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 1obv_1_A DATA FIRST_RESID 1001 DATA SEQUENCE AKKIGLFYGT QTGKTESVAE IIRDEFGNDV VTLHDVSQAE VTDLNDYQYL DATA SEQUENCE IIGCPTWNIG ELQSDWEGLY SELDDVDFNG KLVAYFGTGD QIGFADNFQD DATA SEQUENCE AIGILEEKIS QRGGKTVGYW STDGYDFNDS KALRNGKFVG LALDEDNQSD DATA SEQUENCE LTDDRIKSWV AQLKSEFGL 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 1001 A HA 0.000 nan 4.320 nan 0.000 0.244 1001 A C 0.000 177.599 177.584 0.024 0.000 1.274 1001 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1001 A CB 0.000 19.006 19.000 0.010 0.000 0.831 1002 K N -0.208 120.210 120.400 0.031 0.000 2.709 1002 K HA 0.436 4.761 4.320 0.008 0.000 0.288 1002 K C -0.822 175.833 176.600 0.093 0.000 1.362 1002 K CA -0.336 55.993 56.287 0.071 0.000 1.002 1002 K CB 0.336 32.870 32.500 0.057 0.000 1.407 1002 K HN 0.152 nan 8.250 nan 0.000 0.526 1003 K N 0.970 121.421 120.400 0.084 0.000 2.424 1003 K HA 0.346 4.670 4.320 0.008 0.000 0.200 1003 K C 0.155 176.844 176.600 0.148 0.000 1.279 1003 K CA 0.059 56.408 56.287 0.103 0.000 0.918 1003 K CB 0.708 33.162 32.500 -0.077 0.000 1.287 1003 K HN 0.371 nan 8.250 nan 0.000 0.502 1004 I N 1.813 122.351 120.570 -0.054 0.000 2.321 1004 I HA 0.217 4.391 4.170 0.008 0.000 0.291 1004 I C 0.041 176.000 176.117 -0.265 0.000 0.998 1004 I CA -0.705 60.473 61.300 -0.204 0.000 1.227 1004 I CB 1.693 39.389 38.000 -0.506 0.000 1.368 1004 I HN 0.029 nan 8.210 nan 0.000 0.466 1005 G N 7.261 115.751 108.800 -0.517 0.000 2.347 1005 G HA2 0.510 4.474 3.960 0.008 0.000 0.314 1005 G HA3 0.510 4.474 3.960 0.008 0.000 0.314 1005 G C -0.879 173.867 174.900 -0.257 0.000 1.126 1005 G CA -0.437 44.097 45.100 -0.942 0.000 0.929 1005 G HN 0.563 nan 8.290 nan 0.000 0.441 1006 L N 3.225 124.360 121.223 -0.147 0.000 2.264 1006 L HA 0.576 4.921 4.340 0.008 0.000 0.287 1006 L C -1.058 175.861 176.870 0.082 0.000 1.039 1006 L CA -0.886 54.018 54.840 0.107 0.000 0.829 1006 L CB 0.249 42.404 42.059 0.160 0.000 1.211 1006 L HN 0.345 nan 8.230 nan 0.000 0.427 1007 F N 5.690 125.795 119.950 0.259 0.000 2.385 1007 F HA 0.395 4.927 4.527 0.007 0.000 0.360 1007 F C -0.051 175.973 175.800 0.373 0.000 1.122 1007 F CA -0.459 57.677 58.000 0.226 0.000 1.090 1007 F CB 0.725 39.813 39.000 0.146 0.000 1.150 1007 F HN 0.369 nan 8.300 nan 0.000 0.472 1008 Y N 0.613 121.084 120.300 0.285 0.000 2.602 1008 Y HA 0.981 5.535 4.550 0.006 0.000 0.342 1008 Y C -0.425 175.564 175.900 0.149 0.000 1.029 1008 Y CA -1.933 56.349 58.100 0.304 0.000 1.080 1008 Y CB 1.674 40.272 38.460 0.230 0.000 1.284 1008 Y HN 0.637 nan 8.280 nan 0.000 0.485 1009 G N 0.185 109.183 108.800 0.330 0.000 2.620 1009 G HA2 0.534 4.499 3.960 0.008 0.000 0.301 1009 G HA3 0.534 4.499 3.960 0.008 0.000 0.301 1009 G C -1.693 173.393 174.900 0.309 0.000 1.347 1009 G CA -0.909 44.280 45.100 0.149 0.000 0.971 1009 G HN 0.837 nan 8.290 nan 0.000 0.488 1010 T N -0.267 114.414 114.554 0.212 0.000 2.932 1010 T HA 0.413 4.768 4.350 0.008 0.000 0.318 1010 T C -0.129 174.612 174.700 0.068 0.000 1.265 1010 T CA -0.463 61.763 62.100 0.211 0.000 1.036 1010 T CB 2.025 71.055 68.868 0.270 0.000 1.209 1010 T HN 0.299 nan 8.240 nan 0.000 0.484 1011 Q N 1.246 121.070 119.800 0.040 0.000 2.387 1011 Q HA 0.146 4.491 4.340 0.008 0.000 0.208 1011 Q C 1.807 177.790 176.000 -0.028 0.000 0.935 1011 Q CA 1.523 57.211 55.803 -0.192 0.000 0.891 1011 Q CB 0.104 28.341 28.738 -0.835 0.000 1.007 1011 Q HN 0.878 nan 8.270 nan 0.000 0.548 1012 T N -3.444 111.207 114.554 0.162 0.000 3.174 1012 T HA 0.451 4.806 4.350 0.008 0.000 0.269 1012 T C 1.103 175.881 174.700 0.129 0.000 1.017 1012 T CA 0.519 62.712 62.100 0.156 0.000 0.899 1012 T CB 0.736 69.751 68.868 0.245 0.000 1.077 1012 T HN 0.378 nan 8.240 nan 0.000 0.552 1013 G N 2.144 111.021 108.800 0.128 0.000 2.205 1013 G HA2 -0.336 3.629 3.960 0.008 0.000 0.261 1013 G HA3 -0.336 3.629 3.960 0.008 0.000 0.261 1013 G C 1.178 176.130 174.900 0.087 0.000 0.980 1013 G CA 0.376 45.536 45.100 0.100 0.000 0.632 1013 G HN 0.436 nan 8.290 nan 0.000 0.533 1014 K N 0.275 120.742 120.400 0.111 0.000 2.009 1014 K HA -0.076 4.249 4.320 0.008 0.000 0.210 1014 K C 2.496 179.149 176.600 0.089 0.000 1.049 1014 K CA 1.947 58.285 56.287 0.086 0.000 0.929 1014 K CB -1.077 31.477 32.500 0.089 0.000 0.714 1014 K HN 0.442 nan 8.250 nan 0.000 0.440 1015 T N 1.391 116.027 114.554 0.137 0.000 2.788 1015 T HA -0.154 4.201 4.350 0.008 0.000 0.268 1015 T C 1.850 176.616 174.700 0.109 0.000 1.044 1015 T CA 1.438 63.655 62.100 0.195 0.000 1.139 1015 T CB -0.049 68.942 68.868 0.206 0.000 0.867 1015 T HN 0.407 nan 8.240 nan 0.000 0.454 1016 E N 0.579 120.758 120.200 -0.036 0.000 2.072 1016 E HA -0.105 4.250 4.350 0.008 0.000 0.191 1016 E C 2.306 178.770 176.600 -0.226 0.000 0.985 1016 E CA 1.042 57.222 56.400 -0.367 0.000 0.801 1016 E CB -0.019 29.537 29.700 -0.239 0.000 0.750 1016 E HN 0.335 nan 8.360 nan 0.000 0.452 1017 S N -0.022 115.625 115.700 -0.088 0.000 2.368 1017 S HA -0.137 4.338 4.470 0.008 0.000 0.225 1017 S C 2.000 176.553 174.600 -0.078 0.000 1.030 1017 S CA 1.116 59.276 58.200 -0.067 0.000 0.999 1017 S CB -0.113 63.072 63.200 -0.025 0.000 0.844 1017 S HN 0.152 nan 8.310 nan 0.000 0.459 1018 V N 1.948 121.828 119.914 -0.056 0.000 2.407 1018 V HA -0.181 3.943 4.120 0.008 0.000 0.248 1018 V C 2.619 178.585 176.094 -0.213 0.000 1.055 1018 V CA 1.590 63.821 62.300 -0.115 0.000 1.049 1018 V CB -1.198 30.584 31.823 -0.067 0.000 0.662 1018 V HN 0.535 nan 8.190 nan 0.000 0.455 1019 A N -0.102 122.627 122.820 -0.153 0.000 1.908 1019 A HA -0.264 4.061 4.320 0.008 0.000 0.218 1019 A C 2.156 179.660 177.584 -0.134 0.000 1.181 1019 A CA 1.996 53.945 52.037 -0.147 0.000 0.627 1019 A CB -0.465 18.439 19.000 -0.160 0.000 0.818 1019 A HN 0.644 nan 8.150 nan 0.000 0.445 1020 E N -0.345 119.770 120.200 -0.142 0.000 2.106 1020 E HA -0.127 4.228 4.350 0.008 0.000 0.192 1020 E C 1.853 178.416 176.600 -0.062 0.000 0.984 1020 E CA 1.141 57.485 56.400 -0.094 0.000 0.806 1020 E CB -0.285 29.361 29.700 -0.090 0.000 0.750 1020 E HN 0.719 nan 8.360 nan 0.000 0.458 1021 I N 0.976 121.500 120.570 -0.077 0.000 2.202 1021 I HA -0.255 3.919 4.170 0.008 0.000 0.242 1021 I C 2.372 178.464 176.117 -0.043 0.000 1.091 1021 I CA 0.971 62.235 61.300 -0.060 0.000 1.368 1021 I CB -0.236 37.719 38.000 -0.075 0.000 1.058 1021 I HN 0.097 nan 8.210 nan 0.000 0.410 1022 I N 0.553 121.086 120.570 -0.061 0.000 2.163 1022 I HA -0.349 3.826 4.170 0.008 0.000 0.243 1022 I C 2.853 179.070 176.117 0.166 0.000 1.085 1022 I CA 1.408 62.727 61.300 0.032 0.000 1.347 1022 I CB -0.547 37.448 38.000 -0.008 0.000 1.044 1022 I HN 0.270 nan 8.210 nan 0.000 0.408 1023 R N 1.214 121.772 120.500 0.096 0.000 2.096 1023 R HA -0.231 4.114 4.340 0.008 0.000 0.240 1023 R C 1.682 178.046 176.300 0.106 0.000 1.139 1023 R CA 2.326 58.490 56.100 0.106 0.000 0.952 1023 R CB -0.428 29.883 30.300 0.019 0.000 0.854 1023 R HN 0.376 nan 8.270 nan 0.000 0.436 1024 D N 0.429 120.856 120.400 0.046 0.000 2.219 1024 D HA -0.121 4.524 4.640 0.008 0.000 0.205 1024 D C 1.710 178.021 176.300 0.019 0.000 0.970 1024 D CA 0.821 54.836 54.000 0.025 0.000 0.851 1024 D CB -0.082 40.717 40.800 -0.002 0.000 0.943 1024 D HN 0.360 nan 8.370 nan 0.000 0.488 1025 E N -0.183 120.018 120.200 0.001 0.000 2.208 1025 E HA -0.063 4.292 4.350 0.008 0.000 0.193 1025 E C 1.800 178.314 176.600 -0.144 0.000 0.988 1025 E CA 0.227 56.575 56.400 -0.087 0.000 0.828 1025 E CB -0.167 29.442 29.700 -0.152 0.000 0.763 1025 E HN 0.340 nan 8.360 nan 0.000 0.478 1026 F N 0.522 120.458 119.950 -0.023 0.000 2.367 1026 F HA 0.142 4.673 4.527 0.007 0.000 0.298 1026 F C 