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 2hsw_1_B DATA FIRST_RESID 1004 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PXXXXXXXXX XXXXXXXXXX MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQXXXXXXXX XXXTESHAVK IVVEAARRLL 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 1004 S HA 0.000 nan 4.470 nan 0.000 0.327 1004 S C 0.000 174.525 174.600 -0.125 0.000 1.055 1004 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 1004 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 1005 D N 1.813 122.142 120.400 -0.119 0.000 2.289 1005 D HA 0.197 4.836 4.640 -0.000 0.000 0.207 1005 D C 0.786 176.960 176.300 -0.211 0.000 0.966 1005 D CA 1.367 55.282 54.000 -0.140 0.000 0.868 1005 D CB 0.685 41.429 40.800 -0.093 0.000 0.943 1005 D HN 0.528 nan 8.370 nan 0.000 0.514 1006 V N -2.971 116.822 119.914 -0.201 0.000 3.046 1006 V HA 0.395 4.515 4.120 -0.000 0.000 0.316 1006 V C 0.744 176.700 176.094 -0.230 0.000 1.104 1006 V CA -0.880 61.285 62.300 -0.224 0.000 1.006 1006 V CB 1.346 33.116 31.823 -0.088 0.000 1.058 1006 V HN -0.233 nan 8.190 nan 0.000 0.440 1007 F N 0.064 119.974 119.950 -0.066 0.000 2.206 1007 F HA 0.071 4.598 4.527 -0.000 0.000 0.298 1007 F C 2.306 177.905 175.800 -0.334 0.000 1.090 1007 F CA 2.142 60.031 58.000 -0.185 0.000 1.323 1007 F CB -0.282 38.614 39.000 -0.173 0.000 1.028 1007 F HN 0.686 nan 8.300 nan 0.000 0.492 1008 H N -2.574 116.539 119.070 0.071 0.000 2.521 1008 H HA 0.175 4.731 4.556 -0.000 0.000 0.267 1008 H C 1.913 177.228 175.328 -0.021 0.000 0.963 1008 H CA 0.264 56.328 56.048 0.025 0.000 1.175 1008 H CB -0.058 29.678 29.762 -0.043 0.000 1.450 1008 H HN 0.055 nan 8.280 nan 0.000 0.472 1009 L N 0.643 121.877 121.223 0.019 0.000 2.291 1009 L HA 0.089 4.429 4.340 -0.000 0.000 0.214 1009 L C 1.476 178.372 176.870 0.043 0.000 1.120 1009 L CA 1.505 56.375 54.840 0.049 0.000 0.799 1009 L CB -0.773 41.276 42.059 -0.015 0.000 0.925 1009 L HN 0.561 nan 8.230 nan 0.000 0.446 1010 G N -0.532 108.183 108.800 -0.141 0.000 2.198 1010 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.257 1010 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.257 1010 G C -0.027 174.860 174.900 -0.023 0.000 1.042 1010 G CA 0.060 45.024 45.100 -0.228 0.000 0.791 1010 G HN 0.109 nan 8.290 nan 0.000 0.502 1011 L N 0.330 121.539 121.223 -0.023 0.000 2.323 1011 L HA 0.853 5.193 4.340 -0.000 0.000 0.265 1011 L C 0.976 177.829 176.870 -0.028 0.000 1.012 1011 L CA -0.078 54.761 54.840 -0.002 0.000 0.820 1011 L CB 1.578 43.647 42.059 0.017 0.000 1.334 1011 L HN 0.481 nan 8.230 nan 0.000 0.427 1012 T N -2.175 112.367 114.554 -0.020 0.000 2.949 1012 T HA 0.409 4.759 4.350 -0.000 0.000 0.287 1012 T C 0.873 175.561 174.700 -0.021 0.000 1.034 1012 T CA -0.613 61.470 62.100 -0.029 0.000 1.018 1012 T CB 2.132 70.984 68.868 -0.026 0.000 1.135 1012 T HN 0.512 nan 8.240 nan 0.000 0.532 1013 K N 0.730 121.116 120.400 -0.023 0.000 2.026 1013 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 1013 K C 2.244 178.836 176.600 -0.014 0.000 1.048 1013 K CA 1.588 57.864 56.287 -0.018 0.000 0.929 1013 K CB -0.379 32.110 32.500 -0.019 0.000 0.713 1013 K HN 0.666 nan 8.250 nan 0.000 0.439 1014 N N 0.813 119.504 118.700 -0.015 0.000 2.094 1014 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 1014 N C 0.885 176.389 175.510 -0.010 0.000 1.023 1014 N CA 1.798 54.841 53.050 -0.012 0.000 0.857 1014 N CB -0.282 38.197 38.487 -0.014 0.000 1.013 1014 N HN 0.259 nan 8.380 nan 0.000 0.426 1015 D N 0.609 121.003 120.400 -0.009 0.000 2.203 1015 D HA -0.161 4.479 4.640 -0.000 0.000 0.199 1015 D C 1.767 178.067 176.300 -0.001 0.000 0.997 1015 D CA 0.720 54.717 54.000 -0.005 0.000 0.863 1015 D CB -0.110 40.690 40.800 -0.001 0.000 0.928 1015 D HN 0.310 nan 8.370 nan 0.000 0.458 1016 L N 0.364 121.586 121.223 -0.002 0.000 2.492 1016 L HA 0.020 4.360 4.340 -0.000 0.000 0.223 1016 L C 0.688 177.556 176.870 -0.005 0.000 1.132 1016 L CA 0.507 55.346 54.840 -0.002 0.000 0.850 1016 L CB -0.317 41.737 42.059 -0.008 0.000 0.966 1016 L HN -0.005 nan 8.230 nan 0.000 0.454 1017 Q N 0.049 119.846 119.800 -0.006 0.000 2.416 1017 Q HA -0.297 4.043 4.340 -0.000 0.000 0.319 1017 Q C 1.176 177.171 176.000 -0.009 0.000 1.318 1017 Q CA 0.463 56.262 55.803 -0.006 0.000 0.915 1017 Q CB -1.986 26.751 28.738 -0.003 0.000 1.184 1017 Q HN 0.650 nan 8.270 nan 0.000 0.444 1018 G N -1.842 106.951 108.800 -0.012 0.000 2.159 1018 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.256 1018 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.256 1018 G C 0.288 175.174 174.900 -0.022 0.000 0.977 1018 G CA 0.248 45.339 45.100 -0.015 0.000 0.652 1018 G HN 1.122 nan 8.290 nan 0.000 0.531 1019 A N -0.364 122.441 122.820 -0.025 0.000 2.511 1019 A HA 0.574 4.894 4.320 -0.000 0.000 0.242 1019 A C 1.017 178.565 177.584 -0.059 0.000 1.069 1019 A CA 1.263 53.278 52.037 -0.038 0.000 0.763 1019 A CB 0.225 19.205 19.000 -0.033 0.000 1.001 1019 A HN 0.579 nan 8.150 nan 0.000 0.498 1020 Q N 0.863 120.617 119.800 -0.076 0.000 2.149 1020 Q HA 0.361 4.701 4.340 -0.000 0.000 0.221 1020 Q C -0.757 175.144 176.000 -0.164 0.000 0.807 1020 Q CA 0.030 55.772 55.803 -0.101 0.000 1.000 1020 Q CB 0.754 29.452 28.738 -0.067 0.000 1.157 1020 Q HN 0.714 nan 8.270 nan 0.000 0.487 1021 L N 0.511 121.634 121.223 -0.167 0.000 2.431 1021 L HA 0.824 5.164 4.340 -0.000 0.000 0.266 1021 L C -1.825 174.919 176.870 -0.210 0.000 0.978 1021 L CA -0.655 54.056 54.840 -0.215 0.000 0.822 1021 L CB 1.848 43.831 42.059 -0.127 0.000 1.310 1021 L HN -0.055 nan 8.230 nan 0.000 0.409 1022 A N 5.204 127.846 122.820 -0.296 0.000 2.386 1022 A HA 0.782 5.102 4.320 -0.000 0.000 0.311 1022 A C -1.152 176.402 177.584 -0.050 0.000 1.068 1022 A CA -0.540 51.403 52.037 -0.156 0.000 0.743 1022 A CB 1.276 20.177 19.000 -0.164 0.000 1.258 1022 A HN 0.639 nan 8.150 nan 0.000 0.429 1023 I N 2.120 122.696 120.570 0.011 0.000 2.336 1023 I HA 0.408 4.578 4.170 -0.000 0.000 0.292 1023 I C -0.310 175.853 176.117 0.077 0.000 0.991 1023 I CA -0.712 60.612 61.300 0.040 0.000 1.227 1023 I CB 1.951 39.959 38.000 0.013 0.000 1.366 1023 I HN 0.444 nan 8.210 nan 0.000 0.466 1024 V N 5.377 125.353 119.914 0.102 0.000 2.266 1024 V HA 0.499 4.619 4.120 -0.000 0.000 0.266 1024 V C -2.536 173.602 176.094 0.073 0.000 1.036 1024 V CA -1.688 60.682 62.300 0.117 0.000 0.828 1024 V CB 0.140 32.068 31.823 0.174 0.000 1.081 1024 V HN 0.456 nan 8.190 nan 0.000 0.449 1025 P HA 0.335 nan 4.420 nan 0.000 0.282 1025 P C 1.007 178.321 177.300 0.024 0.000 1.287 1025 P CA 0.227 63.340 63.100 0.023 0.000 0.792 1025 P CB 1.699 33.399 31.700 0.000 0.000 1.163 1026 G N -1.131 107.668 108.800 -0.001 0.000 2.494 1026 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.216 1026 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.216 1026 G C 0.297 175.182 174.900 -0.024 0.000 1.140 1026 G CA 0.386 45.477 45.100 -0.014 0.000 0.801 1026 G HN 0.625 nan 8.290 nan 0.000 0.536 1027 D N -0.739 119.648 120.400 -0.023 0.000 2.619 1027 D HA 0.280 4.920 4.640 -0.000 0.000 0.241 1027 D C -2.007 174.284 176.300 -0.014 0.000 1.087 1027 D CA -1.772 52.210 54.000 -0.030 0.000 0.851 1027 D CB 2.920 43.694 40.800 -0.043 0.000 1.474 1027 D HN -0.190 nan 8.370 nan 0.000 0.478 1028 P HA -0.131 nan 4.420 nan 0.000 0.216 1028 P C 1.053 178.352 177.300 -0.003 0.000 1.150 1028 P CA 0.987 64.106 63.100 0.030 0.000 0.837 1028 P CB 0.302 32.030 31.700 0.047 0.000 0.786 1029 E N -0.389 119.799 120.200 -0.021 0.000 2.153 1029 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 1029 E C 2.216 178.765 176.600 -0.086 0.000 0.988 1029 E CA 0.789 57.163 56.400 -0.045 0.000 0.811 1029 E CB -0.103 29.576 29.700 -0.035 0.000 0.746 1029 E HN 0.033 nan 8.360 nan 0.000 0.466 1030 R N -0.146 120.308 120.500 -0.077 0.000 2.115 1030 R HA -0.063 4.277 4.340 -0.000 0.000 0.226 1030 R C 2.255 178.474 176.300 -0.134 0.000 1.100 1030 R