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 1zha_1_A DATA FIRST_RESID 1002 DATA SEQUENCE EKFLVIAGPC AIESEELLLK VGEEIKRLSE KFKEVEFVFK SSFDKANRSS DATA SEQUENCE IHSFRGHGLE YGVKALRKVK EEFGLKITTD IHESWQAEPV AEVADIIQIP DATA SEQUENCE AFLCGQTDLL LAAAKTGRAV NVKKGQFLAP WDTKNVVEKL KFGGAKEIYL DATA SEQUENCE TERGTTFGYN NLVVDFRSLP IMKQWAKVIY DATHSVQLPG 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 0.000 176.675 176.600 0.124 0.000 1.382 1002 E CA 0.000 56.457 56.400 0.096 0.000 0.976 1002 E CB 0.000 29.756 29.700 0.094 0.000 0.812 1003 K N 2.976 123.442 120.400 0.110 0.000 2.416 1003 K HA 0.191 4.511 4.320 0.000 0.000 0.283 1003 K C -0.578 176.114 176.600 0.152 0.000 1.037 1003 K CA -0.171 56.190 56.287 0.123 0.000 0.995 1003 K CB 0.233 32.788 32.500 0.092 0.000 0.938 1003 K HN 0.475 nan 8.250 nan 0.000 0.475 1004 F N 5.001 124.953 119.950 0.003 0.000 2.484 1004 F HA 0.162 4.689 4.527 0.000 0.000 0.360 1004 F C -0.290 175.462 175.800 -0.080 0.000 1.101 1004 F CA -0.673 57.314 58.000 -0.022 0.000 1.251 1004 F CB 0.544 39.521 39.000 -0.039 0.000 1.132 1004 F HN 0.405 nan 8.300 nan 0.000 0.570 1005 L N 6.706 127.557 121.223 -0.619 0.000 2.289 1005 L HA 0.529 4.869 4.340 0.000 0.000 0.285 1005 L C -1.228 175.283 176.870 -0.598 0.000 1.049 1005 L CA -0.365 54.184 54.840 -0.486 0.000 0.804 1005 L CB 1.368 43.210 42.059 -0.362 0.000 1.195 1005 L HN 0.385 nan 8.230 nan 0.000 0.428 1006 V N 7.012 126.646 119.914 -0.466 0.000 2.376 1006 V HA 0.419 4.540 4.120 0.000 0.000 0.287 1006 V C -0.049 175.895 176.094 -0.250 0.000 1.015 1006 V CA -0.417 61.651 62.300 -0.387 0.000 0.834 1006 V CB 1.460 32.952 31.823 -0.552 0.000 1.001 1006 V HN 0.563 nan 8.190 nan 0.000 0.428 1007 I N 4.815 125.259 120.570 -0.210 0.000 2.312 1007 I HA 0.778 4.948 4.170 0.000 0.000 0.290 1007 I C 0.349 176.248 176.117 -0.363 0.000 1.008 1007 I CA -0.023 61.141 61.300 -0.227 0.000 1.226 1007 I CB 1.406 39.300 38.000 -0.178 0.000 1.371 1007 I HN 0.696 nan 8.210 nan 0.000 0.468 1008 A N 4.628 127.262 122.820 -0.310 0.000 2.587 1008 A HA 1.009 5.329 4.320 0.000 0.000 0.293 1008 A C -0.414 176.867 177.584 -0.505 0.000 1.087 1008 A CA -0.258 51.554 52.037 -0.375 0.000 0.692 1008 A CB 2.006 20.916 19.000 -0.151 0.000 1.291 1008 A HN 0.917 nan 8.150 nan 0.000 0.407 1009 G N -0.285 108.206 108.800 -0.515 0.000 2.352 1009 G HA2 0.485 4.445 3.960 0.000 0.000 0.302 1009 G HA3 0.485 4.445 3.960 0.000 0.000 0.302 1009 G C -3.564 171.102 174.900 -0.390 0.000 1.370 1009 G CA -0.227 44.470 45.100 -0.672 0.000 0.918 1009 G HN 0.743 nan 8.290 nan 0.000 0.610 1010 P HA 0.220 nan 4.420 nan 0.000 0.276 1010 P C 1.394 178.683 177.300 -0.018 0.000 1.230 1010 P CA 0.080 63.144 63.100 -0.059 0.000 0.776 1010 P CB 1.544 33.250 31.700 0.010 0.000 0.888 1011 C N 3.475 122.804 119.300 0.047 0.000 2.376 1011 C HA -0.066 4.394 4.460 0.000 0.000 0.275 1011 C C 1.264 176.329 174.990 0.125 0.000 1.200 1011 C CA 1.829 60.901 59.018 0.089 0.000 1.756 1011 C CB -1.357 26.451 27.740 0.113 0.000 2.050 1011 C HN 0.711 nan 8.230 nan 0.000 0.460 1012 A N -0.851 122.077 122.820 0.180 0.000 2.380 1012 A HA 0.711 5.031 4.320 0.000 0.000 0.315 1012 A C -0.385 177.376 177.584 0.295 0.000 1.101 1012 A CA -0.599 51.587 52.037 0.248 0.000 0.771 1012 A CB 0.549 19.773 19.000 0.373 0.000 1.287 1012 A HN 0.404 nan 8.150 nan 0.000 0.436 1013 I N 2.299 123.079 120.570 0.350 0.000 2.268 1013 I HA 0.030 4.200 4.170 0.000 0.000 0.298 1013 I C 0.895 177.325 176.117 0.521 0.000 1.185 1013 I CA 0.241 61.786 61.300 0.408 0.000 1.548 1013 I CB -0.231 38.039 38.000 0.451 0.000 1.492 1013 I HN 0.849 nan 8.210 nan 0.000 0.711 1014 E N 2.589 123.025 120.200 0.394 0.000 2.204 1014 E HA -0.112 4.238 4.350 0.000 0.000 0.195 1014 E C 0.561 177.402 176.600 0.401 0.000 0.990 1014 E CA 0.749 57.338 56.400 0.315 0.000 0.821 1014 E CB 0.097 29.848 29.700 0.084 0.000 0.750 1014 E HN 0.700 nan 8.360 nan 0.000 0.477 1015 S N -1.451 114.457 115.700 0.347 0.000 2.597 1015 S HA 0.112 4.582 4.470 0.000 0.000 0.274 1015 S C 0.103 174.873 174.600 0.283 0.000 1.132 1015 S CA -0.886 57.496 58.200 0.304 0.000 0.835 1015 S CB 1.525 64.822 63.200 0.161 0.000 1.092 1015 S HN 0.064 nan 8.310 nan 0.000 0.457 1016 E N 0.508 120.859 120.200 0.252 0.000 2.204 1016 E HA -0.138 4.213 4.350 0.000 0.000 0.194 1016 E C 1.569 178.218 176.600 0.082 0.000 0.989 1016 E CA 1.243 57.702 56.400 0.098 0.000 0.824 1016 E CB -0.053 29.630 29.700 -0.027 0.000 0.756 1016 E HN 0.726 nan 8.360 nan 0.000 0.477 1017 E N 0.224 120.478 120.200 0.090 0.000 2.047 1017 E HA -0.208 4.142 4.350 0.000 0.000 0.191 1017 E C 2.195 178.831 176.600 0.061 0.000 0.987 1017 E CA 0.924 57.361 56.400 0.063 0.000 0.799 1017 E CB -0.070 29.662 29.700 0.053 0.000 0.752 1017 E HN 0.265 nan 8.360 nan 0.000 0.449 1018 L N 0.778 122.042 121.223 0.068 0.000 2.042 1018 L HA -0.181 4.159 4.340 0.000 0.000 0.210 1018 L C 2.124 179.037 176.870 0.072 0.000 1.076 1018 L CA 1.451 56.308 54.840 0.029 0.000 0.749 1018 L CB -0.539 41.533 42.059 0.022 0.000 0.893 1018 L HN 0.184 nan 8.230 nan 0.000 0.432 1019 L N -0.683 120.626 121.223 0.144 0.000 2.012 1019 L HA -0.222 4.119 4.340 0.000 0.000 0.210 1019 L C 2.463 179.394 176.870 0.102 0.000 1.073 1019 L CA 1.848 56.821 54.840 0.221 0.000 0.748 1019 L CB -0.891 41.280 42.059 0.186 0.000 0.891 1019 L HN 0.276 nan 8.230 nan 0.000 0.431 1020 L N -1.077 120.200 121.223 0.090 0.000 2.141 1020 L HA -0.230 4.110 4.340 0.000 0.000 0.209 1020 L C 2.575 179.507 176.870 0.104 0.000 1.094 1020 L CA 1.135 56.083 54.840 0.179 0.000 0.763 1020 L CB -0.509 41.644 42.059 0.157 0.000 0.908 1020 L HN 0.295 nan 8.230 nan 0.000 0.437 1021 K N 0.164 120.592 120.400 0.047 0.000 2.025 1021 K HA -0.138 4.182 4.320 0.000 0.000 0.207 1021 K C 1.997 178.566 176.600 -0.052 0.000 1.049 1021 K CA 1.365 57.649 56.287 -0.004 0.000 0.933 1021 K CB 0.075 32.566 32.500 -0.015 0.000 0.714 1021 K HN 0.068 nan 8.250 nan 0.000 0.438 1022 V N 0.526 120.437 119.914 -0.006 0.000 2.427 1022 V HA -0.129 3.991 4.120 0.000 0.000 0.248 1022 V C 2.382 178.476 176.094 0.000 0.000 1.051 1022 V CA 1.996 64.308 62.300 0.020 0.000 1.048 1022 V CB -0.819 31.065 31.823 0.102 0.000 0.666 1022 V HN 0.580 nan 8.190 nan 0.000 0.456 1023 G N -0.390 108.381 108.800 -0.048 0.000 2.442 1023 G HA2 -0.318 3.643 3.960 0.000 0.000 0.219 1023 G HA3 -0.318 3.643 3.960 0.000 0.000 0.219 1023 G C 1.511 175.766 174.900 -1.075 0.000 1.141 1023 G CA 1.049 45.865 45.100 -0.474 0.000 0.763 1023 G HN 0.587 nan 8.290 nan 0.000 0.554 1024 E N 0.131 119.721 120.200 -1.017 0.000 2.058 1024 E HA -0.198 4.152 4.350 0.000 0.000 0.194 1024 E C 2.296 178.621 176.600 -0.458 0.000 0.997 1024 E CA 1.455 57.349 56.400 -0.843 0.000 0.801 1024 E CB -0.127 29.412 29.700 -0.268 0.000 0.746 1024 E HN 0.416 nan 8.360 nan 0.000 0.450 1025 E N 0.713 120.733 120.200 -0.299 0.000 2.072 1025 E HA -0.140 4.210 4.350 0.000 0.000 0.191 1025 E C 1.914 178.368 176.600 -0.244 0.000 0.985 1025 E CA 1.253 57.531 56.400 -0.203 0.000 0.801 1025 E CB -0.256 29.368 29.700 -0.127 0.000 0.750 1025 E HN 0.423 nan 8.360 nan 0.000 0.452 1026 I N 0.225 120.633 120.570 -0.269 0.000 2.315 1026 I HA -0.229 3.941 4.170 0.000 0.000 0.248 1026 I C 2.265 178.112 176.117 -0.450 0.000 1.117 1026 I CA 1.123 62.224 61.300 -0.333 0.000 1.404 1026 I CB -0.276 37.646 38.000 -0.130 0.000 1.071 1026 I HN 0.083 nan 8.210 nan 0.000 0.419 1027 K N 1.589 121.753 120.400 -0.394 0.000 2.057 1027 K HA -0.210 4.110 4.320 0.000 0.000 0.207 1027 K C 2.203 178.663 176.600 -0.234 0.000 1.049 1027 K CA 1.561 57.678 56.287 -0.283 0.000 0.931 1027 K CB -0.329 32.013 32.500 -0.263 0.000 0.714 1027 K HN 0.087 nan 8.250 nan 0.000 0.440 1028 R N 0.069 120.430 120.500 -0.232 0.000 2.081 1028 R HA -0.061 4.279 4.340 0.000 0.000 0.235 1028 R C 2.143 178.320 176.300 -0.206 0.000 1.131 1028 R CA 1.623 57.619 56.100 -0.174 0.000 0.960 1028 R CB -0.279 29.934 30.300 -0.145 0.000 0.856 1028 R HN 0.250 nan 8.270 nan 0.000 0.436 1029 L N 0.610 121.669 121.223 -0.272 0.000 2.156 1029 L HA -0.100 4.240 4.340 0.000 0.000 0.208 1029 L C 2.559 179.289 176.870 -0.234 0.000 1.095 1029 L CA 1.303 56.008 54.840 -0.226 0.000 0.770 1029 L CB -0.434 41.536 42.059 -0.148 0.000 0.914 1029 L HN 0.343 nan 8.230 nan 0.000 0.439 1030 S N -0.925 114.495 115.700 -0.465 0.000 2.423 1030 S HA -0.125 4.345 4.470 0.000 0.000 0.231 1030 S C 1.734 176.359 174.600 0.043 0.000 1.014 1030 S CA 0.673 58.801 58.200 -0.120 0.000 0.965 1030 S CB -0.174 62.961 63.200 -0.108 0.000 0.785 1030 S HN 0.370 nan 8.310 nan 0.000 0.495 1031 E N 1.592 121.757 120.200 -0.057 0.000 2.158 1031 E HA 0.026 4.376 4.350 0.000 0.000 0.191 1031 E C 1.907 178.465 176.600 -0.070 0.000 0.982 1031 E CA 0.798 57.175 56.400 -0.039 0.000 0.823 1031 E CB -0.182 29.483 29.700 -0.059 0.000 0.766 1031 E HN 0.746 nan 8.360 nan 0.000 0.468 1032 K N -0.032 120.267 120.400 -0.169 0.000 2.029 1032 K HA 0.015 4.335 4.320 0.000 0.000 0.205 1032 K C 0.370 176.804 176.600 -0.277 0.000 1.042 1032 K CA 0.370 56.459 56.287 -0.330 0.000 0.949 1032 K CB 0.020 32.130 32.500 -0.649 0.000 0.740 1032 K