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 1fxp_1_A DATA FIRST_RESID 1002 DATA SEQUENCE EKFLVIAGPC AIESEELLLK VGEEIKRLSE KFKEVEFVFK SSFDKANRSS DATA SEQUENCE IHSFRGHGLE YGVKALRKVK EEFGLKITTD IHESWQAEPV AEVADIIQIP DATA SEQUENCE AFLCRQTDLL LAAAKTGRAV NVKKGQFLAP WDTKNVVEKL KFGGAKEIYL DATA SEQUENCE TERGTTFGYN NLVVDFRSLP IMKQWAKVIY DATHSVQLPX XXXXXXXXXR DATA SEQUENCE EFIFPLIRAA VAVGCDGVFM ETHPEPEKAL SDASTQLPLS QLEGIIEAIL DATA SEQUENCE EIREVASKYY ETI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1002 E HA 0.000 nan 4.350 nan 0.000 0.291 1002 E C 0.000 176.673 176.600 0.122 0.000 1.382 1002 E CA 0.000 56.456 56.400 0.093 0.000 0.976 1002 E CB 0.000 29.750 29.700 0.084 0.000 0.812 1003 K N 3.424 123.887 120.400 0.106 0.000 2.466 1003 K HA 0.074 4.394 4.320 0.000 0.000 0.278 1003 K C -0.460 176.226 176.600 0.144 0.000 1.048 1003 K CA 0.030 56.388 56.287 0.119 0.000 1.088 1003 K CB 0.179 32.733 32.500 0.091 0.000 0.884 1003 K HN 0.480 nan 8.250 nan 0.000 0.478 1004 F N 4.950 124.897 119.950 -0.004 0.000 2.484 1004 F HA 0.136 4.663 4.527 0.000 0.000 0.360 1004 F C -0.167 175.578 175.800 -0.093 0.000 1.101 1004 F CA -0.614 57.367 58.000 -0.033 0.000 1.251 1004 F CB 0.524 39.495 39.000 -0.048 0.000 1.132 1004 F HN 0.409 nan 8.300 nan 0.000 0.570 1005 L N 6.541 127.419 121.223 -0.574 0.000 2.295 1005 L HA 0.544 4.884 4.340 0.000 0.000 0.285 1005 L C -1.239 175.309 176.870 -0.536 0.000 1.035 1005 L CA -0.424 54.147 54.840 -0.449 0.000 0.806 1005 L CB 1.434 43.283 42.059 -0.349 0.000 1.214 1005 L HN 0.368 nan 8.230 nan 0.000 0.426 1006 V N 6.918 126.571 119.914 -0.435 0.000 2.376 1006 V HA 0.427 4.547 4.120 0.000 0.000 0.287 1006 V C -0.071 175.877 176.094 -0.243 0.000 1.015 1006 V CA -0.427 61.657 62.300 -0.360 0.000 0.834 1006 V CB 1.424 32.934 31.823 -0.522 0.000 1.001 1006 V HN 0.561 nan 8.190 nan 0.000 0.428 1007 I N 4.673 125.112 120.570 -0.218 0.000 2.321 1007 I HA 0.801 4.971 4.170 0.000 0.000 0.291 1007 I C 0.324 176.202 176.117 -0.397 0.000 0.998 1007 I CA -0.113 61.037 61.300 -0.250 0.000 1.227 1007 I CB 1.465 39.336 38.000 -0.214 0.000 1.368 1007 I HN 0.690 nan 8.210 nan 0.000 0.466 1008 A N 4.601 127.216 122.820 -0.342 0.000 2.606 1008 A HA 0.998 5.318 4.320 0.000 0.000 0.293 1008 A C -0.460 176.811 177.584 -0.521 0.000 1.082 1008 A CA -0.293 51.505 52.037 -0.397 0.000 0.685 1008 A CB 2.030 20.932 19.000 -0.164 0.000 1.284 1008 A HN 0.916 nan 8.150 nan 0.000 0.408 1009 G N -0.052 108.431 108.800 -0.528 0.000 2.321 1009 G HA2 0.536 4.496 3.960 0.000 0.000 0.298 1009 G HA3 0.536 4.496 3.960 0.000 0.000 0.298 1009 G C -3.573 171.100 174.900 -0.379 0.000 1.385 1009 G CA -0.297 44.383 45.100 -0.700 0.000 0.856 1009 G HN 0.705 nan 8.290 nan 0.000 0.584 1010 P HA 0.212 nan 4.420 nan 0.000 0.271 1010 P C 1.354 178.646 177.300 -0.013 0.000 1.216 1010 P CA -0.022 63.046 63.100 -0.053 0.000 0.776 1010 P CB 1.591 33.298 31.700 0.011 0.000 0.881 1011 C N 3.359 122.692 119.300 0.056 0.000 2.367 1011 C HA -0.049 4.412 4.460 0.000 0.000 0.276 1011 C C 1.322 176.387 174.990 0.125 0.000 1.195 1011 C CA 1.793 60.868 59.018 0.096 0.000 1.756 1011 C CB -1.365 26.436 27.740 0.102 0.000 2.046 1011 C HN 0.702 nan 8.230 nan 0.000 0.453 1012 A N -0.610 122.312 122.820 0.171 0.000 2.337 1012 A HA 0.701 5.021 4.320 0.000 0.000 0.331 1012 A C -0.283 177.473 177.584 0.287 0.000 1.137 1012 A CA -0.588 51.597 52.037 0.246 0.000 0.807 1012 A CB 0.427 19.649 19.000 0.369 0.000 1.250 1012 A HN 0.466 nan 8.150 nan 0.000 0.468 1013 I N 2.260 123.040 120.570 0.351 0.000 2.268 1013 I HA 0.018 4.189 4.170 0.000 0.000 0.298 1013 I C 0.982 177.414 176.117 0.525 0.000 1.185 1013 I CA 0.289 61.831 61.300 0.403 0.000 1.548 1013 I CB -0.328 37.934 38.000 0.437 0.000 1.492 1013 I HN 0.882 nan 8.210 nan 0.000 0.711 1014 E N 2.294 122.729 120.200 0.392 0.000 2.160 1014 E HA -0.140 4.210 4.350 0.000 0.000 0.195 1014 E C 0.524 177.373 176.600 0.414 0.000 0.991 1014 E CA 1.026 57.627 56.400 0.335 0.000 0.810 1014 E CB 0.191 29.954 29.700 0.105 0.000 0.742 1014 E HN 0.729 nan 8.360 nan 0.000 0.466 1015 S N -2.007 113.897 115.700 0.340 0.000 2.611 1015 S HA 0.105 4.575 4.470 0.000 0.000 0.270 1015 S C 0.115 174.869 174.600 0.257 0.000 1.131 1015 S CA -0.881 57.496 58.200 0.296 0.000 0.826 1015 S CB 1.292 64.586 63.200 0.157 0.000 1.095 1015 S HN 0.079 nan 8.310 nan 0.000 0.461 1016 E N 0.415 120.744 120.200 0.214 0.000 2.268 1016 E HA -0.132 4.218 4.350 0.000 0.000 0.195 1016 E C 1.519 178.156 176.600 0.063 0.000 0.995 1016 E CA 1.193 57.631 56.400 0.063 0.000 0.836 1016 E CB -0.033 29.632 29.700 -0.058 0.000 0.763 1016 E HN 0.709 nan 8.360 nan 0.000 0.491 1017 E N 0.159 120.405 120.200 0.077 0.000 2.072 1017 E HA -0.184 4.166 4.350 0.000 0.000 0.190 1017 E C 2.180 178.812 176.600 0.054 0.000 0.982 1017 E CA 0.678 57.111 56.400 0.055 0.000 0.803 1017 E CB -0.019 29.710 29.700 0.048 0.000 0.755 1017 E HN 0.249 nan 8.360 nan 0.000 0.453 1018 L N 0.886 122.146 121.223 0.062 0.000 2.042 1018 L HA -0.192 4.148 4.340 0.000 0.000 0.210 1018 L C 2.103 179.012 176.870 0.066 0.000 1.076 1018 L CA 1.463 56.317 54.840 0.024 0.000 0.749 1018 L CB -0.537 41.535 42.059 0.021 0.000 0.893 1018 L HN 0.176 nan 8.230 nan 0.000 0.432 1019 L N -0.812 120.491 121.223 0.135 0.000 2.046 1019 L HA -0.198 4.143 4.340 0.000 0.000 0.208 1019 L C 2.441 179.362 176.870 0.086 0.000 1.077 1019 L CA 1.749 56.716 54.840 0.212 0.000 0.747 1019 L CB -0.869 41.298 42.059 0.181 0.000 0.896 1019 L HN 0.266 nan 8.230 nan 0.000 0.432 1020 L N -1.002 120.270 121.223 0.082 0.000 2.141 1020 L HA -0.218 4.122 4.340 0.000 0.000 0.209 1020 L C 2.557 179.496 176.870 0.115 0.000 1.094 1020 L CA 1.101 56.050 54.840 0.181 0.000 0.763 1020 L CB -0.503 41.646 42.059 0.151 0.000 0.908 1020 L HN 0.289 nan 8.230 nan 0.000 0.437 1021 K N 0.168 120.599 120.400 0.051 0.000 2.057 1021 K HA -0.131 4.189 4.320 0.000 0.000 0.206 1021 K C 1.975 178.547 176.600 -0.046 0.000 1.050 1021 K CA 1.226 57.514 56.287 0.002 0.000 0.935 1021 K CB 0.124 32.617 32.500 -0.012 0.000 0.715 1021 K HN 0.077 nan 8.250 nan 0.000 0.439 1022 V N 0.461 120.376 119.914 0.001 0.000 2.379 1022 V HA -0.106 4.014 4.120 0.000 0.000 0.245 1022 V C 2.383 178.481 176.094 0.008 0.000 1.044 1022 V CA 1.971 64.295 62.300 0.040 0.000 1.036 1022 V CB -0.688 31.224 31.823 0.149 0.000 0.664 1022 V HN 0.576 nan 8.190 nan 0.000 0.453 1023 G N -0.542 108.202 108.800 -0.095 0.000 2.442 1023 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 1023 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 1023 G C 1.500 175.685 174.900 -1.192 0.000 1.141 1023 G CA 1.011 45.758 45.100 -0.588 0.000 0.763 1023 G HN 0.576 nan 8.290 nan 0.000 0.554 1024 E N 0.157 119.720 120.200 -1.060 0.000 2.058 1024 E HA -0.201 4.149 4.350 0.000 0.000 0.194 1024 E C 2.307 178.635 176.600 -0.452 0.000 0.997 1024 E CA 1.467 57.375 56.400 -0.819 0.000 0.801 1024 E CB -0.118 29.451 29.700 -0.218 0.000 0.746 1024 E HN 0.424 nan 8.360 nan 0.000 0.450 1025 E N 0.696 120.722 120.200 -0.290 0.000 2.072 1025 E HA -0.139 4.211 4.350 0.000 0.000 0.191 1025 E C 1.946 178.410 176.600 -0.227 0.000 0.985 1025 E CA 1.220 57.506 56.400 -0.191 0.000 0.801 1025 E CB -0.252 29.380 29.700 -0.113 0.000 0.750 1025 E HN 0.403 nan 8.360 nan 0.000 0.452 1026 I N 0.235 120.656 120.570 -0.248 0.000 2.286 1026 I HA -0.226 3.944 4.170 0.000 0.000 0.248 1026 I C 2.242 178.096 176.117 -0.439 0.000 1.115 1026 I CA 1.131 62.258 61.300 -0.289 0.000 1.392 1026 I CB -0.269 37.682 38.000 -0.082 0.000 1.065 1026 I HN 0.086 nan 8.210 nan 0.000 0.418 1027 K N 1.565 121.726 120.400 -0.398 0.000 2.057 1027 K HA -0.183 4.137 4.320 0.000 0.000 0.206 1027 K C 2.197 178.647 176.600 -0.250 0.000 1.050 1027 K CA 1.426 57.532 56.287 -0.301 0.000 0.935 1027 K CB -0.296 32.043 32.500 -0.270 0.000 0.715 1027 K HN 0.080 nan 8.250 nan 0.000 0.439 1028 R N 0.142 120.500 120.500 -0.237 0.000 2.083 1028 R HA -0.069 4.272 4.340 0.000 0.000 0.237 1028 R C 2.151 178.324 176.300 -0.212 0.000 1.137 1028 R CA 1.730 57.724 56.100 -0.177 0.000 0.951 1028 R CB -0.357 29.857 30.300 -0.143 0.000 0.851 1028 R HN 0.243 nan 8.270 nan 0.000 0.434 1029 L N 0.778 121.843 121.223 -0.263 0.000 2.141 1029 L HA -0.126 4.214 4.340 0.000 0.000 0.209 1029 L C 2.600 179.300 176.870 -0.283 0.000 1.094 1029 L CA 1.407 56.119 54.840 -0.214 0.000 0.763 1029 L CB -0.465 41.543 42.059 -0.085 0.000 0.908 1029 L HN 0.378 nan 8.230 nan 0.000 0.437 1030 S N -1.002 114.355 115.700 -0.570 0.000 2.423 1030 S HA -0.119 4.351 4.470 0.000 0.000 0.231 1030 S C 1.738 176.331 174.600 -0.011 0.000 1.014 1030 S CA 0.639 58.654 58.200 -0.309 0.000 0.965 1030 S CB -0.130 62.898 63.200 -0.286 0.000 0.785 1030 S HN 0.374 nan 8.310 nan 0.000 0.495 1031 E N 1.608 121.755 120.200 -0.088 0.000 2.158 1031 E HA 0.035 4.385 4.350 0.000 0.000 0.191 1031 E C 1.937 178.492 176.600 -0.076 0.000 0.982 1031 E CA 0.751 57.121 56.400 -0.051 0.000 0.823 1031 E CB -0.225 29.435 29.700 -0.067 0.000 0.766 1031 E HN 0.725 nan 8.360 nan 0.000 0.468 