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 2nx1_1_A DATA FIRST_RESID 1002 DATA SEQUENCE EKFLVIAGPN AIESEELLLK VGEEIKRLSE KFKEVEFVFK SSFDKANRSS DATA SEQUENCE IHSFRGHGLE YGVKALRKVK EEFGLKITTD IHESWQAEPV AEVADIIQIP DATA SEQUENCE AFLCRQTDLL LAAAKTGRAV NVKKGQFLAP WDTKNVVEKL KFGGAKEIYL DATA SEQUENCE TERGTTFGYN NLVVDFRSLP IMKQWAKVIY DATHSVQLPG GLGDKSGGMR 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 0.000 176.671 176.600 0.118 0.000 1.382 1002 E CA 0.000 56.455 56.400 0.091 0.000 0.976 1002 E CB 0.000 29.754 29.700 0.089 0.000 0.812 1003 K N 1.910 122.376 120.400 0.110 0.000 2.349 1003 K HA 0.296 4.616 4.320 0.000 0.000 0.288 1003 K C -0.598 176.095 176.600 0.156 0.000 1.058 1003 K CA -0.338 56.025 56.287 0.126 0.000 0.953 1003 K CB 0.277 32.834 32.500 0.096 0.000 0.997 1003 K HN 0.463 nan 8.250 nan 0.000 0.477 1004 F N 4.974 124.927 119.950 0.005 0.000 2.495 1004 F HA 0.142 4.669 4.527 0.000 0.000 0.365 1004 F C -0.329 175.424 175.800 -0.079 0.000 1.090 1004 F CA -0.590 57.397 58.000 -0.023 0.000 1.235 1004 F CB 0.509 39.484 39.000 -0.041 0.000 1.119 1004 F HN 0.399 nan 8.300 nan 0.000 0.562 1005 L N 6.677 127.544 121.223 -0.594 0.000 2.289 1005 L HA 0.559 4.899 4.340 0.000 0.000 0.285 1005 L C -1.232 175.262 176.870 -0.627 0.000 1.049 1005 L CA -0.412 54.142 54.840 -0.477 0.000 0.804 1005 L CB 1.488 43.342 42.059 -0.341 0.000 1.195 1005 L HN 0.381 nan 8.230 nan 0.000 0.428 1006 V N 6.799 126.423 119.914 -0.483 0.000 2.409 1006 V HA 0.427 4.547 4.120 0.000 0.000 0.290 1006 V C -0.130 175.801 176.094 -0.273 0.000 1.017 1006 V CA -0.422 61.633 62.300 -0.409 0.000 0.841 1006 V CB 1.509 32.992 31.823 -0.566 0.000 1.003 1006 V HN 0.556 nan 8.190 nan 0.000 0.426 1007 I N 4.755 125.188 120.570 -0.228 0.000 2.312 1007 I HA 0.793 4.963 4.170 0.000 0.000 0.290 1007 I C 0.336 176.229 176.117 -0.374 0.000 1.008 1007 I CA -0.073 61.082 61.300 -0.242 0.000 1.226 1007 I CB 1.444 39.326 38.000 -0.196 0.000 1.371 1007 I HN 0.695 nan 8.210 nan 0.000 0.468 1008 A N 4.603 127.232 122.820 -0.319 0.000 2.594 1008 A HA 1.015 5.336 4.320 0.000 0.000 0.291 1008 A C -0.392 176.893 177.584 -0.497 0.000 1.105 1008 A CA -0.260 51.553 52.037 -0.375 0.000 0.694 1008 A CB 2.018 20.929 19.000 -0.148 0.000 1.291 1008 A HN 0.916 nan 8.150 nan 0.000 0.410 1009 G N -0.387 108.106 108.800 -0.513 0.000 2.356 1009 G HA2 0.490 4.450 3.960 0.000 0.000 0.300 1009 G HA3 0.490 4.450 3.960 0.000 0.000 0.300 1009 G C -3.569 171.090 174.900 -0.402 0.000 1.331 1009 G CA -0.206 44.478 45.100 -0.693 0.000 0.905 1009 G HN 0.740 nan 8.290 nan 0.000 0.587 1010 P HA 0.170 nan 4.420 nan 0.000 0.279 1010 P C 0.588 177.862 177.300 -0.043 0.000 1.239 1010 P CA -0.096 62.957 63.100 -0.078 0.000 0.789 1010 P CB 1.682 33.379 31.700 -0.006 0.000 0.933 1011 N N 2.979 121.694 118.700 0.025 0.000 2.037 1011 N HA -0.184 4.557 4.740 0.000 0.000 0.196 1011 N C 0.317 175.893 175.510 0.111 0.000 1.034 1011 N CA 1.845 54.938 53.050 0.071 0.000 0.861 1011 N CB -0.191 38.354 38.487 0.096 0.000 1.039 1011 N HN 0.592 nan 8.380 nan 0.000 0.427 1012 A N -0.728 122.189 122.820 0.163 0.000 2.380 1012 A HA 0.555 4.875 4.320 0.000 0.000 0.315 1012 A C -0.559 177.196 177.584 0.285 0.000 1.101 1012 A CA -0.694 51.486 52.037 0.239 0.000 0.771 1012 A CB 0.990 20.209 19.000 0.365 0.000 1.287 1012 A HN 0.258 nan 8.150 nan 0.000 0.436 1013 I N 2.385 123.162 120.570 0.344 0.000 2.352 1013 I HA 0.011 4.181 4.170 0.000 0.000 0.303 1013 I C 0.962 177.390 176.117 0.518 0.000 1.194 1013 I CA 0.300 61.841 61.300 0.402 0.000 1.518 1013 I CB -0.244 38.024 38.000 0.446 0.000 1.489 1013 I HN 0.858 nan 8.210 nan 0.000 0.702 1014 E N 2.629 123.057 120.200 0.380 0.000 2.150 1014 E HA -0.104 4.246 4.350 0.000 0.000 0.193 1014 E C 0.513 177.343 176.600 0.384 0.000 0.985 1014 E CA 0.780 57.371 56.400 0.318 0.000 0.814 1014 E CB 0.168 29.904 29.700 0.060 0.000 0.752 1014 E HN 0.726 nan 8.360 nan 0.000 0.466 1015 S N -1.656 114.236 115.700 0.321 0.000 2.597 1015 S HA 0.099 4.569 4.470 0.000 0.000 0.274 1015 S C 0.166 174.922 174.600 0.259 0.000 1.132 1015 S CA -0.861 57.504 58.200 0.274 0.000 0.835 1015 S CB 1.458 64.743 63.200 0.142 0.000 1.092 1015 S HN 0.075 nan 8.310 nan 0.000 0.457 1016 E N 0.723 121.064 120.200 0.235 0.000 2.153 1016 E HA -0.184 4.166 4.350 0.000 0.000 0.194 1016 E C 1.576 178.221 176.600 0.074 0.000 0.988 1016 E CA 1.489 57.941 56.400 0.086 0.000 0.811 1016 E CB -0.108 29.577 29.700 -0.025 0.000 0.746 1016 E HN 0.739 nan 8.360 nan 0.000 0.466 1017 E N 0.090 120.338 120.200 0.080 0.000 2.106 1017 E HA -0.205 4.145 4.350 0.000 0.000 0.192 1017 E C 2.159 178.790 176.600 0.052 0.000 0.984 1017 E CA 0.878 57.311 56.400 0.055 0.000 0.806 1017 E CB -0.048 29.680 29.700 0.046 0.000 0.750 1017 E HN 0.278 nan 8.360 nan 0.000 0.458 1018 L N 0.638 121.898 121.223 0.061 0.000 2.046 1018 L HA -0.158 4.182 4.340 0.000 0.000 0.208 1018 L C 2.067 178.978 176.870 0.069 0.000 1.077 1018 L CA 1.389 56.243 54.840 0.024 0.000 0.747 1018 L CB -0.516 41.554 42.059 0.018 0.000 0.896 1018 L HN 0.166 nan 8.230 nan 0.000 0.432 1019 L N -0.664 120.643 121.223 0.139 0.000 2.046 1019 L HA -0.205 4.135 4.340 0.000 0.000 0.208 1019 L C 2.453 179.362 176.870 0.065 0.000 1.077 1019 L CA 1.806 56.773 54.840 0.211 0.000 0.747 1019 L CB -0.922 41.238 42.059 0.169 0.000 0.896 1019 L HN 0.268 nan 8.230 nan 0.000 0.432 1020 L N -1.089 120.176 121.223 0.071 0.000 2.093 1020 L HA -0.223 4.117 4.340 0.000 0.000 0.208 1020 L C 2.565 179.490 176.870 0.091 0.000 1.085 1020 L CA 1.137 56.075 54.840 0.164 0.000 0.755 1020 L CB -0.560 41.587 42.059 0.147 0.000 0.904 1020 L HN 0.293 nan 8.230 nan 0.000 0.435 1021 K N 0.352 120.776 120.400 0.039 0.000 2.002 1021 K HA -0.146 4.175 4.320 0.000 0.000 0.209 1021 K C 2.016 178.583 176.600 -0.056 0.000 1.048 1021 K CA 1.458 57.741 56.287 -0.007 0.000 0.930 1021 K CB 0.036 32.525 32.500 -0.018 0.000 0.714 1021 K HN 0.062 nan 8.250 nan 0.000 0.438 1022 V N 0.616 120.522 119.914 -0.013 0.000 2.427 1022 V HA -0.145 3.975 4.120 0.000 0.000 0.248 1022 V C 2.392 178.475 176.094 -0.019 0.000 1.051 1022 V CA 2.041 64.351 62.300 0.017 0.000 1.048 1022 V CB -0.822 31.071 31.823 0.117 0.000 0.666 1022 V HN 0.599 nan 8.190 nan 0.000 0.456 1023 G N -0.636 108.097 108.800 -0.112 0.000 2.432 1023 G HA2 -0.287 3.673 3.960 0.000 0.000 0.219 1023 G HA3 -0.287 3.673 3.960 0.000 0.000 0.219 1023 G C 1.519 175.733 174.900 -1.143 0.000 1.135 1023 G CA 0.920 45.688 45.100 -0.553 0.000 0.767 1023 G HN 0.580 nan 8.290 nan 0.000 0.550 1024 E N 0.094 119.675 120.200 -1.032 0.000 2.110 1024 E HA -0.162 4.188 4.350 0.000 0.000 0.193 1024 E C 2.273 178.613 176.600 -0.432 0.000 0.988 1024 E CA 1.279 57.191 56.400 -0.813 0.000 0.804 1024 E CB -0.053 29.507 29.700 -0.234 0.000 0.745 1024 E HN 0.431 nan 8.360 nan 0.000 0.458 1025 E N 0.749 120.770 120.200 -0.298 0.000 2.072 1025 E HA -0.118 4.232 4.350 0.000 0.000 0.190 1025 E C 1.900 178.357 176.600 -0.238 0.000 0.982 1025 E CA 1.126 57.407 56.400 -0.198 0.000 0.803 1025 E CB -0.226 29.401 29.700 -0.121 0.000 0.755 1025 E HN 0.375 nan 8.360 nan 0.000 0.453 1026 I N 0.349 120.763 120.570 -0.260 0.000 2.286 1026 I HA -0.223 3.947 4.170 0.000 0.000 0.248 1026 I C 2.231 178.084 176.117 -0.441 0.000 1.115 1026 I CA 1.076 62.190 61.300 -0.310 0.000 1.392 1026 I CB -0.264 37.675 38.000 -0.101 0.000 1.065 1026 I HN 0.078 nan 8.210 nan 0.000 0.418 1027 K N 1.631 121.797 120.400 -0.390 0.000 2.025 1027 K HA -0.191 4.129 4.320 0.000 0.000 0.207 1027 K C 2.213 178.670 176.600 -0.239 0.000 1.049 1027 K CA 1.513 57.633 56.287 -0.278 0.000 0.933 1027 K CB -0.328 32.035 32.500 -0.229 0.000 0.714 1027 K HN 0.081 nan 8.250 nan 0.000 0.438 1028 R N 0.100 120.460 120.500 -0.233 0.000 2.081 1028 R HA -0.071 4.269 4.340 0.000 0.000 0.235 1028 R C 2.173 178.336 176.300 -0.229 0.000 1.131 1028 R CA 1.636 57.626 56.100 -0.182 0.000 0.960 1028 R CB -0.299 29.911 30.300 -0.149 0.000 0.856 1028 R HN 0.250 nan 8.270 nan 0.000 0.436 1029 L N 0.572 121.614 121.223 -0.302 0.000 2.093 1029 L HA -0.116 4.224 4.340 0.000 0.000 0.208 1029 L C 2.596 179.251 176.870 -0.358 0.000 1.085 1029 L CA 1.397 56.062 54.840 -0.291 0.000 0.755 1029 L CB -0.440 41.490 42.059 -0.215 0.000 0.904 1029 L HN 0.345 nan 8.230 nan 0.000 0.435 1030 S N -1.006 114.317 115.700 -0.628 0.000 2.419 1030 S HA -0.139 4.331 4.470 0.000 0.000 0.233 1030 S C 1.749 176.342 174.600 -0.011 0.000 1.016 1030 S CA 0.753 58.785 58.200 -0.279 0.000 0.974 1030 S CB -0.198 62.876 63.200 -0.209 0.000 0.786 1030 S HN 0.376 nan 8.310 nan 0.000 0.492 1031 E N 1.591 121.733 120.200 -0.095 0.000 2.112 1031 E HA 0.010 4.360 4.350 0.000 0.000 0.190 1031 E C 1.967 178.521 176.600 -0.078 0.000 0.979 1031 E CA 0.830 57.196 56.400 -0.057 0.000 0.814 1031 E CB -0.204 29.452 29.700 -0.074 0.000 0.762 1031 E HN 0.731 nan 8.360 nan 0.000 0.460 1032 K N 0.007 120.296 120.400 -0.184 0.000 2.005 1032 K HA 0.001 4.321 4.320 0.000 0.000 0.206 1032 K C 0.490 176.946 176.600 -0.240 0.000 1.044 1032 K CA 0.444 56.541 56.287 -0.317 0.000 0.942 1032 K CB -0.020 32.103 32.500 -0.628 0.000 0.727 1032 K HN -0.052 nan 8.250 nan 0.000 0.439 1033 F N 2.469 122.501 119.950 0.136 0.000 2.661 1033 F HA 0.175 4.702 4.527 0.000 0.000 0.356 1033 F C 0.975 176.913 175.800 0.229 0.000 1.244 1033 F CA -0.398 57.727 58.000 0.208 0.000 1.290 1033 F CB 0.495 39.701 39.000 0.343 0.000 1.677 1033 F HN -0.011 nan 8.300 nan 