HN -0.063 nan 8.250 nan 0.000 0.442 1033 F N 2.526 122.565 119.950 0.149 0.000 2.626 1033 F HA 0.198 4.726 4.527 0.000 0.000 0.353 1033 F C 0.915 176.843 175.800 0.215 0.000 1.230 1033 F CA -0.384 57.737 58.000 0.201 0.000 1.298 1033 F CB 0.597 39.783 39.000 0.310 0.000 1.670 1033 F HN -0.017 nan 8.300 nan 0.000 0.633 1034 K N 0.957 121.504 120.400 0.244 0.000 2.362 1034 K HA -0.140 4.180 4.320 0.000 0.000 0.200 1034 K C 1.896 178.606 176.600 0.183 0.000 1.046 1034 K CA 0.889 57.289 56.287 0.189 0.000 0.952 1034 K CB 0.039 32.606 32.500 0.111 0.000 0.753 1034 K HN 0.507 nan 8.250 nan 0.000 0.466 1035 E N 0.706 121.023 120.200 0.194 0.000 2.502 1035 E HA -0.020 4.330 4.350 0.000 0.000 0.194 1035 E C -0.097 176.592 176.600 0.149 0.000 1.062 1035 E CA 0.259 56.748 56.400 0.150 0.000 0.867 1035 E CB 0.186 29.962 29.700 0.127 0.000 0.888 1035 E HN -0.088 nan 8.360 nan 0.000 0.510 1036 V N 1.493 121.509 119.914 0.169 0.000 2.581 1036 V HA 0.225 4.345 4.120 0.000 0.000 0.303 1036 V C -0.200 175.902 176.094 0.013 0.000 1.041 1036 V CA -0.860 61.463 62.300 0.039 0.000 0.907 1036 V CB 1.799 33.529 31.823 -0.154 0.000 0.994 1036 V HN 0.163 nan 8.190 nan 0.000 0.442 1037 E N 3.485 123.637 120.200 -0.079 0.000 2.055 1037 E HA 0.385 4.735 4.350 0.000 0.000 0.274 1037 E C -1.419 175.111 176.600 -0.117 0.000 0.949 1037 E CA -0.462 55.932 56.400 -0.010 0.000 0.775 1037 E CB 0.589 30.291 29.700 0.004 0.000 1.097 1037 E HN 0.506 nan 8.360 nan 0.000 0.404 1038 F N 2.991 122.972 119.950 0.051 0.000 2.384 1038 F HA 0.291 4.818 4.527 0.001 0.000 0.338 1038 F C 0.034 175.850 175.800 0.028 0.000 1.103 1038 F CA -0.448 57.572 58.000 0.034 0.000 1.157 1038 F CB 1.407 40.444 39.000 0.061 0.000 1.167 1038 F HN 0.145 nan 8.300 nan 0.000 0.529 1039 V N 4.588 124.600 119.914 0.164 0.000 2.525 1039 V HA 0.212 4.332 4.120 0.000 0.000 0.299 1039 V C -0.767 175.398 176.094 0.119 0.000 1.034 1039 V CA -1.037 61.331 62.300 0.113 0.000 0.863 1039 V CB 1.558 33.381 31.823 -0.001 0.000 0.999 1039 V HN 0.539 nan 8.190 nan 0.000 0.423 1040 F N 5.780 125.751 119.950 0.034 0.000 2.467 1040 F HA 0.512 5.039 4.527 0.000 0.000 0.362 1040 F C 0.303 176.098 175.800 -0.008 0.000 1.090 1040 F CA 0.278 58.282 58.000 0.007 0.000 1.202 1040 F CB 0.479 39.494 39.000 0.024 0.000 1.113 1040 F HN 0.385 nan 8.300 nan 0.000 0.541 1041 K N 4.739 124.812 120.400 -0.544 0.000 2.316 1041 K HA 0.590 4.910 4.320 0.000 0.000 0.251 1041 K C -1.644 174.730 176.600 -0.375 0.000 0.934 1041 K CA -0.461 55.634 56.287 -0.319 0.000 0.802 1041 K CB 1.841 34.153 32.500 -0.312 0.000 1.171 1041 K HN 0.671 nan 8.250 nan 0.000 0.426 1042 S N 1.361 117.026 115.700 -0.059 0.000 2.583 1042 S HA 0.271 4.741 4.470 0.000 0.000 0.294 1042 S C -1.681 172.992 174.600 0.122 0.000 1.121 1042 S CA -0.533 57.689 58.200 0.037 0.000 0.910 1042 S CB 0.960 64.247 63.200 0.144 0.000 1.102 1042 S HN 0.512 nan 8.310 nan 0.000 0.451 1043 S N 3.662 119.417 115.700 0.092 0.000 2.513 1043 S HA 0.328 4.798 4.470 0.000 0.000 0.276 1043 S C 0.902 175.543 174.600 0.068 0.000 1.254 1043 S CA -0.538 57.668 58.200 0.010 0.000 1.053 1043 S CB 0.151 63.330 63.200 -0.035 0.000 0.958 1043 S HN 0.689 nan 8.310 nan 0.000 0.491 1044 F N 0.601 120.648 119.950 0.161 0.000 2.710 1044 F HA 0.420 4.947 4.527 0.000 0.000 0.298 1044 F C 0.398 176.255 175.800 0.094 0.000 1.137 1044 F CA -0.366 57.732 58.000 0.164 0.000 1.444 1044 F CB -0.082 39.013 39.000 0.158 0.000 1.111 1044 F HN 0.451 nan 8.300 nan 0.000 0.580 1045 D N 0.169 120.370 120.400 -0.332 0.000 2.937 1045 D HA 0.229 4.870 4.640 0.000 0.000 0.215 1045 D C -1.552 174.532 176.300 -0.360 0.000 1.274 1045 D CA -0.624 53.206 54.000 -0.283 0.000 0.869 1045 D CB 1.255 41.937 40.800 -0.196 0.000 1.675 1045 D HN -0.165 nan 8.370 nan 0.000 0.538 1046 K N 2.942 123.167 120.400 -0.293 0.000 2.296 1046 K HA 0.542 4.862 4.320 0.000 0.000 0.257 1046 K C 0.342 176.774 176.600 -0.280 0.000 1.088 1046 K CA -0.409 55.741 56.287 -0.229 0.000 0.980 1046 K CB 1.068 33.497 32.500 -0.119 0.000 1.430 1046 K HN 0.457 nan 8.250 nan 0.000 0.441 1047 A N 2.882 125.442 122.820 -0.433 0.000 2.235 1047 A HA -0.096 4.224 4.320 0.000 0.000 0.208 1047 A C 0.651 178.150 177.584 -0.142 0.000 1.172 1047 A CA 0.667 52.489 52.037 -0.359 0.000 0.786 1047 A CB -0.569 18.065 19.000 -0.610 0.000 0.804 1047 A HN 0.752 nan 8.150 nan 0.000 0.479 1048 N N -1.223 117.435 118.700 -0.070 0.000 2.588 1048 N HA 0.163 4.904 4.740 0.000 0.000 0.298 1048 N C -0.457 175.080 175.510 0.045 0.000 1.718 1048 N CA -0.631 52.439 53.050 0.033 0.000 0.888 1048 N CB 0.452 39.050 38.487 0.185 0.000 1.389 1048 N HN -0.076 nan 8.380 nan 0.000 0.491 1049 R N 0.136 120.635 120.500 -0.002 0.000 2.734 1049 R HA 0.167 4.507 4.340 0.000 0.000 0.266 1049 R C 0.851 177.163 176.300 0.021 0.000 1.044 1049 R CA 0.001 56.111 56.100 0.016 0.000 1.128 1049 R CB 0.374 30.675 30.300 0.002 0.000 1.010 1049 R HN 0.302 nan 8.270 nan 0.000 0.461 1050 S N 0.513 116.235 115.700 0.036 0.000 2.356 1050 S HA -0.115 4.355 4.470 0.000 0.000 0.223 1050 S C 1.082 175.681 174.600 -0.002 0.000 1.032 1050 S CA 1.239 59.454 58.200 0.026 0.000 1.005 1050 S CB -0.013 63.209 63.200 0.037 0.000 0.867 1050 S HN 0.650 nan 8.310 nan 0.000 0.449 1051 S N -0.161 115.538 115.700 -0.000 0.000 2.565 1051 S HA 0.400 4.870 4.470 0.000 0.000 0.290 1051 S C 0.669 175.225 174.600 -0.074 0.000 1.150 1051 S CA -0.721 57.460 58.200 -0.031 0.000 1.058 1051 S CB 1.016 64.228 63.200 0.021 0.000 1.032 1051 S HN 0.167 nan 8.310 nan 0.000 0.510 1052 I N 3.737 124.195 120.570 -0.187 0.000 2.756 1052 I HA -0.000 4.170 4.170 0.000 0.000 0.262 1052 I C 1.297 177.295 176.117 -0.198 0.000 1.225 1052 I CA 1.717 62.880 61.300 -0.227 0.000 1.472 1052 I CB -0.330 37.474 38.000 -0.326 0.000 1.094 1052 I HN 0.835 nan 8.210 nan 0.000 0.454 1053 H N -1.376 117.700 119.070 0.009 0.000 2.539 1053 H HA 0.294 4.850 4.556 0.000 0.000 0.269 1053 H C 1.067 176.416 175.328 0.035 0.000 0.980 1053 H CA -0.107 55.952 56.048 0.019 0.000 1.152 1053 H CB 0.147 29.920 29.762 0.019 0.000 1.407 1053 H HN 0.178 nan 8.280 nan 0.000 0.564 1054 S N 0.588 116.359 115.700 0.119 0.000 2.632 1054 S HA 0.064 4.534 4.470 0.000 0.000 0.267 1054 S C -0.230 174.444 174.600 0.123 0.000 1.276 1054 S CA -0.761 57.510 58.200 0.119 0.000 0.998 1054 S CB 0.696 63.948 63.200 0.086 0.000 0.953 1054 S HN 0.219 nan 8.310 nan 0.000 0.547 1055 F N 1.791 121.741 119.950 0.000 0.000 2.538 1055 F HA 0.177 4.704 4.527 0.000 0.000 0.371 1055 F C 1.306 177.081 175.800 -0.042 0.000 1.087 1055 F CA 0.260 58.244 58.000 -0.028 0.000 1.250 1055 F CB 0.402 39.385 39.000 -0.028 0.000 1.110 1055 F HN 0.552 nan 8.300 nan 0.000 0.570 1056 R N 3.003 123.016 120.500 -0.812 0.000 2.167 1056 R HA 0.467 4.807 4.340 0.000 0.000 0.195 1056 R C 0.512 176.250 176.300 -0.936 0.000 1.027 1056 R CA 0.190 55.903 56.100 -0.646 0.000 1.114 1056 R CB 0.330 30.410 30.300 -0.366 0.000 1.075 1056 R HN 0.890 nan 8.270 nan 0.000 0.538 1057 G N -0.795 107.177 108.800 -1.381 0.000 2.356 1057 G HA2 -0.043 3.917 3.960 0.000 0.000 0.288 1057 G HA3 -0.043 3.917 3.960 0.000 0.000 0.288 1057 G C -1.187 173.332 174.900 -0.634 0.000 1.302 1057 G CA -0.839 43.699 45.100 -0.935 0.000 0.887 1057 G HN 0.313 nan 8.290 nan 0.000 0.521 1058 H N 0.052 119.112 119.070 -0.017 0.000 2.528 1058 H HA 0.516 5.072 4.556 0.000 0.000 0.282 1058 H C 1.068 176.430 175.328 0.057 0.000 1.097 1058 H CA 0.885 56.896 56.048 -0.061 0.000 1.121 1058 H CB 0.745 30.274 29.762 -0.388 0.000 1.590 1058 H HN 1.686 nan 8.280 nan 0.000 0.553 1059 G N 0.327 109.252 108.800 0.208 0.000 2.663 1059 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 1059 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 1059 G C 0.233 175.287 174.900 0.257 0.000 1.246 1059 G CA -0.300 44.941 45.100 0.234 0.000 0.795 1059 G HN 0.191 nan 8.290 nan 0.000 0.627 1060 L N 0.855 122.136 121.223 0.096 0.000 2.017 1060 L HA 0.018 4.358 4.340 0.000 0.000 0.208 1060 L C 2.439 179.228 176.870 -0.135 0.000 1.073 1060 L CA 3.255 57.895 54.840 -0.332 0.000 0.745 1060 L CB -0.990 40.814 42.059 -0.425 0.000 0.894 1060 L HN 1.018 nan 8.230 nan 0.000 0.432 1061 E N -1.064 119.146 120.200 0.018 0.000 2.049 1061 E HA -0.343 4.007 4.350 0.000 0.000 0.198 1061 E C 2.255 178.907 176.600 0.086 0.000 1.007 1061 E CA 2.052 58.481 56.400 0.047 0.000 0.809 1061 E CB -0.502 29.248 29.700 0.084 0.000 0.749 1061 E HN 0.555 nan 8.360 nan 0.000 0.450 1062 Y N 0.425 120.759 120.300 0.056 0.000 2.145 1062 Y HA -0.137 4.413 4.550 0.000 0.000 0.286 1062 Y C 2.111 178.073 175.900 0.104 0.000 1.145 1062 Y CA 2.115 60.266 58.100 0.084 0.000 1.148 1062 Y CB -0.714 37.826 38.460 0.135 0.000 0.981 1062 Y HN 0.138 nan 8.280 nan 0.000 0.507 1063 G N -0.489 108.489 108.800 0.295 0.000 2.459 1063 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 1063 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 1063 G C 1.696 176.655 174.900 0.099 0.000 1.183 1063 G CA 1.523 46.784 45.100 0.268 0.000 0.776 1063 G HN 0.358 nan 8.290 nan 0.000 0.552 1064 V N 0.980 120.899 119.914 0.008 0.000 2.392 1064 V HA -0.183 