0.520 0.000 1.185 1013 I CA 0.281 61.822 61.300 0.403 0.000 1.548 1013 I CB -0.259 38.005 38.000 0.440 0.000 1.492 1013 I HN 0.875 nan 8.210 nan 0.000 0.711 1014 E N 2.453 122.887 120.200 0.390 0.000 2.153 1014 E HA -0.128 4.222 4.350 0.000 0.000 0.194 1014 E C 0.466 177.314 176.600 0.413 0.000 0.988 1014 E CA 0.945 57.540 56.400 0.325 0.000 0.811 1014 E CB 0.178 29.941 29.700 0.104 0.000 0.746 1014 E HN 0.726 nan 8.360 nan 0.000 0.466 1015 S N -1.859 114.055 115.700 0.356 0.000 2.597 1015 S HA 0.095 4.566 4.470 0.000 0.000 0.274 1015 S C 0.141 174.909 174.600 0.279 0.000 1.132 1015 S CA -0.866 57.530 58.200 0.326 0.000 0.835 1015 S CB 1.353 64.657 63.200 0.174 0.000 1.092 1015 S HN 0.093 nan 8.310 nan 0.000 0.457 1016 E N 0.658 121.004 120.200 0.243 0.000 2.204 1016 E HA -0.190 4.160 4.350 0.000 0.000 0.195 1016 E C 1.550 178.191 176.600 0.068 0.000 0.990 1016 E CA 1.479 57.920 56.400 0.068 0.000 0.821 1016 E CB -0.074 29.588 29.700 -0.064 0.000 0.750 1016 E HN 0.740 nan 8.360 nan 0.000 0.477 1017 E N 0.159 120.409 120.200 0.084 0.000 2.047 1017 E HA -0.207 4.143 4.350 0.000 0.000 0.191 1017 E C 2.191 178.827 176.600 0.059 0.000 0.987 1017 E CA 0.936 57.372 56.400 0.060 0.000 0.799 1017 E CB -0.106 29.626 29.700 0.054 0.000 0.752 1017 E HN 0.284 nan 8.360 nan 0.000 0.449 1018 L N 0.730 121.994 121.223 0.067 0.000 2.042 1018 L HA -0.173 4.167 4.340 0.000 0.000 0.210 1018 L C 2.104 179.015 176.870 0.069 0.000 1.076 1018 L CA 1.443 56.300 54.840 0.028 0.000 0.749 1018 L CB -0.563 41.506 42.059 0.016 0.000 0.893 1018 L HN 0.205 nan 8.230 nan 0.000 0.432 1019 L N -0.722 120.582 121.223 0.135 0.000 2.012 1019 L HA -0.212 4.128 4.340 0.000 0.000 0.210 1019 L C 2.466 179.395 176.870 0.098 0.000 1.073 1019 L CA 1.841 56.806 54.840 0.208 0.000 0.748 1019 L CB -0.903 41.254 42.059 0.164 0.000 0.891 1019 L HN 0.272 nan 8.230 nan 0.000 0.431 1020 L N -1.023 120.251 121.223 0.085 0.000 2.131 1020 L HA -0.240 4.100 4.340 0.000 0.000 0.210 1020 L C 2.567 179.516 176.870 0.133 0.000 1.092 1020 L CA 1.167 56.114 54.840 0.178 0.000 0.759 1020 L CB -0.516 41.624 42.059 0.135 0.000 0.903 1020 L HN 0.302 nan 8.230 nan 0.000 0.435 1021 K N 0.135 120.573 120.400 0.063 0.000 2.025 1021 K HA -0.140 4.180 4.320 0.000 0.000 0.207 1021 K C 1.983 178.564 176.600 -0.032 0.000 1.049 1021 K CA 1.327 57.622 56.287 0.014 0.000 0.933 1021 K CB 0.088 32.587 32.500 -0.002 0.000 0.714 1021 K HN 0.076 nan 8.250 nan 0.000 0.438 1022 V N 0.487 120.411 119.914 0.016 0.000 2.453 1022 V HA -0.115 4.005 4.120 0.000 0.000 0.247 1022 V C 2.369 178.478 176.094 0.025 0.000 1.048 1022 V CA 1.960 64.289 62.300 0.047 0.000 1.049 1022 V CB -0.692 31.215 31.823 0.140 0.000 0.672 1022 V HN 0.580 nan 8.190 nan 0.000 0.457 1023 G N -0.437 108.337 108.800 -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 1.509 175.725 174.900 -1.140 0.000 1.141 1023 G CA 1.013 45.820 45.100 -0.489 0.000 0.763 1023 G HN 0.582 nan 8.290 nan 0.000 0.554 1024 E N 0.163 119.748 120.200 -1.024 0.000 2.051 1024 E HA -0.194 4.157 4.350 0.000 0.000 0.192 1024 E C 2.292 178.611 176.600 -0.467 0.000 0.991 1024 E CA 1.446 57.337 56.400 -0.848 0.000 0.799 1024 E CB -0.116 29.437 29.700 -0.244 0.000 0.748 1024 E HN 0.427 nan 8.360 nan 0.000 0.449 1025 E N 0.695 120.718 120.200 -0.296 0.000 2.106 1025 E HA -0.126 4.224 4.350 0.000 0.000 0.192 1025 E C 1.935 178.396 176.600 -0.233 0.000 0.984 1025 E CA 1.167 57.449 56.400 -0.197 0.000 0.806 1025 E CB -0.237 29.394 29.700 -0.114 0.000 0.750 1025 E HN 0.407 nan 8.360 nan 0.000 0.458 1026 I N 0.265 120.687 120.570 -0.248 0.000 2.315 1026 I HA -0.224 3.946 4.170 0.000 0.000 0.248 1026 I C 2.241 178.093 176.117 -0.441 0.000 1.117 1026 I CA 1.110 62.234 61.300 -0.293 0.000 1.404 1026 I CB -0.252 37.700 38.000 -0.080 0.000 1.071 1026 I HN 0.080 nan 8.210 nan 0.000 0.419 1027 K N 1.536 121.695 120.400 -0.403 0.000 2.057 1027 K HA -0.194 4.126 4.320 0.000 0.000 0.207 1027 K C 2.195 178.639 176.600 -0.260 0.000 1.049 1027 K CA 1.475 57.577 56.287 -0.309 0.000 0.931 1027 K CB -0.292 32.027 32.500 -0.300 0.000 0.714 1027 K HN 0.088 nan 8.250 nan 0.000 0.440 1028 R N 0.094 120.442 120.500 -0.252 0.000 2.073 1028 R HA -0.062 4.278 4.340 0.000 0.000 0.234 1028 R C 2.176 178.340 176.300 -0.227 0.000 1.134 1028 R CA 1.686 57.671 56.100 -0.191 0.000 0.952 1028 R CB -0.335 29.872 30.300 -0.156 0.000 0.850 1028 R HN 0.237 nan 8.270 nan 0.000 0.433 1029 L N 0.731 121.784 121.223 -0.282 0.000 2.141 1029 L HA -0.136 4.205 4.340 0.000 0.000 0.209 1029 L C 2.618 179.303 176.870 -0.307 0.000 1.094 1029 L CA 1.459 56.153 54.840 -0.243 0.000 0.763 1029 L CB -0.515 41.477 42.059 -0.112 0.000 0.908 1029 L HN 0.368 nan 8.230 nan 0.000 0.437 1030 S N -0.910 114.429 115.700 -0.601 0.000 2.423 1030 S HA -0.139 4.331 4.470 0.000 0.000 0.231 1030 S C 1.743 176.333 174.600 -0.018 0.000 1.014 1030 S CA 0.770 58.789 58.200 -0.302 0.000 0.965 1030 S CB -0.182 62.864 63.200 -0.257 0.000 0.785 1030 S HN 0.384 nan 8.310 nan 0.000 0.495 1031 E N 1.565 121.706 120.200 -0.098 0.000 2.158 1031 E HA 0.033 4.383 4.350 0.000 0.000 0.191 1031 E C 1.941 178.492 176.600 -0.082 0.000 0.982 1031 E CA 0.792 57.156 56.400 -0.059 0.000 0.823 1031 E CB -0.223 29.431 29.700 -0.076 0.000 0.766 1031 E HN 0.732 nan 8.360 nan 0.000 0.468 1032 K N 0.006 120.294 120.400 -0.186 0.000 2.021 1032 K HA 0.007 4.327 4.320 0.000 0.000 0.205 1032 K C 0.370 176.806 176.600 -0.275 0.000 1.047 1032 K CA 0.445 56.532 56.287 -0.334 0.000 0.943 1032 K CB 0.026 32.139 32.500 -0.645 0.000 0.725 1032 K HN -0.047 nan 8.250 nan 0.000 0.439 1033 F N 2.405 122.436 119.950 0.135 0.000 2.626 1033 F HA 0.208 4.735 4.527 0.000 0.000 0.353 1033 F C 0.904 176.837 175.800 0.222 0.000 1.230 1033 F CA -0.426 57.695 58.000 0.201 0.000 1.298 1033 F CB 0.623 39.817 39.000 0.324 0.000 1.670 1033 F HN -0.057 nan 8.300 nan 0.000 0.633 1034 K N 0.946 121.496 120.400 0.251 0.000 2.442 1034 K HA -0.141 4.180 4.320 0.000 0.000 0.198 1034 K C 1.852 178.566 176.600 0.190 0.000 1.042 1034 K CA 0.882 57.286 56.287 0.195 0.000 0.958 1034 K CB 0.042 32.610 32.500 0.113 0.000 0.766 1034 K HN 0.532 nan 8.250 nan 0.000 0.474 1035 E N 0.690 121.012 120.200 0.203 0.000 2.489 1035 E HA -0.013 4.337 4.350 0.000 0.000 0.193 1035 E C 0.052 176.744 176.600 0.153 0.000 1.057 1035 E CA 0.229 56.721 56.400 0.154 0.000 0.866 1035 E CB 0.203 29.980 29.700 0.127 0.000 0.916 1035 E HN -0.095 nan 8.360 nan 0.000 0.500 1036 V N 1.561 121.585 119.914 0.185 0.000 2.547 1036 V HA 0.223 4.343 4.120 0.000 0.000 0.299 1036 V C -0.142 175.981 176.094 0.048 0.000 1.040 1036 V CA -0.819 61.513 62.300 0.054 0.000 0.913 1036 V CB 1.753 33.478 31.823 -0.163 0.000 0.992 1036 V HN 0.159 nan 8.190 nan 0.000 0.449 1037 E N 3.231 123.400 120.200 -0.052 0.000 2.081 1037 E HA 0.402 4.752 4.350 0.000 0.000 0.276 1037 E C -1.498 175.044 176.600 -0.097 0.000 0.950 1037 E CA -0.459 55.952 56.400 0.018 0.000 0.776 1037 E CB 0.660 30.373 29.700 0.022 0.000 1.094 1037 E HN 0.498 nan 8.360 nan 0.000 0.402 1038 F N 2.959 122.941 119.950 0.054 0.000 2.385 1038 F HA 0.339 4.866 4.527 0.000 0.000 0.336 1038 F C -0.008 175.809 175.800 0.028 0.000 1.100 1038 F CA -0.545 57.476 58.000 0.035 0.000 1.116 1038 F CB 1.521 40.558 39.000 0.061 0.000 1.166 1038 F HN 0.139 nan 8.300 nan 0.000 0.511 1039 V N 4.256 124.267 119.914 0.162 0.000 2.525 1039 V HA 0.226 4.347 4.120 0.000 0.000 0.299 1039 V C -0.815 175.348 176.094 0.115 0.000 1.034 1039 V CA -1.036 61.330 62.300 0.110 0.000 0.863 1039 V CB 1.613 33.432 31.823 -0.005 0.000 0.999 1039 V HN 0.552 nan 8.190 nan 0.000 0.423 1040 F N 5.759 125.729 119.950 0.034 0.000 2.438 1040 F HA 0.545 5.072 4.527 0.000 0.000 0.356 1040 F C 0.260 176.056 175.800 -0.006 0.000 1.099 1040 F CA 0.243 58.248 58.000 0.009 0.000 1.185 1040 F CB 0.535 39.551 39.000 0.026 0.000 1.115 1040 F HN 0.391 nan 8.300 nan 0.000 0.526 1041 K N 4.788 124.855 120.400 -0.555 0.000 2.316 1041 K HA 0.589 4.909 4.320 0.000 0.000 0.251 1041 K C -1.679 174.698 176.600 -0.373 0.000 0.934 1041 K CA -0.447 55.649 56.287 -0.317 0.000 0.802 1041 K CB 1.840 34.157 32.500 -0.305 0.000 1.171 1041 K HN 0.686 nan 8.250 nan 0.000 0.426 1042 S N 1.346 117.018 115.700 -0.047 0.000 2.560 1042 S HA 0.316 4.787 4.470 0.000 0.000 0.283 1042 S C -1.684 172.995 174.600 0.131 0.000 1.141 1042 S CA -0.516 57.714 58.200 0.049 0.000 0.902 1042 S CB 1.064 64.363 63.200 0.165 0.000 1.104 1042 S HN 0.499 nan 8.310 nan 0.000 0.454 1043 S N 3.465 119.229 115.700 0.106 0.000 2.475 1043 S HA 0.336 4.806 4.470 0.000 0.000 0.281 1043 S C 0.871 175.520 174.600 0.081 0.000 1.198 1043 S CA -0.563 57.654 