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 1lql_1_F DATA FIRST_RESID 996 DATA SEQUENCE YFQGHMDKKY DITAVLNEDS SMTAISDQFQ ITLDARPKHT AKGFGPLAAL DATA SEQUENCE LSGLAAcELA TANLMAPAKM ITINKLLMNV TGSRSTNPTD GYFGLREINL DATA SEQUENCE HWEIHSPNSE TEIKEFIDFV SKRcPAHNTL QGVSQLKINV NVTLVH 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 996 Y HA 0.000 nan 4.550 nan 0.000 0.201 996 Y C 0.000 175.736 175.900 -0.274 0.000 1.272 996 Y CA 0.000 58.004 58.100 -0.160 0.000 1.940 996 Y CB 0.000 38.348 38.460 -0.187 0.000 1.050 997 F N 4.083 124.159 119.950 0.211 0.000 2.404 997 F HA 0.493 5.020 4.527 0.000 0.000 0.354 997 F C 0.163 175.991 175.800 0.047 0.000 1.122 997 F CA -0.764 57.306 58.000 0.117 0.000 1.080 997 F CB 1.089 40.166 39.000 0.128 0.000 1.131 997 F HN -0.098 nan 8.300 nan 0.000 0.471 998 Q N 1.834 121.742 119.800 0.180 0.000 2.260 998 Q HA 0.410 4.750 4.340 0.000 0.000 0.238 998 Q C 0.566 176.626 176.000 0.101 0.000 0.948 998 Q CA -0.406 55.456 55.803 0.099 0.000 0.895 998 Q CB 1.424 30.180 28.738 0.031 0.000 1.218 998 Q HN 0.832 nan 8.270 nan 0.000 0.470 999 G N -0.288 108.566 108.800 0.090 0.000 2.570 999 G HA2 0.177 4.137 3.960 0.000 0.000 0.276 999 G HA3 0.177 4.137 3.960 0.000 0.000 0.276 999 G C -0.908 174.086 174.900 0.156 0.000 1.346 999 G CA -0.031 45.134 45.100 0.109 0.000 1.034 999 G HN 0.650 nan 8.290 nan 0.000 0.512 1000 H N -0.820 118.272 119.070 0.037 0.000 3.042 1000 H HA 0.215 4.771 4.556 0.000 0.000 0.345 1000 H C -0.325 175.016 175.328 0.022 0.000 1.052 1000 H CA -0.910 55.155 56.048 0.028 0.000 1.311 1000 H CB 1.448 31.225 29.762 0.025 0.000 1.810 1000 H HN 0.273 nan 8.280 nan 0.000 0.505 1001 M N 5.039 124.656 119.600 0.028 0.000 2.821 1001 M HA 0.000 4.480 4.480 0.000 0.000 0.305 1001 M C 0.251 176.412 176.300 -0.231 0.000 1.466 1001 M CA 0.042 55.305 55.300 -0.062 0.000 1.526 1001 M CB 0.084 32.676 32.600 -0.013 0.000 1.321 1001 M HN 0.620 nan 8.290 nan 0.000 0.492 1002 D N 1.529 121.808 120.400 -0.201 0.000 2.144 1002 D HA -0.045 4.595 4.640 0.000 0.000 0.200 1002 D C 0.337 176.524 176.300 -0.187 0.000 0.978 1002 D CA 1.213 55.076 54.000 -0.228 0.000 0.833 1002 D CB 0.301 41.028 40.800 -0.121 0.000 0.961 1002 D HN 0.338 nan 8.370 nan 0.000 0.470 1003 K N 1.736 122.046 120.400 -0.150 0.000 2.240 1003 K HA 0.297 4.617 4.320 0.000 0.000 0.271 1003 K C 0.283 176.707 176.600 -0.293 0.000 1.018 1003 K CA -0.401 55.740 56.287 -0.244 0.000 0.874 1003 K CB 2.012 34.386 32.500 -0.210 0.000 1.098 1003 K HN -0.111 nan 8.250 nan 0.000 0.458 1004 K N 2.426 122.586 120.400 -0.400 0.000 2.221 1004 K HA 0.504 4.825 4.320 0.000 0.000 0.243 1004 K C -0.628 175.662 176.600 -0.515 0.000 0.968 1004 K CA -0.780 55.341 56.287 -0.277 0.000 0.846 1004 K CB 1.420 33.832 32.500 -0.147 0.000 1.141 1004 K HN 0.410 nan 8.250 nan 0.000 0.434 1005 Y N -0.523 119.772 120.300 -0.008 0.000 2.504 1005 Y HA 0.260 4.810 4.550 0.000 0.000 0.344 1005 Y C -0.512 175.388 175.900 -0.000 0.000 1.023 1005 Y CA -0.901 57.197 58.100 -0.003 0.000 1.020 1005 Y CB 2.350 40.807 38.460 -0.004 0.000 1.282 1005 Y HN 0.442 nan 8.280 nan 0.000 0.454 1006 D N 2.589 123.080 120.400 0.151 0.000 2.757 1006 D HA 0.535 5.175 4.640 0.000 0.000 0.249 1006 D C -1.706 174.642 176.300 0.081 0.000 1.168 1006 D CA -0.183 53.871 54.000 0.090 0.000 0.870 1006 D CB 1.974 42.805 40.800 0.051 0.000 1.411 1006 D HN 0.461 nan 8.370 nan 0.000 0.525 1007 I N 1.772 122.378 120.570 0.060 0.000 2.722 1007 I HA 0.359 4.530 4.170 0.000 0.000 0.295 1007 I C -0.660 175.474 176.117 0.028 0.000 1.161 1007 I CA -0.257 61.069 61.300 0.043 0.000 1.032 1007 I CB 2.372 40.392 38.000 0.032 0.000 1.244 1007 I HN 0.371 nan 8.210 nan 0.000 0.421 1008 T N 3.217 117.784 114.554 0.023 0.000 2.881 1008 T HA 0.919 5.269 4.350 0.000 0.000 0.291 1008 T C -0.852 173.854 174.700 0.011 0.000 0.990 1008 T CA -0.690 61.419 62.100 0.015 0.000 0.976 1008 T CB 1.454 70.330 68.868 0.013 0.000 0.970 1008 T HN 0.764 nan 8.240 nan 0.000 0.438 1009 A N 3.279 126.103 122.820 0.007 0.000 2.303 1009 A HA 0.773 5.093 4.320 0.000 0.000 0.320 1009 A C -0.378 177.208 177.584 0.003 0.000 1.192 1009 A CA -0.760 51.280 52.037 0.004 0.000 0.821 1009 A CB 1.139 20.139 19.000 0.001 0.000 1.188 1009 A HN 0.878 nan 8.150 nan 0.000 0.492 1010 V N 3.336 123.252 119.914 0.003 0.000 2.513 1010 V HA 0.337 4.457 4.120 0.000 0.000 0.299 1010 V C -0.522 175.573 176.094 0.002 0.000 1.035 1010 V CA -0.626 61.675 62.300 0.002 0.000 0.889 1010 V CB 1.602 33.426 31.823 0.002 0.000 0.988 1010 V HN 0.827 nan 8.190 nan 0.000 0.440 1011 L N 6.464 127.686 121.223 -0.000 0.000 2.283 1011 L HA 0.480 4.820 4.340 0.000 0.000 0.287 1011 L C 0.199 177.069 176.870 -0.000 0.000 1.073 1011 L CA 0.297 55.136 54.840 -0.001 0.000 0.822 1011 L CB 0.102 42.158 42.059 -0.004 0.000 1.186 1011 L HN 0.601 nan 8.230 nan 0.000 0.436 1012 N N 3.538 122.239 118.700 0.002 0.000 2.413 1012 N HA 0.239 4.979 4.740 0.000 0.000 0.266 1012 N C -0.128 175.383 175.510 0.001 0.000 1.238 1012 N CA -0.587 52.464 53.050 0.002 0.000 0.972 1012 N CB 0.576 39.065 38.487 0.004 0.000 1.210 1012 N HN 0.602 nan 8.380 nan 0.000 0.547 1013 E N -0.108 120.093 120.200 0.000 0.000 2.435 1013 E HA -0.054 4.296 4.350 0.000 0.000 0.254 