3.937 4.120 0.000 0.000 0.249 1064 V C 2.671 178.743 176.094 -0.036 0.000 1.059 1064 V CA 2.322 64.611 62.300 -0.017 0.000 1.051 1064 V CB -0.434 31.349 31.823 -0.067 0.000 0.658 1064 V HN 0.479 nan 8.190 nan 0.000 0.455 1065 K N 0.354 120.706 120.400 -0.079 0.000 2.057 1065 K HA -0.170 4.151 4.320 0.000 0.000 0.207 1065 K C 2.182 178.688 176.600 -0.157 0.000 1.049 1065 K CA 1.589 57.802 56.287 -0.123 0.000 0.931 1065 K CB -0.330 32.071 32.500 -0.165 0.000 0.714 1065 K HN 0.420 nan 8.250 nan 0.000 0.440 1066 A N 1.201 123.895 122.820 -0.210 0.000 1.898 1066 A HA -0.086 4.234 4.320 0.000 0.000 0.216 1066 A C 2.108 179.655 177.584 -0.062 0.000 1.181 1066 A CA 1.184 53.119 52.037 -0.170 0.000 0.620 1066 A CB -0.568 18.337 19.000 -0.159 0.000 0.819 1066 A HN 0.320 nan 8.150 nan 0.000 0.442 1067 L N -1.007 120.219 121.223 0.005 0.000 2.083 1067 L HA -0.160 4.180 4.340 0.000 0.000 0.209 1067 L C 2.769 179.625 176.870 -0.023 0.000 1.083 1067 L CA 1.666 56.527 54.840 0.036 0.000 0.752 1067 L CB -0.443 41.688 42.059 0.119 0.000 0.899 1067 L HN 0.487 nan 8.230 nan 0.000 0.433 1068 R N 0.754 121.234 120.500 -0.034 0.000 2.096 1068 R HA -0.224 4.116 4.340 0.000 0.000 0.235 1068 R C 2.314 178.566 176.300 -0.079 0.000 1.127 1068 R CA 1.513 57.586 56.100 -0.046 0.000 0.968 1068 R CB -0.018 30.254 30.300 -0.046 0.000 0.861 1068 R HN 0.023 nan 8.270 nan 0.000 0.440 1069 K N 0.209 120.548 120.400 -0.101 0.000 2.097 1069 K HA -0.065 4.255 4.320 0.000 0.000 0.206 1069 K C 1.747 178.249 176.600 -0.163 0.000 1.049 1069 K CA 1.526 57.735 56.287 -0.131 0.000 0.933 1069 K CB -0.275 32.148 32.500 -0.128 0.000 0.717 1069 K HN 0.091 nan 8.250 nan 0.000 0.442 1070 V N 1.102 120.927 119.914 -0.149 0.000 2.307 1070 V HA -0.203 3.917 4.120 0.000 0.000 0.245 1070 V C 2.456 178.497 176.094 -0.089 0.000 1.045 1070 V CA 2.101 64.311 62.300 -0.149 0.000 1.024 1070 V CB -0.480 31.086 31.823 -0.428 0.000 0.651 1070 V HN 0.442 nan 8.190 nan 0.000 0.449 1071 K N 0.188 120.538 120.400 -0.082 0.000 2.057 1071 K HA -0.250 4.070 4.320 0.000 0.000 0.207 1071 K C 2.221 178.786 176.600 -0.058 0.000 1.049 1071 K CA 1.986 58.254 56.287 -0.032 0.000 0.931 1071 K CB -0.124 32.370 32.500 -0.010 0.000 0.714 1071 K HN 0.603 nan 8.250 nan 0.000 0.440 1072 E N 0.519 120.659 120.200 -0.101 0.000 2.072 1072 E HA -0.230 4.120 4.350 0.000 0.000 0.191 1072 E C 1.870 178.354 176.600 -0.192 0.000 0.985 1072 E CA 1.239 57.568 56.400 -0.119 0.000 0.801 1072 E CB 0.061 29.691 29.700 -0.116 0.000 0.750 1072 E HN 0.401 nan 8.360 nan 0.000 0.452 1073 E N -1.222 118.779 120.200 -0.332 0.000 2.112 1073 E HA -0.102 4.248 4.350 0.000 0.000 0.190 1073 E C 1.028 177.210 176.600 -0.696 0.000 0.979 1073 E CA 0.820 56.861 56.400 -0.598 0.000 0.814 1073 E CB 0.127 29.273 29.700 -0.922 0.000 0.762 1073 E HN 0.281 nan 8.360 nan 0.000 0.460 1074 F N -1.101 118.792 119.950 -0.094 0.000 2.706 1074 F HA 0.359 4.886 4.527 0.000 0.000 0.308 1074 F C 1.288 177.055 175.800 -0.055 0.000 1.095 1074 F CA 0.363 58.314 58.000 -0.083 0.000 1.244 1074 F CB 1.004 39.936 39.000 -0.114 0.000 1.063 1074 F HN 0.065 nan 8.300 nan 0.000 0.582 1075 G N 1.546 110.386 108.800 0.066 0.000 2.249 1075 G HA2 -0.275 3.685 3.960 0.000 0.000 0.273 1075 G HA3 -0.275 3.685 3.960 0.000 0.000 0.273 1075 G C -0.279 174.672 174.900 0.085 0.000 1.036 1075 G CA -0.126 45.007 45.100 0.056 0.000 0.824 1075 G HN 0.131 nan 8.290 nan 0.000 0.504 1076 L N -0.231 121.054 121.223 0.102 0.000 2.360 1076 L HA 0.536 4.876 4.340 0.000 0.000 0.271 1076 L C 1.001 177.939 176.870 0.112 0.000 1.057 1076 L CA -0.754 54.157 54.840 0.118 0.000 0.803 1076 L CB 1.135 43.272 42.059 0.129 0.000 1.207 1076 L HN 0.149 nan 8.230 nan 0.000 0.445 1077 K N 2.151 122.630 120.400 0.131 0.000 2.258 1077 K HA 0.429 4.749 4.320 0.000 0.000 0.264 1077 K C -0.753 175.935 176.600 0.147 0.000 1.007 1077 K CA -0.332 56.024 56.287 0.115 0.000 0.941 1077 K CB 0.777 33.337 32.500 0.101 0.000 0.966 1077 K HN 0.310 nan 8.250 nan 0.000 0.480 1078 I N 0.941 121.587 120.570 0.127 0.000 2.689 1078 I HA 0.263 4.433 4.170 0.000 0.000 0.299 1078 I C -0.029 176.161 176.117 0.122 0.000 1.059 1078 I CA -0.411 60.987 61.300 0.163 0.000 1.055 1078 I CB 1.961 40.049 38.000 0.147 0.000 1.243 1078 I HN 0.574 nan 8.210 nan 0.000 0.425 1079 T N 3.046 117.678 114.554 0.129 0.000 2.933 1079 T HA 0.637 4.987 4.350 0.000 0.000 0.305 1079 T C -1.004 173.760 174.700 0.106 0.000 1.092 1079 T CA -0.218 61.935 62.100 0.089 0.000 1.008 1079 T CB 1.711 70.606 68.868 0.045 0.000 1.102 1079 T HN 0.842 nan 8.240 nan 0.000 0.469 1080 T N 2.306 116.920 114.554 0.100 0.000 2.840 1080 T HA 0.538 4.888 4.350 0.000 0.000 0.317 1080 T C -2.035 172.683 174.700 0.030 0.000 1.401 1080 T CA -0.725 61.436 62.100 0.103 0.000 1.028 1080 T CB 1.466 70.469 68.868 0.225 0.000 1.317 1080 T HN 0.792 nan 8.240 nan 0.000 0.495 1081 D N 2.633 122.982 120.400 -0.086 0.000 2.193 1081 D HA 0.517 5.157 4.640 0.000 0.000 0.249 1081 D C 0.281 176.306 176.300 -0.459 0.000 1.034 1081 D CA -0.643 53.212 54.000 -0.241 0.000 0.902 1081 D CB 1.111 41.753 40.800 -0.264 0.000 1.182 1081 D HN 0.778 nan 8.370 nan 0.000 0.436 1082 I N -2.333 117.959 120.570 -0.464 0.000 2.648 1082 I HA 0.396 4.566 4.170 0.000 0.000 0.304 1082 I C 0.009 175.678 176.117 -0.746 0.000 1.009 1082 I CA -0.862 60.157 61.300 -0.468 0.000 1.114 1082 I CB 2.115 39.999 38.000 -0.193 0.000 1.293 1082 I HN 0.326 nan 8.210 nan 0.000 0.449 1083 H N 1.889 120.910 119.070 -0.083 0.000 3.255 1083 H HA 0.448 5.005 4.556 0.000 0.000 0.256 1083 H C -0.403 174.896 175.328 -0.047 0.000 1.049 1083 H CA 0.012 56.023 56.048 -0.062 0.000 1.202 1083 H CB 1.135 30.867 29.762 -0.050 0.000 1.497 1083 H HN 0.667 nan 8.280 nan 0.000 0.503 1084 E N 0.009 120.170 120.200 -0.064 0.000 2.390 1084 E HA 0.258 4.609 4.350 0.000 0.000 0.277 1084 E C 0.119 176.622 176.600 -0.161 0.000 0.939 1084 E CA -0.379 55.992 56.400 -0.048 0.000 0.769 1084 E CB 2.615 32.370 29.700 0.091 0.000 1.251 1084 E HN -0.153 nan 8.360 nan 0.000 0.450 1085 S N 1.423 117.123 115.700 -0.001 0.000 2.380 1085 S HA -0.189 4.281 4.470 0.000 0.000 0.229 1085 S C 1.585 176.201 174.600 0.025 0.000 1.043 1085 S CA 1.943 60.156 58.200 0.022 0.000 1.038 1085 S CB -0.297 62.958 63.200 0.092 0.000 0.872 1085 S HN 0.747 nan 8.310 nan 0.000 0.456 1086 W N 1.945 123.274 121.300 0.049 0.000 2.421 1086 W HA -0.109 4.551 4.660 0.000 0.000 0.270 1086 W C 1.206 177.749 176.519 0.040 0.000 1.233 1086 W CA 0.857 58.226 57.345 0.040 0.000 1.226 1086 W CB -0.845 28.637 29.460 0.037 0.000 1.121 1086 W HN 0.418 nan 8.180 nan 0.000 0.579 1087 Q N 0.888 120.250 119.800 -0.730 0.000 2.378 1087 Q HA 0.019 4.359 4.340 0.000 0.000 0.205 1087 Q C 2.682 178.534 176.000 -0.247 0.000 0.954 1087 Q CA 1.210 56.598 55.803 -0.691 0.000 0.901 1087 Q CB -0.306 27.958 28.738 -0.789 0.000 0.981 1087 Q HN 0.320 nan 8.270 nan 0.000 0.483 1088 A N 1.769 124.504 122.820 -0.142 0.000 1.883 1088 A HA -0.288 4.032 4.320 0.000 0.000 0.217 1088 A C 1.973 179.545 177.584 -0.019 0.000 1.186 1088 A CA 1.743 53.746 52.037 -0.057 0.000 0.624 1088 A CB -0.485 18.500 19.000 -0.025 0.000 0.822 1088 A HN 0.425 nan 8.150 nan 0.000 0.444 1089 E N -0.410 119.796 120.200 0.010 0.000 2.017 1089 E HA -0.153 4.197 4.350 0.000 0.000 0.193 1089 E C -0.460 176.151 176.600 0.018 0.000 0.997 1089 E CA 1.422 57.840 56.400 0.029 0.000 0.804 1089 E CB -0.595 29.140 29.700 0.059 0.000 0.757 1089 E HN 0.491 nan 8.360 nan 0.000 0.448 1090 P HA -0.131 nan 4.420 nan 0.000 0.215 1090 P C 1.668 178.948 177.300 -0.035 0.000 1.153 1090 P CA 1.077 64.177 63.100 -0.000 0.000 0.853 1090 P CB -0.040 31.669 31.700 0.015 0.000 0.788 1091 V N 1.021 120.898 119.914 -0.061 0.000 2.407 1091 V HA -0.204 3.916 4.120 0.000 0.000 0.248 1091 V C 2.817 178.914 176.094 0.005 0.000 1.055 1091 V CA 2.070 64.347 62.300 -0.037 0.000 1.049 1091 V CB -1.706 30.112 31.823 -0.008 0.000 0.662 1091 V HN 0.110 nan 8.190 nan 0.000 0.455 1092 A N -0.802 122.022 122.820 0.007 0.000 2.125 1092 A HA -0.238 4.082 4.320 0.000 0.000 0.219 1092 A C 2.133 179.729 177.584 0.020 0.000 1.156 1092 A CA 1.638 53.686 52.037 0.019 0.000 0.671 1092 A CB -0.477 18.535 19.000 0.019 0.000 0.794 1092 A HN 0.635 nan 8.150 nan 0.000 0.459 1093 E N -1.286 118.922 120.200 0.013 0.000 2.204 1093 E HA -0.075 4.275 4.350 0.000 0.000 0.194 1093 E C 1.657 178.265 176.600 0.014 0.000 0.989 1093 E CA 1.216 57.623 56.400 0.012 0.000 0.824 1093 E CB 0.059 29.762 29.700 0.005 0.000 0.756 1093 E HN 0.429 nan 8.360 nan 0.000 0.477 1094 V N -0.630 119.296 119.914 0.020 0.000 3.359 1094 V HA 0.336 4.456 4.120 0.000 0.000 0.245 1094 V C 0.079 176.202 176.094 0.048 0.000 1.247 1094 V CA 0.405 62.722 62.300 0.028 0.000 1.145 1094 V CB 0.868 32.706 31.823 0.025 0.000 0.906 1094 V HN 0.116 nan 8.190 nan 0.000 0.464 1095 A N 0.670 123.523 122.820 0.055 0.000 2.404 1095 A HA 0.269 4.589 4.320 0.000 0.000 0.273 1095 A C 0.832 178.452 177.584 0.060 0.000 1.144 1095 A CA 0.226 52.304 52.037 0.069 0.000 0.806 1095 A CB -0.050 18.996 19.000 0.076 0.000 1.080 1095 A HN 0.541 nan 8.150 nan 0.000 0.509 1096 