58.200 0.028 0.000 1.063 1043 S CB 0.166 63.353 63.200 -0.021 0.000 0.972 1043 S HN 0.676 nan 8.310 nan 0.000 0.486 1044 F N 0.800 120.847 119.950 0.161 0.000 2.661 1044 F HA 0.399 4.926 4.527 0.000 0.000 0.298 1044 F C 0.424 176.284 175.800 0.099 0.000 1.137 1044 F CA -0.244 57.854 58.000 0.163 0.000 1.454 1044 F CB -0.031 39.060 39.000 0.152 0.000 1.103 1044 F HN 0.428 nan 8.300 nan 0.000 0.577 1045 D N 0.184 120.359 120.400 -0.375 0.000 2.937 1045 D HA 0.229 4.869 4.640 0.000 0.000 0.215 1045 D C -1.490 174.582 176.300 -0.380 0.000 1.274 1045 D CA -0.647 53.167 54.000 -0.310 0.000 0.869 1045 D CB 1.288 41.942 40.800 -0.244 0.000 1.675 1045 D HN -0.169 nan 8.370 nan 0.000 0.538 1046 K N 2.896 123.120 120.400 -0.294 0.000 2.231 1046 K HA 0.521 4.841 4.320 0.000 0.000 0.255 1046 K C 0.366 176.795 176.600 -0.285 0.000 1.108 1046 K CA -0.381 55.769 56.287 -0.228 0.000 0.997 1046 K CB 0.909 33.347 32.500 -0.104 0.000 1.549 1046 K HN 0.445 nan 8.250 nan 0.000 0.419 1047 A N 2.491 125.024 122.820 -0.479 0.000 2.235 1047 A HA -0.085 4.235 4.320 0.000 0.000 0.208 1047 A C 0.968 178.455 177.584 -0.162 0.000 1.172 1047 A CA 0.641 52.440 52.037 -0.396 0.000 0.786 1047 A CB -0.619 17.961 19.000 -0.701 0.000 0.804 1047 A HN 0.805 nan 8.150 nan 0.000 0.479 1048 N N -1.580 117.069 118.700 -0.085 0.000 2.377 1048 N HA 0.121 4.862 4.740 0.000 0.000 0.259 1048 N C -0.294 175.255 175.510 0.065 0.000 1.332 1048 N CA -0.753 52.326 53.050 0.048 0.000 0.877 1048 N CB 0.485 39.086 38.487 0.189 0.000 1.299 1048 N HN -0.064 nan 8.380 nan 0.000 0.501 1049 R N 0.722 121.228 120.500 0.009 0.000 2.756 1049 R HA 0.067 4.407 4.340 0.000 0.000 0.264 1049 R C 0.943 177.263 176.300 0.034 0.000 1.026 1049 R CA 0.126 56.242 56.100 0.027 0.000 1.121 1049 R CB 0.506 30.810 30.300 0.008 0.000 0.999 1049 R HN 0.208 nan 8.270 nan 0.000 0.449 1050 S N 0.487 116.214 115.700 0.045 0.000 2.355 1050 S HA -0.100 4.370 4.470 0.000 0.000 0.222 1050 S C 1.049 175.645 174.600 -0.006 0.000 1.031 1050 S CA 1.085 59.303 58.200 0.030 0.000 0.993 1050 S CB 0.016 63.240 63.200 0.040 0.000 0.859 1050 S HN 0.647 nan 8.310 nan 0.000 0.453 1051 S N 0.123 115.819 115.700 -0.007 0.000 2.541 1051 S HA 0.365 4.835 4.470 0.000 0.000 0.283 1051 S C 0.701 175.251 174.600 -0.083 0.000 1.196 1051 S CA -0.688 57.482 58.200 -0.050 0.000 1.062 1051 S CB 0.923 64.119 63.200 -0.006 0.000 1.009 1051 S HN 0.182 nan 8.310 nan 0.000 0.502 1052 I N 4.203 124.657 120.570 -0.194 0.000 2.756 1052 I HA -0.020 4.150 4.170 0.000 0.000 0.262 1052 I C 1.383 177.431 176.117 -0.115 0.000 1.225 1052 I CA 1.712 62.901 61.300 -0.184 0.000 1.472 1052 I CB -0.363 37.486 38.000 -0.251 0.000 1.094 1052 I HN 0.849 nan 8.210 nan 0.000 0.454 1053 H N -1.380 117.697 119.070 0.011 0.000 2.548 1053 H HA 0.265 4.821 4.556 0.000 0.000 0.265 1053 H C 1.095 176.445 175.328 0.036 0.000 0.969 1053 H CA -0.087 55.974 56.048 0.021 0.000 1.155 1053 H CB 0.139 29.913 29.762 0.021 0.000 1.394 1053 H HN 0.189 nan 8.280 nan 0.000 0.570 1054 S N 0.754 116.531 115.700 0.128 0.000 2.603 1054 S HA 0.039 4.509 4.470 0.000 0.000 0.268 1054 S C -0.209 174.466 174.600 0.125 0.000 1.317 1054 S CA -0.730 57.544 58.200 0.124 0.000 1.012 1054 S CB 0.629 63.884 63.200 0.091 0.000 0.926 1054 S HN 0.207 nan 8.310 nan 0.000 0.539 1055 F N 1.953 121.906 119.950 0.005 0.000 2.572 1055 F HA 0.132 4.659 4.527 0.000 0.000 0.370 1055 F C 1.326 177.103 175.800 -0.038 0.000 1.103 1055 F CA 0.405 58.392 58.000 -0.022 0.000 1.286 1055 F CB 0.406 39.393 39.000 -0.021 0.000 1.105 1055 F HN 0.570 nan 8.300 nan 0.000 0.583 1056 R N 2.903 122.909 120.500 -0.823 0.000 2.194 1056 R HA 0.459 4.799 4.340 0.000 0.000 0.194 1056 R C 0.508 176.261 176.300 -0.913 0.000 0.985 1056 R CA 0.160 55.877 56.100 -0.638 0.000 1.104 1056 R CB 0.419 30.500 30.300 -0.364 0.000 1.092 1056 R HN 0.905 nan 8.270 nan 0.000 0.555 1057 G N -0.622 107.351 108.800 -1.379 0.000 2.362 1057 G HA2 -0.070 3.890 3.960 0.000 0.000 0.288 1057 G HA3 -0.070 3.890 3.960 0.000 0.000 0.288 1057 G C -1.189 173.317 174.900 -0.657 0.000 1.305 1057 G CA -0.851 43.687 45.100 -0.936 0.000 0.910 1057 G HN 0.330 nan 8.290 nan 0.000 0.518 1058 H N 0.229 119.293 119.070 -0.010 0.000 2.486 1058 H HA 0.517 5.073 4.556 0.000 0.000 0.284 1058 H C 1.076 176.449 175.328 0.075 0.000 1.103 1058 H CA 0.889 56.910 56.048 -0.046 0.000 1.089 1058 H CB 0.639 30.197 29.762 -0.340 0.000 1.603 1058 H HN 1.752 nan 8.280 nan 0.000 0.557 1059 G N 0.451 109.375 108.800 0.207 0.000 2.690 1059 G HA2 -0.228 3.733 3.960 0.000 0.000 0.686 1059 G HA3 -0.228 3.733 3.960 0.000 0.000 0.686 1059 G C 0.336 175.400 174.900 0.273 0.000 1.277 1059 G CA -0.280 44.964 45.100 0.241 0.000 0.799 1059 G HN 0.228 nan 8.290 nan 0.000 0.613 1060 L N 0.862 122.161 121.223 0.126 0.000 2.017 1060 L HA 0.000 4.340 4.340 0.000 0.000 0.208 1060 L C 2.379 179.171 176.870 -0.130 0.000 1.073 1060 L CA 3.268 57.922 54.840 -0.310 0.000 0.745 1060 L CB -1.009 40.773 42.059 -0.463 0.000 0.894 1060 L HN 1.001 nan 8.230 nan 0.000 0.432 1061 E N -1.112 119.101 120.200 0.022 0.000 2.049 1061 E HA -0.335 4.015 4.350 0.000 0.000 0.198 1061 E C 2.228 178.883 176.600 0.091 0.000 1.007 1061 E CA 2.015 58.445 56.400 0.049 0.000 0.809 1061 E CB -0.454 29.299 29.700 0.087 0.000 0.749 1061 E HN 0.570 nan 8.360 nan 0.000 0.450 1062 Y N 0.273 120.608 120.300 0.058 0.000 2.181 1062 Y HA -0.119 4.431 4.550 0.000 0.000 0.288 1062 Y C 2.078 178.039 175.900 0.103 0.000 1.146 1062 Y CA 2.030 60.181 58.100 0.085 0.000 1.164 1062 Y CB -0.653 37.888 38.460 0.135 0.000 0.982 1062 Y HN 0.116 nan 8.280 nan 0.000 0.515 1063 G N -0.639 108.323 108.800 0.271 0.000 2.421 1063 G HA2 -0.234 3.726 3.960 0.000 0.000 0.216 1063 G HA3 -0.234 3.726 3.960 0.000 0.000 0.216 1063 G C 1.687 176.635 174.900 0.080 0.000 1.171 1063 G CA 1.319 46.564 45.100 0.241 0.000 0.775 1063 G HN 0.354 nan 8.290 nan 0.000 0.543 1064 V N 0.834 120.742 119.914 -0.010 0.000 2.407 1064 V HA -0.141 3.979 4.120 0.000 0.000 0.248 1064 V C 2.669 178.735 176.094 -0.048 0.000 1.055 1064 V CA 2.225 64.504 62.300 -0.035 0.000 1.049 1064 V CB -0.338 31.432 31.823 -0.089 0.000 0.662 1064 V HN 0.460 nan 8.190 nan 0.000 0.455 1065 K N 0.332 120.681 120.400 -0.085 0.000 2.057 1065 K HA -0.164 4.156 4.320 0.000 0.000 0.207 1065 K C 2.182 178.687 176.600 -0.158 0.000 1.049 1065 K CA 1.547 57.761 56.287 -0.121 0.000 0.931 1065 K CB -0.307 32.104 32.500 -0.149 0.000 0.714 1065 K HN 0.417 nan 8.250 nan 0.000 0.440 1066 A N 1.320 124.010 122.820 -0.216 0.000 1.873 1066 A HA -0.107 4.213 4.320 0.000 0.000 0.215 1066 A C 2.123 179.659 177.584 -0.079 0.000 1.186 1066 A CA 1.269 53.194 52.037 -0.187 0.000 0.616 1066 A CB -0.634 18.251 19.000 -0.193 0.000 0.823 1066 A HN 0.319 nan 8.150 nan 0.000 0.442 1067 L N -0.985 120.231 121.223 -0.010 0.000 2.083 1067 L HA -0.186 4.154 4.340 0.000 0.000 0.209 1067 L C 2.781 179.631 176.870 -0.034 0.000 1.083 1067 L CA 1.759 56.612 54.840 0.022 0.000 0.752 1067 L CB -0.454 41.668 42.059 0.105 0.000 0.899 1067 L HN 0.479 nan 8.230 nan 0.000 0.433 1068 R N 0.620 121.094 120.500 -0.043 0.000 2.096 1068 R HA -0.231 4.110 4.340 0.000 0.000 0.235 1068 R C 2.308 178.557 176.300 -0.085 0.000 1.127 1068 R CA 1.554 57.623 56.100 -0.052 0.000 0.968 1068 R CB -0.008 30.262 30.300 -0.051 0.000 0.861 1068 R HN 0.046 nan 8.270 nan 0.000 0.440 1069 K N 0.140 120.474 120.400 -0.108 0.000 2.057 1069 K HA -0.058 4.262 4.320 0.000 0.000 0.206 1069 K C 1.790 178.284 176.600 -0.176 0.000 1.050 1069 K CA 1.494 57.697 56.287 -0.140 0.000 0.935 1069 K CB -0.314 32.102 32.500 -0.139 0.000 0.715 1069 K HN 0.063 nan 8.250 nan 0.000 0.439 1070 V N 1.316 121.132 119.914 -0.164 0.000 2.295 1070 V HA -0.253 3.867 4.120 0.000 0.000 0.246 1070 V C 2.462 178.497 176.094 -0.098 0.000 1.049 1070 V CA 2.221 64.422 62.300 -0.165 0.000 1.024 1070 V CB -0.508 31.048 31.823 -0.445 0.000 0.648 1070 V HN 0.458 nan 8.190 nan 0.000 0.447 1071 K N 0.161 120.509 120.400 -0.087 0.000 2.057 1071 K HA -0.263 4.057 4.320 0.000 0.000 0.207 1071 K C 2.234 178.799 176.600 -0.058 0.000 1.049 1071 K CA 2.093 58.359 56.287 -0.035 0.000 0.931 1071 K CB -0.169 32.323 32.500 -0.013 0.000 0.714 1071 K HN 0.623 nan 8.250 nan 0.000 0.440 1072 E N 0.492 120.632 120.200 -0.100 0.000 2.072 1072 E HA -0.239 4.111 4.350 0.000 0.000 0.191 1072 E C 1.920 178.409 176.600 -0.186 0.000 0.985 1072 E CA 1.310 57.640 56.400 -0.117 0.000 0.801 1072 E CB 0.019 29.649 29.700 -0.116 0.000 0.750 1072 E HN 0.424 nan 8.360 nan 0.000 0.452 1073 E N -1.224 118.783 120.200 -0.322 0.000 2.107 1073 E HA -0.113 4.237 4.350 0.000 0.000 0.191 1073 E C 1.058 177.260 