1032 K N 0.087 120.381 120.400 -0.177 0.000 2.005 1032 K HA -0.010 4.310 4.320 0.000 0.000 0.206 1032 K C 0.396 176.823 176.600 -0.288 0.000 1.044 1032 K CA 0.562 56.648 56.287 -0.335 0.000 0.942 1032 K CB -0.009 32.105 32.500 -0.643 0.000 0.727 1032 K HN -0.046 nan 8.250 nan 0.000 0.439 1033 F N 2.352 122.385 119.950 0.139 0.000 2.573 1033 F HA 0.213 4.740 4.527 0.000 0.000 0.349 1033 F C 0.865 176.799 175.800 0.224 0.000 1.213 1033 F CA -0.427 57.695 58.000 0.202 0.000 1.300 1033 F CB 0.617 39.807 39.000 0.317 0.000 1.661 1033 F HN -0.055 nan 8.300 nan 0.000 0.616 1034 K N 0.918 121.467 120.400 0.247 0.000 2.442 1034 K HA -0.143 4.177 4.320 0.000 0.000 0.198 1034 K C 1.831 178.546 176.600 0.190 0.000 1.042 1034 K CA 0.871 57.274 56.287 0.195 0.000 0.958 1034 K CB 0.039 32.606 32.500 0.112 0.000 0.766 1034 K HN 0.541 nan 8.250 nan 0.000 0.474 1035 E N 0.627 120.950 120.200 0.205 0.000 2.489 1035 E HA -0.009 4.341 4.350 0.000 0.000 0.193 1035 E C 0.100 176.792 176.600 0.153 0.000 1.057 1035 E CA 0.214 56.707 56.400 0.156 0.000 0.866 1035 E CB 0.229 30.008 29.700 0.131 0.000 0.916 1035 E HN -0.097 nan 8.360 nan 0.000 0.500 1036 V N 1.581 121.606 119.914 0.184 0.000 2.547 1036 V HA 0.222 4.343 4.120 0.000 0.000 0.299 1036 V C -0.147 175.970 176.094 0.038 0.000 1.040 1036 V CA -0.783 61.545 62.300 0.047 0.000 0.913 1036 V CB 1.724 33.446 31.823 -0.169 0.000 0.992 1036 V HN 0.157 nan 8.190 nan 0.000 0.449 1037 E N 3.144 123.306 120.200 -0.063 0.000 2.081 1037 E HA 0.413 4.763 4.350 0.000 0.000 0.276 1037 E C -1.495 175.046 176.600 -0.099 0.000 0.950 1037 E CA -0.451 55.956 56.400 0.012 0.000 0.776 1037 E CB 0.679 30.389 29.700 0.017 0.000 1.094 1037 E HN 0.495 nan 8.360 nan 0.000 0.402 1038 F N 2.857 122.837 119.950 0.050 0.000 2.379 1038 F HA 0.372 4.900 4.527 0.000 0.000 0.332 1038 F C -0.009 175.805 175.800 0.024 0.000 1.096 1038 F CA -0.583 57.437 58.000 0.032 0.000 1.105 1038 F CB 1.538 40.572 39.000 0.057 0.000 1.189 1038 F HN 0.131 nan 8.300 nan 0.000 0.515 1039 V N 3.885 123.901 119.914 0.170 0.000 2.569 1039 V HA 0.228 4.348 4.120 0.000 0.000 0.301 1039 V C -0.900 175.262 176.094 0.114 0.000 1.044 1039 V CA -1.018 61.348 62.300 0.110 0.000 0.874 1039 V CB 1.685 33.505 31.823 -0.006 0.000 1.002 1039 V HN 0.552 nan 8.190 nan 0.000 0.424 1040 F N 5.722 125.686 119.950 0.024 0.000 2.438 1040 F HA 0.556 5.083 4.527 0.000 0.000 0.356 1040 F C 0.246 176.036 175.800 -0.017 0.000 1.099 1040 F CA 0.221 58.219 58.000 -0.003 0.000 1.185 1040 F CB 0.564 39.571 39.000 0.012 0.000 1.115 1040 F HN 0.387 nan 8.300 nan 0.000 0.526 1041 K N 4.681 124.729 120.400 -0.586 0.000 2.316 1041 K HA 0.607 4.927 4.320 0.000 0.000 0.251 1041 K C -1.650 174.711 176.600 -0.398 0.000 0.934 1041 K CA -0.451 55.629 56.287 -0.346 0.000 0.802 1041 K CB 1.853 34.156 32.500 -0.327 0.000 1.171 1041 K HN 0.691 nan 8.250 nan 0.000 0.426 1042 S N 1.195 116.852 115.700 -0.071 0.000 2.579 1042 S HA 0.312 4.782 4.470 0.000 0.000 0.290 1042 S C -1.735 172.936 174.600 0.117 0.000 1.123 1042 S CA -0.534 57.685 58.200 0.032 0.000 0.894 1042 S CB 1.039 64.323 63.200 0.140 0.000 1.095 1042 S HN 0.504 nan 8.310 nan 0.000 0.450 1043 S N 3.396 119.156 115.700 0.100 0.000 2.499 1043 S HA 0.363 4.833 4.470 0.000 0.000 0.279 1043 S C 0.831 175.481 174.600 0.083 0.000 1.219 1043 S CA -0.601 57.611 58.200 0.021 0.000 1.062 1043 S CB 0.296 63.485 63.200 -0.019 0.000 0.978 1043 S HN 0.684 nan 8.310 nan 0.000 0.489 1044 F N 0.597 120.651 119.950 0.173 0.000 2.661 1044 F HA 0.410 4.937 4.527 0.000 0.000 0.298 1044 F C 0.408 176.285 175.800 0.129 0.000 1.137 1044 F CA -0.267 57.842 58.000 0.180 0.000 1.454 1044 F CB -0.057 39.041 39.000 0.163 0.000 1.103 1044 F HN 0.438 nan 8.300 nan 0.000 0.577 1045 D N 0.182 120.403 120.400 -0.299 0.000 2.937 1045 D HA 0.230 4.870 4.640 0.000 0.000 0.215 1045 D C -1.501 174.615 176.300 -0.306 0.000 1.274 1045 D CA -0.635 53.230 54.000 -0.226 0.000 0.869 1045 D CB 1.286 42.009 40.800 -0.127 0.000 1.675 1045 D HN -0.174 nan 8.370 nan 0.000 0.538 1046 K N 2.859 123.113 120.400 -0.243 0.000 2.231 1046 K HA 0.533 4.853 4.320 0.000 0.000 0.255 1046 K C 0.277 176.716 176.600 -0.268 0.000 1.108 1046 K CA -0.391 55.778 56.287 -0.196 0.000 0.997 1046 K CB 0.968 33.425 32.500 -0.072 0.000 1.549 1046 K HN 0.443 nan 8.250 nan 0.000 0.419 1047 A N 2.566 125.101 122.820 -0.474 0.000 2.238 1047 A HA -0.055 4.265 4.320 0.000 0.000 0.208 1047 A C 0.910 178.392 177.584 -0.168 0.000 1.177 1047 A CA 0.430 52.231 52.037 -0.393 0.000 0.804 1047 A CB -0.626 17.963 19.000 -0.686 0.000 0.823 1047 A HN 0.805 nan 8.150 nan 0.000 0.482 1048 N N -1.502 117.144 118.700 -0.089 0.000 2.377 1048 N HA 0.117 4.857 4.740 0.000 0.000 0.259 1048 N C -0.319 175.233 175.510 0.069 0.000 1.332 1048 N CA -0.747 52.331 53.050 0.047 0.000 0.877 1048 N CB 0.483 39.075 38.487 0.175 0.000 1.299 1048 N HN -0.060 nan 8.380 nan 0.000 0.501 1049 R N 0.741 121.249 120.500 0.014 0.000 2.756 1049 R HA 0.077 4.417 4.340 0.000 0.000 0.264 1049 R C 0.945 177.269 176.300 0.040 0.000 1.026 1049 R CA 0.120 56.239 56.100 0.032 0.000 1.121 1049 R CB 0.534 30.841 30.300 0.012 0.000 0.999 1049 R HN 0.208 nan 8.270 nan 0.000 0.449 1050 S N 0.430 116.161 115.700 0.051 0.000 2.368 1050 S HA -0.097 4.373 4.470 0.000 0.000 0.224 1050 S C 1.059 175.662 174.600 0.006 0.000 1.029 1050 S CA 1.015 59.238 58.200 0.039 0.000 0.988 1050 S CB 0.032 63.261 63.200 0.047 0.000 0.838 1050 S HN 0.643 nan 8.310 nan 0.000 0.462 1051 S N 0.144 115.848 115.700 0.007 0.000 2.489 1051 S HA 0.382 4.852 4.470 0.000 0.000 0.291 1051 S C 0.690 175.250 174.600 -0.067 0.000 1.151 1051 S CA -0.708 57.477 58.200 -0.025 0.000 1.082 1051 S CB 0.940 64.159 63.200 0.032 0.000 1.019 1051 S HN 0.170 nan 8.310 nan 0.000 0.492 1052 I N 4.315 124.777 120.570 -0.180 0.000 2.756 1052 I HA -0.022 4.149 4.170 0.000 0.000 0.262 1052 I C 1.418 177.435 176.117 -0.167 0.000 1.225 1052 I CA 1.738 62.916 61.300 -0.204 0.000 1.472 1052 I CB -0.354 37.474 38.000 -0.287 0.000 1.094 1052 I HN 0.860 nan 8.210 nan 0.000 0.454 1053 H N -1.304 117.771 119.070 0.009 0.000 2.548 1053 H HA 0.245 4.801 4.556 0.000 0.000 0.268 1053 H C 1.153 176.500 175.328 0.032 0.000 0.975 1053 H CA 0.030 56.088 56.048 0.017 0.000 1.195 1053 H CB 0.095 29.868 29.762 0.018 0.000 1.397 1053 H HN 0.190 nan 8.280 nan 0.000 0.572 1054 S N 0.613 116.387 115.700 0.123 0.000 2.603 1054 S HA 0.047 4.518 4.470 0.000 0.000 0.268 1054 S C -0.206 174.465 174.600 0.118 0.000 1.317 1054 S CA -0.729 57.542 58.200 0.120 0.000 1.012 1054 S CB 0.573 63.827 63.200 0.089 0.000 0.926 1054 S HN 0.217 nan 8.310 nan 0.000 0.539 1055 F N 1.934 121.884 119.950 0.001 0.000 2.572 1055 F HA 0.149 4.676 4.527 0.000 0.000 0.370 1055 F C 1.317 177.094 175.800 -0.039 0.000 1.103 1055 F CA 0.404 58.390 58.000 -0.024 0.000 1.286 1055 F CB 0.421 39.408 39.000 -0.022 0.000 1.105 1055 F HN 0.569 nan 8.300 nan 0.000 0.583 1056 R N 2.973 122.979 120.500 -0.823 0.000 2.167 1056 R HA 0.468 4.808 4.340 0.000 0.000 0.195 1056 R C 0.491 176.275 176.300 -0.861 0.000 1.027 1056 R CA 0.158 55.889 56.100 -0.614 0.000 1.114 1056 R CB 0.382 30.466 30.300 -0.360 0.000 1.075 1056 R HN 0.896 nan 8.270 nan 0.000 0.538 1057 G N -0.722 107.282 108.800 -1.325 0.000 2.362 1057 G HA2 -0.048 3.912 3.960 0.000 0.000 0.288 1057 G HA3 -0.048 3.912 3.960 0.000 0.000 0.288 1057 G C -1.206 173.298 174.900 -0.660 0.000 1.305 1057 G CA -0.843 43.738 45.100 -0.866 0.000 0.910 1057 G HN 0.318 nan 8.290 nan 0.000 0.518 1058 H N 0.094 119.161 119.070 -0.005 0.000 2.528 1058 H HA 0.524 5.080 4.556 0.000 0.000 0.282 1058 H C 1.046 176.412 175.328 0.063 0.000 1.097 1058 H CA 0.855 56.872 56.048 -0.051 0.000 1.121 1058 H CB 0.732 30.297 29.762 -0.328 0.000 1.590 1058 H HN 1.731 nan 8.280 nan 0.000 0.553 1059 G N 0.285 109.212 108.800 0.211 0.000 2.663 1059 G HA2 -0.218 3.742 3.960 0.000 0.000 0.686 1059 G HA3 -0.218 3.742 3.960 0.000 0.000 0.686 1059 G C 0.157 175.218 174.900 0.269 0.000 1.246 1059 G CA -0.355 44.888 45.100 0.240 0.000 0.795 1059 G HN 0.182 nan 8.290 nan 0.000 0.627 1060 L N 0.783 122.075 121.223 0.116 0.000 2.017 1060 L HA 0.068 4.408 4.340 0.000 0.000 0.208 1060 L C 2.483 179.263 176.870 -0.150 0.000 1.073 1060 L CA 3.158 57.791 54.840 -0.345 0.000 0.745 1060 L CB -0.844 40.926 42.059 -0.481 0.000 0.894 1060 L HN 0.920 nan 8.230 nan 0.000 0.432 1061 E N -1.644 118.566 120.200 0.017 0.000 2.033 1061 E HA -0.338 4.012 4.350 0.000 0.000 0.199 1061 E C 2.274 178.931 176.600 0.095 0.000 1.011 1061 E CA 1.926 58.356 56.400 0.050 0.000 0.815 1061 E CB -0.479 29.275 29.700 0.090 0.000 0.755 1061 E HN 0.594 nan 8.360 nan 0.000 0.451 1062 Y N 0.366 120.700 120.300 0.057 0.000 2.128 1062 Y HA -0.160 4.390 4.550 0.000 0.000 0.284 1062 Y C 2.083 178.045 175.900 0.102 0.000 1.154 1062 Y CA 2.121 60.271 58.100 0.083 0.000 1.149 1062 Y CB -0.742 37.797 38.460 0.131 0.000 0.976 1062 Y HN 0.129 nan 8.280 nan 0.000 0.505 1063 G N -0.557 108.408 108.800 0.275 0.000 2.446 1063 