1.392 177.180 175.800 -0.019 0.000 1.094 1026 F CA 1.118 59.106 58.000 -0.020 0.000 1.409 1026 F CB 0.303 39.291 39.000 -0.019 0.000 1.064 1026 F HN 0.006 nan 8.300 nan 0.000 0.528 1027 G N 0.456 109.342 108.800 0.144 0.000 2.617 1027 G HA2 -0.191 3.773 3.960 0.008 0.000 0.686 1027 G HA3 -0.191 3.773 3.960 0.008 0.000 0.686 1027 G C -0.544 174.398 174.900 0.070 0.000 1.214 1027 G CA -0.824 44.325 45.100 0.082 0.000 0.796 1027 G HN 0.235 nan 8.290 nan 0.000 0.654 1028 N N 1.258 119.982 118.700 0.040 0.000 1.916 1028 N HA -0.047 4.698 4.740 0.008 0.000 0.307 1028 N C 0.670 176.196 175.510 0.026 0.000 1.322 1028 N CA 1.763 54.829 53.050 0.028 0.000 0.808 1028 N CB -0.086 38.412 38.487 0.019 0.000 1.056 1028 N HN 0.726 nan 8.380 nan 0.000 0.499 1029 D N 1.934 122.347 120.400 0.021 0.000 2.955 1029 D HA -0.167 4.477 4.640 0.008 0.000 0.226 1029 D C 1.153 177.462 176.300 0.014 0.000 1.178 1029 D CA 0.718 54.728 54.000 0.017 0.000 0.808 1029 D CB -0.948 39.862 40.800 0.016 0.000 1.099 1029 D HN 0.337 nan 8.370 nan 0.000 0.421 1030 V N -1.025 118.896 119.914 0.012 0.000 2.426 1030 V HA -0.040 4.084 4.120 0.008 0.000 0.242 1030 V C 1.273 177.318 176.094 -0.082 0.000 1.036 1030 V CA 0.867 63.152 62.300 -0.025 0.000 1.044 1030 V CB 0.403 32.232 31.823 0.010 0.000 0.688 1030 V HN 0.083 nan 8.190 nan 0.000 0.462 1031 V N 1.090 120.958 119.914 -0.077 0.000 2.483 1031 V HA 0.528 4.653 4.120 0.008 0.000 0.295 1031 V C -0.043 176.015 176.094 -0.059 0.000 1.035 1031 V CA -0.319 61.909 62.300 -0.120 0.000 0.896 1031 V CB 1.568 33.300 31.823 -0.151 0.000 0.986 1031 V HN 0.563 nan 8.190 nan 0.000 0.447 1032 T N 3.007 117.523 114.554 -0.062 0.000 2.829 1032 T HA 0.758 5.113 4.350 0.008 0.000 0.280 1032 T C -0.694 173.852 174.700 -0.257 0.000 0.999 1032 T CA -0.700 61.340 62.100 -0.100 0.000 0.983 1032 T CB 1.319 70.220 68.868 0.055 0.000 0.968 1032 T HN 0.334 nan 8.240 nan 0.000 0.446 1033 L N 3.530 124.539 121.223 -0.357 0.000 2.334 1033 L HA 0.509 4.854 4.340 0.008 0.000 0.277 1033 L C 0.131 176.572 176.870 -0.714 0.000 1.075 1033 L CA -0.905 53.765 54.840 -0.284 0.000 0.804 1033 L CB 0.632 42.663 42.059 -0.046 0.000 1.174 1033 L HN 0.668 nan 8.230 nan 0.000 0.438 1034 H N 1.581 120.542 119.070 -0.182 0.000 3.018 1034 H HA 0.146 4.706 4.556 0.007 0.000 0.334 1034 H C -1.295 173.701 175.328 -0.553 0.000 0.983 1034 H CA -0.733 55.067 56.048 -0.413 0.000 1.363 1034 H CB 2.324 31.499 29.762 -0.979 0.000 1.668 1034 H HN 0.523 nan 8.280 nan 0.000 0.513 1035 D N 3.642 123.740 120.400 -0.503 0.000 2.336 1035 D HA 0.006 4.651 4.640 0.008 0.000 0.249 1035 D C 1.558 177.587 176.300 -0.451 0.000 1.213 1035 D CA -0.163 53.346 54.000 -0.819 0.000 0.870 1035 D CB 1.344 41.867 40.800 -0.462 0.000 1.076 1035 D HN 0.416 nan 8.370 nan 0.000 0.483 1036 V N 2.369 121.969 119.914 -0.522 0.000 2.982 1036 V HA -0.219 3.906 4.120 0.008 0.000 0.265 1036 V C 1.955 177.844 176.094 -0.341 0.000 1.122 1036 V CA 1.805 63.825 62.300 -0.468 0.000 1.143 1036 V CB -1.200 30.023 31.823 -1.001 0.000 0.726 1036 V HN 0.540 nan 8.190 nan 0.000 0.507 1037 S N 0.395 115.923 115.700 -0.287 0.000 2.474 1037 S HA -0.133 4.342 4.470 0.008 0.000 0.235 1037 S C 1.584 176.106 174.600 -0.130 0.000 0.997 1037 S CA 1.219 59.309 58.200 -0.184 0.000 0.949 1037 S CB -0.462 62.649 63.200 -0.148 0.000 0.766 1037 S HN 0.804 nan 8.310 nan 0.000 0.517 1038 Q N 0.453 120.178 119.800 -0.124 0.000 2.135 1038 Q HA 0.584 4.929 4.340 0.008 0.000 0.231 1038 Q C -0.186 175.791 176.000 -0.039 0.000 0.817 1038 Q CA -0.147 55.614 55.803 -0.069 0.000 1.073 1038 Q CB 1.285 29.992 28.738 -0.052 0.000 1.176 1038 Q HN 0.601 nan 8.270 nan 0.000 0.478 1039 A N 1.598 124.383 122.820 -0.057 0.000 2.356 1039 A HA 0.577 4.902 4.320 0.008 0.000 0.323 1039 A C -0.637 176.919 177.584 -0.046 0.000 1.119 