0.000 0.649 1034 K N 0.873 121.426 120.400 0.255 0.000 2.280 1034 K HA -0.163 4.157 4.320 0.000 0.000 0.202 1034 K C 1.989 178.707 176.600 0.196 0.000 1.047 1034 K CA 1.074 57.480 56.287 0.197 0.000 0.942 1034 K CB 0.007 32.576 32.500 0.116 0.000 0.739 1034 K HN 0.498 nan 8.250 nan 0.000 0.457 1035 E N 0.703 121.026 120.200 0.205 0.000 2.502 1035 E HA -0.038 4.312 4.350 0.000 0.000 0.194 1035 E C 0.053 176.750 176.600 0.162 0.000 1.062 1035 E CA 0.346 56.841 56.400 0.158 0.000 0.867 1035 E CB 0.122 29.901 29.700 0.131 0.000 0.888 1035 E HN -0.068 nan 8.360 nan 0.000 0.510 1036 V N 1.491 121.523 119.914 0.197 0.000 2.547 1036 V HA 0.219 4.339 4.120 0.000 0.000 0.299 1036 V C -0.115 176.015 176.094 0.061 0.000 1.040 1036 V CA -0.776 61.568 62.300 0.073 0.000 0.913 1036 V CB 1.748 33.502 31.823 -0.115 0.000 0.992 1036 V HN 0.136 nan 8.190 nan 0.000 0.449 1037 E N 3.177 123.348 120.200 -0.049 0.000 2.055 1037 E HA 0.390 4.740 4.350 0.000 0.000 0.274 1037 E C -1.448 175.098 176.600 -0.091 0.000 0.949 1037 E CA -0.466 55.945 56.400 0.019 0.000 0.775 1037 E CB 0.643 30.356 29.700 0.020 0.000 1.097 1037 E HN 0.502 nan 8.360 nan 0.000 0.404 1038 F N 2.821 122.801 119.950 0.051 0.000 2.384 1038 F HA 0.296 4.823 4.527 0.000 0.000 0.338 1038 F C 0.099 175.915 175.800 0.026 0.000 1.103 1038 F CA -0.464 57.556 58.000 0.033 0.000 1.157 1038 F CB 1.360 40.396 39.000 0.059 0.000 1.167 1038 F HN 0.122 nan 8.300 nan 0.000 0.529 1039 V N 4.514 124.520 119.914 0.153 0.000 2.525 1039 V HA 0.212 4.332 4.120 0.000 0.000 0.299 1039 V C -0.748 175.412 176.094 0.110 0.000 1.034 1039 V CA -1.041 61.323 62.300 0.106 0.000 0.863 1039 V CB 1.569 33.389 31.823 -0.005 0.000 0.999 1039 V HN 0.540 nan 8.190 nan 0.000 0.423 1040 F N 5.817 125.783 119.950 0.027 0.000 2.456 1040 F HA 0.515 5.042 4.527 0.000 0.000 0.358 1040 F C 0.287 176.077 175.800 -0.017 0.000 1.095 1040 F CA 0.342 58.342 58.000 -0.000 0.000 1.216 1040 F CB 0.492 39.503 39.000 0.018 0.000 1.125 1040 F HN 0.389 nan 8.300 nan 0.000 0.549 1041 K N 4.614 124.651 120.400 -0.604 0.000 2.371 1041 K HA 0.596 4.916 4.320 0.000 0.000 0.251 1041 K C -1.684 174.653 176.600 -0.438 0.000 0.934 1041 K CA -0.487 55.579 56.287 -0.368 0.000 0.798 1041 K CB 1.836 34.129 32.500 -0.346 0.000 1.204 1041 K HN 0.672 nan 8.250 nan 0.000 0.427 1042 S N 1.439 117.078 115.700 -0.102 0.000 2.583 1042 S HA 0.265 4.735 4.470 0.000 0.000 0.294 1042 S C -1.697 172.971 174.600 0.113 0.000 1.121 1042 S CA -0.541 57.664 58.200 0.008 0.000 0.910 1042 S CB 0.840 64.101 63.200 0.101 0.000 1.102 1042 S HN 0.507 nan 8.310 nan 0.000 0.451 1043 S N 3.822 119.576 115.700 0.091 0.000 2.523 1043 S HA 0.328 4.798 4.470 0.000 0.000 0.275 1043 S C 0.914 175.563 174.600 0.083 0.000 1.281 1043 S CA -0.530 57.682 58.200 0.020 0.000 1.050 1043 S CB 0.141 63.326 63.200 -0.025 0.000 0.937 1043 S HN 0.704 nan 8.310 nan 0.000 0.492 1044 F N 0.464 120.520 119.950 0.176 0.000 2.710 1044 F HA 0.427 4.954 4.527 0.000 0.000 0.298 1044 F C 0.379 176.248 175.800 0.115 0.000 1.137 1044 F CA -0.388 57.721 58.000 0.181 0.000 1.444 1044 F CB -0.092 39.010 39.000 0.171 0.000 1.111 1044 F HN 0.458 nan 8.300 nan 0.000 0.580 1045 D N 0.135 120.333 120.400 -0.336 0.000 2.878 1045 D HA 0.227 4.867 4.640 0.000 0.000 0.211 1045 D C -1.564 174.511 176.300 -0.375 0.000 1.271 1045 D CA -0.623 53.201 54.000 -0.293 0.000 0.845 1045 D CB 1.241 41.908 40.800 -0.222 0.000 1.679 1045 D HN -0.166 nan 8.370 nan 0.000 0.536 1046 K N 2.865 123.090 120.400 -0.292 0.000 2.296 1046 K HA 0.558 4.878 4.320 0.000 0.000 0.257 1046 K C 0.269 176.693 176.600 -0.294 0.000 1.088 1046 K CA -0.420 55.728 56.287 -0.230 0.000 0.980 1046 K CB 1.021 33.462 32.500 -0.098 0.000 1.430 1046 K HN 0.443 nan 8.250 nan 0.000 0.441 1047 A N 2.667 125.196 122.820 -0.484 0.000 2.238 1047 A HA -0.059 4.261 4.320 0.000 0.000 0.208 1047 A C 0.890 178.385 177.584 -0.149 0.000 1.177 1047 A CA 0.449 52.256 52.037 -0.383 0.000 0.804 1047 A CB -0.631 17.987 19.000 -0.637 0.000 0.823 1047 A HN 0.810 nan 8.150 nan 0.000 0.482 1048 N N -1.341 117.312 118.700 -0.077 0.000 2.433 1048 N HA 0.130 4.871 4.740 0.000 0.000 0.270 1048 N C -0.347 175.206 175.510 0.071 0.000 1.354 1048 N CA -0.747 52.338 53.050 0.058 0.000 0.889 1048 N CB 0.508 39.114 38.487 0.199 0.000 1.285 1048 N HN -0.073 nan 8.380 nan 0.000 0.503 1049 R N 0.535 121.042 120.500 0.013 0.000 2.734 1049 R HA 0.095 4.435 4.340 0.000 0.000 0.266 1049 R C 0.920 177.244 176.300 0.041 0.000 1.044 1049 R CA 0.043 56.161 56.100 0.031 0.000 1.128 1049 R CB 0.600 30.905 30.300 0.008 0.000 1.010 1049 R HN 0.207 nan 8.270 nan 0.000 0.461 1050 S N 0.378 116.111 115.700 0.055 0.000 2.368 1050 S HA -0.093 4.377 4.470 0.000 0.000 0.224 1050 S C 1.043 175.653 174.600 0.016 0.000 1.029 1050 S CA 1.070 59.296 58.200 0.043 0.000 0.988 1050 S CB 0.046 63.278 63.200 0.053 0.000 0.838 1050 S HN 0.651 nan 8.310 nan 0.000 0.462 1051 S N -0.068 115.644 115.700 0.019 0.000 2.565 1051 S HA 0.404 4.874 4.470 0.000 0.000 0.290 1051 S C 0.633 175.203 174.600 -0.050 0.000 1.150 1051 S CA -0.716 57.483 58.200 -0.001 0.000 1.058 1051 S CB 1.033 64.266 63.200 0.054 0.000 1.032 1051 S HN 0.151 nan 8.310 nan 0.000 0.510 1052 I N 3.635 124.113 120.570 -0.153 0.000 2.756 1052 I HA 0.031 4.201 4.170 0.000 0.000 0.262 1052 I C 1.225 177.193 176.117 -0.250 0.000 1.225 1052 I CA 1.658 62.820 61.300 -0.229 0.000 1.472 1052 I CB -0.366 37.438 38.000 -0.328 0.000 1.094 1052 I HN 0.832 nan 8.210 nan 0.000 0.454 1053 H N -1.362 117.713 119.070 0.008 0.000 2.539 1053 H HA 0.313 4.869 4.556 0.000 0.000 0.269 1053 H C 0.967 176.314 175.328 0.032 0.000 0.980 1053 H CA -0.094 55.964 56.048 0.017 0.000 1.152 1053 H CB 0.159 29.931 29.762 0.018 0.000 1.407 1053 H HN 0.166 nan 8.280 nan 0.000 0.564 1054 S N 0.441 116.207 115.700 0.111 0.000 2.632 1054 S HA 0.098 4.568 4.470 0.000 0.000 0.271 1054 S C -0.276 174.391 174.600 0.112 0.000 1.260 1054 S CA -0.797 57.472 58.200 0.116 0.000 1.010 1054 S CB 0.773 64.027 63.200 0.090 0.000 0.965 1054 S HN 0.228 nan 8.310 nan 0.000 0.534 1055 F N 1.944 121.895 119.950 0.000 0.000 2.578 1055 F HA 0.147 4.674 4.527 0.000 0.000 0.376 1055 F C 1.323 177.097 175.800 -0.044 0.000 1.085 1055 F CA 0.415 58.399 58.000 -0.027 0.000 1.260 1055 F CB 0.391 39.379 39.000 -0.021 0.000 1.095 1055 F HN 0.563 nan 8.300 nan 0.000 0.573 1056 R N 3.000 123.006 120.500 -0.823 0.000 2.167 1056 R HA 0.473 4.814 4.340 0.000 0.000 0.195 1056 R C 0.521 176.286 176.300 -0.892 0.000 1.027 1056 R CA 0.178 55.902 56.100 -0.627 0.000 1.114 1056 R CB 0.295 30.371 30.300 -0.374 0.000 1.075 1056 R HN 0.885 nan 8.270 nan 0.000 0.538 1057 G N -0.722 107.299 108.800 -1.297 0.000 2.356 1057 G HA2 -0.037 3.923 3.960 0.000 0.000 0.288 1057 G HA3 -0.037 3.923 3.960 0.000 0.000 0.288 1057 G C -1.259 173.239 174.900 -0.670 0.000 1.302 1057 G CA -0.848 43.715 45.100 -0.894 0.000 0.887 1057 G HN 0.329 nan 8.290 nan 0.000 0.521 1058 H N 0.170 119.224 119.070 -0.027 0.000 2.486 1058 H HA 0.521 5.077 4.556 0.000 0.000 0.284 1058 H C 1.075 176.442 175.328 0.065 0.000 1.103 1058 H CA 0.862 56.867 56.048 -0.072 0.000 1.089 1058 H CB 0.596 30.117 29.762 -0.401 0.000 1.603 1058 H HN 1.710 nan 8.280 nan 0.000 0.557 1059 G N 0.385 109.306 108.800 0.201 0.000 2.690 1059 G HA2 -0.231 3.729 3.960 0.000 0.000 0.686 1059 G HA3 -0.231 3.729 3.960 0.000 0.000 0.686 1059 G C 0.356 175.418 174.900 0.270 0.000 1.277 1059 G CA -0.276 44.968 45.100 0.240 0.000 0.799 1059 G HN 0.233 nan 8.290 nan 0.000 0.613 1060 L N 0.885 122.174 121.223 0.110 0.000 1.994 1060 L HA -0.004 4.336 4.340 0.000 0.000 0.208 1060 L C 2.452 179.235 176.870 -0.144 0.000 1.071 1060 L CA 3.289 57.926 54.840 -0.339 0.000 0.745 1060 L CB -1.055 40.783 42.059 -0.368 0.000 0.892 1060 L HN 1.020 nan 8.230 nan 0.000 0.431 1061 E N -1.172 119.038 120.200 0.017 0.000 2.049 1061 E HA -0.336 4.014 4.350 0.000 0.000 0.198 1061 E C 2.264 178.915 176.600 0.085 0.000 1.007 1061 E CA 1.972 58.399 56.400 0.045 0.000 0.809 1061 E CB -0.490 29.258 29.700 0.079 0.000 0.749 1061 E HN 0.560 nan 8.360 nan 0.000 0.450 1062 Y N 0.488 120.822 120.300 0.056 0.000 2.145 1062 Y HA -0.134 4.416 4.550 0.000 0.000 0.286 1062 Y C 2.149 178.111 175.900 0.103 0.000 1.145 1062 Y CA 2.161 60.311 58.100 0.084 0.000 1.148 1062 Y CB -0.767 37.774 38.460 0.135 0.000 0.981 1062 Y HN 0.133 nan 8.280 nan 0.000 0.507 1063 G N -0.384 108.602 108.800 0.310 0.000 2.459 1063 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 1063 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 1063 G C 1.716 176.678 174.900 0.103 0.000 1.183 1063 G CA 1.603 46.872 45.100 0.282 0.000 0.776 1063 G HN 0.370 nan 8.290 nan 0.000 0.552 1064 V N 0.964 120.882 119.914 0.008 0.000 2.332 1064 V HA -0.186 3.934 4.120 0.000 0.000 0.248 1064 V C 2.687 178.759 176.094 -0.038 0.000 1.055 1064 V CA 2.349 64.638 62.300 -0.018 0.000 1.038 1064 V CB -0.426 31.356 31.823 -0.069 0.000 0.651 1064 V HN 0.492 nan 8.190 nan 0.000 0.450 1065 K N 0.298 120.647 120.400 -0.085 0.000 2.057 1065 K HA -0.180 4.140 4.320 0.000 0.000 0.207 1065 K C 2.159 178.663 176.600 -0.159 0.000 1.049 1065 K CA 1.620 57.831 56.287 -0.128 0.000 0.931 1065 K CB -0.320 32.077 32.500 -0.172 0.000 0.714 1065 K HN 0.427 nan 8.250 nan 0.000 0.440 1066 A N 1.136 123.829 122.820 -0.213 0.000 1.898 1066 A HA -0.076 4.244 4.320 0.000 0.000 0.216 1066 A C 2.098 179.647 177.584 -0.058 0.000 1.181 1066 