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 1063 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 1063 G C 1.706 176.657 174.900 0.086 0.000 1.168 1063 G CA 1.482 46.727 45.100 0.242 0.000 0.771 1063 G HN 0.365 nan 8.290 nan 0.000 0.551 1064 V N 0.957 120.873 119.914 0.003 0.000 2.343 1064 V HA -0.179 3.941 4.120 0.000 0.000 0.247 1064 V C 2.672 178.743 176.094 -0.037 0.000 1.051 1064 V CA 2.310 64.595 62.300 -0.024 0.000 1.036 1064 V CB -0.419 31.357 31.823 -0.078 0.000 0.654 1064 V HN 0.478 nan 8.190 nan 0.000 0.451 1065 K N 0.293 120.648 120.400 -0.076 0.000 2.057 1065 K HA -0.158 4.162 4.320 0.000 0.000 0.207 1065 K C 2.181 178.692 176.600 -0.147 0.000 1.049 1065 K CA 1.500 57.721 56.287 -0.110 0.000 0.931 1065 K CB -0.301 32.118 32.500 -0.135 0.000 0.714 1065 K HN 0.419 nan 8.250 nan 0.000 0.440 1066 A N 1.379 124.076 122.820 -0.204 0.000 1.873 1066 A HA -0.109 4.211 4.320 0.000 0.000 0.215 1066 A C 2.125 179.667 177.584 -0.068 0.000 1.186 1066 A CA 1.267 53.197 52.037 -0.179 0.000 0.616 1066 A CB -0.640 18.248 19.000 -0.187 0.000 0.823 1066 A HN 0.316 nan 8.150 nan 0.000 0.442 1067 L N -1.069 120.154 121.223 0.001 0.000 2.046 1067 L HA -0.186 4.154 4.340 0.000 0.000 0.208 1067 L C 2.795 179.654 176.870 -0.018 0.000 1.077 1067 L CA 1.771 56.634 54.840 0.037 0.000 0.747 1067 L CB -0.457 41.671 42.059 0.115 0.000 0.896 1067 L HN 0.457 nan 8.230 nan 0.000 0.432 1068 R N 0.531 121.014 120.500 -0.029 0.000 2.120 1068 R HA -0.231 4.109 4.340 0.000 0.000 0.234 1068 R C 2.304 178.562 176.300 -0.070 0.000 1.123 1068 R CA 1.529 57.605 56.100 -0.040 0.000 0.975 1068 R CB 0.005 30.281 30.300 -0.041 0.000 0.866 1068 R HN 0.053 nan 8.270 nan 0.000 0.446 1069 K N 0.049 120.393 120.400 -0.093 0.000 2.057 1069 K HA -0.069 4.252 4.320 0.000 0.000 0.207 1069 K C 1.785 178.295 176.600 -0.150 0.000 1.049 1069 K CA 1.493 57.705 56.287 -0.124 0.000 0.931 1069 K CB -0.331 32.093 32.500 -0.126 0.000 0.714 1069 K HN 0.039 nan 8.250 nan 0.000 0.440 1070 V N 1.318 121.151 119.914 -0.136 0.000 2.255 1070 V HA -0.262 3.858 4.120 0.000 0.000 0.247 1070 V C 2.462 178.517 176.094 -0.066 0.000 1.051 1070 V CA 2.241 64.463 62.300 -0.131 0.000 1.018 1070 V CB -0.508 31.062 31.823 -0.422 0.000 0.641 1070 V HN 0.457 nan 8.190 nan 0.000 0.445 1071 K N -0.115 120.246 120.400 -0.066 0.000 2.057 1071 K HA -0.256 4.064 4.320 0.000 0.000 0.207 1071 K C 2.211 178.785 176.600 -0.042 0.000 1.049 1071 K CA 2.053 58.329 56.287 -0.020 0.000 0.931 1071 K CB -0.131 32.368 32.500 -0.002 0.000 0.714 1071 K HN 0.580 nan 8.250 nan 0.000 0.440 1072 E N 0.449 120.599 120.200 -0.083 0.000 2.047 1072 E HA -0.221 4.129 4.350 0.000 0.000 0.191 1072 E C 1.922 178.419 176.600 -0.171 0.000 0.987 1072 E CA 1.288 57.626 56.400 -0.104 0.000 0.799 1072 E CB 0.069 29.705 29.700 -0.106 0.000 0.752 1072 E HN 0.378 nan 8.360 nan 0.000 0.449 1073 E N -1.260 118.763 120.200 -0.294 0.000 2.152 1073 E HA -0.124 4.227 4.350 0.000 0.000 0.192 1073 E C 1.001 177.200 176.600 -0.668 0.000 0.983 1073 E CA 0.798 56.871 56.400 -0.545 0.000 0.818 1073 E CB 0.161 29.371 29.700 -0.816 0.000 0.758 1073 E HN 0.242 nan 8.360 nan 0.000 0.467 1074 F N -1.220 118.669 119.950 -0.101 0.000 2.746 1074 F HA 0.355 4.882 4.527 0.000 0.000 0.313 1074 F C 1.263 177.024 175.800 -0.064 0.000 1.095 1074 F CA 0.385 58.330 58.000 -0.092 0.000 1.224 1074 F CB 1.157 40.080 39.000 -0.128 0.000 1.060 1074 F HN 0.063 nan 8.300 nan 0.000 0.584 1075 G N 1.622 110.469 108.800 0.078 0.000 2.221 1075 G HA2 -0.260 3.700 3.960 0.000 0.000 0.265 1075 G HA3 -0.260 3.700 3.960 0.000 0.000 0.265 1075 G C -0.408 174.541 174.900 0.082 0.000 1.041 1075 G CA -0.211 44.924 45.100 0.059 0.000 0.807 1075 G HN 0.120 nan 8.290 nan 0.000 0.502 1076 L N -0.065 121.214 121.223 0.094 0.000 2.334 1076 L HA 0.533 4.873 4.340 0.000 0.000 0.275 1076 L C 0.997 177.931 176.870 0.107 0.000 1.036 1076 L CA -0.745 54.158 54.840 0.106 0.000 0.807 1076 L CB 1.201 43.325 42.059 0.108 0.000 1.231 1076 L HN 0.150 nan 8.230 nan 0.000 0.438 1077 K N 2.381 122.856 120.400 0.124 0.000 2.276 1077 K HA 0.398 4.718 4.320 0.000 0.000 0.259 1077 K C -0.711 175.972 176.600 0.139 0.000 1.001 1077 K CA -0.277 56.076 56.287 0.110 0.000 0.927 1077 K CB 0.711 33.270 32.500 0.098 0.000 0.969 1077 K HN 0.312 nan 8.250 nan 0.000 0.490 1078 I N 0.853 121.495 120.570 0.121 0.000 2.689 1078 I HA 0.270 4.440 4.170 0.000 0.000 0.299 1078 I C -0.000 176.184 176.117 0.112 0.000 1.059 1078 I CA -0.415 60.976 61.300 0.153 0.000 1.055 1078 I CB 1.928 40.012 38.000 0.140 0.000 1.243 1078 I HN 0.572 nan 8.210 nan 0.000 0.425 1079 T N 2.919 117.543 114.554 0.118 0.000 2.956 1079 T HA 0.630 4.981 4.350 0.000 0.000 0.312 1079 T C -1.008 173.749 174.700 0.095 0.000 1.151 1079 T CA -0.204 61.943 62.100 0.078 0.000 1.024 1079 T CB 1.688 70.577 68.868 0.035 0.000 1.140 1079 T HN 0.846 nan 8.240 nan 0.000 0.473 1080 T N 2.264 116.871 114.554 0.089 0.000 2.821 1080 T HA 0.573 4.924 4.350 0.000 0.000 0.306 1080 T C -2.053 172.657 174.700 0.016 0.000 1.313 1080 T CA -0.702 61.453 62.100 0.092 0.000 1.012 1080 T CB 1.503 70.499 68.868 0.213 0.000 1.298 1080 T HN 0.794 nan 8.240 nan 0.000 0.502 1081 D N 2.367 122.709 120.400 -0.097 0.000 2.181 1081 D HA 0.532 5.172 4.640 0.000 0.000 0.248 1081 D C 0.273 176.288 176.300 -0.475 0.000 1.020 1081 D CA -0.690 53.164 54.000 -0.244 0.000 0.891 1081 D CB 0.969 41.614 40.800 -0.257 0.000 1.187 1081 D HN 0.778 nan 8.370 nan 0.000 0.443 1082 I N -2.180 118.116 120.570 -0.458 0.000 2.707 1082 I HA 0.415 4.585 4.170 0.000 0.000 0.309 1082 I C -0.000 175.669 176.117 -0.747 0.000 1.001 1082 I CA -0.850 60.153 61.300 -0.496 0.000 1.129 1082 I CB 2.018 39.892 38.000 -0.210 0.000 1.308 1082 I HN 0.327 nan 8.210 nan 0.000 0.466 1083 H N 1.709 120.727 119.070 -0.086 0.000 3.017 1083 H HA 0.449 5.005 4.556 0.000 0.000 0.255 1083 H C -0.356 174.950 175.328 -0.037 0.000 0.990 1083 H CA 0.024 56.037 56.048 -0.057 0.000 1.205 1083 H CB 1.090 30.826 29.762 -0.043 0.000 1.460 1083 H HN 0.663 nan 8.280 nan 0.000 0.478 1084 E N -0.028 120.142 120.200 -0.049 0.000 2.383 1084 E HA 0.271 4.621 4.350 0.000 0.000 0.275 1084 E C 0.143 176.650 176.600 -0.155 0.000 0.918 1084 E CA -0.410 55.975 56.400 -0.025 0.000 0.764 1084 E CB 2.616 32.402 29.700 0.142 0.000 1.252 1084 E HN -0.157 nan 8.360 nan 0.000 0.449 1085 S N 1.253 116.954 115.700 0.002 0.000 2.380 1085 S HA -0.178 4.292 4.470 0.000 0.000 0.229 1085 S C 1.566 176.177 174.600 0.019 0.000 1.043 1085 S CA 1.833 60.045 58.200 0.021 0.000 1.038 1085 S CB -0.275 62.983 63.200 0.095 0.000 0.872 1085 S HN 0.728 nan 8.310 nan 0.000 0.456 1086 W N 1.863 123.193 121.300 0.050 0.000 2.468 1086 W HA -0.077 4.583 4.660 0.000 0.000 0.262 1086 W C 1.150 177.694 176.519 0.041 0.000 1.241 1086 W CA 0.727 58.096 57.345 0.041 0.000 1.232 1086 W CB -0.824 28.659 29.460 0.038 0.000 1.124 1086 W HN 0.412 nan 8.180 nan 0.000 0.597 1087 Q N 0.835 120.181 119.800 -0.758 0.000 2.378 1087 Q HA 0.036 4.376 4.340 0.000 0.000 0.205 1087 Q C 2.667 178.511 176.000 -0.261 0.000 0.954 1087 Q CA 1.146 56.520 55.803 -0.715 0.000 0.901 1087 Q CB -0.231 28.015 28.738 -0.820 0.000 0.981 1087 Q HN 0.313 nan 8.270 nan 0.000 0.483 1088 A N 1.680 124.409 122.820 -0.152 0.000 1.883 1088 A HA -0.272 4.048 4.320 0.000 0.000 0.217 1088 A C 1.966 179.535 177.584 -0.026 0.000 1.186 1088 A CA 1.641 53.640 52.037 -0.065 0.000 0.624 1088 A CB -0.447 18.534 19.000 -0.031 0.000 0.822 1088 A HN 0.414 nan 8.150 nan 0.000 0.444 1089 E N -0.315 119.887 120.200 0.004 0.000 2.023 1089 E HA -0.161 4.189 4.350 0.000 0.000 0.196 1089 E C -0.472 176.136 176.600 0.014 0.000 1.003 1089 E CA 1.508 57.923 56.400 0.026 0.000 0.809 1089 E CB -0.627 29.108 29.700 0.059 0.000 0.755 1089 E HN 0.488 nan 8.360 nan 0.000 0.449 1090 P HA -0.124 nan 4.420 nan 0.000 0.217 1090 P C 1.673 178.948 177.300 -0.042 0.000 1.150 1090 P CA 1.045 64.142 63.100 -0.005 0.000 0.832 1090 P CB -0.015 31.692 31.700 0.011 0.000 0.787 1091 V N 1.003 120.876 119.914 -0.068 0.000 2.427 1091 V HA -0.180 3.940 4.120 0.000 0.000 0.248 1091 V C 2.809 178.902 176.094 -0.002 0.000 1.051 1091 V CA 1.993 64.267 62.300 -0.044 0.000 1.048 1091 V CB -1.660 30.153 31.823 -0.017 0.000 0.666 1091 V HN 0.100 nan 8.190 nan 0.000 0.456 1092 A N -0.689 122.131 122.820 0.001 0.000 2.131 1092 A HA -0.236 4.085 4.320 0.000 0.000 0.220 1092 A C 2.094 179.688 177.584 0.016 0.000 1.158 1092 A CA 1.594 53.639 52.037 0.015 0.000 0.665 1092 A CB -0.470 18.539 19.000 0.015 0.000 0.795 1092 A HN 0.649 nan 8.150 nan 0.000 0.460 1093 E N -1.303 118.902 120.200 0.009 0.000 2.268 1093 E HA -0.059 4.292 4.350 0.000 0.000 0.195 1093 E C 1.587 178.194 176.600 0.012 0.000 0.995 1093 E CA 1.175 57.580 56.400 0.009 0.000 0.836 1093 E CB 0.075 29.776 29.700 0.003 0.000 0.763 1093 E HN 0.447 nan 8.360 nan 0.000 0.491 1094 V N -0.552 119.372 119.914 0.017 0.000 3.371 1094 V HA 0.325 4.445 4.120 0.000 0.000 0.246 1094 V C 0.011 176.132 176.094 0.046 0.000 1.303 1094 V CA 0.348 62.664 62.300 0.027 0.000 1.156 