1039 A CA -0.716 51.320 52.037 -0.003 0.000 0.790 1039 A CB 0.916 19.969 19.000 0.088 0.000 1.273 1039 A HN 0.267 nan 8.150 nan 0.000 0.452 1040 E N 1.057 121.241 120.200 -0.026 0.000 2.191 1040 E HA 0.421 4.775 4.350 0.008 0.000 0.274 1040 E C 0.291 176.848 176.600 -0.073 0.000 0.948 1040 E CA -0.804 55.568 56.400 -0.047 0.000 0.802 1040 E CB 1.797 31.477 29.700 -0.034 0.000 1.137 1040 E HN 0.337 nan 8.360 nan 0.000 0.397 1041 V N 3.048 122.917 119.914 -0.075 0.000 2.527 1041 V HA -0.302 3.822 4.120 0.008 0.000 0.255 1041 V C 2.051 178.072 176.094 -0.123 0.000 1.081 1041 V CA 3.034 65.284 62.300 -0.084 0.000 1.092 1041 V CB -0.852 30.947 31.823 -0.040 0.000 0.673 1041 V HN 0.987 nan 8.190 nan 0.000 0.470 1042 T N -3.638 110.855 114.554 -0.102 0.000 3.035 1042 T HA -0.132 4.222 4.350 0.008 0.000 0.268 1042 T C 1.516 176.156 174.700 -0.100 0.000 1.109 1042 T CA 1.102 63.135 62.100 -0.112 0.000 1.119 1042 T CB -0.487 68.331 68.868 -0.084 0.000 0.900 1042 T HN 0.548 nan 8.240 nan 0.000 0.503 1043 D N 1.415 121.773 120.400 -0.070 0.000 2.218 1043 D HA -0.008 4.637 4.640 0.008 0.000 0.204 1043 D C 1.673 177.985 176.300 0.021 0.000 0.976 1043 D CA 0.667 54.678 54.000 0.019 0.000 0.853 1043 D CB -0.111 40.779 40.800 0.151 0.000 0.939 1043 D HN 0.338 nan 8.370 nan 0.000 0.481 1044 L N 0.923 122.009 121.223 -0.227 0.000 2.376 1044 L HA -0.072 4.273 4.340 0.008 0.000 0.219 1044 L C 1.544 178.376 176.870 -0.064 0.000 1.133 1044 L CA 0.915 55.604 54.840 -0.252 0.000 0.816 1044 L CB -0.689 41.185 42.059 -0.309 0.000 0.933 1044 L HN -0.072 nan 8.230 nan 0.000 0.449 1045 N N -0.549 118.066 118.700 -0.141 0.000 2.459 1045 N HA -0.118 4.626 4.740 0.008 0.000 0.181 1045 N C 1.121 176.555 175.510 -0.126 0.000 1.046 1045 N CA 0.660 53.610 53.050 -0.166 0.000 0.904 1045 N CB -0.154 38.221 38.487 -0.187 0.000 0.964 1045 N HN 0.293 nan 8.380 nan 0.000 0.444 1046 D N -0.705 119.612 120.400 -0.139 0.000 2.363 1046 D HA -0.048 4.597 4.640 0.008 0.000 0.220 1046 D C -0.417 175.584 176.300 -0.497 0.000 0.994 1046 D CA 0.743 54.540 54.000 -0.339 0.000 0.890 1046 D CB 0.174 40.682 40.800 -0.487 0.000 0.906 1046 D HN 0.326 nan 8.370 nan 0.000 0.530 1047 Y N -0.137 120.152 120.300 -0.019 0.000 2.462 1047 Y HA 0.255 4.810 4.550 0.009 0.000 0.346 1047 Y C 1.208 177.062 175.900 -0.077 0.000 0.976 1047 Y CA -0.851 57.246 58.100 -0.004 0.000 1.044 1047 Y CB 1.538 40.041 38.460 0.071 0.000 1.230 1047 Y HN -0.365 nan 8.280 nan 0.000 0.455 1048 Q N 1.213 121.008 119.800 -0.009 0.000 2.319 1048 Q HA 0.146 4.491 4.340 0.008 0.000 0.209 1048 Q C -1.129 174.480 176.000 -0.652 0.000 0.884 1048 Q CA 0.395 55.998 55.803 -0.333 0.000 0.938 1048 Q CB 0.638 29.092 28.738 -0.473 0.000 1.098 1048 Q HN 0.683 nan 8.270 nan 0.000 0.517 1049 Y N 0.152 120.419 120.300 -0.054 0.000 2.329 1049 Y HA 0.478 5.032 4.550 0.007 0.000 0.328 1049 Y C -0.388 175.388 175.900 -0.207 0.000 0.992 1049 Y CA -0.530 57.388 58.100 -0.304 0.000 1.151 1049 Y CB 1.266 39.309 38.460 -0.695 0.000 1.150 1049 Y HN -0.195 nan 8.280 nan 0.000 0.450 1050 L N 4.593 125.834 121.223 0.029 0.000 2.354 1050 L HA 0.689 5.034 4.340 0.008 0.000 0.269 1050 L C -0.787 176.162 176.870 0.131 0.000 1.005 1050 L CA -0.872 54.014 54.840 0.076 0.000 0.819 1050 L CB 2.601 44.726 42.059 0.110 0.000 1.311 1050 L HN 0.536 nan 8.230 nan 0.000 0.423 1051 I N 3.495 124.163 120.570 0.163 0.000 2.439 1051 I HA 0.339 4.514 4.170 0.008 0.000 0.285 1051 I C -0.865 175.415 176.117 0.272 0.000 1.021 1051 I CA -0.524 60.930 61.300 0.256 0.000 1.091 1051 I CB 1.997 40.203 38.000 0.343 0.000 1.242 1051 I HN 0.301 nan 8.210 nan 0.000 0.439 1052 I N 5.536 126.140 120.570 0.057 0.000 2.312 1052 I HA 0.384 4.559 4.170 0.008 0.000 0.290 1052 I C 0.705 176.705 176.117 -0.195 0.000 1.008 1052 I CA -0.260 61.039 61.300 -0.002 