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 3dps_1_A 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 PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK 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 0.000 174.532 174.600 -0.113 0.000 1.055 1004 S CA 0.000 58.143 58.200 -0.096 0.000 1.107 1004 S CB 0.000 63.133 63.200 -0.112 0.000 0.593 1005 D N 0.389 120.739 120.400 -0.083 0.000 2.354 1005 D HA 0.222 4.862 4.640 0.000 0.000 0.209 1005 D C 0.899 177.156 176.300 -0.072 0.000 1.015 1005 D CA 1.119 55.075 54.000 -0.073 0.000 0.867 1005 D CB 0.666 41.446 40.800 -0.034 0.000 0.933 1005 D HN 0.705 nan 8.370 nan 0.000 0.520 1006 V N -2.790 117.078 119.914 -0.075 0.000 2.914 1006 V HA 0.406 4.526 4.120 0.000 0.000 0.314 1006 V C 0.905 176.961 176.094 -0.062 0.000 1.084 1006 V CA -0.935 61.361 62.300 -0.008 0.000 0.963 1006 V CB 1.426 33.273 31.823 0.040 0.000 1.025 1006 V HN -0.210 nan 8.190 nan 0.000 0.432 1007 F N 0.189 120.099 119.950 -0.067 0.000 2.216 1007 F HA -0.032 4.495 4.527 -0.000 0.000 0.300 1007 F C 2.305 177.897 175.800 -0.346 0.000 1.085 1007 F CA 2.338 60.224 58.000 -0.190 0.000 1.326 1007 F CB -0.037 38.854 39.000 -0.181 0.000 1.027 1007 F HN 0.707 nan 8.300 nan 0.000 0.497 1008 H N -1.951 117.153 119.070 0.056 0.000 2.657 1008 H HA 0.235 4.791 4.556 0.000 0.000 0.262 1008 H C 2.176 177.467 175.328 -0.063 0.000 0.965 1008 H CA 0.415 56.463 56.048 -0.000 0.000 1.184 1008 H CB -0.040 29.694 29.762 -0.046 0.000 1.443 1008 H HN 0.177 nan 8.280 nan 0.000 0.462 1009 L N 0.448 121.665 121.223 -0.010 0.000 2.291 1009 L HA 0.067 4.407 4.340 0.000 0.000 0.214 1009 L C 1.325 178.227 176.870 0.053 0.000 1.120 1009 L CA 0.825 55.676 54.840 0.018 0.000 0.799 1009 L CB -0.302 41.739 42.059 -0.029 0.000 0.925 1009 L HN 0.392 nan 8.230 nan 0.000 0.446 1010 G N 1.240 109.968 108.800 -0.120 0.000 2.246 1010 G HA2 -0.269 3.691 3.960 0.000 0.000 0.273 1010 G HA3 -0.269 3.691 3.960 0.000 0.000 0.273 1010 G C -0.120 174.775 174.900 -0.009 0.000 1.055 1010 G CA 0.076 45.060 45.100 -0.192 0.000 0.851 1010 G HN 0.254 nan 8.290 nan 0.000 0.500 1011 L N 0.086 121.303 121.223 -0.010 0.000 2.354 1011 L HA 0.790 5.130 4.340 0.000 0.000 0.269 1011 L C 0.889 177.749 176.870 -0.016 0.000 1.005 1011 L CA -0.596 54.248 54.840 0.007 0.000 0.819 1011 L CB 2.232 44.305 42.059 0.023 0.000 1.311 1011 L HN 0.349 nan 8.230 nan 0.000 0.423 1012 T N -2.859 111.687 114.554 -0.013 0.000 2.944 1012 T HA 0.273 4.623 4.350 0.000 0.000 0.284 1012 T C 0.720 175.414 174.700 -0.010 0.000 1.010 1012 T CA -0.774 61.315 62.100 -0.019 0.000 1.025 1012 T CB 2.095 70.950 68.868 -0.022 0.000 1.079 1012 T HN 0.649 nan 8.240 nan 0.000 0.516 1013 K N 0.457 120.851 120.400 -0.009 0.000 2.097 1013 K HA -0.171 4.149 4.320 0.000 0.000 0.206 1013 K C 2.161 178.757 176.600 -0.007 0.000 1.049 1013 K CA 1.350 57.634 56.287 -0.005 0.000 0.933 1013 K CB -0.228 32.270 32.500 -0.003 0.000 0.717 1013 K HN 0.704 nan 8.250 nan 0.000 0.442 1014 N N 0.698 119.392 118.700 -0.010 0.000 2.289 1014 N HA -0.165 4.575 4.740 0.000 0.000 0.184 1014 N C 0.706 176.210 175.510 -0.011 0.000 1.016 1014 N CA 1.255 54.298 53.050 -0.010 0.000 0.872 1014 N CB -0.025 38.455 38.487 -0.012 0.000 0.973 1014 N HN 0.209 nan 8.380 nan 0.000 0.433 1015 D N 0.794 121.188 120.400 -0.011 0.000 2.149 1015 D HA -0.134 4.506 4.640 0.000 0.000 0.198 1015 D C 1.783 178.078 176.300 -0.008 0.000 0.990 1015 D CA 0.658 54.651 54.000 -0.012 0.000 0.839 1015 D CB -0.175 40.620 40.800 -0.008 0.000 0.948 1015 D HN 0.272 nan 8.370 nan 0.000 0.460 1016 L N 0.408 121.628 121.223 -0.004 0.000 2.395 1016 L HA -0.008 4.332 4.340 0.000 0.000 0.218 1016 L C 0.637 177.503 176.870 -0.006 0.000 1.130 1016 L CA 0.577 55.415 54.840 -0.004 0.000 0.826 1016 L CB -0.330 41.725 42.059 -0.007 0.000 0.941 1016 L HN -0.035 nan 8.230 nan 0.000 0.451 1017 Q N -0.211 119.585 119.800 -0.007 0.000 2.453 1017 Q HA -0.266 4.074 4.340 0.000 0.000 0.294 1017 Q C 1.209 177.204 176.000 -0.008 0.000 1.295 1017 Q CA 0.910 56.709 55.803 -0.007 0.000 0.853 1017 Q CB -2.380 26.355 28.738 -0.005 0.000 1.193 1017 Q HN 0.662 nan 8.270 nan 0.000 0.461 1018 G N -1.748 107.046 108.800 -0.010 0.000 2.162 1018 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 1018 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 1018 G C 0.380 175.268 174.900 -0.019 0.000 0.976 1018 G CA 0.487 45.580 45.100 -0.013 0.000 0.655 1018 G HN 1.267 nan 8.290 nan 0.000 0.533 1019 A N -0.527 122.280 122.820 -0.022 0.000 2.531 1019 A HA 0.554 4.874 4.320 0.000 0.000 0.236 1019 A C 1.025 178.576 177.584 -0.054 0.000 1.062 1019 A CA 1.428 53.445 52.037 -0.034 0.000 0.760 1019 A CB 0.207 19.188 19.000 -0.031 0.000 0.995 1019 A HN 0.631 nan 8.150 nan 0.000 0.501 1020 Q N 0.544 120.302 119.800 -0.071 0.000 2.113 1020 Q HA 0.331 4.671 4.340 0.000 0.000 0.225 1020 Q C -0.674 175.233 176.000 -0.154 0.000 0.786 1020 Q CA -0.031 55.714 55.803 -0.097 0.000 0.989 1020 Q CB 0.786 29.487 28.738 -0.062 0.000 1.174 1020 Q HN 0.713 nan 8.270 nan 0.000 0.470 1021 L N 0.667 121.800 121.223 -0.149 0.000 2.386 1021 L HA 0.856 5.196 4.340 0.000 0.000 0.271 1021 L C -1.708 175.045 176.870 -0.195 0.000 0.993 1021 L CA -0.657 54.071 54.840 -0.187 0.000 0.819 1021 L CB 1.661 43.656 42.059 -0.106 0.000 1.294 1021 L HN -0.053 nan 8.230 nan 0.000 0.414 1022 A N 5.691 128.341 122.820 -0.283 0.000 2.371 1022 A HA 0.726 5.046 4.320 0.000 0.000 0.311 1022 A C -0.958 176.589 177.584 -0.062 0.000 1.068 1022 A CA -0.591 51.346 52.037 -0.166 0.000 0.744 1022 A CB 1.124 20.003 19.000 -0.202 0.000 1.239 1022 A HN 0.675 nan 8.150 nan 0.000 0.435 1023 I N 2.426 122.997 120.570 0.000 0.000 2.331 1023 I HA 0.387 4.557 4.170 0.000 0.000 0.292 1023 I C -0.277 175.884 176.117 0.073 0.000 0.998 1023 I CA -0.672 60.649 61.300 0.035 0.000 1.267 1023 I CB 1.744 39.754 38.000 0.017 0.000 1.386 1023 I HN 0.456 nan 8.210 nan 0.000 0.476 1024 V N 5.315 125.288 119.914 0.099 0.000 2.320 1024 V HA 0.484 4.604 4.120 0.000 0.000 0.268 1024 V C -2.572 173.571 176.094 0.083 0.000 1.021 1024 V CA -1.874 60.498 62.300 0.120 0.000 0.813 1024 V CB 0.427 32.360 31.823 0.182 0.000 1.054 1024 V HN 0.464 nan 8.190 nan 0.000 0.444 1025 P HA 0.319 nan 4.420 nan 0.000 0.276 1025 P C 1.031 178.358 177.300 0.046 0.000 1.261 1025 P CA 0.300 63.423 63.100 0.039 0.000 0.800 1025 P CB 1.760 33.470 31.700 0.016 0.000 1.066 1026 G N -0.244 108.572 108.800 0.027 0.000 2.396 1026 G HA2 -0.086 3.874 3.960 0.000 0.000 0.214 1026 G HA3 -0.086 3.874 3.960 0.000 0.000 0.214 1026 G C 0.247 175.150 174.900 0.005 0.000 1.166 1026 G CA 0.548 45.659 45.100 0.020 0.000 0.793 1026 G HN 0.525 nan 8.290 nan 0.000 0.533 1027 D N 0.018 120.415 120.400 -0.005 0.000 2.274 1027 D HA 0.323 4.963 4.640 0.000 0.000 0.239 1027 D C -1.446 174.848 176.300 -0.010 0.000 1.104 1027 D CA -2.433 51.556 54.000 -0.019 0.000 0.840 1027 D CB 2.056 42.839 40.800 -0.028 0.000 1.100 1027 D HN -0.105 nan 8.370 nan 0.000 0.477 1028 P HA -0.165 nan 4.420 nan 0.000 0.217 1028 P C 1.086 178.386 177.300 -0.000 0.000 1.151 1028 P CA 0.921 64.032 63.100 0.018 0.000 0.849 1028 P CB 0.366 32.074 31.700 0.013 0.000 0.787 1029 E N -0.824 119.365 120.200 -0.018 0.000 2.219 1029 E HA -0.218 4.133 4.350 0.000 0.000 0.198 1029 E C 2.034 178.596 176.600 -0.064 0.000 0.998 1029 E CA 0.995 57.374 56.400 -0.034 0.000 0.818 1029 E CB -0.235 29.445 29.700 -0.034 0.000 0.741 1029 E HN 0.231 nan 8.360 nan 0.000 0.477 1030 R N 0.138 120.601 120.500 -0.061 0.000 2.276 1030 R HA 0.011 4.351 4.340 0.000 0.000 0.196 1030 R C 2.111 178.336 176.300 -0.124 0.000 0.961 1030 R CA 0.073 56.124 56.100 -0.082 0.000 1.024 1030 R CB 0.285 30.553 30.300 -0.054 0.000 0.940 1030 R HN -0.062 nan 8.270 nan 0.000 0.480 1031 V N 0.972 120.809 119.914 -0.129 0.000 2.237 1031 V HA -0.270 3.850 4.120 0.000 0.000 0.245 1031 V C 2.219 178.031 176.094 -0.469 0.000 1.046 1031 V CA 2.279 64.465 62.300 -0.189 0.000 1.007 1031 V CB -0.508 31.276 31.823 -0.065 0.000 0.638 1031 V HN 0.462 nan 8.190 nan 0.000 0.445 1032 E N -0.059 119.713 120.200 -0.713 0.000 2.085 1032 E HA -0.271 4.079 4.350 0.000 0.000 0.194 1032 E C 2.298 178.516 176.600 -0.636 0.000 0.994 1032 E CA 1.182 56.879 56.400 -1.171 0.000 0.801 1032 E CB -0.029 29.066 29.700 -1.009 0.000 0.743 1032 E HN 0.356 nan 8.360 nan 0.000 0.453 1033 K N 0.424 120.603 120.400 -0.368 0.000 2.103 1033 K HA -0.150 4.170 4.320 0.000 0.000 0.207 1033 K C 2.148 178.635 176.600 -0.189 0.000 1.048 1033 K CA 1.109 57.260 56.287 -0.228 0.000 0.930 1033 K CB -0.309 32.099 32.500 -0.155 0.000 0.716 1033 K HN 0.341 nan 8.250 nan 0.000 0.444 1034 I N 0.425 120.882 120.570 -0.188 0.000 2.286 1034 I HA -0.203 3.967 4.170 0.000 0.000 0.245 1034 I C 2.350 178.395 176.117 -0.121 0.000 1.104 1034 I CA 0.938 62.164 61.300 -0.123 0.000 1.397 1034 I CB -0.316 37.630 38.000 -0.090 0.000 1.072 1034 I HN 0.011 nan 8.210 nan 0.000 0.417 1035 A N 0.785 123.491 