1094 V CB 0.903 32.740 31.823 0.024 0.000 0.929 1094 V HN 0.093 nan 8.190 nan 0.000 0.459 1095 A N 0.605 123.456 122.820 0.051 0.000 2.409 1095 A HA 0.296 4.616 4.320 0.000 0.000 0.267 1095 A C 0.798 178.415 177.584 0.056 0.000 1.127 1095 A CA 0.243 52.318 52.037 0.064 0.000 0.795 1095 A CB 0.017 19.058 19.000 0.068 0.000 1.061 1095 A HN 0.515 nan 8.150 nan 0.000 0.502 1096 D N 1.564 122.001 120.400 0.062 0.000 2.213 1096 D HA 0.062 4.702 4.640 0.000 0.000 0.205 1096 D C 0.154 176.493 176.300 0.066 0.000 0.961 1096 D CA 1.407 55.444 54.000 0.062 0.000 0.853 1096 D CB 0.265 41.105 40.800 0.066 0.000 0.967 1096 D HN 0.574 nan 8.370 nan 0.000 0.496 1097 I N 1.596 122.201 120.570 0.058 0.000 2.447 1097 I HA 0.271 4.441 4.170 0.000 0.000 0.287 1097 I C -0.413 175.730 176.117 0.043 0.000 1.023 1097 I CA -0.596 60.737 61.300 0.056 0.000 1.083 1097 I CB 2.669 40.676 38.000 0.011 0.000 1.245 1097 I HN -0.306 nan 8.210 nan 0.000 0.434 1098 I N 5.704 126.298 120.570 0.041 0.000 2.342 1098 I HA 0.228 4.398 4.170 0.000 0.000 0.291 1098 I C 0.127 176.242 176.117 -0.003 0.000 1.010 1098 I CA -0.286 61.025 61.300 0.018 0.000 1.308 1098 I CB 1.333 39.340 38.000 0.011 0.000 1.400 1098 I HN 0.604 nan 8.210 nan 0.000 0.488 1099 Q N 6.465 126.246 119.800 -0.032 0.000 2.241 1099 Q HA 0.421 4.761 4.340 0.000 0.000 0.254 1099 Q C -1.170 174.762 176.000 -0.114 0.000 0.917 1099 Q CA -0.708 55.054 55.803 -0.069 0.000 0.919 1099 Q CB 1.438 30.133 28.738 -0.071 0.000 1.237 1099 Q HN 0.477 nan 8.270 nan 0.000 0.434 1100 I N 6.349 126.853 120.570 -0.111 0.000 2.330 1100 I HA 0.350 4.520 4.170 0.000 0.000 0.289 1100 I C -2.201 173.831 176.117 -0.141 0.000 1.001 1100 I CA -2.680 58.553 61.300 -0.112 0.000 1.193 1100 I CB 0.876 38.836 38.000 -0.066 0.000 1.345 1100 I HN 0.545 nan 8.210 nan 0.000 0.461 1101 P HA 0.049 nan 4.420 nan 0.000 0.267 1101 P C 0.685 177.897 177.300 -0.145 0.000 1.200 1101 P CA 0.124 63.131 63.100 -0.155 0.000 0.772 1101 P CB 0.884 32.551 31.700 -0.055 0.000 0.855 1102 A N 2.611 125.272 122.820 -0.266 0.000 1.917 1102 A HA -0.226 4.094 4.320 0.000 0.000 0.219 1102 A C 1.669 179.251 177.584 -0.003 0.000 1.182 1102 A CA 1.798 53.683 52.037 -0.254 0.000 0.633 1102 A CB -1.592 17.160 19.000 -0.413 0.000 0.819 1102 A HN 0.506 nan 8.150 nan 0.000 0.448 1103 F N -0.323 119.662 119.950 0.059 0.000 2.365 1103 F HA 0.036 4.563 4.527 0.000 0.000 0.300 1103 F C 1.613 177.536 175.800 0.205 0.000 1.090 1103 F CA 0.391 58.522 58.000 0.218 0.000 1.408 1103 F CB -0.544 38.538 39.000 0.137 0.000 1.060 1103 F HN 0.104 nan 8.300 nan 0.000 0.534 1104 L N -0.425 120.963 121.223 0.275 0.000 2.700 1104 L HA 0.086 4.426 4.340 0.000 0.000 0.234 1104 L C 1.951 178.894 176.870 0.122 0.000 1.156 1104 L CA -0.055 54.888 54.840 0.172 0.000 0.946 1104 L CB -0.769 41.355 42.059 0.110 0.000 1.216 1104 L HN 0.237 nan 8.230 nan 0.000 0.493 1105 C N -1.334 118.048 119.300 0.138 0.000 2.430 1105 C HA -0.020 4.441 4.460 0.000 0.000 0.288 1105 C C 2.177 177.220 174.990 0.088 0.000 1.448 1105 C CA 0.041 59.100 59.018 0.070 0.000 1.784 1105 C CB -0.918 26.823 27.740 0.002 0.000 1.776 1105 C HN 0.484 nan 8.230 nan 0.000 0.547 1106 R N -0.145 120.437 120.500 0.136 0.000 2.437 1106 R HA 0.150 4.490 4.340 0.000 0.000 0.257 1106 R C 0.063 176.388 176.300 0.041 0.000 0.927 1106 R CA -0.053 56.098 56.100 0.084 0.000 1.078 1106 R CB -0.000 30.362 30.300 0.104 0.000 1.161 1106 R HN 0.546 nan 8.270 nan 0.000 0.529 1107 Q N 1.261 121.090 119.800 0.048 0.000 2.381 1107 Q HA 0.060 4.400 4.340 0.000 0.000 0.243 1107 Q C 0.798 176.809 176.000 0.018 0.000 1.154 1107 Q CA 0.335 56.156 55.803 0.030 0.000 0.899 1107 Q CB 0.985 29.748 28.738 0.042 0.000 1.396 1107 Q HN 0.060 nan 8.270 nan 0.000 0.485 1108 T N 1.623 116.179 114.554 0.004 0.000 2.624 1108 T HA -0.185 4.165 4.350 0.000 0.000 0.268 1108 T C 0.910 175.617 174.700 0.012 0.000 1.041 1108 T CA 1.755 63.852 62.100 -0.006 0.000 1.159 1108 T CB 0.069 68.920 68.868 -0.029 0.000 0.863 1108 T HN 0.487 nan 8.240 nan 0.000 0.434 1109 D N 0.584 120.997 120.400 0.021 0.000 2.178 1109 D HA -0.021 4.619 4.640 0.000 0.000 0.201 1109 D C 2.001 178.322 176.300 0.035 0.000 0.980 1109 D CA 0.455 54.477 54.000 0.036 0.000 0.842 1109 D CB -0.361 40.465 40.800 0.044 0.000 0.948 1109 D HN 0.199 nan 8.370 nan 0.000 0.472 1110 L N 0.475 121.714 121.223 0.026 0.000 2.056 1110 L HA -0.060 4.281 4.340 0.000 0.000 0.207 1110 L C 2.183 179.058 176.870 0.008 0.000 1.078 1110 L CA 1.234 56.081 54.840 0.012 0.000 0.749 1110 L CB -0.419 41.644 42.059 0.007 0.000 0.901 1110 L HN -0.019 nan 8.230 nan 0.000 0.433 1111 L N -1.482 119.750 121.223 0.014 0.000 2.046 1111 L HA -0.225 4.115 4.340 0.000 0.000 0.208 1111 L C 2.426 179.317 176.870 0.034 0.000 1.077 1111 L CA 0.690 55.541 54.840 0.017 0.000 0.747 1111 L CB -0.648 41.421 42.059 0.016 0.000 0.896 1111 L HN 0.281 nan 8.230 nan 0.000 0.432 1112 L N -0.060 121.190 121.223 0.046 0.000 2.083 1112 L HA -0.132 4.208 4.340 0.000 0.000 0.209 1112 L C 2.752 179.655 176.870 0.054 0.000 1.083 1112 L CA 1.951 56.833 54.840 0.070 0.000 0.752 1112 L CB -1.260 40.851 42.059 0.087 0.000 0.899 1112 L HN 0.164 nan 8.230 nan 0.000 0.433 1113 A N -0.879 121.965 122.820 0.040 0.000 1.902 1113 A HA -0.120 4.200 4.320 0.000 0.000 0.217 1113 A C 2.479 180.075 177.584 0.020 0.000 1.181 1113 A CA 1.746 53.802 52.037 0.031 0.000 0.623 1113 A CB -0.818 18.195 19.000 0.022 0.000 0.818 1113 A HN 0.389 nan 8.150 nan 0.000 0.443 1114 A N -0.160 122.667 122.820 0.012 0.000 1.873 1114 A HA 0.211 4.531 4.320 0.000 0.000 0.215 1114 A C 2.522 180.119 177.584 0.023 0.000 1.186 1114 A CA 1.982 54.025 52.037 0.009 0.000 0.616 1114 A CB -1.079 17.922 19.000 0.002 0.000 0.823 1114 A HN 1.061 nan 8.150 nan 0.000 0.442 1115 A N 1.096 123.935 122.820 0.031 0.000 1.908 1115 A HA -0.218 4.103 4.320 0.000 0.000 0.218 1115 A C 2.067 179.669 177.584 0.030 0.000 1.181 1115 A CA 2.075 54.134 52.037 0.036 0.000 0.627 1115 A CB -0.590 18.441 19.000 0.050 0.000 0.818 1115 A HN 0.721 nan 8.150 nan 0.000 0.445 1116 K N 0.024 120.442 120.400 0.030 0.000 2.439 1116 K HA -0.075 4.245 4.320 0.000 0.000 0.197 1116 K C 1.442 178.054 176.600 0.020 0.000 1.041 1116 K CA 1.589 57.890 56.287 0.022 0.000 0.970 1116 K CB -0.730 31.786 32.500 0.026 0.000 0.773 1116 K HN 0.483 nan 8.250 nan 0.000 0.479 1117 T N -2.960 111.608 114.554 0.022 0.000 3.035 1117 T HA 0.119 4.469 4.350 0.000 0.000 0.268 1117 T C 1.654 176.366 174.700 0.021 0.000 1.109 1117 T CA 0.707 62.819 62.100 0.021 0.000 1.119 1117 T CB -0.262 68.618 68.868 0.020 0.000 0.900 1117 T HN 0.512 nan 8.240 nan 0.000 0.503 1118 G N 1.366 110.179 108.800 0.021 0.000 2.199 1118 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 1118 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 1118 G C 0.315 175.233 174.900 0.029 0.000 0.982 1118 G CA -0.091 45.022 45.100 0.021 0.000 0.632 1118 G HN 0.630 nan 8.290 nan 0.000 0.529 1119 R N 0.731 121.251 120.500 0.034 0.000 2.577 1119 R HA 0.732 5.072 4.340 0.000 0.000 0.269 1119 R C 0.851 177.185 176.300 0.058 0.000 1.084 1119 R CA 0.182 56.309 56.100 0.045 0.000 1.163 1119 R CB 0.196 30.522 30.300 0.044 0.000 1.100 1119 R HN 0.687 nan 8.270 nan 0.000 0.547 1120 A N 0.840 123.710 122.820 0.084 0.000 2.386 1120 A HA 0.412 4.732 4.320 0.000 0.000 0.248 1120 A C -0.282 177.375 177.584 0.122 0.000 1.082 1120 A CA -0.347 51.765 52.037 0.124 0.000 0.789 1120 A CB 0.555 19.690 19.000 0.225 0.000 1.025 1120 A HN 0.340 nan 8.150 nan 0.000 0.490 1121 V N 2.135 122.133 119.914 0.139 0.000 2.588 1121 V HA 0.394 4.514 4.120 0.000 0.000 0.304 1121 V C -0.557 175.637 176.094 0.167 0.000 1.042 1121 V CA -0.799 61.566 62.300 0.108 0.000 0.877 1121 V CB 1.818 33.677 31.823 0.060 0.000 0.996 1121 V HN 0.938 nan 8.190 nan 0.000 0.425 1122 N N 3.618 122.382 118.700 0.107 0.000 2.442 1122 N HA 0.497 5.237 4.740 0.000 0.000 0.274 1122 N C -1.242 174.264 175.510 -0.006 0.000 1.002 1122 N CA -0.282 52.823 53.050 0.092 0.000 0.910 1122 N CB 1.895 40.384 38.487 0.003 0.000 1.244 1122 N HN 0.374 nan 8.380 nan 0.000 0.492 1123 V N 4.259 124.169 119.914 -0.006 0.000 2.370 1123 V HA 0.351 4.471 4.120 0.000 0.000 0.279 1123 V C 0.216 176.240 176.094 -0.117 0.000 1.029 1123 V CA -0.839 61.425 62.300 -0.059 0.000 0.870 1123 V CB 1.065 32.870 31.823 -0.030 0.000 0.984 1123 V HN 0.485 nan 8.190 nan 0.000 0.451 1124 K N 3.963 124.249 120.400 -0.190 0.000 2.339 1124 K HA 0.175 4.496 4.320 0.000 0.000 0.286 1124 K C 0.101 176.560 176.600 -0.235 0.000 1.050 1124 K CA -0.224 55.901 56.287 -0.271 0.000 0.956 1124 K CB 0.763 33.040 32.500 -0.372 0.000 0.990 1124 K HN 0.623 nan 8.250 nan 0.000 0.475 1125 K N 1.755 122.016 120.400 -0.232 0.000 2.412 1125 K HA 0.075 4.395 4.320 0.000 0.000 0.284 1125 K C 0.312 176.697 176.600 -0.357 0.000 1.046 1125 K CA -0.102 56.039 56.287 -0.244 0.000 0.999 1125 K CB 0.383 32.761 32.500 -0.203 0.000 0.941 1125 K HN 0.692 nan 8.250 nan 0.000 0.474 1126 G N 3.251 111.748 108.800 -0.506 0.000 2.484 1126 G HA2 -0.095 3.865 