0.000 1.226 1052 I CB 1.006 38.810 38.000 -0.327 0.000 1.371 1052 I HN 0.561 nan 8.210 nan 0.000 0.468 1053 G N 4.987 113.648 108.800 -0.232 0.000 2.417 1053 G HA2 0.524 4.489 3.960 0.008 0.000 0.320 1053 G HA3 0.524 4.489 3.960 0.008 0.000 0.320 1053 G C -1.155 173.543 174.900 -0.336 0.000 1.204 1053 G CA -0.344 44.114 45.100 -1.070 0.000 0.923 1053 G HN 0.688 nan 8.290 nan 0.000 0.466 1054 C N 5.490 124.520 119.300 -0.450 0.000 2.947 1054 C HA 0.681 5.146 4.460 0.008 0.000 0.401 1054 C C -2.648 172.243 174.990 -0.164 0.000 1.019 1054 C CA -1.308 57.605 59.018 -0.176 0.000 1.230 1054 C CB 1.962 29.456 27.740 -0.410 0.000 1.644 1054 C HN 0.625 nan 8.230 nan 0.000 0.523 1055 P HA 0.386 nan 4.420 nan 0.000 0.278 1055 P C -0.730 176.573 177.300 0.006 0.000 1.258 1055 P CA 0.165 63.260 63.100 -0.008 0.000 0.811 1055 P CB 1.197 33.002 31.700 0.176 0.000 1.063 1056 T N 1.458 115.914 114.554 -0.163 0.000 2.829 1056 T HA 0.424 4.778 4.350 0.008 0.000 0.282 1056 T C -0.731 173.799 174.700 -0.283 0.000 0.990 1056 T CA 0.103 62.106 62.100 -0.162 0.000 1.028 1056 T CB 0.441 69.163 68.868 -0.243 0.000 0.951 1056 T HN 0.401 nan 8.240 nan 0.000 0.460 1057 W N 0.528 121.712 121.300 -0.192 0.000 3.040 1057 W HA 0.387 5.054 4.660 0.010 0.000 0.344 1057 W C 0.007 176.413 176.519 -0.188 0.000 1.201 1057 W CA -0.905 56.311 57.345 -0.214 0.000 1.119 1057 W CB 0.595 29.977 29.460 -0.131 0.000 1.478 1057 W HN 0.535 nan 8.180 nan 0.000 0.586 1058 N N 1.711 120.494 118.700 0.137 0.000 2.701 1058 N HA -0.239 4.506 4.740 0.008 0.000 0.252 1058 N C -0.461 175.082 175.510 0.056 0.000 1.002 1058 N CA 1.682 54.792 53.050 0.100 0.000 0.758 1058 N CB -1.594 36.967 38.487 0.124 0.000 0.937 1058 N HN 0.592 nan 8.380 nan 0.000 0.538 1059 I N -2.742 117.817 120.570 -0.017 0.000 7.322 1059 I HA -0.271 3.903 4.170 0.008 0.000 0.126 1059 I C 1.203 177.350 176.117 0.050 0.000 1.835 1059 I CA 0.883 62.241 61.300 0.097 0.000 2.047 1059 I CB -1.655 36.466 38.000 0.202 0.000 3.627 1059 I HN 0.572 nan 8.210 nan 0.000 0.172 1060 G N 2.684 111.482 108.800 -0.004 0.000 2.157 1060 G HA2 -0.232 3.733 3.960 0.008 0.000 0.248 1060 G HA3 -0.232 3.733 3.960 0.008 0.000 0.248 1060 G C 0.075 174.952 174.900 -0.039 0.000 0.979 1060 G CA 0.428 45.517 45.100 -0.018 0.000 0.650 1060 G HN 0.676 nan 8.290 nan 0.000 0.529 1061 E N -0.296 119.894 120.200 -0.017 0.000 2.283 1061 E HA 0.594 4.948 4.350 0.008 0.000 0.271 1061 E C 0.702 177.294 176.600 -0.013 0.000 1.031 1061 E CA -0.783 55.609 56.400 -0.013 0.000 0.868 1061 E CB 1.199 30.918 29.700 0.032 0.000 1.094 1061 E HN 0.290 nan 8.360 nan 0.000 0.401 1062 L N 2.118 123.310 121.223 -0.051 0.000 2.436 1062 L HA 0.059 4.403 4.340 0.008 0.000 0.265 1062 L C 0.850 177.758 176.870 0.064 0.000 1.168 1062 L CA -0.316 54.504 54.840 -0.034 0.000 0.815 1062 L CB 0.377 42.384 42.059 -0.088 0.000 1.109 1062 L HN 0.445 nan 8.230 nan 0.000 0.462 1063 Q N 1.567 121.444 119.800 0.129 0.000 2.349 1063 Q HA -0.073 4.271 4.340 0.008 0.000 0.287 1063 Q C 1.068 177.107 176.000 0.064 0.000 1.044 1063 Q CA 0.584 56.454 55.803 0.112 0.000 0.918 1063 Q CB 1.201 30.051 28.738 0.188 0.000 1.242 1063 Q HN 0.810 nan 8.270 nan 0.000 0.405 1064 S N 3.487 119.156 115.700 -0.051 0.000 2.412 1064 S HA -0.242 4.232 4.470 0.008 0.000 0.246 1064 S C 1.028 175.625 174.600 -0.006 0.000 1.073 1064 S CA 2.225 60.397 58.200 -0.048 0.000 1.186 1064 S CB -0.113 63.019 63.200 -0.114 0.000 1.084 1064 S HN 0.783 nan 8.310 nan 0.000 0.434 1065 D N -0.970 119.409 120.400 -0.035 0.000 2.144 1065 D HA -0.112 4.533 4.640 0.008 0.000 0.199 1065 D C 1.667 177.932 176.300 -0.057 0.000 0.984 1065 D CA 0.985 54.937 54.000 -0.080 0.000 0.834 1065 D CB -0.441 40.261 40.800 -0.163 0.000 0.955 1065 D HN 0.639 nan 8.370 nan 0.000 0.465 1066 W N 1.328 122.622 121.300 -0.011 