CA 0.804 56.849 56.100 -0.090 0.000 0.980 1030 R CB 0.091 30.355 30.300 -0.060 0.000 0.875 1030 R HN 0.047 nan 8.270 nan 0.000 0.445 1031 V N 1.050 120.883 119.914 -0.136 0.000 2.255 1031 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 1031 V C 2.237 178.039 176.094 -0.486 0.000 1.051 1031 V CA 2.273 64.450 62.300 -0.206 0.000 1.018 1031 V CB -0.559 31.211 31.823 -0.089 0.000 0.641 1031 V HN 0.466 nan 8.190 nan 0.000 0.445 1032 E N 0.134 119.967 120.200 -0.612 0.000 2.085 1032 E HA -0.305 4.045 4.350 -0.000 0.000 0.194 1032 E C 2.316 178.565 176.600 -0.584 0.000 0.994 1032 E CA 1.722 57.551 56.400 -0.951 0.000 0.801 1032 E CB -0.106 29.259 29.700 -0.559 0.000 0.743 1032 E HN 0.543 nan 8.360 nan 0.000 0.453 1033 K N 0.222 120.422 120.400 -0.332 0.000 2.063 1033 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 1033 K C 2.076 178.557 176.600 -0.197 0.000 1.048 1033 K CA 1.493 57.651 56.287 -0.215 0.000 0.928 1033 K CB -0.069 32.343 32.500 -0.146 0.000 0.713 1033 K HN 0.165 nan 8.250 nan 0.000 0.442 1034 I N 0.391 120.838 120.570 -0.205 0.000 2.233 1034 I HA -0.206 3.964 4.170 -0.000 0.000 0.243 1034 I C 2.407 178.431 176.117 -0.155 0.000 1.093 1034 I CA 1.060 62.273 61.300 -0.145 0.000 1.380 1034 I CB -0.329 37.606 38.000 -0.109 0.000 1.067 1034 I HN 0.201 nan 8.210 nan 0.000 0.413 1035 A N 0.847 123.519 122.820 -0.246 0.000 1.940 1035 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 1035 A C 2.512 180.011 177.584 -0.141 0.000 1.176 1035 A CA 1.842 53.767 52.037 -0.188 0.000 0.631 1035 A CB -0.854 17.977 19.000 -0.282 0.000 0.814 1035 A HN 0.442 nan 8.150 nan 0.000 0.446 1036 A N -0.326 122.368 122.820 -0.209 0.000 2.024 1036 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 1036 A C 2.019 179.564 177.584 -0.065 0.000 1.164 1036 A CA 1.411 53.376 52.037 -0.120 0.000 0.643 1036 A CB -0.535 18.382 19.000 -0.138 0.000 0.806 1036 A HN 0.501 nan 8.150 nan 0.000 0.451 1037 L N -1.383 119.798 121.223 -0.069 0.000 2.376 1037 L HA 0.009 4.349 4.340 -0.000 0.000 0.219 1037 L C 1.262 178.117 176.870 -0.025 0.000 1.133 1037 L CA 0.223 55.038 54.840 -0.042 0.000 0.816 1037 L CB -0.400 41.633 42.059 -0.043 0.000 0.933 1037 L HN 0.451 nan 8.230 nan 0.000 0.449 1038 M N -1.293 118.295 119.600 -0.020 0.000 2.679 1038 M HA 0.256 4.736 4.480 -0.000 0.000 0.287 1038 M C -0.542 175.765 176.300 0.012 0.000 1.202 1038 M CA -0.751 54.547 55.300 -0.002 0.000 0.911 1038 M CB 0.946 33.548 32.600 0.002 0.000 1.556 1038 M HN -0.182 nan 8.290 nan 0.000 0.511 1039 D N 1.032 121.442 120.400 0.017 0.000 2.225 1039 D HA 0.200 4.840 4.640 -0.000 0.000 0.249 1039 D C -0.416 175.908 176.300 0.039 0.000 1.052 1039 D CA -0.046 53.968 54.000 0.024 0.000 0.909 1039 D CB 0.872 41.681 40.800 0.016 0.000 1.186 1039 D HN 0.427 nan 8.370 nan 0.000 0.431 1040 K N -0.135 120.292 120.400 0.044 0.000 3.257 1040 K HA -0.126 4.194 4.320 -0.000 0.000 0.270 1040 K C -2.333 174.320 176.600 0.087 0.000 0.984 1040 K CA 0.085 56.404 56.287 0.054 0.000 0.739 1040 K CB -1.276 31.246 32.500 0.037 0.000 1.351 1040 K HN 0.378 nan 8.250 nan 0.000 0.463 1041 P HA 0.169 nan 4.420 nan 0.000 0.276 1041 P C -0.363 177.096 177.300 0.265 0.000 1.235 1041 P CA -0.094 63.151 63.100 0.242 0.000 0.772 1041 P CB 1.262 33.122 31.700 0.267 0.000 0.871 1042 V N 3.755 123.808 119.914 0.232 0.000 2.668 1042 V HA 0.279 4.399 4.120 -0.000 0.000 0.304 1042 V C 0.307 176.224 176.094 -0.295 0.000 1.071 1042 V CA -0.902 61.379 62.300 -0.033 0.000 0.894 1042 V CB 2.110 33.912 31.823 -0.034 0.000 1.008 1042 V HN 0.474 nan 8.190 nan 0.000 0.425 1043 K N 3.294 123.150 120.400 -0.905 0.000 2.368 1043 K HA 0.430 4.750 4.320 -0.000 0.000 0.282 1043 K C 0.317 176.607 176.600 -0.516 0.000 1.035 1043 K CA -0.220 55.321 56.287 -1.243 0.000 0.973 1043 K CB 0.780 32.397 32.500 -1.473 0.000 0.957 1043 K HN 0.660 nan 8.250 nan 0.000 0.474 1044 L N 2.551 123.574 121.223 -0.334 0.000 2.362 1044 L HA 0.326 4.666 4.340 -0.000 0.000 0.204 1044 L C 0.459 177.275 176.870 -0.090 0.000 1.060 1044 L CA 0.080 54.836 54.840 -0.140 0.000 0.827 1044 L CB 0.363 42.398 42.059 -0.040 0.000 1.027 1044 L HN 0.746 nan 8.230 nan 0.000 0.474 1045 A N -1.127 121.646 122.820 -0.077 0.000 2.597 1045 A HA 0.593 4.913 4.320 -0.000 0.000 0.292 1045 A C -1.122 176.444 177.584 -0.030 0.000 1.057 1045 A CA -0.283 51.748 52.037 -0.011 0.000 0.674 1045 A CB 1.589 20.698 19.000 0.182 0.000 1.278 1045 A HN -0.170 nan 8.150 nan 0.000 0.416 1046 S N 0.295 115.883 115.700 -0.187 0.000 2.511 1046 S HA 0.602 5.072 4.470 -0.000 0.000 0.233 1046 S C -1.794 172.591 174.600 -0.358 0.000 1.104 1046 S CA -0.269 57.848 58.200 -0.140 0.000 1.129 1046 S CB -0.019 63.115 63.200 -0.110 0.000 1.159 1046 S HN 0.785 nan 8.310 nan 0.000 0.451 1047 H N 3.124 122.274 119.070 0.134 0.000 2.689 1047 H HA 0.658 5.214 4.556 -0.000 0.000 0.346 1047 H C 0.660 176.079 175.328 0.152 0.000 1.037 1047 H CA -0.680 55.455 56.048 0.145 0.000 1.234 1047 H CB 0.995 30.866 29.762 0.182 0.000 1.572 1047 H HN 0.501 nan 8.280 nan 0.000 0.524 1048 R N 1.305 121.901 120.500 0.161 0.000 3.835 1048 R HA -0.288 4.051 4.340 -0.000 0.000 0.455 1048 R C 0.764 176.983 176.300 -0.136 0.000 0.241 1048 R CA 1.525 57.641 56.100 0.027 0.000 1.439 1048 R CB -0.879 29.468 30.300 0.080 0.000 0.987 1048 R HN 0.735 nan 8.270 nan 0.000 0.570 1049 E N 0.604 120.529 120.200 -0.459 0.000 2.478 1049 E HA 0.023 4.373 4.350 -0.000 0.000 0.198 1049 E C -0.167 176.089 176.600 -0.573 0.000 1.046 1049 E CA 0.682 56.711 56.400 -0.619 0.000 0.870 1049 E CB -0.046 29.119 29.700 -0.891 0.000 0.818 1049 E HN 0.173 nan 8.360 nan 0.000 0.527 1050 F N 0.357 120.368 119.950 0.103 0.000 2.293 1050 F HA 0.327 4.854 4.527 -0.000 0.000 0.370 1050 F C 0.025 175.903 175.800 0.129 0.000 1.090 1050 F CA -0.792 57.279 58.000 0.118 0.000 1.133 1050 F CB 1.075 40.158 39.000 0.139 0.000 1.360 1050 F HN -0.395 nan 8.300 nan 0.000 0.489 1051 T N 2.036 116.734 114.554 0.239 0.000 2.756 1051 T HA 0.487 4.837 4.350 -0.000 0.000 0.290 1051 T C -0.152 174.720 174.700 0.287 0.000 0.985 1051 T CA -0.751 61.482 62.100 0.221 0.000 0.955 1051 T CB 0.837 69.824 68.868 0.198 0.000 0.930 1051 T HN 0.523 nan 8.240 nan 0.000 0.451 1052 S N 2.481 118.334 115.700 0.256 0.000 2.482 1052 S HA 0.772 5.242 4.470 -0.000 0.000 0.303 1052 S C -1.394 173.357 174.600 0.252 0.000 1.091 1052 S CA -0.996 57.364 58.200 0.266 0.000 1.057 1052 S CB 1.178 64.489 63.200 0.185 0.000 1.031 1052 S HN 0.636 nan 8.310 nan 0.000 0.485 1053 W N 1.184 122.508 121.300 0.040 0.000 2.799 1053 W HA 0.680 5.340 4.660 -0.000 0.000 0.349 1053 W C 0.319 176.850 176.519 0.019 0.000 1.100 1053 W CA -0.905 56.455 57.345 0.025 0.000 1.174 1053 W CB 1.711 31.182 29.460 0.018 0.000 1.427 1053 W HN 0.765 nan 8.180 nan 0.000 0.547 1054 R N 1.378 122.016 120.500 0.230 0.000 2.711 1054 R HA 0.899 5.239 4.340 -0.000 0.000 0.284 1054 R C -0.815 175.577 176.300 0.154 0.000 0.968 1054 R CA -0.411 55.773 56.100 0.140 0.000 0.924 1054 R CB 1.595 31.936 30.300 0.068 0.000 1.162 1054 R HN 0.648 nan 8.270 nan 0.000 0.465 1055 A N 2.270 125.150 122.820 0.100 0.000 2.568 1055 A HA 0.490 4.810 4.320 -0.000 0.000 0.291 1055 A C -1.659 175.951 177.584 0.042 0.000 1.159 1055 A CA -0.710 51.376 52.037 0.080 0.000 0.679 1055 A CB 1.860 20.909 19.000 0.080 0.000 1.285 1055 A HN 0.712 nan 8.150 nan 0.000 0.428 1056 E N -0.407 119.812 120.200 0.032 0.000 2.256 1056 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 1056 E C -2.167 174.439 176.600 0.009 0.000 0.877 1056 E CA -0.614 55.796 56.400 0.017 0.000 0.757 1056 E CB 2.069 31.779 29.700 0.016 0.000 1.183 1056 E HN 0.407 nan 8.360 nan 0.000 0.418 1057 L N 3.802 125.025 121.223 0.001 0.000 2.376 1057 L HA 0.308 4.648 4.340 -0.000 0.000 0.275 1057 L C -0.998 175.869 176.870 -0.005 0.000 0.987 1057 L CA -0.086 54.752 54.840 -0.003 0.000 0.828 1057 L CB 1.468 43.522 42.059 -0.008 