176.600 -0.663 0.000 0.982 1073 E CA 0.917 56.969 56.400 -0.579 0.000 0.809 1073 E CB 0.101 29.262 29.700 -0.899 0.000 0.756 1073 E HN 0.300 nan 8.360 nan 0.000 0.459 1074 F N -1.193 118.700 119.950 -0.095 0.000 2.706 1074 F HA 0.365 4.892 4.527 0.000 0.000 0.308 1074 F C 1.292 177.058 175.800 -0.057 0.000 1.095 1074 F CA 0.368 58.318 58.000 -0.084 0.000 1.244 1074 F CB 1.078 40.010 39.000 -0.114 0.000 1.063 1074 F HN 0.081 nan 8.300 nan 0.000 0.582 1075 G N 1.499 110.346 108.800 0.077 0.000 2.221 1075 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 1075 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 1075 G C -0.296 174.656 174.900 0.086 0.000 1.041 1075 G CA -0.207 44.929 45.100 0.060 0.000 0.807 1075 G HN 0.126 nan 8.290 nan 0.000 0.502 1076 L N 0.058 121.342 121.223 0.102 0.000 2.343 1076 L HA 0.513 4.853 4.340 0.000 0.000 0.275 1076 L C 1.032 177.969 176.870 0.112 0.000 1.056 1076 L CA -0.661 54.249 54.840 0.117 0.000 0.804 1076 L CB 1.148 43.283 42.059 0.127 0.000 1.203 1076 L HN 0.155 nan 8.230 nan 0.000 0.440 1077 K N 2.635 123.113 120.400 0.129 0.000 2.319 1077 K HA 0.394 4.714 4.320 0.000 0.000 0.265 1077 K C -0.727 175.959 176.600 0.144 0.000 1.000 1077 K CA -0.324 56.030 56.287 0.113 0.000 0.943 1077 K CB 0.774 33.334 32.500 0.100 0.000 0.950 1077 K HN 0.312 nan 8.250 nan 0.000 0.485 1078 I N 1.063 121.707 120.570 0.123 0.000 2.608 1078 I HA 0.255 4.425 4.170 0.000 0.000 0.295 1078 I C 0.042 176.229 176.117 0.118 0.000 1.049 1078 I CA -0.388 61.006 61.300 0.156 0.000 1.063 1078 I CB 1.868 39.950 38.000 0.137 0.000 1.248 1078 I HN 0.573 nan 8.210 nan 0.000 0.424 1079 T N 3.285 117.914 114.554 0.126 0.000 2.933 1079 T HA 0.650 5.000 4.350 0.000 0.000 0.305 1079 T C -0.953 173.812 174.700 0.108 0.000 1.092 1079 T CA -0.209 61.943 62.100 0.087 0.000 1.008 1079 T CB 1.715 70.609 68.868 0.043 0.000 1.102 1079 T HN 0.841 nan 8.240 nan 0.000 0.469 1080 T N 2.210 116.825 114.554 0.102 0.000 2.821 1080 T HA 0.565 4.915 4.350 0.000 0.000 0.306 1080 T C -2.034 172.689 174.700 0.039 0.000 1.313 1080 T CA -0.704 61.464 62.100 0.112 0.000 1.012 1080 T CB 1.508 70.519 68.868 0.238 0.000 1.298 1080 T HN 0.798 nan 8.240 nan 0.000 0.502 1081 D N 2.243 122.603 120.400 -0.066 0.000 2.217 1081 D HA 0.547 5.187 4.640 0.000 0.000 0.248 1081 D C 0.248 176.287 176.300 -0.436 0.000 1.008 1081 D CA -0.683 53.185 54.000 -0.221 0.000 0.914 1081 D CB 1.034 41.687 40.800 -0.244 0.000 1.182 1081 D HN 0.788 nan 8.370 nan 0.000 0.451 1082 I N -2.498 117.788 120.570 -0.474 0.000 2.750 1082 I HA 0.425 4.595 4.170 0.000 0.000 0.308 1082 I C -0.058 175.567 176.117 -0.820 0.000 1.016 1082 I CA -0.860 60.129 61.300 -0.519 0.000 1.098 1082 I CB 2.193 40.066 38.000 -0.211 0.000 1.279 1082 I HN 0.330 nan 8.210 nan 0.000 0.454 1083 H N 1.507 120.525 119.070 -0.086 0.000 3.255 1083 H HA 0.448 5.004 4.556 0.000 0.000 0.256 1083 H C -0.389 174.916 175.328 -0.038 0.000 1.049 1083 H CA -0.010 56.002 56.048 -0.060 0.000 1.202 1083 H CB 1.141 30.872 29.762 -0.051 0.000 1.497 1083 H HN 0.654 nan 8.280 nan 0.000 0.503 1084 E N 0.127 120.299 120.200 -0.048 0.000 2.383 1084 E HA 0.270 4.620 4.350 0.000 0.000 0.275 1084 E C 0.109 176.626 176.600 -0.138 0.000 0.918 1084 E CA -0.404 55.985 56.400 -0.018 0.000 0.764 1084 E CB 2.647 32.437 29.700 0.149 0.000 1.252 1084 E HN -0.147 nan 8.360 nan 0.000 0.449 1085 S N 1.329 117.037 115.700 0.013 0.000 2.380 1085 S HA -0.174 4.296 4.470 0.000 0.000 0.229 1085 S C 1.574 176.193 174.600 0.033 0.000 1.043 1085 S CA 1.775 59.992 58.200 0.027 0.000 1.038 1085 S CB -0.272 62.984 63.200 0.093 0.000 0.872 1085 S HN 0.730 nan 8.310 nan 0.000 0.456 1086 W N 1.927 123.256 121.300 0.049 0.000 2.421 1086 W HA -0.094 4.566 4.660 0.000 0.000 0.270 1086 W C 1.147 177.691 176.519 0.040 0.000 1.233 1086 W CA 0.780 58.149 57.345 0.041 0.000 1.226 1086 W CB -0.837 28.646 29.460 0.039 0.000 1.121 1086 W HN 0.410 nan 8.180 nan 0.000 0.579 1087 Q N 0.848 120.220 119.800 -0.713 0.000 2.378 1087 Q HA 0.032 4.372 4.340 0.000 0.000 0.205 1087 Q C 2.669 178.516 176.000 -0.255 0.000 0.954 1087 Q CA 1.134 56.522 55.803 -0.692 0.000 0.901 1087 Q CB -0.251 28.008 28.738 -0.799 0.000 0.981 1087 Q HN 0.316 nan 8.270 nan 0.000 0.483 1088 A N 1.767 124.500 122.820 -0.145 0.000 1.883 1088 A HA -0.286 4.034 4.320 0.000 0.000 0.217 1088 A C 1.974 179.542 177.584 -0.026 0.000 1.186 1088 A CA 1.727 53.727 52.037 -0.062 0.000 0.624 1088 A CB -0.493 18.491 19.000 -0.027 0.000 0.822 1088 A HN 0.421 nan 8.150 nan 0.000 0.444 1089 E N -0.399 119.804 120.200 0.004 0.000 2.023 1089 E HA -0.158 4.192 4.350 0.000 0.000 0.196 1089 E C -0.480 176.127 176.600 0.011 0.000 1.003 1089 E CA 1.481 57.895 56.400 0.024 0.000 0.809 1089 E CB -0.619 29.114 29.700 0.056 0.000 0.755 1089 E HN 0.493 nan 8.360 nan 0.000 0.449 1090 P HA -0.122 nan 4.420 nan 0.000 0.217 1090 P C 1.629 178.898 177.300 -0.050 0.000 1.150 1090 P CA 1.031 64.125 63.100 -0.010 0.000 0.832 1090 P CB 0.009 31.712 31.700 0.006 0.000 0.787 1091 V N 0.940 120.808 119.914 -0.076 0.000 2.427 1091 V HA -0.157 3.963 4.120 0.000 0.000 0.248 1091 V C 2.803 178.891 176.094 -0.009 0.000 1.051 1091 V CA 1.930 64.196 62.300 -0.057 0.000 1.048 1091 V CB -1.637 30.167 31.823 -0.032 0.000 0.666 1091 V HN 0.094 nan 8.190 nan 0.000 0.456 1092 A N -0.622 122.196 122.820 -0.004 0.000 2.131 1092 A HA -0.228 4.092 4.320 0.000 0.000 0.220 1092 A C 2.093 179.685 177.584 0.013 0.000 1.158 1092 A CA 1.555 53.598 52.037 0.011 0.000 0.665 1092 A CB -0.455 18.553 19.000 0.013 0.000 0.795 1092 A HN 0.643 nan 8.150 nan 0.000 0.460 1093 E N -1.246 118.957 120.200 0.005 0.000 2.268 1093 E HA -0.059 4.291 4.350 0.000 0.000 0.195 1093 E C 1.607 178.212 176.600 0.008 0.000 0.995 1093 E CA 1.163 57.567 56.400 0.005 0.000 0.836 1093 E CB 0.071 29.771 29.700 -0.001 0.000 0.763 1093 E HN 0.453 nan 8.360 nan 0.000 0.491 1094 V N -0.455 119.466 119.914 0.012 0.000 3.371 1094 V HA 0.320 4.440 4.120 0.000 0.000 0.246 1094 V C 0.074 176.192 176.094 0.041 0.000 1.303 1094 V CA 0.363 62.675 62.300 0.020 0.000 1.156 1094 V CB 0.872 32.705 31.823 0.015 0.000 0.929 1094 V HN 0.090 nan 8.190 nan 0.000 0.459 1095 A N 0.653 123.501 122.820 0.047 0.000 2.409 1095 A HA 0.284 4.605 4.320 0.000 0.000 0.267 1095 A C 0.805 178.422 177.584 0.054 0.000 1.127 1095 A CA 0.241 52.315 52.037 0.062 0.000 0.795 1095 A CB -0.013 19.027 19.000 0.067 0.000 1.061 1095 A HN 0.533 nan 8.150 nan 0.000 0.502 1096 D N 1.614 122.050 120.400 0.061 0.000 2.194 1096 D HA 0.051 4.691 4.640 0.000 0.000 0.204 1096 D C 0.161 176.498 176.300 0.062 0.000 0.964 1096 D CA 1.407 55.442 54.000 0.059 0.000 0.846 1096 D CB 0.259 41.097 40.800 0.064 0.000 0.962 1096 D HN 0.575 nan 8.370 nan 0.000 0.490 1097 I N 1.532 122.135 120.570 0.054 0.000 2.466 1097 I HA 0.277 4.447 4.170 0.000 0.000 0.289 1097 I C -0.435 175.707 176.117 0.042 0.000 1.026 1097 I CA -0.613 60.717 61.300 0.049 0.000 1.078 1097 I CB 2.687 40.687 38.000 0.000 0.000 1.249 1097 I HN -0.304 nan 8.210 nan 0.000 0.429 1098 I N 5.634 126.229 120.570 0.041 0.000 2.331 1098 I HA 0.239 4.409 4.170 0.000 0.000 0.292 1098 I C 0.092 176.208 176.117 -0.000 0.000 0.998 1098 I CA -0.305 61.007 61.300 0.020 0.000 1.267 1098 I CB 1.394 39.401 38.000 0.012 0.000 1.386 1098 I HN 0.603 nan 8.210 nan 0.000 0.476 1099 Q N 6.428 126.212 119.800 -0.027 0.000 2.241 1099 Q HA 0.429 4.769 4.340 0.000 0.000 0.254 1099 Q C -1.191 174.742 176.000 -0.111 0.000 0.917 1099 Q CA -0.715 55.050 55.803 -0.063 0.000 0.919 1099 Q CB 1.441 30.143 28.738 -0.061 0.000 1.237 1099 Q HN 0.471 nan 8.270 nan 0.000 0.434 1100 I N 6.245 126.749 120.570 -0.110 0.000 2.339 1100 I HA 0.358 4.528 4.170 0.000 0.000 0.290 1100 I C -2.204 173.826 176.117 -0.145 0.000 0.994 1100 I CA -2.716 58.514 61.300 -0.116 0.000 1.191 1100 I CB 0.880 38.839 38.000 -0.069 0.000 1.343 1100 I HN 0.549 nan 8.210 nan 0.000 0.458 1101 P HA 0.061 nan 4.420 nan 0.000 0.267 1101 P C 0.668 177.871 177.300 -0.162 0.000 1.200 1101 P CA 0.101 63.098 63.100 -0.172 0.000 0.772 1101 P CB 0.878 32.529 31.700 -0.081 0.000 0.855 1102 A N 2.486 125.134 122.820 -0.287 0.000 1.892 1102 A HA -0.228 4.092 4.320 0.000 0.000 0.218 1102 A C 1.660 179.222 177.584 -0.036 0.000 1.188 1102 A CA 1.823 53.693 52.037 -0.279 0.000 0.631 1102 A CB -1.632 17.102 19.000 -0.444 0.000 0.822 1102 A HN 0.512 nan 8.150 nan 0.000 0.447 1103 F N -0.359 119.617 119.950 0.044 0.000 2.365 1103 F HA 0.044 4.571 4.527 -0.000 0.000 0.300 1103 F C 1.568 177.483 175.800 0.193 0.000 1.090 1103 F CA 0.398 58.522 58.000 0.206 0.000 1.408 1103 F CB -0.504 38.571 39.000 0.124 0.000 1.060 1103 F HN 0.100 