0.000 2.402 1066 W HA -0.140 4.524 4.660 0.006 0.000 0.286 1066 W C 2.485 179.037 176.519 0.055 0.000 1.221 1066 W CA 0.559 57.917 57.345 0.021 0.000 1.257 1066 W CB 0.156 29.619 29.460 0.005 0.000 1.120 1066 W HN -0.062 nan 8.180 nan 0.000 0.551 1067 E N -0.090 120.271 120.200 0.268 0.000 2.077 1067 E HA -0.136 4.218 4.350 0.008 0.000 0.193 1067 E C 2.330 179.057 176.600 0.212 0.000 0.989 1067 E CA 1.967 58.480 56.400 0.189 0.000 0.800 1067 E CB -0.869 28.881 29.700 0.084 0.000 0.746 1067 E HN 0.153 nan 8.360 nan 0.000 0.452 1068 G N 0.366 109.242 108.800 0.127 0.000 2.404 1068 G HA2 -0.222 3.743 3.960 0.008 0.000 0.215 1068 G HA3 -0.222 3.743 3.960 0.008 0.000 0.215 1068 G C 1.469 176.427 174.900 0.097 0.000 1.174 1068 G CA 0.791 45.940 45.100 0.082 0.000 0.780 1068 G HN 0.343 nan 8.290 nan 0.000 0.537 1069 L N -0.432 120.841 121.223 0.084 0.000 2.141 1069 L HA 0.069 4.413 4.340 0.008 0.000 0.209 1069 L C 2.446 179.452 176.870 0.226 0.000 1.094 1069 L CA 1.311 56.191 54.840 0.067 0.000 0.763 1069 L CB -0.772 41.198 42.059 -0.148 0.000 0.908 1069 L HN 0.371 nan 8.230 nan 0.000 0.437 1070 Y N 0.282 120.729 120.300 0.245 0.000 2.114 1070 Y HA -0.331 4.225 4.550 0.010 0.000 0.282 1070 Y C 2.796 178.771 175.900 0.125 0.000 1.165 1070 Y CA 2.059 60.291 58.100 0.219 0.000 1.148 1070 Y CB -0.636 37.931 38.460 0.177 0.000 0.972 1070 Y HN 0.438 nan 8.280 nan 0.000 0.504 1071 S N -0.439 115.322 115.700 0.101 0.000 2.440 1071 S HA -0.206 4.268 4.470 0.008 0.000 0.238 1071 S C 1.434 175.997 174.600 -0.062 0.000 1.010 1071 S CA 1.525 59.719 58.200 -0.011 0.000 0.972 1071 S CB -0.533 62.713 63.200 0.077 0.000 0.774 1071 S HN 0.739 nan 8.310 nan 0.000 0.501 1072 E N 0.784 120.968 120.200 -0.027 0.000 2.474 1072 E HA 0.234 4.588 4.350 0.008 0.000 0.194 1072 E C 1.656 178.245 176.600 -0.019 0.000 1.041 1072 E CA 0.032 56.419 56.400 -0.022 0.000 0.874 1072 E CB -0.184 29.513 29.700 -0.006 0.000 0.914 1072 E HN 0.503 nan 8.360 nan 0.000 0.498 1073 L N 1.296 122.499 121.223 -0.034 0.000 2.083 1073 L HA -0.182 4.163 4.340 0.008 0.000 0.209 1073 L C 1.743 178.629 176.870 0.026 0.000 1.083 1073 L CA 0.932 55.801 54.840 0.048 0.000 0.752 1073 L CB -0.302 41.744 42.059 -0.021 0.000 0.899 1073 L HN 0.046 nan 8.230 nan 0.000 0.433 1074 D N -0.241 120.117 120.400 -0.069 0.000 2.354 1074 D HA -0.192 4.453 4.640 0.008 0.000 0.216 1074 D C 1.127 177.417 176.300 -0.017 0.000 0.970 1074 D CA 1.203 55.177 54.000 -0.044 0.000 0.905 1074 D CB -0.081 40.677 40.800 -0.070 0.000 0.903 1074 D HN 0.334 nan 8.370 nan 0.000 0.508 1075 D N -0.680 119.708 120.400 -0.020 0.000 2.431 1075 D HA 0.072 4.716 4.640 0.008 0.000 0.213 1075 D C -0.375 175.896 176.300 -0.048 0.000 1.130 1075 D CA -0.180 53.802 54.000 -0.029 0.000 0.834 1075 D CB 0.886 41.666 40.800 -0.033 0.000 0.985 1075 D HN -0.146 nan 8.370 nan 0.000 0.504 1076 V N -0.527 119.359 119.914 -0.047 0.000 3.046 1076 V HA 0.441 4.566 4.120 0.008 0.000 0.316 1076 V C -1.446 174.550 176.094 -0.163 0.000 1.104 1076 V CA -0.826 61.385 62.300 -0.149 0.000 1.006 1076 V CB 2.206 33.883 31.823 -0.243 0.000 1.058 1076 V HN -0.034 nan 8.190 nan 0.000 0.440 1077 D N 2.264 122.485 120.400 -0.299 0.000 2.362 1077 D HA 0.358 5.003 4.640 0.008 0.000 0.247 1077 D C -0.648 175.411 176.300 -0.401 0.000 1.050 1077 D CA -0.176 53.702 54.000 -0.204 0.000 0.839 1077 D CB 1.800 42.528 40.800 -0.121 0.000 1.283 1077 D HN 0.453 nan 8.370 nan 0.000 0.477 1078 F N 1.156 121.097 119.950 -0.016 0.000 2.688 1078 F HA 0.198 4.730 4.527 0.009 0.000 0.310 1078 F C 1.134 176.928 175.800 -0.009 0.000 1.098 1078 F CA -0.662 57.330 58.000 -0.012 0.000 1.228 1078 F CB 0.252 39.255 39.000 0.006 0.000 1.042 1078 F HN 0.127 nan 8.300 nan 0.000 0.557 1079 N N 0.983 119.748 118.700 0.109 0.000 2.407 1079 N HA 0.111 4.856 4.740 0.008 