1013 E C -0.182 176.419 176.600 0.001 0.000 1.289 1013 E CA 0.188 56.588 56.400 -0.000 0.000 0.983 1013 E CB 0.161 29.861 29.700 -0.001 0.000 1.010 1013 E HN 0.744 nan 8.360 nan 0.000 0.509 1014 D N -0.630 119.770 120.400 0.001 0.000 2.983 1014 D HA -0.283 4.358 4.640 0.000 0.000 0.225 1014 D C 0.223 176.526 176.300 0.004 0.000 1.174 1014 D CA 1.085 55.087 54.000 0.002 0.000 0.831 1014 D CB -1.968 38.834 40.800 0.003 0.000 1.104 1014 D HN 0.550 nan 8.370 nan 0.000 0.421 1015 S N -3.750 111.951 115.700 0.002 0.000 3.225 1015 S HA -0.371 4.099 4.470 0.000 0.000 0.308 1015 S C 0.565 175.168 174.600 0.005 0.000 1.270 1015 S CA 1.264 59.465 58.200 0.002 0.000 1.011 1015 S CB -2.775 60.425 63.200 0.000 0.000 1.138 1015 S HN 1.938 nan 8.310 nan 0.000 0.661 1016 S N 0.393 116.098 115.700 0.008 0.000 2.616 1016 S HA 0.804 5.275 4.470 0.000 0.000 0.277 1016 S C -0.135 174.472 174.600 0.011 0.000 1.234 1016 S CA -0.886 57.322 58.200 0.013 0.000 1.028 1016 S CB 1.212 64.422 63.200 0.017 0.000 0.988 1016 S HN 0.456 nan 8.310 nan 0.000 0.522 1017 M N 1.977 121.585 119.600 0.014 0.000 2.705 1017 M HA 0.540 5.020 4.480 0.000 0.000 0.311 1017 M C -0.616 175.692 176.300 0.013 0.000 1.214 1017 M CA -0.455 54.852 55.300 0.011 0.000 0.920 1017 M CB 2.631 35.236 32.600 0.009 0.000 1.687 1017 M HN 0.899 nan 8.290 nan 0.000 0.481 1018 T N -0.653 113.906 114.554 0.009 0.000 3.031 1018 T HA 0.810 5.160 4.350 0.000 0.000 0.305 1018 T C -0.944 173.761 174.700 0.008 0.000 0.985 1018 T CA -0.928 61.178 62.100 0.009 0.000 1.008 1018 T CB 1.181 70.055 68.868 0.009 0.000 1.005 1018 T HN 0.757 nan 8.240 nan 0.000 0.444 1019 A N 3.530 126.353 122.820 0.006 0.000 2.301 1019 A HA 0.807 5.127 4.320 0.000 0.000 0.312 1019 A C -0.515 177.081 177.584 0.019 0.000 1.182 1019 A CA -0.763 51.279 52.037 0.008 0.000 0.826 1019 A CB 0.152 19.152 19.000 -0.001 0.000 1.134 1019 A HN 0.777 nan 8.150 nan 0.000 0.501 1020 I N 1.267 121.851 120.570 0.025 0.000 2.433 1020 I HA 0.508 4.678 4.170 0.000 0.000 0.292 1020 I C 0.327 176.475 176.117 0.052 0.000 1.001 1020 I CA 0.163 61.485 61.300 0.037 0.000 1.119 1020 I CB 2.094 40.107 38.000 0.022 0.000 1.289 1020 I HN 0.488 nan 8.210 nan 0.000 0.438 1021 S N 4.282 120.034 115.700 0.087 0.000 2.733 1021 S HA 0.579 5.049 4.470 0.000 0.000 0.294 1021 S C -0.561 174.126 174.600 0.145 0.000 1.149 1021 S CA -0.455 57.810 58.200 0.109 0.000 1.034 1021 S CB 0.230 63.500 63.200 0.117 0.000 1.015 1021 S HN 0.729 nan 8.310 nan 0.000 0.486 1022 D N 2.375 122.831 120.400 0.093 0.000 3.417 1022 D HA -0.216 4.424 4.640 0.000 0.000 0.163 1022 D C 0.363 176.655 176.300 -0.013 0.000 1.070 1022 D CA 1.300 55.337 54.000 0.062 0.000 1.047 1022 D CB -0.400 40.476 40.800 0.128 0.000 0.514 1022 D HN 0.709 nan 8.370 nan 0.000 0.532 1023 Q N 0.008 119.720 119.800 -0.146 0.000 2.225 1023 Q HA 0.259 4.599 4.340 0.000 0.000 0.222 1023 Q C -0.546 175.091 176.000 -0.604 0.000 0.887 1023 Q CA 0.116 55.703 55.803 -0.360 0.000 0.958 1023 Q CB 0.008 28.487 28.738 -0.431 0.000 1.058 1023 Q HN 0.234 nan 8.270 nan 0.000 0.459 1024 F N 0.078 120.022 119.950 -0.010 0.000 2.546 1024 F HA 0.411 4.938 4.527 0.000 0.000 0.320 1024 F C 0.158 175.946 175.800 -0.020 0.000 1.076 1024 F CA -0.774 57.215 58.000 -0.017 0.000 0.928 1024 F CB 1.782 40.770 39.000 -0.020 0.000 1.189 1024 F HN -0.199 nan 8.300 nan 0.000 0.465 1025 Q N 2.297 122.196 119.800 0.165 0.000 2.347 1025 Q HA 0.673 5.013 4.340 0.000 0.000 0.271 1025 Q C -1.668 174.362 176.000 0.051 0.000 1.064 1025 Q CA -0.937 54.912 55.803 0.077 0.000 0.800 1025 Q CB 3.364 32.125 28.738 0.038 0.000 1.304 1025 Q HN 0.460 nan 8.270 nan 0.000 0.438 1026 I N 1.232 121.811 120.570 0.014 0.000 2.545 1026 I HA 0.259 4.429 4.170 0.000 0.000 0.292 1026 I C -0.284 175.825 176.117 -0.013 0.000 1.040 1026 I CA -0.285 60.998 61.300 -0.028 0.000 1.068 1026 I CB 2.354 40.301 38.000 -0.088 0.000 1.251 1026 I HN 0.565 nan 8.210 nan 0.000 0.424 1027 T N 4.912 119.464 114.554 -0.002 0.000 2.744 1027 T HA 0.797 5.147 4.350 0.000 0.000 0.291 1027 T C -0.541 174.184 174.700 0.042 0.000 0.957 1027 T CA -0.572 61.540 62.100 0.020 0.000 1.002 1027 T CB 0.384 69.270 68.868 0.030 0.000 0.919 1027 T HN 0.190 nan 8.240 nan 0.000 0.468 1028 L N 3.104 124.351 121.223 0.040 0.000 2.334 1028 L HA 0.726 5.066 4.340 0.000 0.000 0.273 1028 L C 0.017 176.918 176.870 0.052 0.000 1.013 1028 L CA -0.399 54.479 54.840 0.064 0.000 0.816 1028 L CB 1.836 43.924 42.059 0.048 0.000 1.278 1028 L HN 0.757 nan 8.230 nan 0.000 0.431 1029 D N 0.494 120.930 120.400 0.059 0.000 2.947 1029 D HA 0.502 5.143 4.640 0.000 0.000 0.224 1029 D C -0.395 175.922 176.300 0.028 0.000 1.230 1029 D CA -0.368 53.655 54.000 0.037 0.000 0.871 1029 D CB 2.661 43.484 40.800 0.039 0.000 1.671 1029 D HN 0.558 nan 8.370 nan 0.000 0.507 1030 A N 3.402 126.230 122.820 0.014 0.000 2.308 1030 A HA 0.138 4.458 4.320 0.000 0.000 0.217 1030 A C 0.871 178.455 177.584 -0.001 0.000 1.216 1030 A CA 0.021 52.059 52.037 0.002 0.000 0.864 1030 A CB 0.175 19.170 19.000 -0.007 0.000 0.902 1030 A HN 0.292 nan 8.150 nan 0.000 0.499 1031 R N 0.636 121.141 120.500 0.008 0.000 2.543 1031 R HA 0.227 4.567 4.340 0.000 0.000 0.277 1031 R C -2.689 173.616 176.300 0.009 0.000 