A CA 1.124 53.060 52.037 -0.168 0.000 0.620 1066 A CB -0.507 18.397 19.000 -0.160 0.000 0.819 1066 A HN 0.315 nan 8.150 nan 0.000 0.442 1067 L N -1.160 120.067 121.223 0.008 0.000 2.056 1067 L HA -0.134 4.206 4.340 0.000 0.000 0.207 1067 L C 2.765 179.626 176.870 -0.014 0.000 1.078 1067 L CA 1.594 56.461 54.840 0.044 0.000 0.749 1067 L CB -0.433 41.703 42.059 0.127 0.000 0.901 1067 L HN 0.448 nan 8.230 nan 0.000 0.433 1068 R N 0.645 121.129 120.500 -0.026 0.000 2.096 1068 R HA -0.228 4.112 4.340 0.000 0.000 0.235 1068 R C 2.306 178.564 176.300 -0.070 0.000 1.127 1068 R CA 1.491 57.568 56.100 -0.038 0.000 0.968 1068 R CB -0.001 30.275 30.300 -0.041 0.000 0.861 1068 R HN 0.019 nan 8.270 nan 0.000 0.440 1069 K N 0.061 120.406 120.400 -0.092 0.000 2.097 1069 K HA -0.062 4.259 4.320 0.000 0.000 0.206 1069 K C 1.718 178.231 176.600 -0.146 0.000 1.049 1069 K CA 1.393 57.608 56.287 -0.121 0.000 0.933 1069 K CB -0.234 32.193 32.500 -0.122 0.000 0.717 1069 K HN 0.069 nan 8.250 nan 0.000 0.442 1070 V N 1.029 120.863 119.914 -0.133 0.000 2.307 1070 V HA -0.197 3.923 4.120 0.000 0.000 0.245 1070 V C 2.435 178.494 176.094 -0.058 0.000 1.045 1070 V CA 2.075 64.300 62.300 -0.124 0.000 1.024 1070 V CB -0.473 31.087 31.823 -0.437 0.000 0.651 1070 V HN 0.442 nan 8.190 nan 0.000 0.449 1071 K N 0.283 120.646 120.400 -0.061 0.000 2.057 1071 K HA -0.271 4.049 4.320 0.000 0.000 0.207 1071 K C 2.215 178.790 176.600 -0.042 0.000 1.049 1071 K CA 2.158 58.435 56.287 -0.016 0.000 0.931 1071 K CB -0.179 32.321 32.500 0.001 0.000 0.714 1071 K HN 0.595 nan 8.250 nan 0.000 0.440 1072 E N 0.488 120.638 120.200 -0.083 0.000 2.051 1072 E HA -0.251 4.099 4.350 0.000 0.000 0.192 1072 E C 1.921 178.416 176.600 -0.175 0.000 0.991 1072 E CA 1.499 57.835 56.400 -0.106 0.000 0.799 1072 E CB 0.011 29.646 29.700 -0.108 0.000 0.748 1072 E HN 0.435 nan 8.360 nan 0.000 0.449 1073 E N -1.381 118.638 120.200 -0.303 0.000 2.158 1073 E HA -0.103 4.247 4.350 0.000 0.000 0.191 1073 E C 0.872 177.055 176.600 -0.694 0.000 0.982 1073 E CA 0.798 56.861 56.400 -0.562 0.000 0.823 1073 E CB 0.135 29.335 29.700 -0.833 0.000 0.766 1073 E HN 0.286 nan 8.360 nan 0.000 0.468 1074 F N -1.231 118.662 119.950 -0.095 0.000 2.706 1074 F HA 0.371 4.898 4.527 0.000 0.000 0.313 1074 F C 1.262 177.027 175.800 -0.058 0.000 1.096 1074 F CA 0.269 58.218 58.000 -0.085 0.000 1.219 1074 F CB 1.144 40.074 39.000 -0.117 0.000 1.051 1074 F HN 0.063 nan 8.300 nan 0.000 0.568 1075 G N 1.488 110.329 108.800 0.069 0.000 2.225 1075 G HA2 -0.289 3.671 3.960 0.000 0.000 0.267 1075 G HA3 -0.289 3.671 3.960 0.000 0.000 0.267 1075 G C -0.160 174.790 174.900 0.085 0.000 1.024 1075 G CA -0.108 45.026 45.100 0.056 0.000 0.784 1075 G HN 0.141 nan 8.290 nan 0.000 0.507 1076 L N 0.062 121.347 121.223 0.104 0.000 2.357 1076 L HA 0.496 4.836 4.340 0.000 0.000 0.273 1076 L C 1.054 177.990 176.870 0.110 0.000 1.080 1076 L CA -0.552 54.358 54.840 0.116 0.000 0.803 1076 L CB 1.087 43.217 42.059 0.119 0.000 1.174 1076 L HN 0.163 nan 8.230 nan 0.000 0.443 1077 K N 2.580 123.057 120.400 0.127 0.000 2.219 1077 K HA 0.414 4.734 4.320 0.000 0.000 0.258 1077 K C -0.707 175.979 176.600 0.143 0.000 1.008 1077 K CA -0.413 55.941 56.287 0.112 0.000 0.928 1077 K CB 0.805 33.364 32.500 0.098 0.000 0.983 1077 K HN 0.319 nan 8.250 nan 0.000 0.484 1078 I N 0.737 121.382 120.570 0.124 0.000 2.689 1078 I HA 0.277 4.447 4.170 0.000 0.000 0.299 1078 I C -0.021 176.164 176.117 0.114 0.000 1.059 1078 I CA -0.412 60.982 61.300 0.156 0.000 1.055 1078 I CB 1.910 39.997 38.000 0.145 0.000 1.243 1078 I HN 0.571 nan 8.210 nan 0.000 0.425 1079 T N 2.821 117.446 114.554 0.118 0.000 2.993 1079 T HA 0.609 4.960 4.350 0.000 0.000 0.312 1079 T C -1.073 173.683 174.700 0.093 0.000 1.115 1079 T CA -0.212 61.934 62.100 0.077 0.000 1.027 1079 T CB 1.587 70.472 68.868 0.029 0.000 1.116 1079 T HN 0.850 nan 8.240 nan 0.000 0.464 1080 T N 2.481 117.091 114.554 0.093 0.000 2.853 1080 T HA 0.563 4.913 4.350 0.000 0.000 0.311 1080 T C -1.984 172.734 174.700 0.030 0.000 1.307 1080 T CA -0.710 61.450 62.100 0.099 0.000 1.019 1080 T CB 1.474 70.476 68.868 0.224 0.000 1.264 1080 T HN 0.799 nan 8.240 nan 0.000 0.497 1081 D N 2.664 123.017 120.400 -0.080 0.000 2.193 1081 D HA 0.507 5.147 4.640 0.000 0.000 0.249 1081 D C 0.334 176.360 176.300 -0.457 0.000 1.034 1081 D CA -0.647 53.212 54.000 -0.234 0.000 0.902 1081 D CB 0.951 41.596 40.800 -0.258 0.000 1.182 1081 D HN 0.765 nan 8.370 nan 0.000 0.436 1082 I N -2.274 118.019 120.570 -0.462 0.000 2.607 1082 I HA 0.393 4.563 4.170 0.000 0.000 0.305 1082 I C 0.075 175.732 176.117 -0.766 0.000 0.995 1082 I CA -0.876 60.140 61.300 -0.474 0.000 1.148 1082 I CB 1.994 39.875 38.000 -0.198 0.000 1.323 1082 I HN 0.328 nan 8.210 nan 0.000 0.461 1083 H N 1.678 120.689 119.070 -0.099 0.000 3.017 1083 H HA 0.438 4.994 4.556 0.000 0.000 0.255 1083 H C -0.343 174.946 175.328 -0.066 0.000 0.990 1083 H CA 0.046 56.047 56.048 -0.078 0.000 1.205 1083 H CB 1.152 30.875 29.762 -0.066 0.000 1.460 1083 H HN 0.658 nan 8.280 nan 0.000 0.478 1084 E N 0.094 120.238 120.200 -0.093 0.000 2.383 1084 E HA 0.262 4.613 4.350 0.000 0.000 0.275 1084 E C 0.147 176.617 176.600 -0.217 0.000 0.918 1084 E CA -0.396 55.955 56.400 -0.081 0.000 0.764 1084 E CB 2.723 32.462 29.700 0.065 0.000 1.252 1084 E HN -0.146 nan 8.360 nan 0.000 0.449 1085 S N 1.458 117.137 115.700 -0.034 0.000 2.389 1085 S HA -0.190 4.280 4.470 0.000 0.000 0.231 1085 S C 1.569 176.168 174.600 -0.001 0.000 1.052 1085 S CA 1.957 60.157 58.200 0.001 0.000 1.053 1085 S CB -0.288 62.964 63.200 0.087 0.000 0.886 1085 S HN 0.735 nan 8.310 nan 0.000 0.456 1086 W N 1.880 123.211 121.300 0.051 0.000 2.468 1086 W HA -0.089 4.572 4.660 0.000 0.000 0.262 1086 W C 1.211 177.755 176.519 0.043 0.000 1.241 1086 W CA 0.769 58.139 57.345 0.042 0.000 1.232 1086 W CB -0.860 28.623 29.460 0.038 0.000 1.124 1086 W HN 0.427 nan 8.180 nan 0.000 0.597 1087 Q N 0.913 120.272 119.800 -0.735 0.000 2.311 1087 Q HA 0.014 4.354 4.340 0.000 0.000 0.203 1087 Q C 2.676 178.539 176.000 -0.229 0.000 0.954 1087 Q CA 1.220 56.628 55.803 -0.659 0.000 0.885 1087 Q CB -0.325 27.949 28.738 -0.773 0.000 0.963 1087 Q HN 0.306 nan 8.270 nan 0.000 0.471 1088 A N 1.973 124.709 122.820 -0.140 0.000 1.859 1088 A HA -0.303 4.017 4.320 0.000 0.000 0.217 1088 A C 1.993 179.568 177.584 -0.015 0.000 1.198 1088 A CA 1.808 53.813 52.037 -0.054 0.000 0.629 1088 A CB -0.625 18.360 19.000 -0.025 0.000 0.830 1088 A HN 0.436 nan 8.150 nan 0.000 0.446 1089 E N -0.413 119.797 120.200 0.016 0.000 2.033 1089 E HA -0.184 4.167 4.350 0.000 0.000 0.199 1089 E C -0.458 176.156 176.600 0.024 0.000 1.011 1089 E CA 1.716 58.136 56.400 0.034 0.000 0.815 1089 E CB -0.665 29.072 29.700 0.062 0.000 0.755 1089 E HN 0.516 nan 8.360 nan 0.000 0.451 1090 P HA -0.104 nan 4.420 nan 0.000 0.217 1090 P C 1.620 178.903 177.300 -0.028 0.000 1.150 1090 P CA 0.991 64.095 63.100 0.006 0.000 0.832 1090 P CB 0.010 31.725 31.700 0.025 0.000 0.787 1091 V N 0.919 120.803 119.914 -0.049 0.000 2.515 1091 V HA -0.162 3.958 4.120 0.000 0.000 0.250 1091 V C 2.808 178.907 176.094 0.009 0.000 1.058 1091 V CA 1.876 64.158 62.300 -0.030 0.000 1.064 1091 V CB -1.629 30.194 31.823 0.001 0.000 0.675 1091 V HN 0.097 nan 8.190 nan 0.000 0.461 1092 A N -0.554 122.272 122.820 0.010 0.000 2.070 1092 A HA -0.232 4.088 4.320 0.000 0.000 0.220 1092 A C 2.127 179.724 177.584 0.021 0.000 1.159 1092 A CA 1.616 53.665 52.037 0.021 0.000 0.656 1092 A CB -0.429 18.583 19.000 0.021 0.000 0.800 1092 A HN 0.631 nan 8.150 nan 0.000 0.453 1093 E N -1.186 119.022 120.200 0.014 0.000 2.153 1093 E HA -0.099 4.251 4.350 0.000 0.000 0.194 1093 E C 1.715 178.325 176.600 0.016 0.000 0.988 1093 E CA 1.326 57.733 56.400 0.013 0.000 0.811 1093 E CB -0.011 29.692 29.700 0.006 0.000 0.746 1093 E HN 0.440 nan 8.360 nan 0.000 0.466 1094 V N -0.422 119.505 119.914 0.021 0.000 3.484 1094 V HA 0.318 4.439 4.120 0.000 0.000 0.252 1094 V C 0.139 176.263 176.094 0.050 0.000 1.282 1094 V CA 0.383 62.701 62.300 0.030 0.000 1.104 1094 V CB 0.815 32.654 31.823 0.028 0.000 0.868 1094 V HN 0.116 nan 8.190 nan 0.000 0.457 1095 A N 0.550 123.403 122.820 0.056 0.000 2.354 1095 A HA 0.293 4.613 4.320 0.000 0.000 0.281 1095 A C 0.803 178.422 177.584 0.059 0.000 1.174 1095 A CA 0.126 52.203 52.037 0.068 0.000 0.828 1095 A CB 0.010 19.054 19.000 0.074 0.000 1.099 1095 A HN 0.522 nan 8.150 nan 0.000 0.516 1096 D N 1.641 122.079 120.400 0.063 0.000 2.194 1096 D HA 0.047 4.688 4.640 0.000 0.000 0.204 1096 D C 0.142 176.480 176.300 0.064 0.000 0.964 1096 D CA 1.421 55.458 54.000 0.061 0.000 0.846 1096 D CB 0.272 41.110 40.800 0.064 0.000 0.962 1096 D HN 0.571 nan 8.370 nan 0.000 0.490 1097 I N 1.529 122.132 120.570 0.055 0.000 2.478 1097 I HA 0.269 4.440 4.170 0.000 0.000 0.287 1097 I C -0.463 175.680 176.117 0.043 0.000 1.042 1097 I CA -0.598 60.733 61.300 0.051 0.000 1.067 1097 I CB 2.689 40.689 38.000 0.000 0.000 1.233 1097 I HN -0.305 nan 8.210 nan 0.000 0.431 1098 I N 5.710 126.306 120.570 0.044 0.000 2.325 1098 I HA 0.214 4.384 4.170 0.000 0.000 0.291 1098 I C 0.156 176.276 176.117 0.005 0.000 1.019 1098 I CA -0.255 61.060 61.300 0.024 0.000 1.302 1098 I CB 1.337 39.347 38.000 0.017 0.000 1.401 1098 I HN 0.606 nan 8.210 nan 0.000 0.485 1099 Q N 6.770 126.558 119.800 -0.020 0.000 2.243 1099 Q HA 0.405 4.746 4.340 0.000 0.000 0.252 1099 Q C -1.161 174.780 176.000 -0.100 