122.820 -0.190 0.000 1.972 1035 A HA -0.126 4.194 4.320 0.000 0.000 0.219 1035 A C 2.488 180.023 177.584 -0.080 0.000 1.169 1035 A CA 1.695 53.666 52.037 -0.110 0.000 0.635 1035 A CB -0.689 18.237 19.000 -0.124 0.000 0.810 1035 A HN 0.428 nan 8.150 nan 0.000 0.446 1036 A N -0.341 122.388 122.820 -0.151 0.000 2.015 1036 A HA 0.051 4.371 4.320 0.000 0.000 0.219 1036 A C 1.973 179.530 177.584 -0.044 0.000 1.163 1036 A CA 1.130 53.115 52.037 -0.088 0.000 0.646 1036 A CB -0.480 18.448 19.000 -0.120 0.000 0.806 1036 A HN 0.472 nan 8.150 nan 0.000 0.448 1037 L N -1.201 119.993 121.223 -0.048 0.000 2.362 1037 L HA -0.045 4.295 4.340 0.000 0.000 0.219 1037 L C 1.182 178.046 176.870 -0.010 0.000 1.134 1037 L CA 0.466 55.290 54.840 -0.027 0.000 0.807 1037 L CB -0.455 41.587 42.059 -0.027 0.000 0.927 1037 L HN 0.478 nan 8.230 nan 0.000 0.447 1038 M N -1.524 118.074 119.600 -0.003 0.000 2.823 1038 M HA 0.270 4.750 4.480 0.000 0.000 0.282 1038 M C -0.546 175.768 176.300 0.023 0.000 1.177 1038 M CA -0.889 54.417 55.300 0.010 0.000 0.871 1038 M CB 0.920 33.529 32.600 0.015 0.000 1.595 1038 M HN -0.207 nan 8.290 nan 0.000 0.524 1039 D N 1.494 121.910 120.400 0.026 0.000 2.302 1039 D HA 0.165 4.805 4.640 0.000 0.000 0.248 1039 D C -0.420 175.909 176.300 0.047 0.000 1.094 1039 D CA 0.142 54.161 54.000 0.031 0.000 0.897 1039 D CB 0.619 41.432 40.800 0.022 0.000 1.200 1039 D HN 0.425 nan 8.370 nan 0.000 0.429 1040 K N -0.286 120.145 120.400 0.052 0.000 3.257 1040 K HA -0.150 4.170 4.320 0.000 0.000 0.270 1040 K C -2.430 174.232 176.600 0.103 0.000 0.984 1040 K CA -0.081 56.243 56.287 0.062 0.000 0.739 1040 K CB -1.514 31.011 32.500 0.041 0.000 1.351 1040 K HN 0.318 nan 8.250 nan 0.000 0.463 1041 P HA 0.044 nan 4.420 nan 0.000 0.263 1041 P C -0.483 177.001 177.300 0.306 0.000 1.195 1041 P CA -0.014 63.268 63.100 0.304 0.000 0.762 1041 P CB 0.888 32.784 31.700 0.326 0.000 0.799 1042 V N 4.222 124.274 119.914 0.231 0.000 2.569 1042 V HA 0.245 4.366 4.120 0.000 0.000 0.301 1042 V C 0.167 175.928 176.094 -0.555 0.000 1.044 1042 V CA -0.882 61.336 62.300 -0.136 0.000 0.874 1042 V CB 1.974 33.746 31.823 -0.085 0.000 1.002 1042 V HN 0.404 nan 8.190 nan 0.000 0.424 1043 K N 4.040 123.654 120.400 -1.310 0.000 2.383 1043 K HA 0.367 4.687 4.320 0.000 0.000 0.286 1043 K C 0.381 176.581 176.600 -0.667 0.000 1.051 1043 K CA -0.175 55.129 56.287 -1.639 0.000 0.974 1043 K CB 0.685 32.228 32.500 -1.596 0.000 0.968 1043 K HN 0.658 nan 8.250 nan 0.000 0.475 1044 L N 2.966 123.929 121.223 -0.433 0.000 2.130 1044 L HA 0.248 4.588 4.340 0.000 0.000 0.200 1044 L C 0.725 177.520 176.870 -0.126 0.000 1.075 1044 L CA 0.456 55.183 54.840 -0.188 0.000 0.768 1044 L CB -0.009 42.008 42.059 -0.071 0.000 0.933 1044 L HN 0.769 nan 8.230 nan 0.000 0.451 1045 A N -1.423 121.344 122.820 -0.088 0.000 2.586 1045 A HA 0.642 4.962 4.320 0.000 0.000 0.290 1045 A C -1.150 176.417 177.584 -0.028 0.000 1.086 1045 A CA -0.300 51.721 52.037 -0.026 0.000 0.665 1045 A CB 1.733 20.820 19.000 0.144 0.000 1.279 1045 A HN -0.146 nan 8.150 nan 0.000 0.423 1046 S N -0.098 115.483 115.700 -0.198 0.000 2.614 1046 S HA 0.615 5.085 4.470 0.000 0.000 0.259 1046 S C -1.887 172.460 174.600 -0.423 0.000 1.118 1046 S CA -0.275 57.829 58.200 -0.159 0.000 1.065 1046 S CB 0.095 63.234 63.200 -0.101 0.000 1.121 1046 S HN 0.806 nan 8.310 nan 0.000 0.458 1047 H N 2.928 122.085 119.070 0.145 0.000 2.877 1047 H HA 0.663 5.219 4.556 0.000 0.000 0.347 1047 H C 0.486 175.904 175.328 0.151 0.000 1.042 1047 H CA -0.722 55.417 56.048 0.151 0.000 1.276 1047 H CB 0.987 30.862 29.762 0.189 0.000 1.681 1047 H HN 0.493 nan 8.280 nan 0.000 0.521 1048 R N 0.823 121.419 120.500 0.160 0.000 3.815 1048 R HA -0.210 4.130 4.340 0.000 0.000 0.470 1048 R C 0.292 176.525 176.300 -0.113 0.000 0.241 1048 R CA 1.070 57.173 56.100 0.004 0.000 1.481 1048 R CB -0.833 29.448 30.300 -0.032 0.000 0.988 1048 R HN 0.754 nan 8.270 nan 0.000 0.570 1049 E N 1.119 121.096 120.200 -0.371 0.000 2.403 1049 E HA 0.142 4.493 4.350 0.000 0.000 0.188 1049 E C -0.151 176.248 176.600 -0.335 0.000 1.056 1049 E CA 0.214 56.405 56.400 -0.349 0.000 0.892 1049 E CB -0.177 29.295 29.700 -0.379 0.000 1.049 1049 E HN 0.230 nan 8.360 nan 0.000 0.465 1050 F N 0.946 120.957 119.950 0.101 0.000 2.329 1050 F HA 0.209 4.736 4.527 0.000 0.000 0.362 1050 F C 0.625 176.502 175.800 0.129 0.000 1.113 1050 F CA -0.462 57.610 58.000 0.119 0.000 1.212 1050 F CB 0.791 39.879 39.000 0.147 0.000 1.509 1050 F HN -0.382 nan 8.300 nan 0.000 0.546 1051 T N 1.823 116.530 114.554 0.254 0.000 2.767 1051 T HA 0.370 4.720 4.350 0.000 0.000 0.288 1051 T C -0.099 174.773 174.700 0.287 0.000 0.963 1051 T CA -0.663 61.579 62.100 0.237 0.000 1.019 1051 T CB 0.914 69.910 68.868 0.213 0.000 0.923 1051 T HN 0.495 nan 8.240 nan 0.000 0.468 1052 S N 2.605 118.467 115.700 0.271 0.000 2.502 1052 S HA 0.728 5.198 4.470 0.000 0.000 0.304 1052 S C -1.411 173.358 174.600 0.281 0.000 1.097 1052 S CA -1.020 57.337 58.200 0.262 0.000 1.045 1052 S CB 1.029 64.329 63.200 0.168 0.000 1.019 1052 S HN 0.636 nan 8.310 nan 0.000 0.481 1053 W N 1.356 122.677 121.300 0.036 0.000 2.781 1053 W HA 0.649 5.309 4.660 0.000 0.000 0.345 1053 W C 0.400 176.928 176.519 0.015 0.000 1.085 1053 W CA -0.916 56.442 57.345 0.021 0.000 1.198 1053 W CB 1.687 31.156 29.460 0.015 0.000 1.423 1053 W HN 0.666 nan 8.180 nan 0.000 0.532 1054 R N 1.443 122.055 120.500 0.188 0.000 2.664 1054 R HA 0.880 5.220 4.340 0.000 0.000 0.286 1054 R C -0.599 175.791 176.300 0.149 0.000 0.967 1054 R CA -0.360 55.813 56.100 0.122 0.000 0.933 1054 R CB 1.519 31.847 30.300 0.046 0.000 1.146 1054 R HN 0.657 nan 8.270 nan 0.000 0.468 1055 A N 2.075 124.957 122.820 0.105 0.000 2.535 1055 A HA 0.493 4.813 4.320 0.000 0.000 0.296 1055 A C -1.622 175.992 177.584 0.049 0.000 1.248 1055 A CA -0.662 51.429 52.037 0.090 0.000 0.686 1055 A CB 1.787 20.844 19.000 0.094 0.000 1.315 1055 A HN 0.710 nan 8.150 nan 0.000 0.460 1056 E N -0.479 119.745 120.200 0.039 0.000 2.275 1056 E HA 0.580 4.930 4.350 0.000 0.000 0.270 1056 E C -2.357 174.252 176.600 0.016 0.000 0.882 1056 E CA -0.534 55.880 56.400 0.022 0.000 0.758 1056 E CB 1.813 31.525 29.700 0.020 0.000 1.195 1056 E HN 0.500 nan 8.360 nan 0.000 0.419 1057 L N 4.489 125.716 121.223 0.008 0.000 2.404 1057 L HA 0.370 4.710 4.340 0.000 0.000 0.272 1057 L C -0.990 175.880 176.870 0.000 0.000 0.980 1057 L CA -0.019 54.823 54.840 0.003 0.000 0.836 1057 L CB 1.502 43.560 42.059 -0.001 0.000 1.238 1057 L HN 0.692 nan 8.230 nan 0.000 0.408 1058 D N 4.308 124.709 120.400 0.001 0.000 2.811 1058 D HA -0.207 4.433 4.640 0.000 0.000 0.231 1058 D C 1.129 177.429 176.300 -0.000 0.000 1.157 1058 D CA 1.681 55.681 54.000 -0.000 0.000 0.716 1058 D CB -0.983 39.815 40.800 -0.003 0.000 1.077 1058 D HN 1.198 nan 8.370 nan 0.000 0.428 1059 G N -0.959 107.842 108.800 0.002 0.000 2.157 1059 G HA2 -0.340 3.620 3.960 0.000 0.000 0.248 1059 G HA3 -0.340 3.620 3.960 0.000 0.000 0.248 1059 G C 0.222 175.122 174.900 0.000 0.000 0.979 1059 G CA 0.580 45.681 45.100 0.002 0.000 0.650 1059 G HN 0.457 nan 8.290 nan 0.000 0.529 1060 K N 0.384 120.784 120.400 -0.001 0.000 2.221 1060 K HA 0.709 5.029 4.320 0.000 0.000 0.258 1060 K C 0.387 176.986 176.600 -0.003 0.000 0.944 1060 K CA -0.146 56.138 56.287 -0.004 0.000 0.823 1060 K CB 2.050 34.545 32.500 -0.008 0.000 1.113 1060 K HN 0.474 nan 8.250 nan 0.000 0.431 1061 A N 2.319 125.137 122.820 -0.004 0.000 2.488 1061 A HA 0.351 4.671 4.320 0.000 0.000 0.249 1061 A C -0.216 177.364 177.584 -0.007 0.000 1.083 1061 A CA -0.192 51.844 52.037 -0.001 0.000 0.768 1061 A CB 0.251 19.250 19.000 -0.002 0.000 1.017 1061 A HN 0.410 nan 8.150 nan 0.000 0.496 1062 V N 3.926 123.842 119.914 0.003 0.000 2.823 1062 V HA 0.414 4.534 4.120 0.000 0.000 0.312 1062 V C -0.451 175.652 176.094 0.015 0.000 1.072 1062 V CA -0.692 61.605 62.300 -0.005 0.000 0.937 1062 V CB 1.889 33.712 31.823 -0.001 0.000 1.013 1062 V HN 0.749 nan 8.190 nan 0.000 0.430 1063 I N 3.509 124.079 120.570 0.001 0.000 2.460 1063 I HA 0.542 4.712 4.170 0.000 0.000 0.298 1063 I C -0.342 175.805 176.117 0.050 0.000 0.989 1063 I CA -0.585 60.735 61.300 0.034 0.000 1.173 1063 I CB 1.959 39.967 38.000 0.013 0.000 1.338 1063 I HN 0.272 nan 8.210 nan 0.000 0.456 1064 V N 4.965 124.941 119.914 0.103 0.000 2.487 1064 V HA 0.488 4.608 4.120 0.000 0.000 0.298 1064 V C -0.438 175.745 176.094 0.147 0.000 1.028 1064 V CA -0.496 61.864 62.300 0.100 0.000 0.860 1064 V CB 2.065 33.930 31.823 0.069 0.000 0.991 1064 V HN 0.906 nan 8.190 nan 0.000 0.427 1065 C N 4.731 124.113 119.300 0.137 0.000 2.642 1065 C HA 0.689 5.149 4.460 0.000 0.000 0.344 1065 C C 0.439 175.536 174.990 0.178 0.000 1.110 1065 C CA -0.341 58.783 59.018 0.177 0.000 1.298 1065 C CB 1.192 29.034 27.740 0.171 0.000 1.827 1065 C HN 1.059 nan 8.230 nan 0.000 0.467 1066 S N 3.233 119.051 115.700 0.196 0.000 2.592 1066 S HA 0.408 4.878 4.470 0.000 0.000 0.271 1066 S