1.074 1031 R CA -2.306 53.802 56.100 0.013 0.000 1.076 1031 R CB -0.544 29.772 30.300 0.027 0.000 0.993 1031 R HN 0.025 nan 8.270 nan 0.000 0.459 1032 P HA 0.057 nan 4.420 nan 0.000 0.252 1032 P C -0.180 177.106 177.300 -0.023 0.000 1.635 1032 P CA 0.216 63.299 63.100 -0.029 0.000 1.206 1032 P CB -0.043 31.624 31.700 -0.055 0.000 1.911 1033 K N -1.293 119.108 120.400 0.001 0.000 3.536 1033 K HA -0.338 3.982 4.320 0.000 0.000 0.286 1033 K C 1.202 177.892 176.600 0.151 0.000 0.958 1033 K CA 1.670 57.978 56.287 0.036 0.000 1.166 1033 K CB -1.360 31.138 32.500 -0.003 0.000 1.492 1033 K HN 0.451 nan 8.250 nan 0.000 0.428 1034 H N 0.050 119.112 119.070 -0.014 0.000 2.347 1034 H HA 0.058 4.614 4.556 -0.000 0.000 0.321 1034 H C 2.219 177.543 175.328 -0.006 0.000 1.075 1034 H CA 1.680 57.722 56.048 -0.010 0.000 1.454 1034 H CB -0.780 28.976 29.762 -0.010 0.000 1.477 1034 H HN 0.172 nan 8.280 nan 0.000 0.571 1035 T N 1.304 115.939 114.554 0.136 0.000 2.565 1035 T HA -0.126 4.224 4.350 0.000 0.000 0.265 1035 T C 1.318 176.043 174.700 0.042 0.000 1.082 1035 T CA 1.828 63.959 62.100 0.051 0.000 1.173 1035 T CB -0.953 67.941 68.868 0.042 0.000 0.864 1035 T HN 0.769 nan 8.240 nan 0.000 0.425 1036 A N 1.025 123.873 122.820 0.047 0.000 6.172 1036 A HA -0.274 4.046 4.320 0.000 0.000 0.528 1036 A C 0.951 178.556 177.584 0.035 0.000 1.832 1036 A CA 1.940 54.001 52.037 0.040 0.000 1.680 1036 A CB -0.850 18.178 19.000 0.048 0.000 1.365 1036 A HN 0.697 nan 8.150 nan 0.000 0.630 1037 K N -1.844 118.582 120.400 0.043 0.000 1.372 1037 K HA 0.299 4.619 4.320 0.000 0.000 0.094 1037 K C 0.137 176.780 176.600 0.071 0.000 2.226 1037 K CA 0.523 56.838 56.287 0.047 0.000 0.933 1037 K CB -0.954 31.567 32.500 0.035 0.000 2.473 1037 K HN 2.451 nan 8.250 nan 0.000 0.332 1038 G N 0.474 109.331 108.800 0.097 0.000 2.322 1038 G HA2 0.352 4.312 3.960 0.000 0.000 0.295 1038 G HA3 0.352 4.312 3.960 0.000 0.000 0.295 1038 G C -1.323 173.711 174.900 0.223 0.000 1.369 1038 G CA -1.138 44.068 45.100 0.176 0.000 0.821 1038 G HN -0.021 nan 8.290 nan 0.000 0.536 1039 F N 0.850 120.796 119.950 -0.007 0.000 2.646 1039 F HA 0.305 4.833 4.527 0.001 0.000 0.363 1039 F C 1.775 177.567 175.800 -0.014 0.000 1.143 1039 F CA 0.922 58.915 58.000 -0.012 0.000 1.356 1039 F CB 0.662 39.652 39.000 -0.017 0.000 1.055 1039 F HN 0.550 nan 8.300 nan 0.000 0.606 1040 G N 3.375 112.225 108.800 0.084 0.000 2.467 1040 G HA2 0.246 4.206 3.960 0.000 0.000 0.257 1040 G HA3 0.246 4.206 3.960 0.000 0.000 0.257 1040 G C -2.012 172.933 174.900 0.076 0.000 1.227 1040 G CA -1.150 43.977 45.100 0.045 0.000 0.835 1040 G HN 0.382 nan 8.290 nan 0.000 0.556 1041 P HA -0.194 nan 4.420 nan 0.000 0.217 1041 P C 2.099 179.421 177.300 0.036 0.000 1.162 1041 P CA 1.066 64.187 63.100 0.036 0.000 0.901 1041 P CB 0.142 31.847 31.700 0.008 0.000 0.793 1042 L N -1.736 119.498 121.223 0.018 0.000 2.141 1042 L HA -0.149 4.191 4.340 0.000 0.000 0.209 1042 L C 2.470 179.359 176.870 0.032 0.000 1.094 1042 L CA 1.368 56.215 54.840 0.011 0.000 0.763 1042 L CB -1.145 40.910 42.059 -0.007 0.000 0.908 1042 L HN -0.026 nan 8.230 nan 0.000 0.437 1043 A N 0.426 123.273 122.820 0.046 0.000 1.892 1043 A HA -0.251 4.069 4.320 0.000 0.000 0.218 1043 A C 2.563 180.281 177.584 0.223 0.000 1.188 1043 A CA 2.024 54.102 52.037 0.069 0.000 0.631 1043 A CB -0.726 18.256 19.000 -0.031 0.000 0.822 1043 A HN 0.414 nan 8.150 nan 0.000 0.447 1044 A N -0.434 122.547 122.820 0.268 0.000 1.865 1044 A HA -0.112 4.208 4.320 0.000 0.000 0.217 1044 A C 2.246 179.866 177.584 0.059 0.000 1.191 1044 A CA 1.649 53.790 52.037 0.174 0.000 0.623 1044 A CB -0.839 18.204 19.000 0.070 0.000 0.826 1044 A HN 0.670 nan 8.150 nan 0.000 0.444 1045 L N -0.364 120.878 121.223 0.033 0.000 1.997 1045 L HA -0.235 4.105 4.340 0.000 0.000 0.216 1045 L C 2.515 179.380 176.870 -0.008 0.000 1.074 1045 L CA 1.884 56.721 54.840 -0.005 0.000 0.763 1045 L CB -0.270 41.784 42.059 -0.009 0.000 0.890 1045 L HN 0.469 nan 8.230 nan 0.000 0.434 1046 L N -1.267 119.961 121.223 0.008 0.000 2.083 1046 L HA -0.209 4.131 4.340 0.000 0.000 0.209 1046 L C 2.566 179.434 176.870 -0.003 0.000 1.083 1046 L CA 1.259 56.095 54.840 -0.007 0.000 0.752 1046 L CB -0.533 41.522 42.059 -0.007 0.000 0.899 1046 L HN 0.247 nan 8.230 nan 0.000 0.433 1047 S N 0.013 115.740 115.700 0.046 0.000 2.402 1047 S HA -0.100 4.370 4.470 0.000 0.000 0.229 1047 S C 2.030 176.614 174.600 -0.026 0.000 1.021 1047 S CA 1.120 59.346 58.200 0.044 0.000 0.974 1047 S CB -0.411 62.870 63.200 0.135 0.000 0.800 1047 S HN 0.613 nan 8.310 nan 0.000 0.484 1048 G N 1.785 110.561 108.800 -0.040 0.000 2.418 1048 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 1048 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 1048 G C 1.325 176.187 174.900 -0.064 0.000 1.158 1048 G CA 0.458 45.517 45.100 -0.067 0.000 0.771 1048 G HN 0.409 nan 8.290 nan 0.000 0.545 1049 L N 0.664 121.852 121.223 -0.057 0.000 1.989 1049 L HA -0.110 4.230 4.340 0.000 0.000 0.211 1049 L C 3.225 180.051 176.870 -0.074 0.000 1.071 1049 L CA 2.013 56.819 54.840 -0.057 0.000 0.749 1049 L CB -0.639 41.383 42.059 -0.061 0.000 0.890 1049 L HN 0.329 nan 8.230 nan 0.000 0.431 1050 A N -0.016 122.748 122.820 -0.093 0.000 