0.000 0.909 1099 Q CA -0.690 55.083 55.803 -0.050 0.000 0.922 1099 Q CB 1.391 30.106 28.738 -0.039 0.000 1.215 1099 Q HN 0.487 nan 8.270 nan 0.000 0.427 1100 I N 6.466 126.979 120.570 -0.096 0.000 2.330 1100 I HA 0.337 4.507 4.170 0.000 0.000 0.289 1100 I C -2.180 173.856 176.117 -0.134 0.000 1.001 1100 I CA -2.604 58.632 61.300 -0.106 0.000 1.193 1100 I CB 0.846 38.810 38.000 -0.061 0.000 1.345 1100 I HN 0.556 nan 8.210 nan 0.000 0.461 1101 P HA 0.027 nan 4.420 nan 0.000 0.266 1101 P C 0.688 177.894 177.300 -0.157 0.000 1.193 1101 P CA 0.164 63.165 63.100 -0.165 0.000 0.770 1101 P CB 0.881 32.532 31.700 -0.081 0.000 0.836 1102 A N 2.730 125.379 122.820 -0.285 0.000 1.873 1102 A HA -0.236 4.084 4.320 0.000 0.000 0.218 1102 A C 1.692 179.268 177.584 -0.013 0.000 1.193 1102 A CA 1.840 53.714 52.037 -0.272 0.000 0.629 1102 A CB -1.715 17.015 19.000 -0.451 0.000 0.826 1102 A HN 0.520 nan 8.150 nan 0.000 0.447 1103 F N -0.255 119.725 119.950 0.050 0.000 2.333 1103 F HA -0.001 4.526 4.527 0.000 0.000 0.300 1103 F C 1.642 177.554 175.800 0.186 0.000 1.083 1103 F CA 0.462 58.584 58.000 0.203 0.000 1.395 1103 F CB -0.576 38.492 39.000 0.115 0.000 1.056 1103 F HN 0.108 nan 8.300 nan 0.000 0.529 1104 L N -0.573 120.805 121.223 0.259 0.000 2.667 1104 L HA 0.087 4.427 4.340 0.000 0.000 0.232 1104 L C 1.980 178.918 176.870 0.114 0.000 1.138 1104 L CA -0.001 54.935 54.840 0.160 0.000 0.921 1104 L CB -0.725 41.391 42.059 0.094 0.000 1.180 1104 L HN 0.250 nan 8.230 nan 0.000 0.487 1105 C N -1.145 118.227 119.300 0.121 0.000 2.421 1105 C HA -0.026 4.434 4.460 0.000 0.000 0.296 1105 C C 2.172 177.211 174.990 0.082 0.000 1.470 1105 C CA 0.058 59.109 59.018 0.056 0.000 1.779 1105 C CB -0.978 26.750 27.740 -0.020 0.000 1.715 1105 C HN 0.468 nan 8.230 nan 0.000 0.564 1106 R N -0.280 120.302 120.500 0.137 0.000 2.437 1106 R HA 0.146 4.486 4.340 0.000 0.000 0.257 1106 R C 0.119 176.446 176.300 0.045 0.000 0.927 1106 R CA -0.016 56.141 56.100 0.094 0.000 1.078 1106 R CB -0.011 30.368 30.300 0.131 0.000 1.161 1106 R HN 0.563 nan 8.270 nan 0.000 0.529 1107 Q N 1.409 121.238 119.800 0.047 0.000 2.431 1107 Q HA 0.075 4.415 4.340 0.000 0.000 0.234 1107 Q C 0.785 176.794 176.000 0.016 0.000 1.203 1107 Q CA 0.271 56.091 55.803 0.028 0.000 0.902 1107 Q CB 0.852 29.612 28.738 0.037 0.000 1.455 1107 Q HN 0.058 nan 8.270 nan 0.000 0.515 1108 T N 1.579 116.135 114.554 0.003 0.000 2.620 1108 T HA -0.210 4.140 4.350 0.000 0.000 0.267 1108 T C 0.969 175.676 174.700 0.011 0.000 1.044 1108 T CA 1.892 63.988 62.100 -0.006 0.000 1.161 1108 T CB 0.049 68.900 68.868 -0.029 0.000 0.862 1108 T HN 0.495 nan 8.240 nan 0.000 0.438 1109 D N 0.595 121.006 120.400 0.019 0.000 2.149 1109 D HA -0.044 4.596 4.640 0.000 0.000 0.198 1109 D C 2.042 178.361 176.300 0.032 0.000 0.990 1109 D CA 0.601 54.621 54.000 0.033 0.000 0.839 1109 D CB -0.419 40.405 40.800 0.041 0.000 0.948 1109 D HN 0.197 nan 8.370 nan 0.000 0.460 1110 L N 0.521 121.757 121.223 0.022 0.000 2.056 1110 L HA -0.079 4.261 4.340 0.000 0.000 0.207 1110 L C 2.262 179.135 176.870 0.004 0.000 1.078 1110 L CA 1.206 56.049 54.840 0.005 0.000 0.749 1110 L CB -0.429 41.629 42.059 -0.002 0.000 0.901 1110 L HN -0.010 nan 8.230 nan 0.000 0.433 1111 L N -1.643 119.587 121.223 0.012 0.000 2.017 1111 L HA -0.235 4.105 4.340 0.000 0.000 0.208 1111 L C 2.412 179.303 176.870 0.034 0.000 1.073 1111 L CA 0.709 55.560 54.840 0.017 0.000 0.745 1111 L CB -0.685 41.384 42.059 0.016 0.000 0.894 1111 L HN 0.258 nan 8.230 nan 0.000 0.432 1112 L N -0.043 121.208 121.223 0.046 0.000 2.083 1112 L HA -0.164 4.176 4.340 0.000 0.000 0.209 1112 L C 2.745 179.648 176.870 0.055 0.000 1.083 1112 L CA 2.013 56.895 54.840 0.070 0.000 0.752 1112 L CB -1.312 40.798 42.059 0.086 0.000 0.899 1112 L HN 0.192 nan 8.230 nan 0.000 0.433 1113 A N -0.984 121.860 122.820 0.040 0.000 1.902 1113 A HA -0.119 4.202 4.320 0.000 0.000 0.217 1113 A C 2.473 180.071 177.584 0.023 0.000 1.181 1113 A CA 1.745 53.801 52.037 0.033 0.000 0.623 1113 A CB -0.778 18.235 19.000 0.021 0.000 0.818 1113 A HN 0.401 nan 8.150 nan 0.000 0.443 1114 A N -0.152 122.678 122.820 0.015 0.000 1.873 1114 A HA 0.224 4.544 4.320 0.000 0.000 0.215 1114 A C 2.524 180.125 177.584 0.028 0.000 1.186 1114 A CA 1.929 53.974 52.037 0.014 0.000 0.616 1114 A CB -1.095 17.909 19.000 0.007 0.000 0.823 1114 A HN 1.064 nan 8.150 nan 0.000 0.442 1115 A N 1.090 123.932 122.820 0.036 0.000 1.917 1115 A HA -0.224 4.096 4.320 0.000 0.000 0.219 1115 A C 2.053 179.658 177.584 0.035 0.000 1.182 1115 A CA 2.094 54.156 52.037 0.042 0.000 0.633 1115 A CB -0.592 18.441 19.000 0.056 0.000 0.819 1115 A HN 0.719 nan 8.150 nan 0.000 0.448 1116 K N 0.023 120.444 120.400 0.035 0.000 2.486 1116 K HA -0.051 4.269 4.320 0.000 0.000 0.194 1116 K C 1.417 178.031 176.600 0.024 0.000 1.033 1116 K CA 1.487 57.790 56.287 0.027 0.000 1.004 1116 K CB -0.619 31.899 32.500 0.030 0.000 0.798 1116 K HN 0.489 nan 8.250 nan 0.000 0.495 1117 T N -3.048 111.522 114.554 0.027 0.000 3.023 1117 T HA 0.135 4.485 4.350 0.000 0.000 0.266 1117 T C 1.682 176.397 174.700 0.025 0.000 1.093 1117 T CA 0.769 62.884 62.100 0.026 0.000 1.129 1117 T CB -0.193 68.690 68.868 0.026 0.000 0.899 1117 T HN 0.489 nan 8.240 nan 0.000 0.491 1118 G N 1.314 110.129 108.800 0.026 0.000 2.195 1118 G HA2 -0.209 3.751 3.960 0.000 0.000 0.246 1118 G HA3 -0.209 3.751 3.960 0.000 0.000 0.246 1118 G C 0.302 175.223 174.900 0.034 0.000 0.984 1118 G CA -0.171 44.945 45.100 0.026 0.000 0.633 1118 G HN 0.617 nan 8.290 nan 0.000 0.525 1119 R N 0.852 121.375 120.500 0.039 0.000 2.637 1119 R HA 0.706 5.046 4.340 0.000 0.000 0.269 1119 R C 0.894 177.233 176.300 0.064 0.000 1.089 1119 R CA 0.264 56.394 56.100 0.050 0.000 1.177 1119 R CB 0.193 30.521 30.300 0.048 0.000 1.091 1119 R HN 0.707 nan 8.270 nan 0.000 0.540 1120 A N 0.973 123.846 122.820 0.089 0.000 2.386 1120 A HA 0.398 4.718 4.320 0.000 0.000 0.248 1120 A C -0.302 177.360 177.584 0.131 0.000 1.082 1120 A CA -0.344 51.773 52.037 0.133 0.000 0.789 1120 A CB 0.570 19.705 19.000 0.225 0.000 1.025 1120 A HN 0.345 nan 8.150 nan 0.000 0.490 1121 V N 2.287 122.294 119.914 0.154 0.000 2.531 1121 V HA 0.359 4.479 4.120 0.000 0.000 0.301 1121 V C -0.531 175.674 176.094 0.184 0.000 1.034 1121 V CA -0.804 61.569 62.300 0.123 0.000 0.865 1121 V CB 1.739 33.605 31.823 0.072 0.000 0.995 1121 V HN 0.932 nan 8.190 nan 0.000 0.424 1122 N N 3.824 122.597 118.700 0.122 0.000 2.446 1122 N HA 0.497 5.237 4.740 0.000 0.000 0.265 1122 N C -1.138 174.381 175.510 0.016 0.000 0.975 1122 N CA -0.274 52.840 53.050 0.107 0.000 0.928 1122 N CB 1.855 40.345 38.487 0.006 0.000 1.160 1122 N HN 0.381 nan 8.380 nan 0.000 0.495 1123 V N 4.188 124.111 119.914 0.015 0.000 2.370 1123 V HA 0.344 4.464 4.120 0.000 0.000 0.279 1123 V C 0.278 176.312 176.094 -0.100 0.000 1.029 1123 V CA -0.851 61.424 62.300 -0.042 0.000 0.870 1123 V CB 1.074 32.885 31.823 -0.020 0.000 0.984 1123 V HN 0.493 nan 8.190 nan 0.000 0.451 1124 K N 3.858 124.158 120.400 -0.167 0.000 2.379 1124 K HA 0.177 4.497 4.320 0.000 0.000 0.284 1124 K C 0.083 176.550 176.600 -0.223 0.000 1.044 1124 K CA -0.178 55.961 56.287 -0.248 0.000 0.974 1124 K CB 0.724 33.022 32.500 -0.337 0.000 0.962 1124 K HN 0.626 nan 8.250 nan 0.000 0.474 1125 K N 1.711 121.976 120.400 -0.224 0.000 2.383 1125 K HA 0.100 4.420 4.320 0.000 0.000 0.286 1125 K C 0.303 176.692 176.600 -0.351 0.000 1.051 1125 K CA -0.142 56.001 56.287 -0.240 0.000 0.974 1125 K CB 0.425 32.806 32.500 -0.198 0.000 0.968 1125 K HN 0.693 nan 8.250 nan 0.000 0.475 1126 G N 3.146 111.647 108.800 -0.498 0.000 2.484 1126 G HA2 -0.093 3.867 3.960 0.000 0.000 0.235 1126 G HA3 -0.093 3.867 3.960 0.000 0.000 0.235 1126 G C 0.178 174.615 174.900 -0.772 0.000 1.282 1126 G CA -0.402 44.175 45.100 -0.871 0.000 0.857 1126 G HN 0.807 nan 8.290 nan 0.000 0.571 1127 Q N 0.618 120.123 119.800 -0.491 0.000 2.437 1127 Q HA -0.033 4.307 4.340 0.000 0.000 0.210 1127 Q C 1.636 177.558 176.000 -0.131 0.000 0.972 1127 Q CA 1.284 56.972 55.803 -0.190 0.000 0.903 1127 Q CB -0.171 28.599 28.738 0.053 0.000 0.967 1127 Q HN 0.824 nan 8.270 nan 0.000 0.486 1128 F N -2.911 117.050 119.950 0.018 0.000 2.727 1128 F HA 0.349 4.876 4.527 -0.000 0.000 0.302 1128 F C 0.185 175.962 175.800 -0.040 0.000 1.097 1128 F CA -0.798 57.201 58.000 -0.002 0.000 1.330 1128 F CB 0.086 39.091 39.000 0.008 0.000 1.084 1128 F HN -0.137 nan 8.300 nan 0.000 0.578 1129 L N 1.761 122.795 121.223 -0.315 0.000 2.357 1129 L HA 0.701 5.041 4.340 0.000 0.000 0.273 1129 L C 0.260 176.974 176.870 -0.261 0.000 1.080 1129 L CA -1.297 53.412 54.840 -0.218 0.000 0.803 1129 L CB 1.197 43.069 42.059 -0.312 0.000 1.174 1129 L HN 0.215 nan 8.230 nan 0.000 0.443 1130 A N 4.742 127.360 122.820 -0.336 0.000 2.304 1130 A HA 0.625 4.945 4.320 0.000 0.000 0.301 1130 A C -1.842 175.298 177.584 -0.740 0.000 1.132 1130 A CA -1.253 50.379 52.037 -0.675 0.000 0.819 1130 A CB 0.205 18.641 19.000 -0.940 0.000 1.094 1130 A HN 0.708 nan 8.150 nan 0.000 0.492 1131 P HA -0.205 nan 4.420 nan 0.000 0.216 1131 P C 0.929 178.215 177.300 -0.024 0.000 1.157 1131 P CA 2.295 65.189 63.100 -0.343 0.000 0.880 1131 P CB -0.134 31.417 31.700 -0.248 0.000 0.791 1132 W N -0.790 120.650 121.300 0.234 0.000 2.611 1132 W HA 0.025 4.686 4.660 0.001 0.000 0.251 1132 W C 0.841 177.382 176.519 0.038 0.000 1.265 1132 W CA 0.464 57.979 57.345 0.284 0.000 1.295 1132 W CB -1.667 27.916 29.460 