C 0.944 175.703 174.600 0.265 0.000 1.326 1066 S CA 0.362 58.664 58.200 0.170 0.000 1.024 1066 S CB 1.341 64.606 63.200 0.107 0.000 0.921 1066 S HN 1.056 nan 8.310 nan 0.000 0.527 1067 T N -1.792 112.874 114.554 0.186 0.000 2.990 1067 T HA 0.524 4.874 4.350 0.000 0.000 0.249 1067 T C 1.180 175.968 174.700 0.148 0.000 1.039 1067 T CA 0.365 62.608 62.100 0.237 0.000 1.036 1067 T CB -0.875 68.072 68.868 0.131 0.000 0.994 1067 T HN 1.892 nan 8.240 nan 0.000 0.489 1068 G N 1.483 110.282 108.800 -0.001 0.000 2.741 1068 G HA2 -0.112 3.848 3.960 0.000 0.000 0.222 1068 G HA3 -0.112 3.848 3.960 0.000 0.000 0.222 1068 G C -0.650 174.230 174.900 -0.033 0.000 1.364 1068 G CA -0.466 44.579 45.100 -0.092 0.000 0.866 1068 G HN 0.644 nan 8.290 nan 0.000 0.555 1069 I N 2.128 122.669 120.570 -0.049 0.000 2.365 1069 I HA 0.552 4.722 4.170 0.000 0.000 0.291 1069 I C 1.077 177.190 176.117 -0.007 0.000 1.004 1069 I CA 0.930 62.215 61.300 -0.025 0.000 1.311 1069 I CB 0.858 38.835 38.000 -0.039 0.000 1.401 1069 I HN 2.067 nan 8.210 nan 0.000 0.491 1070 G N 3.863 112.668 108.800 0.008 0.000 2.699 1070 G HA2 -0.108 3.852 3.960 0.000 0.000 0.686 1070 G HA3 -0.108 3.852 3.960 0.000 0.000 0.686 1070 G C 0.578 175.491 174.900 0.022 0.000 1.301 1070 G CA -0.432 44.678 45.100 0.017 0.000 0.816 1070 G HN 0.952 nan 8.290 nan 0.000 0.595 1071 G N 0.187 109.003 108.800 0.027 0.000 2.418 1071 G HA2 0.084 4.045 3.960 0.000 0.000 0.217 1071 G HA3 0.084 4.045 3.960 0.000 0.000 0.217 1071 G C 0.122 175.041 174.900 0.031 0.000 1.158 1071 G CA 2.106 47.225 45.100 0.031 0.000 0.771 1071 G HN 0.693 nan 8.290 nan 0.000 0.545 1072 P HA -0.070 nan 4.420 nan 0.000 0.215 1072 P C 2.297 179.608 177.300 0.018 0.000 1.157 1072 P CA 1.728 64.830 63.100 0.004 0.000 0.863 1072 P CB -0.091 31.603 31.700 -0.010 0.000 0.787 1073 S N -1.487 114.237 115.700 0.040 0.000 2.368 1073 S HA -0.156 4.314 4.470 0.000 0.000 0.225 1073 S C 1.932 176.623 174.600 0.151 0.000 1.030 1073 S CA 2.135 60.401 58.200 0.110 0.000 0.999 1073 S CB -1.378 61.856 63.200 0.056 0.000 0.844 1073 S HN 0.129 nan 8.310 nan 0.000 0.459 1074 T N 1.700 116.301 114.554 0.078 0.000 2.746 1074 T HA -0.110 4.240 4.350 0.000 0.000 0.267 1074 T C 2.224 176.908 174.700 -0.028 0.000 1.039 1074 T CA 1.710 63.836 62.100 0.042 0.000 1.142 1074 T CB -0.625 68.243 68.868 0.000 0.000 0.866 1074 T HN 0.736 nan 8.240 nan 0.000 0.444 1075 S N 1.409 117.093 115.700 -0.028 0.000 2.382 1075 S HA -0.057 4.413 4.470 0.000 0.000 0.228 1075 S C 2.078 176.642 174.600 -0.059 0.000 1.027 1075 S CA 0.844 59.013 58.200 -0.052 0.000 0.991 1075 S CB -0.799 62.466 63.200 0.108 0.000 0.823 1075 S HN 0.498 nan 8.310 nan 0.000 0.469 1076 I N 2.299 122.828 120.570 -0.067 0.000 2.179 1076 I HA -0.156 4.014 4.170 0.000 0.000 0.242 1076 I C 3.126 179.108 176.117 -0.226 0.000 1.088 1076 I CA 1.233 62.433 61.300 -0.167 0.000 1.357 1076 I CB -0.715 37.112 38.000 -0.289 0.000 1.051 1076 I HN 0.445 nan 8.210 nan 0.000 0.409 1077 A N 0.319 123.011 122.820 -0.214 0.000 1.877 1077 A HA -0.157 4.163 4.320 0.000 0.000 0.216 1077 A C 2.416 179.949 177.584 -0.084 0.000 1.186 1077 A CA 1.865 53.771 52.037 -0.219 0.000 0.620 1077 A CB -0.989 18.018 19.000 0.012 0.000 0.822 1077 A HN 0.244 nan 8.150 nan 0.000 0.443 1078 V N 1.180 121.020 119.914 -0.122 0.000 2.307 1078 V HA -0.285 3.835 4.120 0.000 0.000 0.245 1078 V C 2.626 178.639 176.094 -0.134 0.000 1.045 1078 V CA 2.314 64.467 62.300 -0.245 0.000 1.024 1078 V CB -0.993 30.512 31.823 -0.531 0.000 0.651 1078 V HN 0.919 nan 8.190 nan 0.000 0.449 1079 E N 0.431 120.563 120.200 -0.113 0.000 2.106 1079 E HA -0.256 4.094 4.350 0.000 0.000 0.192 1079 E C 1.917 178.533 176.600 0.025 0.000 0.984 1079 E CA 1.655 58.036 56.400 -0.032 0.000 0.806 1079 E CB -0.350 29.356 29.700 0.011 0.000 0.750 1079 E HN 0.701 nan 8.360 nan 0.000 0.458 1080 E N 0.916 121.120 120.200 0.007 0.000 2.072 1080 E HA -0.087 4.264 4.350 0.000 0.000 0.190 1080 E C 2.342 178.977 176.600 0.059 0.000 0.982 1080 E CA 0.836 57.255 56.400 0.030 0.000 0.803 1080 E CB -0.076 29.618 29.700 -0.010 0.000 0.755 1080 E HN 0.315 nan 8.360 nan 0.000 0.453 1081 L N 0.739 122.019 121.223 0.094 0.000 2.079 1081 L HA -0.197 4.143 4.340 0.000 0.000 0.210 1081 L C 2.584 179.563 176.870 0.181 0.000 1.081 1081 L CA 1.052 55.985 54.840 0.155 0.000 0.752 1081 L CB -0.439 41.797 42.059 0.295 0.000 0.896 1081 L HN 0.144 nan 8.230 nan 0.000 0.433 1082 A N -0.600 122.376 122.820 0.259 0.000 1.930 1082 A HA -0.234 4.086 4.320 0.000 0.000 0.217 1082 A C 2.188 179.837 177.584 0.108 0.000 1.175 1082 A CA 1.351 53.519 52.037 0.219 0.000 0.627 1082 A CB -0.411 18.707 19.000 0.196 0.000 0.815 1082 A HN 0.469 nan 8.150 nan 0.000 0.443 1083 Q N -0.505 119.347 119.800 0.087 0.000 2.181 1083 Q HA -0.054 4.286 4.340 0.000 0.000 0.205 1083 Q C 1.484 177.513 176.000 0.048 0.000 0.980 1083 Q CA 1.199 57.040 55.803 0.064 0.000 0.862 1083 Q CB -0.280 28.498 28.738 0.067 0.000 0.905 1083 Q HN 0.657 nan 8.270 nan 0.000 0.429 1084 L N -1.029 120.221 121.223 0.046 0.000 2.591 1084 L HA 0.144 4.484 4.340 0.000 0.000 0.228 1084 L C 1.020 177.898 176.870 0.013 0.000 1.133 1084 L CA 0.427 55.282 54.840 0.025 0.000 0.880 1084 L CB 0.144 42.215 42.059 0.021 0.000 1.033 1084 L HN 0.442 nan 8.230 nan 0.000 0.450 1085 G N -0.246 108.565 108.800 0.019 0.000 2.184 1085 G HA2 -0.195 3.766 3.960 0.000 0.000 0.206 1085 G HA3 -0.195 3.766 3.960 0.000 0.000 0.206 1085 G C 0.222 175.104 174.900 -0.029 0.000 0.995 1085 G CA -0.684 44.418 45.100 0.002 0.000 0.651 1085 G HN 0.080 nan 8.290 nan 0.000 0.511 1086 I N 0.933 121.469 120.570 -0.056 0.000 2.556 1086 I HA 0.293 4.463 4.170 0.000 0.000 0.284 1086 I C 1.482 177.503 176.117 -0.159 0.000 1.114 1086 I CA 0.449 61.623 61.300 -0.210 0.000 1.418 1086 I CB 0.937 38.669 38.000 -0.447 0.000 1.394 1086 I HN 0.224 nan 8.210 nan 0.000 0.552 1087 R N 2.539 122.930 120.500 -0.180 0.000 2.469 1087 R HA 0.189 4.529 4.340 0.000 0.000 0.250 1087 R C -0.273 176.008 176.300 -0.030 0.000 0.909 1087 R CA 0.176 56.257 56.100 -0.032 0.000 1.050 1087 R CB 0.718 31.014 30.300 -0.006 0.000 1.256 1087 R HN 0.572 nan 8.270 nan 0.000 0.550 1088 T N 0.652 115.074 114.554 -0.220 0.000 2.879 1088 T HA 0.481 4.831 4.350 0.000 0.000 0.290 1088 T C -1.275 173.244 174.700 -0.302 0.000 0.993 1088 T CA -0.378 61.652 62.100 -0.116 0.000 0.975 1088 T CB 1.352 70.175 68.868 -0.074 0.000 0.981 1088 T HN -0.120 nan 8.240 nan 0.000 0.439 1089 F N 2.672 122.619 119.950 -0.004 0.000 2.493 1089 F HA 0.582 5.109 4.527 0.000 0.000 0.329 1089 F C -0.308 175.489 175.800 -0.005 0.000 1.126 1089 F CA -1.051 56.946 58.000 -0.005 0.000 0.937 1089 F CB 1.411 40.403 39.000 -0.013 0.000 1.146 1089 F HN 0.226 nan 8.300 nan 0.000 0.442 1090 L N 4.097 125.401 121.223 0.135 0.000 2.316 1090 L HA 0.553 4.893 4.340 0.000 0.000 0.280 1090 L C -0.213 176.708 176.870 0.084 0.000 1.006 1090 L CA -0.939 53.951 54.840 0.083 0.000 0.836 1090 L CB 1.628 43.707 42.059 0.034 0.000 1.221 1090 L HN 0.479 nan 8.230 nan 0.000 0.418 1091 R N 4.386 124.930 120.500 0.073 0.000 2.308 1091 R HA 0.507 4.848 4.340 0.000 0.000 0.305 1091 R C -1.001 175.321 176.300 0.036 0.000 1.053 1091 R CA -0.112 56.022 56.100 0.057 0.000 0.957 1091 R CB 0.762 31.087 30.300 0.042 0.000 1.022 1091 R HN 0.560 nan 8.270 nan 0.000 0.461 1092 I N 3.784 124.373 120.570 0.031 0.000 2.498 1092 I HA 0.745 4.916 4.170 0.000 0.000 0.290 1092 I C -0.840 175.287 176.117 0.016 0.000 1.032 1092 I CA -0.220 61.092 61.300 0.020 0.000 1.073 1092 I CB 1.606 39.614 38.000 0.013 0.000 1.251 1092 I HN 0.818 nan 8.210 nan 0.000 0.426 1093 G N 4.379 113.188 108.800 0.014 0.000 2.727 1093 G HA2 0.680 4.640 3.960 0.000 0.000 0.289 1093 G HA3 0.680 4.640 3.960 0.000 0.000 0.289 1093 G C -1.231 173.676 174.900 0.012 0.000 1.418 1093 G CA -0.411 44.696 45.100 0.013 0.000 0.818 1093 G HN 0.667 nan 8.290 nan 0.000 0.486 1094 T N -2.603 111.958 114.554 0.012 0.000 2.887 1094 T HA 0.781 5.131 4.350 0.000 0.000 0.288 1094 T C -0.449 174.264 174.700 0.022 0.000 1.021 1094 T CA -0.689 61.420 62.100 0.014 0.000 1.000 1094 T CB 2.170 71.042 68.868 0.008 0.000 1.034 1094 T HN 0.882 nan 8.240 nan 0.000 0.467 1095 T N 0.095 114.663 114.554 0.022 0.000 2.792 1095 T HA 0.712 5.062 4.350 0.000 0.000 0.303 1095 T C -0.052 174.661 174.700 0.021 0.000 1.310 1095 T CA -0.206 61.910 62.100 0.027 0.000 1.007 1095 T CB 1.342 70.220 68.868 0.017 0.000 1.335 1095 T HN 1.142 nan 8.240 nan 0.000 0.504 1096 G N 0.496 109.311 108.800 0.024 0.000 2.462 1096 G HA2 0.717 4.677 3.960 0.000 0.000 0.319 1096 G HA3 0.717 4.677 3.960 0.000 0.000 0.319 1096 G C -0.563 174.330 174.900 -0.011 0.000 1.171 1096 G CA -0.166 44.941 45.100 0.012 0.000 0.920 1096 G HN 0.966 nan 8.290 nan 0.000 0.499 1097 A N -0.257 122.544 122.820 -0.032 0.000 2.322 1097 A HA 0.695 5.015 4.320 0.000 0.000 0.327 1097 A C 0.529 178.077 177.584 -0.060 0.000 1.134 1097 A CA -0.670 51.321 52.037 -0.076 