3.960 0.000 0.000 0.235 1126 G HA3 -0.095 3.865 3.960 0.000 0.000 0.235 1126 G C 0.176 174.593 174.900 -0.806 0.000 1.282 1126 G CA -0.414 44.143 45.100 -0.905 0.000 0.857 1126 G HN 0.823 nan 8.290 nan 0.000 0.571 1127 Q N 0.663 120.149 119.800 -0.524 0.000 2.439 1127 Q HA -0.054 4.286 4.340 0.000 0.000 0.211 1127 Q C 1.674 177.590 176.000 -0.141 0.000 0.978 1127 Q CA 1.430 57.107 55.803 -0.210 0.000 0.897 1127 Q CB -0.186 28.572 28.738 0.034 0.000 0.956 1127 Q HN 0.841 nan 8.270 nan 0.000 0.483 1128 F N -2.852 117.113 119.950 0.026 0.000 2.721 1128 F HA 0.325 4.852 4.527 0.000 0.000 0.301 1128 F C 0.347 176.124 175.800 -0.040 0.000 1.096 1128 F CA -0.842 57.159 58.000 0.002 0.000 1.308 1128 F CB 0.114 39.121 39.000 0.012 0.000 1.086 1128 F HN -0.109 nan 8.300 nan 0.000 0.587 1129 L N 2.109 123.171 121.223 -0.269 0.000 2.326 1129 L HA 0.690 5.030 4.340 0.000 0.000 0.278 1129 L C 0.265 176.985 176.870 -0.249 0.000 1.092 1129 L CA -1.064 53.675 54.840 -0.168 0.000 0.810 1129 L CB 0.911 42.809 42.059 -0.269 0.000 1.153 1129 L HN 0.212 nan 8.230 nan 0.000 0.439 1130 A N 6.161 128.785 122.820 -0.326 0.000 2.322 1130 A HA 0.537 4.857 4.320 0.000 0.000 0.269 1130 A C -1.802 175.348 177.584 -0.724 0.000 1.094 1130 A CA -1.070 50.550 52.037 -0.695 0.000 0.807 1130 A CB -0.100 18.271 19.000 -1.047 0.000 1.047 1130 A HN 0.754 nan 8.150 nan 0.000 0.487 1131 P HA -0.179 nan 4.420 nan 0.000 0.215 1131 P C 1.006 178.313 177.300 0.012 0.000 1.157 1131 P CA 2.062 64.982 63.100 -0.300 0.000 0.874 1131 P CB -0.156 31.430 31.700 -0.189 0.000 0.790 1132 W N -0.320 121.126 121.300 0.243 0.000 2.525 1132 W HA 0.002 4.662 4.660 0.001 0.000 0.259 1132 W C 0.839 177.422 176.519 0.107 0.000 1.253 1132 W CA 0.599 58.146 57.345 0.337 0.000 1.262 1132 W CB -1.784 27.812 29.460 0.227 0.000 1.122 1132 W HN -0.104 nan 8.180 nan 0.000 0.607 1133 D N 0.854 121.227 120.400 -0.046 0.000 2.349 1133 D HA -0.075 4.566 4.640 0.000 0.000 0.224 1133 D C 1.876 178.112 176.300 -0.106 0.000 1.029 1133 D CA 1.613 55.583 54.000 -0.050 0.000 0.879 1133 D CB -0.174 40.587 40.800 -0.064 0.000 0.906 1133 D HN 0.380 nan 8.370 nan 0.000 0.528 1134 T N -2.187 112.328 114.554 -0.065 0.000 3.088 1134 T HA -0.004 4.346 4.350 0.000 0.000 0.259 1134 T C 1.726 176.183 174.700 -0.406 0.000 1.122 1134 T CA 0.198 62.258 62.100 -0.067 0.000 1.095 1134 T CB 0.345 69.327 68.868 0.190 0.000 0.930 1134 T HN 0.024 nan 8.240 nan 0.000 0.508 1135 K N 1.465 121.312 120.400 -0.922 0.000 2.063 1135 K HA -0.138 4.182 4.320 0.000 0.000 0.208 1135 K C 1.899 178.114 176.600 -0.641 0.000 1.048 1135 K CA 1.505 56.886 56.287 -1.510 0.000 0.928 1135 K CB -0.174 31.343 32.500 -1.640 0.000 0.713 1135 K HN 0.187 nan 8.250 nan 0.000 0.442 1136 N N 0.316 118.784 118.700 -0.386 0.000 2.309 1136 N HA -0.102 4.638 4.740 0.000 0.000 0.182 1136 N C 1.643 177.055 175.510 -0.164 0.000 1.018 1136 N CA 0.774 53.691 53.050 -0.222 0.000 0.876 1136 N CB -0.057 38.341 38.487 -0.149 0.000 0.972 1136 N HN 0.017 nan 8.380 nan 0.000 0.434 1137 V N 0.295 120.115 119.914 -0.157 0.000 2.358 1137 V HA -0.144 3.976 4.120 0.000 0.000 0.246 1137 V C 2.333 178.385 176.094 -0.069 0.000 1.047 1137 V CA 1.093 63.341 62.300 -0.086 0.000 1.035 1137 V CB -0.451 31.338 31.823 -0.057 0.000 0.658 1137 V HN 0.056 nan 8.190 nan 0.000 0.452 1138 V N -0.057 119.796 119.914 -0.101 0.000 2.407 1138 V HA -0.274 3.847 4.120 0.000 0.000 0.248 1138 V C 2.448 178.523 176.094 -0.032 0.000 1.055 1138 V CA 2.239 64.514 62.300 -0.042 0.000 1.049 1138 V CB -0.557 31.253 31.823 -0.021 0.000 0.662 1138 V HN 0.658 nan 8.190 nan 0.000 0.455 1139 E N 0.248 120.403 120.200 -0.076 0.000 2.077 1139 E HA -0.250 4.100 4.350 0.000 0.000 0.193 1139 E C 2.282 178.894 176.600 0.020 0.000 0.989 1139 E CA 1.303 57.686 56.400 -0.029 0.000 0.800 1139 E CB -0.008 29.648 29.700 -0.072 0.000 0.746 1139 E HN 0.574 nan 8.360 nan 0.000 0.452 1140 K N 0.214 120.600 120.400 -0.024 0.000 2.026 1140 K HA -0.142 4.178 4.320 0.000 0.000 0.208 1140 K C 2.331 178.985 176.600 0.090 0.000 1.048 1140 K CA 1.263 57.544 56.287 -0.010 0.000 0.929 1140 K CB -0.164 32.308 32.500 -0.048 0.000 0.713 1140 K HN 0.201 nan 8.250 nan 0.000 0.439 1141 L N 1.163 122.420 121.223 0.056 0.000 2.046 1141 L HA -0.216 4.124 4.340 0.000 0.000 0.208 1141 L C 2.380 179.300 176.870 0.084 0.000 1.077 1141 L CA 1.432 56.312 54.840 0.066 0.000 0.747 1141 L CB -0.357 41.725 42.059 0.038 0.000 0.896 1141 L HN 0.152 nan 8.230 nan 0.000 0.432 1142 K N -0.562 119.886 120.400 0.080 0.000 2.057 1142 K HA -0.213 4.108 4.320 0.000 0.000 0.207 1142 K C 2.093 178.754 176.600 0.103 0.000 1.049 1142 K CA 1.568 57.898 56.287 0.072 0.000 0.931 1142 K CB -0.305 32.231 32.500 0.060 0.000 0.714 1142 K HN 0.114 nan 8.250 nan 0.000 0.440 1143 F N 1.248 121.191 119.950 -0.010 0.000 2.126 1143 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 1143 F C 1.922 177.720 175.800 -0.003 0.000 1.096 1143 F CA 1.762 59.757 58.000 -0.008 0.000 1.255 1143 F CB -0.345 38.649 39.000 -0.011 0.000 0.997 1143 F HN -0.002 nan 8.300 nan 0.000 0.479 1144 G N -1.257 107.687 108.800 0.239 0.000 2.848 1144 G HA2 0.266 4.226 3.960 0.000 0.000 0.208 1144 G HA3 0.266 4.226 3.960 0.000 0.000 0.208 1144 G C 1.275 176.193 174.900 0.029 0.000 1.152 1144 G CA 0.408 45.586 45.100 0.129 0.000 0.789 1144 G HN 0.990 nan 8.290 nan 0.000 0.531 1145 G N -1.571 107.231 108.800 0.005 0.000 2.179 1145 G HA2 0.135 4.095 3.960 0.000 0.000 0.220 1145 G HA3 0.135 4.095 3.960 0.000 0.000 0.220 1145 G C 0.485 175.390 174.900 0.007 0.000 0.990 1145 G CA 0.099 45.193 45.100 -0.010 0.000 0.646 1145 G HN 1.292 nan 8.290 nan 0.000 0.517 1146 A N -0.043 122.790 122.820 0.022 0.000 2.450 1146 A HA 0.699 5.019 4.320 0.000 0.000 0.255 1146 A C 1.028 178.618 177.584 0.009 0.000 1.096 1146 A CA 1.118 53.167 52.037 0.020 0.000 0.778 1146 A CB 0.378 19.395 19.000 0.028 0.000 1.031 1146 A HN 0.399 nan 8.150 nan 0.000 0.494 1147 K N 0.480 120.882 120.400 0.002 0.000 2.391 1147 K HA 0.124 4.444 4.320 0.000 0.000 0.197 1147 K C 0.200 176.781 176.600 -0.031 0.000 1.087 1147 K CA 0.396 56.678 56.287 -0.009 0.000 1.012 1147 K CB 0.720 33.218 32.500 -0.003 0.000 0.925 1147 K HN 0.799 nan 8.250 nan 0.000 0.547 1148 E N 1.772 121.951 120.200 -0.036 0.000 2.235 1148 E HA 0.303 4.653 4.350 0.000 0.000 0.252 1148 E C -1.324 175.198 176.600 -0.130 0.000 0.886 1148 E CA -0.323 56.017 56.400 -0.101 0.000 0.767 1148 E CB 0.751 30.435 29.700 -0.026 0.000 1.205 1148 E HN 0.040 nan 8.360 nan 0.000 0.421 1149 I N 4.210 124.634 120.570 -0.243 0.000 2.509 1149 I HA 0.401 4.571 4.170 0.000 0.000 0.293 1149 I C -1.110 174.806 176.117 -0.334 0.000 1.020 1149 I CA -0.910 60.292 61.300 -0.164 0.000 1.088 1149 I CB 1.338 39.307 38.000 -0.051 0.000 1.267 1149 I HN 0.493 nan 8.210 nan 0.000 0.430 1150 Y N 5.304 125.607 120.300 0.005 0.000 2.499 1150 Y HA 0.665 5.216 4.550 0.001 0.000 0.347 1150 Y C -0.543 175.349 175.900 -0.014 0.000 0.987 1150 Y CA -0.834 57.260 58.100 -0.010 0.000 1.044 1150 Y CB 1.929 40.371 38.460 -0.029 0.000 1.245 1150 Y HN 0.258 nan 8.280 nan 0.000 0.461 1151 L N 2.390 123.699 121.223 0.143 0.000 2.356 1151 L HA 0.581 4.922 4.340 0.000 0.000 0.277 1151 L C -0.730 176.148 176.870 0.012 0.000 0.996 1151 L CA -0.563 54.314 54.840 0.063 0.000 0.822 1151 L CB 2.098 44.207 42.059 0.083 0.000 1.256 1151 L HN 0.650 nan 8.230 nan 0.000 0.413 1152 T N 1.233 115.746 114.554 -0.069 0.000 2.758 1152 T HA 0.221 4.571 4.350 0.000 0.000 0.285 1152 T C -0.321 174.277 174.700 -0.169 0.000 0.981 1152 T CA -0.446 61.571 62.100 -0.139 0.000 0.965 1152 T CB 1.519 70.226 68.868 -0.269 0.000 0.927 1152 T HN 0.397 nan 8.240 nan 0.000 0.448 1153 E N 2.781 122.910 120.200 -0.118 0.000 2.223 1153 E HA 0.262 4.613 4.350 0.000 0.000 0.282 1153 E C 0.467 176.944 176.600 -0.204 0.000 1.046 1153 E CA -0.517 55.813 56.400 -0.116 0.000 0.857 1153 E CB 0.427 30.129 29.700 0.004 0.000 1.055 1153 E HN 0.611 nan 8.360 nan 0.000 0.409 1154 R N 3.122 123.484 120.500 -0.230 0.000 2.615 1154 R HA 0.501 4.842 4.340 0.000 0.000 0.448 1154 R C 0.187 176.386 176.300 -0.169 0.000 1.009 1154 R CA -0.189 55.762 56.100 -0.249 0.000 1.111 1154 R CB 0.064 30.168 30.300 -0.328 0.000 1.461 1154 R HN 0.641 nan 8.270 nan 0.000 0.587 1155 G N -0.043 108.665 108.800 -0.153 0.000 2.662 1155 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 1155 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 1155 G C -0.879 173.946 174.900 -0.125 0.000 1.271 1155 G CA -0.441 44.584 45.100 -0.126 0.000 0.816 1155 G HN 0.212 nan 8.290 nan 0.000 0.608 1156 T N 0.764 115.263 114.554 -0.092 0.000 2.893 1156 T HA 0.648 4.998 4.350 0.000 0.000 0.293 1156 T C 0.387 175.104 174.700 0.030 0.000 1.027 1156 T CA -0.021 62.042 62.100 -0.060 0.000 0.988 1156 T CB 1.712 70.532 68.868 -0.081 0.000 1.043 1156 T HN 0.898 nan 8.240 nan 0.000 0.461 1157 T N 2.967 117.559 114.554 0.064 0.000 2.866 1157 T HA 0.159 4.509 4.350 0.000 0.000 0.293 1157 T C -0.746 174.059 174.700 0.174 0.000 1.005 1157 T CA 0.548 62.718 