0.206 0.000 1.129 1132 W HN -0.102 nan 8.180 nan 0.000 0.630 1133 D N 0.795 121.150 120.400 -0.075 0.000 2.347 1133 D HA -0.117 4.523 4.640 0.000 0.000 0.215 1133 D C 2.166 178.394 176.300 -0.119 0.000 0.976 1133 D CA 1.942 55.903 54.000 -0.066 0.000 0.884 1133 D CB -0.523 40.224 40.800 -0.088 0.000 0.915 1133 D HN 0.367 nan 8.370 nan 0.000 0.526 1134 T N -1.824 112.675 114.554 -0.092 0.000 3.085 1134 T HA -0.044 4.306 4.350 0.000 0.000 0.263 1134 T C 1.716 176.180 174.700 -0.393 0.000 1.127 1134 T CA 0.490 62.533 62.100 -0.096 0.000 1.103 1134 T CB 0.158 69.101 68.868 0.126 0.000 0.921 1134 T HN 0.057 nan 8.240 nan 0.000 0.510 1135 K N 1.517 121.384 120.400 -0.889 0.000 2.032 1135 K HA -0.161 4.159 4.320 0.000 0.000 0.209 1135 K C 1.984 178.225 176.600 -0.599 0.000 1.048 1135 K CA 1.642 57.081 56.287 -1.413 0.000 0.927 1135 K CB -0.234 31.338 32.500 -1.547 0.000 0.712 1135 K HN 0.237 nan 8.250 nan 0.000 0.441 1136 N N 0.461 118.939 118.700 -0.369 0.000 2.381 1136 N HA -0.115 4.625 4.740 0.000 0.000 0.182 1136 N C 1.725 177.143 175.510 -0.153 0.000 1.025 1136 N CA 0.947 53.871 53.050 -0.209 0.000 0.888 1136 N CB -0.064 38.339 38.487 -0.141 0.000 0.965 1136 N HN 0.056 nan 8.380 nan 0.000 0.438 1137 V N 0.577 120.401 119.914 -0.151 0.000 2.358 1137 V HA -0.137 3.983 4.120 0.000 0.000 0.246 1137 V C 2.424 178.482 176.094 -0.060 0.000 1.047 1137 V CA 1.061 63.312 62.300 -0.082 0.000 1.035 1137 V CB -0.453 31.336 31.823 -0.057 0.000 0.658 1137 V HN 0.039 nan 8.190 nan 0.000 0.452 1138 V N -0.052 119.811 119.914 -0.085 0.000 2.358 1138 V HA -0.272 3.848 4.120 0.000 0.000 0.246 1138 V C 2.455 178.540 176.094 -0.015 0.000 1.047 1138 V CA 2.210 64.496 62.300 -0.023 0.000 1.035 1138 V CB -0.579 31.252 31.823 0.012 0.000 0.658 1138 V HN 0.647 nan 8.190 nan 0.000 0.452 1139 E N 0.322 120.487 120.200 -0.059 0.000 2.085 1139 E HA -0.270 4.081 4.350 0.000 0.000 0.194 1139 E C 2.288 178.903 176.600 0.026 0.000 0.994 1139 E CA 1.471 57.860 56.400 -0.019 0.000 0.801 1139 E CB -0.020 29.642 29.700 -0.063 0.000 0.743 1139 E HN 0.583 nan 8.360 nan 0.000 0.453 1140 K N 0.185 120.574 120.400 -0.018 0.000 2.026 1140 K HA -0.140 4.180 4.320 0.000 0.000 0.208 1140 K C 2.345 179.000 176.600 0.091 0.000 1.048 1140 K CA 1.229 57.512 56.287 -0.007 0.000 0.929 1140 K CB -0.168 32.306 32.500 -0.044 0.000 0.713 1140 K HN 0.193 nan 8.250 nan 0.000 0.439 1141 L N 1.235 122.495 121.223 0.061 0.000 2.017 1141 L HA -0.229 4.111 4.340 0.000 0.000 0.208 1141 L C 2.380 179.306 176.870 0.092 0.000 1.073 1141 L CA 1.472 56.355 54.840 0.072 0.000 0.745 1141 L CB -0.375 41.712 42.059 0.046 0.000 0.894 1141 L HN 0.166 nan 8.230 nan 0.000 0.432 1142 K N -0.538 119.915 120.400 0.089 0.000 2.057 1142 K HA -0.226 4.094 4.320 0.000 0.000 0.207 1142 K C 2.092 178.759 176.600 0.112 0.000 1.049 1142 K CA 1.660 57.996 56.287 0.081 0.000 0.931 1142 K CB -0.355 32.187 32.500 0.071 0.000 0.714 1142 K HN 0.129 nan 8.250 nan 0.000 0.440 1143 F N 1.265 121.213 119.950 -0.004 0.000 2.161 1143 F HA -0.144 4.383 4.527 -0.000 0.000 0.300 1143 F C 1.891 177.692 175.800 0.002 0.000 1.089 1143 F CA 1.673 59.671 58.000 -0.002 0.000 1.282 1143 F CB -0.244 38.752 39.000 -0.006 0.000 1.010 1143 F HN -0.003 nan 8.300 nan 0.000 0.485 1144 G N -1.236 107.711 108.800 0.246 0.000 2.920 1144 G HA2 0.279 4.239 3.960 0.000 0.000 0.208 1144 G HA3 0.279 4.239 3.960 0.000 0.000 0.208 1144 G C 1.267 176.189 174.900 0.037 0.000 1.159 1144 G CA 0.392 45.577 45.100 0.141 0.000 0.784 1144 G HN 0.939 nan 8.290 nan 0.000 0.535 1145 G N -1.522 107.287 108.800 0.014 0.000 2.184 1145 G HA2 0.146 4.106 3.960 0.000 0.000 0.206 1145 G HA3 0.146 4.106 3.960 0.000 0.000 0.206 1145 G C 0.471 175.380 174.900 0.014 0.000 0.995 1145 G CA 0.073 45.171 45.100 -0.002 0.000 0.651 1145 G HN 1.260 nan 8.290 nan 0.000 0.511 1146 A N 0.056 122.894 122.820 0.030 0.000 2.454 1146 A HA 0.698 5.018 4.320 0.000 0.000 0.260 1146 A C 1.057 178.652 177.584 0.018 0.000 1.106 1146 A CA 1.093 53.147 52.037 0.029 0.000 0.780 1146 A CB 0.383 19.406 19.000 0.038 0.000 1.044 1146 A HN 0.389 nan 8.150 nan 0.000 0.498 1147 K N 0.650 121.057 120.400 0.012 0.000 2.370 1147 K HA 0.103 4.423 4.320 0.000 0.000 0.194 1147 K C 0.317 176.906 176.600 -0.018 0.000 1.070 1147 K CA 0.512 56.800 56.287 0.001 0.000 0.998 1147 K CB 0.608 33.111 32.500 0.005 0.000 0.911 1147 K HN 0.802 nan 8.250 nan 0.000 0.533 1148 E N 1.758 121.948 120.200 -0.017 0.000 2.186 1148 E HA 0.293 4.643 4.350 0.000 0.000 0.255 1148 E C -1.285 175.260 176.600 -0.091 0.000 0.881 1148 E CA -0.306 56.051 56.400 -0.072 0.000 0.752 1148 E CB 0.716 30.415 29.700 -0.002 0.000 1.176 1148 E HN 0.041 nan 8.360 nan 0.000 0.421 1149 I N 4.209 124.659 120.570 -0.201 0.000 2.509 1149 I HA 0.401 4.571 4.170 0.000 0.000 0.293 1149 I C -1.077 174.864 176.117 -0.293 0.000 1.020 1149 I CA -0.951 60.272 61.300 -0.127 0.000 1.088 1149 I CB 1.312 39.294 38.000 -0.029 0.000 1.267 1149 I HN 0.502 nan 8.210 nan 0.000 0.430 1150 Y N 5.211 125.521 120.300 0.017 0.000 2.499 1150 Y HA 0.659 5.210 4.550 0.000 0.000 0.347 1150 Y C -0.546 175.354 175.900 0.001 0.000 0.987 1150 Y CA -0.820 57.282 58.100 0.004 0.000 1.044 1150 Y CB 1.976 40.428 38.460 -0.014 0.000 1.245 1150 Y HN 0.255 nan 8.280 nan 0.000 0.461 1151 L N 2.376 123.694 121.223 0.157 0.000 2.356 1151 L HA 0.593 4.934 4.340 0.000 0.000 0.277 1151 L C -0.736 176.153 176.870 0.032 0.000 0.996 1151 L CA -0.580 54.306 54.840 0.078 0.000 0.822 1151 L CB 2.158 44.274 42.059 0.095 0.000 1.256 1151 L HN 0.643 nan 8.230 nan 0.000 0.413 1152 T N 1.167 115.693 114.554 -0.047 0.000 2.779 1152 T HA 0.229 4.579 4.350 0.000 0.000 0.280 1152 T C -0.346 174.267 174.700 -0.144 0.000 0.987 1152 T CA -0.442 61.591 62.100 -0.111 0.000 0.966 1152 T CB 1.607 70.336 68.868 -0.231 0.000 0.933 1152 T HN 0.403 nan 8.240 nan 0.000 0.442 1153 E N 2.708 122.852 120.200 -0.094 0.000 2.223 1153 E HA 0.277 4.627 4.350 0.000 0.000 0.282 1153 E C 0.446 176.935 176.600 -0.184 0.000 1.046 1153 E CA -0.543 55.801 56.400 -0.094 0.000 0.857 1153 E CB 0.427 30.149 29.700 0.036 0.000 1.055 1153 E HN 0.608 nan 8.360 nan 0.000 0.409 1154 R N 3.088 123.457 120.500 -0.217 0.000 2.615 1154 R HA 0.500 4.841 4.340 0.000 0.000 0.448 1154 R C 0.116 176.314 176.300 -0.170 0.000 1.009 1154 R CA -0.192 55.764 56.100 -0.241 0.000 1.111 1154 R CB 0.080 30.190 30.300 -0.316 0.000 1.461 1154 R HN 0.631 nan 8.270 nan 0.000 0.587 1155 G N -0.017 108.691 108.800 -0.153 0.000 2.663 1155 G HA2 -0.021 3.939 3.960 0.000 0.000 0.686 1155 G HA3 -0.021 3.939 3.960 0.000 0.000 0.686 1155 G C -0.884 173.942 174.900 -0.123 0.000 1.246 1155 G CA -0.465 44.560 45.100 -0.125 0.000 0.795 1155 G HN 0.189 nan 8.290 nan 0.000 0.627 1156 T N 0.985 115.483 114.554 -0.093 0.000 2.876 1156 T HA 0.652 5.002 4.350 0.000 0.000 0.289 1156 T C 0.448 175.167 174.700 0.030 0.000 1.014 1156 T CA -0.069 61.994 62.100 -0.061 0.000 0.986 1156 T CB 1.685 70.502 68.868 -0.085 0.000 1.021 1156 T HN 0.876 nan 8.240 nan 0.000 0.458 1157 T N 3.082 117.674 114.554 0.064 0.000 2.831 1157 T HA 0.145 4.496 4.350 0.000 0.000 0.291 1157 T C -0.714 174.088 174.700 0.169 0.000 0.981 1157 T CA 0.478 62.648 62.100 0.117 0.000 1.174 1157 T CB -0.513 68.426 68.868 0.118 0.000 0.929 1157 T HN 0.421 nan 8.240 nan 0.000 0.532 1158 F N 4.069 124.009 119.950 -0.017 0.000 2.676 1158 F HA 0.527 5.054 4.527 0.000 0.000 0.371 1158 F C 0.714 176.480 175.800 -0.057 0.000 1.141 1158 F CA 0.015 57.991 58.000 -0.040 0.000 1.133 1158 F CB -0.094 38.885 39.000 -0.036 0.000 1.376 1158 F HN 0.926 nan 8.300 nan 0.000 0.491 1159 G N 2.948 111.522 108.800 -0.376 0.000 2.645 1159 G HA2 -0.288 3.672 3.960 0.000 0.000 0.239 1159 G HA3 -0.288 3.672 3.960 0.000 0.000 0.239 1159 G C -1.335 173.411 174.900 -0.257 0.000 1.331 1159 G CA -0.441 44.374 45.100 -0.475 0.000 0.890 1159 G HN 0.517 nan 8.290 nan 0.000 0.572 1160 Y N 1.590 121.856 120.300 -0.055 0.000 2.310 1160 Y HA 0.449 4.999 4.550 0.000 0.000 0.326 1160 Y C 1.540 177.452 175.900 0.021 0.000 1.151 1160 Y CA -0.445 57.650 58.100 -0.008 0.000 1.195 1160 Y CB 0.933 39.386 38.460 -0.013 0.000 1.210 1160 Y HN 0.657 nan 8.280 nan 0.000 0.483 1161 N N 1.454 120.289 118.700 0.225 0.000 2.708 1161 N HA -0.325 4.415 4.740 0.000 0.000 0.249 1161 N C -0.706 174.887 175.510 0.138 0.000 1.097 1161 N CA 1.046 54.187 53.050 0.151 0.000 0.710 1161 N CB -1.123 37.437 38.487 0.121 0.000 1.032 1161 N HN 0.876 nan 8.380 nan 0.000 0.551 1162 N N -0.388 118.400 118.700 0.148 0.000 2.396 1162 N HA 0.618 5.358 4.740 0.000 0.000 0.275 1162 N C -1.429 174.184 175.510 0.171 0.000 1.218 1162 N CA -0.551 52.593 53.050 0.158 0.000 0.812 1162 N CB 1.680 40.280 38.487 0.188 0.000 1.592 1162 N HN -0.027 nan 8.380 nan 0.000 0.480 1163 L N 1.700 123.004 121.223 0.135 0.000 2.371 1163 L HA 0.708 5.048 4.340 0.000 0.000 0.262 1163 L C -0.831 176.042 176.870 0.005 0.000 1.006 1163 L CA -0.990 53.903 54.840 0.088 0.000 0.818 1163 L CB 2.108 44.191 42.059 0.040 0.000 1.354 1163 L HN 0.279 nan 8.230 nan 0.000 0.415 1164 V N 1.972 121.835 119.914 -0.085 0.000 2.914 1164 V HA 0.601 4.721 4.120 0.000 0.000 0.314 1164 V C -1.018 174.941 176.094 -0.224 0.000 1.084 1164 V CA -0.505 61.644 62.300 -0.251 0.000 0.963 1164 V CB 2.699 34.175 31.823 -0.580 0.000 1.025 1164 V HN 0.399 nan 8.190 nan 0.000 0.432 1165 V N 4.469 124.223 119.914 -0.268 0.000 2.347 1165 V HA 0.412 4.532 4.120 0.000 0.000 0.280 