0.000 0.831 1097 A CB 1.122 20.045 19.000 -0.128 0.000 1.288 1097 A HN 1.220 nan 8.150 nan 0.000 0.472 1098 I N -2.840 117.677 120.570 -0.090 0.000 4.147 1098 I HA 0.296 4.467 4.170 0.000 0.000 0.329 1098 I C -0.482 175.606 176.117 -0.049 0.000 1.424 1098 I CA -0.208 61.062 61.300 -0.050 0.000 1.127 1098 I CB 0.363 38.320 38.000 -0.071 0.000 1.128 1098 I HN 0.275 nan 8.210 nan 0.000 0.417 1099 Q N 2.048 121.786 119.800 -0.103 0.000 2.293 1099 Q HA 0.401 4.741 4.340 0.000 0.000 0.261 1099 Q C -2.018 173.919 176.000 -0.106 0.000 0.960 1099 Q CA -1.884 53.868 55.803 -0.085 0.000 0.882 1099 Q CB 2.156 30.792 28.738 -0.171 0.000 1.275 1099 Q HN -0.007 nan 8.270 nan 0.000 0.445 1100 P HA -0.153 nan 4.420 nan 0.000 0.220 1100 P C 0.887 178.192 177.300 0.008 0.000 1.148 1100 P CA 1.330 64.437 63.100 0.011 0.000 0.803 1100 P CB 0.122 31.853 31.700 0.052 0.000 0.782 1101 H N -1.594 117.453 119.070 -0.038 0.000 2.551 1101 H HA 0.146 4.702 4.556 0.000 0.000 0.266 1101 H C 0.447 175.745 175.328 -0.051 0.000 0.977 1101 H CA 0.003 56.036 56.048 -0.025 0.000 1.163 1101 H CB -0.557 29.199 29.762 -0.009 0.000 1.381 1101 H HN 0.131 nan 8.280 nan 0.000 0.581 1102 I N 3.095 123.296 120.570 -0.616 0.000 2.342 1102 I HA 0.067 4.237 4.170 0.000 0.000 0.291 1102 I C -0.237 175.768 176.117 -0.186 0.000 1.010 1102 I CA -0.381 60.588 61.300 -0.553 0.000 1.308 1102 I CB 0.836 38.407 38.000 -0.715 0.000 1.400 1102 I HN 0.108 nan 8.210 nan 0.000 0.488 1103 N N 5.087 123.764 118.700 -0.037 0.000 2.430 1103 N HA 0.323 5.063 4.740 0.000 0.000 0.298 1103 N C -0.527 174.994 175.510 0.017 0.000 1.130 1103 N CA -0.602 52.451 53.050 0.005 0.000 0.894 1103 N CB 2.191 40.702 38.487 0.040 0.000 1.209 1103 N HN 0.160 nan 8.380 nan 0.000 0.503 1104 V N 0.990 120.912 119.914 0.014 0.000 2.617 1104 V HA 0.184 4.304 4.120 0.000 0.000 0.304 1104 V C 1.534 177.651 176.094 0.039 0.000 1.040 1104 V CA 1.614 63.927 62.300 0.022 0.000 1.149 1104 V CB 0.165 31.999 31.823 0.019 0.000 0.914 1104 V HN 1.064 nan 8.190 nan 0.000 0.487 1105 G N 3.706 112.535 108.800 0.048 0.000 2.232 1105 G HA2 -0.184 3.776 3.960 0.000 0.000 0.226 1105 G HA3 -0.184 3.776 3.960 0.000 0.000 0.226 1105 G C -0.005 174.938 174.900 0.072 0.000 0.996 1105 G CA 0.056 45.198 45.100 0.070 0.000 0.626 1105 G HN 0.669 nan 8.290 nan 0.000 0.509 1106 D N 0.061 120.504 120.400 0.072 0.000 2.360 1106 D HA 0.515 5.155 4.640 0.000 0.000 0.242 1106 D C 0.493 176.843 176.300 0.083 0.000 1.184 1106 D CA 0.109 54.163 54.000 0.090 0.000 0.930 1106 D CB 1.592 42.513 40.800 0.203 0.000 1.161 1106 D HN 0.226 nan 8.370 nan 0.000 0.447 1107 V N 1.540 121.493 119.914 0.066 0.000 2.555 1107 V HA 0.369 4.489 4.120 0.000 0.000 0.302 1107 V C -0.112 176.029 176.094 0.079 0.000 1.038 1107 V CA -0.757 61.575 62.300 0.052 0.000 0.887 1107 V CB 1.505 33.336 31.823 0.013 0.000 0.991 1107 V HN 0.268 nan 8.190 nan 0.000 0.434 1108 L N 4.987 126.249 121.223 0.065 0.000 2.322 1108 L HA 0.679 5.019 4.340 0.000 0.000 0.281 1108 L C -0.746 176.144 176.870 0.033 0.000 1.014 1108 L CA -0.792 54.088 54.840 0.066 0.000 0.815 1108 L CB 1.868 43.950 42.059 0.038 0.000 1.247 1108 L HN 0.312 nan 8.230 nan 0.000 0.421 1109 V N 1.687 121.619 119.914 0.029 0.000 2.448 1109 V HA 0.350 4.470 4.120 0.000 0.000 0.295 1109 V C 0.122 176.223 176.094 0.012 0.000 1.025 1109 V CA -0.410 61.896 62.300 0.011 0.000 0.859 1109 V CB 1.983 33.804 31.823 -0.003 0.000 0.988 1109 V HN 0.745 nan 8.190 nan 0.000 0.431 1110 T N 3.114 117.671 114.554 0.005 0.000 2.744 1110 T HA 0.232 4.582 4.350 0.000 0.000 0.291 1110 T C 1.256 175.960 174.700 0.005 0.000 0.957 1110 T CA 0.149 62.249 62.100 0.001 0.000 1.002 1110 T CB 1.271 70.135 68.868 -0.008 0.000 0.919 1110 T HN 0.962 nan 8.240 nan 0.000 0.468 1111 T N 0.657 115.217 114.554 0.009 0.000 2.978 1111 T HA 0.488 4.838 4.350 0.000 0.000 0.262 1111 T C 0.725 175.433 174.700 0.013 0.000 1.063 1111 T CA 0.282 62.394 62.100 0.020 0.000 1.140 1111 T CB 0.172 69.058 68.868 0.029 0.000 0.886 1111 T HN 0.753 nan 8.240 nan 0.000 0.470 1112 A N -0.090 122.728 122.820 -0.004 0.000 2.586 1112 A HA 0.678 4.998 4.320 0.000 0.000 0.291 1112 A C -1.067 176.497 177.584 -0.034 0.000 1.062 1112 A CA -0.844 51.185 52.037 -0.013 0.000 0.666 1112 A CB 1.199 20.189 19.000 -0.017 0.000 1.281 1112 A HN 0.202 nan 8.150 nan 0.000 0.421 1113 S N -0.432 115.245 115.700 -0.038 0.000 2.536 1113 S HA 0.618 5.088 4.470 0.000 0.000 0.298 1113 S C -0.433 174.113 174.600 -0.090 0.000 1.083 1113 S CA -0.550 57.609 58.200 -0.070 0.000 0.995 1113 S CB 1.727 64.897 63.200 -0.049 0.000 1.058 1113 S HN 0.913 nan 8.310 nan 0.000 0.488 1114 V N 2.990 122.800 119.914 -0.174 0.000 2.508 1114 V HA 0.220 4.341 4.120 0.000 0.000 0.281 1114 V C 0.516 176.532 176.094 -0.130 0.000 1.041 1114 V CA -0.048 62.118 62.300 -0.224 0.000 1.016 1114 V CB 0.142 31.637 31.823 -0.545 0.000 0.984 1114 V HN 0.699 nan 8.190 nan 0.000 0.478 1115 R N 5.177 125.651 120.500 -0.043 0.000 2.870 1115 R HA 0.351 4.691 4.340 0.000 0.000 0.254 1115 R C -0.125 176.212 176.300 0.063 0.000 1.392 1115 R CA -0.158 55.955 56.100 0.022 0.000 1.322 1115 R CB 0.069 30.405 30.300 0.059 0.000 1.205 1115 R HN 0.659 nan 8.270 nan 0.000 0.597 1116 L N 2.451 123.715 121.223 0.068 0.000 2.928 1116 L HA 0.146 4.486 4.340 0.000 0.000 0.236 1116 L C 0.205 177.164 176.870 0.148 0.000 1.290 1116 L CA -0.213 54.728 54.840 0.169 0.000 1.099 1116 L CB -0.761 41.434 42.059 0.227 0.000 1.437 1116 L HN 0.521 nan 8.230 nan 0.000 0.493 1117 D N -1.676 118.794 120.400 0.116 0.000 2.714 1117 D HA 0.346 4.986 4.640 0.000 0.000 0.278 1117 D C 0.602 176.973 176.300 0.118 0.000 1.102 1117 D CA -0.254 53.809 54.000 0.105 0.000 1.108 1117 D CB 1.717 42.566 40.800 0.082 0.000 1.444 1117 D HN -0.076 nan 8.370 nan 0.000 0.568 1118 G N -1.070 107.804 108.800 0.123 0.000 2.768 1118 G HA2 0.268 4.228 3.960 0.000 0.000 0.201 1118 G HA3 0.268 4.228 3.960 0.000 0.000 0.201 1118 G C 1.279 176.313 174.900 0.222 0.000 1.089 1118 G CA 0.662 45.852 45.100 0.150 0.000 0.787 1118 G HN 0.621 nan 8.290 nan 0.000 0.547 1119 A N 1.845 124.778 122.820 0.189 0.000 1.972 1119 A HA -0.024 4.296 4.320 0.000 0.000 0.219 1119 A C 2.673 180.476 177.584 0.365 0.000 1.169 1119 A CA 2.501 54.674 52.037 0.227 0.000 0.635 1119 A CB -0.734 18.347 19.000 0.135 0.000 0.810 1119 A HN 0.784 nan 8.150 nan 0.000 0.446 1120 S N 0.247 116.113 115.700 0.278 0.000 2.400 1120 S HA -0.146 4.324 4.470 0.000 0.000 0.232 1120 S C 1.734 176.496 174.600 0.270 0.000 1.025 1120 S CA 1.542 59.918 58.200 0.294 0.000 0.993 1120 S CB -0.785 62.514 63.200 0.166 0.000 0.808 1120 S HN 0.460 nan 8.310 nan 0.000 0.478 1121 L N 0.477 121.806 121.223 0.177 0.000 2.362 1121 L HA -0.037 4.303 4.340 0.000 0.000 0.219 1121 L C 2.190 178.992 176.870 -0.113 0.000 1.134 1121 L CA 1.131 55.987 54.840 0.027 0.000 0.807 1121 L CB -0.605 41.431 42.059 -0.038 0.000 0.927 1121 L HN 0.381 nan 8.230 nan 0.000 0.447 1122 H N -2.005 116.979 119.070 -0.143 0.000 2.547 1122 H HA -0.000 4.556 4.556 0.000 0.000 0.272 1122 H C 1.390 176.362 175.328 -0.593 0.000 0.989 1122 H CA 1.065 56.870 56.048 -0.404 0.000 1.214 1122 H CB 0.085 29.507 29.762 -0.565 0.000 1.389 1122 H HN 0.251 nan 8.280 nan 0.000 0.577 1123 F N -0.829 119.132 119.950 0.018 0.000 2.653 1123 F HA 0.529 5.056 4.527 0.000 0.000 0.288 1123 F C 0.971 176.675 175.800 -0.161 0.000 1.121 1123 F CA 0.294 58.253 58.000 -0.068 0.000 1.384 1123 F CB 0.816 39.769 39.000 -0.078 0.000 1.115 1123 F HN 0.038 nan 8.300 nan 0.000 0.599 1124 A N -0.314 122.507 122.820 0.002 0.000 2.589 1124 A HA 0.649 4.969 4.320 0.000 0.000 0.296 1124 A C -2.829 174.751 177.584 -0.008 0.000 1.062 1124 A CA -1.529 50.438 52.037 -0.117 0.000 0.686 1124 A CB 0.491 19.243 19.000 -0.414 0.000 1.282 1124 A HN -0.203 nan 8.150 nan 0.000 0.404 1125 P HA 0.177 nan 4.420 nan 0.000 0.270 1125 P C 0.996 178.358 177.300 0.102 0.000 1.223 1125 P CA -0.323 62.804 63.100 0.044 0.000 0.785 1125 P CB 0.353 32.083 31.700 0.050 0.000 0.923 1126 M N 1.539 121.186 119.600 0.079 0.000 2.267 1126 M HA -0.192 4.289 4.480 0.000 0.000 0.263 1126 M C 1.253 177.619 176.300 0.111 0.000 1.063 1126 M CA 1.915 57.271 55.300 0.093 0.000 1.090 1126 M CB -1.068 31.571 32.600 0.066 0.000 1.392 1126 M HN 0.290 nan 8.290 nan 0.000 0.422 1127 E N -0.872 119.392 120.200 0.108 0.000 2.265 1127 E HA -0.064 4.286 4.350 0.000 0.000 0.196 1127 E C 0.190 176.858 176.600 0.113 0.000 0.996 1127 E CA 0.525 56.981 56.400 0.092 0.000 0.832 1127 E CB -0.409 29.338 29.700 0.078 0.000 0.756 1127 E HN 0.500 nan 8.360 nan 0.000 0.491 1128 F N 2.162 122.126 119.950 0.024 0.000 2.443 1128 F HA 0.205 4.732 4.527 0.000 0.000 0.353 1128 F C -2.034 173.780 175.800 0.024 0.000 1.101 1128 F CA -2.805 55.210 58.000 0.025 0.000 1.226 1128 F CB 0.663 39.682 39.000 0.032 0.000 1.140 1128 F HN -0.137 nan 8.300 nan 0.000 0.557 1129 P HA 0.188 nan 4.420 nan 0.000 0.285 1129 P C -1.342 175.968 177.300 0.017 0.000 