nan 8.300 nan 0.000 0.534 1104 L N -0.457 120.923 121.223 0.262 0.000 2.700 1104 L HA 0.097 4.438 4.340 0.000 0.000 0.234 1104 L C 1.898 178.837 176.870 0.114 0.000 1.156 1104 L CA -0.074 54.864 54.840 0.164 0.000 0.946 1104 L CB -0.712 41.406 42.059 0.100 0.000 1.216 1104 L HN 0.239 nan 8.230 nan 0.000 0.493 1105 C N -1.310 118.066 119.300 0.127 0.000 2.430 1105 C HA 0.018 4.479 4.460 0.000 0.000 0.288 1105 C C 2.230 177.270 174.990 0.082 0.000 1.448 1105 C CA -0.048 59.006 59.018 0.059 0.000 1.784 1105 C CB -0.767 26.965 27.740 -0.013 0.000 1.776 1105 C HN 0.451 nan 8.230 nan 0.000 0.547 1106 R N -0.070 120.511 120.500 0.136 0.000 2.397 1106 R HA 0.173 4.513 4.340 0.000 0.000 0.241 1106 R C 0.211 176.537 176.300 0.044 0.000 0.914 1106 R CA 0.143 56.296 56.100 0.090 0.000 1.071 1106 R CB -0.179 30.191 30.300 0.117 0.000 1.116 1106 R HN 0.587 nan 8.270 nan 0.000 0.524 1107 Q N 1.376 121.205 119.800 0.048 0.000 2.381 1107 Q HA 0.081 4.421 4.340 0.000 0.000 0.243 1107 Q C 0.792 176.803 176.000 0.018 0.000 1.154 1107 Q CA 0.232 56.053 55.803 0.030 0.000 0.899 1107 Q CB 0.655 29.417 28.738 0.041 0.000 1.396 1107 Q HN 0.041 nan 8.270 nan 0.000 0.485 1108 T N 1.539 116.096 114.554 0.005 0.000 2.620 1108 T HA -0.196 4.155 4.350 0.000 0.000 0.267 1108 T C 0.907 175.616 174.700 0.014 0.000 1.044 1108 T CA 1.847 63.945 62.100 -0.004 0.000 1.161 1108 T CB 0.070 68.923 68.868 -0.025 0.000 0.862 1108 T HN 0.486 nan 8.240 nan 0.000 0.438 1109 D N 0.548 120.961 120.400 0.022 0.000 2.178 1109 D HA -0.012 4.628 4.640 0.000 0.000 0.201 1109 D C 2.013 178.334 176.300 0.035 0.000 0.980 1109 D CA 0.451 54.473 54.000 0.036 0.000 0.842 1109 D CB -0.382 40.444 40.800 0.044 0.000 0.948 1109 D HN 0.199 nan 8.370 nan 0.000 0.472 1110 L N 0.482 121.721 121.223 0.026 0.000 2.056 1110 L HA -0.063 4.277 4.340 0.000 0.000 0.207 1110 L C 2.195 179.069 176.870 0.007 0.000 1.078 1110 L CA 1.213 56.059 54.840 0.011 0.000 0.749 1110 L CB -0.407 41.654 42.059 0.004 0.000 0.901 1110 L HN -0.020 nan 8.230 nan 0.000 0.433 1111 L N -1.596 119.635 121.223 0.014 0.000 2.046 1111 L HA -0.228 4.113 4.340 0.000 0.000 0.208 1111 L C 2.398 179.289 176.870 0.034 0.000 1.077 1111 L CA 0.695 55.545 54.840 0.017 0.000 0.747 1111 L CB -0.607 41.461 42.059 0.016 0.000 0.896 1111 L HN 0.267 nan 8.230 nan 0.000 0.432 1112 L N -0.130 121.122 121.223 0.047 0.000 2.083 1112 L HA -0.142 4.199 4.340 0.000 0.000 0.209 1112 L C 2.752 179.655 176.870 0.054 0.000 1.083 1112 L CA 1.982 56.864 54.840 0.071 0.000 0.752 1112 L CB -1.290 40.821 42.059 0.087 0.000 0.899 1112 L HN 0.173 nan 8.230 nan 0.000 0.433 1113 A N -0.891 121.954 122.820 0.041 0.000 1.933 1113 A HA -0.132 4.188 4.320 0.000 0.000 0.218 1113 A C 2.472 180.069 177.584 0.022 0.000 1.175 1113 A CA 1.771 53.828 52.037 0.033 0.000 0.628 1113 A CB -0.783 18.232 19.000 0.025 0.000 0.814 1113 A HN 0.396 nan 8.150 nan 0.000 0.444 1114 A N -0.231 122.598 122.820 0.014 0.000 1.897 1114 A HA 0.242 4.562 4.320 0.000 0.000 0.215 1114 A C 2.503 180.101 177.584 0.024 0.000 1.181 1114 A CA 1.849 53.893 52.037 0.011 0.000 0.620 1114 A CB -1.008 17.994 19.000 0.003 0.000 0.821 1114 A HN 1.033 nan 8.150 nan 0.000 0.443 1115 A N 1.045 123.885 122.820 0.033 0.000 1.933 1115 A HA -0.186 4.134 4.320 0.000 0.000 0.218 1115 A C 2.051 179.654 177.584 0.031 0.000 1.175 1115 A CA 1.921 53.981 52.037 0.038 0.000 0.628 1115 A CB -0.543 18.488 19.000 0.052 0.000 0.814 1115 A HN 0.710 nan 8.150 nan 0.000 0.444 1116 K N 0.061 120.479 120.400 0.031 0.000 2.504 1116 K HA -0.062 4.258 4.320 0.000 0.000 0.195 1116 K C 1.414 178.026 176.600 0.021 0.000 1.036 1116 K CA 1.522 57.822 56.287 0.023 0.000 0.984 1116 K CB -0.678 31.838 32.500 0.026 0.000 0.788 1116 K HN 0.459 nan 8.250 nan 0.000 0.488 1117 T N -2.886 111.681 114.554 0.023 0.000 3.035 1117 T HA 0.117 4.467 4.350 0.000 0.000 0.268 1117 T C 1.644 176.357 174.700 0.022 0.000 1.109 1117 T CA 0.682 62.795 62.100 0.022 0.000 1.119 1117 T CB -0.263 68.617 68.868 0.021 0.000 0.900 1117 T HN 0.501 nan 8.240 nan 0.000 0.503 1118 G N 1.323 110.137 108.800 0.023 0.000 2.176 1118 G HA2 -0.222 3.738 3.960 0.000 0.000 0.253 1118 G HA3 -0.222 3.738 3.960 0.000 0.000 0.253 1118 G C 0.284 175.202 174.900 0.031 0.000 0.979 1118 G CA -0.110 45.004 45.100 0.023 0.000 0.641 1118 G HN 0.617 nan 8.290 nan 0.000 0.530 1119 R N 0.582 121.103 120.500 0.036 0.000 2.546 1119 R HA 0.755 5.095 4.340 0.000 0.000 0.266 1119 R C 0.840 177.177 176.300 0.061 0.000 1.086 1119 R CA 0.146 56.274 56.100 0.047 0.000 1.160 1119 R CB 0.296 30.623 30.300 0.044 0.000 1.138 1119 R HN 0.666 nan 8.270 nan 0.000 0.567 1120 A N 0.799 123.671 122.820 0.088 0.000 2.386 1120 A HA 0.420 4.740 4.320 0.000 0.000 0.248 1120 A C -0.315 177.345 177.584 0.126 0.000 1.082 1120 A CA -0.331 51.785 52.037 0.132 0.000 0.789 1120 A CB 0.547 19.683 19.000 0.228 0.000 1.025 1120 A HN 0.334 nan 8.150 nan 0.000 0.490 1121 V N 2.209 122.211 119.914 0.147 0.000 2.588 1121 V HA 0.393 4.513 4.120 0.000 0.000 0.304 1121 V C -0.571 175.625 176.094 0.170 0.000 1.042 1121 V CA -0.826 61.541 62.300 0.113 0.000 0.877 1121 V CB 1.834 33.695 31.823 0.064 0.000 0.996 1121 V HN 0.931 nan 8.190 nan 0.000 0.425 1122 N N 3.612 122.378 118.700 0.110 0.000 2.442 1122 N HA 0.494 5.234 4.740 0.000 0.000 0.274 1122 N C -1.215 174.294 175.510 -0.000 0.000 1.002 1122 N CA -0.276 52.832 53.050 0.097 0.000 0.910 1122 N CB 1.896 40.388 38.487 0.008 0.000 1.244 1122 N HN 0.379 nan 8.380 nan 0.000 0.492 1123 V N 4.205 124.118 119.914 -0.002 0.000 2.370 1123 V HA 0.354 4.474 4.120 0.000 0.000 0.279 1123 V C 0.238 176.264 176.094 -0.114 0.000 1.029 1123 V CA -0.844 61.422 62.300 -0.056 0.000 0.870 1123 V CB 1.085 32.889 31.823 -0.030 0.000 0.984 1123 V HN 0.469 nan 8.190 nan 0.000 0.451 1124 K N 3.895 124.184 120.400 -0.185 0.000 2.339 1124 K HA 0.182 4.502 4.320 0.000 0.000 0.286 1124 K C 0.077 176.537 176.600 -0.235 0.000 1.050 1124 K CA -0.225 55.904 56.287 -0.263 0.000 0.956 1124 K CB 0.732 33.017 32.500 -0.358 0.000 0.990 1124 K HN 0.628 nan 8.250 nan 0.000 0.475 1125 K N 1.702 121.963 120.400 -0.232 0.000 2.412 1125 K HA 0.084 4.404 4.320 0.000 0.000 0.284 1125 K C 0.304 176.685 176.600 -0.365 0.000 1.046 1125 K CA -0.104 56.033 56.287 -0.250 0.000 0.999 1125 K CB 0.390 32.766 32.500 -0.207 0.000 0.941 1125 K HN 0.694 nan 8.250 nan 0.000 0.474 1126 G N 3.247 111.736 108.800 -0.519 0.000 2.414 1126 G HA2 -0.091 3.869 3.960 0.000 0.000 0.236 1126 G HA3 -0.091 3.869 3.960 0.000 0.000 0.236 1126 G C 0.178 174.598 174.900 -0.799 0.000 1.293 1126 G CA -0.413 44.141 45.100 -0.910 0.000 0.869 1126 G HN 0.823 nan 8.290 nan 0.000 0.556 1127 Q N 0.697 120.193 119.800 -0.506 0.000 2.439 1127 Q HA -0.058 4.282 4.340 0.000 0.000 0.211 1127 Q C 1.641 177.560 176.000 -0.134 0.000 0.978 1127 Q CA 1.409 57.090 55.803 -0.204 0.000 0.897 1127 Q CB -0.186 28.569 28.738 0.029 0.000 0.956 1127 Q HN 0.842 nan 8.270 nan 0.000 0.483 1128 F N -2.844 117.119 119.950 0.021 0.000 2.721 1128 F HA 0.336 4.862 4.527 -0.000 0.000 0.301 1128 F C 0.303 176.080 175.800 -0.038 0.000 1.096 1128 F CA -0.861 57.139 58.000 0.001 0.000 1.308 1128 F CB 0.148 39.157 39.000 0.015 0.000 1.086 1128 F HN -0.107 nan 8.300 nan 0.000 0.587 1129 L N 2.101 123.149 121.223 -0.292 0.000 2.312 1129 L HA 0.731 5.071 4.340 0.000 0.000 0.281 1129 L C 0.227 176.944 176.870 -0.255 0.000 1.070 1129 L CA -1.138 53.592 54.840 -0.184 0.000 0.805 1129 L CB 0.963 42.850 42.059 -0.286 0.000 1.174 1129 L HN 0.197 nan 8.230 nan 0.000 0.434 1130 A N 6.210 128.838 122.820 -0.321 0.000 2.351 1130 A HA 0.518 4.839 4.320 0.000 0.000 0.257 1130 A C -1.791 175.359 177.584 -0.724 0.000 1.087 1130 A CA -1.024 50.600 52.037 -0.689 0.000 0.798 1130 A CB -0.168 18.224 19.000 -1.014 0.000 1.033 1130 A HN 0.764 nan 8.150 nan 0.000 0.488 1131 P HA -0.185 nan 4.420 nan 0.000 0.215 1131 P C 0.996 178.297 177.300 0.001 0.000 1.157 1131 P CA 2.096 65.009 63.100 -0.313 0.000 0.874 1131 P CB -0.164 31.407 31.700 -0.214 0.000 0.790 1132 W N -0.337 121.105 121.300 0.236 0.000 2.525 1132 W HA 0.003 4.663 4.660 0.001 0.000 0.259 1132 W C 0.801 177.375 176.519 0.091 0.000 1.253 1132 W CA 0.608 58.146 57.345 0.322 0.000 1.262 1132 W CB -1.784 27.808 29.460 0.219 0.000 1.122 1132 W HN -0.098 nan 8.180 nan 0.000 0.607 1133 D N 0.810 121.210 120.400 -0.000 0.000 2.349 1133 D HA -0.065 4.575 4.640 0.000 0.000 0.224 1133 D C 1.855 178.098 176.300 -0.096 0.000 1.029 1133 D CA 1.559 55.545 54.000 -0.024 0.000 0.879 1133 D CB -0.155 40.627 40.800 -0.032 0.000 0.906 1133 D HN 0.377 nan 8.370 nan 0.000 0.528 1134 T N -2.304 112.212 114.554 -0.063 0.000 3.088 