0.000 1.249 1057 L HN 0.563 nan 8.230 nan 0.000 0.409 1058 D N 4.105 124.502 120.400 -0.004 0.000 2.737 1058 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 1058 D C 1.217 177.515 176.300 -0.004 0.000 1.155 1058 D CA 1.623 55.620 54.000 -0.005 0.000 0.667 1058 D CB -1.060 39.736 40.800 -0.007 0.000 1.060 1058 D HN 1.129 nan 8.370 nan 0.000 0.427 1059 G N -1.047 107.752 108.800 -0.001 0.000 2.184 1059 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.264 1059 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.264 1059 G C 0.271 175.170 174.900 -0.002 0.000 0.975 1059 G CA 0.756 45.855 45.100 -0.001 0.000 0.642 1059 G HN 0.514 nan 8.290 nan 0.000 0.536 1060 K N 0.362 120.759 120.400 -0.004 0.000 2.207 1060 K HA 0.721 5.041 4.320 -0.000 0.000 0.255 1060 K C 0.426 177.023 176.600 -0.006 0.000 0.941 1060 K CA -0.182 56.101 56.287 -0.007 0.000 0.825 1060 K CB 1.969 34.462 32.500 -0.012 0.000 1.119 1060 K HN 0.461 nan 8.250 nan 0.000 0.430 1061 A N 2.203 125.019 122.820 -0.007 0.000 2.477 1061 A HA 0.376 4.696 4.320 -0.000 0.000 0.246 1061 A C -0.292 177.285 177.584 -0.011 0.000 1.078 1061 A CA -0.196 51.839 52.037 -0.003 0.000 0.770 1061 A CB 0.247 19.246 19.000 -0.003 0.000 1.011 1061 A HN 0.413 nan 8.150 nan 0.000 0.494 1062 V N 2.720 122.633 119.914 -0.002 0.000 2.876 1062 V HA 0.588 4.708 4.120 -0.000 0.000 0.312 1062 V C -0.132 175.970 176.094 0.013 0.000 1.085 1062 V CA -0.540 61.753 62.300 -0.011 0.000 0.945 1062 V CB 1.723 33.539 31.823 -0.011 0.000 1.017 1062 V HN 1.048 nan 8.190 nan 0.000 0.428 1063 I N 4.059 124.631 120.570 0.004 0.000 2.562 1063 I HA 0.865 5.035 4.170 -0.000 0.000 0.301 1063 I C -0.918 175.232 176.117 0.055 0.000 1.003 1063 I CA -0.351 60.976 61.300 0.045 0.000 1.127 1063 I CB 1.736 39.760 38.000 0.040 0.000 1.304 1063 I HN 0.523 nan 8.210 nan 0.000 0.446 1064 V N 5.966 125.943 119.914 0.106 0.000 2.444 1064 V HA 0.629 4.749 4.120 -0.000 0.000 0.294 1064 V C -0.203 175.983 176.094 0.152 0.000 1.022 1064 V CA -0.467 61.890 62.300 0.094 0.000 0.850 1064 V CB 1.014 32.863 31.823 0.042 0.000 0.992 1064 V HN 1.136 nan 8.190 nan 0.000 0.426 1065 C N 4.965 124.351 119.300 0.144 0.000 2.516 1065 C HA 0.678 5.138 4.460 -0.000 0.000 0.338 1065 C C 0.565 175.663 174.990 0.179 0.000 1.132 1065 C CA -0.365 58.766 59.018 0.188 0.000 1.310 1065 C CB 1.015 28.871 27.740 0.193 0.000 1.898 1065 C HN 1.089 nan 8.230 nan 0.000 0.452 1066 S N 3.514 119.324 115.700 0.182 0.000 2.572 1066 S HA 0.302 4.772 4.470 -0.000 0.000 0.279 1066 S C 0.990 175.712 174.600 0.203 0.000 1.341 1066 S CA 0.510 58.793 58.200 0.137 0.000 1.043 1066 S CB 1.245 64.494 63.200 0.081 0.000 0.887 1066 S HN 1.063 nan 8.310 nan 0.000 0.516 1067 T N -0.863 113.771 114.554 0.133 0.000 3.015 1067 T HA 0.531 4.881 4.350 -0.000 0.000 0.250 1067 T C 1.248 175.982 174.700 0.057 0.000 1.057 1067 T CA 0.387 62.597 62.100 0.183 0.000 1.066 1067 T CB -0.897 68.038 68.868 0.111 0.000 0.959 1067 T HN 1.957 nan 8.240 nan 0.000 0.488 1068 G N 1.802 110.565 108.800 -0.061 0.000 2.660 1068 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.215 1068 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.215 1068 G C -0.760 174.098 174.900 -0.070 0.000 1.345 1068 G CA -0.466 44.559 45.100 -0.125 0.000 0.877 1068 G HN 0.494 nan 8.290 nan 0.000 0.549 1069 I N 2.367 122.890 120.570 -0.077 0.000 2.342 1069 I HA 0.555 4.725 4.170 -0.000 0.000 0.291 1069 I C 1.193 177.286 176.117 -0.040 0.000 1.010 1069 I CA 1.204 62.464 61.300 -0.067 0.000 1.308 1069 I CB -0.227 37.727 38.000 -0.077 0.000 1.400 1069 I HN 2.303 nan 8.210 nan 0.000 0.488 1070 G N 4.369 113.150 108.800 -0.032 0.000 2.699 1070 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.686 1070 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.686 1070 G C 0.673 175.567 174.900 -0.010 0.000 1.301 1070 G CA -0.421 44.669 45.100 -0.018 0.000 0.816 1070 G HN 0.930 nan 8.290 nan 0.000 0.595 1071 G N 0.296 109.090 108.800 -0.011 0.000 2.505 1071 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.220 1071 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.220 1071 G C 0.152 175.050 174.900 -0.003 0.000 1.145 1071 G CA 2.300 47.395 45.100 -0.009 0.000 0.761 1071 G HN 0.718 nan 8.290 nan 0.000 0.571 1072 P HA -0.100 nan 4.420 nan 0.000 0.214 1072 P C 2.478 179.793 177.300 0.025 0.000 1.163 1072 P CA 2.336 65.426 63.100 -0.016 0.000 0.883 1072 P CB -0.232 31.451 31.700 -0.030 0.000 0.788 1073 S N -1.523 114.206 115.700 0.049 0.000 2.368 1073 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 1073 S C 1.974 176.692 174.600 0.196 0.000 1.029 1073 S CA 1.949 60.238 58.200 0.149 0.000 0.988 1073 S CB -2.110 61.134 63.200 0.073 0.000 0.838 1073 S HN 0.097 nan 8.310 nan 0.000 0.462 1074 T N 3.220 117.833 114.554 0.099 0.000 2.665 1074 T HA -0.176 4.174 4.350 -0.000 0.000 0.268 1074 T C 2.354 177.053 174.700 -0.002 0.000 1.035 1074 T CA 2.088 64.221 62.100 0.056 0.000 1.151 1074 T CB -0.926 67.942 68.868 0.000 0.000 0.862 1074 T HN 0.796 nan 8.240 nan 0.000 0.438 1075 S N 1.245 116.947 115.700 0.003 0.000 2.383 1075 S HA -0.123 4.347 4.470 -0.000 0.000 0.229 1075 S C 1.975 176.569 174.600 -0.011 0.000 1.030 1075 S CA 1.026 59.235 58.200 0.014 0.000 1.002 1075 S CB -0.679 62.617 63.200 0.160 0.000 0.829 1075 S HN 0.325 nan 8.310 nan 0.000 0.467 1076 I N 2.980 123.523 120.570 -0.045 0.000 2.163 1076 I HA -0.014 4.156 4.170 -0.000 0.000 0.240 1076 I C 3.015 178.981 176.117 -0.252 0.000 1.081 1076 I CA 1.170 62.365 61.300 -0.176 0.000 1.353 1076 I CB -1.108 36.687 38.000 -0.342 0.000 1.054 1076 I HN 0.395 nan 8.210 nan 0.000 0.407 1077 A N 0.024 122.691 122.820 -0.256 0.000 1.883 1077 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 1077 A C 2.457 179.997 177.584 -0.072 0.000 1.186 1077 A CA 2.343 54.255 52.037 -0.209 0.000 0.624 1077 A CB -1.216 17.813 19.000 0.048 0.000 0.822 1077 A HN 0.249 nan 8.150 nan 0.000 0.444 1078 V N 0.053 119.895 119.914 -0.121 0.000 2.358 1078 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 1078 V C 2.614 178.621 176.094 -0.144 0.000 1.047 1078 V CA 2.395 64.526 62.300 -0.282 0.000 1.035 1078 V CB -0.791 30.662 31.823 -0.616 0.000 0.658 1078 V HN 0.735 nan 8.190 nan 0.000 0.452 1079 E N 1.004 121.147 120.200 -0.095 0.000 2.051 1079 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 1079 E C 2.103 178.726 176.600 0.037 0.000 0.991 1079 E CA 1.945 58.342 56.400 -0.005 0.000 0.799 1079 E CB -0.308 29.420 29.700 0.047 0.000 0.748 1079 E HN 0.678 nan 8.360 nan 0.000 0.449 1080 E N -0.579 119.628 120.200 0.011 0.000 2.150 1080 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 1080 E C 1.863 178.488 176.600 0.043 0.000 0.985 1080 E CA 0.574 56.983 56.400 0.015 0.000 0.814 1080 E CB -0.033 29.651 29.700 -0.028 0.000 0.752 1080 E HN 0.200 nan 8.360 nan 0.000 0.466 1081 L N 0.683 121.963 121.223 0.095 0.000 2.093 1081 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 1081 L C 2.320 179.295 176.870 0.175 0.000 1.085 1081 L CA 1.541 56.474 54.840 0.155 0.000 0.755 1081 L CB -1.207 41.025 42.059 0.289 0.000 0.904 1081 L HN 0.045 nan 8.230 nan 0.000 0.435 1082 A N -1.275 121.699 122.820 0.257 0.000 1.930 1082 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 1082 A C 2.181 179.823 177.584 0.097 0.000 1.175 1082 A CA 1.276 53.439 52.037 0.209 0.000 0.627 1082 A CB -0.407 18.715 19.000 0.203 0.000 0.815 1082 A HN 0.515 nan 8.150 nan 0.000 0.443 1083 Q N -0.645 119.197 119.800 0.071 0.000 2.226 1083 Q HA -0.040 4.300 4.340 -0.000 0.000 0.204 1083 Q C 1.464 177.474 176.000 0.017 0.000 0.975 1083 Q CA 1.105 56.929 55.803 0.035 0.000 0.866 1083 Q CB -0.233 28.516 28.738 0.019 0.000 0.915 1083 Q HN 0.670 nan 8.270 nan 0.000 0.440 1084 L N -1.355 119.880 121.223 0.021 0.000 2.592 1084 L HA 0.180 4.520 4.340 -0.000 0.000 0.227 1084 L C 1.080 177.950 176.870 0.000 0.000 1.127 1084 L CA 0.431 55.274 