D N 1.703 122.142 120.400 0.065 0.000 2.194 1096 D HA 0.034 4.675 4.640 0.000 0.000 0.204 1096 D C 0.161 176.500 176.300 0.064 0.000 0.964 1096 D CA 1.416 55.454 54.000 0.062 0.000 0.846 1096 D CB 0.256 41.096 40.800 0.066 0.000 0.962 1096 D HN 0.574 nan 8.370 nan 0.000 0.490 1097 I N 1.519 122.124 120.570 0.057 0.000 2.447 1097 I HA 0.266 4.436 4.170 0.000 0.000 0.287 1097 I C -0.416 175.729 176.117 0.046 0.000 1.023 1097 I CA -0.614 60.718 61.300 0.053 0.000 1.083 1097 I CB 2.681 40.685 38.000 0.007 0.000 1.245 1097 I HN -0.301 nan 8.210 nan 0.000 0.434 1098 I N 5.737 126.334 120.570 0.045 0.000 2.325 1098 I HA 0.224 4.394 4.170 0.000 0.000 0.291 1098 I C 0.139 176.259 176.117 0.006 0.000 1.019 1098 I CA -0.281 61.034 61.300 0.025 0.000 1.302 1098 I CB 1.262 39.273 38.000 0.017 0.000 1.401 1098 I HN 0.603 nan 8.210 nan 0.000 0.485 1099 Q N 6.540 126.329 119.800 -0.018 0.000 2.243 1099 Q HA 0.411 4.751 4.340 0.000 0.000 0.252 1099 Q C -1.138 174.803 176.000 -0.099 0.000 0.909 1099 Q CA -0.688 55.085 55.803 -0.050 0.000 0.922 1099 Q CB 1.395 30.108 28.738 -0.041 0.000 1.215 1099 Q HN 0.485 nan 8.270 nan 0.000 0.427 1100 I N 6.439 126.952 120.570 -0.095 0.000 2.330 1100 I HA 0.346 4.516 4.170 0.000 0.000 0.289 1100 I C -2.192 173.846 176.117 -0.131 0.000 1.001 1100 I CA -2.655 58.582 61.300 -0.104 0.000 1.193 1100 I CB 0.898 38.863 38.000 -0.060 0.000 1.345 1100 I HN 0.548 nan 8.210 nan 0.000 0.461 1101 P HA 0.054 nan 4.420 nan 0.000 0.267 1101 P C 0.660 177.871 177.300 -0.149 0.000 1.200 1101 P CA 0.092 63.100 63.100 -0.154 0.000 0.772 1101 P CB 0.877 32.541 31.700 -0.061 0.000 0.855 1102 A N 2.426 125.078 122.820 -0.279 0.000 1.892 1102 A HA -0.224 4.096 4.320 0.000 0.000 0.218 1102 A C 1.673 179.224 177.584 -0.055 0.000 1.188 1102 A CA 1.780 53.642 52.037 -0.292 0.000 0.631 1102 A CB -1.651 17.057 19.000 -0.486 0.000 0.822 1102 A HN 0.510 nan 8.150 nan 0.000 0.447 1103 F N -0.332 119.647 119.950 0.048 0.000 2.451 1103 F HA 0.029 4.556 4.527 0.000 0.000 0.299 1103 F C 1.605 177.513 175.800 0.181 0.000 1.101 1103 F CA 0.500 58.621 58.000 0.201 0.000 1.436 1103 F CB -0.441 38.626 39.000 0.112 0.000 1.074 1103 F HN 0.103 nan 8.300 nan 0.000 0.553 1104 L N -0.659 120.717 121.223 0.256 0.000 2.728 1104 L HA 0.088 4.428 4.340 0.000 0.000 0.238 1104 L C 1.987 178.924 176.870 0.111 0.000 1.143 1104 L CA -0.027 54.908 54.840 0.158 0.000 0.937 1104 L CB -0.703 41.414 42.059 0.097 0.000 1.225 1104 L HN 0.238 nan 8.230 nan 0.000 0.507 1105 C N -1.297 118.074 119.300 0.119 0.000 2.413 1105 C HA 0.012 4.472 4.460 0.000 0.000 0.292 1105 C C 2.070 177.107 174.990 0.078 0.000 1.435 1105 C CA 0.533 59.586 59.018 0.059 0.000 1.791 1105 C CB -1.681 26.056 27.740 -0.005 0.000 1.784 1105 C HN 0.550 nan 8.230 nan 0.000 0.548 1106 G N -1.086 107.789 108.800 0.126 0.000 3.159 1106 G HA2 0.182 4.142 3.960 0.000 0.000 0.232 1106 G HA3 0.182 4.142 3.960 0.000 0.000 0.232 1106 G C 0.555 175.477 174.900 0.037 0.000 1.116 1106 G CA -0.112 45.036 45.100 0.080 0.000 0.767 1106 G HN 0.533 nan 8.290 nan 0.000 0.547 1107 Q N 1.474 121.299 119.800 0.041 0.000 2.359 1107 Q HA 0.149 4.490 4.340 0.000 0.000 0.249 1107 Q C 1.304 177.311 176.000 0.013 0.000 1.181 1107 Q CA 0.048 55.866 55.803 0.024 0.000 0.897 1107 Q CB 0.673 29.432 28.738 0.034 0.000 1.424 1107 Q HN 0.152 nan 8.270 nan 0.000 0.478 1108 T N 1.742 116.296 114.554 -0.000 0.000 2.653 1108 T HA -0.184 4.166 4.350 0.000 0.000 0.268 1108 T C 0.926 175.631 174.700 0.008 0.000 1.035 1108 T CA 1.749 63.843 62.100 -0.009 0.000 1.154 1108 T CB 0.080 68.930 68.868 -0.031 0.000 0.862 1108 T HN 0.490 nan 8.240 nan 0.000 0.441 1109 D N 0.632 121.042 120.400 0.017 0.000 2.144 1109 D HA -0.027 4.614 4.640 0.000 0.000 0.199 1109 D C 2.042 178.361 176.300 0.032 0.000 0.984 1109 D CA 0.545 54.564 54.000 0.032 0.000 0.834 1109 D CB -0.414 40.410 40.800 0.040 0.000 0.955 1109 D HN 0.196 nan 8.370 nan 0.000 0.465 1110 L N 0.576 121.813 121.223 0.023 0.000 2.056 1110 L HA -0.080 4.260 4.340 0.000 0.000 0.207 1110 L C 2.234 179.109 176.870 0.008 0.000 1.078 1110 L CA 1.206 56.052 54.840 0.009 0.000 0.749 1110 L CB -0.412 41.648 42.059 0.002 0.000 0.901 1110 L HN -0.012 nan 8.230 nan 0.000 0.433 1111 L N -1.650 119.581 121.223 0.013 0.000 2.017 1111 L HA -0.233 4.107 4.340 0.000 0.000 0.208 1111 L C 2.407 179.298 176.870 0.035 0.000 1.073 1111 L CA 0.718 55.569 54.840 0.018 0.000 0.745 1111 L CB -0.651 41.417 42.059 0.016 0.000 0.894 1111 L HN 0.264 nan 8.230 nan 0.000 0.432 1112 L N -0.094 121.157 121.223 0.046 0.000 2.083 1112 L HA -0.150 4.190 4.340 0.000 0.000 0.209 1112 L C 2.748 179.652 176.870 0.055 0.000 1.083 1112 L CA 2.002 56.883 54.840 0.069 0.000 0.752 1112 L CB -1.319 40.789 42.059 0.083 0.000 0.899 1112 L HN 0.180 nan 8.230 nan 0.000 0.433 1113 A N -0.918 121.927 122.820 0.042 0.000 1.902 1113 A HA -0.120 4.200 4.320 0.000 0.000 0.217 1113 A C 2.476 180.074 177.584 0.025 0.000 1.181 1113 A CA 1.748 53.806 52.037 0.034 0.000 0.623 1113 A CB -0.798 18.218 19.000 0.026 0.000 0.818 1113 A HN 0.394 nan 8.150 nan 0.000 0.443 1114 A N -0.170 122.660 122.820 0.017 0.000 1.898 1114 A HA 0.218 4.538 4.320 0.000 0.000 0.216 1114 A C 2.514 180.115 177.584 0.028 0.000 1.181 1114 A CA 1.933 53.979 52.037 0.015 0.000 0.620 1114 A CB -1.050 17.955 19.000 0.008 0.000 0.819 1114 A HN 1.051 nan 8.150 nan 0.000 0.442 1115 A N 1.079 123.921 122.820 0.036 0.000 1.908 1115 A HA -0.207 4.113 4.320 0.000 0.000 0.218 1115 A C 2.043 179.648 177.584 0.035 0.000 1.181 1115 A CA 2.003 54.065 52.037 0.041 0.000 0.627 1115 A CB -0.572 18.461 19.000 0.056 0.000 0.818 1115 A HN 0.714 nan 8.150 nan 0.000 0.445 1116 K N 0.102 120.524 120.400 0.035 0.000 2.555 1116 K HA -0.049 4.272 4.320 0.000 0.000 0.193 1116 K C 1.349 177.964 176.600 0.025 0.000 1.032 1116 K CA 1.467 57.771 56.287 0.028 0.000 1.004 1116 K CB -0.611 31.907 32.500 0.031 0.000 0.804 1116 K HN 0.480 nan 8.250 nan 0.000 0.496 1117 T N -3.127 111.443 114.554 0.027 0.000 3.023 1117 T HA 0.149 4.499 4.350 0.000 0.000 0.266 1117 T C 1.649 176.365 174.700 0.025 0.000 1.093 1117 T CA 0.624 62.739 62.100 0.026 0.000 1.129 1117 T CB -0.152 68.731 68.868 0.025 0.000 0.899 1117 T HN 0.479 nan 8.240 nan 0.000 0.491 1118 G N 1.385 110.200 108.800 0.026 0.000 2.175 1118 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 1118 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 1118 G C 0.274 175.195 174.900 0.034 0.000 0.982 1118 G CA -0.172 44.944 45.100 0.026 0.000 0.641 1118 G HN 0.610 nan 8.290 nan 0.000 0.527 1119 R N 0.689 121.212 120.500 0.039 0.000 2.577 1119 R HA 0.737 5.077 4.340 0.000 0.000 0.269 1119 R C 0.858 177.197 176.300 0.064 0.000 1.084 1119 R CA 0.180 56.310 56.100 0.050 0.000 1.163 1119 R CB 0.315 30.643 30.300 0.048 0.000 1.100 1119 R HN 0.680 nan 8.270 nan 0.000 0.547 1120 A N 0.946 123.820 122.820 0.089 0.000 2.386 1120 A HA 0.395 4.715 4.320 0.000 0.000 0.248 1120 A C -0.281 177.379 177.584 0.128 0.000 1.082 1120 A CA -0.313 51.803 52.037 0.133 0.000 0.789 1120 A CB 0.531 19.665 19.000 0.224 0.000 1.025 1120 A HN 0.343 nan 8.150 nan 0.000 0.490 1121 V N 2.242 122.246 119.914 0.150 0.000 2.588 1121 V HA 0.377 4.498 4.120 0.000 0.000 0.304 1121 V C -0.535 175.664 176.094 0.175 0.000 1.042 1121 V CA -0.807 61.563 62.300 0.117 0.000 0.877 1121 V CB 1.807 33.672 31.823 0.069 0.000 0.996 1121 V HN 0.930 nan 8.190 nan 0.000 0.425 1122 N N 3.658 122.425 118.700 0.112 0.000 2.443 1122 N HA 0.495 5.235 4.740 0.000 0.000 0.269 1122 N C -1.180 174.335 175.510 0.009 0.000 0.985 1122 N CA -0.259 52.849 53.050 0.096 0.000 0.921 1122 N CB 1.850 40.338 38.487 0.002 0.000 1.195 1122 N HN 0.381 nan 8.380 nan 0.000 0.492 1123 V N 4.210 124.130 119.914 0.009 0.000 2.370 1123 V HA 0.354 4.474 4.120 0.000 0.000 0.279 1123 V C 0.238 176.272 176.094 -0.100 0.000 1.029 1123 V CA -0.831 61.443 62.300 -0.044 0.000 0.870 1123 V CB 1.123 32.933 31.823 -0.021 0.000 0.984 1123 V HN 0.475 nan 8.190 nan 0.000 0.451 1124 K N 3.919 124.219 120.400 -0.167 0.000 2.339 1124 K HA 0.192 4.512 4.320 0.000 0.000 0.286 1124 K C 0.071 176.536 176.600 -0.225 0.000 1.050 1124 K CA -0.254 55.886 56.287 -0.245 0.000 0.956 1124 K CB 0.808 33.108 32.500 -0.333 0.000 0.990 1124 K HN 0.633 nan 8.250 nan 0.000 0.475 1125 K N 1.693 121.957 120.400 -0.226 0.000 2.412 1125 K HA 0.086 4.406 4.320 0.000 0.000 0.284 1125 K C 0.308 176.683 176.600 -0.376 0.000 1.046 1125 K CA -0.119 56.019 56.287 -0.247 0.000 0.999 1125 K CB 0.404 32.782 32.500 -0.204 0.000 0.941 1125 K HN 0.691 nan 8.250 nan 0.000 0.474 1126 G N 3.244 111.727 108.800 -0.529 0.000 2.391 1126 G HA2 -0.103 3.857 3.960 0.000 0.000 0.234 1126 G HA3 -0.103 3.857 3.960 0.000 0.000 0.234 1126 G C 0.184 174.556 174.900 -0.880 0.000 1.284 1126 G CA -0.395 44.119 45.100 -0.977 0.000 0.873 1126 G HN 0.824 nan 8.290 nan 0.000 0.549 1127 Q N 0.689 120.124 119.800 -0.608 0.000 2.439 1127 Q HA -0.057 4.284 4.340 0.000 0.000 0.211 1127 Q C 1.641 177.539 176.000 -0.171 0.000 0.978 1127 Q CA 1.458 57.108 55.803 -0.255 0.000 0.897 1127 Q CB -0.190 28.547 28.738 -0.003 0.000 