1.259 1129 P CA -0.471 62.531 63.100 -0.163 0.000 0.794 1129 P CB 1.377 32.917 31.700 -0.266 0.000 0.940 1130 A N 3.786 126.650 122.820 0.074 0.000 3.026 1130 A HA 0.258 4.578 4.320 0.000 0.000 0.272 1130 A C 0.267 177.876 177.584 0.042 0.000 1.782 1130 A CA -0.229 51.864 52.037 0.093 0.000 1.451 1130 A CB -1.015 18.019 19.000 0.057 0.000 1.081 1130 A HN 0.457 nan 8.150 nan 0.000 0.611 1131 V N 1.763 121.704 119.914 0.044 0.000 2.547 1131 V HA 0.712 4.832 4.120 0.000 0.000 0.299 1131 V C 0.594 176.715 176.094 0.045 0.000 1.040 1131 V CA -0.240 62.071 62.300 0.018 0.000 0.913 1131 V CB 1.503 33.309 31.823 -0.028 0.000 0.992 1131 V HN 0.904 nan 8.190 nan 0.000 0.449 1132 A N 4.169 127.013 122.820 0.041 0.000 2.351 1132 A HA 0.417 4.737 4.320 0.000 0.000 0.257 1132 A C 0.021 177.650 177.584 0.074 0.000 1.087 1132 A CA -0.241 51.826 52.037 0.050 0.000 0.798 1132 A CB 0.218 19.238 19.000 0.035 0.000 1.033 1132 A HN 1.030 nan 8.150 nan 0.000 0.488 1133 D N 0.408 120.855 120.400 0.078 0.000 2.424 1133 D HA 0.079 4.719 4.640 0.000 0.000 0.244 1133 D C 0.684 177.054 176.300 0.116 0.000 1.134 1133 D CA 0.019 54.081 54.000 0.103 0.000 0.881 1133 D CB 0.150 41.003 40.800 0.088 0.000 1.191 1133 D HN 0.391 nan 8.370 nan 0.000 0.445 1134 F N 4.036 123.996 119.950 0.017 0.000 2.134 1134 F HA -0.124 4.403 4.527 0.000 0.000 0.299 1134 F C 2.040 177.848 175.800 0.012 0.000 1.097 1134 F CA 1.794 59.800 58.000 0.011 0.000 1.264 1134 F CB -0.367 38.637 39.000 0.007 0.000 1.001 1134 F HN 0.494 nan 8.300 nan 0.000 0.479 1135 A N -0.681 122.122 122.820 -0.029 0.000 1.933 1135 A HA -0.193 4.127 4.320 0.000 0.000 0.218 1135 A C 2.344 179.836 177.584 -0.153 0.000 1.175 1135 A CA 1.732 53.692 52.037 -0.128 0.000 0.628 1135 A CB -1.638 17.368 19.000 0.011 0.000 0.814 1135 A HN 0.565 nan 8.150 nan 0.000 0.444 1136 C N -1.218 118.035 119.300 -0.078 0.000 2.453 1136 C HA -0.058 4.402 4.460 0.000 0.000 0.277 1136 C C 3.048 177.981 174.990 -0.095 0.000 1.262 1136 C CA 1.491 60.475 59.018 -0.057 0.000 1.718 1136 C CB -1.437 26.301 27.740 -0.003 0.000 2.031 1136 C HN 0.643 nan 8.230 nan 0.000 0.480 1137 T N 0.617 115.099 114.554 -0.120 0.000 2.746 1137 T HA -0.165 4.185 4.350 0.000 0.000 0.267 1137 T C 1.803 176.381 174.700 -0.202 0.000 1.039 1137 T CA 2.172 64.195 62.100 -0.127 0.000 1.142 1137 T CB -0.553 68.259 68.868 -0.093 0.000 0.866 1137 T HN 0.583 nan 8.240 nan 0.000 0.444 1138 T N 2.068 116.396 114.554 -0.377 0.000 2.684 1138 T HA -0.069 4.281 4.350 0.000 0.000 0.267 1138 T C 2.416 176.994 174.700 -0.203 0.000 1.036 1138 T CA 1.264 63.138 62.100 -0.377 0.000 1.148 1138 T CB -0.635 67.866 68.868 -0.612 0.000 0.863 1138 T HN 0.442 nan 8.240 nan 0.000 0.436 1139 A N 1.051 123.770 122.820 -0.168 0.000 1.908 1139 A HA -0.040 4.280 4.320 0.000 0.000 0.218 1139 A C 2.309 179.847 177.584 -0.076 0.000 1.181 1139 A CA 1.371 53.348 52.037 -0.100 0.000 0.627 1139 A CB -0.860 18.094 19.000 -0.076 0.000 0.818 1139 A HN 0.485 nan 8.150 nan 0.000 0.445 1140 L N -0.819 120.359 121.223 -0.075 0.000 2.072 1140 L HA -0.124 4.216 4.340 0.000 0.000 0.205 1140 L C 2.511 179.350 176.870 -0.052 0.000 1.079 1140 L CA 0.894 55.704 54.840 -0.051 0.000 0.752 1140 L CB -0.475 41.561 42.059 -0.039 0.000 0.906 1140 L HN 0.235 nan 8.230 nan 0.000 0.436 1141 V N -0.153 119.720 119.914 -0.068 0.000 2.343 1141 V HA -0.262 3.858 4.120 0.000 0.000 0.247 1141 V C 2.337 178.397 176.094 -0.058 0.000 1.051 1141 V CA 1.783 64.047 62.300 -0.060 0.000 1.036 1141 V CB -0.472 31.312 31.823 -0.066 0.000 0.654 1141 V HN 0.463 nan 8.190 nan 0.000 0.451 1142 E N 0.261 120.422 120.200 -0.064 0.000 2.107 1142 E HA -0.124 4.226 4.350 0.000 0.000 0.191 1142 E C 2.327 178.900 176.600 -0.045 0.000 0.982 1142 E CA 1.142 57.510 56.400 -0.053 0.000 0.809 1142 E CB -0.302 29.365 29.700 -0.055 0.000 0.756 1142 E HN 0.597 nan 8.360 nan 0.000 0.459 1143 A N 1.584 124.378 122.820 -0.044 0.000 1.933 1143 A HA -0.092 4.228 4.320 0.000 0.000 0.218 1143 A C 2.376 179.938 177.584 -0.037 0.000 1.175 1143 A CA 1.576 53.592 52.037 -0.036 0.000 0.628 1143 A CB -0.529 18.453 19.000 -0.030 0.000 0.814 1143 A HN 0.284 nan 8.150 nan 0.000 0.444 1144 A N 0.088 122.884 122.820 -0.041 0.000 1.858 1144 A HA -0.172 4.148 4.320 0.000 0.000 0.216 1144 A C 2.153 179.703 177.584 -0.057 0.000 1.190 1144 A CA 1.971 53.980 52.037 -0.047 0.000 0.617 1144 A CB -0.532 18.441 19.000 -0.045 0.000 0.827 1144 A HN 0.542 nan 8.150 nan 0.000 0.443 1145 K N 0.510 120.878 120.400 -0.053 0.000 2.074 1145 K HA -0.207 4.113 4.320 0.000 0.000 0.209 1145 K C 2.238 178.809 176.600 -0.049 0.000 1.048 1145 K CA 2.130 58.386 56.287 -0.052 0.000 0.926 1145 K CB -0.275 32.199 32.500 -0.044 0.000 0.713 1145 K HN 0.587 nan 8.250 nan 0.000 0.444 1146 S N 1.227 116.900 115.700 -0.044 0.000 2.400 1146 S HA -0.168 4.302 4.470 0.000 0.000 0.232 1146 S C 1.937 176.510 174.600 -0.046 0.000 1.025 1146 S CA 1.284 59.461 58.200 -0.039 0.000 0.993 1146 S CB -0.711 62.470 63.200 -0.032 0.000 0.808 1146 S HN 0.574 nan 8.310 nan 0.000 0.478 1147 I N -2.523 118.012 120.570 -0.059 0.000 3.875 1147 I HA 0.582 4.752 4.170 0.000 0.000 0.329 1147 I C 1.282 177.334 176.117 -0.109 0.000 1.295 1147 I CA 0.149 61.401 61.300 -0.080 0.000 1.129 1147 I CB -0.344 37.602 38.000 -0.090 0.000 1.008 1147 I HN 0.357 nan 8.210 nan 0.000 0.413 1148 G N 1.490 110.237 108.800 -0.089 0.000 2.147 1148 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 1148 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 1148 G C 0.397 175.234 174.900 -0.106 0.000 1.005 1148 G CA 0.016 45.063 45.100 -0.088 0.000 0.713 1148 G HN 0.967 nan 8.290 nan 0.000 0.515 1149 A N -0.085 122.666 122.820 -0.114 0.000 2.407 1149 A HA 0.656 4.976 4.320 0.000 0.000 0.248 1149 A C 0.835 178.361 177.584 -0.098 0.000 1.082 1149 A CA 0.971 52.941 52.037 -0.112 0.000 0.785 1149 A CB 0.395 19.338 19.000 -0.095 0.000 1.020 1149 A HN 0.788 nan 8.150 nan 0.000 0.489 1150 T N 2.880 117.378 114.554 -0.093 0.000 2.737 1150 T HA 0.426 4.776 4.350 0.000 0.000 0.296 1150 T C 0.057 174.625 174.700 -0.221 0.000 0.922 1150 T CA 0.442 62.460 62.100 -0.136 0.000 1.079 1150 T CB 0.057 68.871 68.868 -0.091 0.000 0.892 1150 T HN 0.636 nan 8.240 nan 0.000 0.514 1151 T N 4.667 119.045 114.554 -0.293 0.000 2.829 1151 T HA 0.393 4.743 4.350 0.000 0.000 0.280 1151 T C -0.568 173.885 174.700 -0.411 0.000 0.999 1151 T CA -0.790 61.156 62.100 -0.257 0.000 0.983 1151 T CB 0.818 69.612 68.868 -0.123 0.000 0.968 1151 T HN 0.520 nan 8.240 nan 0.000 0.446 1152 H N 1.195 120.266 119.070 0.002 0.000 2.489 1152 H HA 0.565 5.121 4.556 0.000 0.000 0.343 1152 H C -0.969 174.363 175.328 0.006 0.000 1.086 1152 H CA -0.554 55.503 56.048 0.015 0.000 1.198 1152 H CB 1.816 31.582 29.762 0.006 0.000 1.490 1152 H HN 0.268 nan 8.280 nan 0.000 0.504 1153 V N 2.456 122.439 119.914 0.116 0.000 2.444 1153 V HA 0.695 4.815 4.120 0.000 0.000 0.294 1153 V C 0.501 176.633 176.094 0.063 0.000 1.022 1153 V CA -0.223 62.115 62.300 0.063 0.000 0.850 1153 V CB 1.364 33.208 31.823 0.035 0.000 0.992 1153 V HN 1.106 nan 8.190 nan 0.000 0.426 1154 G N 3.355 112.180 108.800 0.042 0.000 2.399 1154 G HA2 0.380 4.340 3.960 0.000 0.000 0.256 1154 G HA3 0.380 4.340 3.960 0.000 0.000 0.256 1154 G C -1.445 173.456 174.900 0.002 0.000 1.236 1154 G CA -0.381 44.736 45.100 0.028 0.000 0.914 1154 G HN 0.499 nan 8.290 nan 0.000 0.482 1155 V N 0.905 120.811 119.914 -0.015 0.000 2.509 1155 V HA 0.648 4.768 4.120 0.000 0.000 0.284 1155 V C 0.327 176.368 176.094 -0.088 0.000 1.047 1155 V CA -0.080 62.191 62.300 -0.048 0.000 0.952 1155 V CB 1.313 33.105 31.823 -0.052 0.000 0.988 1155 V HN 0.774 nan 8.190 nan 0.000 0.469 1156 T N 3.425 117.914 114.554 -0.107 0.000 2.885 1156 T HA 0.680 5.030 4.350 0.000 0.000 0.285 1156 T C -0.128 174.444 174.700 -0.213 0.000 1.019 1156 T CA -0.308 61.706 62.100 -0.143 0.000 1.010 1156 T CB 1.693 70.509 68.868 -0.087 0.000 1.022 1156 T HN 0.906 nan 8.240 nan 0.000 0.466 1157 A N 1.922 124.564 122.820 -0.296 0.000 2.260 1157 A HA 0.649 4.969 4.320 0.000 0.000 0.308 1157 A C 0.211 177.728 177.584 -0.112 0.000 1.254 1157 A CA -0.508 51.315 52.037 -0.356 0.000 0.874 1157 A CB 0.576 19.177 19.000 -0.666 0.000 1.153 1157 A HN 0.621 nan 8.150 nan 0.000 0.527 1158 S N 1.947 117.595 115.700 -0.087 0.000 2.520 1158 S HA 0.534 5.004 4.470 0.000 0.000 0.324 1158 S C -0.123 174.483 174.600 0.010 0.000 1.069 1158 S CA -0.315 57.875 58.200 -0.016 0.000 1.121 1158 S CB 0.359 63.547 63.200 -0.019 0.000 0.971 1158 S HN 0.987 nan 8.310 nan 0.000 0.463 1159 S N 3.236 118.943 115.700 0.013 0.000 2.501 1159 S HA 0.374 4.844 4.470 0.000 0.000 0.301 1159 S C 0.395 174.983 174.600 -0.021 0.000 1.096 1159 S CA -0.617 57.570 58.200 -0.021 0.000 1.063 1159 S CB 1.255 64.374 63.200 -0.135 0.000 1.042 1159 S HN 0.694 nan 8.310 nan 0.000 0.494 1160 D N 1.934 122.333 120.400 -0.002 0.000 2.371 1160 D HA 0.107 4.747 4.640 0.000 0.000 0.221 1160 D C 0.712 