54.840 0.004 0.000 0.884 1084 L CB 0.367 42.428 42.059 0.003 0.000 1.065 1084 L HN 0.390 nan 8.230 nan 0.000 0.457 1085 G N 0.249 109.054 108.800 0.008 0.000 2.192 1085 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.193 1085 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.193 1085 G C 0.134 175.014 174.900 -0.034 0.000 0.999 1085 G CA -0.631 44.465 45.100 -0.007 0.000 0.659 1085 G HN 0.158 nan 8.290 nan 0.000 0.503 1086 I N 1.394 121.928 120.570 -0.060 0.000 2.556 1086 I HA 0.329 4.499 4.170 -0.000 0.000 0.284 1086 I C 1.568 177.595 176.117 -0.150 0.000 1.114 1086 I CA -0.058 61.122 61.300 -0.200 0.000 1.418 1086 I CB 0.834 38.594 38.000 -0.400 0.000 1.394 1086 I HN 0.010 nan 8.210 nan 0.000 0.552 1087 R N 3.092 123.487 120.500 -0.176 0.000 2.487 1087 R HA 0.265 4.605 4.340 -0.000 0.000 0.272 1087 R C -0.384 175.892 176.300 -0.040 0.000 0.928 1087 R CA 0.126 56.206 56.100 -0.033 0.000 1.077 1087 R CB 0.637 30.934 30.300 -0.006 0.000 1.265 1087 R HN 0.521 nan 8.270 nan 0.000 0.537 1088 T N 1.034 115.438 114.554 -0.248 0.000 2.886 1088 T HA 0.612 4.962 4.350 -0.000 0.000 0.292 1088 T C -1.139 173.333 174.700 -0.380 0.000 1.012 1088 T CA -0.289 61.724 62.100 -0.145 0.000 0.982 1088 T CB 1.461 70.276 68.868 -0.088 0.000 1.018 1088 T HN -0.160 nan 8.240 nan 0.000 0.451 1089 F N 2.253 122.197 119.950 -0.010 0.000 2.547 1089 F HA 0.626 5.153 4.527 -0.000 0.000 0.316 1089 F C -0.529 175.265 175.800 -0.011 0.000 1.121 1089 F CA -1.050 56.944 58.000 -0.010 0.000 0.911 1089 F CB 1.519 40.508 39.000 -0.018 0.000 1.179 1089 F HN 0.208 nan 8.300 nan 0.000 0.443 1090 L N 3.775 125.083 121.223 0.141 0.000 2.349 1090 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 1090 L C -0.346 176.571 176.870 0.079 0.000 0.996 1090 L CA -0.741 54.148 54.840 0.082 0.000 0.825 1090 L CB 2.177 44.255 42.059 0.032 0.000 1.243 1090 L HN 0.596 nan 8.230 nan 0.000 0.412 1091 R N 3.884 124.421 120.500 0.062 0.000 2.407 1091 R HA 0.621 4.961 4.340 -0.000 0.000 0.303 1091 R C -1.159 175.157 176.300 0.028 0.000 0.981 1091 R CA -0.528 55.600 56.100 0.045 0.000 0.905 1091 R CB 1.621 31.941 30.300 0.034 0.000 1.099 1091 R HN 0.553 nan 8.270 nan 0.000 0.459 1092 I N 3.425 124.009 120.570 0.022 0.000 2.509 1092 I HA 0.646 4.816 4.170 -0.000 0.000 0.293 1092 I C -0.822 175.302 176.117 0.011 0.000 1.020 1092 I CA -0.202 61.108 61.300 0.017 0.000 1.088 1092 I CB 1.693 39.702 38.000 0.015 0.000 1.267 1092 I HN 0.876 nan 8.210 nan 0.000 0.430 1093 G N 4.294 113.102 108.800 0.014 0.000 2.921 1093 G HA2 0.723 4.683 3.960 -0.000 0.000 0.291 1093 G HA3 0.723 4.683 3.960 -0.000 0.000 0.291 1093 G C -1.334 173.576 174.900 0.016 0.000 1.370 1093 G CA -0.407 44.697 45.100 0.006 0.000 0.847 1093 G HN 0.638 nan 8.290 nan 0.000 0.532 1094 T N -1.923 112.637 114.554 0.009 0.000 2.886 1094 T HA 0.784 5.133 4.350 -0.000 0.000 0.292 1094 T C -0.177 174.540 174.700 0.028 0.000 1.012 1094 T CA -0.242 61.872 62.100 0.023 0.000 0.982 1094 T CB 1.670 70.544 68.868 0.009 0.000 1.018 1094 T HN 1.282 nan 8.240 nan 0.000 0.451 1095 T N -0.767 113.812 114.554 0.041 0.000 2.754 1095 T HA 0.825 5.175 4.350 -0.000 0.000 0.296 1095 T C 0.217 174.947 174.700 0.050 0.000 1.205 1095 T CA -0.714 61.418 62.100 0.054 0.000 1.009 1095 T CB 1.363 70.260 68.868 0.047 0.000 1.368 1095 T HN 1.013 nan 8.240 nan 0.000 0.509 1096 G N -0.558 108.279 108.800 0.061 0.000 2.437 1096 G HA2 0.672 4.632 3.960 -0.000 0.000 0.319 1096 G HA3 0.672 4.632 3.960 -0.000 0.000 0.319 1096 G C -0.353 174.543 174.900 -0.006 0.000 1.158 1096 G CA -0.504 44.617 45.100 0.034 0.000 0.899 1096 G HN 1.082 nan 8.290 nan 0.000 0.502 1097 A N 0.176 122.968 122.820 -0.046 0.000 2.299 1097 A HA 0.679 4.999 4.320 -0.000 0.000 0.332 1097 A C 0.724 178.238 177.584 -0.116 0.000 1.131 1097 A CA -0.666 51.304 52.037 -0.111 0.000 0.844 1097 A CB 0.981 19.887 19.000 -0.156 0.000 1.251 1097 A HN 1.192 nan 8.150 nan 0.000 0.486 1098 I N -2.850 117.617 120.570 -0.172 0.000 4.154 1098 I HA 0.272 4.442 4.170 -0.000 0.000 0.334 1098 I C -0.378 175.663 176.117 -0.126 0.000 1.371 1098 I CA -0.224 60.992 61.300 -0.140 0.000 1.110 1098 I CB 0.311 38.186 38.000 -0.208 0.000 1.085 1098 I HN 0.282 nan 8.210 nan 0.000 0.398 1099 Q N 2.045 121.730 119.800 -0.191 0.000 2.293 1099 Q HA 0.383 4.723 4.340 -0.000 0.000 0.261 1099 Q C -1.992 173.868 176.000 -0.234 0.000 0.960 1099 Q CA -1.956 53.721 55.803 -0.211 0.000 0.882 1099 Q CB 1.930 30.457 28.738 -0.353 0.000 1.275 1099 Q HN -0.020 nan 8.270 nan 0.000 0.445 1100 P HA -0.182 nan 4.420 nan 0.000 0.218 1100 P C 0.874 178.158 177.300 -0.028 0.000 1.148 1100 P CA 1.450 64.531 63.100 -0.033 0.000 0.822 1100 P CB 0.099 31.820 31.700 0.035 0.000 0.784 1101 H N -1.752 117.288 119.070 -0.049 0.000 2.547 1101 H HA 0.154 4.710 4.556 -0.000 0.000 0.266 1101 H C 0.449 175.738 175.328 -0.066 0.000 0.988 1101 H CA -0.030 56.000 56.048 -0.029 0.000 1.147 1101 H CB -0.628 29.135 29.762 0.000 0.000 1.365 1101 H HN 0.145 nan 8.280 nan 0.000 0.589 1102 I N 3.068 123.333 120.570 -0.508 0.000 2.312 1102 I HA 0.062 4.231 4.170 -0.000 0.000 0.291 1102 I C -0.226 175.799 176.117 -0.152 0.000 1.031 1102 I CA -0.450 60.584 61.300 -0.442 0.000 1.293 1102 I CB 0.724 38.362 38.000 -0.603 0.000 1.403 1102 I HN 0.050 nan 8.210 nan 0.000 0.484 1103 N N 5.169 123.855 118.700 -0.022 0.000 2.509 1103 N HA 0.263 5.003 4.740 -0.000 0.000 0.287 1103 N C -0.447 175.074 175.510 0.018 0.000 1.121 1103 N CA -0.554 52.503 53.050 0.012 0.000 0.977 1103 N CB 2.067 40.584 38.487 0.049 0.000 1.167 1103 N HN 0.198 nan 8.380 nan 0.000 0.476 1104 V N 1.396 121.322 119.914 0.019 0.000 2.493 1104 V HA 0.235 4.355 4.120 -0.000 0.000 0.292 1104 V C 1.476 177.608 176.094 0.063 0.000 1.016 1104 V CA 1.522 63.844 62.300 0.036 0.000 1.097 1104 V CB 0.086 31.926 31.823 0.029 0.000 0.947 1104 V HN 1.048 nan 8.190 nan 0.000 0.479 1105 G N 3.988 112.850 108.800 0.104 0.000 2.253 1105 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.209 1105 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.209 1105 G C -0.027 174.914 174.900 0.069 0.000 0.997 1105 G CA -0.066 45.129 45.100 0.159 0.000 0.640 1105 G HN 0.644 nan 8.290 nan 0.000 0.496 1106 D N 0.119 120.544 120.400 0.041 0.000 2.361 1106 D HA 0.509 5.149 4.640 -0.000 0.000 0.239 1106 D C 0.385 176.657 176.300 -0.047 0.000 1.200 1106 D CA 0.142 54.149 54.000 0.013 0.000 0.915 1106 D CB 1.689 42.577 40.800 0.146 0.000 1.170 1106 D HN 0.214 nan 8.370 nan 0.000 0.444 1107 V N 1.522 121.396 119.914 -0.067 0.000 2.495 1107 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 1107 V C -0.214 175.884 176.094 0.006 0.000 1.031 1107 V CA -0.730 61.516 62.300 -0.089 0.000 0.871 1107 V CB 1.469 33.180 31.823 -0.186 0.000 0.988 1107 V HN 0.266 nan 8.190 nan 0.000 0.432 1108 L N 5.453 126.685 121.223 0.015 0.000 2.305 1108 L HA 0.631 4.971 4.340 -0.000 0.000 0.284 1108 L C -0.635 176.242 176.870 0.012 0.000 1.013 1108 L CA -0.780 54.078 54.840 0.031 0.000 0.819 1108 L CB 1.788 43.855 42.059 0.013 0.000 1.227 1108 L HN 0.314 nan 8.230 nan 0.000 0.417 1109 V N 1.959 121.882 119.914 0.015 0.000 2.370 1109 V HA 0.276 4.396 4.120 -0.000 0.000 0.283 1109 V C 0.346 176.445 176.094 0.009 0.000 1.023 1109 V CA -0.387 61.914 62.300 0.003 0.000 0.857 1109 V CB 1.577 33.394 31.823 -0.010 0.000 0.985 1109 V HN 0.731 nan 8.190 nan 0.000 0.443 1110 T N 3.585 118.142 114.554 0.004 0.000 2.749 1110 T HA 0.190 4.540 4.350 -0.000 0.000 0.295 1110 T C 1.363 176.069 174.700 0.010 0.000 0.936 1110 T CA 0.215 62.317 62.100 0.003 0.000 1.060 1110 T CB 1.182 70.047 68.868 -0.005 0.000 0.904 1110 T HN 0.965 nan 8.240 nan 0.000 0.500 1111 T N 0.772 115.335 114.554 0.016 0.000 2.937 1111 T HA 0.454 4.804 4.350 -0.000 0.000 0.260 1111 T C 0.732 175.445 174.700 0.022 0.000 1.051 1111 T CA 0.281 62.398 62.100 0.028 0.000 1.141 1111 T CB 0.167 69.058 68.868 0.038 0.000 