62.100 0.117 0.000 1.162 1157 T CB -0.456 68.482 68.868 0.116 0.000 0.968 1157 T HN 0.424 nan 8.240 nan 0.000 0.530 1158 F N 3.887 123.824 119.950 -0.021 0.000 2.810 1158 F HA 0.520 5.047 4.527 0.000 0.000 0.373 1158 F C 0.662 176.424 175.800 -0.062 0.000 1.174 1158 F CA 0.104 58.078 58.000 -0.043 0.000 1.141 1158 F CB -0.024 38.953 39.000 -0.038 0.000 1.420 1158 F HN 0.936 nan 8.300 nan 0.000 0.518 1159 G N 2.878 111.454 108.800 -0.372 0.000 2.645 1159 G HA2 -0.286 3.674 3.960 0.000 0.000 0.239 1159 G HA3 -0.286 3.674 3.960 0.000 0.000 0.239 1159 G C -1.341 173.392 174.900 -0.278 0.000 1.331 1159 G CA -0.422 44.395 45.100 -0.471 0.000 0.890 1159 G HN 0.521 nan 8.290 nan 0.000 0.572 1160 Y N 1.527 121.795 120.300 -0.053 0.000 2.310 1160 Y HA 0.463 5.013 4.550 0.000 0.000 0.326 1160 Y C 1.484 177.394 175.900 0.018 0.000 1.151 1160 Y CA -0.437 57.658 58.100 -0.008 0.000 1.195 1160 Y CB 0.941 39.394 38.460 -0.012 0.000 1.210 1160 Y HN 0.653 nan 8.280 nan 0.000 0.483 1161 N N 1.881 120.715 118.700 0.223 0.000 2.727 1161 N HA -0.324 4.417 4.740 0.000 0.000 0.249 1161 N C -0.807 174.781 175.510 0.130 0.000 1.048 1161 N CA 1.019 54.157 53.050 0.147 0.000 0.714 1161 N CB -1.085 37.473 38.487 0.118 0.000 0.959 1161 N HN 0.883 nan 8.380 nan 0.000 0.544 1162 N N -0.302 118.481 118.700 0.139 0.000 2.446 1162 N HA 0.505 5.245 4.740 0.000 0.000 0.272 1162 N C -1.522 174.085 175.510 0.162 0.000 1.127 1162 N CA -0.528 52.610 53.050 0.147 0.000 0.896 1162 N CB 1.563 40.158 38.487 0.181 0.000 1.658 1162 N HN -0.020 nan 8.380 nan 0.000 0.483 1163 L N 2.285 123.578 121.223 0.116 0.000 2.381 1163 L HA 0.652 4.992 4.340 0.000 0.000 0.268 1163 L C -0.622 176.242 176.870 -0.010 0.000 0.997 1163 L CA -0.986 53.897 54.840 0.071 0.000 0.818 1163 L CB 2.026 44.103 42.059 0.030 0.000 1.310 1163 L HN 0.276 nan 8.230 nan 0.000 0.416 1164 V N 3.402 123.263 119.914 -0.089 0.000 2.715 1164 V HA 0.550 4.671 4.120 0.000 0.000 0.310 1164 V C -0.624 175.341 176.094 -0.215 0.000 1.054 1164 V CA -0.481 61.667 62.300 -0.254 0.000 0.928 1164 V CB 2.541 34.009 31.823 -0.591 0.000 1.007 1164 V HN 0.421 nan 8.190 nan 0.000 0.437 1165 V N 4.997 124.767 119.914 -0.240 0.000 2.333 1165 V HA 0.359 4.480 4.120 0.000 0.000 0.274 1165 V C -0.290 175.558 176.094 -0.410 0.000 1.028 1165 V CA -0.486 61.594 62.300 -0.365 0.000 0.851 1165 V CB 1.361 32.865 31.823 -0.530 0.000 1.000 1165 V HN 0.913 nan 8.190 nan 0.000 0.456 1166 D N 4.123 124.325 120.400 -0.329 0.000 2.468 1166 D HA 0.227 4.867 4.640 0.000 0.000 0.218 1166 D C 0.758 176.925 176.300 -0.220 0.000 1.155 1166 D CA -0.364 53.519 54.000 -0.195 0.000 0.924 1166 D CB 0.453 41.177 40.800 -0.127 0.000 1.029 1166 D HN 0.410 nan 8.370 nan 0.000 0.515 1167 F N 1.824 121.734 119.950 -0.065 0.000 2.529 1167 F HA -0.047 4.480 4.527 0.000 0.000 0.297 1167 F C 2.226 177.995 175.800 -0.050 0.000 1.114 1167 F CA 0.517 58.474 58.000 -0.071 0.000 1.467 1167 F CB 0.022 38.964 39.000 -0.097 0.000 1.096 1167 F HN 0.277 nan 8.300 nan 0.000 0.586 1168 R N -0.289 120.261 120.500 0.083 0.000 2.237 1168 R HA -0.118 4.222 4.340 0.000 0.000 0.219 1168 R C 2.431 178.753 176.300 0.035 0.000 1.080 1168 R CA 1.243 57.384 56.100 0.069 0.000 0.995 1168 R CB -0.481 29.870 30.300 0.085 0.000 0.875 1168 R HN 0.344 nan 8.270 nan 0.000 0.462 1169 S N 0.492 116.183 115.700 -0.015 0.000 2.423 1169 S HA -0.093 4.377 4.470 0.000 0.000 0.231 1169 S C 1.849 176.420 174.600 -0.048 0.000 1.014 1169 S CA 0.647 58.820 58.200 -0.045 0.000 0.965 1169 S CB -0.130 63.008 63.200 -0.103 0.000 0.785 1169 S HN 0.065 nan 8.310 nan 0.000 0.495 1170 L N 2.712 123.920 121.223 -0.025 0.000 1.989 1170 L HA 0.038 4.378 4.340 0.000 0.000 0.211 1170 L C -0.363 176.460 176.870 -0.077 0.000 1.071 1170 L CA 1.891 56.715 54.840 -0.028 0.000 0.749 1170 L CB -1.486 40.589 42.059 0.026 0.000 0.890 1170 L HN 0.293 nan 8.230 nan 0.000 0.431 1171 P HA -0.100 nan 4.420 nan 0.000 0.222 1171 P C 2.032 179.234 177.300 -0.163 0.000 1.153 1171 P CA 1.379 64.420 63.100 -0.100 0.000 0.798 1171 P CB 0.187 31.856 31.700 -0.052 0.000 0.796 1172 I N -0.477 120.012 120.570 -0.135 0.000 2.163 1172 I HA -0.184 3.986 4.170 0.000 0.000 0.240 1172 I C 2.739 178.532 176.117 -0.541 0.000 1.081 1172 I CA 1.490 62.668 61.300 -0.204 0.000 1.353 1172 I CB -0.576 37.441 38.000 0.028 0.000 1.054 1172 I HN -0.172 nan 8.210 nan 0.000 0.407 1173 M N 0.107 119.484 119.600 -0.372 0.000 2.296 1173 M HA -0.171 4.309 4.480 0.000 0.000 0.265 1173 M C 2.139 178.058 176.300 -0.636 0.000 1.064 1173 M CA 1.197 56.209 55.300 -0.482 0.000 1.109 1173 M CB -0.394 32.152 32.600 -0.091 0.000 1.396 1173 M HN -0.003 nan 8.290 nan 0.000 0.430 1174 K N 1.166 121.318 120.400 -0.412 0.000 2.360 1174 K HA -0.145 4.175 4.320 0.000 0.000 0.201 1174 K C 1.633 178.013 176.600 -0.367 0.000 1.046 1174 K CA 1.447 57.555 56.287 -0.299 0.000 0.945 1174 K CB -0.215 32.166 32.500 -0.197 0.000 0.750 1174 K HN 0.411 nan 8.250 nan 0.000 0.464 1175 Q N -1.302 118.122 119.800 -0.627 0.000 2.291 1175 Q HA -0.131 4.209 4.340 0.000 0.000 0.206 1175 Q C 0.547 176.401 176.000 -0.243 0.000 0.976 1175 Q CA 1.661 57.161 55.803 -0.506 0.000 0.875 1175 Q CB -0.038 28.263 28.738 -0.728 0.000 0.927 1175 Q HN 0.662 nan 8.270 nan 0.000 0.450 1176 W N -2.947 118.354 121.300 0.002 0.000 2.324 1176 W HA 0.689 5.349 4.660 -0.000 0.000 0.316 1176 W C -0.157 176.346 176.519 -0.028 0.000 0.927 1176 W CA -0.159 57.182 57.345 -0.006 0.000 1.438 1176 W CB 0.223 29.686 29.460 0.006 0.000 1.085 1176 W HN -0.117 nan 8.180 nan 0.000 0.532 1177 A N 0.727 123.590 122.820 0.072 0.000 2.586 1177 A HA 0.605 4.926 4.320 0.000 0.000 0.290 1177 A C -1.075 176.478 177.584 -0.052 0.000 1.086 1177 A CA -1.229 50.827 52.037 0.033 0.000 0.665 1177 A CB 0.941 20.011 19.000 0.117 0.000 1.279 1177 A HN 0.021 nan 8.150 nan 0.000 0.423 1178 K N 0.324 120.662 120.400 -0.104 0.000 2.270 1178 K HA 0.502 4.822 4.320 0.000 0.000 0.276 1178 K C -0.827 175.797 176.600 0.039 0.000 1.023 1178 K CA -0.157 56.091 56.287 -0.065 0.000 0.955 1178 K CB 1.179 33.588 32.500 -0.153 0.000 0.975 1178 K HN 0.371 nan 8.250 nan 0.000 0.471 1179 V N 4.798 124.733 119.914 0.036 0.000 2.459 1179 V HA 0.349 4.469 4.120 0.000 0.000 0.295 1179 V C -0.226 175.899 176.094 0.051 0.000 1.029 1179 V CA -0.884 61.441 62.300 0.041 0.000 0.874 1179 V CB 1.404 33.222 31.823 -0.008 0.000 0.985 1179 V HN 0.579 nan 8.190 nan 0.000 0.438 1180 I N 4.210 124.808 120.570 0.047 0.000 2.474 1180 I HA 0.381 4.551 4.170 0.000 0.000 0.294 1180 I C -0.810 175.345 176.117 0.063 0.000 1.005 1180 I CA -0.856 60.453 61.300 0.015 0.000 1.113 1180 I CB 1.713 39.686 38.000 -0.044 0.000 1.289 1180 I HN 0.670 nan 8.210 nan 0.000 0.436 1181 Y N 4.909 125.210 120.300 0.003 0.000 2.331 1181 Y HA 0.310 4.860 4.550 0.000 0.000 0.338 1181 Y C 0.045 175.986 175.900 0.069 0.000 0.976 1181 Y CA -0.775 57.344 58.100 0.031 0.000 1.137 1181 Y CB 0.814 39.340 38.460 0.110 0.000 1.172 1181 Y HN 0.503 nan 8.280 nan 0.000 0.478 1182 D N 5.258 125.246 120.400 -0.686 0.000 2.374 1182 D HA 0.214 4.854 4.640 0.000 0.000 0.240 1182 D C 0.586 176.431 176.300 -0.758 0.000 1.229 1182 D CA 0.396 54.104 54.000 -0.488 0.000 0.895 1182 D CB 1.324 41.841 40.800 -0.472 0.000 1.046 1182 D HN 0.835 nan 8.370 nan 0.000 0.498 1183 A N 2.948 125.533 122.820 -0.392 0.000 2.014 1183 A HA -0.106 4.214 4.320 0.000 0.000 0.218 1183 A C 1.951 179.546 177.584 0.019 0.000 1.163 1183 A CA 1.669 53.624 52.037 -0.137 0.000 0.652 1183 A CB -0.208 18.899 19.000 0.179 0.000 0.808 1183 A HN 0.617 nan 8.150 nan 0.000 0.449 1184 T N -3.893 110.692 114.554 0.052 0.000 3.010 1184 T HA 0.018 4.368 4.350 0.000 0.000 0.252 1184 T C 1.595 176.255 174.700 -0.065 0.000 1.047 1184 T CA 1.229 63.337 62.100 0.013 0.000 1.140 1184 T CB -0.497 68.361 68.868 -0.017 0.000 0.885 1184 T HN 0.526 nan 8.240 nan 0.000 0.464 1185 H N 1.232 120.266 119.070 -0.058 0.000 2.535 1185 H HA 0.368 4.924 4.556 0.000 0.000 0.273 1185 H C 2.286 177.556 175.328 -0.097 0.000 0.983 1185 H CA 0.838 56.832 56.048 -0.091 0.000 1.238 1185 H CB -0.047 29.613 29.762 -0.171 0.000 1.412 1185 H HN 0.307 nan 8.280 nan 0.000 0.562 1186 S N 0.035 115.732 115.700 -0.005 0.000 2.522 1186 S HA -0.056 4.414 4.470 0.000 0.000 0.227 1186 S C 1.875 176.501 174.600 0.042 0.000 0.986 1186 S CA 0.938 59.131 58.200 -0.012 0.000 0.929 1186 S CB 0.040 63.225 63.200 -0.025 0.000 0.769 1186 S HN 0.463 nan 8.310 nan 0.000 0.529 1187 V N -0.016 119.940 119.914 0.070 0.000 3.578 1187 V HA 0.222 4.342 4.120 0.000 0.000 0.290 1187 V C 0.498 176.643 176.094 0.084 0.000 1.376 1187 V CA -0.538 61.825 62.300 0.105 0.000 1.083 1187 V CB -0.821 31.115 31.823 0.189 0.000 0.911 1187 V HN 0.492 nan 8.190 nan 0.000 0.433 1188 Q N 1.569 121.396 119.800 0.046 0.000 2.364 1188 Q HA 0.473 4.813 4.340 0.000 0.000 0.267 1188 Q C -0.671 175.363 176.000 0.057 0.000 0.999 1188 Q CA -0.234 55.590 55.803 0.034 0.000 0.886 1188 Q CB 1.087 29.823 28.738 -0.003 0.000 1.243 1188 Q HN 0.552 nan 8.270 nan 0.000 0.415 1189 L N 3.889 