0.000 0.250 1079 N C 1.364 176.895 175.510 0.035 0.000 1.236 1079 N CA 1.688 54.780 53.050 0.070 0.000 0.879 1079 N CB 0.767 39.276 38.487 0.037 0.000 1.088 1079 N HN 0.488 nan 8.380 nan 0.000 0.450 1080 G N 1.167 109.988 108.800 0.034 0.000 2.179 1080 G HA2 -0.295 3.669 3.960 0.008 0.000 0.260 1080 G HA3 -0.295 3.669 3.960 0.008 0.000 0.260 1080 G C -0.066 174.814 174.900 -0.034 0.000 0.977 1080 G CA 0.304 45.403 45.100 -0.001 0.000 0.641 1080 G HN 0.563 nan 8.290 nan 0.000 0.533 1081 K N 0.040 120.445 120.400 0.009 0.000 2.138 1081 K HA 0.700 5.025 4.320 0.008 0.000 0.263 1081 K C 0.117 176.744 176.600 0.045 0.000 0.965 1081 K CA -0.751 55.523 56.287 -0.021 0.000 0.868 1081 K CB 1.657 34.203 32.500 0.076 0.000 1.083 1081 K HN 0.142 nan 8.250 nan 0.000 0.443 1082 L N 2.920 124.163 121.223 0.033 0.000 2.282 1082 L HA 0.439 4.783 4.340 0.008 0.000 0.288 1082 L C -0.634 176.406 176.870 0.283 0.000 1.033 1082 L CA -1.072 53.905 54.840 0.227 0.000 0.807 1082 L CB 1.312 43.641 42.059 0.450 0.000 1.209 1082 L HN 0.267 nan 8.230 nan 0.000 0.423 1083 V N 2.152 122.191 119.914 0.209 0.000 2.588 1083 V HA 0.765 4.889 4.120 0.008 0.000 0.304 1083 V C 0.026 176.123 176.094 0.005 0.000 1.042 1083 V CA -0.564 61.776 62.300 0.065 0.000 0.877 1083 V CB 1.684 33.442 31.823 -0.108 0.000 0.996 1083 V HN 0.868 nan 8.190 nan 0.000 0.425 1084 A N 3.849 126.648 122.820 -0.035 0.000 2.356 1084 A HA 0.969 5.293 4.320 0.008 0.000 0.323 1084 A C -1.652 175.921 177.584 -0.018 0.000 1.119 1084 A CA -0.494 51.601 52.037 0.096 0.000 0.790 1084 A CB 1.283 20.334 19.000 0.086 0.000 1.273 1084 A HN 0.723 nan 8.150 nan 0.000 0.452 1085 Y N -0.114 120.409 120.300 0.372 0.000 2.499 1085 Y HA 0.675 5.229 4.550 0.007 0.000 0.347 1085 Y C -0.429 175.506 175.900 0.058 0.000 0.987 1085 Y CA -0.981 57.213 58.100 0.157 0.000 1.044 1085 Y CB 1.967 40.377 38.460 -0.084 0.000 1.245 1085 Y HN 0.771 nan 8.280 nan 0.000 0.461 1086 F N -0.779 119.132 119.950 -0.065 0.000 2.654 1086 F HA 1.006 5.537 4.527 0.006 0.000 0.308 1086 F C -0.668 174.978 175.800 -0.256 0.000 1.108 1086 F CA -1.206 56.559 58.000 -0.391 0.000 0.957 1086 F CB 1.872 40.542 39.000 -0.550 0.000 1.309 1086 F HN 0.682 nan 8.300 nan 0.000 0.446 1087 G N 0.394 109.026 108.800 -0.280 0.000 2.632 1087 G HA2 0.537 4.502 3.960 0.008 0.000 0.292 1087 G HA3 0.537 4.502 3.960 0.008 0.000 0.292 1087 G C -1.647 173.121 174.900 -0.221 0.000 1.465 1087 G CA -0.530 44.383 45.100 -0.312 0.000 0.824 1087 G HN 0.997 nan 8.290 nan 0.000 0.509 1088 T N -1.329 113.142 114.554 -0.138 0.000 2.875 1088 T HA 0.838 5.192 4.350 0.008 0.000 0.284 1088 T C 0.521 175.110 174.700 -0.184 0.000 0.995 1088 T CA 0.070 62.108 62.100 -0.103 0.000 1.060 1088 T CB 1.961 70.821 68.868 -0.012 0.000 0.967 1088 T HN 1.618 nan 8.240 nan 0.000 0.476 1089 G N 0.424 109.154 108.800 -0.118 0.000 2.721 1089 G HA2 0.531 4.495 3.960 0.008 0.000 0.296 1089 G HA3 0.531 4.495 3.960 0.008 0.000 0.296 1089 G C -2.009 172.993 174.900 0.171 0.000 1.383 1089 G CA -0.751 44.299 45.100 -0.084 0.000 0.788 1089 G HN 0.735 nan 8.290 nan 0.000 0.500 1090 D N -0.290 120.259 120.400 0.249 0.000 2.389 1090 D HA 0.179 4.824 4.640 0.008 0.000 0.256 1090 D C 1.325 177.757 176.300 0.219 0.000 1.239 1090 D CA -0.535 53.595 54.000 0.216 0.000 0.925 1090 D CB 1.409 42.324 40.800 0.193 0.000 1.145 1090 D HN 0.486 nan 8.370 nan 0.000 0.542 1091 Q N 2.914 122.622 119.800 -0.154 0.000 2.364 1091 Q HA -0.094 4.251 4.340 0.008 0.000 0.207 1091 Q C 0.743 176.674 176.000 -0.115 0.000 0.970 1091 Q CA 0.659 56.174 55.803 -0.480 0.000 0.888 1091 Q CB 0.327 28.487 28.738 -0.963 0.000 0.951 1091 Q HN 0.385 nan 8.270 nan 0.000 0.469 1092 I N 1.133 121.675 120.570 -0.046 0.000 2.385 1092 I HA 0.027 4.202 4.170 0.008 0.000 0.244 1092 I C 2.413 178.493 176.117 -0.062 0.000 1.089 