0.879 1111 T HN 0.742 nan 8.240 nan 0.000 0.459 1112 A N 0.075 122.900 122.820 0.007 0.000 2.608 1112 A HA 0.683 5.003 4.320 -0.000 0.000 0.292 1112 A C -0.998 176.574 177.584 -0.020 0.000 1.066 1112 A CA -0.864 51.173 52.037 -0.001 0.000 0.676 1112 A CB 1.365 20.363 19.000 -0.003 0.000 1.277 1112 A HN 0.226 nan 8.150 nan 0.000 0.413 1113 S N -0.191 115.494 115.700 -0.025 0.000 2.532 1113 S HA 0.593 5.062 4.470 -0.000 0.000 0.301 1113 S C -0.251 174.303 174.600 -0.077 0.000 1.083 1113 S CA -0.606 57.560 58.200 -0.056 0.000 1.025 1113 S CB 1.662 64.835 63.200 -0.045 0.000 1.056 1113 S HN 0.885 nan 8.310 nan 0.000 0.494 1114 V N 3.088 122.909 119.914 -0.156 0.000 2.529 1114 V HA 0.139 4.259 4.120 -0.000 0.000 0.292 1114 V C 0.637 176.637 176.094 -0.156 0.000 1.028 1114 V CA 0.116 62.282 62.300 -0.224 0.000 1.074 1114 V CB -0.233 31.262 31.823 -0.547 0.000 0.958 1114 V HN 0.704 nan 8.190 nan 0.000 0.481 1115 R N 5.261 125.715 120.500 -0.076 0.000 2.870 1115 R HA 0.356 4.696 4.340 -0.000 0.000 0.254 1115 R C 0.058 176.354 176.300 -0.007 0.000 1.392 1115 R CA -0.167 55.922 56.100 -0.017 0.000 1.322 1115 R CB 0.108 30.430 30.300 0.037 0.000 1.205 1115 R HN 0.681 nan 8.270 nan 0.000 0.597 1116 L N 1.163 122.367 121.223 -0.032 0.000 2.818 1116 L HA 0.123 4.463 4.340 -0.000 0.000 0.243 1116 L C 0.447 177.329 176.870 0.020 0.000 1.185 1116 L CA -0.266 54.577 54.840 0.004 0.000 0.988 1116 L CB -0.371 41.677 42.059 -0.017 0.000 1.292 1116 L HN 0.467 nan 8.230 nan 0.000 0.519 1117 D N -0.635 119.775 120.400 0.018 0.000 2.478 1117 D HA 0.206 4.846 4.640 -0.000 0.000 0.263 1117 D C 0.956 177.274 176.300 0.030 0.000 1.153 1117 D CA -0.239 53.772 54.000 0.019 0.000 1.038 1117 D CB 1.780 42.587 40.800 0.011 0.000 1.120 1117 D HN -0.067 nan 8.370 nan 0.000 0.564 1118 G N -1.222 107.586 108.800 0.013 0.000 2.656 1118 G HA2 0.188 4.148 3.960 -0.000 0.000 0.211 1118 G HA3 0.188 4.148 3.960 -0.000 0.000 0.211 1118 G C 1.319 176.206 174.900 -0.022 0.000 1.137 1118 G CA 0.569 45.679 45.100 0.016 0.000 0.802 1118 G HN 0.607 nan 8.290 nan 0.000 0.527 1119 A N 1.655 124.430 122.820 -0.075 0.000 1.968 1119 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 1119 A C 2.667 180.313 177.584 0.104 0.000 1.169 1119 A CA 2.122 54.069 52.037 -0.149 0.000 0.638 1119 A CB -0.638 18.314 19.000 -0.079 0.000 0.812 1119 A HN 0.658 nan 8.150 nan 0.000 0.446 1120 S N 0.428 116.217 115.700 0.149 0.000 2.402 1120 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 1120 S C 1.700 176.447 174.600 0.244 0.000 1.030 1120 S CA 1.558 59.895 58.200 0.227 0.000 1.003 1120 S CB -0.787 62.488 63.200 0.125 0.000 0.813 1120 S HN 0.455 nan 8.310 nan 0.000 0.477 1121 L N 0.659 121.995 121.223 0.188 0.000 2.456 1121 L HA 0.004 4.344 4.340 -0.000 0.000 0.224 1121 L C 2.377 179.322 176.870 0.125 0.000 1.148 1121 L CA 1.017 55.952 54.840 0.157 0.000 0.825 1121 L CB -0.656 41.493 42.059 0.150 0.000 0.937 1121 L HN 0.502 nan 8.230 nan 0.000 0.450 1122 H N -1.803 117.195 119.070 -0.120 0.000 2.551 1122 H HA 0.013 4.569 4.556 -0.000 0.000 0.266 1122 H C 1.359 176.316 175.328 -0.619 0.000 0.977 1122 H CA 0.672 56.498 56.048 -0.370 0.000 1.163 1122 H CB 0.444 29.924 29.762 -0.470 0.000 1.381 1122 H HN 0.356 nan 8.280 nan 0.000 0.581 1123 F N -0.363 119.608 119.950 0.035 0.000 2.667 1123 F HA 0.421 4.948 4.527 -0.000 0.000 0.288 1123 F C 0.870 176.586 175.800 -0.139 0.000 1.086 1123 F CA 0.040 58.004 58.000 -0.060 0.000 1.297 1123 F CB 1.035 39.988 39.000 -0.078 0.000 1.059 1123 F HN -0.035 nan 8.300 nan 0.000 0.624 1124 A N 0.166 123.010 122.820 0.040 0.000 2.604 1124 A HA 0.602 4.922 4.320 -0.000 0.000 0.295 1124 A C -2.790 174.814 177.584 0.032 0.000 1.067 1124 A CA -1.330 50.667 52.037 -0.067 0.000 0.683 1124 A CB 0.538 19.338 19.000 -0.334 0.000 1.281 1124 A HN -0.175 nan 8.150 nan 0.000 0.407 1125 P HA 0.171 nan 4.420 nan 0.000 0.272 1125 P C 0.836 178.211 177.300 0.125 0.000 1.240 1125 P CA -0.279 62.867 63.100 0.078 0.000 0.791 1125 P CB 0.476 32.218 31.700 0.070 0.000 0.978 1126 M N 1.239 120.902 119.600 0.104 0.000 2.202 1126 M HA -0.189 4.291 4.480 -0.000 0.000 0.262 1126 M C 1.769 178.143 176.300 0.124 0.000 1.063 1126 M CA 1.749 57.115 55.300 0.111 0.000 1.097 1126 M CB -1.195 31.457 32.600 0.087 0.000 1.382 1126 M HN 0.414 nan 8.290 nan 0.000 0.413 1127 E N -1.007 119.266 120.200 0.121 0.000 2.338 1127 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 1127 E C 0.345 177.017 176.600 0.121 0.000 1.007 1127 E CA 0.362 56.824 56.400 0.103 0.000 0.849 1127 E CB -0.971 28.780 29.700 0.084 0.000 0.774 1127 E HN 0.489 nan 8.360 nan 0.000 0.506 1128 F N 4.275 124.246 119.950 0.035 0.000 2.456 1128 F HA 0.223 4.750 4.527 -0.000 0.000 0.358 1128 F C -2.010 173.808 175.800 0.030 0.000 1.095 1128 F CA -2.754 55.266 58.000 0.033 0.000 1.216 1128 F CB 0.699 39.723 39.000 0.041 0.000 1.125 1128 F HN -0.168 nan 8.300 nan 0.000 0.549 1129 P HA 0.141 nan 4.420 nan 0.000 0.276 1129 P C -1.152 176.187 177.300 0.066 0.000 1.235 1129 P CA -0.354 62.674 63.100 -0.121 0.000 0.772 1129 P CB 1.179 32.733 31.700 -0.243 0.000 0.871 1130 A N 4.119 126.994 122.820 0.092 0.000 3.048 1130 A HA 0.231 4.551 4.320 -0.000 0.000 0.264 1130 A C 0.327 177.942 177.584 0.051 0.000 1.796 1130 A CA -0.282 51.813 52.037 0.098 0.000 1.445 1130 A CB -0.976 18.058 19.000 0.056 0.000 1.074 1130 A HN 0.470 nan 8.150 nan 0.000 0.621 1131 V N 1.522 121.470 119.914 0.056 0.000 2.539 1131 V HA 0.666 4.786 4.120 -0.000 0.000 0.292 1131 V C 0.667 176.792 176.094 0.052 0.000 1.045 1131 V CA -0.204 62.114 62.300 0.031 0.000 0.945 1131 V CB 1.396 33.215 31.823 -0.006 0.000 0.993 1131 V HN 0.857 nan 8.190 nan 0.000 0.464 1132 A N 4.232 127.080 122.820 0.046 0.000 2.351 1132 A HA 0.383 4.703 4.320 -0.000 0.000 0.257 1132 A C 0.059 177.689 177.584 0.077 0.000 1.087 1132 A CA -0.249 51.819 52.037 0.053 0.000 0.798 1132 A CB 0.164 19.187 19.000 0.038 0.000 1.033 1132 A HN 1.025 nan 8.150 nan 0.000 0.488 1133 D N 0.484 120.931 120.400 0.078 0.000 2.424 1133 D HA 0.086 4.726 4.640 -0.000 0.000 0.244 1133 D C 0.690 177.063 176.300 0.121 0.000 1.134 1133 D CA -0.016 54.045 54.000 0.102 0.000 0.881 1133 D CB 0.142 40.992 40.800 0.083 0.000 1.191 1133 D HN 0.388 nan 8.370 nan 0.000 0.445 1134 F N 4.161 124.119 119.950 0.014 0.000 2.095 1134 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 1134 F C 2.074 177.879 175.800 0.008 0.000 1.104 1134 F CA 1.828 59.833 58.000 0.008 0.000 1.232 1134 F CB -0.519 38.484 39.000 0.005 0.000 0.987 1134 F HN 0.519 nan 8.300 nan 0.000 0.475 1135 A N -0.501 122.291 122.820 -0.046 0.000 1.883 1135 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 1135 A C 2.389 179.880 177.584 -0.156 0.000 1.186 1135 A CA 1.949 53.904 52.037 -0.137 0.000 0.624 1135 A CB -1.669 17.325 19.000 -0.010 0.000 0.822 1135 A HN 0.568 nan 8.150 nan 0.000 0.444 1136 C N -1.118 118.136 119.300 -0.078 0.000 2.429 1136 C HA -0.066 4.394 4.460 -0.000 0.000 0.277 1136 C C 3.024 177.960 174.990 -0.090 0.000 1.262 1136 C CA 1.455 60.438 59.018 -0.059 0.000 1.733 1136 C CB -1.577 26.159 27.740 -0.007 0.000 2.010 1136 C HN 0.654 nan 8.230 nan 0.000 0.483 1137 T N 0.646 115.131 114.554 -0.114 0.000 2.746 1137 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 1137 T C 1.811 176.397 174.700 -0.190 0.000 1.039 1137 T CA 2.130 64.159 62.100 -0.119 0.000 1.142 1137 T CB -0.487 68.336 68.868 -0.075 0.000 0.866 1137 T HN 0.593 nan 8.240 nan 0.000 0.444 1138 T N 1.975 116.323 114.554 -0.344 0.000 2.737 1138 T HA 0.010 4.360 4.350 -0.000 0.000 0.265 1138 T C 2.429 177.013 174.700 -0.194 0.000 1.038 1138 T CA 1.131 63.021 62.100 -0.351 0.000 1.144 1138 T CB -0.529 67.996 68.868 -0.573 0.000 0.866 1138 T HN 0.428 nan 8.240 nan 0.000 0.434 1139 A N 1.061 123.785 122.820 -0.161 0.000 1.933 1139 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 1139 A C 2.287 179.825 