1134 T HA 0.003 4.354 4.350 0.000 0.000 0.259 1134 T C 1.718 176.184 174.700 -0.389 0.000 1.122 1134 T CA 0.171 62.230 62.100 -0.068 0.000 1.095 1134 T CB 0.366 69.338 68.868 0.174 0.000 0.930 1134 T HN 0.015 nan 8.240 nan 0.000 0.508 1135 K N 1.450 121.318 120.400 -0.885 0.000 2.063 1135 K HA -0.129 4.191 4.320 0.000 0.000 0.208 1135 K C 1.881 178.112 176.600 -0.616 0.000 1.048 1135 K CA 1.477 56.898 56.287 -1.442 0.000 0.928 1135 K CB -0.165 31.379 32.500 -1.593 0.000 0.713 1135 K HN 0.191 nan 8.250 nan 0.000 0.442 1136 N N 0.326 118.802 118.700 -0.372 0.000 2.331 1136 N HA -0.099 4.641 4.740 0.000 0.000 0.180 1136 N C 1.651 177.067 175.510 -0.157 0.000 1.019 1136 N CA 0.737 53.659 53.050 -0.214 0.000 0.881 1136 N CB -0.028 38.373 38.487 -0.144 0.000 0.972 1136 N HN 0.017 nan 8.380 nan 0.000 0.435 1137 V N 0.346 120.169 119.914 -0.152 0.000 2.358 1137 V HA -0.143 3.978 4.120 0.000 0.000 0.246 1137 V C 2.348 178.402 176.094 -0.067 0.000 1.047 1137 V CA 1.086 63.336 62.300 -0.083 0.000 1.035 1137 V CB -0.445 31.344 31.823 -0.057 0.000 0.658 1137 V HN 0.049 nan 8.190 nan 0.000 0.452 1138 V N -0.047 119.809 119.914 -0.098 0.000 2.343 1138 V HA -0.281 3.839 4.120 0.000 0.000 0.247 1138 V C 2.450 178.526 176.094 -0.029 0.000 1.051 1138 V CA 2.254 64.530 62.300 -0.039 0.000 1.036 1138 V CB -0.578 31.235 31.823 -0.017 0.000 0.654 1138 V HN 0.659 nan 8.190 nan 0.000 0.451 1139 E N 0.292 120.448 120.200 -0.074 0.000 2.085 1139 E HA -0.267 4.083 4.350 0.000 0.000 0.194 1139 E C 2.287 178.900 176.600 0.023 0.000 0.994 1139 E CA 1.443 57.826 56.400 -0.028 0.000 0.801 1139 E CB -0.030 29.626 29.700 -0.072 0.000 0.743 1139 E HN 0.575 nan 8.360 nan 0.000 0.453 1140 K N 0.165 120.553 120.400 -0.020 0.000 2.026 1140 K HA -0.140 4.180 4.320 0.000 0.000 0.208 1140 K C 2.327 178.983 176.600 0.093 0.000 1.048 1140 K CA 1.219 57.504 56.287 -0.003 0.000 0.929 1140 K CB -0.147 32.328 32.500 -0.042 0.000 0.713 1140 K HN 0.211 nan 8.250 nan 0.000 0.439 1141 L N 1.113 122.371 121.223 0.059 0.000 2.046 1141 L HA -0.210 4.130 4.340 0.000 0.000 0.208 1141 L C 2.361 179.283 176.870 0.085 0.000 1.077 1141 L CA 1.410 56.291 54.840 0.068 0.000 0.747 1141 L CB -0.322 41.762 42.059 0.041 0.000 0.896 1141 L HN 0.152 nan 8.230 nan 0.000 0.432 1142 K N -0.541 119.909 120.400 0.083 0.000 2.057 1142 K HA -0.213 4.107 4.320 0.000 0.000 0.207 1142 K C 2.083 178.744 176.600 0.103 0.000 1.049 1142 K CA 1.563 57.894 56.287 0.074 0.000 0.931 1142 K CB -0.302 32.236 32.500 0.064 0.000 0.714 1142 K HN 0.113 nan 8.250 nan 0.000 0.440 1143 F N 1.194 121.139 119.950 -0.008 0.000 2.161 1143 F HA -0.134 4.393 4.527 -0.000 0.000 0.300 1143 F C 1.834 177.633 175.800 -0.002 0.000 1.089 1143 F CA 1.652 59.649 58.000 -0.006 0.000 1.282 1143 F CB -0.228 38.766 39.000 -0.010 0.000 1.010 1143 F HN -0.010 nan 8.300 nan 0.000 0.485 1144 G N -1.240 107.695 108.800 0.224 0.000 2.920 1144 G HA2 0.298 4.258 3.960 0.000 0.000 0.208 1144 G HA3 0.298 4.258 3.960 0.000 0.000 0.208 1144 G C 1.254 176.170 174.900 0.027 0.000 1.159 1144 G CA 0.351 45.525 45.100 0.124 0.000 0.784 1144 G HN 0.933 nan 8.290 nan 0.000 0.535 1145 G N -1.448 107.354 108.800 0.002 0.000 2.179 1145 G HA2 0.124 4.085 3.960 0.000 0.000 0.220 1145 G HA3 0.124 4.085 3.960 0.000 0.000 0.220 1145 G C 0.521 175.426 174.900 0.009 0.000 0.990 1145 G CA 0.078 45.173 45.100 -0.009 0.000 0.646 1145 G HN 1.291 nan 8.290 nan 0.000 0.517 1146 A N 0.168 123.003 122.820 0.024 0.000 2.450 1146 A HA 0.670 4.990 4.320 0.000 0.000 0.255 1146 A C 1.115 178.707 177.584 0.014 0.000 1.096 1146 A CA 1.067 53.119 52.037 0.025 0.000 0.778 1146 A CB 0.325 19.345 19.000 0.033 0.000 1.031 1146 A HN 0.410 nan 8.150 nan 0.000 0.494 1147 K N 0.854 121.260 120.400 0.009 0.000 2.370 1147 K HA 0.105 4.426 4.320 0.000 0.000 0.194 1147 K C 0.229 176.817 176.600 -0.020 0.000 1.070 1147 K CA 0.393 56.679 56.287 -0.001 0.000 0.998 1147 K CB 0.730 33.231 32.500 0.003 0.000 0.911 1147 K HN 0.807 nan 8.250 nan 0.000 0.533 1148 E N 1.908 122.096 120.200 -0.019 0.000 2.186 1148 E HA 0.303 4.653 4.350 0.000 0.000 0.255 1148 E C -1.331 175.212 176.600 -0.095 0.000 0.881 1148 E CA -0.306 56.049 56.400 -0.074 0.000 0.752 1148 E CB 0.760 30.462 29.700 0.004 0.000 1.176 1148 E HN 0.048 nan 8.360 nan 0.000 0.421 1149 I N 4.269 124.712 120.570 -0.212 0.000 2.509 1149 I HA 0.386 4.557 4.170 0.000 0.000 0.293 1149 I C -1.097 174.833 176.117 -0.312 0.000 1.020 1149 I CA -0.905 60.312 61.300 -0.139 0.000 1.088 1149 I CB 1.283 39.258 38.000 -0.041 0.000 1.267 1149 I HN 0.494 nan 8.210 nan 0.000 0.430 1150 Y N 5.387 125.692 120.300 0.008 0.000 2.485 1150 Y HA 0.668 5.218 4.550 0.000 0.000 0.345 1150 Y C -0.523 175.371 175.900 -0.011 0.000 0.998 1150 Y CA -0.827 57.270 58.100 -0.005 0.000 1.059 1150 Y CB 1.894 40.340 38.460 -0.023 0.000 1.234 1150 Y HN 0.264 nan 8.280 nan 0.000 0.461 1151 L N 2.364 123.672 121.223 0.141 0.000 2.356 1151 L HA 0.585 4.925 4.340 0.000 0.000 0.277 1151 L C -0.731 176.150 176.870 0.018 0.000 0.996 1151 L CA -0.560 54.318 54.840 0.063 0.000 0.822 1151 L CB 2.114 44.221 42.059 0.080 0.000 1.256 1151 L HN 0.645 nan 8.230 nan 0.000 0.413 1152 T N 1.209 115.726 114.554 -0.061 0.000 2.770 1152 T HA 0.224 4.575 4.350 0.000 0.000 0.283 1152 T C -0.333 174.273 174.700 -0.158 0.000 0.988 1152 T CA -0.453 61.571 62.100 -0.126 0.000 0.957 1152 T CB 1.504 70.220 68.868 -0.252 0.000 0.930 1152 T HN 0.402 nan 8.240 nan 0.000 0.443 1153 E N 2.808 122.944 120.200 -0.107 0.000 2.257 1153 E HA 0.261 4.611 4.350 0.000 0.000 0.278 1153 E C 0.460 176.944 176.600 -0.193 0.000 1.049 1153 E CA -0.512 55.822 56.400 -0.110 0.000 0.876 1153 E CB 0.433 30.136 29.700 0.005 0.000 1.035 1153 E HN 0.614 nan 8.360 nan 0.000 0.419 1154 R N 3.129 123.496 120.500 -0.222 0.000 2.615 1154 R HA 0.502 4.842 4.340 0.000 0.000 0.448 1154 R C 0.177 176.374 176.300 -0.172 0.000 1.009 1154 R CA -0.188 55.768 56.100 -0.241 0.000 1.111 1154 R CB 0.053 30.168 30.300 -0.309 0.000 1.461 1154 R HN 0.652 nan 8.270 nan 0.000 0.587 1155 G N -0.049 108.657 108.800 -0.156 0.000 2.699 1155 G HA2 -0.031 3.929 3.960 0.000 0.000 0.686 1155 G HA3 -0.031 3.929 3.960 0.000 0.000 0.686 1155 G C -0.876 173.946 174.900 -0.130 0.000 1.301 1155 G CA -0.434 44.588 45.100 -0.130 0.000 0.816 1155 G HN 0.222 nan 8.290 nan 0.000 0.595 1156 T N 0.724 115.220 114.554 -0.097 0.000 2.900 1156 T HA 0.649 5.000 4.350 0.000 0.000 0.295 1156 T C 0.364 175.079 174.700 0.027 0.000 1.044 1156 T CA -0.011 62.050 62.100 -0.064 0.000 0.995 1156 T CB 1.706 70.523 68.868 -0.085 0.000 1.072 1156 T HN 0.908 nan 8.240 nan 0.000 0.473 1157 T N 2.928 117.519 114.554 0.062 0.000 2.822 1157 T HA 0.160 4.510 4.350 0.000 0.000 0.288 1157 T C -0.726 174.077 174.700 0.171 0.000 0.991 1157 T CA 0.499 62.668 62.100 0.115 0.000 1.176 1157 T CB -0.449 68.488 68.868 0.115 0.000 0.951 1157 T HN 0.421 nan 8.240 nan 0.000 0.526 1158 F N 3.910 123.847 119.950 -0.022 0.000 2.691 1158 F HA 0.521 5.048 4.527 -0.000 0.000 0.371 1158 F C 0.709 176.472 175.800 -0.062 0.000 1.159 1158 F CA 0.066 58.040 58.000 -0.043 0.000 1.174 1158 F CB -0.092 38.885 39.000 -0.039 0.000 1.419 1158 F HN 0.937 nan 8.300 nan 0.000 0.514 1159 G N 2.802 111.399 108.800 -0.339 0.000 2.598 1159 G HA2 -0.289 3.671 3.960 0.000 0.000 0.244 1159 G HA3 -0.289 3.671 3.960 0.000 0.000 0.244 1159 G C -1.333 173.411 174.900 -0.260 0.000 1.302 1159 G CA -0.398 44.435 45.100 -0.445 0.000 0.903 1159 G HN 0.494 nan 8.290 nan 0.000 0.575 1160 Y N 1.636 121.909 120.300 -0.045 0.000 2.308 1160 Y HA 0.471 5.021 4.550 0.000 0.000 0.329 1160 Y C 1.429 177.343 175.900 0.022 0.000 1.111 1160 Y CA -0.472 57.626 58.100 -0.003 0.000 1.179 1160 Y CB 0.989 39.444 38.460 -0.009 0.000 1.201 1160 Y HN 0.642 nan 8.280 nan 0.000 0.483 1161 N N 1.983 120.817 118.700 0.224 0.000 2.727 1161 N HA -0.319 4.421 4.740 0.000 0.000 0.249 1161 N C -0.821 174.769 175.510 0.132 0.000 1.048 1161 N CA 1.003 54.142 53.050 0.149 0.000 0.714 1161 N CB -1.095 37.465 38.487 0.121 0.000 0.959 1161 N HN 0.890 nan 8.380 nan 0.000 0.544 1162 N N -0.309 118.475 118.700 0.141 0.000 2.446 1162 N HA 0.495 5.235 4.740 0.000 0.000 0.272 1162 N C -1.497 174.110 175.510 0.161 0.000 1.127 1162 N CA -0.517 52.622 53.050 0.148 0.000 0.896 1162 N CB 1.543 40.140 38.487 0.183 0.000 1.658 1162 N HN -0.016 nan 8.380 nan 0.000 0.483 1163 L N 2.148 123.439 121.223 0.113 0.000 2.354 1163 L HA 0.686 5.026 4.340 0.000 0.000 0.269 1163 L C -0.615 176.244 176.870 -0.017 0.000 1.005 1163 L CA -1.010 53.870 54.840 0.067 0.000 0.819 1163 L CB 2.044 44.119 42.059 0.026 0.000 1.311 1163 L HN 0.274 nan 8.230 nan 0.000 0.423 