1165 V C -0.505 175.324 176.094 -0.443 0.000 1.021 1165 V CA -0.456 61.605 62.300 -0.399 0.000 0.847 1165 V CB 1.496 32.969 31.823 -0.583 0.000 0.990 1165 V HN 0.916 nan 8.190 nan 0.000 0.444 1166 D N 4.032 124.218 120.400 -0.356 0.000 2.479 1166 D HA 0.260 4.900 4.640 0.000 0.000 0.218 1166 D C 0.722 176.888 176.300 -0.224 0.000 1.131 1166 D CA -0.417 53.456 54.000 -0.212 0.000 0.916 1166 D CB 0.485 41.199 40.800 -0.142 0.000 1.022 1166 D HN 0.399 nan 8.370 nan 0.000 0.515 1167 F N 1.730 121.634 119.950 -0.077 0.000 2.529 1167 F HA -0.041 4.486 4.527 0.000 0.000 0.297 1167 F C 2.218 177.980 175.800 -0.062 0.000 1.114 1167 F CA 0.495 58.445 58.000 -0.085 0.000 1.467 1167 F CB 0.022 38.953 39.000 -0.114 0.000 1.096 1167 F HN 0.266 nan 8.300 nan 0.000 0.586 1168 R N -0.276 120.274 120.500 0.083 0.000 2.237 1168 R HA -0.121 4.219 4.340 0.000 0.000 0.219 1168 R C 2.452 178.773 176.300 0.036 0.000 1.080 1168 R CA 1.216 57.357 56.100 0.068 0.000 0.995 1168 R CB -0.483 29.868 30.300 0.085 0.000 0.875 1168 R HN 0.338 nan 8.270 nan 0.000 0.462 1169 S N 0.462 116.154 115.700 -0.013 0.000 2.423 1169 S HA -0.097 4.373 4.470 0.000 0.000 0.231 1169 S C 1.826 176.402 174.600 -0.041 0.000 1.014 1169 S CA 0.673 58.846 58.200 -0.045 0.000 0.965 1169 S CB -0.092 63.045 63.200 -0.105 0.000 0.785 1169 S HN 0.069 nan 8.310 nan 0.000 0.495 1170 L N 2.752 123.964 121.223 -0.017 0.000 1.976 1170 L HA 0.070 4.410 4.340 0.000 0.000 0.209 1170 L C -0.395 176.429 176.870 -0.078 0.000 1.071 1170 L CA 1.818 56.644 54.840 -0.025 0.000 0.746 1170 L CB -1.569 40.503 42.059 0.021 0.000 0.890 1170 L HN 0.265 nan 8.230 nan 0.000 0.432 1171 P HA -0.134 nan 4.420 nan 0.000 0.221 1171 P C 2.032 179.236 177.300 -0.161 0.000 1.150 1171 P CA 1.513 64.552 63.100 -0.101 0.000 0.800 1171 P CB 0.139 31.806 31.700 -0.055 0.000 0.787 1172 I N -0.531 119.961 120.570 -0.130 0.000 2.163 1172 I HA -0.187 3.984 4.170 0.000 0.000 0.240 1172 I C 2.751 178.546 176.117 -0.537 0.000 1.081 1172 I CA 1.485 62.670 61.300 -0.192 0.000 1.353 1172 I CB -0.631 37.396 38.000 0.045 0.000 1.054 1172 I HN -0.181 nan 8.210 nan 0.000 0.407 1173 M N 0.125 119.508 119.600 -0.361 0.000 2.374 1173 M HA -0.167 4.313 4.480 0.000 0.000 0.264 1173 M C 2.074 177.982 176.300 -0.653 0.000 1.067 1173 M CA 1.166 56.180 55.300 -0.476 0.000 1.103 1173 M CB -0.405 32.151 32.600 -0.072 0.000 1.402 1173 M HN -0.000 nan 8.290 nan 0.000 0.444 1174 K N 1.112 121.254 120.400 -0.431 0.000 2.442 1174 K HA -0.118 4.203 4.320 0.000 0.000 0.198 1174 K C 1.636 178.006 176.600 -0.383 0.000 1.044 1174 K CA 1.322 57.422 56.287 -0.313 0.000 0.948 1174 K CB -0.170 32.211 32.500 -0.199 0.000 0.762 1174 K HN 0.410 nan 8.250 nan 0.000 0.472 1175 Q N -1.304 118.100 119.800 -0.660 0.000 2.224 1175 Q HA -0.122 4.218 4.340 0.000 0.000 0.203 1175 Q C 0.578 176.430 176.000 -0.246 0.000 0.970 1175 Q CA 1.657 57.152 55.803 -0.513 0.000 0.865 1175 Q CB -0.022 28.288 28.738 -0.713 0.000 0.922 1175 Q HN 0.640 nan 8.270 nan 0.000 0.445 1176 W N -2.668 118.635 121.300 0.006 0.000 2.534 1176 W HA 0.698 5.358 4.660 -0.000 0.000 0.339 1176 W C -0.096 176.409 176.519 -0.024 0.000 0.961 1176 W CA -0.150 57.194 57.345 -0.003 0.000 1.545 1176 W CB 0.290 29.756 29.460 0.009 0.000 1.104 1176 W HN -0.115 nan 8.180 nan 0.000 0.538 1177 A N 0.666 123.513 122.820 0.045 0.000 2.566 1177 A HA 0.597 4.917 4.320 0.000 0.000 0.290 1177 A C -1.155 176.389 177.584 -0.066 0.000 1.071 1177 A CA -1.249 50.799 52.037 0.019 0.000 0.658 1177 A CB 0.880 19.947 19.000 0.112 0.000 1.285 1177 A HN 0.016 nan 8.150 nan 0.000 0.427 1178 K N 0.349 120.676 120.400 -0.121 0.000 2.270 1178 K HA 0.522 4.842 4.320 0.000 0.000 0.276 1178 K C -0.882 175.741 176.600 0.037 0.000 1.023 1178 K CA -0.228 56.008 56.287 -0.084 0.000 0.955 1178 K CB 1.320 33.691 32.500 -0.214 0.000 0.975 1178 K HN 0.372 nan 8.250 nan 0.000 0.471 1179 V N 4.901 124.843 119.914 0.047 0.000 2.435 1179 V HA 0.333 4.453 4.120 0.000 0.000 0.290 1179 V C -0.182 175.961 176.094 0.081 0.000 1.030 1179 V CA -0.862 61.474 62.300 0.059 0.000 0.881 1179 V CB 1.332 33.158 31.823 0.005 0.000 0.983 1179 V HN 0.584 nan 8.190 nan 0.000 0.445 1180 I N 4.329 124.946 120.570 0.078 0.000 2.493 1180 I HA 0.382 4.552 4.170 0.000 0.000 0.298 1180 I C -0.780 175.391 176.117 0.089 0.000 0.998 1180 I CA -0.862 60.466 61.300 0.046 0.000 1.137 1180 I CB 1.699 39.690 38.000 -0.015 0.000 1.310 1180 I HN 0.665 nan 8.210 nan 0.000 0.445 1181 Y N 4.913 125.222 120.300 0.015 0.000 2.331 1181 Y HA 0.318 4.868 4.550 0.000 0.000 0.338 1181 Y C -0.013 175.928 175.900 0.068 0.000 0.976 1181 Y CA -0.874 57.249 58.100 0.038 0.000 1.137 1181 Y CB 0.848 39.377 38.460 0.114 0.000 1.172 1181 Y HN 0.505 nan 8.280 nan 0.000 0.478 1182 D N 5.333 125.363 120.400 -0.617 0.000 2.422 1182 D HA 0.217 4.858 4.640 0.000 0.000 0.227 1182 D C 0.659 176.505 176.300 -0.756 0.000 1.190 1182 D CA 0.351 54.068 54.000 -0.473 0.000 0.905 1182 D CB 1.143 41.636 40.800 -0.512 0.000 1.034 1182 D HN 0.813 nan 8.370 nan 0.000 0.507 1183 A N 2.922 125.450 122.820 -0.487 0.000 2.067 1183 A HA -0.114 4.206 4.320 0.000 0.000 0.219 1183 A C 1.946 179.494 177.584 -0.060 0.000 1.158 1183 A CA 1.770 53.660 52.037 -0.246 0.000 0.661 1183 A CB -0.260 18.822 19.000 0.137 0.000 0.801 1183 A HN 0.611 nan 8.150 nan 0.000 0.452 1184 T N -3.934 110.587 114.554 -0.055 0.000 2.983 1184 T HA 0.014 4.364 4.350 0.000 0.000 0.250 1184 T C 1.664 176.266 174.700 -0.163 0.000 1.037 1184 T CA 1.213 63.258 62.100 -0.092 0.000 1.142 1184 T CB -0.552 68.237 68.868 -0.133 0.000 0.876 1184 T HN 0.563 nan 8.240 nan 0.000 0.455 1185 H N 1.214 120.249 119.070 -0.058 0.000 2.495 1185 H HA 0.279 4.835 4.556 0.000 0.000 0.287 1185 H C 2.423 177.692 175.328 -0.097 0.000 1.033 1185 H CA 1.047 57.039 56.048 -0.093 0.000 1.307 1185 H CB -0.035 29.619 29.762 -0.179 0.000 1.401 1185 H HN 0.287 nan 8.280 nan 0.000 0.555 1186 S N 0.156 115.836 115.700 -0.034 0.000 2.469 1186 S HA -0.098 4.372 4.470 0.000 0.000 0.238 1186 S C 1.925 176.551 174.600 0.044 0.000 0.998 1186 S CA 1.133 59.318 58.200 -0.024 0.000 0.957 1186 S CB -0.065 63.113 63.200 -0.036 0.000 0.764 1186 S HN 0.467 nan 8.310 nan 0.000 0.514 1187 V N 0.243 120.200 119.914 0.070 0.000 3.578 1187 V HA 0.243 4.363 4.120 0.000 0.000 0.290 1187 V C 0.381 176.537 176.094 0.103 0.000 1.376 1187 V CA -0.528 61.843 62.300 0.119 0.000 1.083 1187 V CB -0.874 31.062 31.823 0.189 0.000 0.911 1187 V HN 0.489 nan 8.190 nan 0.000 0.433 1188 Q N 1.309 121.153 119.800 0.073 0.000 2.354 1188 Q HA 0.576 4.916 4.340 0.000 0.000 0.244 1188 Q C -0.671 175.382 176.000 0.089 0.000 0.969 1188 Q CA -0.458 55.390 55.803 0.076 0.000 0.885 1188 Q CB 1.342 30.128 28.738 0.079 0.000 1.241 1188 Q HN 0.511 nan 8.270 nan 0.000 0.461 1189 L N 2.747 124.024 121.223 0.091 0.000 2.313 1189 L HA 0.415 4.755 4.340 0.000 0.000 0.273 1189 L C -2.280 174.648 176.870 0.097 0.000 1.028 1189 L CA -2.438 52.461 54.840 0.098 0.000 0.871 1189 L CB 1.059 43.176 42.059 0.097 0.000 1.242 1189 L HN 0.491 nan 8.230 nan 0.000 0.434 1190 P HA -0.034 nan 4.420 nan 0.000 0.260 1190 P C 1.048 178.410 177.300 0.103 0.000 1.172 1190 P CA 0.689 63.861 63.100 0.120 0.000 0.760 1190 P CB 0.681 32.471 31.700 0.149 0.000 0.773 1191 G N 3.353 112.207 108.800 0.091 0.000 2.200 1191 G HA2 -0.335 3.625 3.960 0.000 0.000 0.267 1191 G HA3 -0.335 3.625 3.960 0.000 0.000 0.267 1191 G C 1.334 176.268 174.900 0.058 0.000 0.993 1191 G CA 0.485 45.625 45.100 0.067 0.000 0.701 1191 G HN 0.724 nan 8.290 nan 0.000 0.524 1192 G N -0.585 108.255 108.800 0.067 0.000 2.462 1192 G HA2 0.039 3.999 3.960 0.000 0.000 0.220 1192 G HA3 0.039 3.999 3.960 0.000 0.000 0.220 1192 G C 1.231 176.161 174.900 0.049 0.000 1.121 1192 G CA 1.224 46.362 45.100 0.062 0.000 0.758 1192 G HN 0.532 nan 8.290 nan 0.000 0.559 1193 L N 0.482 121.732 121.223 0.045 0.000 2.741 1193 L HA 0.363 4.703 4.340 0.000 0.000 0.237 1193 L C 1.927 178.817 176.870 0.032 0.000 1.178 1193 L CA 0.372 55.234 54.840 0.036 0.000 0.973 1193 L CB -0.380 41.700 42.059 0.035 0.000 1.255 1193 L HN 0.409 nan 8.230 nan 0.000 0.498 1194 G N 0.955 109.774 108.800 0.031 0.000 5.045 1194 G HA2 -0.372 3.588 3.960 0.000 0.000 0.229 1194 G HA3 -0.372 3.588 3.960 0.000 0.000 0.229 1194 G C 0.845 175.762 174.900 0.029 0.000 1.440 1194 G CA 0.405 45.520 45.100 0.024 0.000 0.936 1194 G HN 0.409 nan 8.290 nan 0.000 0.690 1195 D N 1.536 121.958 120.400 0.036 0.000 2.349 1195 D HA 0.255 4.896 4.640 0.000 0.000 0.214 1195 D C 0.770 177.100 176.300 0.051 0.000 1.063 1195 D CA 0.737 54.764 54.000 0.046 0.000 0.847 1195 D CB 0.378 41.212 40.800 0.057 0.000 0.933 1195 D HN 0.606 nan 8.370 nan 0.000 0.513 1196 K N -0.497 119.932 120.400 0.049 0.000 2.555 1196 K HA 0.409 4.729 4.320 0.000 0.000 0.279 1196 K C -1.043 175.591 176.600 0.056 0.000 0.986 1196 K CA -0.749 55.571 56.287 0.054 0.000 0.880 1196 K CB 2.276 34.806 32.500 0.050 0.000 1.474 1196 K HN -0.218 nan 8.250 nan 0.000 0.433 1197 S N 0.146 115.885 115.700 0.065 0.000 2.601 1197 S HA 0.452 4.922 4.470 0.000 0.000 0.271 1197 S C 0.200 174.835 174.600 0.059 0.000 1.305 1197 S CA -0.614 57.628 58.200 0.070 0.000 1.022 1197 S CB 1.331 64.582 63.200 0.085 0.000 0.940 1197 S HN 0.695 nan 8.310 nan 0.000 0.525 1198 G N -0.060 108.777 108.800 0.062 0.000 2.702 1198 G HA2 0.803 4.763 3.960 0.000 0.000 0.254 1198 G HA3 0.803 4.763 3.960 0.000 0.000 0.254 1198 G C -0.170 174.764 174.900 