177.584 -0.077 0.000 1.175 1139 A CA 1.120 53.097 52.037 -0.100 0.000 0.628 1139 A CB -0.779 18.174 19.000 -0.079 0.000 0.814 1139 A HN 0.467 nan 8.150 nan 0.000 0.444 1140 L N -0.786 120.392 121.223 -0.075 0.000 2.056 1140 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 1140 L C 2.522 179.357 176.870 -0.058 0.000 1.078 1140 L CA 0.982 55.789 54.840 -0.055 0.000 0.749 1140 L CB -0.544 41.489 42.059 -0.044 0.000 0.901 1140 L HN 0.233 nan 8.230 nan 0.000 0.433 1141 V N -0.123 119.748 119.914 -0.071 0.000 2.343 1141 V HA -0.276 3.843 4.120 -0.000 0.000 0.247 1141 V C 2.583 178.639 176.094 -0.063 0.000 1.051 1141 V CA 1.924 64.184 62.300 -0.066 0.000 1.036 1141 V CB -0.515 31.266 31.823 -0.070 0.000 0.654 1141 V HN 0.524 nan 8.190 nan 0.000 0.451 1142 E N 0.638 120.798 120.200 -0.068 0.000 2.051 1142 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 1142 E C 2.202 178.774 176.600 -0.046 0.000 0.991 1142 E CA 1.713 58.079 56.400 -0.056 0.000 0.799 1142 E CB -0.122 29.543 29.700 -0.059 0.000 0.748 1142 E HN 0.529 nan 8.360 nan 0.000 0.449 1143 A N 1.110 123.903 122.820 -0.046 0.000 1.968 1143 A HA 0.047 4.367 4.320 -0.000 0.000 0.217 1143 A C 2.374 179.936 177.584 -0.037 0.000 1.169 1143 A CA 1.598 53.613 52.037 -0.036 0.000 0.638 1143 A CB -0.507 18.473 19.000 -0.032 0.000 0.812 1143 A HN 0.383 nan 8.150 nan 0.000 0.446 1144 A N 0.066 122.858 122.820 -0.047 0.000 1.898 1144 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 1144 A C 2.067 179.616 177.584 -0.057 0.000 1.181 1144 A CA 2.238 54.239 52.037 -0.059 0.000 0.620 1144 A CB -0.383 18.573 19.000 -0.072 0.000 0.819 1144 A HN 0.417 nan 8.150 nan 0.000 0.442 1145 K N 0.365 120.733 120.400 -0.052 0.000 2.097 1145 K HA -0.036 4.284 4.320 -0.000 0.000 0.206 1145 K C 2.111 178.689 176.600 -0.036 0.000 1.049 1145 K CA 1.737 57.996 56.287 -0.046 0.000 0.933 1145 K CB -0.551 31.923 32.500 -0.043 0.000 0.717 1145 K HN 0.321 nan 8.250 nan 0.000 0.442 1146 S N 0.505 116.186 115.700 -0.032 0.000 2.402 1146 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 1146 S C 1.323 175.912 174.600 -0.019 0.000 1.030 1146 S CA 1.436 59.622 58.200 -0.024 0.000 1.003 1146 S CB -0.373 62.814 63.200 -0.023 0.000 0.813 1146 S HN 0.561 nan 8.310 nan 0.000 0.477 1147 I N -2.044 118.513 120.570 -0.021 0.000 3.941 1147 I HA 0.401 4.571 4.170 -0.000 0.000 0.335 1147 I C 0.995 177.102 176.117 -0.017 0.000 1.402 1147 I CA 0.553 61.846 61.300 -0.013 0.000 1.112 1147 I CB -0.920 37.079 38.000 -0.001 0.000 1.043 1147 I HN 0.308 nan 8.210 nan 0.000 0.395 1148 G N 1.911 110.695 108.800 -0.027 0.000 2.147 1148 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.244 1148 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.244 1148 G C 0.484 175.358 174.900 -0.043 0.000 1.005 1148 G CA 0.224 45.306 45.100 -0.030 0.000 0.713 1148 G HN 1.066 nan 8.290 nan 0.000 0.515 1149 A N -0.123 122.659 122.820 -0.063 0.000 2.407 1149 A HA 0.664 4.984 4.320 -0.000 0.000 0.248 1149 A C 0.840 178.363 177.584 -0.103 0.000 1.082 1149 A CA 0.949 52.925 52.037 -0.102 0.000 0.785 1149 A CB 0.409 19.317 19.000 -0.153 0.000 1.020 1149 A HN 0.808 nan 8.150 nan 0.000 0.489 1150 T N 2.800 117.289 114.554 -0.107 0.000 2.737 1150 T HA 0.437 4.787 4.350 -0.000 0.000 0.296 1150 T C 0.033 174.633 174.700 -0.167 0.000 0.922 1150 T CA 0.370 62.396 62.100 -0.123 0.000 1.079 1150 T CB 0.197 69.018 68.868 -0.078 0.000 0.892 1150 T HN 0.622 nan 8.240 nan 0.000 0.514 1151 T N 4.683 119.100 114.554 -0.228 0.000 2.807 1151 T HA 0.386 4.736 4.350 -0.000 0.000 0.279 1151 T C -0.511 173.992 174.700 -0.328 0.000 0.993 1151 T CA -0.757 61.226 62.100 -0.194 0.000 0.970 1151 T CB 0.776 69.572 68.868 -0.119 0.000 0.950 1151 T HN 0.532 nan 8.240 nan 0.000 0.441 1152 H N 1.099 120.159 119.070 -0.017 0.000 2.524 1152 H HA 0.596 5.152 4.556 -0.000 0.000 0.353 1152 H C -0.927 174.400 175.328 -0.002 0.000 1.136 1152 H CA -0.609 55.444 56.048 0.007 0.000 1.193 1152 H CB 1.983 31.754 29.762 0.015 0.000 1.558 1152 H HN 0.272 nan 8.280 nan 0.000 0.515 1153 V N 2.115 122.099 119.914 0.116 0.000 2.483 1153 V HA 0.672 4.792 4.120 -0.000 0.000 0.297 1153 V C 0.437 176.570 176.094 0.064 0.000 1.027 1153 V CA -0.343 61.994 62.300 0.063 0.000 0.855 1153 V CB 1.351 33.194 31.823 0.033 0.000 0.995 1153 V HN 1.092 nan 8.190 nan 0.000 0.424 1154 G N 2.996 111.823 108.800 0.044 0.000 2.393 1154 G HA2 0.509 4.469 3.960 -0.000 0.000 0.264 1154 G HA3 0.509 4.469 3.960 -0.000 0.000 0.264 1154 G C -0.917 173.988 174.900 0.009 0.000 1.221 1154 G CA 0.147 45.267 45.100 0.033 0.000 0.912 1154 G HN 1.187 nan 8.290 nan 0.000 0.483 1155 V N -1.258 118.655 119.914 -0.003 0.000 2.509 1155 V HA 0.817 4.937 4.120 -0.000 0.000 0.284 1155 V C -0.107 175.951 176.094 -0.061 0.000 1.047 1155 V CA -0.258 62.026 62.300 -0.027 0.000 0.952 1155 V CB 1.055 32.864 31.823 -0.023 0.000 0.988 1155 V HN 0.764 nan 8.190 nan 0.000 0.469 1156 T N 4.054 118.562 114.554 -0.076 0.000 2.829 1156 T HA 0.745 5.095 4.350 -0.000 0.000 0.280 1156 T C 0.079 174.692 174.700 -0.145 0.000 0.999 1156 T CA 0.063 62.103 62.100 -0.100 0.000 0.983 1156 T CB 1.540 70.372 68.868 -0.059 0.000 0.968 1156 T HN 1.314 nan 8.240 nan 0.000 0.446 1157 A N 2.346 125.054 122.820 -0.187 0.000 2.320 1157 A HA 0.664 4.984 4.320 -0.000 0.000 0.287 1157 A C 0.245 177.795 177.584 -0.057 0.000 1.181 1157 A CA -0.430 51.471 52.037 -0.226 0.000 0.831 1157 A CB 0.482 19.290 19.000 -0.320 0.000 1.102 1157 A HN 0.631 nan 8.150 nan 0.000 0.513 1158 S N 1.435 117.081 115.700 -0.091 0.000 2.659 1158 S HA 0.665 5.135 4.470 -0.000 0.000 0.312 1158 S C -0.434 174.150 174.600 -0.027 0.000 1.114 1158 S CA -0.326 57.855 58.200 -0.031 0.000 1.063 1158 S CB 0.912 64.092 63.200 -0.034 0.000 0.996 1158 S HN 1.017 nan 8.310 nan 0.000 0.478 1159 S N 2.322 118.021 115.700 -0.001 0.000 2.667 1159 S HA 0.482 4.952 4.470 -0.000 0.000 0.292 1159 S C -0.212 174.398 174.600 0.017 0.000 1.126 1159 S CA -0.579 57.623 58.200 0.003 0.000 0.881 1159 S CB 1.362 64.558 63.200 -0.008 0.000 1.132 1159 S HN 0.706 nan 8.310 nan 0.000 0.492 1160 D N 1.153 121.566 120.400 0.022 0.000 2.348 1160 D HA 0.125 4.765 4.640 -0.000 0.000 0.211 1160 D C 0.435 176.763 176.300 0.047 0.000 0.998 1160 D CA 0.728 54.744 54.000 0.027 0.000 0.873 1160 D CB 0.232 41.044 40.800 0.021 0.000 0.925 1160 D HN 0.640 nan 8.370 nan 0.000 0.524 1161 T N -2.294 112.294 114.554 0.057 0.000 2.829 1161 T HA 0.241 4.591 4.350 -0.000 0.000 0.280 1161 T C 0.587 175.373 174.700 0.143 0.000 0.999 1161 T CA -0.839 61.319 62.100 0.096 0.000 0.983 1161 T CB 1.691 70.603 68.868 0.073 0.000 0.968 1161 T HN -0.240 nan 8.240 nan 0.000 0.446 1162 F N 1.345 121.306 119.950 0.019 0.000 2.234 1162 F HA 0.178 4.705 4.527 -0.000 0.000 0.296 1162 F C 0.829 176.534 175.800 -0.158 0.000 1.089 1162 F CA 0.349 58.325 58.000 -0.040 0.000 1.343 1162 F CB -0.447 38.581 39.000 0.047 0.000 1.040 1162 F HN 0.720 nan 8.300 nan 0.000 0.498 1163 Y N 0.040 120.268 120.300 -0.120 0.000 2.435 1163 Y HA 0.225 4.775 4.550 -0.000 0.000 0.251 1163 Y C -0.775 175.034 175.900 -0.151 0.000 1.077 1163 Y CA -0.021 57.943 58.100 -0.227 0.000 1.243 1163 Y CB -1.836 36.522 38.460 -0.170 0.000 1.107 1163 Y HN -0.123 nan 8.280 nan 0.000 0.496 1185 E N 1.808 121.965 120.200 -0.072 0.000 2.357 1185 E HA -0.031 4.319 4.350 -0.000 0.000 0.194 1185 E C 0.651 177.199 176.600 -0.087 0.000 1.177 1185 E CA 0.359 56.740 56.400 -0.031 0.000 0.998 1185 E CB -0.124 29.570 29.700 -0.010 0.000 1.106 1185 E HN 0.515 nan 8.360 nan 0.000 0.470 1186 E N -0.180 119.875 120.200 -0.242 0.000 2.072 1186 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 1186 E C 1.758 178.233 176.600 -0.208 0.000 0.982 1186 E CA 0.728 56.930 56.400 -0.330 0.000 0.803 1186 E CB -0.283 29.052 29.700 -0.608 0.000 0.755 1186 E HN 0.526 nan 8.360 nan 0.000 0.453 1187 W N 1.826 123.146 121.300 0.033 0.000 2.358 1187 