1164 V N 2.935 122.790 119.914 -0.098 0.000 2.769 1164 V HA 0.559 4.679 4.120 0.000 0.000 0.312 1164 V C -0.731 175.231 176.094 -0.220 0.000 1.061 1164 V CA -0.494 61.647 62.300 -0.266 0.000 0.931 1164 V CB 2.553 34.013 31.823 -0.605 0.000 1.010 1164 V HN 0.416 nan 8.190 nan 0.000 0.433 1165 V N 5.038 124.805 119.914 -0.245 0.000 2.333 1165 V HA 0.370 4.490 4.120 0.000 0.000 0.274 1165 V C -0.321 175.528 176.094 -0.407 0.000 1.028 1165 V CA -0.460 61.621 62.300 -0.366 0.000 0.851 1165 V CB 1.381 32.892 31.823 -0.520 0.000 1.000 1165 V HN 0.920 nan 8.190 nan 0.000 0.456 1166 D N 4.122 124.322 120.400 -0.333 0.000 2.441 1166 D HA 0.232 4.873 4.640 0.000 0.000 0.221 1166 D C 0.711 176.874 176.300 -0.228 0.000 1.156 1166 D CA -0.354 53.526 54.000 -0.199 0.000 0.896 1166 D CB 0.544 41.263 40.800 -0.136 0.000 1.028 1166 D HN 0.403 nan 8.370 nan 0.000 0.509 1167 F N 1.933 121.840 119.950 -0.071 0.000 2.583 1167 F HA -0.019 4.508 4.527 -0.000 0.000 0.297 1167 F C 2.216 177.982 175.800 -0.057 0.000 1.131 1167 F CA 0.472 58.426 58.000 -0.077 0.000 1.467 1167 F CB 0.040 38.979 39.000 -0.102 0.000 1.097 1167 F HN 0.278 nan 8.300 nan 0.000 0.586 1168 R N -0.315 120.233 120.500 0.081 0.000 2.237 1168 R HA -0.119 4.221 4.340 0.000 0.000 0.219 1168 R C 2.453 178.770 176.300 0.028 0.000 1.080 1168 R CA 1.208 57.347 56.100 0.064 0.000 0.995 1168 R CB -0.500 29.849 30.300 0.081 0.000 0.875 1168 R HN 0.338 nan 8.270 nan 0.000 0.462 1169 S N 0.594 116.279 115.700 -0.025 0.000 2.423 1169 S HA -0.103 4.367 4.470 0.000 0.000 0.231 1169 S C 1.853 176.421 174.600 -0.054 0.000 1.014 1169 S CA 0.706 58.872 58.200 -0.057 0.000 0.965 1169 S CB -0.115 63.015 63.200 -0.117 0.000 0.785 1169 S HN 0.073 nan 8.310 nan 0.000 0.495 1170 L N 2.694 123.899 121.223 -0.030 0.000 1.989 1170 L HA 0.047 4.388 4.340 0.000 0.000 0.211 1170 L C -0.391 176.429 176.870 -0.083 0.000 1.071 1170 L CA 1.903 56.723 54.840 -0.034 0.000 0.749 1170 L CB -1.542 40.529 42.059 0.019 0.000 0.890 1170 L HN 0.291 nan 8.230 nan 0.000 0.431 1171 P HA -0.113 nan 4.420 nan 0.000 0.221 1171 P C 2.047 179.246 177.300 -0.167 0.000 1.150 1171 P CA 1.428 64.466 63.100 -0.104 0.000 0.800 1171 P CB 0.153 31.820 31.700 -0.055 0.000 0.787 1172 I N -0.527 119.961 120.570 -0.136 0.000 2.163 1172 I HA -0.200 3.970 4.170 0.000 0.000 0.240 1172 I C 2.738 178.535 176.117 -0.534 0.000 1.081 1172 I CA 1.556 62.736 61.300 -0.200 0.000 1.353 1172 I CB -0.606 37.413 38.000 0.032 0.000 1.054 1172 I HN -0.172 nan 8.210 nan 0.000 0.407 1173 M N 0.046 119.426 119.600 -0.367 0.000 2.296 1173 M HA -0.164 4.316 4.480 0.000 0.000 0.265 1173 M C 2.134 178.049 176.300 -0.642 0.000 1.064 1173 M CA 1.174 56.187 55.300 -0.479 0.000 1.109 1173 M CB -0.375 32.172 32.600 -0.088 0.000 1.396 1173 M HN -0.010 nan 8.290 nan 0.000 0.430 1174 K N 1.164 121.313 120.400 -0.417 0.000 2.360 1174 K HA -0.141 4.179 4.320 0.000 0.000 0.201 1174 K C 1.644 178.020 176.600 -0.374 0.000 1.046 1174 K CA 1.427 57.530 56.287 -0.305 0.000 0.945 1174 K CB -0.205 32.175 32.500 -0.201 0.000 0.750 1174 K HN 0.416 nan 8.250 nan 0.000 0.464 1175 Q N -1.294 118.125 119.800 -0.636 0.000 2.226 1175 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 1175 Q C 0.617 176.468 176.000 -0.249 0.000 0.975 1175 Q CA 1.693 57.190 55.803 -0.510 0.000 0.866 1175 Q CB -0.055 28.243 28.738 -0.734 0.000 0.915 1175 Q HN 0.661 nan 8.270 nan 0.000 0.440 1176 W N -2.767 118.533 121.300 0.001 0.000 2.324 1176 W HA 0.692 5.352 4.660 -0.000 0.000 0.316 1176 W C -0.131 176.371 176.519 -0.029 0.000 0.927 1176 W CA -0.151 57.189 57.345 -0.007 0.000 1.438 1176 W CB 0.277 29.739 29.460 0.005 0.000 1.085 1176 W HN -0.112 nan 8.180 nan 0.000 0.532 1177 A N 0.722 123.583 122.820 0.068 0.000 2.586 1177 A HA 0.585 4.905 4.320 0.000 0.000 0.290 1177 A C -0.991 176.556 177.584 -0.062 0.000 1.086 1177 A CA -1.227 50.826 52.037 0.027 0.000 0.665 1177 A CB 0.928 19.994 19.000 0.111 0.000 1.279 1177 A HN 0.021 nan 8.150 nan 0.000 0.423 1178 K N 0.281 120.604 120.400 -0.127 0.000 2.326 1178 K HA 0.487 4.807 4.320 0.000 0.000 0.275 1178 K C -0.798 175.811 176.600 0.015 0.000 1.018 1178 K CA -0.124 56.107 56.287 -0.094 0.000 0.962 1178 K CB 1.066 33.439 32.500 -0.211 0.000 0.953 1178 K HN 0.372 nan 8.250 nan 0.000 0.475 1179 V N 4.629 124.560 119.914 0.028 0.000 2.459 1179 V HA 0.352 4.472 4.120 0.000 0.000 0.295 1179 V C -0.248 175.882 176.094 0.058 0.000 1.029 1179 V CA -0.902 61.422 62.300 0.041 0.000 0.874 1179 V CB 1.456 33.274 31.823 -0.009 0.000 0.985 1179 V HN 0.572 nan 8.190 nan 0.000 0.438 1180 I N 4.127 124.733 120.570 0.059 0.000 2.530 1180 I HA 0.398 4.568 4.170 0.000 0.000 0.297 1180 I C -0.832 175.330 176.117 0.075 0.000 1.011 1180 I CA -0.858 60.461 61.300 0.032 0.000 1.107 1180 I CB 1.737 39.726 38.000 -0.018 0.000 1.285 1180 I HN 0.687 nan 8.210 nan 0.000 0.436 1181 Y N 4.771 125.076 120.300 0.008 0.000 2.331 1181 Y HA 0.334 4.884 4.550 0.000 0.000 0.338 1181 Y C -0.067 175.879 175.900 0.076 0.000 0.976 1181 Y CA -0.831 57.288 58.100 0.033 0.000 1.137 1181 Y CB 0.902 39.425 38.460 0.105 0.000 1.172 1181 Y HN 0.512 nan 8.280 nan 0.000 0.478 1182 D N 5.173 125.176 120.400 -0.662 0.000 2.393 1182 D HA 0.228 4.868 4.640 0.000 0.000 0.232 1182 D C 0.559 176.397 176.300 -0.770 0.000 1.192 1182 D CA 0.371 54.099 54.000 -0.453 0.000 0.882 1182 D CB 1.344 41.902 40.800 -0.403 0.000 1.038 1182 D HN 0.816 nan 8.370 nan 0.000 0.499 1183 A N 2.950 125.524 122.820 -0.411 0.000 2.066 1183 A HA -0.088 4.232 4.320 0.000 0.000 0.218 1183 A C 1.906 179.475 177.584 -0.026 0.000 1.157 1183 A CA 1.610 53.548 52.037 -0.165 0.000 0.670 1183 A CB -0.199 18.895 19.000 0.158 0.000 0.804 1183 A HN 0.619 nan 8.150 nan 0.000 0.453 1184 T N -4.006 110.528 114.554 -0.034 0.000 3.033 1184 T HA 0.035 4.385 4.350 0.000 0.000 0.248 1184 T C 1.587 176.182 174.700 -0.175 0.000 1.040 1184 T CA 1.188 63.233 62.100 -0.093 0.000 1.133 1184 T CB -0.494 68.282 68.868 -0.152 0.000 0.895 1184 T HN 0.551 nan 8.240 nan 0.000 0.465 1185 H N 1.181 120.221 119.070 -0.049 0.000 2.535 1185 H HA 0.354 4.910 4.556 0.000 0.000 0.273 1185 H C 2.237 177.511 175.328 -0.089 0.000 0.983 1185 H CA 0.861 56.861 56.048 -0.079 0.000 1.238 1185 H CB 0.066 29.740 29.762 -0.148 0.000 1.412 1185 H HN 0.291 nan 8.280 nan 0.000 0.562 1186 S N 0.136 115.827 115.700 -0.015 0.000 2.515 1186 S HA -0.066 4.405 4.470 0.000 0.000 0.231 1186 S C 1.881 176.503 174.600 0.037 0.000 0.987 1186 S CA 0.979 59.168 58.200 -0.018 0.000 0.936 1186 S CB 0.041 63.219 63.200 -0.037 0.000 0.766 1186 S HN 0.470 nan 8.310 nan 0.000 0.528 1187 V N -0.330 119.623 119.914 0.064 0.000 3.605 1187 V HA 0.231 4.352 4.120 0.000 0.000 0.284 1187 V C 0.390 176.539 176.094 0.092 0.000 1.386 1187 V CA -0.537 61.823 62.300 0.101 0.000 1.053 1187 V CB -0.681 31.253 31.823 0.186 0.000 0.857 1187 V HN 0.476 nan 8.190 nan 0.000 0.436 1188 Q N 1.559 121.395 119.800 0.061 0.000 2.332 1188 Q HA 0.506 4.846 4.340 0.000 0.000 0.263 1188 Q C -0.577 175.467 176.000 0.074 0.000 0.979 1188 Q CA -0.364 55.475 55.803 0.060 0.000 0.885 1188 Q CB 1.154 29.917 28.738 0.042 0.000 1.218 1188 Q HN 0.534 nan 8.270 nan 0.000 0.405 1189 L N 4.699 125.970 121.223 0.080 0.000 2.295 1189 L HA 0.316 4.656 4.340 0.000 0.000 0.288 1189 L C -1.840 175.083 176.870 0.087 0.000 1.079 1189 L CA -1.948 52.944 54.840 0.087 0.000 0.830 1189 L CB 0.108 42.219 42.059 0.087 0.000 1.200 1189 L HN 0.577 nan 8.230 nan 0.000 0.438 1200 M N 2.015 121.703 119.600 0.146 0.000 2.497 1200 M HA 0.231 4.711 4.480 0.000 0.000 0.336 1200 M C 1.740 178.118 176.300 0.129 0.000 1.378 1200 M CA -0.441 54.967 55.300 0.179 0.000 1.375 1200 M CB 0.819 33.673 32.600 0.423 0.000 1.337 1200 M HN 0.511 nan 8.290 nan 0.000 0.461 1201 R N 2.526 123.048 120.500 0.036 0.000 2.200 1201 R HA -0.158 4.182 4.340 0.000 0.000 0.234 1201 R C 1.852 178.135 176.300 -0.029 0.000 1.127 1201 R CA 1.714 57.823 56.100 0.015 0.000 0.989 1201 R CB 0.092 30.387 30.300 -0.007 0.000 0.869 1201 R HN 0.728 nan 8.270 nan 0.000 0.459 1202 E N -0.241 119.856 120.200 -0.171 0.000 2.338 1202 E HA -0.194 4.156 4.350 0.000 0.000 0.197 1202 E C 0.871 177.245 176.600 -0.376 0.000 1.007 1202 E CA 1.047 57.255 56.400 -0.321 0.000 0.849 1202 E CB -0.217 29.171 29.700 -0.520 0.000 0.774 1202 E HN 0.497 nan 8.360 nan 0.000 0.506 1203 F N 0.451 120.453 119.950 0.086 0.000 2.721 1203 F HA 0.302 4.829 4.527 0.000 0.000 0.301 1203 F C 2.054 177.941 175.800 0.145 0.000 1.096 1203 F CA -0.417 57.644 58.000 0.100 0.000 1.308 1203 F CB 0.052 39.103 39.000 0.087 0.000 1.086 1203 F HN -0.129 nan 8.300 nan 0.000 0.587 1204 I N -0.014 120.716 