1.873 1050 A HA -0.272 4.049 4.320 0.000 0.000 0.218 1050 A C 2.446 179.955 177.584 -0.126 0.000 1.193 1050 A CA 2.249 54.199 52.037 -0.145 0.000 0.629 1050 A CB -1.049 17.881 19.000 -0.117 0.000 0.826 1050 A HN 0.613 nan 8.150 nan 0.000 0.447 1051 A N -1.332 121.440 122.820 -0.080 0.000 1.940 1051 A HA -0.218 4.102 4.320 0.000 0.000 0.219 1051 A C 2.418 179.982 177.584 -0.032 0.000 1.176 1051 A CA 1.852 53.854 52.037 -0.058 0.000 0.631 1051 A CB -1.399 17.565 19.000 -0.061 0.000 0.814 1051 A HN 0.902 nan 8.150 nan 0.000 0.446 1052 c N -0.556 118.026 118.600 -0.031 0.000 2.446 1052 c HA -0.061 4.509 4.570 0.000 0.000 0.277 1052 c C 2.590 176.701 174.090 0.036 0.000 1.275 1052 c CA 1.347 57.676 56.329 0.001 0.000 1.727 1052 c CB -1.100 41.408 42.510 -0.005 0.000 2.010 1052 c HN 0.630 nan 8.230 nan 0.000 0.486 1053 E N 0.960 121.169 120.200 0.016 0.000 2.012 1053 E HA -0.193 4.157 4.350 0.000 0.000 0.197 1053 E C 2.141 178.866 176.600 0.209 0.000 1.007 1053 E CA 1.590 58.043 56.400 0.088 0.000 0.816 1053 E CB -0.840 28.743 29.700 -0.195 0.000 0.762 1053 E HN 0.680 nan 8.360 nan 0.000 0.451 1054 L N 0.759 122.001 121.223 0.031 0.000 1.956 1054 L HA -0.254 4.086 4.340 0.000 0.000 0.216 1054 L C 2.713 179.691 176.870 0.181 0.000 1.073 1054 L CA 1.624 56.556 54.840 0.154 0.000 0.762 1054 L CB -0.789 41.289 42.059 0.031 0.000 0.889 1054 L HN 0.110 nan 8.230 nan 0.000 0.433 1055 A N 0.066 122.944 122.820 0.097 0.000 1.948 1055 A HA -0.276 4.044 4.320 0.000 0.000 0.220 1055 A C 2.403 180.049 177.584 0.104 0.000 1.177 1055 A CA 2.681 54.770 52.037 0.085 0.000 0.636 1055 A CB -1.164 17.864 19.000 0.047 0.000 0.815 1055 A HN 0.614 nan 8.150 nan 0.000 0.449 1056 T N -2.970 111.645 114.554 0.103 0.000 3.023 1056 T HA 0.271 4.622 4.350 0.000 0.000 0.266 1056 T C 1.821 176.587 174.700 0.109 0.000 1.093 1056 T CA 1.352 63.497 62.100 0.074 0.000 1.129 1056 T CB -0.314 68.562 68.868 0.013 0.000 0.899 1056 T HN 0.542 nan 8.240 nan 0.000 0.491 1057 A N 2.342 125.268 122.820 0.178 0.000 1.897 1057 A HA -0.025 4.295 4.320 0.000 0.000 0.215 1057 A C 2.427 180.228 177.584 0.361 0.000 1.181 1057 A CA 1.353 53.532 52.037 0.236 0.000 0.620 1057 A CB -0.948 18.229 19.000 0.296 0.000 0.821 1057 A HN 0.618 nan 8.150 nan 0.000 0.443 1058 N N -0.034 118.815 118.700 0.248 0.000 2.309 1058 N HA -0.068 4.672 4.740 0.000 0.000 0.182 1058 N C 1.542 177.146 175.510 0.156 0.000 1.018 1058 N CA 1.010 54.172 53.050 0.186 0.000 0.876 1058 N CB -0.090 38.477 38.487 0.133 0.000 0.972 1058 N HN 0.511 nan 8.380 nan 0.000 0.434 1059 L N -0.031 121.286 121.223 0.156 0.000 2.307 1059 L HA 0.086 4.426 4.340 0.000 0.000 0.211 1059 L C 2.038 179.010 176.870 0.169 0.000 1.099 1059 L CA 0.288 55.206 54.840 0.130 0.000 0.816 1059 L CB -0.033 42.085 42.059 0.099 0.000 0.952 1059 L HN 0.142 nan 8.230 nan 0.000 0.455 1060 M N -1.005 118.749 119.600 0.257 0.000 2.501 1060 M HA 0.120 4.600 4.480 0.000 0.000 0.261 1060 M C 2.449 178.971 176.300 0.370 0.000 1.129 1060 M CA 0.707 56.230 55.300 0.372 0.000 1.126 1060 M CB -0.862 32.050 32.600 0.520 0.000 1.359 1060 M HN 0.165 nan 8.290 nan 0.000 0.471 1061 A N 2.030 125.031 122.820 0.300 0.000 1.869 1061 A HA -0.156 4.164 4.320 0.000 0.000 0.218 1061 A C -0.293 177.246 177.584 -0.074 0.000 1.203 1061 A CA 1.871 53.862 52.037 -0.077 0.000 0.638 1061 A CB -2.153 16.782 19.000 -0.107 0.000 0.831 1061 A HN 0.267 nan 8.150 nan 0.000 0.450 1062 P HA -0.245 nan 4.420 nan 0.000 0.214 1062 P C 1.746 179.037 177.300 -0.015 0.000 1.172 1062 P CA 2.402 65.496 63.100 -0.010 0.000 0.925 1062 P CB -0.244 31.469 31.700 0.022 0.000 0.793 1063 A N -1.118 121.717 122.820 0.024 0.000 2.076 1063 A HA -0.182 4.138 4.320 0.000 0.000 0.220 1063 A C 1.832 179.388 177.584 -0.047 0.000 1.160 1063 A CA 1.619 53.659 52.037 0.006 0.000 0.653 1063 A CB -0.793 18.238 19.000 0.051 0.000 0.801 1063 A HN 0.086 nan 8.150 nan 0.000 0.455 1064 K N -1.406 118.961 120.400 -0.056 0.000 2.372 1064 K HA 0.357 4.677 4.320 0.000 0.000 0.200 1064 K C 0.186 176.690 176.600 -0.160 0.000 1.022 1064 K CA 0.108 56.326 56.287 -0.115 0.000 1.125 1064 K CB 0.014 32.492 32.500 -0.037 0.000 0.855 1064 K HN 0.608 nan 8.250 nan 0.000 0.524 1065 M N 0.143 119.658 119.600 -0.141 0.000 2.751 1065 M HA -0.252 4.228 4.480 0.000 0.000 0.199 1065 M C -0.656 175.532 176.300 -0.186 0.000 0.550 1065 M CA 0.586 55.806 55.300 -0.134 0.000 0.640 1065 M CB -1.701 30.839 32.600 -0.100 0.000 2.351 1065 M HN -0.061 nan 8.290 nan 0.000 0.613 1066 I N 0.320 120.708 120.570 -0.303 0.000 2.392 1066 I HA 0.345 4.515 4.170 0.000 0.000 0.295 1066 I C 0.999 176.968 176.117 -0.247 0.000 0.985 1066 I CA 0.098 61.176 61.300 -0.370 0.000 1.221 1066 I CB 1.914 39.425 38.000 -0.815 0.000 1.366 1066 I HN 0.168 nan 8.210 nan 0.000 0.467 1067 T N 5.974 120.436 114.554 -0.153 0.000 2.758 1067 T HA 0.682 5.032 4.350 0.000 0.000 0.285 1067 T C -0.422 174.246 174.700 -0.053 0.000 0.981 1067 T CA -0.537 61.514 62.100 -0.082 0.000 0.965 1067 T CB 0.150 68.992 68.868 -0.044 0.000 0.927 1067 T HN 0.318 nan 8.240 nan 0.000 0.448 1068 I N 4.602 125.155 120.570 -0.027 0.000 2.336 1068 I HA 0.347 4.517 4.170 0.000 0.000 0.292 1068 I C 0.983 177.126 176.117 0.043 0.000 0.991 1068 I CA -0.771 