0.058 0.000 1.380 1198 G CA -0.423 44.710 45.100 0.054 0.000 1.042 1198 G HN 1.030 nan 8.290 nan 0.000 0.557 1199 G N -1.845 106.992 108.800 0.061 0.000 2.387 1199 G HA2 0.462 4.422 3.960 0.000 0.000 0.294 1199 G HA3 0.462 4.422 3.960 0.000 0.000 0.294 1199 G C -1.209 173.740 174.900 0.082 0.000 1.509 1199 G CA -0.822 44.321 45.100 0.071 0.000 0.806 1199 G HN 0.517 nan 8.290 nan 0.000 0.546 1200 M N 1.667 121.342 119.600 0.125 0.000 1.987 1200 M HA 0.303 4.784 4.480 0.000 0.000 0.298 1200 M C 1.271 177.615 176.300 0.074 0.000 0.892 1200 M CA -0.694 54.681 55.300 0.125 0.000 0.885 1200 M CB 2.071 34.865 32.600 0.323 0.000 1.469 1200 M HN 0.714 nan 8.290 nan 0.000 0.389 1201 R N 2.302 122.802 120.500 -0.001 0.000 2.127 1201 R HA -0.161 4.179 4.340 0.000 0.000 0.238 1201 R C 1.923 178.193 176.300 -0.051 0.000 1.134 1201 R CA 2.248 58.343 56.100 -0.009 0.000 0.975 1201 R CB 0.150 30.436 30.300 -0.024 0.000 0.865 1201 R HN 0.714 nan 8.270 nan 0.000 0.447 1202 E N -0.170 119.905 120.200 -0.208 0.000 2.331 1202 E HA -0.216 4.134 4.350 0.000 0.000 0.199 1202 E C 1.069 177.480 176.600 -0.315 0.000 1.008 1202 E CA 1.207 57.414 56.400 -0.322 0.000 0.843 1202 E CB -0.297 29.082 29.700 -0.534 0.000 0.761 1202 E HN 0.538 nan 8.360 nan 0.000 0.507 1203 F N 0.460 120.463 119.950 0.088 0.000 2.749 1203 F HA 0.288 4.815 4.527 0.000 0.000 0.300 1203 F C 2.124 178.013 175.800 0.149 0.000 1.103 1203 F CA -0.482 57.580 58.000 0.103 0.000 1.342 1203 F CB 0.042 39.096 39.000 0.089 0.000 1.098 1203 F HN -0.139 nan 8.300 nan 0.000 0.586 1204 I N 0.148 120.884 120.570 0.277 0.000 2.091 1204 I HA -0.382 3.788 4.170 0.000 0.000 0.239 1204 I C 2.474 178.803 176.117 0.353 0.000 1.061 1204 I CA 1.917 63.377 61.300 0.267 0.000 1.317 1204 I CB -0.505 37.592 38.000 0.162 0.000 1.031 1204 I HN 0.190 nan 8.210 nan 0.000 0.401 1205 F N 2.448 122.471 119.950 0.121 0.000 2.102 1205 F HA -0.150 4.377 4.527 0.000 0.000 0.298 1205 F C -0.256 175.607 175.800 0.105 0.000 1.105 1205 F CA 1.066 59.126 58.000 0.100 0.000 1.239 1205 F CB -1.055 37.980 39.000 0.058 0.000 0.991 1205 F HN 0.018 nan 8.300 nan 0.000 0.474 1206 P HA -0.207 nan 4.420 nan 0.000 0.215 1206 P C 1.810 179.138 177.300 0.047 0.000 1.153 1206 P CA 1.651 64.748 63.100 -0.005 0.000 0.853 1206 P CB -0.294 31.455 31.700 0.081 0.000 0.788 1207 L N -1.140 120.198 121.223 0.191 0.000 2.201 1207 L HA -0.067 4.273 4.340 0.000 0.000 0.212 1207 L C 2.758 179.719 176.870 0.151 0.000 1.105 1207 L CA 0.856 55.829 54.840 0.221 0.000 0.775 1207 L CB -0.655 41.653 42.059 0.416 0.000 0.913 1207 L HN -0.100 nan 8.230 nan 0.000 0.440 1208 I N -0.215 120.530 120.570 0.293 0.000 2.439 1208 I HA -0.245 3.925 4.170 0.000 0.000 0.251 1208 I C 2.743 178.926 176.117 0.111 0.000 1.139 1208 I CA 1.011 62.496 61.300 0.309 0.000 1.438 1208 I CB -0.023 38.238 38.000 0.435 0.000 1.085 1208 I HN 0.211 nan 8.210 nan 0.000 0.427 1209 R N 0.574 121.103 120.500 0.049 0.000 2.096 1209 R HA -0.126 4.214 4.340 0.000 0.000 0.235 1209 R C 2.344 178.541 176.300 -0.171 0.000 1.127 1209 R CA 1.365 57.426 56.100 -0.065 0.000 0.968 1209 R CB -0.479 29.709 30.300 -0.187 0.000 0.861 1209 R HN 0.409 nan 8.270 nan 0.000 0.440 1210 A N 1.531 124.174 122.820 -0.295 0.000 1.877 1210 A HA -0.125 4.195 4.320 0.000 0.000 0.216 1210 A C 2.424 179.628 177.584 -0.633 0.000 1.186 1210 A CA 1.708 53.395 52.037 -0.584 0.000 0.620 1210 A CB -0.659 17.751 19.000 -0.983 0.000 0.822 1210 A HN 0.384 nan 8.150 nan 0.000 0.443 1211 A N -0.032 122.487 122.820 -0.502 0.000 1.883 1211 A HA -0.077 4.243 4.320 0.000 0.000 0.217 1211 A C 2.327 179.848 177.584 -0.104 0.000 1.186 1211 A CA 2.585 54.463 52.037 -0.266 0.000 0.624 1211 A CB -1.331 17.435 19.000 -0.389 0.000 0.822 1211 A HN 1.173 nan 8.150 nan 0.000 0.444 1212 V N -2.727 117.164 119.914 -0.038 0.000 2.667 1212 V HA 0.080 4.201 4.120 0.000 0.000 0.252 1212 V C 2.467 178.598 176.094 0.061 0.000 1.065 1212 V CA 1.585 63.904 62.300 0.032 0.000 1.083 1212 V CB -1.334 30.497 31.823 0.014 0.000 0.692 1212 V HN 0.509 nan 8.190 nan 0.000 0.468 1213 A N 0.485 123.294 122.820 -0.019 0.000 1.930 1213 A HA -0.011 4.309 4.320 0.000 0.000 0.217 1213 A C 2.330 179.959 177.584 0.075 0.000 1.175 1213 A CA 1.934 53.989 52.037 0.030 0.000 0.627 1213 A CB -0.665 18.285 19.000 -0.083 0.000 0.815 1213 A HN 0.427 nan 8.150 nan 0.000 0.443 1214 V N -0.849 119.021 119.914 -0.073 0.000 2.379 1214 V HA 0.264 4.384 4.120 0.000 0.000 0.245 1214 V C 1.337 177.316 176.094 -0.191 0.000 1.044 1214 V CA 1.334 63.582 62.300 -0.087 0.000 1.036 1214 V CB -1.263 30.492 31.823 -0.113 0.000 0.664 1214 V HN 1.258 nan 8.190 nan 0.000 0.453 1215 G N -0.268 108.349 108.800 -0.305 0.000 3.400 1215 G HA2 0.072 4.032 3.960 0.000 0.000 0.679 1215 G HA3 0.072 4.032 3.960 0.000 0.000 0.679 1215 G C -0.733 173.972 174.900 -0.325 0.000 1.239 1215 G CA -0.659 43.996 45.100 -0.740 0.000 1.049 1215 G HN 0.997 nan 8.290 nan 0.000 0.539 1216 C N 0.324 119.548 119.300 -0.126 0.000 3.285 1216 C HA 0.882 5.342 4.460 0.000 0.000 0.320 1216 C C 0.618 175.683 174.990 0.125 0.000 1.411 1216 C CA -0.534 58.498 59.018 0.024 0.000 1.429 1216 C CB 1.892 29.701 27.740 0.116 0.000 1.812 1216 C HN 0.634 nan 8.230 nan 0.000 0.454 1217 D N 0.296 120.733 120.400 0.061 0.000 2.339 1217 D HA 0.402 5.042 4.640 0.000 0.000 0.217 1217 D C 0.773 176.897 176.300 -0.294 0.000 1.050 1217 D CA 1.313 55.329 54.000 0.027 0.000 0.856 1217 D CB 0.892 41.724 40.800 0.053 0.000 0.922 1217 D HN 1.100 nan 8.370 nan 0.000 0.518 1218 G N 0.081 108.595 108.800 -0.477 0.000 2.328 1218 G HA2 0.378 4.338 3.960 0.000 0.000 0.295 1218 G HA3 0.378 4.338 3.960 0.000 0.000 0.295 1218 G C -1.469 173.188 174.900 -0.405 0.000 1.413 1218 G CA -0.441 44.029 45.100 -1.050 0.000 0.817 1218 G HN 0.053 nan 8.290 nan 0.000 0.546 1219 V N -2.110 117.612 119.914 -0.320 0.000 2.914 1219 V HA 0.899 5.019 4.120 0.000 0.000 0.314 1219 V C -1.022 175.085 176.094 0.022 0.000 1.084 1219 V CA -1.251 61.072 62.300 0.039 0.000 0.963 1219 V CB 1.892 33.852 31.823 0.229 0.000 1.025 1219 V HN 1.339 nan 8.190 nan 0.000 0.432 1220 F N 4.572 124.457 119.950 -0.108 0.000 2.449 1220 F HA 0.883 5.411 4.527 0.000 0.000 0.342 1220 F C -0.520 175.213 175.800 -0.111 0.000 1.127 1220 F CA -1.119 56.803 58.000 -0.129 0.000 0.975 1220 F CB 1.730 40.644 39.000 -0.143 0.000 1.146 1220 F HN 0.605 nan 8.300 nan 0.000 0.444 1221 M N 5.856 125.289 119.600 -0.277 0.000 2.213 1221 M HA 0.312 4.793 4.480 0.000 0.000 0.286 1221 M C -1.116 174.976 176.300 -0.348 0.000 1.008 1221 M CA -0.512 54.680 55.300 -0.181 0.000 0.937 1221 M CB 2.456 35.004 32.600 -0.088 0.000 1.600 1221 M HN 0.521 nan 8.290 nan 0.000 0.450 1222 E N 1.557 121.605 120.200 -0.254 0.000 2.249 1222 E HA 0.472 4.822 4.350 0.000 0.000 0.280 1222 E C -0.535 175.984 176.600 -0.136 0.000 1.016 1222 E CA -0.278 55.979 56.400 -0.239 0.000 0.830 1222 E CB 2.078 31.689 29.700 -0.147 0.000 1.081 1222 E HN 0.484 nan 8.360 nan 0.000 0.395 1223 T N 1.958 116.440 114.554 -0.119 0.000 2.903 1223 T HA 0.269 4.619 4.350 0.000 0.000 0.299 1223 T C -1.667 173.046 174.700 0.021 0.000 1.093 1223 T CA -0.627 61.445 62.100 -0.047 0.000 1.002 1223 T CB 1.301 70.132 68.868 -0.062 0.000 1.127 1223 T HN 0.466 nan 8.240 nan 0.000 0.488 1224 H N 2.796 121.831 119.070 -0.057 0.000 2.996 1224 H HA 0.377 4.934 4.556 0.000 0.000 0.368 1224 H C -2.482 172.830 175.328 -0.028 0.000 1.185 1224 H CA -1.697 54.329 56.048 -0.037 0.000 1.160 1224 H CB 2.616 32.356 29.762 -0.036 0.000 1.820 1224 H HN 0.327 nan 8.280 nan 0.000 0.547 1225 P HA -0.077 nan 4.420 nan 0.000 0.216 1225 P C -0.715 176.700 177.300 0.192 0.000 1.150 1225 P CA 1.475 64.618 63.100 0.072 0.000 0.837 1225 P CB 0.412 32.091 31.700 -0.035 0.000 0.786 1226 E N -2.338 118.122 120.200 0.434 0.000 2.761 1226 E HA 0.155 4.505 4.350 0.000 0.000 0.266 1226 E C -2.251 174.303 176.600 -0.077 0.000 1.097 1226 E CA -1.664 54.825 56.400 0.148 0.000 0.773 1226 E CB 1.175 30.935 29.700 0.099 0.000 1.453 1226 E HN 0.043 nan 8.360 nan 0.000 0.388 1227 P HA -0.311 nan 4.420 nan 0.000 0.218 1227 P C 1.110 178.272 177.300 -0.230 0.000 1.154 1227 P CA 1.542 64.516 63.100 -0.211 0.000 0.872 1227 P CB 0.172 31.823 31.700 -0.082 0.000 0.790 1228 E N 0.167 120.283 120.200 -0.140 0.000 2.267 1228 E HA -0.186 4.165 4.350 0.000 0.000 0.197 1228 E C 1.223 177.745 176.600 -0.129 0.000 0.998 1228 E CA 1.099 57.436 56.400 -0.106 0.000 0.830 1228 E CB -0.660 29.003 29.700 -0.061 0.000 0.751 1228 E HN 0.311 nan 8.360 nan 0.000 0.491 1229 K N 0.595 120.884 120.400 -0.185 0.000 2.358 1229 K HA 0.301 4.621 4.320 0.000 0.000 0.197 1229 K C 0.220 176.669 176.600 -0.252 0.000 1.025 1229 K CA 0.052 56.242 56.287 -0.160 0.000 1.104 1229 K CB 0.919 33.375 32.500 -0.074 0.000 0.855 1229 K HN 0.097 nan 8.250 nan 0.000 0.531 1230 A N 1.203 123.767 122.820 -0.427 0.000 2.498 1230 A HA 0.067 4.387 4.320 0.000 0.000 0.239 1230 A C 0.929 178.399 177.584 -0.190 0.000 1.068 1230 A CA -0.023 51.773 52.037 -0.401 0.000 0.766 1230 A CB 0.066 18.831 19.000 -0.393 0.000 1.003 1230 A HN 0.314 nan 8.150 nan 0.000 0.497 1231 L N 1.596 122.709 121.223 -0.183 0.000 2.599 1231 L HA 0.089 4.429 4.340 0.000 0.000 0.230 1231 L C 0.682 177.549 176.870 -0.006 0.000 1.141 1231 L CA 0.810 55.527 54.840 -0.204 0.000 0.877 1231 L CB -0.843 40.798 42.059 -0.697 0.000 1.009 1231 L HN 0.836 nan 8.230 nan 0.000 0.447 1232 S N -3.324 112.386 115.700 0.016 0.000 