0.956 1127 Q HN 0.842 nan 8.270 nan 0.000 0.483 1128 F N -3.039 116.921 119.950 0.017 0.000 2.721 1128 F HA 0.342 4.869 4.527 0.000 0.000 0.301 1128 F C 0.297 176.073 175.800 -0.039 0.000 1.096 1128 F CA -0.895 57.107 58.000 0.003 0.000 1.308 1128 F CB 0.151 39.164 39.000 0.023 0.000 1.086 1128 F HN -0.113 nan 8.300 nan 0.000 0.587 1129 L N 2.231 123.273 121.223 -0.301 0.000 2.292 1129 L HA 0.715 5.055 4.340 0.000 0.000 0.284 1129 L C 0.273 176.991 176.870 -0.253 0.000 1.065 1129 L CA -1.139 53.593 54.840 -0.179 0.000 0.806 1129 L CB 0.841 42.733 42.059 -0.279 0.000 1.175 1129 L HN 0.212 nan 8.230 nan 0.000 0.431 1130 A N 6.368 129.000 122.820 -0.312 0.000 2.351 1130 A HA 0.512 4.832 4.320 0.000 0.000 0.257 1130 A C -1.773 175.398 177.584 -0.688 0.000 1.087 1130 A CA -0.991 50.643 52.037 -0.672 0.000 0.798 1130 A CB -0.183 18.210 19.000 -1.011 0.000 1.033 1130 A HN 0.765 nan 8.150 nan 0.000 0.488 1131 P HA -0.169 nan 4.420 nan 0.000 0.215 1131 P C 0.988 178.297 177.300 0.014 0.000 1.153 1131 P CA 2.005 64.929 63.100 -0.292 0.000 0.853 1131 P CB -0.144 31.434 31.700 -0.203 0.000 0.788 1132 W N -0.355 121.083 121.300 0.230 0.000 2.525 1132 W HA 0.017 4.678 4.660 0.001 0.000 0.259 1132 W C 0.792 177.360 176.519 0.082 0.000 1.253 1132 W CA 0.605 58.139 57.345 0.314 0.000 1.262 1132 W CB -1.769 27.820 29.460 0.214 0.000 1.122 1132 W HN -0.108 nan 8.180 nan 0.000 0.607 1133 D N 0.813 121.215 120.400 0.004 0.000 2.349 1133 D HA -0.064 4.576 4.640 0.000 0.000 0.224 1133 D C 1.870 178.104 176.300 -0.110 0.000 1.029 1133 D CA 1.551 55.535 54.000 -0.026 0.000 0.879 1133 D CB -0.165 40.621 40.800 -0.024 0.000 0.906 1133 D HN 0.370 nan 8.370 nan 0.000 0.528 1134 T N -2.192 112.309 114.554 -0.088 0.000 3.088 1134 T HA -0.015 4.335 4.350 0.000 0.000 0.259 1134 T C 1.726 176.179 174.700 -0.412 0.000 1.122 1134 T CA 0.232 62.275 62.100 -0.095 0.000 1.095 1134 T CB 0.336 69.288 68.868 0.139 0.000 0.930 1134 T HN 0.031 nan 8.240 nan 0.000 0.508 1135 K N 1.518 121.373 120.400 -0.907 0.000 2.032 1135 K HA -0.149 4.171 4.320 0.000 0.000 0.209 1135 K C 1.919 178.155 176.600 -0.607 0.000 1.048 1135 K CA 1.583 57.017 56.287 -1.422 0.000 0.927 1135 K CB -0.184 31.374 32.500 -1.569 0.000 0.712 1135 K HN 0.215 nan 8.250 nan 0.000 0.441 1136 N N 0.362 118.839 118.700 -0.372 0.000 2.331 1136 N HA -0.103 4.637 4.740 0.000 0.000 0.180 1136 N C 1.722 177.139 175.510 -0.154 0.000 1.019 1136 N CA 0.843 53.766 53.050 -0.211 0.000 0.881 1136 N CB -0.054 38.346 38.487 -0.144 0.000 0.972 1136 N HN 0.032 nan 8.380 nan 0.000 0.435 1137 V N 0.555 120.380 119.914 -0.150 0.000 2.358 1137 V HA -0.139 3.981 4.120 0.000 0.000 0.246 1137 V C 2.390 178.445 176.094 -0.064 0.000 1.047 1137 V CA 1.077 63.328 62.300 -0.082 0.000 1.035 1137 V CB -0.435 31.354 31.823 -0.058 0.000 0.658 1137 V HN 0.044 nan 8.190 nan 0.000 0.452 1138 V N -0.073 119.784 119.914 -0.095 0.000 2.358 1138 V HA -0.266 3.854 4.120 0.000 0.000 0.246 1138 V C 2.453 178.533 176.094 -0.023 0.000 1.047 1138 V CA 2.205 64.485 62.300 -0.034 0.000 1.035 1138 V CB -0.553 31.265 31.823 -0.007 0.000 0.658 1138 V HN 0.655 nan 8.190 nan 0.000 0.452 1139 E N 0.355 120.514 120.200 -0.068 0.000 2.085 1139 E HA -0.274 4.076 4.350 0.000 0.000 0.194 1139 E C 2.276 178.891 176.600 0.025 0.000 0.994 1139 E CA 1.503 57.889 56.400 -0.023 0.000 0.801 1139 E CB -0.030 29.630 29.700 -0.067 0.000 0.743 1139 E HN 0.581 nan 8.360 nan 0.000 0.453 1140 K N 0.200 120.589 120.400 -0.020 0.000 2.026 1140 K HA -0.146 4.174 4.320 0.000 0.000 0.208 1140 K C 2.350 179.002 176.600 0.088 0.000 1.048 1140 K CA 1.298 57.581 56.287 -0.007 0.000 0.929 1140 K CB -0.184 32.289 32.500 -0.046 0.000 0.713 1140 K HN 0.203 nan 8.250 nan 0.000 0.439 1141 L N 1.246 122.504 121.223 0.058 0.000 2.046 1141 L HA -0.225 4.115 4.340 0.000 0.000 0.208 1141 L C 2.382 179.306 176.870 0.090 0.000 1.077 1141 L CA 1.442 56.324 54.840 0.069 0.000 0.747 1141 L CB -0.351 41.734 42.059 0.044 0.000 0.896 1141 L HN 0.170 nan 8.230 nan 0.000 0.432 1142 K N -0.594 119.858 120.400 0.088 0.000 2.057 1142 K HA -0.220 4.100 4.320 0.000 0.000 0.207 1142 K C 2.094 178.760 176.600 0.111 0.000 1.049 1142 K CA 1.593 57.929 56.287 0.080 0.000 0.931 1142 K CB -0.324 32.217 32.500 0.070 0.000 0.714 1142 K HN 0.143 nan 8.250 nan 0.000 0.440 1143 F N 1.270 121.217 119.950 -0.005 0.000 2.171 1143 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 1143 F C 1.912 177.713 175.800 0.001 0.000 1.090 1143 F CA 1.605 59.603 58.000 -0.003 0.000 1.293 1143 F CB -0.227 38.769 39.000 -0.007 0.000 1.013 1143 F HN -0.010 nan 8.300 nan 0.000 0.486 1144 G N -1.176 107.771 108.800 0.245 0.000 2.920 1144 G HA2 0.272 4.233 3.960 0.000 0.000 0.208 1144 G HA3 0.272 4.233 3.960 0.000 0.000 0.208 1144 G C 1.267 176.192 174.900 0.041 0.000 1.159 1144 G CA 0.395 45.581 45.100 0.143 0.000 0.784 1144 G HN 0.925 nan 8.290 nan 0.000 0.535 1145 G N -1.516 107.294 108.800 0.016 0.000 2.179 1145 G HA2 0.142 4.102 3.960 0.000 0.000 0.220 1145 G HA3 0.142 4.102 3.960 0.000 0.000 0.220 1145 G C 0.486 175.395 174.900 0.015 0.000 0.990 1145 G CA 0.082 45.181 45.100 -0.001 0.000 0.646 1145 G HN 1.276 nan 8.290 nan 0.000 0.517 1146 A N 0.066 122.904 122.820 0.030 0.000 2.488 1146 A HA 0.677 4.997 4.320 0.000 0.000 0.249 1146 A C 1.105 178.700 177.584 0.018 0.000 1.083 1146 A CA 1.179 53.234 52.037 0.029 0.000 0.768 1146 A CB 0.352 19.375 19.000 0.038 0.000 1.017 1146 A HN 0.405 nan 8.150 nan 0.000 0.496 1147 K N 0.699 121.106 120.400 0.013 0.000 2.365 1147 K HA 0.097 4.417 4.320 0.000 0.000 0.195 1147 K C 0.336 176.926 176.600 -0.017 0.000 1.079 1147 K CA 0.512 56.801 56.287 0.002 0.000 0.979 1147 K CB 0.568 33.072 32.500 0.006 0.000 0.929 1147 K HN 0.809 nan 8.250 nan 0.000 0.523 1148 E N 1.695 121.886 120.200 -0.015 0.000 2.186 1148 E HA 0.305 4.656 4.350 0.000 0.000 0.255 1148 E C -1.337 175.213 176.600 -0.084 0.000 0.881 1148 E CA -0.307 56.052 56.400 -0.069 0.000 0.752 1148 E CB 0.784 30.485 29.700 0.002 0.000 1.176 1148 E HN 0.041 nan 8.360 nan 0.000 0.421 1149 I N 4.310 124.761 120.570 -0.197 0.000 2.509 1149 I HA 0.384 4.555 4.170 0.000 0.000 0.293 1149 I C -1.123 174.824 176.117 -0.284 0.000 1.020 1149 I CA -0.881 60.345 61.300 -0.123 0.000 1.088 1149 I CB 1.293 39.276 38.000 -0.029 0.000 1.267 1149 I HN 0.500 nan 8.210 nan 0.000 0.430 1150 Y N 5.402 125.711 120.300 0.015 0.000 2.499 1150 Y HA 0.670 5.220 4.550 0.001 0.000 0.347 1150 Y C -0.551 175.348 175.900 -0.002 0.000 0.987 1150 Y CA -0.832 57.270 58.100 0.002 0.000 1.044 1150 Y CB 1.923 40.373 38.460 -0.016 0.000 1.245 1150 Y HN 0.258 nan 8.280 nan 0.000 0.461 1151 L N 2.428 123.745 121.223 0.156 0.000 2.356 1151 L HA 0.584 4.924 4.340 0.000 0.000 0.277 1151 L C -0.717 176.170 176.870 0.028 0.000 0.996 1151 L CA -0.567 54.318 54.840 0.074 0.000 0.822 1151 L CB 2.120 44.234 42.059 0.092 0.000 1.256 1151 L HN 0.642 nan 8.230 nan 0.000 0.413 1152 T N 1.202 115.725 114.554 -0.051 0.000 2.771 1152 T HA 0.226 4.576 4.350 0.000 0.000 0.281 1152 T C -0.328 174.284 174.700 -0.147 0.000 0.982 1152 T CA -0.436 61.594 62.100 -0.115 0.000 0.978 1152 T CB 1.542 70.269 68.868 -0.236 0.000 0.930 1152 T HN 0.412 nan 8.240 nan 0.000 0.447 1153 E N 2.778 122.919 120.200 -0.099 0.000 2.223 1153 E HA 0.266 4.616 4.350 0.000 0.000 0.282 1153 E C 0.447 176.938 176.600 -0.182 0.000 1.046 1153 E CA -0.543 55.796 56.400 -0.101 0.000 0.857 1153 E CB 0.425 30.133 29.700 0.013 0.000 1.055 1153 E HN 0.600 nan 8.360 nan 0.000 0.409 1154 R N 3.181 123.551 120.500 -0.217 0.000 2.642 1154 R HA 0.505 4.845 4.340 0.000 0.000 0.435 1154 R C 0.174 176.371 176.300 -0.173 0.000 1.046 1154 R CA -0.196 55.762 56.100 -0.236 0.000 1.103 1154 R CB 0.087 30.210 30.300 -0.296 0.000 1.425 1154 R HN 0.635 nan 8.270 nan 0.000 0.586 1155 G N -0.032 108.675 108.800 -0.156 0.000 2.699 1155 G HA2 -0.039 3.922 3.960 0.000 0.000 0.686 1155 G HA3 -0.039 3.922 3.960 0.000 0.000 0.686 1155 G C -0.860 173.957 174.900 -0.138 0.000 1.301 1155 G CA -0.440 44.580 45.100 -0.133 0.000 0.816 1155 G HN 0.211 nan 8.290 nan 0.000 0.595 1156 T N 0.798 115.290 114.554 -0.103 0.000 2.900 1156 T HA 0.657 5.007 4.350 0.000 0.000 0.295 1156 T C 0.395 175.108 174.700 0.022 0.000 1.044 1156 T CA -0.050 62.007 62.100 -0.071 0.000 0.995 1156 T CB 1.720 70.536 68.868 -0.088 0.000 1.072 1156 T HN 0.887 nan 8.240 nan 0.000 0.473 1157 T N 2.901 117.488 114.554 0.056 0.000 2.831 1157 T HA 0.176 4.527 4.350 0.000 0.000 0.291 1157 T C -0.766 174.032 174.700 0.164 0.000 0.981 1157 T CA 0.486 62.651 62.100 0.109 0.000 1.174 1157 T CB -0.463 68.472 68.868 0.112 0.000 0.929 1157 T HN 0.419 nan 8.240 nan 0.000 0.532 1158 F N 3.907 123.842 119.950 -0.025 0.000 2.691 1158 F HA 0.521 5.048 4.527 0.000 0.000 0.371 1158 F C 0.703 176.466 175.800 -0.062 0.000 1.159 1158 F CA 0.059 58.032 58.000 -0.046 0.000 1.174 1158 F CB -0.055 38.920 39.000 -0.041 0.000 1.419 1158 F HN 0.930 nan 8.300 nan 0.000 0.514 1159 G N 2.844 111.413 108.800 -0.386 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 -1.334 173.401 174.900 -0.274 0.000 1.302 1159 G CA -0.418 44.403 