120.570 0.267 0.000 2.099 1204 I HA -0.365 3.805 4.170 0.000 0.000 0.239 1204 I C 2.471 178.794 176.117 0.344 0.000 1.066 1204 I CA 1.860 63.318 61.300 0.263 0.000 1.324 1204 I CB -0.452 37.645 38.000 0.161 0.000 1.037 1204 I HN 0.181 nan 8.210 nan 0.000 0.401 1205 F N 2.476 122.489 119.950 0.105 0.000 2.075 1205 F HA -0.153 4.375 4.527 0.000 0.000 0.297 1205 F C -0.270 175.584 175.800 0.091 0.000 1.113 1205 F CA 1.063 59.114 58.000 0.085 0.000 1.218 1205 F CB -1.051 37.974 39.000 0.041 0.000 0.984 1205 F HN 0.019 nan 8.300 nan 0.000 0.472 1206 P HA -0.204 nan 4.420 nan 0.000 0.215 1206 P C 1.833 179.154 177.300 0.034 0.000 1.153 1206 P CA 1.610 64.691 63.100 -0.031 0.000 0.853 1206 P CB -0.279 31.452 31.700 0.052 0.000 0.788 1207 L N -1.045 120.288 121.223 0.183 0.000 2.141 1207 L HA -0.069 4.271 4.340 0.000 0.000 0.209 1207 L C 2.752 179.702 176.870 0.133 0.000 1.094 1207 L CA 0.882 55.848 54.840 0.210 0.000 0.763 1207 L CB -0.627 41.675 42.059 0.404 0.000 0.908 1207 L HN -0.095 nan 8.230 nan 0.000 0.437 1208 I N -0.267 120.467 120.570 0.275 0.000 2.439 1208 I HA -0.249 3.921 4.170 0.000 0.000 0.251 1208 I C 2.737 178.914 176.117 0.101 0.000 1.139 1208 I CA 1.005 62.477 61.300 0.286 0.000 1.438 1208 I CB -0.038 38.217 38.000 0.425 0.000 1.085 1208 I HN 0.204 nan 8.210 nan 0.000 0.427 1209 R N 0.648 121.169 120.500 0.035 0.000 2.081 1209 R HA -0.130 4.210 4.340 0.000 0.000 0.235 1209 R C 2.351 178.551 176.300 -0.166 0.000 1.131 1209 R CA 1.408 57.462 56.100 -0.076 0.000 0.960 1209 R CB -0.516 29.660 30.300 -0.207 0.000 0.856 1209 R HN 0.422 nan 8.270 nan 0.000 0.436 1210 A N 1.503 124.152 122.820 -0.285 0.000 1.902 1210 A HA -0.113 4.207 4.320 0.000 0.000 0.217 1210 A C 2.421 179.670 177.584 -0.557 0.000 1.181 1210 A CA 1.668 53.374 52.037 -0.552 0.000 0.623 1210 A CB -0.622 17.793 19.000 -0.975 0.000 0.818 1210 A HN 0.386 nan 8.150 nan 0.000 0.443 1211 A N 0.001 122.581 122.820 -0.401 0.000 1.883 1211 A HA -0.076 4.244 4.320 0.000 0.000 0.217 1211 A C 2.315 179.872 177.584 -0.046 0.000 1.186 1211 A CA 2.524 54.458 52.037 -0.171 0.000 0.624 1211 A CB -1.313 17.482 19.000 -0.342 0.000 0.822 1211 A HN 1.153 nan 8.150 nan 0.000 0.444 1212 V N -2.716 117.197 119.914 -0.000 0.000 2.667 1212 V HA 0.075 4.195 4.120 0.000 0.000 0.252 1212 V C 2.468 178.620 176.094 0.097 0.000 1.065 1212 V CA 1.587 63.927 62.300 0.067 0.000 1.083 1212 V CB -1.339 30.500 31.823 0.025 0.000 0.692 1212 V HN 0.504 nan 8.190 nan 0.000 0.468 1213 A N 0.460 123.286 122.820 0.009 0.000 1.929 1213 A HA -0.003 4.317 4.320 0.000 0.000 0.216 1213 A C 2.343 179.993 177.584 0.110 0.000 1.176 1213 A CA 1.862 53.931 52.037 0.053 0.000 0.628 1213 A CB -0.674 18.285 19.000 -0.067 0.000 0.816 1213 A HN 0.401 nan 8.150 nan 0.000 0.444 1214 V N -0.744 119.151 119.914 -0.032 0.000 2.307 1214 V HA 0.230 4.350 4.120 0.000 0.000 0.245 1214 V C 1.349 177.373 176.094 -0.116 0.000 1.045 1214 V CA 1.450 63.725 62.300 -0.041 0.000 1.024 1214 V CB -1.259 30.528 31.823 -0.060 0.000 0.651 1214 V HN 1.273 nan 8.190 nan 0.000 0.449 1215 G N -0.505 108.163 108.800 -0.221 0.000 3.400 1215 G HA2 0.088 4.048 3.960 0.000 0.000 0.679 1215 G HA3 0.088 4.048 3.960 0.000 0.000 0.679 1215 G C -0.761 173.958 174.900 -0.303 0.000 1.239 1215 G CA -0.661 44.039 45.100 -0.667 0.000 1.049 1215 G HN 1.029 nan 8.290 nan 0.000 0.539 1216 C N 0.269 119.501 119.300 -0.113 0.000 3.285 1216 C HA 0.884 5.344 4.460 0.000 0.000 0.320 1216 C C 0.558 175.609 174.990 0.102 0.000 1.411 1216 C CA -0.511 58.517 59.018 0.018 0.000 1.429 1216 C CB 1.876 29.684 27.740 0.112 0.000 1.812 1216 C HN 0.647 nan 8.230 nan 0.000 0.454 1217 D N 0.252 120.661 120.400 0.014 0.000 2.349 1217 D HA 0.404 5.044 4.640 0.000 0.000 0.214 1217 D C 0.746 176.796 176.300 -0.417 0.000 1.063 1217 D CA 1.215 55.192 54.000 -0.039 0.000 0.847 1217 D CB 0.994 41.803 40.800 0.015 0.000 0.933 1217 D HN 1.086 nan 8.370 nan 0.000 0.513 1218 G N 0.158 108.593 108.800 -0.609 0.000 2.328 1218 G HA2 0.398 4.359 3.960 0.000 0.000 0.295 1218 G HA3 0.398 4.359 3.960 0.000 0.000 0.295 1218 G C -1.491 173.148 174.900 -0.436 0.000 1.413 1218 G CA -0.431 44.024 45.100 -1.075 0.000 0.817 1218 G HN 0.046 nan 8.290 nan 0.000 0.546 1219 V N -2.270 117.461 119.914 -0.305 0.000 2.962 1219 V HA 0.905 5.025 4.120 0.000 0.000 0.313 1219 V C -1.164 174.946 176.094 0.027 0.000 1.099 1219 V CA -1.248 61.078 62.300 0.043 0.000 0.971 1219 V CB 1.944 33.904 31.823 0.229 0.000 1.028 1219 V HN 1.279 nan 8.190 nan 0.000 0.430 1220 F N 4.038 123.929 119.950 -0.098 0.000 2.477 1220 F HA 0.886 5.414 4.527 0.000 0.000 0.335 1220 F C -0.532 175.216 175.800 -0.088 0.000 1.130 1220 F CA -0.958 56.972 58.000 -0.116 0.000 0.948 1220 F CB 1.855 40.772 39.000 -0.139 0.000 1.154 1220 F HN 0.605 nan 8.300 nan 0.000 0.439 1221 M N 5.729 125.119 119.600 -0.350 0.000 2.267 1221 M HA 0.306 4.786 4.480 0.000 0.000 0.289 1221 M C -1.101 175.000 176.300 -0.331 0.000 1.043 1221 M CA -0.584 54.594 55.300 -0.202 0.000 0.928 1221 M CB 2.526 35.065 32.600 -0.102 0.000 1.613 1221 M HN 0.506 nan 8.290 nan 0.000 0.450 1222 E N 1.699 121.783 120.200 -0.193 0.000 2.259 1222 E HA 0.396 4.746 4.350 0.000 0.000 0.281 1222 E C -0.544 175.989 176.600 -0.112 0.000 1.027 1222 E CA -0.152 56.147 56.400 -0.168 0.000 0.838 1222 E CB 1.947 31.601 29.700 -0.076 0.000 1.066 1222 E HN 0.475 nan 8.360 nan 0.000 0.401 1223 T N 2.317 116.809 114.554 -0.103 0.000 2.912 1223 T HA 0.246 4.597 4.350 0.000 0.000 0.299 1223 T C -1.635 173.077 174.700 0.021 0.000 1.052 1223 T CA -0.638 61.436 62.100 -0.043 0.000 0.996 1223 T CB 1.207 70.034 68.868 -0.069 0.000 1.070 1223 T HN 0.444 nan 8.240 nan 0.000 0.465 1224 H N 3.461 122.501 119.070 -0.050 0.000 2.894 1224 H HA 0.376 4.932 4.556 0.000 0.000 0.367 1224 H C -2.440 172.876 175.328 -0.021 0.000 1.144 1224 H CA -1.750 54.282 56.048 -0.028 0.000 1.180 1224 H CB 2.747 32.493 29.762 -0.026 0.000 1.758 1224 H HN 0.325 nan 8.280 nan 0.000 0.541 1225 P HA -0.083 nan 4.420 nan 0.000 0.216 1225 P C -0.679 176.732 177.300 0.184 0.000 1.150 1225 P CA 1.469 64.622 63.100 0.088 0.000 0.837 1225 P CB 0.424 32.123 31.700 -0.001 0.000 0.786 1226 E N -2.423 118.015 120.200 0.398 0.000 2.923 1226 E HA 0.151 4.501 4.350 0.000 0.000 0.266 1226 E C -2.235 174.319 176.600 -0.076 0.000 1.157 1226 E CA -1.605 54.878 56.400 0.138 0.000 0.795 1226 E CB 1.100 30.856 29.700 0.093 0.000 1.454 1226 E HN 0.055 nan 8.360 nan 0.000 0.386 1227 P HA -0.318 nan 4.420 nan 0.000 0.218 1227 P C 1.236 178.398 177.300 -0.229 0.000 1.154 1227 P CA 1.556 64.523 63.100 -0.221 0.000 0.872 1227 P CB 0.153 31.802 31.700 -0.084 0.000 0.790 1228 E N 0.266 120.386 120.200 -0.133 0.000 2.331 1228 E HA -0.200 4.150 4.350 0.000 0.000 0.199 1228 E C 1.087 177.614 176.600 -0.122 0.000 1.008 1228 E CA 1.163 57.502 56.400 -0.101 0.000 0.843 1228 E CB -0.652 29.013 29.700 -0.058 0.000 0.761 1228 E HN 0.300 nan 8.360 nan 0.000 0.507 1229 K N 0.482 120.776 120.400 -0.177 0.000 2.373 1229 K HA 0.320 4.640 4.320 0.000 0.000 0.202 1229 K C 0.160 176.613 176.600 -0.246 0.000 1.025 1229 K CA 0.017 56.212 56.287 -0.154 0.000 1.115 1229 K CB 1.074 33.532 32.500 -0.070 0.000 0.858 1229 K HN 0.120 nan 8.250 nan 0.000 0.525 1230 A N 0.994 123.571 122.820 -0.405 0.000 2.425 1230 A HA 0.167 4.487 4.320 0.000 0.000 0.242 1230 A C 0.861 178.333 177.584 -0.187 0.000 1.077 1230 A CA -0.126 51.673 52.037 -0.396 0.000 0.781 1230 A CB 0.172 18.927 19.000 -0.409 0.000 1.020 1230 A HN 0.299 nan 8.150 nan 0.000 0.494 1231 L N 1.004 122.130 121.223 -0.163 0.000 2.592 1231 L HA 0.157 4.497 4.340 0.000 0.000 0.227 1231 L C 0.517 177.390 176.870 0.004 0.000 1.127 1231 L CA 0.665 55.395 54.840 -0.185 0.000 0.884 1231 L CB -0.679 40.999 42.059 -0.634 0.000 1.065 1231 L HN 0.789 nan 8.230 nan 0.000 0.457 1232 S N -2.509 113.206 115.700 0.026 0.000 2.535 1232 S HA 0.269 4.739 4.470 0.000 0.000 0.272 1232 S C -0.574 174.045 174.600 0.032 0.000 1.149 1232 S CA -0.860 57.388 58.200 0.079 0.000 0.888 1232 S CB 1.778 65.073 63.200 0.159 0.000 1.110 1232 S HN 0.186 nan 8.310 nan 0.000 0.463 1233 D N 0.827 121.243 120.400 0.027 0.000 2.686 1233 D HA -0.194 4.446 4.640 0.000 0.000 0.235 1233 D C 1.177 177.451 176.300 -0.042 0.000 1.160 1233 D CA 1.028 55.024 54.000 -0.008 0.000 0.645 1233 D CB -1.229 39.556 40.800 -0.025 0.000 1.039 1233 D HN 0.924 nan 8.370 nan 0.000 0.423 1234 A N -0.494 122.296 122.820 -0.051 0.000 2.121 1234 A HA -0.073 4.247 4.320 0.000 0.000 0.218 1234 A C 2.261 179.806 177.584 -0.065 0.000 1.154 1234 A CA 1.480 53.464 52.037 -0.089 0.000 0.679 1234 A CB 0.169 19.115 19.000 -0.090 0.000 0.795 1234 A HN 0.295 