125.150 121.223 0.064 0.000 2.272 1189 L HA 0.413 4.753 4.340 0.000 0.000 0.284 1189 L C -1.946 174.971 176.870 0.077 0.000 1.045 1189 L CA -2.148 52.738 54.840 0.077 0.000 0.842 1189 L CB 0.674 42.781 42.059 0.081 0.000 1.224 1189 L HN 0.612 nan 8.230 nan 0.000 0.430 1202 E N 0.655 120.747 120.200 -0.179 0.000 2.333 1202 E HA -0.149 4.202 4.350 0.000 0.000 0.198 1202 E C 0.634 176.994 176.600 -0.400 0.000 1.007 1202 E CA 1.156 57.349 56.400 -0.345 0.000 0.845 1202 E CB -0.156 29.202 29.700 -0.570 0.000 0.766 1202 E HN 0.494 nan 8.360 nan 0.000 0.507 1203 F N 0.406 120.411 119.950 0.091 0.000 2.695 1203 F HA 0.314 4.841 4.527 0.000 0.000 0.303 1203 F C 2.081 177.972 175.800 0.152 0.000 1.091 1203 F CA -0.428 57.636 58.000 0.106 0.000 1.300 1203 F CB 0.027 39.082 39.000 0.092 0.000 1.071 1203 F HN -0.140 nan 8.300 nan 0.000 0.578 1204 I N -0.064 120.668 120.570 0.269 0.000 2.127 1204 I HA -0.357 3.813 4.170 0.000 0.000 0.241 1204 I C 2.462 178.790 176.117 0.352 0.000 1.075 1204 I CA 1.850 63.312 61.300 0.270 0.000 1.334 1204 I CB -0.418 37.684 38.000 0.170 0.000 1.040 1204 I HN 0.192 nan 8.210 nan 0.000 0.405 1205 F N 2.430 122.447 119.950 0.111 0.000 2.084 1205 F HA -0.139 4.388 4.527 0.000 0.000 0.296 1205 F C -0.279 175.577 175.800 0.093 0.000 1.111 1205 F CA 1.007 59.060 58.000 0.089 0.000 1.224 1205 F CB -1.028 37.999 39.000 0.045 0.000 0.991 1205 F HN 0.012 nan 8.300 nan 0.000 0.471 1206 P HA -0.201 nan 4.420 nan 0.000 0.215 1206 P C 1.860 179.180 177.300 0.035 0.000 1.153 1206 P CA 1.584 64.668 63.100 -0.027 0.000 0.853 1206 P CB -0.272 31.460 31.700 0.053 0.000 0.788 1207 L N -1.040 120.295 121.223 0.186 0.000 2.141 1207 L HA -0.086 4.254 4.340 0.000 0.000 0.209 1207 L C 2.742 179.695 176.870 0.139 0.000 1.094 1207 L CA 0.959 55.929 54.840 0.217 0.000 0.763 1207 L CB -0.625 41.679 42.059 0.409 0.000 0.908 1207 L HN -0.094 nan 8.230 nan 0.000 0.437 1208 I N -0.327 120.409 120.570 0.276 0.000 2.439 1208 I HA -0.249 3.921 4.170 0.000 0.000 0.251 1208 I C 2.728 178.900 176.117 0.092 0.000 1.139 1208 I CA 0.966 62.437 61.300 0.286 0.000 1.438 1208 I CB -0.033 38.227 38.000 0.434 0.000 1.085 1208 I HN 0.216 nan 8.210 nan 0.000 0.427 1209 R N 0.592 121.103 120.500 0.019 0.000 2.081 1209 R HA -0.131 4.209 4.340 0.000 0.000 0.235 1209 R C 2.354 178.547 176.300 -0.177 0.000 1.131 1209 R CA 1.413 57.458 56.100 -0.092 0.000 0.960 1209 R CB -0.518 29.649 30.300 -0.221 0.000 0.856 1209 R HN 0.400 nan 8.270 nan 0.000 0.436 1210 A N 1.569 124.212 122.820 -0.295 0.000 1.877 1210 A HA -0.135 4.185 4.320 0.000 0.000 0.216 1210 A C 2.433 179.664 177.584 -0.587 0.000 1.186 1210 A CA 1.739 53.438 52.037 -0.563 0.000 0.620 1210 A CB -0.671 17.756 19.000 -0.955 0.000 0.822 1210 A HN 0.391 nan 8.150 nan 0.000 0.443 1211 A N -0.019 122.537 122.820 -0.440 0.000 1.883 1211 A HA -0.088 4.232 4.320 0.000 0.000 0.217 1211 A C 2.347 179.896 177.584 -0.058 0.000 1.186 1211 A CA 2.650 54.570 52.037 -0.195 0.000 0.624 1211 A CB -1.366 17.402 19.000 -0.387 0.000 0.822 1211 A HN 1.199 nan 8.150 nan 0.000 0.444 1212 V N -2.715 117.192 119.914 -0.012 0.000 2.667 1212 V HA 0.060 4.180 4.120 0.000 0.000 0.252 1212 V C 2.463 178.614 176.094 0.095 0.000 1.065 1212 V CA 1.679 64.013 62.300 0.058 0.000 1.083 1212 V CB -1.333 30.497 31.823 0.013 0.000 0.692 1212 V HN 0.520 nan 8.190 nan 0.000 0.468 1213 A N 0.453 123.278 122.820 0.007 0.000 1.929 1213 A HA -0.004 4.316 4.320 0.000 0.000 0.216 1213 A C 2.347 180.002 177.584 0.117 0.000 1.176 1213 A CA 1.893 53.960 52.037 0.051 0.000 0.628 1213 A CB -0.707 18.249 19.000 -0.073 0.000 0.816 1213 A HN 0.416 nan 8.150 nan 0.000 0.444 1214 V N -0.724 119.176 119.914 -0.024 0.000 2.307 1214 V HA 0.224 4.344 4.120 0.000 0.000 0.245 1214 V C 1.362 177.414 176.094 -0.070 0.000 1.045 1214 V CA 1.481 63.767 62.300 -0.025 0.000 1.024 1214 V CB -1.318 30.474 31.823 -0.051 0.000 0.651 1214 V HN 1.283 nan 8.190 nan 0.000 0.449 1215 G N -0.572 108.122 108.800 -0.176 0.000 3.400 1215 G HA2 0.116 4.077 3.960 0.000 0.000 0.679 1215 G HA3 0.116 4.077 3.960 0.000 0.000 0.679 1215 G C -0.787 173.942 174.900 -0.285 0.000 1.239 1215 G CA -0.660 44.079 45.100 -0.602 0.000 1.049 1215 G HN 1.031 nan 8.290 nan 0.000 0.539 1216 C N 0.306 119.538 119.300 -0.113 0.000 3.323 1216 C HA 0.884 5.344 4.460 0.000 0.000 0.324 1216 C C 0.572 175.617 174.990 0.092 0.000 1.428 1216 C CA -0.524 58.503 59.018 0.016 0.000 1.368 1216 C CB 1.872 29.680 27.740 0.113 0.000 1.731 1216 C HN 0.636 nan 8.230 nan 0.000 0.455 1217 D N 0.239 120.640 120.400 0.001 0.000 2.360 1217 D HA 0.395 5.036 4.640 0.000 0.000 0.210 1217 D C 0.763 176.781 176.300 -0.471 0.000 1.047 1217 D CA 1.266 55.226 54.000 -0.066 0.000 0.854 1217 D CB 0.968 41.768 40.800 0.000 0.000 0.936 1217 D HN 1.074 nan 8.370 nan 0.000 0.514 1218 G N 0.093 108.522 108.800 -0.618 0.000 2.356 1218 G HA2 0.422 4.382 3.960 0.000 0.000 0.294 1218 G HA3 0.422 4.382 3.960 0.000 0.000 0.294 1218 G C -1.520 173.139 174.900 -0.402 0.000 1.423 1218 G CA -0.418 44.061 45.100 -1.035 0.000 0.806 1218 G HN 0.047 nan 8.290 nan 0.000 0.527 1219 V N -2.299 117.456 119.914 -0.265 0.000 2.962 1219 V HA 0.899 5.019 4.120 0.000 0.000 0.313 1219 V C -1.231 174.883 176.094 0.033 0.000 1.099 1219 V CA -1.238 61.097 62.300 0.058 0.000 0.971 1219 V CB 1.922 33.893 31.823 0.248 0.000 1.028 1219 V HN 1.244 nan 8.190 nan 0.000 0.430 1220 F N 4.305 124.194 119.950 -0.101 0.000 2.449 1220 F HA 0.884 5.411 4.527 0.000 0.000 0.342 1220 F C -0.521 175.233 175.800 -0.078 0.000 1.127 1220 F CA -1.015 56.912 58.000 -0.121 0.000 0.975 1220 F CB 1.835 40.735 39.000 -0.165 0.000 1.146 1220 F HN 0.609 nan 8.300 nan 0.000 0.444 1221 M N 5.863 125.284 119.600 -0.298 0.000 2.213 1221 M HA 0.304 4.784 4.480 0.000 0.000 0.286 1221 M C -1.037 175.090 176.300 -0.288 0.000 1.008 1221 M CA -0.567 54.644 55.300 -0.149 0.000 0.937 1221 M CB 2.442 35.000 32.600 -0.070 0.000 1.600 1221 M HN 0.508 nan 8.290 nan 0.000 0.450 1222 E N 1.681 121.804 120.200 -0.128 0.000 2.313 1222 E HA 0.393 4.743 4.350 0.000 0.000 0.276 1222 E C -0.473 176.077 176.600 -0.084 0.000 1.031 1222 E CA -0.137 56.190 56.400 -0.122 0.000 0.857 1222 E CB 1.905 31.604 29.700 -0.002 0.000 1.040 1222 E HN 0.484 nan 8.360 nan 0.000 0.408 1223 T N 2.216 116.718 114.554 -0.086 0.000 2.933 1223 T HA 0.235 4.586 4.350 0.000 0.000 0.305 1223 T C -1.669 173.046 174.700 0.026 0.000 1.092 1223 T CA -0.658 61.422 62.100 -0.033 0.000 1.008 1223 T CB 1.226 70.058 68.868 -0.060 0.000 1.102 1223 T HN 0.462 nan 8.240 nan 0.000 0.469 1224 H N 3.610 122.652 119.070 -0.047 0.000 2.894 1224 H HA 0.381 4.937 4.556 0.000 0.000 0.367 1224 H C -2.457 172.859 175.328 -0.021 0.000 1.144 1224 H CA -1.753 54.278 56.048 -0.028 0.000 1.180 1224 H CB 2.746 32.491 29.762 -0.028 0.000 1.758 1224 H HN 0.329 nan 8.280 nan 0.000 0.541 1225 P HA -0.093 nan 4.420 nan 0.000 0.216 1225 P C -0.681 176.728 177.300 0.181 0.000 1.150 1225 P CA 1.496 64.633 63.100 0.062 0.000 0.843 1225 P CB 0.409 32.087 31.700 -0.037 0.000 0.787 1226 E N -2.482 117.971 120.200 0.423 0.000 2.923 1226 E HA 0.150 4.500 4.350 0.000 0.000 0.266 1226 E C -2.244 174.332 176.600 -0.041 0.000 1.157 1226 E CA -1.589 54.908 56.400 0.162 0.000 0.795 1226 E CB 1.121 30.886 29.700 0.108 0.000 1.454 1226 E HN 0.059 nan 8.360 nan 0.000 0.386 1227 P HA -0.312 nan 4.420 nan 0.000 0.218 1227 P C 1.214 178.385 177.300 -0.215 0.000 1.154 1227 P CA 1.563 64.542 63.100 -0.201 0.000 0.872 1227 P CB 0.172 31.827 31.700 -0.075 0.000 0.790 1228 E N 0.352 120.477 120.200 -0.124 0.000 2.219 1228 E HA -0.209 4.141 4.350 0.000 0.000 0.198 1228 E C 1.115 177.643 176.600 -0.121 0.000 0.998 1228 E CA 1.273 57.615 56.400 -0.097 0.000 0.818 1228 E CB -0.736 28.931 29.700 -0.055 0.000 0.741 1228 E HN 0.277 nan 8.360 nan 0.000 0.477 1229 K N 0.505 120.804 120.400 -0.168 0.000 2.397 1229 K HA 0.337 4.657 4.320 0.000 0.000 0.202 1229 K C 0.047 176.492 176.600 -0.257 0.000 1.022 1229 K CA 0.007 56.201 56.287 -0.154 0.000 1.141 1229 K CB 1.015 33.472 32.500 -0.071 0.000 0.857 1229 K HN 0.147 nan 8.250 nan 0.000 0.514 1230 A N 0.903 123.482 122.820 -0.402 0.000 2.425 1230 A HA 0.172 4.492 4.320 0.000 0.000 0.242 1230 A C 0.868 178.322 177.584 -0.217 0.000 1.077 1230 A CA -0.143 51.639 52.037 -0.424 0.000 0.781 1230 A CB 0.196 18.945 19.000 -0.418 0.000 1.020 1230 A HN 0.310 nan 8.150 nan 0.000 0.494 1231 L N 0.919 122.020 121.223 -0.203 0.000 2.592 1231 L HA 0.155 4.495 4.340 0.000 0.000 0.227 1231 L C 0.546 177.396 176.870 -0.033 0.000 1.127 1231 L CA 0.693 55.400 54.840 -0.222 0.000 0.884 1231 L CB -0.607 41.041 42.059 -0.686 0.000 1.065 1231 L HN 0.801 nan 8.230 nan 0.000 0.457 1232 S N -2.738 112.955 115.700 -0.011 0.000 2.535 1232 S HA 0.289 4.759 4.470 0.000 0.000 0.272 1232 S C -0.594 174.002 174.600 -0.006 0.000 1.149 1232 S CA -0.854 57.372 58.200 0.044 0.000 0.888 1232 S CB 1.830 65.105 63.200 0.124 0.000 1.110 1232 S HN 0.158 nan 8.310 nan 0.000 0.463 1233 D N 0.641 121.032 120.400 -0.015 0.000 2.701 1233 D HA -0.192 4.449 4.640 0.000 0.000 0.235 1233 D C 1.223 177.481 176.300 -0.069 0.000 1.155 1233 D CA 1.086 55.054 54.000 -0.054 0.000 0.649 1233 D CB -1.328 39.415 40.800 -0.095 0.000 1.050 1233 D HN 0.930 nan 8.370 nan 0.000 0.425 1234 A N -0.535 122.243 122.820 -0.070 0.000 2.070 1234 A HA -0.116 4.204 4.320 0.000 0.000 0.220 1234 A C 2.258 179.798 177.584 -0.072 0.000 1.159 1234 A CA 1.643 53.621 52.037 -0.097 0.000 0.656 1234 A CB 0.095 19.038 19.000 -0.094 0.000 0.800 1234 A HN 0.297 nan 8.150 nan 0.000 0.453 1235 S N -1.142 114.529 115.700 -0.049 0.000 2.524 1235 S HA -0.014 4.456 4.470 0.000 0.000 0.216 1235 S C 1.766 176.347 174.600 -0.031 0.000 0.987 1235 S CA 1.177 59.358 58.200 -0.032 0.000 0.909 1235 S CB 0.030 63.222 63.200 -0.013 0.000 0.781 1235 S HN 0.895 nan 8.310 nan 0.000 0.521 1236 T N -1.159 113.364 114.554 -0.051 0.000 2.964 1236 T HA 0.214 4.564 4.350 0.000 0.000 0.249 1236 T C 0.488 175.153 174.700 -0.057 0.000 1.000 1236 T CA -0.269 61.797 62.100 -0.056 0.000 0.992 1236 T CB -0.143 68.664 68.868 -0.103 0.000 1.087 1236 T HN 0.137 nan 8.240 nan 0.000 0.489 1237 Q N 1.483 121.245 119.800 -0.062 0.000 2.300 1237 Q HA 0.317 4.657 4.340 0.000 0.000 0.280 1237 Q C -0.729 175.258 176.000 -0.021 0.000 1.033 1237 Q CA -0.393 55.387 55.803 -0.039 0.000 0.903 1237 Q CB 0.925 29.651 28.738 -0.019 0.000 1.195 1237 Q HN 0.338 nan 8.270 nan 0.000 0.386 1238 L N 5.530 126.743 121.223 -0.016 0.000 2.380 1238 L HA 0.280 4.620 4.340 0.000 0.000 0.273 1238 L C -2.384 174.484 176.870 -0.004 0.000 1.138 1238 L CA -1.549 53.281 54.840 -0.017 0.000 0.832 1238 L CB 0.640 42.681 42.059 -0.029 0.000 1.124 1238 L HN 0.382 nan 8.230 nan 0.000 0.454 1239 P HA -0.045 nan 4.420 nan 0.000 0.265 1239 P C 0.401 177.701 177.300 -0.001 0.000 1.193 1239 P CA -0.098 63.008 63.100 0.010 0.000 0.765 1239 P CB 0.587 32.286 31.700 -0.002 0.000 0.823 1240 L N 4.459 125.687 121.223 0.008 0.000 2.127 1240 L HA -0.207 4.133 4.340 0.000 0.000 0.211 1240 L C 1.970 178.833 176.870 -0.013 0.000 1.089 1240 L CA 2.312 57.146 54.840 -0.010 0.000 0.757 1240 L CB -1.300 40.748 42.059 -0.019 0.000 0.899 1240 L HN 0.382 nan 8.230 nan 0.000 0.434 1241 S N -2.013 113.681 115.700 -0.010 0.000 2.474 1241 S HA -0.179 4.292 4.470 0.000 0.000 0.235 1241 S C 1.725 176.316 174.600 -0.016 0.000 0.997 1241 S CA 0.909 59.103 58.200 -0.010 0.000 0.949 1241 S CB -0.444 62.752 63.200 -0.008 0.000 0.766 1241 S HN 0.693 nan 8.310 nan 0.000 0.517 1242 Q N -0.259 119.523 119.800 -0.030 0.000 2.392 1242 Q HA 0.308 4.648 4.340 0.000 0.000 0.203 1242 Q C 1.711 177.668 176.000 -0.070 0.000 0.917 1242 Q CA -0.020 55.747 55.803 -0.060 0.000 0.939 1242 Q CB -0.096 28.593 28.738 -0.083 0.000 1.063 1242 Q HN 0.439 nan 8.270 nan 0.000 0.516 1243 L N 1.474 122.677 121.223 -0.033 0.000 2.017 1243 L HA -0.214 4.126 4.340 0.000 0.000 0.208 1243 L C 2.186 179.072 176.870 0.026 0.000 1.073 1243 L CA 1.934 56.767 54.840 -0.012 0.000 0.745 1243 L CB -0.335 41.733 42.059 0.015 0.000 0.894 1243 L HN 0.212 nan 8.230 nan 0.000 0.432 1244 E N -0.951 119.295 120.200 0.077 0.000 2.038 1244 E HA -0.231 4.119 4.350 0.000 0.000 0.195 1244 E C 2.070 178.749 176.600 0.133 0.000 1.000 1244 E CA 1.316 57.831 56.400 0.191 0.000 0.803 1244 E CB -0.533 29.270 29.700 0.172 0.000 0.750 1244 E HN 0.611 nan 8.360 nan 0.000 0.448 1245 G N 1.418 110.243 108.800 0.040 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 1.556 176.402 174.900 -0.089 0.000 1.154 1245 G CA 0.808 45.906 45.100 -0.004 0.000 0.767 1245 G HN 0.220 nan 8.290 nan 0.000 0.552 1246 I N 0.988 121.441 120.570 -0.195 0.000 2.252 1246 I HA -0.076 4.094 4.170 0.000 0.000 0.245 1246 I C 2.814 178.861 176.117 -0.118 0.000 1.102 1246 I CA 0.850 61.978 61.300 -0.286 0.000 1.385 1246 I CB -0.918 36.901 38.000 -0.301 0.000 1.064 1246 I HN 0.194 nan 8.210 nan 0.000 0.414 1247 I N 0.667 121.157 120.570 -0.134 0.000 2.179 1247 I HA -0.296 3.874 4.170 0.000 0.000 0.242 1247 I C 2.586 178.486 176.117 -0.362 0.000 1.088 1247 I CA 1.370 62.510 61.300 -0.267 0.000 1.357 1247 I CB -0.348 37.402 38.000 -0.417 0.000 1.051 1247 I HN 0.192 nan 8.210 nan 0.000 0.409 1248 E N 1.650 121.699 120.200 -0.251 0.000 2.085 1248 E HA -0.231 4.120 4.350 0.000 0.000 0.194 1248 E C 2.082 178.668 176.600 -0.023 0.000 0.994 1248 E CA 1.871 58.228 56.400 -0.073 0.000 0.801 1248 E CB -0.200 29.600 29.700 0.166 0.000 0.743 1248 E HN 0.415 nan 8.360 nan 0.000 0.453 1249 A N 1.237 124.077 122.820 0.033 0.000 1.877 1249 A HA -0.144 4.176 4.320 0.000 0.000 0.216 1249 A C 2.399 180.016 177.584 0.054 0.000 1.186 1249 A CA 1.885 53.991 52.037 0.115 0.000 0.620 1249 A CB -1.066 18.144 19.000 0.350 0.000 0.822 1249 A HN 0.539 nan 8.150 nan 0.000 0.443 1250 I N -2.610 117.974 120.570 0.022 0.000 2.394 1250 I HA -0.147 4.023 4.170 0.000 0.000 0.251 1250 I C 2.132 178.126 176.117 -0.205 0.000 1.136 1250 I CA 1.161 62.427 61.300 -0.057 0.000 1.425 1250 I CB -0.515 37.469 38.000 -0.026 0.000 1.079 1250 I HN 0.198 nan 8.210 nan 0.000 0.425 1251 L N 1.079 122.167 121.223 -0.226 0.000 2.056 1251 L HA -0.137 4.203 4.340 0.000 0.000 0.207 1251 L C 2.718 179.504 176.870 -0.139 0.000 1.078 1251 L CA 1.541 56.235 54.840 -0.243 0.000 0.749 1251 L CB -0.523 41.420 42.059 -0.194 0.000 0.901 1251 L HN 0.282 nan 8.230 nan 0.000 0.433 1252 E N 0.250 120.405 120.200 -0.075 0.000 2.047 1252 E HA -0.202 4.149 4.350 0.000 0.000 0.191 1252 E C 2.273 178.840 176.600 -0.055 0.000 0.987 1252 E CA 1.189 57.564 56.400 -0.041 0.000 0.799 1252 E CB -0.052 29.645 29.700 -0.004 0.000 0.752 1252 E HN 0.466 nan 8.360 nan 0.000 0.449 1253 I N 0.788 121.323 120.570 -0.058 0.000 2.252 1253 I HA -0.253 3.917 4.170 0.000 0.000 0.245 1253 I C 2.732 178.809 176.117 -0.067 0.000 1.102 1253 I CA 0.922 62.188 61.300 -0.056 0.000 1.385 1253 I CB -0.255 37.715 38.000 -0.050 0.000 1.064 1253 I HN 0.044 nan 8.210 nan 0.000 0.414 1254 R N 1.217 121.655 120.500 -0.103 0.000 2.083 1254 R HA -0.261 4.079 4.340 0.000 0.000 0.237 1254 R C 2.233 178.457 176.300 -0.127 0.000 1.137 1254 R CA 2.037 58.083 56.100 -0.090 0.000 0.951 1254 R CB -0.162 29.989 30.300 -0.248 0.000 0.851 1254 R HN 0.197 nan 8.270 nan 0.000 0.434 1255 E N 0.131 120.257 120.200 -0.123 0.000 2.038 1255 E HA -0.170 4.181 4.350 0.000 0.000 0.195 1255 E C 1.834 178.351 176.600 -0.138 0.000 1.000 1255 E CA 1.625 57.955 56.400 -0.118 0.000 0.803 1255 E CB -0.457 29.197 29.700 -0.077 0.000 0.750 1255 E HN 0.211 nan 8.360 nan 0.000 0.448 1256 V N -0.083 119.772 119.914 -0.098 0.000 2.515 1256 V HA -0.109 4.011 4.120 0.000 0.000 0.250 1256 V C 1.963 178.019 176.094 -0.064 0.000 1.058 1256 V CA 2.058 64.317 62.300 -0.069 0.000 1.064 1256 V CB -0.354 31.453 31.823 -0.028 0.000 0.675 1256 V HN 0.435 nan 8.190 nan 0.000 0.461 1257 A N -0.179 122.573 122.820 -0.113 0.000 2.030 1257 A HA -0.033 4.287 4.320 0.000 0.000 0.215 1257 A C 2.451 179.715 177.584 -0.533 0.000 1.164 1257 A CA 1.393 53.364 52.037 -0.110 0.000 0.697 1257 A CB -0.626 18.356 19.000 -0.030 0.000 0.827 1257 A HN 0.806 nan 8.150 nan 0.000 0.457 1258 S N 1.933 117.161 115.700 -0.786 0.000 2.380 1258 S HA -0.340 4.130 4.470 0.000 0.000 0.229 1258 S C 1.872 176.026 174.600 -0.743 0.000 1.043 1258 S CA 1.860 59.368 58.200 -1.153 0.000 1.038 1258 S CB -0.698 62.205 63.200 -0.495 0.000 0.872 1258 S HN 0.791 nan 8.310 nan 0.000 0.456 1259 K N 0.273 120.331 120.400 -0.569 0.000 2.362 1259 K HA -0.076 4.244 4.320 0.000 0.000 0.200 1259 K C 1.166 177.416 176.600 -0.584 0.000 1.046 1259 K CA 1.295 57.245 56.287 -0.562 0.000 0.952 1259 K CB -0.525 31.568 32.500 -0.678 0.000 0.753 1259 K HN 0.606 nan 8.250 nan 0.000 0.466 1260 Y N 0.155 120.338 120.300 -0.195 0.000 2.457 1260 Y HA 0.181 4.731 4.550 0.000 0.000 0.263 1260 Y C 0.037 175.968 175.900 0.050 0.000 1.164 1260 Y CA -0.975 57.083 58.100 -0.072 0.000 1.274 1260 Y CB 0.079 38.500 38.460 -0.065 0.000 1.097 1260 Y HN -0.083 nan 8.280 nan 0.000 0.523 1261 Y N 2.348 122.691 120.300 0.072 0.000 2.721 1261 Y HA -0.007 4.543 4.550 0.000 0.000 0.329 1261 Y C 0.517 176.436 175.900 0.032 0.000 1.211 1261 Y CA -0.782 57.346 58.100 0.046 0.000 1.512 1261 Y CB 0.338 38.812 38.460 0.023 0.000 1.249 1261 Y HN 0.097 nan 8.280 nan 0.000 0.549 1262 E N 1.692 122.005 120.200 0.187 0.000 2.383 1262 E HA 0.093 4.443 4.350 0.000 0.000 0.264 1262 E C -0.347 176.293 176.600 0.066 0.000 1.050 1262 E CA -0.059 56.400 56.400 0.099 0.000 0.896 1262 E CB 0.530 30.267 29.700 0.062 0.000 0.982 1262 E HN 0.400 nan 8.360 nan 0.000 0.424 1263 T N 2.911 117.492 114.554 0.045 0.000 2.817 1263 T HA 0.370 4.720 4.350 0.000 0.000 0.293 1263 T C 0.684 175.387 174.700 0.004 0.000 0.964 1263 T CA -0.554 61.562 62.100 0.026 0.000 1.085 1263 T CB 0.007 68.889 68.868 0.023 0.000 0.921 1263 T HN 0.374 nan 8.240 nan 0.000 0.502 1264 I N 0.000 120.562 120.570 -0.013 0.000 2.984 1264 I HA 0.000 4.170 4.170 0.000 0.000 0.288 1264 I CA 0.000 61.279 61.300 -0.035 0.000 1.566 1264 I CB 0.000 37.958 38.000 -0.070 0.000 1.214 1264 I HN 0.000 nan 8.210 nan 0.000 0.494