60.544 61.300 0.025 0.000 1.227 1068 I CB 1.411 39.447 38.000 0.060 0.000 1.366 1068 I HN 0.797 nan 8.210 nan 0.000 0.466 1069 N N 3.731 122.471 118.700 0.068 0.000 2.454 1069 N HA 0.121 4.861 4.740 0.000 0.000 0.177 1069 N C -0.283 175.245 175.510 0.029 0.000 1.049 1069 N CA 0.294 53.376 53.050 0.054 0.000 0.887 1069 N CB 0.558 39.090 38.487 0.076 0.000 1.095 1069 N HN 0.376 nan 8.380 nan 0.000 0.446 1070 K N 1.046 121.480 120.400 0.057 0.000 2.525 1070 K HA 0.429 4.749 4.320 0.000 0.000 0.254 1070 K C -1.654 175.004 176.600 0.098 0.000 0.934 1070 K CA -0.316 55.958 56.287 -0.022 0.000 0.802 1070 K CB 2.636 34.926 32.500 -0.350 0.000 1.295 1070 K HN -0.055 nan 8.250 nan 0.000 0.433 1071 L N 4.330 125.606 121.223 0.088 0.000 2.470 1071 L HA 0.546 4.886 4.340 0.000 0.000 0.268 1071 L C -1.707 175.226 176.870 0.106 0.000 0.964 1071 L CA -1.080 53.856 54.840 0.161 0.000 0.839 1071 L CB 1.571 43.755 42.059 0.209 0.000 1.276 1071 L HN 0.609 nan 8.230 nan 0.000 0.403 1072 L N 2.776 124.059 121.223 0.100 0.000 2.622 1072 L HA 0.734 5.074 4.340 0.000 0.000 0.258 1072 L C -1.324 175.498 176.870 -0.081 0.000 0.996 1072 L CA -0.654 54.188 54.840 0.003 0.000 0.858 1072 L CB 2.045 44.103 42.059 -0.002 0.000 1.449 1072 L HN 0.657 nan 8.230 nan 0.000 0.411 1073 M N 2.757 122.247 119.600 -0.183 0.000 2.326 1073 M HA 0.453 4.933 4.480 0.000 0.000 0.292 1073 M C -1.872 174.312 176.300 -0.194 0.000 1.081 1073 M CA -0.389 54.722 55.300 -0.315 0.000 0.919 1073 M CB 1.859 34.069 32.600 -0.649 0.000 1.634 1073 M HN 0.988 nan 8.290 nan 0.000 0.451 1074 N N 4.253 122.876 118.700 -0.128 0.000 2.438 1074 N HA 0.515 5.255 4.740 0.000 0.000 0.282 1074 N C -2.015 173.469 175.510 -0.043 0.000 1.037 1074 N CA -0.189 52.840 53.050 -0.036 0.000 0.942 1074 N CB 1.515 40.042 38.487 0.067 0.000 1.136 1074 N HN 0.514 nan 8.380 nan 0.000 0.481 1075 V N 2.069 121.952 119.914 -0.051 0.000 2.604 1075 V HA 0.533 4.653 4.120 0.000 0.000 0.305 1075 V C -0.042 176.033 176.094 -0.032 0.000 1.043 1075 V CA -0.663 61.606 62.300 -0.052 0.000 0.888 1075 V CB 1.659 33.439 31.823 -0.071 0.000 0.995 1075 V HN 0.868 nan 8.190 nan 0.000 0.429 1076 T N 0.575 115.113 114.554 -0.026 0.000 2.916 1076 T HA 0.866 5.216 4.350 0.000 0.000 0.298 1076 T C -0.286 174.401 174.700 -0.022 0.000 1.031 1076 T CA -0.367 61.718 62.100 -0.024 0.000 0.993 1076 T CB 1.897 70.753 68.868 -0.020 0.000 1.045 1076 T HN 1.130 nan 8.240 nan 0.000 0.454 1077 G N 0.720 109.507 108.800 -0.022 0.000 2.694 1077 G HA2 0.791 4.752 3.960 0.000 0.000 0.290 1077 G HA3 0.791 4.752 3.960 0.000 0.000 0.290 1077 G C -1.038 173.854 174.900 -0.012 0.000 1.386 1077 G CA -0.684 44.407 45.100 -0.016 0.000 0.872 1077 G HN 1.472 nan 8.290 nan 0.000 0.475 1078 S N -0.968 114.730 115.700 -0.003 0.000 2.570 1078 S HA 0.888 5.358 4.470 0.000 0.000 0.270 1078 S C -0.715 173.890 174.600 0.008 0.000 1.149 1078 S CA -0.974 57.225 58.200 -0.001 0.000 0.837 1078 S CB 2.509 65.709 63.200 -0.001 0.000 1.124 1078 S HN 1.389 nan 8.310 nan 0.000 0.465 1079 R N -0.313 120.189 120.500 0.003 0.000 2.716 1079 R HA 0.731 5.071 4.340 0.000 0.000 0.271 1079 R C -1.636 174.667 176.300 0.005 0.000 1.028 1079 R CA -0.890 55.211 56.100 0.001 0.000 0.883 1079 R CB 1.077 31.362 30.300 -0.025 0.000 1.250 1079 R HN 0.546 nan 8.270 nan 0.000 0.465 1080 S N 0.402 116.101 115.700 -0.001 0.000 2.480 1080 S HA 0.178 4.648 4.470 0.000 0.000 0.286 1080 S C 0.932 175.566 174.600 0.056 0.000 1.180 1080 S CA -0.304 57.899 58.200 0.004 0.000 1.075 1080 S CB 1.691 64.875 63.200 -0.027 0.000 0.996 1080 S HN 0.726 nan 8.310 nan 0.000 0.487 1081 T N -0.813 113.787 114.554 0.077 0.000 3.014 1081 T HA 0.051 4.401 4.350 0.000 0.000 0.263 1081 T C 0.551 175.372 174.700 0.202 0.000 1.078 1081 T CA 0.508 62.695 62.100 0.144 0.000 1.135 1081 T CB -0.234 68.677 68.868 0.072 0.000 0.895 1081 T HN 0.442 nan 8.240 nan 0.000 0.480 1082 N N 2.901 121.660 118.700 0.098 0.000 2.804 1082 N HA 0.390 5.130 4.740 0.000 0.000 0.251 1082 N C -2.846 172.653 175.510 -0.018 0.000 1.250 1082 N CA -1.812 51.283 53.050 0.076 0.000 0.820 1082 N CB 1.246 39.765 38.487 0.053 0.000 1.156 1082 N HN 0.276 nan 8.380 nan 0.000 0.512 1083 P HA 0.340 nan 4.420 nan 0.000 0.278 1083 P C -0.082 177.129 177.300 -0.148 0.000 1.266 1083 P CA -0.280 62.704 63.100 -0.194 0.000 0.807 1083 P CB 1.651 33.099 31.700 -0.421 0.000 1.094 1084 T N -1.421 113.070 114.554 -0.105 0.000 3.034 1084 T HA -0.001 4.349 4.350 0.000 0.000 0.248 1084 T C 1.254 175.908 174.700 -0.077 0.000 1.040 1084 T CA 0.509 62.567 62.100 -0.070 0.000 1.107 1084 T CB -0.240 68.603 68.868 -0.042 0.000 0.932 1084 T HN 0.411 nan 8.240 nan 0.000 0.474 1085 D N 1.573 121.922 120.400 -0.085 0.000 2.104 1085 D HA -0.030 4.611 4.640 0.000 0.000 0.194 1085 D C 1.785 178.037 176.300 -0.080 0.000 0.994 1085 D CA 1.725 55.688 54.000 -0.062 0.000 0.830 1085 D CB -0.118 40.666 40.800 -0.026 0.000 0.959 1085 D HN 0.566 nan 8.370 nan 0.000 0.452 1086 G N 0.266 108.947 108.800 -0.199 0.000 2.154 1086 G HA2 -0.253 3.707 3.960 0.000 0.000 0.186 1086 G HA3 -0.253 3.707 3.960 0.000 0.000 0.186 1086 G C -0.260 174.472 174.900 -0.279 0.000 1.000 1086 G CA -0.032 44.921 45.100 -0.244 0.000 0.664 1086 G HN 0.368 nan 8.290 