nan 8.150 nan 0.000 0.458 1235 S N -1.056 114.621 115.700 -0.039 0.000 2.503 1235 S HA -0.024 4.446 4.470 0.000 0.000 0.217 1235 S C 1.790 176.376 174.600 -0.024 0.000 0.999 1235 S CA 1.208 59.394 58.200 -0.024 0.000 0.914 1235 S CB 0.044 63.242 63.200 -0.003 0.000 0.782 1235 S HN 0.881 nan 8.310 nan 0.000 0.520 1236 T N -1.063 113.466 114.554 -0.042 0.000 2.971 1236 T HA 0.231 4.581 4.350 0.000 0.000 0.252 1236 T C 0.450 175.108 174.700 -0.069 0.000 1.022 1236 T CA -0.272 61.795 62.100 -0.054 0.000 0.980 1236 T CB -0.058 68.755 68.868 -0.092 0.000 1.044 1236 T HN 0.131 nan 8.240 nan 0.000 0.501 1237 Q N 1.397 121.157 119.800 -0.066 0.000 2.311 1237 Q HA 0.358 4.698 4.340 0.000 0.000 0.272 1237 Q C -0.732 175.249 176.000 -0.031 0.000 1.012 1237 Q CA -0.466 55.307 55.803 -0.050 0.000 0.891 1237 Q CB 1.195 29.920 28.738 -0.020 0.000 1.201 1237 Q HN 0.337 nan 8.270 nan 0.000 0.391 1238 L N 5.412 126.617 121.223 -0.031 0.000 2.367 1238 L HA 0.268 4.608 4.340 0.000 0.000 0.275 1238 L C -2.391 174.473 176.870 -0.010 0.000 1.129 1238 L CA -1.476 53.347 54.840 -0.028 0.000 0.839 1238 L CB 0.621 42.654 42.059 -0.042 0.000 1.133 1238 L HN 0.375 nan 8.230 nan 0.000 0.453 1239 P HA -0.034 nan 4.420 nan 0.000 0.264 1239 P C 0.427 177.726 177.300 -0.002 0.000 1.193 1239 P CA -0.128 62.976 63.100 0.007 0.000 0.763 1239 P CB 0.640 32.338 31.700 -0.004 0.000 0.810 1240 L N 4.705 125.934 121.223 0.009 0.000 2.081 1240 L HA -0.237 4.103 4.340 0.000 0.000 0.212 1240 L C 2.001 178.864 176.870 -0.012 0.000 1.080 1240 L CA 2.455 57.290 54.840 -0.009 0.000 0.754 1240 L CB -1.339 40.712 42.059 -0.014 0.000 0.893 1240 L HN 0.391 nan 8.230 nan 0.000 0.433 1241 S N -1.975 113.719 115.700 -0.009 0.000 2.474 1241 S HA -0.192 4.278 4.470 0.000 0.000 0.235 1241 S C 1.723 176.313 174.600 -0.016 0.000 0.997 1241 S CA 1.014 59.208 58.200 -0.011 0.000 0.949 1241 S CB -0.475 62.721 63.200 -0.008 0.000 0.766 1241 S HN 0.712 nan 8.310 nan 0.000 0.517 1242 Q N -0.279 119.503 119.800 -0.029 0.000 2.392 1242 Q HA 0.300 4.640 4.340 0.000 0.000 0.203 1242 Q C 1.730 177.691 176.000 -0.067 0.000 0.917 1242 Q CA 0.005 55.774 55.803 -0.056 0.000 0.939 1242 Q CB -0.108 28.583 28.738 -0.077 0.000 1.063 1242 Q HN 0.446 nan 8.270 nan 0.000 0.516 1243 L N 1.534 122.738 121.223 -0.032 0.000 2.012 1243 L HA -0.221 4.119 4.340 0.000 0.000 0.210 1243 L C 2.199 179.088 176.870 0.031 0.000 1.073 1243 L CA 1.960 56.794 54.840 -0.011 0.000 0.748 1243 L CB -0.361 41.707 42.059 0.015 0.000 0.891 1243 L HN 0.213 nan 8.230 nan 0.000 0.431 1244 E N -0.993 119.258 120.200 0.085 0.000 2.058 1244 E HA -0.231 4.119 4.350 0.000 0.000 0.194 1244 E C 2.063 178.752 176.600 0.149 0.000 0.997 1244 E CA 1.306 57.830 56.400 0.207 0.000 0.801 1244 E CB -0.512 29.293 29.700 0.174 0.000 0.746 1244 E HN 0.622 nan 8.360 nan 0.000 0.450 1245 G N 1.376 110.202 108.800 0.044 0.000 2.418 1245 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 1245 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 1245 G C 1.553 176.396 174.900 -0.095 0.000 1.158 1245 G CA 0.771 45.868 45.100 -0.005 0.000 0.771 1245 G HN 0.213 nan 8.290 nan 0.000 0.545 1246 I N 1.074 121.523 120.570 -0.201 0.000 2.226 1246 I HA -0.087 4.084 4.170 0.000 0.000 0.245 1246 I C 2.815 178.851 176.117 -0.135 0.000 1.100 1246 I CA 0.852 61.970 61.300 -0.303 0.000 1.374 1246 I CB -0.938 36.876 38.000 -0.310 0.000 1.057 1246 I HN 0.194 nan 8.210 nan 0.000 0.413 1247 I N 0.617 121.102 120.570 -0.142 0.000 2.179 1247 I HA -0.297 3.873 4.170 0.000 0.000 0.242 1247 I C 2.587 178.487 176.117 -0.362 0.000 1.088 1247 I CA 1.369 62.502 61.300 -0.279 0.000 1.357 1247 I CB -0.360 37.371 38.000 -0.449 0.000 1.051 1247 I HN 0.189 nan 8.210 nan 0.000 0.409 1248 E N 1.648 121.710 120.200 -0.231 0.000 2.058 1248 E HA -0.235 4.115 4.350 0.000 0.000 0.194 1248 E C 2.095 178.683 176.600 -0.019 0.000 0.997 1248 E CA 1.912 58.283 56.400 -0.048 0.000 0.801 1248 E CB -0.219 29.585 29.700 0.172 0.000 0.746 1248 E HN 0.414 nan 8.360 nan 0.000 0.450 1249 A N 1.214 124.053 122.820 0.031 0.000 1.877 1249 A HA -0.151 4.169 4.320 0.000 0.000 0.216 1249 A C 2.403 180.023 177.584 0.061 0.000 1.186 1249 A CA 1.906 54.013 52.037 0.117 0.000 0.620 1249 A CB -1.076 18.132 19.000 0.347 0.000 0.822 1249 A HN 0.548 nan 8.150 nan 0.000 0.443 1250 I N -2.727 117.856 120.570 0.021 0.000 2.394 1250 I HA -0.132 4.038 4.170 0.000 0.000 0.251 1250 I C 2.100 178.095 176.117 -0.203 0.000 1.136 1250 I CA 1.150 62.419 61.300 -0.052 0.000 1.425 1250 I CB -0.495 37.493 38.000 -0.019 0.000 1.079 1250 I HN 0.196 nan 8.210 nan 0.000 0.425 1251 L N 1.102 122.188 121.223 -0.228 0.000 2.093 1251 L HA -0.126 4.214 4.340 0.000 0.000 0.208 1251 L C 2.689 179.475 176.870 -0.141 0.000 1.085 1251 L CA 1.485 56.176 54.840 -0.248 0.000 0.755 1251 L CB -0.524 41.416 42.059 -0.198 0.000 0.904 1251 L HN 0.283 nan 8.230 nan 0.000 0.435 1252 E N 0.283 120.438 120.200 -0.075 0.000 2.072 1252 E HA -0.193 4.157 4.350 0.000 0.000 0.191 1252 E C 2.270 178.838 176.600 -0.053 0.000 0.985 1252 E CA 1.161 57.537 56.400 -0.041 0.000 0.801 1252 E CB -0.043 29.655 29.700 -0.003 0.000 0.750 1252 E HN 0.470 nan 8.360 nan 0.000 0.452 1253 I N 0.807 121.345 120.570 -0.053 0.000 2.252 1253 I HA -0.244 3.926 4.170 0.000 0.000 0.245 1253 I C 2.728 178.809 176.117 -0.060 0.000 1.102 1253 I CA 0.895 62.166 61.300 -0.049 0.000 1.385 1253 I CB -0.247 37.729 38.000 -0.039 0.000 1.064 1253 I HN 0.034 nan 8.210 nan 0.000 0.414 1254 R N 1.278 121.720 120.500 -0.096 0.000 2.083 1254 R HA -0.268 4.072 4.340 0.000 0.000 0.237 1254 R C 2.229 178.450 176.300 -0.132 0.000 1.137 1254 R CA 2.111 58.162 56.100 -0.082 0.000 0.951 1254 R CB -0.192 29.965 30.300 -0.238 0.000 0.851 1254 R HN 0.202 nan 8.270 nan 0.000 0.434 1255 E N 0.097 120.219 120.200 -0.129 0.000 2.038 1255 E HA -0.168 4.182 4.350 0.000 0.000 0.195 1255 E C 1.834 178.345 176.600 -0.148 0.000 1.000 1255 E CA 1.602 57.926 56.400 -0.128 0.000 0.803 1255 E CB -0.409 29.240 29.700 -0.085 0.000 0.750 1255 E HN 0.221 nan 8.360 nan 0.000 0.448 1256 V N -0.170 119.681 119.914 -0.105 0.000 2.667 1256 V HA -0.081 4.039 4.120 0.000 0.000 0.252 1256 V C 1.930 177.980 176.094 -0.073 0.000 1.065 1256 V CA 1.925 64.180 62.300 -0.076 0.000 1.083 1256 V CB -0.294 31.512 31.823 -0.029 0.000 0.692 1256 V HN 0.436 nan 8.190 nan 0.000 0.468 1257 A N -0.165 122.586 122.820 -0.115 0.000 2.030 1257 A HA -0.040 4.281 4.320 0.000 0.000 0.215 1257 A C 2.460 179.731 177.584 -0.522 0.000 1.164 1257 A CA 1.400 53.377 52.037 -0.101 0.000 0.697 1257 A CB -0.636 18.365 19.000 0.002 0.000 0.827 1257 A HN 0.790 nan 8.150 nan 0.000 0.457 1258 S N 1.929 117.137 115.700 -0.821 0.000 2.389 1258 S HA -0.344 4.126 4.470 0.000 0.000 0.231 1258 S C 1.878 176.025 174.600 -0.754 0.000 1.052 1258 S CA 1.893 59.367 58.200 -1.209 0.000 1.053 1258 S CB -0.714 62.151 63.200 -0.558 0.000 0.886 1258 S HN 0.788 nan 8.310 nan 0.000 0.456 1259 K N 0.273 120.321 120.400 -0.585 0.000 2.360 1259 K HA -0.082 4.238 4.320 0.000 0.000 0.201 1259 K C 1.234 177.493 176.600 -0.569 0.000 1.046 1259 K CA 1.336 57.285 56.287 -0.563 0.000 0.945 1259 K CB -0.531 31.561 32.500 -0.680 0.000 0.750 1259 K HN 0.615 nan 8.250 nan 0.000 0.464 1260 Y N 0.129 120.320 120.300 -0.182 0.000 2.462 1260 Y HA 0.172 4.722 4.550 -0.000 0.000 0.261 1260 Y C 0.088 176.029 175.900 0.068 0.000 1.146 1260 Y CA -0.981 57.084 58.100 -0.058 0.000 1.283 1260 Y CB 0.124 38.553 38.460 -0.051 0.000 1.090 1260 Y HN -0.084 nan 8.280 nan 0.000 0.526 1261 Y N 2.408 122.752 120.300 0.075 0.000 2.632 1261 Y HA -0.011 4.539 4.550 0.000 0.000 0.329 1261 Y C 0.504 176.424 175.900 0.033 0.000 1.174 1261 Y CA -0.794 57.334 58.100 0.047 0.000 1.469 1261 Y CB 0.344 38.818 38.460 0.023 0.000 1.242 1261 Y HN 0.100 nan 8.280 nan 0.000 0.540 1262 E N 1.600 121.911 120.200 0.185 0.000 2.390 1262 E HA 0.098 4.448 4.350 0.000 0.000 0.261 1262 E C -0.380 176.259 176.600 0.065 0.000 1.076 1262 E CA -0.085 56.373 56.400 0.098 0.000 0.905 1262 E CB 0.526 30.262 29.700 0.060 0.000 0.984 1262 E HN 0.397 nan 8.360 nan 0.000 0.427 1263 T N 2.838 117.418 114.554 0.044 0.000 2.817 1263 T HA 0.357 4.707 4.350 0.000 0.000 0.293 1263 T C 0.688 175.390 174.700 0.003 0.000 0.964 1263 T CA -0.556 61.559 62.100 0.026 0.000 1.085 1263 T CB -0.059 68.823 68.868 0.023 0.000 0.921 1263 T HN 0.362 nan 8.240 nan 0.000 0.502 1264 I N 0.000 120.562 120.570 -0.014 0.000 2.984 1264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1264 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 1264 I CB 0.000 37.957 38.000 -0.072 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494