W HA -0.161 4.499 4.660 -0.000 0.000 0.303 1187 W C 2.619 179.115 176.519 -0.039 0.000 1.208 1187 W CA 0.682 58.029 57.345 0.003 0.000 1.274 1187 W CB -0.384 29.085 29.460 0.014 0.000 1.138 1187 W HN 0.176 nan 8.180 nan 0.000 0.515 1188 Q N 1.020 120.909 119.800 0.148 0.000 2.061 1188 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 1188 Q C 2.371 178.402 176.000 0.051 0.000 0.984 1188 Q CA 2.255 58.093 55.803 0.059 0.000 0.846 1188 Q CB -0.489 28.267 28.738 0.030 0.000 0.902 1188 Q HN 0.225 nan 8.270 nan 0.000 0.421 1189 A N 0.270 123.109 122.820 0.033 0.000 2.019 1189 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 1189 A C 1.841 179.449 177.584 0.039 0.000 1.164 1189 A CA 1.396 53.445 52.037 0.020 0.000 0.644 1189 A CB -0.365 18.628 19.000 -0.011 0.000 0.805 1189 A HN 0.509 nan 8.150 nan 0.000 0.449 1190 M N -1.606 118.039 119.600 0.075 0.000 2.495 1190 M HA 0.187 4.667 4.480 -0.000 0.000 0.237 1190 M C 1.271 177.630 176.300 0.098 0.000 1.131 1190 M CA 0.738 56.100 55.300 0.103 0.000 1.032 1190 M CB 0.404 33.114 32.600 0.182 0.000 1.513 1190 M HN 0.610 nan 8.290 nan 0.000 0.488 1191 G N 0.730 109.578 108.800 0.081 0.000 2.141 1191 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.242 1191 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.242 1191 G C 0.053 174.977 174.900 0.041 0.000 0.982 1191 G CA -0.284 44.854 45.100 0.063 0.000 0.662 1191 G HN 0.289 nan 8.290 nan 0.000 0.527 1192 V N 1.900 121.839 119.914 0.042 0.000 2.599 1192 V HA 0.151 4.271 4.120 -0.000 0.000 0.300 1192 V C 1.920 177.953 176.094 -0.102 0.000 1.034 1192 V CA 1.148 63.429 62.300 -0.031 0.000 1.115 1192 V CB 1.147 32.947 31.823 -0.038 0.000 0.934 1192 V HN 0.418 nan 8.190 nan 0.000 0.485 1193 M N 3.340 122.868 119.600 -0.119 0.000 2.160 1193 M HA 0.051 4.531 4.480 -0.000 0.000 0.264 1193 M C 0.741 176.914 176.300 -0.210 0.000 1.073 1193 M CA 1.300 56.508 55.300 -0.153 0.000 1.142 1193 M CB -0.036 32.499 32.600 -0.109 0.000 1.358 1193 M HN 0.957 nan 8.290 nan 0.000 0.422 1194 N N -1.849 116.712 118.700 -0.232 0.000 3.020 1194 N HA 0.195 4.935 4.740 -0.000 0.000 0.248 1194 N C -1.966 173.392 175.510 -0.254 0.000 1.480 1194 N CA -0.659 52.253 53.050 -0.231 0.000 0.874 1194 N CB 1.188 39.615 38.487 -0.100 0.000 1.433 1194 N HN -0.096 nan 8.380 nan 0.000 0.530 1195 Y N -0.367 119.915 120.300 -0.031 0.000 2.393 1195 Y HA 0.495 5.045 4.550 -0.000 0.000 0.341 1195 Y C 0.229 176.126 175.900 -0.005 0.000 0.988 1195 Y CA -0.341 57.739 58.100 -0.032 0.000 1.078 1195 Y CB 1.611 40.062 38.460 -0.016 0.000 1.203 1195 Y HN 0.792 nan 8.280 nan 0.000 0.453 1196 E N -0.014 120.279 120.200 0.156 0.000 2.310 1196 E HA 0.524 4.874 4.350 -0.000 0.000 0.243 1196 E C -0.861 175.775 176.600 0.061 0.000 1.027 1196 E CA -0.702 55.756 56.400 0.096 0.000 0.887 1196 E CB 1.096 30.825 29.700 0.048 0.000 1.828 1196 E HN 0.430 nan 8.360 nan 0.000 0.456 1197 M N -0.737 118.878 119.600 0.025 0.000 2.279 1197 M HA 0.320 4.800 4.480 -0.000 0.000 0.306 1197 M C 0.218 176.515 176.300 -0.004 0.000 0.965 1197 M CA 0.313 55.620 55.300 0.012 0.000 1.038 1197 M CB 0.661 33.263 32.600 0.003 0.000 1.636 1197 M HN 0.504 nan 8.290 nan 0.000 0.574 1198 E N -0.462 119.733 120.200 -0.009 0.000 2.391 1198 E HA 0.049 4.398 4.350 -0.000 0.000 0.206 1198 E C 1.898 178.484 176.600 -0.024 0.000 0.851 1198 E CA 0.784 57.174 56.400 -0.017 0.000 1.059 1198 E CB 0.304 29.994 29.700 -0.017 0.000 1.065 1198 E HN 0.310 nan 8.360 nan 0.000 0.512 1199 S N 1.041 116.729 115.700 -0.019 0.000 2.383 1199 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 1199 S C 2.225 176.808 174.600 -0.027 0.000 1.030 1199 S CA 1.097 59.283 58.200 -0.023 0.000 1.002 1199 S CB -0.369 62.821 63.200 -0.016 0.000 0.829 1199 S HN 0.233 nan 8.310 nan 0.000 0.467 1200 A N 2.002 124.809 122.820 -0.022 0.000 1.865 1200 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 1200 A C 2.504 180.080 177.584 -0.014 0.000 1.191 1200 A CA 2.366 54.396 52.037 -0.012 0.000 0.623 1200 A CB -1.849 17.146 19.000 -0.008 0.000 0.826 1200 A HN 0.606 nan 8.150 nan 0.000 0.444 1201 T N 0.454 114.994 114.554 -0.023 0.000 2.652 1201 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 1201 T C 1.880 176.489 174.700 -0.152 0.000 1.039 1201 T CA 1.298 63.369 62.100 -0.048 0.000 1.153 1201 T CB -0.424 68.427 68.868 -0.028 0.000 0.863 1201 T HN 0.325 nan 8.240 nan 0.000 0.428 1202 L N 0.872 122.015 121.223 -0.134 0.000 1.989 1202 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 1202 L C 2.346 179.118 176.870 -0.163 0.000 1.071 1202 L CA 1.895 56.627 54.840 -0.180 0.000 0.749 1202 L CB -0.771 41.219 42.059 -0.115 0.000 0.890 1202 L HN 0.339 nan 8.230 nan 0.000 0.431 1203 L N -0.743 120.431 121.223 -0.082 0.000 2.056 1203 L HA -0.198 4.142 4.340 -0.000 0.000 0.207 1203 L C 2.514 179.372 176.870 -0.019 0.000 1.078 1203 L CA 1.678 56.498 54.840 -0.033 0.000 0.749 1203 L CB -1.008 41.053 42.059 0.004 0.000 0.901 1203 L HN 0.279 nan 8.230 nan 0.000 0.433 1204 T N 0.675 115.217 114.554 -0.019 0.000 2.708 1204 T HA -0.236 4.113 4.350 -0.000 0.000 0.266 1204 T C 1.847 176.453 174.700 -0.156 0.000 1.037 1204 T CA 1.969 64.079 62.100 0.015 0.000 1.146 1204 T CB -0.297 68.608 68.868 0.062 0.000 0.865 1204 T HN 0.451 nan 8.240 nan 0.000 0.435 1205 M N 0.234 119.602 119.600 -0.388 0.000 2.296 1205 M HA -0.006 4.474 4.480 -0.000 0.000 0.265 1205 M C 2.119 178.148 176.300 -0.452 0.000 1.064 1205 M CA 1.473 56.303 55.300 -0.783 0.000 1.109 1205 M CB -0.960 30.741 32.600 -1.498 0.000 1.396 1205 M HN 0.191 nan 8.290 nan 0.000 0.430 1206 C N 1.151 120.280 119.300 -0.284 0.000 2.522 1206 C HA 0.261 4.721 4.460 -0.000 0.000 0.280 1206 C C 3.252 178.221 174.990 -0.034 0.000 1.303 1206 C CA 0.793 59.722 59.018 -0.148 0.000 1.709 1206 C CB -0.986 26.691 27.740 -0.106 0.000 2.071 1206 C HN 0.754 nan 8.230 nan 0.000 0.492 1207 A N 1.194 124.029 122.820 0.025 0.000 2.019 1207 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 1207 A C 2.136 179.816 177.584 0.161 0.000 1.164 1207 A CA 2.150 54.276 52.037 0.147 0.000 0.644 1207 A CB -0.593 18.565 19.000 0.264 0.000 0.805 1207 A HN 0.713 nan 8.150 nan 0.000 0.449 1208 S N -2.026 113.648 115.700 -0.044 0.000 2.556 1208 S HA 0.169 4.639 4.470 -0.000 0.000 0.216 1208 S C 0.968 175.514 174.600 -0.091 0.000 0.970 1208 S CA 0.286 58.351 58.200 -0.224 0.000 0.912 1208 S CB 0.107 62.966 63.200 -0.568 0.000 0.790 1208 S HN 0.631 nan 8.310 nan 0.000 0.504 1209 Q N 0.252 120.028 119.800 -0.040 0.000 2.086 1209 Q HA 0.337 4.677 4.340 -0.000 0.000 0.220 1209 Q C 0.532 176.546 176.000 0.022 0.000 0.792 1209 Q CA 0.066 55.864 55.803 -0.008 0.000 1.062 1209 Q CB 1.148 29.873 28.738 -0.021 0.000 1.198 1209 Q HN 0.640 nan 8.270 nan 0.000 0.466 1210 G N 1.554 110.377 108.800 0.039 0.000 2.198 1210 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.257 1210 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.257 1210 G C -0.238 174.702 174.900 0.066 0.000 1.042 1210 G CA 0.188 45.321 45.100 0.055 0.000 0.791 1210 G HN 0.236 nan 8.290 nan 0.000 0.502 1211 L N -0.786 120.481 121.223 0.073 0.000 2.342 1211 L HA 0.684 5.024 4.340 -0.000 0.000 0.271 1211 L C 0.818 177.760 176.870 0.121 0.000 1.008 1211 L CA -1.224 53.690 54.840 0.122 0.000 0.818 1211 L CB 1.615 43.775 42.059 0.168 0.000 1.296 1211 L HN 0.065 nan 8.230 nan 0.000 0.427 1212 R N 1.547 122.132 120.500 0.142 0.000 2.349 1212 R HA 0.802 5.142 4.340 -0.000 0.000 0.299 1212 R C -0.726 175.669 176.300 0.158 0.000 1.027 1212 R CA -0.536 55.634 56.100 0.117 0.000 0.958 1212 R CB 1.634 31.982 30.300 0.080 0.000 1.047 1212 R HN 0.714 nan 8.270 nan 0.000 0.468 1213 A N 1.243 124.131 122.820 0.112 0.000 2.515 1213 A HA 0.796 5.116 4.320 -0.000 0.000 0.298 1213 A C -0.798 176.826 177.584 0.066 0.000 1.059 1213 A CA -0.648 51.456 52.037 0.111 0.000 0.698 1213 A CB 2.229 21.270 19.000 0.069 0.000 1.289 1213 