nan 0.000 0.513 1087 Y N 0.797 120.839 120.300 -0.430 0.000 2.417 1087 Y HA 0.648 5.198 4.550 0.000 0.000 0.336 1087 Y C 0.466 176.154 175.900 -0.353 0.000 0.961 1087 Y CA -1.858 56.082 58.100 -0.267 0.000 1.215 1087 Y CB 0.342 38.719 38.460 -0.138 0.000 1.120 1087 Y HN -0.001 nan 8.280 nan 0.000 0.499 1088 F N 3.241 122.918 119.950 -0.454 0.000 2.727 1088 F HA 0.328 4.855 4.527 -0.000 0.000 0.302 1088 F C 1.566 177.018 175.800 -0.580 0.000 1.097 1088 F CA 0.140 57.903 58.000 -0.396 0.000 1.330 1088 F CB -0.120 38.754 39.000 -0.211 0.000 1.084 1088 F HN 0.631 nan 8.300 nan 0.000 0.578 1089 G N 0.413 108.563 108.800 -1.083 0.000 2.588 1089 G HA2 0.400 4.360 3.960 0.000 0.000 0.278 1089 G HA3 0.400 4.360 3.960 0.000 0.000 0.278 1089 G C -0.300 174.380 174.900 -0.366 0.000 1.307 1089 G CA -0.693 43.977 45.100 -0.715 0.000 1.016 1089 G HN 0.040 nan 8.290 nan 0.000 0.503 1090 L N 0.106 121.298 121.223 -0.051 0.000 2.410 1090 L HA 0.231 4.571 4.340 0.000 0.000 0.273 1090 L C 1.807 178.797 176.870 0.201 0.000 1.152 1090 L CA -0.157 54.712 54.840 0.049 0.000 0.855 1090 L CB 1.041 43.120 42.059 0.033 0.000 1.129 1090 L HN 0.599 nan 8.230 nan 0.000 0.463 1091 R N 1.456 122.056 120.500 0.167 0.000 2.189 1091 R HA 0.115 4.455 4.340 0.000 0.000 0.203 1091 R C 0.138 176.483 176.300 0.075 0.000 1.012 1091 R CA 0.360 56.567 56.100 0.178 0.000 1.015 1091 R CB 0.465 30.846 30.300 0.134 0.000 0.938 1091 R HN 0.647 nan 8.270 nan 0.000 0.472 1092 E N 0.774 121.003 120.200 0.049 0.000 2.335 1092 E HA 0.225 4.576 4.350 0.000 0.000 0.280 1092 E C -1.733 174.870 176.600 0.005 0.000 0.918 1092 E CA -0.571 55.840 56.400 0.019 0.000 0.765 1092 E CB 1.941 31.648 29.700 0.011 0.000 1.218 1092 E HN -0.101 nan 8.360 nan 0.000 0.425 1093 I N 4.463 125.027 120.570 -0.009 0.000 2.500 1093 I HA 0.401 4.571 4.170 0.000 0.000 0.286 1093 I C -1.738 174.365 176.117 -0.024 0.000 1.063 1093 I CA -0.600 60.686 61.300 -0.022 0.000 1.062 1093 I CB 1.304 39.282 38.000 -0.037 0.000 1.223 1093 I HN 0.593 nan 8.210 nan 0.000 0.435 1094 N N 8.562 127.253 118.700 -0.014 0.000 2.422 1094 N HA 0.420 5.160 4.740 0.000 0.000 0.266 1094 N C -0.819 174.695 175.510 0.006 0.000 1.007 1094 N CA -0.393 52.659 53.050 0.002 0.000 0.941 1094 N CB 2.289 40.778 38.487 0.003 0.000 1.115 1094 N HN 0.548 nan 8.380 nan 0.000 0.492 1095 L N 2.353 123.594 121.223 0.030 0.000 2.272 1095 L HA 0.295 4.635 4.340 0.000 0.000 0.289 1095 L C 0.293 177.224 176.870 0.102 0.000 1.032 1095 L CA -0.480 54.363 54.840 0.006 0.000 0.810 1095 L CB 0.946 43.014 42.059 0.016 0.000 1.205 1095 L HN 0.455 nan 8.230 nan 0.000 0.422 1096 H N 3.494 122.514 119.070 -0.083 0.000 2.762 1096 H HA 0.221 4.777 4.556 0.000 0.000 0.310 1096 H C -1.386 173.929 175.328 -0.022 0.000 1.004 1096 H CA -0.771 55.281 56.048 0.007 0.000 1.267 1096 H CB 0.880 30.650 29.762 0.014 0.000 1.437 1096 H HN 0.517 nan 8.280 nan 0.000 0.498 1097 W N 3.420 124.607 121.300 -0.189 0.000 2.251 1097 W HA 0.219 4.879 4.660 0.000 0.000 0.329 1097 W C 0.201 176.484 176.519 -0.393 0.000 1.234 1097 W CA -0.462 56.757 57.345 -0.210 0.000 1.228 1097 W CB 0.708 30.130 29.460 -0.063 0.000 1.135 1097 W HN 0.610 nan 8.180 nan 0.000 0.576 1098 E N 3.317 123.536 120.200 0.031 0.000 2.373 1098 E HA 0.404 4.754 4.350 0.000 0.000 0.251 1098 E C -1.469 175.234 176.600 0.171 0.000 0.923 1098 E CA -0.324 56.081 56.400 0.007 0.000 0.798 1098 E CB 0.442 30.138 29.700 -0.007 0.000 1.303 1098 E HN 0.420 nan 8.360 nan 0.000 0.412 1099 I N 3.852 124.505 120.570 0.138 0.000 2.362 1099 I HA 0.290 4.460 4.170 0.000 0.000 0.289 1099 I C -0.722 175.440 176.117 0.074 0.000 0.994 1099 I CA -1.033 60.364 61.300 0.163 0.000 1.158 1099 I CB 1.278 39.347 38.000 0.115 0.000 1.315 1099 I HN 0.546 nan 8.210 nan 0.000 0.451 1100 H N 3.951 123.031 119.070 0.017 0.000 2.690 1100 H HA 0.541 5.097 4.556 -0.000 0.000 0.289 1100 H C -0.316 175.016 175.328 0.007 0.000 1.089 1100 H CA -0.051 55.995 56.048 -0.003 0.000 1.299 1100 H CB 1.158 30.927 29.762 0.012 0.000 1.405 1100 H HN 0.534 nan 8.280 nan 0.000 0.463 1101 S N 3.569 119.300 115.700 0.051 0.000 2.550 1101 S HA 0.321 4.791 4.470 0.000 0.000 0.270 1101 S C -2.277 172.420 174.600 0.162 0.000 1.145 1101 S CA -1.427 56.817 58.200 0.072 0.000 0.852 1101 S CB 1.676 64.893 63.200 0.029 0.000 1.119 1101 S HN 0.346 nan 8.310 nan 0.000 0.465 1102 P HA 0.070 nan 4.420 nan 0.000 0.235 1102 P C -0.161 177.187 177.300 0.081 0.000 1.177 1102 P CA 0.090 63.264 63.100 0.124 0.000 0.785 1102 P CB -0.153 31.571 31.700 0.039 0.000 0.885 1103 N N 1.283 120.024 118.700 0.070 0.000 2.441 1103 N HA 0.030 4.770 4.740 0.000 0.000 0.251 1103 N C 0.796 176.371 175.510 0.108 0.000 1.242 1103 N CA 0.487 53.555 53.050 0.030 0.000 0.898 1103 N CB 0.564 39.034 38.487 -0.029 0.000 1.100 1103 N HN 0.192 nan 8.380 nan 0.000 0.443 1104 S N 0.722 116.444 115.700 0.038 0.000 2.600 1104 S HA 0.059 4.530 4.470 0.000 0.000 0.265 1104 S C 1.069 175.722 174.600 0.089 0.000 1.325 1104 S CA -0.434 57.797 58.200 0.051 0.000 1.002 1104 S CB 1.006 64.204 63.200 -0.004 0.000 0.921 1104 S HN 0.522 nan 8.310 nan 0.000 0.554 1105 E N 0.822 121.082 120.200 0.101 0.000 2.065 1105 E HA -0.204 4.146 4.350 0.000 0.000 0.201 1105 E C 2.265 