45.100 -0.464 0.000 0.903 1159 G HN 0.498 nan 8.290 nan 0.000 0.575 1160 Y N 1.643 121.915 120.300 -0.047 0.000 2.310 1160 Y HA 0.464 5.015 4.550 0.000 0.000 0.326 1160 Y C 1.457 177.371 175.900 0.024 0.000 1.151 1160 Y CA -0.460 57.638 58.100 -0.004 0.000 1.195 1160 Y CB 0.977 39.432 38.460 -0.008 0.000 1.210 1160 Y HN 0.646 nan 8.280 nan 0.000 0.483 1161 N N 1.858 120.693 118.700 0.224 0.000 2.721 1161 N HA -0.322 4.418 4.740 0.000 0.000 0.249 1161 N C -0.797 174.794 175.510 0.135 0.000 1.072 1161 N CA 1.026 54.166 53.050 0.151 0.000 0.710 1161 N CB -1.107 37.455 38.487 0.124 0.000 0.993 1161 N HN 0.888 nan 8.380 nan 0.000 0.547 1162 N N -0.420 118.365 118.700 0.141 0.000 2.504 1162 N HA 0.556 5.296 4.740 0.000 0.000 0.268 1162 N C -1.520 174.086 175.510 0.160 0.000 1.184 1162 N CA -0.544 52.596 53.050 0.149 0.000 0.875 1162 N CB 1.581 40.178 38.487 0.184 0.000 1.630 1162 N HN -0.017 nan 8.380 nan 0.000 0.486 1163 L N 1.932 123.227 121.223 0.120 0.000 2.370 1163 L HA 0.694 5.034 4.340 0.000 0.000 0.266 1163 L C -0.774 176.091 176.870 -0.009 0.000 1.002 1163 L CA -0.993 53.890 54.840 0.072 0.000 0.818 1163 L CB 2.083 44.158 42.059 0.027 0.000 1.325 1163 L HN 0.276 nan 8.230 nan 0.000 0.418 1164 V N 2.670 122.530 119.914 -0.091 0.000 2.769 1164 V HA 0.573 4.693 4.120 0.000 0.000 0.312 1164 V C -0.828 175.133 176.094 -0.221 0.000 1.061 1164 V CA -0.503 61.644 62.300 -0.254 0.000 0.931 1164 V CB 2.601 34.078 31.823 -0.577 0.000 1.010 1164 V HN 0.412 nan 8.190 nan 0.000 0.433 1165 V N 4.963 124.724 119.914 -0.255 0.000 2.333 1165 V HA 0.378 4.498 4.120 0.000 0.000 0.274 1165 V C -0.354 175.471 176.094 -0.449 0.000 1.028 1165 V CA -0.445 61.623 62.300 -0.387 0.000 0.851 1165 V CB 1.390 32.892 31.823 -0.535 0.000 1.000 1165 V HN 0.917 nan 8.190 nan 0.000 0.456 1166 D N 4.151 124.333 120.400 -0.362 0.000 2.456 1166 D HA 0.243 4.883 4.640 0.000 0.000 0.219 1166 D C 0.707 176.859 176.300 -0.246 0.000 1.126 1166 D CA -0.383 53.484 54.000 -0.221 0.000 0.890 1166 D CB 0.551 41.263 40.800 -0.147 0.000 1.025 1166 D HN 0.400 nan 8.370 nan 0.000 0.511 1167 F N 1.894 121.797 119.950 -0.079 0.000 2.583 1167 F HA -0.017 4.510 4.527 0.000 0.000 0.297 1167 F C 2.219 177.983 175.800 -0.060 0.000 1.131 1167 F CA 0.453 58.403 58.000 -0.083 0.000 1.467 1167 F CB 0.034 38.967 39.000 -0.110 0.000 1.097 1167 F HN 0.272 nan 8.300 nan 0.000 0.586 1168 R N -0.215 120.333 120.500 0.079 0.000 2.237 1168 R HA -0.122 4.219 4.340 0.000 0.000 0.219 1168 R C 2.454 178.772 176.300 0.030 0.000 1.080 1168 R CA 1.222 57.360 56.100 0.063 0.000 0.995 1168 R CB -0.521 29.826 30.300 0.078 0.000 0.875 1168 R HN 0.351 nan 8.270 nan 0.000 0.462 1169 S N 0.701 116.388 115.700 -0.021 0.000 2.399 1169 S HA -0.121 4.350 4.470 0.000 0.000 0.231 1169 S C 1.868 176.444 174.600 -0.040 0.000 1.022 1169 S CA 0.752 58.922 58.200 -0.049 0.000 0.983 1169 S CB -0.173 62.961 63.200 -0.109 0.000 0.803 1169 S HN 0.064 nan 8.310 nan 0.000 0.480 1170 L N 2.838 124.050 121.223 -0.018 0.000 1.970 1170 L HA 0.026 4.366 4.340 0.000 0.000 0.212 1170 L C -0.355 176.473 176.870 -0.070 0.000 1.071 1170 L CA 1.959 56.786 54.840 -0.022 0.000 0.751 1170 L CB -1.639 40.436 42.059 0.026 0.000 0.889 1170 L HN 0.292 nan 8.230 nan 0.000 0.432 1171 P HA -0.121 nan 4.420 nan 0.000 0.221 1171 P C 2.045 179.255 177.300 -0.150 0.000 1.150 1171 P CA 1.450 64.493 63.100 -0.095 0.000 0.800 1171 P CB 0.145 31.814 31.700 -0.052 0.000 0.787 1172 I N -0.458 120.041 120.570 -0.117 0.000 2.163 1172 I HA -0.199 3.971 4.170 0.000 0.000 0.240 1172 I C 2.757 178.594 176.117 -0.465 0.000 1.081 1172 I CA 1.547 62.746 61.300 -0.168 0.000 1.353 1172 I CB -0.654 37.376 38.000 0.050 0.000 1.054 1172 I HN -0.178 nan 8.210 nan 0.000 0.407 1173 M N 0.157 119.574 119.600 -0.305 0.000 2.296 1173 M HA -0.173 4.307 4.480 0.000 0.000 0.265 1173 M C 2.107 178.054 176.300 -0.589 0.000 1.064 1173 M CA 1.201 56.264 55.300 -0.396 0.000 1.109 1173 M CB -0.413 32.163 32.600 -0.040 0.000 1.396 1173 M HN 0.007 nan 8.290 nan 0.000 0.430 1174 K N 1.139 121.303 120.400 -0.394 0.000 2.360 1174 K HA -0.134 4.186 4.320 0.000 0.000 0.201 1174 K C 1.624 177.995 176.600 -0.381 0.000 1.046 1174 K CA 1.377 57.486 56.287 -0.296 0.000 0.945 1174 K CB -0.175 32.209 32.500 -0.193 0.000 0.750 1174 K HN 0.416 nan 8.250 nan 0.000 0.464 1175 Q N -1.275 118.126 119.800 -0.665 0.000 2.224 1175 Q HA -0.124 4.216 4.340 0.000 0.000 0.203 1175 Q C 0.592 176.405 176.000 -0.311 0.000 0.970 1175 Q CA 1.680 57.146 55.803 -0.563 0.000 0.865 1175 Q CB -0.042 28.212 28.738 -0.806 0.000 0.922 1175 Q HN 0.654 nan 8.270 nan 0.000 0.445 1176 W N -2.624 118.678 121.300 0.004 0.000 2.534 1176 W HA 0.702 5.361 4.660 -0.000 0.000 0.339 1176 W C -0.129 176.375 176.519 -0.025 0.000 0.961 1176 W CA -0.184 57.158 57.345 -0.004 0.000 1.545 1176 W CB 0.266 29.731 29.460 0.008 0.000 1.104 1176 W HN -0.114 nan 8.180 nan 0.000 0.538 1177 A N 0.642 123.498 122.820 0.061 0.000 2.566 1177 A HA 0.588 4.908 4.320 0.000 0.000 0.290 1177 A C -1.041 176.507 177.584 -0.059 0.000 1.071 1177 A CA -1.242 50.811 52.037 0.026 0.000 0.658 1177 A CB 0.907 19.977 19.000 0.116 0.000 1.285 1177 A HN 0.018 nan 8.150 nan 0.000 0.427 1178 K N 0.237 120.563 120.400 -0.122 0.000 2.237 1178 K HA 0.515 4.835 4.320 0.000 0.000 0.270 1178 K C -0.813 175.810 176.600 0.039 0.000 1.015 1178 K CA -0.188 56.051 56.287 -0.081 0.000 0.949 1178 K CB 1.184 33.568 32.500 -0.193 0.000 0.976 1178 K HN 0.377 nan 8.250 nan 0.000 0.472 1179 V N 4.553 124.497 119.914 0.050 0.000 2.459 1179 V HA 0.353 4.473 4.120 0.000 0.000 0.295 1179 V C -0.282 175.859 176.094 0.078 0.000 1.029 1179 V CA -0.894 61.442 62.300 0.060 0.000 0.874 1179 V CB 1.427 33.256 31.823 0.009 0.000 0.985 1179 V HN 0.572 nan 8.190 nan 0.000 0.438 1180 I N 4.174 124.787 120.570 0.072 0.000 2.474 1180 I HA 0.382 4.552 4.170 0.000 0.000 0.294 1180 I C -0.807 175.359 176.117 0.082 0.000 1.005 1180 I CA -0.863 60.461 61.300 0.040 0.000 1.113 1180 I CB 1.724 39.711 38.000 -0.021 0.000 1.289 1180 I HN 0.679 nan 8.210 nan 0.000 0.436 1181 Y N 4.961 125.272 120.300 0.017 0.000 2.335 1181 Y HA 0.323 4.873 4.550 0.000 0.000 0.339 1181 Y C -0.015 175.925 175.900 0.066 0.000 0.987 1181 Y CA -0.782 57.340 58.100 0.037 0.000 1.140 1181 Y CB 0.815 39.344 38.460 0.114 0.000 1.173 1181 Y HN 0.504 nan 8.280 nan 0.000 0.486 1182 D N 5.182 125.159 120.400 -0.705 0.000 2.393 1182 D HA 0.233 4.873 4.640 0.000 0.000 0.232 1182 D C 0.522 176.316 176.300 -0.844 0.000 1.192 1182 D CA 0.320 54.001 54.000 -0.532 0.000 0.882 1182 D CB 1.333 41.848 40.800 -0.475 0.000 1.038 1182 D HN 0.813 nan 8.370 nan 0.000 0.499 1183 A N 3.123 125.656 122.820 -0.479 0.000 2.119 1183 A HA -0.049 4.271 4.320 0.000 0.000 0.216 1183 A C 1.888 179.429 177.584 -0.071 0.000 1.152 1183 A CA 0.991 52.899 52.037 -0.216 0.000 0.708 1183 A CB 0.080 19.150 19.000 0.117 0.000 0.805 1183 A HN 0.560 nan 8.150 nan 0.000 0.460 1184 T N -1.045 113.446 114.554 -0.104 0.000 2.837 1184 T HA -0.004 4.346 4.350 0.000 0.000 0.248 1184 T C 1.665 176.235 174.700 -0.217 0.000 1.033 1184 T CA 1.535 63.533 62.100 -0.169 0.000 1.150 1184 T CB -0.416 68.280 68.868 -0.287 0.000 0.865 1184 T HN 0.699 nan 8.240 nan 0.000 0.425 1185 H N 0.951 119.990 119.070 -0.052 0.000 2.495 1185 H HA 0.170 4.727 4.556 0.000 0.000 0.287 1185 H C 2.369 177.643 175.328 -0.090 0.000 1.033 1185 H CA 0.896 56.893 56.048 -0.086 0.000 1.307 1185 H CB -0.023 29.641 29.762 -0.163 0.000 1.401 1185 H HN 0.175 nan 8.280 nan 0.000 0.555 1186 S N 0.246 115.930 115.700 -0.026 0.000 2.474 1186 S HA -0.087 4.384 4.470 0.000 0.000 0.235 1186 S C 1.919 176.545 174.600 0.043 0.000 0.997 1186 S CA 1.090 59.281 58.200 -0.015 0.000 0.949 1186 S CB -0.014 63.178 63.200 -0.013 0.000 0.766 1186 S HN 0.477 nan 8.310 nan 0.000 0.517 1187 V N -1.445 118.511 119.914 0.069 0.000 3.578 1187 V HA 0.309 4.430 4.120 0.000 0.000 0.290 1187 V C 0.214 176.371 176.094 0.105 0.000 1.376 1187 V CA -0.373 61.996 62.300 0.114 0.000 1.083 1187 V CB -0.396 31.539 31.823 0.187 0.000 0.911 1187 V HN 0.220 nan 8.190 nan 0.000 0.433 1188 Q N 1.161 121.007 119.800 0.077 0.000 2.340 1188 Q HA 0.570 4.910 4.340 0.000 0.000 0.249 1188 Q C -0.849 175.203 176.000 0.087 0.000 0.957 1188 Q CA -0.261 55.590 55.803 0.081 0.000 0.882 1188 Q CB 2.027 30.814 28.738 0.083 0.000 1.235 1188 Q HN 0.495 nan 8.270 nan 0.000 0.439 1189 L N 4.030 125.307 121.223 0.090 0.000 2.272 1189 L HA 0.345 4.685 4.340 0.000 0.000 0.284 1189 L C -2.149 174.777 176.870 0.093 0.000 1.045 1189 L CA -2.183 52.714 54.840 0.095 0.000 0.842 1189 L CB 0.585 42.701 42.059 0.095 0.000 1.224 1189 L HN 0.300 nan 8.230 nan 0.000 0.430 1190 P HA 0.047 nan 4.420 nan 0.000 0.260 1190 P C 0.622 177.981 177.300 0.099 0.000 1.172 1190 P CA 0.706 63.872 63.100 0.111 0.000 0.760 1190 P CB 0.553 32.335 31.700 0.136 0.000 0.773 1200 M N 2.319 121.998 119.600 0.131 0.000 2.065 1200 M HA 0.316 4.796 4.480 0.000 0.000 0.308 1200 M C 1.359 177.711 176.300 0.088 0.000 0.939 1200 M CA -0.685 54.697 55.300 0.137 0.000 0.890 1200 M CB 1.860 34.667 32.600 0.345 0.000 1.383 