A HN 0.762 nan 8.150 nan 0.000 0.404 1214 G N -0.339 108.497 108.800 0.060 0.000 2.574 1214 G HA2 0.711 4.671 3.960 -0.000 0.000 0.299 1214 G HA3 0.711 4.671 3.960 -0.000 0.000 0.299 1214 G C -1.182 173.734 174.900 0.028 0.000 1.298 1214 G CA -0.527 44.591 45.100 0.030 0.000 0.952 1214 G HN 1.289 nan 8.290 nan 0.000 0.477 1215 M N 1.608 121.217 119.600 0.014 0.000 2.277 1215 M HA 0.697 5.177 4.480 -0.000 0.000 0.282 1215 M C -1.956 174.348 176.300 0.006 0.000 1.074 1215 M CA -0.697 54.610 55.300 0.012 0.000 0.954 1215 M CB 2.067 34.672 32.600 0.007 0.000 1.672 1215 M HN 0.744 nan 8.290 nan 0.000 0.471 1216 V N 3.966 123.886 119.914 0.009 0.000 2.925 1216 V HA 1.051 5.171 4.120 -0.000 0.000 0.311 1216 V C -1.625 174.480 176.094 0.017 0.000 1.104 1216 V CA 0.139 62.444 62.300 0.008 0.000 0.954 1216 V CB 2.042 33.868 31.823 0.004 0.000 1.022 1216 V HN 1.226 nan 8.190 nan 0.000 0.427 1217 A N 3.587 126.420 122.820 0.021 0.000 2.549 1217 A HA 0.906 5.226 4.320 -0.000 0.000 0.297 1217 A C -0.251 177.369 177.584 0.061 0.000 1.061 1217 A CA -0.135 51.925 52.037 0.038 0.000 0.690 1217 A CB 1.859 20.875 19.000 0.026 0.000 1.287 1217 A HN 1.563 nan 8.150 nan 0.000 0.402 1218 G N 0.070 108.942 108.800 0.120 0.000 2.348 1218 G HA2 0.523 4.482 3.960 -0.000 0.000 0.312 1218 G HA3 0.523 4.482 3.960 -0.000 0.000 0.312 1218 G C -0.497 174.481 174.900 0.128 0.000 1.126 1218 G CA -0.353 44.880 45.100 0.222 0.000 0.865 1218 G HN 0.920 nan 8.290 nan 0.000 0.474 1219 V N 3.905 123.884 119.914 0.108 0.000 2.427 1219 V HA 0.126 4.246 4.120 -0.000 0.000 0.268 1219 V C 0.999 177.134 176.094 0.068 0.000 1.046 1219 V CA 0.060 62.397 62.300 0.060 0.000 0.970 1219 V CB 0.908 32.746 31.823 0.025 0.000 1.001 1219 V HN 0.745 nan 8.190 nan 0.000 0.476 1220 I N 4.273 124.871 120.570 0.047 0.000 3.854 1220 I HA 0.231 4.401 4.170 -0.000 0.000 0.312 1220 I C 0.321 176.455 176.117 0.029 0.000 1.273 1220 I CA 0.809 62.131 61.300 0.037 0.000 1.298 1220 I CB 1.273 39.291 38.000 0.030 0.000 1.071 1220 I HN 0.470 nan 8.210 nan 0.000 0.428 1221 V N 0.395 120.324 119.914 0.025 0.000 3.147 1221 V HA 0.489 4.609 4.120 -0.000 0.000 0.299 1221 V C -1.904 174.192 176.094 0.003 0.000 1.302 1221 V CA -0.580 61.730 62.300 0.017 0.000 1.015 1221 V CB 2.625 34.462 31.823 0.024 0.000 1.086 1221 V HN 0.203 nan 8.190 nan 0.000 0.437 1222 N N 3.521 122.218 118.700 -0.005 0.000 2.478 1222 N HA 0.439 5.179 4.740 -0.000 0.000 0.291 1222 N C 0.420 175.923 175.510 -0.012 0.000 1.090 1222 N CA -0.563 52.475 53.050 -0.021 0.000 0.911 1222 N CB 2.250 40.712 38.487 -0.043 0.000 1.546 1222 N HN 0.669 nan 8.380 nan 0.000 0.500 1223 R N 0.580 121.075 120.500 -0.007 0.000 2.152 1223 R HA 0.006 4.346 4.340 -0.000 0.000 0.232 1223 R C -0.017 176.281 176.300 -0.004 0.000 1.117 1223 R CA 1.189 57.289 56.100 -0.001 0.000 0.981 1223 R CB 0.019 30.324 30.300 0.008 0.000 0.870 1223 R HN 0.502 nan 8.270 nan 0.000 0.451 1224 T N 1.697 116.243 114.554 -0.013 0.000 3.465 1224 T HA 0.149 4.499 4.350 -0.000 0.000 0.323 1224 T C -0.008 174.683 174.700 -0.015 0.000 1.774 1224 T CA -0.415 61.678 62.100 -0.012 0.000 1.348 1224 T CB 0.226 69.084 68.868 -0.017 0.000 1.147 1224 T HN 0.294 nan 8.240 nan 0.000 0.778 1238 E N 0.117 119.936 120.200 -0.634 0.000 2.603 1238 E HA 0.424 4.774 4.350 -0.000 0.000 0.218 1238 E C 1.458 177.806 176.600 -0.420 0.000 0.878 1238 E CA 0.514 56.569 56.400 -0.575 0.000 1.348 1238 E CB -0.074 29.498 29.700 -0.214 0.000 1.318 1238 E HN 0.148 nan 8.360 nan 0.000 0.673 1239 S N 0.758 116.258 115.700 -0.334 0.000 2.419 1239 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 1239 S C 1.487 176.035 174.600 -0.087 0.000 1.016 1239 S CA 1.443 59.545 58.200 -0.163 0.000 0.974 1239 S CB -0.570 62.564 63.200 -0.110 0.000 0.786 1239 S HN 0.700 nan 8.310 nan 0.000 0.492 1240 H N 1.631 120.691 119.070 -0.017 0.000 2.319 1240 H HA 0.116 4.672 4.556 -0.000 0.000 0.299 1240 H C 2.081 177.399 175.328 -0.017 0.000 1.092 1240 H CA 1.304 57.343 56.048 -0.016 0.000 1.302 1240 H CB -1.215 28.540 29.762 -0.011 0.000 1.373 1240 H HN 0.298 nan 8.280 nan 0.000 0.497 1241 A N 1.240 124.397 122.820 0.562 0.000 1.933 1241 A HA -0.072 4.247 4.320 -0.000 0.000 0.218 1241 A C 2.720 180.363 177.584 0.098 0.000 1.175 1241 A CA 1.710 53.909 52.037 0.269 0.000 0.628 1241 A CB -0.965 18.185 19.000 0.249 0.000 0.814 1241 A HN 0.322 nan 8.150 nan 0.000 0.444 1242 V N 0.489 120.433 119.914 0.050 0.000 2.295 1242 V HA -0.316 3.804 4.120 -0.000 0.000 0.246 1242 V C 2.470 178.566 176.094 0.003 0.000 1.049 1242 V CA 2.500 64.802 62.300 0.003 0.000 1.024 1242 V CB -0.720 31.082 31.823 -0.034 0.000 0.648 1242 V HN 0.658 nan 8.190 nan 0.000 0.447 1243 K N 0.083 120.493 120.400 0.016 0.000 2.057 1243 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 1243 K C 2.022 178.628 176.600 0.009 0.000 1.049 1243 K CA 1.662 57.955 56.287 0.009 0.000 0.931 1243 K CB -0.393 32.118 32.500 0.018 0.000 0.714 1243 K HN 0.358 nan 8.250 nan 0.000 0.440 1244 I N 0.883 121.467 120.570 0.023 0.000 2.179 1244 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 1244 I C 2.403 178.519 176.117 -0.002 0.000 1.088 1244 I CA 0.952 62.256 61.300 0.006 0.000 1.357 1244 I CB -0.308 37.694 38.000 0.004 0.000 1.051 1244 I HN -0.003 nan 8.210 nan 0.000 0.409 1245 V N 0.531 120.448 119.914 0.004 0.000 2.392 1245 V HA -0.224 3.896 4.120 -0.000 0.000 0.249 1245 V C 2.355 178.443 176.094 -0.010 0.000 1.059 1245 V CA 1.746 64.045 62.300 -0.002 0.000 1.051 1245 V CB 0.063 31.889 31.823 0.003 0.000 0.658 1245 V HN 0.228 nan 8.190 nan 0.000 0.455 1246 V N -0.353 119.554 119.914 -0.012 0.000 2.323 1246 V HA -0.129 3.991 4.120 -0.000 0.000 0.244 1246 V C 2.582 178.667 176.094 -0.016 0.000 1.041 1246 V CA 1.893 64.184 62.300 -0.016 0.000 1.025 1246 V CB -0.682 31.130 31.823 -0.019 0.000 0.656 1246 V HN 0.515 nan 8.190 nan 0.000 0.451 1247 E N 0.429 120.620 120.200 -0.015 0.000 2.150 1247 E HA -0.112 4.238 4.350 -0.000 0.000 0.193 1247 E C 2.309 178.896 176.600 -0.022 0.000 0.985 1247 E CA 1.357 57.747 56.400 -0.017 0.000 0.814 1247 E CB -0.521 29.169 29.700 -0.015 0.000 0.752 1247 E HN 0.562 nan 8.360 nan 0.000 0.466 1248 A N 1.577 124.383 122.820 -0.023 0.000 1.877 1248 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 1248 A C 2.461 180.027 177.584 -0.029 0.000 1.186 1248 A CA 2.114 54.133 52.037 -0.030 0.000 0.620 1248 A CB -0.742 18.241 19.000 -0.029 0.000 0.822 1248 A HN 0.267 nan 8.150 nan 0.000 0.443 1249 A N -0.358 122.447 122.820 -0.025 0.000 1.927 1249 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 1249 A C 2.268 179.836 177.584 -0.027 0.000 1.185 1249 A CA 2.018 54.039 52.037 -0.027 0.000 0.639 1249 A CB -0.598 18.387 19.000 -0.025 0.000 0.820 1249 A HN 0.555 nan 8.150 nan 0.000 0.451 1250 R N -0.581 119.905 120.500 -0.023 0.000 2.091 1250 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 1250 R C 2.137 178.424 176.300 -0.022 0.000 1.136 1250 R CA 1.569 57.657 56.100 -0.021 0.000 0.959 1250 R CB -0.193 30.097 30.300 -0.018 0.000 0.856 1250 R HN 0.475 nan 8.270 nan 0.000 0.437 1251 R N 0.248 120.733 120.500 -0.026 0.000 2.237 1251 R HA -0.069 4.271 4.340 -0.000 0.000 0.219 1251 R C 1.830 178.113 176.300 -0.028 0.000 1.080 1251 R CA 0.756 56.839 56.100 -0.028 0.000 0.995 1251 R CB -0.248 30.031 30.300 -0.036 0.000 0.875 1251 R HN 0.344 nan 8.270 nan 0.000 0.462 1252 L N 0.470 121.676 121.223 -0.029 0.000 2.640 1252 L HA 0.220 4.560 4.340 -0.000 0.000 0.230 1252 L C 0.897 177.752 176.870 -0.026 0.000 1.123 1252 L CA -0.101 54.722 54.840 -0.028 0.000 0.900 1252 L CB 0.075 42.115 42.059 -0.032 0.000 1.146 1252 L HN -0.036 nan 8.230 nan 0.000 0.484 1253 L N 0.000 121.208 121.223 -0.025 0.000 2.949 1253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1253 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 1253 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502