178.893 176.600 0.046 0.000 1.016 1105 E CA 1.982 58.429 56.400 0.078 0.000 0.818 1105 E CB -0.757 28.986 29.700 0.071 0.000 0.749 1105 E HN 0.985 nan 8.360 nan 0.000 0.453 1106 T N -0.974 113.599 114.554 0.032 0.000 2.915 1106 T HA -0.140 4.210 4.350 0.000 0.000 0.269 1106 T C 1.645 176.358 174.700 0.023 0.000 1.071 1106 T CA 1.207 63.320 62.100 0.022 0.000 1.132 1106 T CB -0.178 68.697 68.868 0.012 0.000 0.878 1106 T HN 0.161 nan 8.240 nan 0.000 0.479 1107 E N 0.910 121.121 120.200 0.020 0.000 2.028 1107 E HA -0.036 4.314 4.350 0.000 0.000 0.191 1107 E C 2.260 178.894 176.600 0.055 0.000 0.988 1107 E CA 1.054 57.462 56.400 0.014 0.000 0.799 1107 E CB -0.184 29.506 29.700 -0.016 0.000 0.755 1107 E HN 0.355 nan 8.360 nan 0.000 0.447 1108 I N 1.692 122.296 120.570 0.057 0.000 2.194 1108 I HA -0.271 3.899 4.170 0.000 0.000 0.246 1108 I C 2.376 178.542 176.117 0.082 0.000 1.093 1108 I CA 1.363 62.722 61.300 0.098 0.000 1.355 1108 I CB -0.991 37.040 38.000 0.052 0.000 1.046 1108 I HN 0.084 nan 8.210 nan 0.000 0.413 1109 K N 1.383 121.806 120.400 0.037 0.000 1.991 1109 K HA -0.200 4.120 4.320 0.000 0.000 0.212 1109 K C 1.930 178.536 176.600 0.010 0.000 1.049 1109 K CA 1.699 57.990 56.287 0.007 0.000 0.932 1109 K CB -0.220 32.289 32.500 0.015 0.000 0.717 1109 K HN 0.447 nan 8.250 nan 0.000 0.441 1110 E N -0.691 119.533 120.200 0.040 0.000 2.153 1110 E HA -0.172 4.178 4.350 0.000 0.000 0.194 1110 E C 1.965 178.623 176.600 0.098 0.000 0.988 1110 E CA 0.838 57.266 56.400 0.047 0.000 0.811 1110 E CB -0.254 29.464 29.700 0.030 0.000 0.746 1110 E HN 0.344 nan 8.360 nan 0.000 0.466 1111 F N 1.493 121.414 119.950 -0.049 0.000 2.051 1111 F HA -0.183 4.344 4.527 0.000 0.000 0.296 1111 F C 2.139 177.916 175.800 -0.038 0.000 1.122 1111 F CA 1.277 59.257 58.000 -0.032 0.000 1.201 1111 F CB 0.016 38.966 39.000 -0.083 0.000 0.978 1111 F HN -0.121 nan 8.300 nan 0.000 0.472 1112 I N 0.417 120.742 120.570 -0.409 0.000 2.493 1112 I HA -0.249 3.921 4.170 0.000 0.000 0.254 1112 I C 1.495 177.387 176.117 -0.374 0.000 1.160 1112 I CA 1.202 62.101 61.300 -0.669 0.000 1.445 1112 I CB -0.607 36.974 38.000 -0.698 0.000 1.086 1112 I HN 0.205 nan 8.210 nan 0.000 0.433 1113 D N 0.479 120.775 120.400 -0.173 0.000 2.178 1113 D HA -0.182 4.458 4.640 0.000 0.000 0.202 1113 D C 1.848 178.106 176.300 -0.070 0.000 0.974 1113 D CA 1.077 55.023 54.000 -0.091 0.000 0.841 1113 D CB -0.147 40.643 40.800 -0.016 0.000 0.953 1113 D HN 0.306 nan 8.370 nan 0.000 0.478 1114 F N 0.604 120.425 119.950 -0.215 0.000 2.098 1114 F HA -0.162 4.365 4.527 0.000 0.000 0.294 1114 F C 2.140 177.797 175.800 -0.239 0.000 1.107 1114 F CA 0.787 58.682 58.000 -0.176 0.000 1.234 1114 F CB -0.083 38.852 39.000 -0.108 0.000 1.002 1114 F HN -0.230 nan 8.300 nan 0.000 0.472 1115 V N 0.141 119.777 119.914 -0.464 0.000 2.282 1115 V HA -0.363 3.757 4.120 0.000 0.000 0.249 1115 V C 2.417 178.273 176.094 -0.397 0.000 1.057 1115 V CA 2.290 64.279 62.300 -0.519 0.000 1.032 1115 V CB -1.135 30.311 31.823 -0.628 0.000 0.645 1115 V HN 0.395 nan 8.190 nan 0.000 0.447 1116 S N -0.642 114.827 115.700 -0.385 0.000 2.370 1116 S HA -0.217 4.253 4.470 0.000 0.000 0.226 1116 S C 1.873 176.169 174.600 -0.507 0.000 1.033 1116 S CA 1.454 59.314 58.200 -0.565 0.000 1.011 1116 S CB -0.321 62.497 63.200 -0.638 0.000 0.852 1116 S HN 0.605 nan 8.310 nan 0.000 0.457 1117 K N 0.177 120.362 120.400 -0.357 0.000 2.439 1117 K HA 0.087 4.407 4.320 0.000 0.000 0.197 1117 K C 2.055 178.496 176.600 -0.264 0.000 1.041 1117 K CA 0.615 56.755 56.287 -0.244 0.000 0.970 1117 K CB 0.052 32.453 32.500 -0.165 0.000 0.773 1117 K HN 0.039 nan 8.250 nan 0.000 0.479 1118 R N -0.129 120.152 120.500 -0.365 0.000 2.369 1118 R HA 0.081 4.421 4.340 0.000 0.000 0.210 1118 R C 0.115 176.305 176.300 -0.184 0.000 0.881 1118 R CA -0.053 55.853 56.100 -0.323 0.000 1.031 1118 R CB 0.404 30.372 30.300 -0.554 0.000 1.184 1118 R HN 0.185 nan 8.270 nan 0.000 0.581 1119 c N 2.127 120.640 118.600 -0.145 0.000 2.648 1119 c HA 0.273 4.843 4.570 0.000 0.000 0.415 1119 c C -1.202 172.890 174.090 0.002 0.000 1.366 1119 c CA -1.765 54.543 56.329 -0.036 0.000 1.756 1119 c CB 1.004 43.536 42.510 0.037 0.000 2.549 1119 c HN 0.330 nan 8.230 nan 0.000 0.597 1120 P HA -0.132 nan 4.420 nan 0.000 0.214 1120 P C 1.690 179.004 177.300 0.022 0.000 1.163 1120 P CA 3.090 66.200 63.100 0.016 0.000 0.889 1120 P CB -0.029 31.685 31.700 0.024 0.000 0.790 1121 A N -0.625 122.204 122.820 0.014 0.000 1.841 1121 A HA -0.294 4.026 4.320 0.000 0.000 0.216 1121 A C 2.365 179.980 177.584 0.051 0.000 1.199 1121 A CA 1.998 54.038 52.037 0.005 0.000 0.621 1121 A CB -2.107 16.884 19.000 -0.016 0.000 0.835 1121 A HN 0.222 nan 8.150 nan 0.000 0.445 1122 H N 0.276 119.335 119.070 -0.019 0.000 2.394 1122 H HA -0.170 4.387 4.556 0.000 0.000 0.297 1122 H C 1.993 177.315 175.328 -0.009 0.000 1.113 1122 H CA 2.140 58.184 56.048 -0.007 0.000 1.277 1122 H CB -0.290 29.477 29.762 0.008 0.000 1.370 1122 H HN 0.515 nan 8.280 nan 0.000 0.506 1123 N N -0.708 118.093 118.700 0.168 0.000 2.084 1123 N HA -0.111 4.629 4.740 0.000 0.000 0.190 1123 N C 1.931 177.481 175.510 0.065 0.000 1.030 1123 N CA 2.115 55.225 53.050 0.100 0.000 0.849 1123 N CB -0.338 38.173 38.487 