1200 M HN 0.664 nan 8.290 nan 0.000 0.381 1201 R N 2.127 122.637 120.500 0.016 0.000 2.170 1201 R HA -0.161 4.179 4.340 0.000 0.000 0.242 1201 R C 1.862 178.141 176.300 -0.035 0.000 1.145 1201 R CA 2.059 58.162 56.100 0.005 0.000 0.984 1201 R CB 0.170 30.463 30.300 -0.012 0.000 0.869 1201 R HN 0.709 nan 8.270 nan 0.000 0.455 1202 E N -0.261 119.829 120.200 -0.183 0.000 2.333 1202 E HA -0.203 4.147 4.350 0.000 0.000 0.198 1202 E C 0.907 177.317 176.600 -0.316 0.000 1.007 1202 E CA 1.116 57.332 56.400 -0.308 0.000 0.845 1202 E CB -0.253 29.136 29.700 -0.519 0.000 0.766 1202 E HN 0.517 nan 8.360 nan 0.000 0.507 1203 F N 0.422 120.423 119.950 0.085 0.000 2.695 1203 F HA 0.312 4.839 4.527 0.000 0.000 0.303 1203 F C 2.037 177.922 175.800 0.141 0.000 1.091 1203 F CA -0.483 57.575 58.000 0.097 0.000 1.300 1203 F CB 0.095 39.145 39.000 0.083 0.000 1.071 1203 F HN -0.131 nan 8.300 nan 0.000 0.578 1204 I N -0.015 120.718 120.570 0.271 0.000 2.142 1204 I HA -0.348 3.822 4.170 0.000 0.000 0.240 1204 I C 2.465 178.788 176.117 0.343 0.000 1.078 1204 I CA 1.820 63.277 61.300 0.262 0.000 1.343 1204 I CB -0.426 37.670 38.000 0.160 0.000 1.046 1204 I HN 0.195 nan 8.210 nan 0.000 0.405 1205 F N 2.554 122.571 119.950 0.111 0.000 2.075 1205 F HA -0.155 4.373 4.527 0.000 0.000 0.297 1205 F C -0.276 175.580 175.800 0.093 0.000 1.113 1205 F CA 1.104 59.157 58.000 0.089 0.000 1.218 1205 F CB -1.044 37.985 39.000 0.048 0.000 0.984 1205 F HN 0.017 nan 8.300 nan 0.000 0.472 1206 P HA -0.201 nan 4.420 nan 0.000 0.215 1206 P C 1.869 179.189 177.300 0.035 0.000 1.153 1206 P CA 1.607 64.695 63.100 -0.021 0.000 0.853 1206 P CB -0.278 31.455 31.700 0.056 0.000 0.788 1207 L N -0.984 120.342 121.223 0.172 0.000 2.141 1207 L HA -0.092 4.248 4.340 0.000 0.000 0.209 1207 L C 2.769 179.700 176.870 0.103 0.000 1.094 1207 L CA 1.001 55.952 54.840 0.185 0.000 0.763 1207 L CB -0.697 41.582 42.059 0.368 0.000 0.908 1207 L HN -0.101 nan 8.230 nan 0.000 0.437 1208 I N -0.241 120.489 120.570 0.267 0.000 2.394 1208 I HA -0.265 3.905 4.170 0.000 0.000 0.251 1208 I C 2.753 178.932 176.117 0.102 0.000 1.136 1208 I CA 1.056 62.525 61.300 0.283 0.000 1.425 1208 I CB -0.049 38.203 38.000 0.420 0.000 1.079 1208 I HN 0.220 nan 8.210 nan 0.000 0.425 1209 R N 0.587 121.114 120.500 0.045 0.000 2.081 1209 R HA -0.129 4.211 4.340 0.000 0.000 0.235 1209 R C 2.351 178.552 176.300 -0.165 0.000 1.131 1209 R CA 1.395 57.457 56.100 -0.063 0.000 0.960 1209 R CB -0.492 29.700 30.300 -0.182 0.000 0.856 1209 R HN 0.420 nan 8.270 nan 0.000 0.436 1210 A N 1.506 124.152 122.820 -0.290 0.000 1.902 1210 A HA -0.118 4.202 4.320 0.000 0.000 0.217 1210 A C 2.421 179.650 177.584 -0.591 0.000 1.181 1210 A CA 1.678 53.377 52.037 -0.564 0.000 0.623 1210 A CB -0.638 17.782 19.000 -0.968 0.000 0.818 1210 A HN 0.385 nan 8.150 nan 0.000 0.443 1211 A N 0.019 122.571 122.820 -0.446 0.000 1.883 1211 A HA -0.094 4.226 4.320 0.000 0.000 0.217 1211 A C 2.338 179.884 177.584 -0.062 0.000 1.186 1211 A CA 2.650 54.569 52.037 -0.197 0.000 0.624 1211 A CB -1.373 17.447 19.000 -0.301 0.000 0.822 1211 A HN 1.193 nan 8.150 nan 0.000 0.444 1212 V N -2.735 117.173 119.914 -0.010 0.000 2.667 1212 V HA 0.069 4.190 4.120 0.000 0.000 0.252 1212 V C 2.448 178.589 176.094 0.080 0.000 1.065 1212 V CA 1.661 63.993 62.300 0.053 0.000 1.083 1212 V CB -1.319 30.517 31.823 0.021 0.000 0.692 1212 V HN 0.522 nan 8.190 nan 0.000 0.468 1213 A N 0.407 123.224 122.820 -0.006 0.000 1.929 1213 A HA 0.003 4.323 4.320 0.000 0.000 0.216 1213 A C 2.338 179.976 177.584 0.089 0.000 1.176 1213 A CA 1.860 53.919 52.037 0.037 0.000 0.628 1213 A CB -0.665 18.287 19.000 -0.080 0.000 0.816 1213 A HN 0.414 nan 8.150 nan 0.000 0.444 1214 V N -0.765 119.116 119.914 -0.054 0.000 2.307 1214 V HA 0.237 4.357 4.120 0.000 0.000 0.245 1214 V C 1.342 177.344 176.094 -0.154 0.000 1.045 1214 V CA 1.459 63.720 62.300 -0.064 0.000 1.024 1214 V CB -1.194 30.576 31.823 -0.087 0.000 0.651 1214 V HN 1.255 nan 8.190 nan 0.000 0.449 1215 G N -0.421 108.221 108.800 -0.262 0.000 3.393 1215 G HA2 0.089 4.050 3.960 0.000 0.000 0.676 1215 G HA3 0.089 4.050 3.960 0.000 0.000 0.676 1215 G C -0.757 173.953 174.900 -0.316 0.000 1.224 1215 G CA -0.655 44.013 45.100 -0.719 0.000 1.109 1215 G HN 0.979 nan 8.290 nan 0.000 0.519 1216 C N 0.283 119.516 119.300 -0.111 0.000 3.285 1216 C HA 0.879 5.339 4.460 0.000 0.000 0.320 1216 C C 0.587 175.662 174.990 0.142 0.000 1.411 1216 C CA -0.572 58.469 59.018 0.038 0.000 1.429 1216 C CB 1.920 29.739 27.740 0.133 0.000 1.812 1216 C HN 0.639 nan 8.230 nan 0.000 0.454 1217 D N 0.277 120.714 120.400 0.061 0.000 2.349 1217 D HA 0.398 5.038 4.640 0.000 0.000 0.214 1217 D C 0.745 176.831 176.300 -0.357 0.000 1.063 1217 D CA 1.179 55.186 54.000 0.012 0.000 0.847 1217 D CB 0.937 41.766 40.800 0.050 0.000 0.933 1217 D HN 1.081 nan 8.370 nan 0.000 0.513 1218 G N 0.209 108.701 108.800 -0.514 0.000 2.338 1218 G HA2 0.384 4.344 3.960 0.000 0.000 0.295 1218 G HA3 0.384 4.344 3.960 0.000 0.000 0.295 1218 G C -1.469 173.214 174.900 -0.362 0.000 1.461 1218 G CA -0.494 44.004 45.100 -1.003 0.000 0.817 1218 G HN 0.042 nan 8.290 nan 0.000 0.556 1219 V N -2.046 117.708 119.914 -0.267 0.000 2.823 1219 V HA 0.899 5.019 4.120 0.000 0.000 0.312 1219 V C -1.050 175.062 176.094 0.030 0.000 1.072 1219 V CA -1.246 61.090 62.300 0.059 0.000 0.937 1219 V CB 1.859 33.823 31.823 0.235 0.000 1.013 1219 V HN 1.275 nan 8.190 nan 0.000 0.430 1220 F N 4.657 124.539 119.950 -0.114 0.000 2.467 1220 F HA 0.894 5.422 4.527 0.000 0.000 0.336 1220 F C -0.521 175.203 175.800 -0.127 0.000 1.123 1220 F CA -1.056 56.862 58.000 -0.137 0.000 0.964 1220 F CB 1.794 40.702 39.000 -0.152 0.000 1.136 1220 F HN 0.619 nan 8.300 nan 0.000 0.447 1221 M N 5.626 125.036 119.600 -0.316 0.000 2.271 1221 M HA 0.309 4.789 4.480 0.000 0.000 0.285 1221 M C -1.143 174.939 176.300 -0.362 0.000 1.059 1221 M CA -0.561 54.613 55.300 -0.210 0.000 0.940 1221 M CB 2.611 35.148 32.600 -0.105 0.000 1.636 1221 M HN 0.514 nan 8.290 nan 0.000 0.460 1222 E N 1.491 121.536 120.200 -0.258 0.000 2.249 1222 E HA 0.458 4.808 4.350 0.000 0.000 0.280 1222 E C -0.598 175.918 176.600 -0.139 0.000 1.016 1222 E CA -0.280 55.981 56.400 -0.232 0.000 0.830 1222 E CB 2.059 31.670 29.700 -0.148 0.000 1.081 1222 E HN 0.483 nan 8.360 nan 0.000 0.395 1223 T N 2.151 116.632 114.554 -0.122 0.000 2.912 1223 T HA 0.238 4.588 4.350 0.000 0.000 0.299 1223 T C -1.653 173.055 174.700 0.012 0.000 1.052 1223 T CA -0.636 61.431 62.100 -0.054 0.000 0.996 1223 T CB 1.181 70.003 68.868 -0.077 0.000 1.070 1223 T HN 0.449 nan 8.240 nan 0.000 0.465 1224 H N 3.567 122.603 119.070 -0.057 0.000 2.894 1224 H HA 0.371 4.927 4.556 0.000 0.000 0.367 1224 H C -2.403 172.910 175.328 -0.025 0.000 1.144 1224 H CA -1.785 54.243 56.048 -0.034 0.000 1.180 1224 H CB 2.756 32.501 29.762 -0.028 0.000 1.758 1224 H HN 0.335 nan 8.280 nan 0.000 0.541 1225 P HA -0.107 nan 4.420 nan 0.000 0.216 1225 P C -0.679 176.713 177.300 0.153 0.000 1.153 1225 P CA 1.520 64.635 63.100 0.025 0.000 0.858 1225 P CB 0.400 32.062 31.700 -0.064 0.000 0.789 1226 E N -2.438 117.997 120.200 0.392 0.000 2.914 1226 E HA 0.156 4.507 4.350 0.000 0.000 0.246 1226 E C -2.231 174.392 176.600 0.038 0.000 1.146 1226 E CA -1.678 54.836 56.400 0.191 0.000 0.803 1226 E CB 1.145 30.920 29.700 0.125 0.000 1.409 1226 E HN 0.053 nan 8.360 nan 0.000 0.392 1227 P HA -0.329 nan 4.420 nan 0.000 0.217 1227 P C 1.236 178.414 177.300 -0.202 0.000 1.158 1227 P CA 1.623 64.619 63.100 -0.173 0.000 0.887 1227 P CB 0.165 31.828 31.700 -0.063 0.000 0.792 1228 E N 0.404 120.540 120.200 -0.108 0.000 2.187 1228 E HA -0.241 4.109 4.350 0.000 0.000 0.199 1228 E C 1.247 177.783 176.600 -0.107 0.000 1.004 1228 E CA 1.362 57.712 56.400 -0.084 0.000 0.813 1228 E CB -0.814 28.860 29.700 -0.044 0.000 0.736 1228 E HN 0.326 nan 8.360 nan 0.000 0.468 1229 K N 0.573 120.888 120.400 -0.142 0.000 2.374 1229 K HA 0.300 4.620 4.320 0.000 0.000 0.196 1229 K C 0.430 176.896 176.600 -0.223 0.000 1.023 1229 K CA 0.120 56.331 56.287 -0.126 0.000 1.103 1229 K CB 0.746 33.223 32.500 -0.040 0.000 0.848 1229 K HN 0.135 nan 8.250 nan 0.000 0.528 1230 A N 1.091 123.657 122.820 -0.423 0.000 2.507 1230 A HA 0.038 4.358 4.320 0.000 0.000 0.235 1230 A C 0.943 178.409 177.584 -0.196 0.000 1.070 1230 A CA 0.109 51.871 52.037 -0.459 0.000 0.768 1230 A CB 0.128 18.840 19.000 -0.480 0.000 1.011 1230 A HN 0.298 nan 8.150 nan 0.000 0.502 1231 L N 1.052 122.186 121.223 -0.148 0.000 2.567 1231 L HA 0.118 4.458 4.340 0.000 0.000 0.225 1231 L C 0.692 177.582 176.870 0.034 0.000 1.119 1231 L CA 0.851 55.610 54.840 -0.135 0.000 0.871 1231 L CB -0.363 41.411 42.059 -0.475 0.000 1.036 1231 L HN 0.821 nan 8.230 nan 0.000 0.459 1232 S N -2.736 112.990 115.700 0.043 0.000 2.533 1232 S HA 0.311 4.781 4.470 0.000 0.000 0.271 1232 S C -0.552 174.073 174.600 0.041 0.000 1.143 1232 S CA -0.854 57.398 58.200 0.086 0.000 0.891 1232 S CB 1.903 65.198 63.200 0.159 0.000 1.105 1232 S HN 0.151 nan 8.310 nan 0.000 0.468 1233 D N 0.656 121.081 120.400 0.042 0.000 2.708 1233 D HA -0.190 4.451 4.640 