2.552 1232 S HA 0.290 4.760 4.470 0.000 0.000 0.272 1232 S C -0.467 174.152 174.600 0.032 0.000 1.150 1232 S CA -0.941 57.306 58.200 0.077 0.000 0.849 1232 S CB 1.752 65.052 63.200 0.165 0.000 1.113 1232 S HN 0.164 nan 8.310 nan 0.000 0.458 1233 D N 0.375 120.797 120.400 0.036 0.000 2.737 1233 D HA -0.180 4.460 4.640 0.000 0.000 0.233 1233 D C 1.234 177.512 176.300 -0.036 0.000 1.155 1233 D CA 1.142 55.145 54.000 0.006 0.000 0.667 1233 D CB -1.243 39.557 40.800 0.001 0.000 1.060 1233 D HN 0.936 nan 8.370 nan 0.000 0.427 1234 A N -0.673 122.119 122.820 -0.046 0.000 2.019 1234 A HA -0.144 4.176 4.320 0.000 0.000 0.219 1234 A C 2.291 179.838 177.584 -0.061 0.000 1.164 1234 A CA 1.669 53.656 52.037 -0.083 0.000 0.644 1234 A CB -0.056 18.891 19.000 -0.088 0.000 0.805 1234 A HN 0.326 nan 8.150 nan 0.000 0.449 1235 S N -0.900 114.780 115.700 -0.033 0.000 2.461 1235 S HA -0.060 4.410 4.470 0.000 0.000 0.228 1235 S C 1.865 176.452 174.600 -0.021 0.000 1.005 1235 S CA 1.553 59.742 58.200 -0.019 0.000 0.942 1235 S CB -0.143 63.060 63.200 0.004 0.000 0.776 1235 S HN 0.907 nan 8.310 nan 0.000 0.514 1236 T N -1.256 113.274 114.554 -0.040 0.000 2.975 1236 T HA 0.239 4.589 4.350 0.000 0.000 0.257 1236 T C 0.350 175.009 174.700 -0.068 0.000 1.003 1236 T CA -0.321 61.747 62.100 -0.052 0.000 0.932 1236 T CB -0.003 68.811 68.868 -0.090 0.000 1.087 1236 T HN 0.141 nan 8.240 nan 0.000 0.512 1237 Q N 1.368 121.127 119.800 -0.068 0.000 2.313 1237 Q HA 0.386 4.726 4.340 0.000 0.000 0.266 1237 Q C -0.847 175.132 176.000 -0.035 0.000 0.989 1237 Q CA -0.524 55.246 55.803 -0.055 0.000 0.890 1237 Q CB 1.283 29.998 28.738 -0.037 0.000 1.200 1237 Q HN 0.297 nan 8.270 nan 0.000 0.396 1238 L N 5.510 126.713 121.223 -0.033 0.000 2.380 1238 L HA 0.273 4.613 4.340 0.000 0.000 0.273 1238 L C -2.352 174.511 176.870 -0.011 0.000 1.138 1238 L CA -1.601 53.222 54.840 -0.028 0.000 0.832 1238 L CB 0.641 42.675 42.059 -0.041 0.000 1.124 1238 L HN 0.394 nan 8.230 nan 0.000 0.454 1239 P HA -0.031 nan 4.420 nan 0.000 0.264 1239 P C 0.433 177.730 177.300 -0.004 0.000 1.193 1239 P CA -0.134 62.969 63.100 0.005 0.000 0.763 1239 P CB 0.592 32.289 31.700 -0.005 0.000 0.810 1240 L N 4.563 125.790 121.223 0.007 0.000 2.129 1240 L HA -0.234 4.106 4.340 0.000 0.000 0.212 1240 L C 2.021 178.882 176.870 -0.015 0.000 1.087 1240 L CA 2.414 57.247 54.840 -0.011 0.000 0.757 1240 L CB -1.315 40.733 42.059 -0.018 0.000 0.896 1240 L HN 0.390 nan 8.230 nan 0.000 0.434 1241 S N -1.896 113.798 115.700 -0.011 0.000 2.442 1241 S HA -0.217 4.253 4.470 0.000 0.000 0.236 1241 S C 1.775 176.365 174.600 -0.017 0.000 1.007 1241 S CA 1.120 59.313 58.200 -0.011 0.000 0.965 1241 S CB -0.510 62.685 63.200 -0.008 0.000 0.773 1241 S HN 0.703 nan 8.310 nan 0.000 0.504 1242 Q N -0.178 119.604 119.800 -0.030 0.000 2.424 1242 Q HA 0.273 4.613 4.340 0.000 0.000 0.204 1242 Q C 1.811 177.767 176.000 -0.074 0.000 0.933 1242 Q CA 0.096 55.863 55.803 -0.060 0.000 0.929 1242 Q CB -0.178 28.511 28.738 -0.082 0.000 1.037 1242 Q HN 0.440 nan 8.270 nan 0.000 0.511 1243 L N 1.716 122.916 121.223 -0.038 0.000 1.990 1243 L HA -0.279 4.061 4.340 0.000 0.000 0.213 1243 L C 2.275 179.161 176.870 0.025 0.000 1.072 1243 L CA 2.234 57.065 54.840 -0.015 0.000 0.755 1243 L CB -0.505 41.563 42.059 0.015 0.000 0.889 1243 L HN 0.248 nan 8.230 nan 0.000 0.432 1244 E N -1.134 119.116 120.200 0.082 0.000 2.049 1244 E HA -0.234 4.116 4.350 0.000 0.000 0.198 1244 E C 2.091 178.774 176.600 0.138 0.000 1.007 1244 E CA 1.537 58.058 56.400 0.201 0.000 0.809 1244 E CB -0.685 29.116 29.700 0.169 0.000 0.749 1244 E HN 0.584 nan 8.360 nan 0.000 0.450 1245 G N 1.292 110.112 108.800 0.034 0.000 2.440 1245 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 1245 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 1245 G C 1.561 176.389 174.900 -0.119 0.000 1.154 1245 G CA 0.997 46.089 45.100 -0.014 0.000 0.767 1245 G HN 0.261 nan 8.290 nan 0.000 0.552 1246 I N 1.047 121.467 120.570 -0.251 0.000 2.226 1246 I HA -0.085 4.086 4.170 0.000 0.000 0.245 1246 I C 2.802 178.818 176.117 -0.169 0.000 1.100 1246 I CA 0.832 61.896 61.300 -0.393 0.000 1.374 1246 I CB -0.954 36.814 38.000 -0.387 0.000 1.057 1246 I HN 0.202 nan 8.210 nan 0.000 0.413 1247 I N 0.660 121.137 120.570 -0.154 0.000 2.179 1247 I HA -0.285 3.885 4.170 0.000 0.000 0.242 1247 I C 2.590 178.472 176.117 -0.391 0.000 1.088 1247 I CA 1.327 62.462 61.300 -0.275 0.000 1.357 1247 I CB -0.340 37.421 38.000 -0.397 0.000 1.051 1247 I HN 0.181 nan 8.210 nan 0.000 0.409 1248 E N 1.644 121.680 120.200 -0.273 0.000 2.077 1248 E HA -0.218 4.132 4.350 0.000 0.000 0.193 1248 E C 2.086 178.667 176.600 -0.033 0.000 0.989 1248 E CA 1.779 58.122 56.400 -0.094 0.000 0.800 1248 E CB -0.172 29.629 29.700 0.168 0.000 0.746 1248 E HN 0.413 nan 8.360 nan 0.000 0.452 1249 A N 1.253 124.088 122.820 0.025 0.000 1.877 1249 A HA -0.138 4.182 4.320 0.000 0.000 0.216 1249 A C 2.379 180.000 177.584 0.062 0.000 1.186 1249 A CA 1.796 53.906 52.037 0.122 0.000 0.620 1249 A CB -1.037 18.190 19.000 0.377 0.000 0.822 1249 A HN 0.545 nan 8.150 nan 0.000 0.443 1250 I N -2.822 117.760 120.570 0.020 0.000 2.546 1250 I HA -0.108 4.062 4.170 0.000 0.000 0.255 1250 I C 2.046 178.040 176.117 -0.205 0.000 1.163 1250 I CA 1.080 62.349 61.300 -0.052 0.000 1.457 1250 I CB -0.450 37.542 38.000 -0.014 0.000 1.092 1250 I HN 0.194 nan 8.210 nan 0.000 0.434 1251 L N 1.074 122.162 121.223 -0.225 0.000 2.109 1251 L HA -0.104 4.236 4.340 0.000 0.000 0.207 1251 L C 2.672 179.459 176.870 -0.139 0.000 1.086 1251 L CA 1.418 56.111 54.840 -0.245 0.000 0.760 1251 L CB -0.487 41.454 42.059 -0.197 0.000 0.910 1251 L HN 0.262 nan 8.230 nan 0.000 0.437 1252 E N 0.394 120.549 120.200 -0.075 0.000 2.028 1252 E HA -0.208 4.142 4.350 0.000 0.000 0.191 1252 E C 2.269 178.838 176.600 -0.052 0.000 0.988 1252 E CA 1.245 57.621 56.400 -0.039 0.000 0.799 1252 E CB -0.073 29.626 29.700 -0.001 0.000 0.755 1252 E HN 0.429 nan 8.360 nan 0.000 0.447 1253 I N 0.808 121.349 120.570 -0.049 0.000 2.226 1253 I HA -0.277 3.894 4.170 0.000 0.000 0.245 1253 I C 2.717 178.801 176.117 -0.056 0.000 1.100 1253 I CA 0.993 62.267 61.300 -0.044 0.000 1.374 1253 I CB -0.238 37.742 38.000 -0.034 0.000 1.057 1253 I HN 0.049 nan 8.210 nan 0.000 0.413 1254 R N 1.104 121.549 120.500 -0.093 0.000 2.083 1254 R HA -0.260 4.080 4.340 0.000 0.000 0.237 1254 R C 2.231 178.450 176.300 -0.134 0.000 1.137 1254 R CA 2.002 58.051 56.100 -0.085 0.000 0.951 1254 R CB -0.151 30.002 30.300 -0.245 0.000 0.851 1254 R HN 0.204 nan 8.270 nan 0.000 0.434 1255 E N 0.081 120.204 120.200 -0.129 0.000 2.031 1255 E HA -0.163 4.187 4.350 0.000 0.000 0.193 1255 E C 1.831 178.345 176.600 -0.144 0.000 0.994 1255 E CA 1.547 57.871 56.400 -0.127 0.000 0.800 1255 E CB -0.419 29.231 29.700 -0.084 0.000 0.752 1255 E HN 0.207 nan 8.360 nan 0.000 0.447 1256 V N -0.083 119.771 119.914 -0.099 0.000 2.515 1256 V HA -0.130 3.990 4.120 0.000 0.000 0.250 1256 V C 1.958 178.013 176.094 -0.065 0.000 1.058 1256 V CA 2.090 64.349 62.300 -0.068 0.000 1.064 1256 V CB -0.346 31.463 31.823 -0.024 0.000 0.675 1256 V HN 0.432 nan 8.190 nan 0.000 0.461 1257 A N -0.150 122.607 122.820 -0.106 0.000 1.984 1257 A HA -0.043 4.277 4.320 0.000 0.000 0.214 1257 A C 2.466 179.725 177.584 -0.542 0.000 1.173 1257 A CA 1.449 53.428 52.037 -0.097 0.000 0.673 1257 A CB -0.685 18.324 19.000 0.016 0.000 0.830 1257 A HN 0.815 nan 8.150 nan 0.000 0.453 1258 S N 1.948 117.128 115.700 -0.867 0.000 2.400 1258 S HA -0.353 4.117 4.470 0.000 0.000 0.234 1258 S C 1.863 175.989 174.600 -0.789 0.000 1.049 1258 S CA 1.935 59.362 58.200 -1.289 0.000 1.039 1258 S CB -0.744 62.107 63.200 -0.582 0.000 0.856 1258 S HN 0.792 nan 8.310 nan 0.000 0.465 1259 K N 0.286 120.328 120.400 -0.597 0.000 2.360 1259 K HA -0.081 4.239 4.320 0.000 0.000 0.201 1259 K C 1.199 177.459 176.600 -0.567 0.000 1.046 1259 K CA 1.357 57.304 56.287 -0.566 0.000 0.945 1259 K CB -0.541 31.555 32.500 -0.672 0.000 0.750 1259 K HN 0.615 nan 8.250 nan 0.000 0.464 1260 Y N 0.164 120.354 120.300 -0.182 0.000 2.457 1260 Y HA 0.180 4.730 4.550 0.000 0.000 0.263 1260 Y C 0.060 176.007 175.900 0.077 0.000 1.164 1260 Y CA -0.987 57.082 58.100 -0.052 0.000 1.274 1260 Y CB 0.093 38.527 38.460 -0.043 0.000 1.097 1260 Y HN -0.081 nan 8.280 nan 0.000 0.523 1261 Y N 2.354 122.695 120.300 0.068 0.000 2.632 1261 Y HA -0.002 4.548 4.550 0.000 0.000 0.329 1261 Y C 0.485 176.402 175.900 0.028 0.000 1.174 1261 Y CA -0.805 57.319 58.100 0.041 0.000 1.469 1261 Y CB 0.348 38.818 38.460 0.017 0.000 1.242 1261 Y HN 0.097 nan 8.280 nan 0.000 0.540 1262 E N 1.637 121.943 120.200 0.178 0.000 2.383 1262 E HA 0.087 4.437 4.350 0.000 0.000 0.264 1262 E C -0.395 176.241 176.600 0.062 0.000 1.050 1262 E CA -0.055 56.400 56.400 0.093 0.000 0.896 1262 E CB 0.528 30.262 29.700 0.055 0.000 0.982 1262 E HN 0.388 nan 8.360 nan 0.000 0.424 1263 T N 3.152 117.731 114.554 0.042 0.000 2.749 1263 T HA 0.361 4.711 4.350 0.000 0.000 0.295 1263 T C 0.396 175.097 174.700 0.002 0.000 0.936 1263 T CA -0.538 61.576 62.100 0.024 0.000 1.060 1263 T CB -0.251 68.630 68.868 0.022 0.000 0.904 1263 T HN 0.339 nan 8.240 nan 0.000 0.500 1264 I N 0.000 120.560 120.570 -0.017 0.000 2.984 1264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1264 I CA 0.000 61.276 61.300 -0.040 0.000 1.566 1264 I CB 0.000 37.949 38.000 -0.085 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494