177.008 176.300 -0.006 0.000 0.986 1160 D CA 0.825 54.834 54.000 0.016 0.000 0.899 1160 D CB 0.182 41.013 40.800 0.051 0.000 0.902 1160 D HN 0.723 nan 8.370 nan 0.000 0.530 1161 T N -4.108 110.405 114.554 -0.069 0.000 2.906 1161 T HA 0.288 4.638 4.350 0.000 0.000 0.295 1161 T C 0.488 175.126 174.700 -0.103 0.000 1.075 1161 T CA -0.878 61.193 62.100 -0.050 0.000 1.005 1161 T CB 1.166 69.997 68.868 -0.061 0.000 1.136 1161 T HN -0.119 nan 8.240 nan 0.000 0.498 1162 F N 0.032 119.857 119.950 -0.209 0.000 2.416 1162 F HA 0.200 4.727 4.527 0.000 0.000 0.296 1162 F C 0.976 176.437 175.800 -0.565 0.000 1.099 1162 F CA 0.723 58.479 58.000 -0.407 0.000 1.427 1162 F CB 0.002 38.707 39.000 -0.493 0.000 1.079 1162 F HN 0.687 nan 8.300 nan 0.000 0.536 1163 Y N 0.393 120.627 120.300 -0.109 0.000 2.344 1163 Y HA 0.157 4.707 4.550 0.000 0.000 0.261 1163 Y C -0.542 175.170 175.900 -0.313 0.000 1.080 1163 Y CA 0.300 58.295 58.100 -0.174 0.000 1.151 1163 Y CB -1.834 36.619 38.460 -0.012 0.000 1.059 1163 Y HN -0.225 nan 8.280 nan 0.000 0.490 1164 P HA -0.069 nan 4.420 nan 0.000 0.219 1164 P C 1.475 178.463 177.300 -0.521 0.000 1.150 1164 P CA 2.078 65.034 63.100 -0.241 0.000 0.814 1164 P CB -0.256 31.376 31.700 -0.112 0.000 0.787 1165 G N -0.144 108.224 108.800 -0.722 0.000 2.509 1165 G HA2 -0.188 3.772 3.960 0.000 0.000 0.218 1165 G HA3 -0.188 3.772 3.960 0.000 0.000 0.218 1165 G C 1.294 175.686 174.900 -0.847 0.000 1.124 1165 G CA 0.243 44.614 45.100 -1.216 0.000 0.776 1165 G HN 0.358 nan 8.290 nan 0.000 0.547 1166 Q N -0.459 118.844 119.800 -0.828 0.000 2.188 1166 Q HA 0.194 4.534 4.340 0.000 0.000 0.212 1166 Q C 0.033 175.676 176.000 -0.594 0.000 0.846 1166 Q CA -0.278 54.799 55.803 -1.210 0.000 0.989 1166 Q CB 0.433 28.381 28.738 -1.317 0.000 1.114 1166 Q HN 0.603 nan 8.270 nan 0.000 0.488 1167 E N 1.832 121.802 120.200 -0.383 0.000 2.199 1167 E HA -0.244 4.106 4.350 0.000 0.000 0.208 1167 E C -0.951 175.441 176.600 -0.346 0.000 1.310 1167 E CA 0.135 56.361 56.400 -0.290 0.000 0.709 1167 E CB -0.319 29.358 29.700 -0.039 0.000 1.127 1167 E HN 0.329 nan 8.360 nan 0.000 0.354 1168 R N 0.279 120.570 120.500 -0.349 0.000 2.297 1168 R HA 0.185 4.525 4.340 0.000 0.000 0.308 1168 R C 0.199 176.343 176.300 -0.259 0.000 1.029 1168 R CA -0.192 55.795 56.100 -0.188 0.000 0.929 1168 R CB 0.490 30.754 30.300 -0.059 0.000 1.046 1168 R HN 0.228 nan 8.270 nan 0.000 0.461 1169 Y N -0.298 120.031 120.300 0.049 0.000 2.442 1169 Y HA 0.085 4.635 4.550 0.000 0.000 0.250 1169 Y C 0.246 176.171 175.900 0.041 0.000 1.113 1169 Y CA -0.140 57.984 58.100 0.040 0.000 1.273 1169 Y CB 0.655 39.130 38.460 0.024 0.000 1.138 1169 Y HN 0.447 nan 8.280 nan 0.000 0.522 1170 D N 1.580 122.091 120.400 0.186 0.000 2.688 1170 D HA 0.090 4.730 4.640 0.000 0.000 0.228 1170 D C 0.405 176.769 176.300 0.105 0.000 1.116 1170 D CA 0.348 54.432 54.000 0.139 0.000 1.023 1170 D CB -0.164 40.719 40.800 0.138 0.000 1.100 1170 D HN 0.260 nan 8.370 nan 0.000 0.487 1171 T N -3.386 111.203 114.554 0.059 0.000 2.831 1171 T HA 0.161 4.511 4.350 0.000 0.000 0.287 1171 T C 1.024 175.734 174.700 0.017 0.000 1.070 1171 T CA -0.820 61.270 62.100 -0.016 0.000 1.010 1171 T CB 1.110 69.948 68.868 -0.051 0.000 1.264 1171 T HN 0.028 nan 8.240 nan 0.000 0.532 1172 Y N 1.743 121.985 120.300 -0.097 0.000 2.081 1172 Y HA -0.149 4.401 4.550 0.000 0.000 0.280 1172 Y C 2.734 178.619 175.900 -0.025 0.000 1.163 1172 Y CA 2.808 60.872 58.100 -0.059 0.000 1.135 1172 Y CB -0.667 37.749 38.460 -0.073 0.000 0.970 1172 Y HN 0.749 nan 8.280 nan 0.000 0.498 1173 S N -1.183 114.397 115.700 -0.200 0.000 2.458 1173 S HA 0.173 4.643 4.470 0.000 0.000 0.223 1173 S C 1.903 176.428 174.600 -0.124 0.000 1.019 1173 S CA 0.587 58.630 58.200 -0.262 0.000 0.937 1173 S CB -0.594 62.564 63.200 -0.069 0.000 0.788 1173 S HN 1.034 nan 8.310 nan 0.000 0.511 1174 G N 1.692 110.474 108.800 -0.030 0.000 2.166 1174 G HA2 -0.336 3.624 3.960 0.000 0.000 0.260 1174 G HA3 -0.336 3.624 3.960 0.000 0.000 0.260 1174 G C 0.027 175.027 174.900 0.168 0.000 0.986 1174 G CA 0.545 45.690 45.100 0.076 0.000 0.683 1174 G HN 0.879 nan 8.290 nan 0.000 0.527 1175 R N -0.546 120.013 120.500 0.098 0.000 2.589 1175 R HA 0.680 5.020 4.340 0.000 0.000 0.293 1175 R C -0.962 175.381 176.300 0.071 0.000 0.963 1175 R CA -0.666 55.507 56.100 0.120 0.000 0.905 1175 R CB 1.818 32.154 30.300 0.061 0.000 1.144 1175 R HN 0.113 nan 8.270 nan 0.000 0.459 1176 V N 4.745 124.722 119.914 0.106 0.000 2.540 1176 V HA 0.239 4.359 4.120 0.000 0.000 0.302 1176 V C 0.058 176.217 176.094 0.108 0.000 1.035 1176 V CA -0.885 61.430 62.300 0.025 0.000 0.873 1176 V CB 1.709 33.448 31.823 -0.140 0.000 0.992 1176 V HN 0.685 nan 8.190 nan 0.000 0.428 1177 V N 5.951 125.940 119.914 0.125 0.000 2.999 1177 V HA 0.071 4.191 4.120 0.000 0.000 0.307 1177 V C 1.858 178.014 176.094 0.104 0.000 1.084 1177 V CA 0.776 63.148 62.300 0.119 0.000 1.155 1177 V CB 0.966 32.872 31.823 0.140 0.000 0.975 1177 V HN 0.986 nan 8.190 nan 0.000 0.490 1178 R N 3.738 124.270 120.500 0.053 0.000 2.134 1178 R HA -0.246 4.095 4.340 0.000 0.000 0.248 1178 R C 2.274 178.553 176.300 -0.035 0.000 1.143 1178 R CA 2.617 58.727 56.100 0.017 0.000 0.957 1178 R CB -0.442 29.857 30.300 -0.001 0.000 0.867 1178 R HN 0.843 nan 8.270 nan 0.000 0.441 1179 R N -0.653 119.784 120.500 -0.105 0.000 2.133 1179 R HA -0.187 4.153 4.340 0.000 0.000 0.247 1179 R C 1.301 177.341 176.300 -0.432 0.000 1.151 1179 R CA 2.223 58.130 56.100 -0.320 0.000 0.971 1179 R CB -0.256 29.749 30.300 -0.492 0.000 0.866 1179 R HN 0.379 nan 8.270 nan 0.000 0.447 1180 F N 0.148 120.114 119.950 0.026 0.000 2.678 1180 F HA 0.276 4.803 4.527 0.000 0.000 0.305 1180 F C 0.211 176.015 175.800 0.007 0.000 1.090 1180 F CA -0.531 57.483 58.000 0.023 0.000 1.272 1180 F CB 0.521 39.536 39.000 0.025 0.000 1.060 1180 F HN -0.264 nan 8.300 nan 0.000 0.576 1181 K N 0.773 121.259 120.400 0.143 0.000 2.447 1181 K HA 0.274 4.594 4.320 0.000 0.000 0.281 1181 K C 1.183 177.830 176.600 0.079 0.000 1.031 1181 K CA 0.794 57.167 56.287 0.145 0.000 1.019 1181 K CB 0.228 32.798 32.500 0.116 0.000 0.918 1181 K HN 0.329 nan 8.250 nan 0.000 0.476 1182 G N 1.864 110.725 108.800 0.103 0.000 2.168 1182 G HA2 -0.355 3.605 3.960 0.000 0.000 0.263 1182 G HA3 -0.355 3.605 3.960 0.000 0.000 0.263 1182 G C 0.974 175.837 174.900 -0.061 0.000 0.977 1182 G CA 0.814 45.930 45.100 0.026 0.000 0.659 1182 G HN 0.689 nan 8.290 nan 0.000 0.533 1183 S N -0.754 114.919 115.700 -0.045 0.000 2.387 1183 S HA 0.080 4.550 4.470 0.000 0.000 0.226 1183 S C 2.256 176.662 174.600 -0.325 0.000 1.026 1183 S CA 1.535 59.580 58.200 -0.258 0.000 0.972 1183 S CB -0.275 62.953 63.200 0.047 0.000 0.814 1183 S HN 0.602 nan 8.310 nan 0.000 0.477 1184 M N 1.710 121.351 119.600 0.067 0.000 2.080 1184 M HA -0.145 4.335 4.480 0.000 0.000 0.260 1184 M C 2.429 178.771 176.300 0.070 0.000 1.068 1184 M CA 2.203 57.634 55.300 0.217 0.000 1.109 1184 M CB -0.304 32.467 32.600 0.286 0.000 1.342 1184 M HN 0.563 nan 8.290 nan 0.000 0.405 1185 E N 0.019 120.227 120.200 0.013 0.000 2.110 1185 E HA -0.248 4.102 4.350 0.000 0.000 0.193 1185 E C 1.578 178.145 176.600 -0.054 0.000 0.988 1185 E CA 1.713 58.111 56.400 -0.004 0.000 0.804 1185 E CB -0.039 29.658 29.700 -0.006 0.000 0.745 1185 E HN 0.658 nan 8.360 nan 0.000 0.458 1186 E N -0.231 119.862 120.200 -0.178 0.000 2.047 1186 E HA -0.174 4.176 4.350 0.000 0.000 0.191 1186 E C 1.826 178.349 176.600 -0.129 0.000 0.987 1186 E CA 1.479 57.730 56.400 -0.248 0.000 0.799 1186 E CB -0.255 29.161 29.700 -0.475 0.000 0.752 1186 E HN 0.476 nan 8.360 nan 0.000 0.449 1187 W N 1.434 122.746 121.300 0.019 0.000 2.363 1187 W HA -0.163 4.497 4.660 0.000 0.000 0.296 1187 W C 2.451 178.942 176.519 -0.046 0.000 1.212 1187 W CA 0.238 57.567 57.345 -0.026 0.000 1.260 1187 W CB -0.143 29.267 29.460 -0.085 0.000 1.131 1187 W HN 0.098 nan 8.180 nan 0.000 0.530 1188 Q N 0.490 120.389 119.800 0.165 0.000 2.061 1188 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 1188 Q C 2.508 178.552 176.000 0.073 0.000 0.984 1188 Q CA 1.836 57.692 55.803 0.088 0.000 0.846 1188 Q CB -0.650 28.125 28.738 0.062 0.000 0.902 1188 Q HN 0.325 nan 8.270 nan 0.000 0.421 1189 A N 0.469 123.322 122.820 0.055 0.000 2.019 1189 A HA -0.119 4.201 4.320 0.000 0.000 0.219 1189 A C 1.830 179.446 177.584 0.054 0.000 1.164 1189 A CA 1.143 53.203 52.037 0.038 0.000 0.644 1189 A CB -0.340 18.667 19.000 0.012 0.000 0.805 1189 A HN 0.312 nan 8.150 nan 0.000 0.449 1190 M N -1.292 118.363 119.600 0.093 0.000 2.561 1190 M HA 0.185 4.665 4.480 0.000 0.000 0.238 1190 M C 1.256 177.610 176.300 0.090 0.000 1.131 1190 M CA 0.720 56.085 55.300 0.108 0.000 1.046 1190 M CB 0.249 32.962 32.600 0.188 0.000 1.532 1190 M HN 0.591 nan 8.290 nan 0.000 0.497 1191 G N 0.896 109.742 108.800 0.078 0.000 2.136 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 0.022 174.945 174.900 0.039 0.000 0.989 1191 G CA -0.293 44.843 45.100 