0.000 0.000 0.236 1233 D C 1.215 177.499 176.300 -0.025 0.000 1.146 1233 D CA 1.086 55.097 54.000 0.018 0.000 0.662 1233 D CB -1.333 39.481 40.800 0.023 0.000 1.059 1233 D HN 0.907 nan 8.370 nan 0.000 0.428 1234 A N -0.544 122.251 122.820 -0.042 0.000 2.070 1234 A HA -0.136 4.184 4.320 0.000 0.000 0.220 1234 A C 2.323 179.873 177.584 -0.057 0.000 1.159 1234 A CA 1.769 53.755 52.037 -0.084 0.000 0.656 1234 A CB 0.008 18.956 19.000 -0.087 0.000 0.800 1234 A HN 0.312 nan 8.150 nan 0.000 0.453 1235 S N -0.853 114.831 115.700 -0.027 0.000 2.436 1235 S HA -0.060 4.410 4.470 0.000 0.000 0.228 1235 S C 1.864 176.456 174.600 -0.013 0.000 1.014 1235 S CA 1.550 59.742 58.200 -0.014 0.000 0.950 1235 S CB -0.128 63.076 63.200 0.007 0.000 0.784 1235 S HN 0.897 nan 8.310 nan 0.000 0.504 1236 T N -1.132 113.409 114.554 -0.021 0.000 2.985 1236 T HA 0.241 4.591 4.350 0.000 0.000 0.254 1236 T C 0.383 175.056 174.700 -0.046 0.000 1.021 1236 T CA -0.299 61.785 62.100 -0.027 0.000 0.957 1236 T CB -0.023 68.822 68.868 -0.037 0.000 1.047 1236 T HN 0.140 nan 8.240 nan 0.000 0.511 1237 Q N 1.410 121.180 119.800 -0.049 0.000 2.311 1237 Q HA 0.351 4.691 4.340 0.000 0.000 0.272 1237 Q C -0.659 175.325 176.000 -0.027 0.000 1.012 1237 Q CA -0.467 55.311 55.803 -0.042 0.000 0.891 1237 Q CB 1.162 29.887 28.738 -0.020 0.000 1.201 1237 Q HN 0.346 nan 8.270 nan 0.000 0.391 1238 L N 5.512 126.716 121.223 -0.032 0.000 2.380 1238 L HA 0.255 4.595 4.340 0.000 0.000 0.273 1238 L C -2.380 174.483 176.870 -0.012 0.000 1.138 1238 L CA -1.393 53.429 54.840 -0.030 0.000 0.832 1238 L CB 0.585 42.615 42.059 -0.049 0.000 1.124 1238 L HN 0.382 nan 8.230 nan 0.000 0.454 1239 P HA -0.019 nan 4.420 nan 0.000 0.267 1239 P C 0.385 177.680 177.300 -0.009 0.000 1.205 1239 P CA -0.187 62.916 63.100 0.003 0.000 0.765 1239 P CB 0.682 32.379 31.700 -0.005 0.000 0.828 1240 L N 4.642 125.864 121.223 -0.001 0.000 2.043 1240 L HA -0.245 4.095 4.340 0.000 0.000 0.212 1240 L C 2.044 178.900 176.870 -0.022 0.000 1.075 1240 L CA 2.507 57.335 54.840 -0.020 0.000 0.752 1240 L CB -1.438 40.604 42.059 -0.028 0.000 0.891 1240 L HN 0.399 nan 8.230 nan 0.000 0.432 1241 S N -1.881 113.809 115.700 -0.017 0.000 2.469 1241 S HA -0.224 4.246 4.470 0.000 0.000 0.238 1241 S C 1.748 176.336 174.600 -0.020 0.000 0.998 1241 S CA 1.168 59.358 58.200 -0.016 0.000 0.957 1241 S CB -0.536 62.657 63.200 -0.011 0.000 0.764 1241 S HN 0.710 nan 8.310 nan 0.000 0.514 1242 Q N -0.231 119.549 119.800 -0.034 0.000 2.408 1242 Q HA 0.280 4.620 4.340 0.000 0.000 0.205 1242 Q C 1.807 177.762 176.000 -0.074 0.000 0.919 1242 Q CA 0.099 55.866 55.803 -0.060 0.000 0.932 1242 Q CB -0.165 28.525 28.738 -0.080 0.000 1.058 1242 Q HN 0.453 nan 8.270 nan 0.000 0.517 1243 L N 1.633 122.831 121.223 -0.043 0.000 1.989 1243 L HA -0.260 4.080 4.340 0.000 0.000 0.211 1243 L C 2.249 179.127 176.870 0.013 0.000 1.071 1243 L CA 2.115 56.940 54.840 -0.025 0.000 0.749 1243 L CB -0.449 41.610 42.059 0.001 0.000 0.890 1243 L HN 0.229 nan 8.230 nan 0.000 0.431 1244 E N -1.084 119.158 120.200 0.071 0.000 2.070 1244 E HA -0.243 4.107 4.350 0.000 0.000 0.197 1244 E C 2.065 178.742 176.600 0.128 0.000 1.004 1244 E CA 1.447 57.958 56.400 0.186 0.000 0.805 1244 E CB -0.599 29.202 29.700 0.168 0.000 0.744 1244 E HN 0.616 nan 8.360 nan 0.000 0.451 1245 G N 1.096 109.915 108.800 0.032 0.000 2.422 1245 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 1245 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 1245 G C 1.532 176.369 174.900 -0.104 0.000 1.146 1245 G CA 0.793 45.886 45.100 -0.011 0.000 0.769 1245 G HN 0.229 nan 8.290 nan 0.000 0.547 1246 I N 1.001 121.445 120.570 -0.210 0.000 2.252 1246 I HA -0.053 4.117 4.170 0.000 0.000 0.245 1246 I C 2.788 178.815 176.117 -0.149 0.000 1.102 1246 I CA 0.776 61.881 61.300 -0.324 0.000 1.385 1246 I CB -0.936 36.866 38.000 -0.331 0.000 1.064 1246 I HN 0.185 nan 8.210 nan 0.000 0.414 1247 I N 0.701 121.179 120.570 -0.153 0.000 2.226 1247 I HA -0.289 3.881 4.170 0.000 0.000 0.245 1247 I C 2.583 178.476 176.117 -0.373 0.000 1.100 1247 I CA 1.320 62.452 61.300 -0.281 0.000 1.374 1247 I CB -0.340 37.395 38.000 -0.441 0.000 1.057 1247 I HN 0.185 nan 8.210 nan 0.000 0.413 1248 E N 1.680 121.728 120.200 -0.253 0.000 2.085 1248 E HA -0.231 4.120 4.350 0.000 0.000 0.194 1248 E C 2.094 178.679 176.600 -0.024 0.000 0.994 1248 E CA 1.874 58.235 56.400 -0.066 0.000 0.801 1248 E CB -0.198 29.600 29.700 0.164 0.000 0.743 1248 E HN 0.415 nan 8.360 nan 0.000 0.453 1249 A N 1.197 124.031 122.820 0.023 0.000 1.902 1249 A HA -0.124 4.196 4.320 0.000 0.000 0.217 1249 A C 2.394 180.010 177.584 0.053 0.000 1.181 1249 A CA 1.741 53.840 52.037 0.104 0.000 0.623 1249 A CB -1.032 18.155 19.000 0.311 0.000 0.818 1249 A HN 0.555 nan 8.150 nan 0.000 0.443 1250 I N -2.900 117.678 120.570 0.014 0.000 2.546 1250 I HA -0.109 4.061 4.170 0.000 0.000 0.255 1250 I C 2.037 178.040 176.117 -0.191 0.000 1.163 1250 I CA 1.120 62.391 61.300 -0.047 0.000 1.457 1250 I CB -0.418 37.576 38.000 -0.010 0.000 1.092 1250 I HN 0.191 nan 8.210 nan 0.000 0.434 1251 L N 1.092 122.187 121.223 -0.214 0.000 2.093 1251 L HA -0.103 4.237 4.340 0.000 0.000 0.208 1251 L C 2.666 179.456 176.870 -0.134 0.000 1.085 1251 L CA 1.414 56.112 54.840 -0.236 0.000 0.755 1251 L CB -0.493 41.456 42.059 -0.184 0.000 0.904 1251 L HN 0.272 nan 8.230 nan 0.000 0.435 1252 E N 0.301 120.459 120.200 -0.071 0.000 2.072 1252 E HA -0.188 4.162 4.350 0.000 0.000 0.191 1252 E C 2.268 178.838 176.600 -0.050 0.000 0.985 1252 E CA 1.144 57.521 56.400 -0.038 0.000 0.801 1252 E CB -0.033 29.667 29.700 -0.001 0.000 0.750 1252 E HN 0.465 nan 8.360 nan 0.000 0.452 1253 I N 0.804 121.345 120.570 -0.050 0.000 2.252 1253 I HA -0.243 3.928 4.170 0.000 0.000 0.245 1253 I C 2.720 178.803 176.117 -0.058 0.000 1.102 1253 I CA 0.884 62.157 61.300 -0.046 0.000 1.385 1253 I CB -0.243 37.736 38.000 -0.035 0.000 1.064 1253 I HN 0.031 nan 8.210 nan 0.000 0.414 1254 R N 1.267 121.711 120.500 -0.094 0.000 2.083 1254 R HA -0.271 4.070 4.340 0.000 0.000 0.237 1254 R C 2.246 178.465 176.300 -0.134 0.000 1.137 1254 R CA 2.132 58.180 56.100 -0.088 0.000 0.951 1254 R CB -0.195 29.954 30.300 -0.252 0.000 0.851 1254 R HN 0.206 nan 8.270 nan 0.000 0.434 1255 E N 0.137 120.260 120.200 -0.129 0.000 2.038 1255 E HA -0.174 4.176 4.350 0.000 0.000 0.195 1255 E C 1.836 178.353 176.600 -0.138 0.000 1.000 1255 E CA 1.690 58.016 56.400 -0.124 0.000 0.803 1255 E CB -0.490 29.161 29.700 -0.081 0.000 0.750 1255 E HN 0.219 nan 8.360 nan 0.000 0.448 1256 V N -0.090 119.767 119.914 -0.096 0.000 2.515 1256 V HA -0.095 4.025 4.120 0.000 0.000 0.250 1256 V C 2.000 178.061 176.094 -0.054 0.000 1.058 1256 V CA 2.005 64.267 62.300 -0.064 0.000 1.064 1256 V CB -0.374 31.435 31.823 -0.023 0.000 0.675 1256 V HN 0.442 nan 8.190 nan 0.000 0.461 1257 A N -0.118 122.644 122.820 -0.096 0.000 2.021 1257 A HA -0.056 4.264 4.320 0.000 0.000 0.216 1257 A C 2.465 179.765 177.584 -0.474 0.000 1.163 1257 A CA 1.482 53.471 52.037 -0.080 0.000 0.676 1257 A CB -0.665 18.342 19.000 0.012 0.000 0.818 1257 A HN 0.801 nan 8.150 nan 0.000 0.453 1258 S N 1.948 117.176 115.700 -0.786 0.000 2.389 1258 S HA -0.348 4.122 4.470 0.000 0.000 0.231 1258 S C 1.875 176.036 174.600 -0.731 0.000 1.052 1258 S CA 1.889 59.381 58.200 -1.180 0.000 1.053 1258 S CB -0.742 62.120 63.200 -0.563 0.000 0.886 1258 S HN 0.793 nan 8.310 nan 0.000 0.456 1259 K N 0.335 120.405 120.400 -0.550 0.000 2.442 1259 K HA -0.091 4.230 4.320 0.000 0.000 0.198 1259 K C 1.149 177.414 176.600 -0.558 0.000 1.044 1259 K CA 1.357 57.319 56.287 -0.541 0.000 0.948 1259 K CB -0.531 31.576 32.500 -0.655 0.000 0.762 1259 K HN 0.619 nan 8.250 nan 0.000 0.472 1260 Y N 0.068 120.262 120.300 -0.176 0.000 2.458 1260 Y HA 0.188 4.738 4.550 0.000 0.000 0.256 1260 Y C 0.077 176.023 175.900 0.076 0.000 1.159 1260 Y CA -0.998 57.071 58.100 -0.051 0.000 1.261 1260 Y CB 0.139 38.572 38.460 -0.045 0.000 1.119 1260 Y HN -0.083 nan 8.280 nan 0.000 0.524 1261 Y N 2.302 122.648 120.300 0.076 0.000 2.620 1261 Y HA -0.002 4.549 4.550 0.000 0.000 0.330 1261 Y C 0.506 176.425 175.900 0.032 0.000 1.186 1261 Y CA -0.758 57.369 58.100 0.046 0.000 1.467 1261 Y CB 0.412 38.886 38.460 0.023 0.000 1.262 1261 Y HN 0.095 nan 8.280 nan 0.000 0.550 1262 E N 1.535 121.842 120.200 0.179 0.000 2.373 1262 E HA 0.131 4.481 4.350 0.000 0.000 0.263 1262 E C -0.395 176.242 176.600 0.061 0.000 1.073 1262 E CA -0.165 56.291 56.400 0.094 0.000 0.894 1262 E CB 0.593 30.327 29.700 0.057 0.000 1.008 1262 E HN 0.401 nan 8.360 nan 0.000 0.420 1263 T N 2.487 117.065 114.554 0.041 0.000 2.856 1263 T HA 0.374 4.724 4.350 0.000 0.000 0.292 1263 T C 0.719 175.418 174.700 -0.001 0.000 0.980 1263 T CA -0.604 61.509 62.100 0.022 0.000 1.091 1263 T CB 0.082 68.962 68.868 0.020 0.000 0.936 1263 T HN 0.382 nan 8.240 nan 0.000 0.503 1264 I N 0.000 120.559 120.570 -0.018 0.000 2.984 1264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1264 I CA 0.000 61.275 61.300 -0.041 0.000 1.566 1264 I CB 0.000 37.956 38.000 -0.073 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494