0.041 0.000 1.012 1123 N HN 0.296 nan 8.380 nan 0.000 0.423 1124 T N 0.827 115.405 114.554 0.040 0.000 2.635 1124 T HA -0.111 4.239 4.350 0.000 0.000 0.267 1124 T C 1.821 176.528 174.700 0.010 0.000 1.040 1124 T CA 1.017 63.128 62.100 0.018 0.000 1.156 1124 T CB -0.462 68.406 68.868 0.000 0.000 0.863 1124 T HN 0.169 nan 8.240 nan 0.000 0.430 1125 L N 0.882 122.100 121.223 -0.008 0.000 2.465 1125 L HA -0.029 4.312 4.340 0.000 0.000 0.224 1125 L C 2.922 179.773 176.870 -0.032 0.000 1.145 1125 L CA 0.553 55.373 54.840 -0.033 0.000 0.834 1125 L CB -0.480 41.529 42.059 -0.083 0.000 0.944 1125 L HN 0.197 nan 8.230 nan 0.000 0.451 1126 Q N 0.427 120.229 119.800 0.004 0.000 2.084 1126 Q HA -0.138 4.202 4.340 0.000 0.000 0.202 1126 Q C 2.139 178.148 176.000 0.016 0.000 0.978 1126 Q CA 1.747 57.568 55.803 0.030 0.000 0.844 1126 Q CB -0.357 28.438 28.738 0.095 0.000 0.898 1126 Q HN 0.532 nan 8.270 nan 0.000 0.426 1127 G N -0.275 108.535 108.800 0.016 0.000 2.848 1127 G HA2 0.057 4.017 3.960 0.000 0.000 0.208 1127 G HA3 0.057 4.017 3.960 0.000 0.000 0.208 1127 G C 1.462 176.361 174.900 -0.002 0.000 1.152 1127 G CA 0.368 45.473 45.100 0.009 0.000 0.789 1127 G HN 0.176 nan 8.290 nan 0.000 0.531 1128 V N 1.295 121.206 119.914 -0.006 0.000 2.214 1128 V HA -0.183 3.937 4.120 0.000 0.000 0.245 1128 V C 2.477 178.538 176.094 -0.054 0.000 1.047 1128 V CA 2.879 65.171 62.300 -0.013 0.000 0.998 1128 V CB -0.607 31.219 31.823 0.005 0.000 0.633 1128 V HN 1.085 nan 8.190 nan 0.000 0.446 1129 S N -2.079 113.582 115.700 -0.065 0.000 1.670 1129 S HA -0.321 4.149 4.470 0.000 0.000 0.245 1129 S C 1.057 175.570 174.600 -0.145 0.000 0.926 1129 S CA 1.182 59.330 58.200 -0.088 0.000 1.287 1129 S CB -1.616 61.533 63.200 -0.085 0.000 1.553 1129 S HN 0.623 nan 8.310 nan 0.000 0.527 1130 Q N 0.593 120.252 119.800 -0.235 0.000 2.282 1130 Q HA 0.525 4.865 4.340 0.000 0.000 0.206 1130 Q C 0.128 175.989 176.000 -0.231 0.000 0.878 1130 Q CA 0.384 55.923 55.803 -0.441 0.000 0.944 1130 Q CB 0.678 28.731 28.738 -1.141 0.000 1.100 1130 Q HN 0.661 nan 8.270 nan 0.000 0.509 1131 L N 0.813 121.978 121.223 -0.097 0.000 2.334 1131 L HA 0.424 4.764 4.340 0.000 0.000 0.276 1131 L C -1.032 175.824 176.870 -0.024 0.000 1.014 1131 L CA -0.426 54.410 54.840 -0.006 0.000 0.815 1131 L CB 1.603 43.679 42.059 0.028 0.000 1.268 1131 L HN -0.237 nan 8.230 nan 0.000 0.428 1132 K N 5.670 126.063 120.400 -0.011 0.000 2.413 1132 K HA 0.522 4.842 4.320 0.000 0.000 0.257 1132 K C -1.493 175.097 176.600 -0.016 0.000 0.946 1132 K CA -0.496 55.783 56.287 -0.013 0.000 0.823 1132 K CB 0.965 33.460 32.500 -0.008 0.000 1.109 1132 K HN 0.723 nan 8.250 nan 0.000 0.427 1133 I N 4.492 125.047 120.570 -0.026 0.000 2.306 1133 I HA 0.175 4.345 4.170 0.000 0.000 0.288 1133 I C -0.268 175.853 176.117 0.007 0.000 1.036 1133 I CA -0.837 60.436 61.300 -0.045 0.000 1.221 1133 I CB 0.986 38.901 38.000 -0.140 0.000 1.385 1133 I HN 0.478 nan 8.210 nan 0.000 0.472 1134 N N 6.213 124.924 118.700 0.019 0.000 2.479 1134 N HA 0.463 5.204 4.740 0.000 0.000 0.285 1134 N C -0.739 174.826 175.510 0.091 0.000 1.075 1134 N CA -0.260 52.820 53.050 0.049 0.000 0.967 1134 N CB 2.646 41.153 38.487 0.032 0.000 1.137 1134 N HN 0.192 nan 8.380 nan 0.000 0.472 1135 V N 2.650 122.642 119.914 0.130 0.000 2.709 1135 V HA 0.543 4.663 4.120 0.000 0.000 0.308 1135 V C -0.386 175.825 176.094 0.195 0.000 1.062 1135 V CA -0.976 61.446 62.300 0.204 0.000 0.901 1135 V CB 1.922 33.906 31.823 0.268 0.000 1.003 1135 V HN 0.816 nan 8.190 nan 0.000 0.425 1136 N N 2.592 121.451 118.700 0.266 0.000 2.598 1136 N HA 0.645 5.385 4.740 0.000 0.000 0.263 1136 N C -1.566 174.186 175.510 0.403 0.000 1.254 1136 N CA -0.537 52.663 53.050 0.251 0.000 0.863 1136 N CB 2.598 41.180 38.487 0.159 0.000 1.586 1136 N HN 0.670 nan 8.380 nan 0.000 0.491 1137 V N -0.986 119.109 119.914 0.302 0.000 2.914 1137 V HA 0.751 4.871 4.120 0.000 0.000 0.314 1137 V C -0.963 175.257 176.094 0.210 0.000 1.084 1137 V CA -0.218 62.248 62.300 0.277 0.000 0.963 1137 V CB 1.979 33.893 31.823 0.152 0.000 1.025 1137 V HN 0.767 nan 8.190 nan 0.000 0.432 1138 T N 7.139 121.778 114.554 0.143 0.000 2.821 1138 T HA 0.417 4.767 4.350 0.000 0.000 0.307 1138 T C -0.362 174.322 174.700 -0.026 0.000 1.034 1138 T CA -0.097 62.063 62.100 0.101 0.000 0.953 1138 T CB 0.501 69.460 68.868 0.152 0.000 0.968 1138 T HN 0.717 nan 8.240 nan 0.000 0.462 1139 L N 5.086 126.262 121.223 -0.079 0.000 2.290 1139 L HA 0.542 4.882 4.340 0.000 0.000 0.284 1139 L C -0.812 175.831 176.870 -0.377 0.000 1.078 1139 L CA -0.456 54.257 54.840 -0.210 0.000 0.815 1139 L CB 0.657 42.589 42.059 -0.213 0.000 1.162 1139 L HN 0.334 nan 8.230 nan 0.000 0.435 1140 V N 4.736 124.369 119.914 -0.467 0.000 2.350 1140 V HA 0.371 4.491 4.120 0.000 0.000 0.285 1140 V C 0.108 175.937 176.094 -0.442 0.000 1.014 1140 V CA -0.861 61.123 62.300 -0.527 0.000 0.831 1140 V CB 1.120 32.449 31.823 -0.822 0.000 1.000 1140 V HN 0.660 nan 8.190 nan 0.000 0.433 1141 H N 0.000 119.012 119.070 -0.096 0.000 2.539 1141 H HA 0.000 4.556 4.556 0.000 0.000 0.296 1141 H CA 0.000 56.023 56.048 -0.041 0.000 1.023 1141 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 1141 H HN 0.000 nan 8.280 nan 0.000 0.496