0.060 0.000 0.682 1191 G HN 0.310 nan 8.290 nan 0.000 0.522 1192 V N 1.581 121.515 119.914 0.035 0.000 2.585 1192 V HA 0.228 4.348 4.120 0.000 0.000 0.296 1192 V C 1.851 177.894 176.094 -0.086 0.000 1.035 1192 V CA 0.955 63.228 62.300 -0.045 0.000 1.084 1192 V CB 1.276 33.045 31.823 -0.089 0.000 0.953 1192 V HN 0.403 nan 8.190 nan 0.000 0.483 1193 M N 3.236 122.769 119.600 -0.112 0.000 2.287 1193 M HA 0.100 4.580 4.480 0.000 0.000 0.266 1193 M C 0.631 176.832 176.300 -0.165 0.000 1.079 1193 M CA 1.043 56.267 55.300 -0.127 0.000 1.146 1193 M CB -0.001 32.541 32.600 -0.097 0.000 1.374 1193 M HN 0.959 nan 8.290 nan 0.000 0.435 1194 N N -1.801 116.776 118.700 -0.205 0.000 3.185 1194 N HA 0.138 4.878 4.740 0.000 0.000 0.238 1194 N C -2.006 173.343 175.510 -0.269 0.000 1.451 1194 N CA -0.668 52.267 53.050 -0.191 0.000 0.888 1194 N CB 1.098 39.530 38.487 -0.092 0.000 1.413 1194 N HN -0.092 nan 8.380 nan 0.000 0.511 1195 Y N -0.227 120.015 120.300 -0.096 0.000 2.420 1195 Y HA 0.525 5.075 4.550 0.000 0.000 0.334 1195 Y C 0.442 176.285 175.900 -0.096 0.000 1.094 1195 Y CA -0.082 57.945 58.100 -0.122 0.000 1.126 1195 Y CB 1.586 39.951 38.460 -0.159 0.000 1.217 1195 Y HN 0.811 nan 8.280 nan 0.000 0.462 1196 E N -0.293 119.965 120.200 0.096 0.000 2.368 1196 E HA 0.511 4.861 4.350 0.000 0.000 0.257 1196 E C -0.989 175.632 176.600 0.037 0.000 1.022 1196 E CA -0.737 55.696 56.400 0.054 0.000 0.886 1196 E CB 1.124 30.844 29.700 0.033 0.000 1.740 1196 E HN 0.460 nan 8.360 nan 0.000 0.456 1197 M N -0.731 118.888 119.600 0.031 0.000 2.268 1197 M HA 0.337 4.817 4.480 0.000 0.000 0.355 1197 M C -0.022 176.289 176.300 0.019 0.000 0.938 1197 M CA 0.202 55.516 55.300 0.023 0.000 1.025 1197 M CB 0.739 33.359 32.600 0.034 0.000 1.773 1197 M HN 0.480 nan 8.290 nan 0.000 0.613 1198 E N -0.293 119.915 120.200 0.014 0.000 2.474 1198 E HA 0.071 4.421 4.350 0.000 0.000 0.215 1198 E C 1.844 178.440 176.600 -0.006 0.000 0.867 1198 E CA 0.620 57.024 56.400 0.007 0.000 1.135 1198 E CB 0.429 30.134 29.700 0.009 0.000 1.147 1198 E HN 0.313 nan 8.360 nan 0.000 0.534 1199 S N 0.634 116.330 115.700 -0.006 0.000 2.406 1199 S HA -0.006 4.464 4.470 0.000 0.000 0.228 1199 S C 2.197 176.788 174.600 -0.015 0.000 1.020 1199 S CA 0.782 58.973 58.200 -0.014 0.000 0.965 1199 S CB -0.138 63.055 63.200 -0.012 0.000 0.798 1199 S HN 0.210 nan 8.310 nan 0.000 0.488 1200 A N 1.818 124.636 122.820 -0.003 0.000 1.908 1200 A HA -0.051 4.269 4.320 0.000 0.000 0.218 1200 A C 2.425 180.018 177.584 0.014 0.000 1.181 1200 A CA 2.209 54.255 52.037 0.014 0.000 0.627 1200 A CB -1.695 17.323 19.000 0.029 0.000 0.818 1200 A HN 0.569 nan 8.150 nan 0.000 0.445 1201 T N -0.037 114.519 114.554 0.002 0.000 2.701 1201 T HA -0.114 4.236 4.350 0.000 0.000 0.263 1201 T C 1.883 176.496 174.700 -0.146 0.000 1.040 1201 T CA 1.472 63.553 62.100 -0.032 0.000 1.147 1201 T CB -0.453 68.409 68.868 -0.009 0.000 0.865 1201 T HN 0.356 nan 8.240 nan 0.000 0.426 1202 L N 1.107 122.250 121.223 -0.134 0.000 1.990 1202 L HA -0.061 4.279 4.340 0.000 0.000 0.213 1202 L C 2.163 178.931 176.870 -0.169 0.000 1.072 1202 L CA 1.781 56.506 54.840 -0.193 0.000 0.755 1202 L CB -0.737 41.247 42.059 -0.126 0.000 0.889 1202 L HN 0.260 nan 8.230 nan 0.000 0.432 1203 L N -1.488 119.689 121.223 -0.077 0.000 2.072 1203 L HA -0.147 4.193 4.340 0.000 0.000 0.205 1203 L C 2.356 179.229 176.870 0.006 0.000 1.079 1203 L CA 1.550 56.376 54.840 -0.023 0.000 0.752 1203 L CB -1.108 40.959 42.059 0.013 0.000 0.906 1203 L HN 0.279 nan 8.230 nan 0.000 0.436 1204 T N 0.785 115.345 114.554 0.011 0.000 2.746 1204 T HA -0.200 4.150 4.350 0.000 0.000 0.267 1204 T C 1.879 176.526 174.700 -0.087 0.000 1.039 1204 T CA 1.908 64.045 62.100 0.062 0.000 1.142 1204 T CB -0.218 68.707 68.868 0.096 0.000 0.866 1204 T HN 0.427 nan 8.240 nan 0.000 0.444 1205 M N 0.175 119.606 119.600 -0.282 0.000 2.175 1205 M HA 0.009 4.489 4.480 0.000 0.000 0.264 1205 M C 2.311 178.426 176.300 -0.307 0.000 1.063 1205 M CA 1.408 56.392 55.300 -0.526 0.000 1.119 1205 M CB -1.199 30.650 32.600 -1.252 0.000 1.377 1205 M HN 0.169 nan 8.290 nan 0.000 0.415 1206 C N 1.540 120.703 119.300 -0.229 0.000 2.476 1206 C HA 0.103 4.563 4.460 0.000 0.000 0.278 1206 C C 3.303 178.292 174.990 -0.002 0.000 1.274 1206 C CA 1.107 60.057 59.018 -0.112 0.000 1.713 1206 C CB -1.206 26.486 27.740 -0.081 0.000 2.039 1206 C HN 0.758 nan 8.230 nan 0.000 0.484 1207 A N 0.916 123.770 122.820 0.057 0.000 2.015 1207 A HA -0.109 4.211 4.320 0.000 0.000 0.219 1207 A C 2.148 179.848 177.584 0.193 0.000 1.163 1207 A CA 2.043 54.189 52.037 0.181 0.000 0.646 1207 A CB -0.527 18.667 19.000 0.324 0.000 0.806 1207 A HN 0.712 nan 8.150 nan 0.000 0.448 1208 S N -2.001 113.697 115.700 -0.002 0.000 2.556 1208 S HA 0.169 4.639 4.470 0.000 0.000 0.216 1208 S C 0.980 175.544 174.600 -0.060 0.000 0.970 1208 S CA 0.196 58.299 58.200 -0.162 0.000 0.912 1208 S CB 0.107 63.005 63.200 -0.503 0.000 0.790 1208 S HN 0.612 nan 8.310 nan 0.000 0.504 1209 Q N 0.357 120.146 119.800 -0.018 0.000 2.112 1209 Q HA 0.374 4.714 4.340 0.000 0.000 0.222 1209 Q C 0.699 176.718 176.000 0.032 0.000 0.798 1209 Q CA 0.081 55.886 55.803 0.003 0.000 1.060 1209 Q CB 1.020 29.749 28.738 -0.014 0.000 1.184 1209 Q HN 0.643 nan 8.270 nan 0.000 0.475 1210 G N 1.178 110.008 108.800 0.048 0.000 2.153 1210 G HA2 -0.272 3.688 3.960 0.000 0.000 0.252 1210 G HA3 -0.272 3.688 3.960 0.000 0.000 0.252 1210 G C -0.065 174.879 174.900 0.073 0.000 0.994 1210 G CA 0.201 45.337 45.100 0.061 0.000 0.698 1210 G HN 0.267 nan 8.290 nan 0.000 0.521 1211 L N -0.684 120.588 121.223 0.081 0.000 2.334 1211 L HA 0.704 5.044 4.340 0.000 0.000 0.272 1211 L C 0.891 177.837 176.870 0.127 0.000 1.020 1211 L CA -1.211 53.705 54.840 0.126 0.000 0.812 1211 L CB 1.348 43.514 42.059 0.178 0.000 1.264 1211 L HN 0.028 nan 8.230 nan 0.000 0.439 1212 R N 1.283 121.872 120.500 0.149 0.000 2.346 1212 R HA 0.794 5.134 4.340 0.000 0.000 0.311 1212 R C -0.821 175.581 176.300 0.169 0.000 0.983 1212 R CA -0.527 55.649 56.100 0.126 0.000 0.880 1212 R CB 1.769 32.121 30.300 0.087 0.000 1.100 1212 R HN 0.737 nan 8.270 nan 0.000 0.453 1213 A N 1.341 124.235 122.820 0.123 0.000 2.515 1213 A HA 0.841 5.161 4.320 0.000 0.000 0.298 1213 A C -0.810 176.817 177.584 0.072 0.000 1.059 1213 A CA -0.637 51.474 52.037 0.123 0.000 0.698 1213 A CB 2.239 21.288 19.000 0.081 0.000 1.289 1213 A HN 0.768 nan 8.150 nan 0.000 0.404 1214 G N -0.344 108.494 108.800 0.064 0.000 2.694 1214 G HA2 0.682 4.643 3.960 0.000 0.000 0.290 1214 G HA3 0.682 4.643 3.960 0.000 0.000 0.290 1214 G C -1.167 173.752 174.900 0.031 0.000 1.386 1214 G CA -0.436 44.683 45.100 0.033 0.000 0.872 1214 G HN 1.155 nan 8.290 nan 0.000 0.475 1215 M N 1.065 120.675 119.600 0.017 0.000 2.322 1215 M HA 0.674 5.154 4.480 0.000 0.000 0.286 1215 M C -1.955 174.351 176.300 0.009 0.000 1.111 1215 M CA -0.809 54.501 55.300 0.016 0.000 0.941 1215 M CB 2.269 34.877 32.600 0.012 0.000 1.671 1215 M HN 0.651 nan 8.290 nan 0.000 0.470 1216 V N 3.998 123.919 119.914 0.011 0.000 2.823 1216 V HA 1.044 5.164 4.120 0.000 0.000 0.312 1216 V C -1.513 174.590 176.094 0.014 0.000 1.072 1216 V CA -0.057 62.249 62.300 0.010 0.000 0.937 1216 V CB 2.021 33.848 31.823 0.007 0.000 1.013 1216 V HN 1.070 nan 8.190 nan 0.000 0.430 1217 A N 3.627 126.458 122.820 0.017 0.000 2.520 1217 A HA 0.868 5.188 4.320 0.000 0.000 0.298 1217 A C -0.257 177.343 177.584 0.026 0.000 1.051 1217 A CA -0.114 51.934 52.037 0.019 0.000 0.690 1217 A CB 1.751 20.760 19.000 0.015 0.000 1.281 1217 A HN 1.570 nan 8.150 nan 0.000 0.402 1218 G N 0.254 109.070 108.800 0.027 0.000 2.356 1218 G HA2 0.520 4.480 3.960 0.000 0.000 0.298 1218 G HA3 0.520 4.480 3.960 0.000 0.000 0.298 1218 G C -0.425 174.492 174.900 0.029 0.000 1.145 1218 G CA -0.332 44.790 45.100 0.036 0.000 0.850 1218 G HN 0.924 nan 8.290 nan 0.000 0.487 1219 V N 3.677 123.611 119.914 0.033 0.000 2.427 1219 V HA 0.123 4.243 4.120 0.000 0.000 0.268 1219 V C 1.270 177.376 176.094 0.020 0.000 1.046 1219 V CA 0.068 62.380 62.300 0.020 0.000 0.970 1219 V CB 0.712 32.542 31.823 0.012 0.000 1.001 1219 V HN 0.771 nan 8.190 nan 0.000 0.476 1220 I N 3.281 123.861 120.570 0.016 0.000 4.082 1220 I HA 0.577 4.747 4.170 0.000 0.000 0.337 1220 I C 0.138 176.264 176.117 0.016 0.000 1.352 1220 I CA 0.169 61.478 61.300 0.015 0.000 1.097 1220 I CB 1.096 39.103 38.000 0.012 0.000 1.048 1220 I HN 0.427 nan 8.210 nan 0.000 0.393 1221 V N 1.087 121.009 119.914 0.014 0.000 3.225 1221 V HA 0.514 4.634 4.120 0.000 0.000 0.293 1221 V C -2.067 174.030 176.094 0.005 0.000 1.405 1221 V CA -0.523 61.786 62.300 0.015 0.000 1.038 1221 V CB 2.403 34.241 31.823 0.025 0.000 1.123 1221 V HN 0.365 nan 8.190 nan 0.000 0.447 1222 N N 3.314 122.016 118.700 0.004 0.000 2.549 1222 N HA 0.365 5.105 4.740 0.000 0.000 0.281 1222 N C 0.675 176.189 175.510 0.007 0.000 1.084 1222 N CA -0.331 52.715 53.050 -0.006 0.000 0.862 1222 N CB 1.886 40.359 38.487 -0.023 0.000 1.333 1222 N HN 0.824 nan 8.380 nan 0.000 0.523 1223 R N 0.946 121.454 120.500 0.014 0.000 2.285 1223 R HA -0.042 4.298 4.340 0.000 0.000 0.213 1223 R C 0.801 177.118 176.300 0.028 0.000 1.068 1223 R CA 1.560 57.675 56.100 0.025 0.000 1.004 1223 R CB -0.497 29.821 30.300 0.030 0.000 0.873 1223 R HN 0.437 nan 8.270 nan 0.000 0.467 1224 T N -2.641 111.925 114.554 0.020 0.000 3.107 1224 T HA 0.090 4.440 4.350 0.000 0.000 0.249 1224 T C 0.455 175.166 174.700 0.018 0.000 1.096 1224 T CA -0.217 61.897 62.100 0.022 0.000 1.012 1224 T CB 0.183 69.063 68.868 0.020 0.000 0.977 1224 T HN 0.290 nan 8.240 nan 0.000 0.527 1225 Q N 0.715 120.523 119.800 0.013 0.000 2.274 1225 Q HA 0.372 4.712 4.340 0.000 0.000 0.260 1225 Q C 0.876 176.886 176.000 0.017 0.000 0.974 1225 Q CA -0.581 55.230 55.803 0.014 0.000 0.876 1225 Q CB 2.226 30.969 28.738 0.009 0.000 1.297 1225 Q HN 0.277 nan 8.270 nan 0.000 0.446 1226 Q N 1.664 121.474 119.800 0.018 0.000 2.123 1226 Q HA -0.115 4.225 4.340 0.000 0.000 0.199 1226 Q C -0.003 176.008 176.000 0.018 0.000 0.966 1226 Q CA 0.874 56.688 55.803 0.018 0.000 0.845 1226 Q CB 0.372 29.120 28.738 0.017 0.000 0.907 1226 Q HN 0.623 nan 8.270 nan 0.000 0.439 1227 E N 1.343 121.552 120.200 0.016 0.000 2.415 1227 E HA 0.055 4.405 4.350 0.000 0.000 0.263 1227 E C -0.199 176.411 176.600 0.016 0.000 0.995 1227 E CA -0.292 56.118 56.400 0.016 0.000 0.915 1227 E CB 0.381 30.090 29.700 0.015 0.000 0.951 1227 E HN 0.393 nan 8.360 nan 0.000 0.449 1228 I N 1.783 122.363 120.570 0.017 0.000 2.612 1228 I HA 0.451 4.621 4.170 0.000 0.000 0.295 1228 I C -2.190 173.937 176.117 0.016 0.000 1.011 1228 I CA -2.513 58.797 61.300 0.017 0.000 1.326 1228 I CB 0.668 38.679 38.000 0.018 0.000 1.427 1228 I HN 0.352 nan 8.210 nan 0.000 0.537 1229 P HA 0.112 nan 4.420 nan 0.000 0.268 1229 P C -0.828 176.479 177.300 0.012 0.000 1.204 1229 P CA -0.125 62.983 63.100 0.014 0.000 0.768 1229 P CB 0.257 31.965 31.700 0.014 0.000 0.842 1230 N N 1.553 120.260 118.700 0.011 0.000 2.305 1230 N HA -0.104 4.636 4.740 0.000 0.000 0.232 1230 N C 1.547 177.060 175.510 0.005 0.000 1.274 1230 N CA 0.462 53.517 53.050 0.009 0.000 0.870 1230 N CB 0.336 38.829 38.487 0.010 0.000 1.105 1230 N HN 0.430 nan 8.380 nan 0.000 0.436 1231 A N 1.880 124.702 122.820 0.004 0.000 1.929 1231 A HA -0.232 4.088 4.320 0.000 0.000 0.221 1231 A C 1.104 178.686 177.584 -0.004 0.000 1.211 1231 A CA 1.536 53.573 52.037 0.000 0.000 0.657 1231 A CB -0.394 18.606 19.000 -0.001 0.000 0.827 1231 A HN 0.710 nan 8.150 nan 0.000 0.462 1232 E N 0.478 120.674 120.200 -0.006 0.000 2.888 1232 E HA -0.002 4.348 4.350 0.000 0.000 0.271 1232 E C 1.182 177.775 176.600 -0.011 0.000 1.527 1232 E CA 0.620 57.012 56.400 -0.014 0.000 1.700 1232 E CB -0.931 28.758 29.700 -0.019 0.000 1.410 1232 E HN 0.628 nan 8.360 nan 0.000 0.445 1233 T N -0.437 114.114 114.554 -0.005 0.000 2.848 1233 T HA -0.207 4.143 4.350 0.000 0.000 0.269 1233 T C 1.433 176.130 174.700 -0.004 0.000 1.081 1233 T CA 1.518 63.618 62.100 -0.000 0.000 1.125 1233 T CB 0.081 68.952 68.868 0.004 0.000 0.848 1233 T HN 0.261 nan 8.240 nan 0.000 0.503 1234 M N -1.734 117.857 119.600 -0.014 0.000 2.979 1234 M HA 0.303 4.783 4.480 0.000 0.000 0.221 1234 M C 2.220 178.495 176.300 -0.042 0.000 1.769 1234 M CA -0.275 55.013 55.300 -0.021 0.000 1.260 1234 M CB -0.217 32.370 32.600 -0.022 0.000 1.227 1234 M HN -0.157 nan 8.290 nan 0.000 0.587 1235 K N 1.649 122.019 120.400 -0.050 0.000 2.013 1235 K HA -0.266 4.054 4.320 0.000 0.000 0.225 1235 K C 1.873 178.394 176.600 -0.131 0.000 1.056 1235 K CA 2.010 58.251 56.287 -0.076 0.000 0.971 1235 K CB -1.033 31.428 32.500 -0.065 0.000 0.731 1235 K HN 0.429 nan 8.250 nan 0.000 0.450 1236 Q N 0.041 119.753 119.800 -0.146 0.000 2.152 1236 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 1236 Q C 1.721 177.467 176.000 -0.422 0.000 0.985 1236 Q CA 2.175 57.804 55.803 -0.290 0.000 0.863 1236 Q CB -0.044 28.595 28.738 -0.164 0.000 0.904 1236 Q HN 0.390 nan 8.270 nan 0.000 0.422 1237 T N 1.041 115.504 114.554 -0.153 0.000 2.812 1237 T HA -0.095 4.255 4.350 0.000 0.000 0.264 1237 T C 1.507 176.179 174.700 -0.045 0.000 1.042 1237 T CA 1.255 63.334 62.100 -0.035 0.000 1.140 1237 T CB -0.120 68.761 68.868 0.022 0.000 0.870 1237 T HN 0.400 nan 8.240 nan 0.000 0.445 1238 E N 1.235 121.396 120.200 -0.066 0.000 2.085 1238 E HA -0.117 4.233 4.350 0.000 0.000 0.194 1238 E C 2.572 179.131 176.600 -0.069 0.000 0.994 1238 E CA 1.311 57.680 56.400 -0.052 0.000 0.801 1238 E CB -0.204 29.464 29.700 -0.054 0.000 0.743 1238 E HN 0.355 nan 8.360 nan 0.000 0.453 1239 S N 0.288 115.905 115.700 -0.138 0.000 2.356 1239 S HA -0.156 4.314 4.470 0.000 0.000 0.223 1239 S C 1.777 176.338 174.600 -0.064 0.000 1.032 1239 S CA 1.025 59.141 58.200 -0.139 0.000 1.005 1239 S CB -0.331 62.739 63.200 -0.217 0.000 0.867 1239 S HN 0.336 nan 8.310 nan 0.000 0.449 1240 H N 1.563 120.624 119.070 -0.016 0.000 2.353 1240 H HA 0.090 4.646 4.556 0.000 0.000 0.300 1240 H C 2.483 177.801 175.328 -0.016 0.000 1.090 1240 H CA 1.217 57.256 56.048 -0.015 0.000 1.327 1240 H CB -0.969 28.786 29.762 -0.012 0.000 1.383 1240 H HN 0.432 nan 8.280 nan 0.000 0.508 1241 A N 0.676 123.559 122.820 0.105 0.000 1.902 1241 A HA -0.116 4.205 4.320 0.000 0.000 0.217 1241 A C 2.847 180.448 177.584 0.028 0.000 1.181 1241 A CA 1.704 53.772 52.037 0.052 0.000 0.623 1241 A CB -0.852 18.167 19.000 0.032 0.000 0.818 1241 A HN 0.230 nan 8.150 nan 0.000 0.443 1242 V N 0.255 120.178 119.914 0.014 0.000 2.343 1242 V HA -0.266 3.854 4.120 0.000 0.000 0.247 1242 V C 2.530 178.626 176.094 0.005 0.000 1.051 1242 V CA 2.337 64.635 62.300 -0.003 0.000 1.036 1242 V CB -0.649 31.158 31.823 -0.025 0.000 0.654 1242 V HN 0.684 nan 8.190 nan 0.000 0.451 1243 K N 0.071 120.485 120.400 0.023 0.000 2.032 1243 K HA -0.190 4.130 4.320 0.000 0.000 0.209 1243 K C 2.106 178.716 176.600 0.015 0.000 1.048 1243 K CA 1.891 58.193 56.287 0.026 0.000 0.927 1243 K CB -0.267 32.268 32.500 0.058 0.000 0.712 1243 K HN 0.424 nan 8.250 nan 0.000 0.441 1244 I N 0.391 120.972 120.570 0.019 0.000 2.226 1244 I HA -0.262 3.908 4.170 0.000 0.000 0.245 1244 I C 2.367 178.483 176.117 -0.003 0.000 1.100 1244 I CA 0.887 62.189 61.300 0.004 0.000 1.374 1244 I CB -0.221 37.782 38.000 0.004 0.000 1.057 1244 I HN 0.074 nan 8.210 nan 0.000 0.413 1245 V N 0.359 120.274 119.914 0.001 0.000 2.427 1245 V HA -0.191 3.929 4.120 0.000 0.000 0.248 1245 V C 2.347 178.437 176.094 -0.006 0.000 1.051 1245 V CA 1.581 63.880 62.300 -0.002 0.000 1.048 1245 V CB 0.175 31.999 31.823 0.003 0.000 0.666 1245 V HN 0.212 nan 8.190 nan 0.000 0.456 1246 V N -0.138 119.772 119.914 -0.006 0.000 2.358 1246 V HA -0.136 3.984 4.120 0.000 0.000 0.246 1246 V C 2.619 178.707 176.094 -0.010 0.000 1.047 1246 V CA 1.928 64.223 62.300 -0.009 0.000 1.035 1246 V CB -0.633 31.185 31.823 -0.009 0.000 0.658 1246 V HN 0.536 nan 8.190 nan 0.000 0.452 1247 E N 0.373 120.567 120.200 -0.010 0.000 2.106 1247 E HA -0.122 4.228 4.350 0.000 0.000 0.192 1247 E C 2.335 178.924 176.600 -0.018 0.000 0.984 1247 E CA 1.393 57.785 56.400 -0.013 0.000 0.806 1247 E CB -0.493 29.199 29.700 -0.013 0.000 0.750 1247 E HN 0.565 nan 8.360 nan 0.000 0.458 1248 A N 1.450 124.258 122.820 -0.020 0.000 1.898 1248 A HA -0.066 4.254 4.320 0.000 0.000 0.216 1248 A C 2.428 179.997 177.584 -0.024 0.000 1.181 1248 A CA 1.961 53.983 52.037 -0.026 0.000 0.620 1248 A CB -0.596 18.388 19.000 -0.026 0.000 0.819 1248 A HN 0.259 nan 8.150 nan 0.000 0.442 1249 A N -0.346 122.463 122.820 -0.019 0.000 1.940 1249 A HA -0.202 4.118 4.320 0.000 0.000 0.219 1249 A C 2.228 179.800 177.584 -0.020 0.000 1.176 1249 A CA 1.753 53.778 52.037 -0.020 0.000 0.631 1249 A CB -0.529 18.460 19.000 -0.018 0.000 0.814 1249 A HN 0.550 nan 8.150 nan 0.000 0.446 1250 R N -0.367 120.123 120.500 -0.017 0.000 2.127 1250 R HA -0.105 4.235 4.340 0.000 0.000 0.238 1250 R C 1.888 178.178 176.300 -0.016 0.000 1.134 1250 R CA 1.528 57.619 56.100 -0.014 0.000 0.975 1250 R CB -0.137 30.156 30.300 -0.012 0.000 0.865 1250 R HN 0.537 nan 8.270 nan 0.000 0.447 1251 R N -0.464 120.024 120.500 -0.020 0.000 2.297 1251 R HA 0.096 4.436 4.340 0.000 0.000 0.197 1251 R C 1.274 177.561 176.300 -0.021 0.000 0.943 1251 R CA 0.333 56.420 56.100 -0.021 0.000 1.038 1251 R CB 0.340 30.623 30.300 -0.029 0.000 0.957 1251 R HN 0.221 nan 8.270 nan 0.000 0.484 1252 L N 0.286 121.496 121.223 -0.021 0.000 2.766 1252 L HA 0.250 4.590 4.340 0.000 0.000 0.242 1252 L C 0.356 177.215 176.870 -0.018 0.000 1.136 1252 L CA -0.182 54.646 54.840 -0.020 0.000 0.933 1252 L CB 0.287 42.332 42.059 -0.023 0.000 1.241 1252 L HN 0.040 nan 8.230 nan 0.000 0.522 1253 L N 0.000 121.213 121.223 -0.017 0.000 2.949 1253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 1253 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 1253 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 1253 L HN 0.000 nan 8.230 nan 0.000 0.502