1092 I CA 1.393 62.671 61.300 -0.037 0.000 1.410 1092 I CB -1.446 36.535 38.000 -0.031 0.000 1.117 1092 I HN 0.333 nan 8.210 nan 0.000 0.429 1093 G N -0.113 108.658 108.800 -0.049 0.000 2.484 1093 G HA2 -0.144 3.821 3.960 0.008 0.000 0.218 1093 G HA3 -0.144 3.821 3.960 0.008 0.000 0.218 1093 G C 0.643 175.089 174.900 -0.756 0.000 1.130 1093 G CA 0.223 45.139 45.100 -0.307 0.000 0.784 1093 G HN 0.319 nan 8.290 nan 0.000 0.543 1094 F N -0.096 119.861 119.950 0.012 0.000 2.576 1094 F HA 0.517 5.050 4.527 0.008 0.000 0.365 1094 F C 1.462 177.321 175.800 0.098 0.000 1.506 1094 F CA -0.636 57.390 58.000 0.043 0.000 1.113 1094 F CB 0.736 39.752 39.000 0.027 0.000 1.293 1094 F HN 0.079 nan 8.300 nan 0.000 0.540 1095 A N -0.544 122.353 122.820 0.129 0.000 2.076 1095 A HA -0.220 4.104 4.320 0.008 0.000 0.220 1095 A C 1.934 179.664 177.584 0.244 0.000 1.160 1095 A CA 2.126 54.266 52.037 0.173 0.000 0.653 1095 A CB -0.302 18.742 19.000 0.073 0.000 0.801 1095 A HN 0.424 nan 8.150 nan 0.000 0.455 1096 D N -1.100 119.411 120.400 0.185 0.000 2.349 1096 D HA 0.040 4.685 4.640 0.008 0.000 0.215 1096 D C -0.037 176.387 176.300 0.207 0.000 1.016 1096 D CA 0.532 54.635 54.000 0.172 0.000 0.870 1096 D CB -0.082 40.779 40.800 0.102 0.000 0.917 1096 D HN 0.510 nan 8.370 nan 0.000 0.524 1097 N N -0.675 118.177 118.700 0.253 0.000 2.475 1097 N HA 0.101 4.846 4.740 0.008 0.000 0.272 1097 N C -0.971 174.654 175.510 0.192 0.000 1.482 1097 N CA -0.481 52.685 53.050 0.193 0.000 0.863 1097 N CB 0.284 38.861 38.487 0.151 0.000 1.400 1097 N HN -0.063 nan 8.380 nan 0.000 0.489 1098 F N 2.796 122.800 119.950 0.090 0.000 2.533 1098 F HA 0.069 4.599 4.527 0.006 0.000 0.378 1098 F C 0.779 176.473 175.800 -0.177 0.000 1.070 1098 F CA 0.380 58.357 58.000 -0.039 0.000 1.172 1098 F CB 0.257 39.236 39.000 -0.035 0.000 1.085 1098 F HN 0.213 nan 8.300 nan 0.000 0.552 1099 Q N 3.124 122.500 119.800 -0.707 0.000 2.494 1099 Q HA -0.286 4.059 4.340 0.008 0.000 0.266 1099 Q C 0.843 176.597 176.000 -0.409 0.000 1.053 1099 Q CA 1.163 56.516 55.803 -0.750 0.000 1.029 1099 Q CB -1.821 26.191 28.738 -1.210 0.000 1.423 1099 Q HN 0.768 nan 8.270 nan 0.000 0.516 1100 D N -0.079 120.174 120.400 -0.244 0.000 2.149 1100 D HA -0.077 4.568 4.640 0.008 0.000 0.198 1100 D C 1.769 177.942 176.300 -0.211 0.000 0.990 1100 D CA 1.497 55.399 54.000 -0.164 0.000 0.839 1100 D CB -0.066 40.680 40.800 -0.091 0.000 0.948 1100 D HN 0.523 nan 8.370 nan 0.000 0.460 1101 A N 1.316 123.994 122.820 -0.237 0.000 1.859 1101 A HA -0.221 4.104 4.320 0.008 0.000 0.217 1101 A C 2.325 179.718 177.584 -0.318 0.000 1.198 1101 A CA 2.061 53.945 52.037 -0.255 0.000 0.629 1101 A CB -1.070 17.798 19.000 -0.220 0.000 0.830 1101 A HN 0.445 nan 8.150 nan 0.000 0.446 1102 I N -2.296 118.066 120.570 -0.347 0.000 2.493 1102 I HA 0.000 4.175 4.170 0.008 0.000 0.254 1102 I C 2.181 178.055 176.117 -0.406 0.000 1.160 1102 I CA 1.324 62.404 61.300 -0.366 0.000 1.445 1102 I CB -0.975 36.825 38.000 -0.334 0.000 1.086 1102 I HN 0.188 nan 8.210 nan 0.000 0.433 1103 G N 2.191 110.801 108.800 -0.317 0.000 2.402 1103 G HA2 -0.097 3.868 3.960 0.008 0.000 0.216 1103 G HA3 -0.097 3.868 3.960 0.008 0.000 0.216 1103 G C 1.680 176.436 174.900 -0.240 0.000 1.162 1103 G CA 0.905 45.852 45.100 -0.255 0.000 0.777 1103 G HN 0.442 nan 8.290 nan 0.000 0.539 1104 I N 0.368 120.801 120.570 -0.228 0.000 2.179 1104 I HA -0.122 4.052 4.170 0.008 0.000 0.242 1104 I C 2.714 178.733 176.117 -0.164 0.000 1.088 1104 I CA 0.707 61.888 61.300 -0.199 0.000 1.357 1104 I CB -0.228 37.606 38.000 -0.277 0.000 1.051 1104 I HN 0.118 nan 8.210 nan 0.000 0.409 1105 L N 0.169 121.243 121.223 -0.248 0.000 2.046 1105 L HA -0.199 4.146 4.340 0.008 0.000 0.208 1105 L C 2.733 179.482 176.870 -0.201 0.000 1.077 1105 L CA 1.205 55.930 54.840 -0.191 0.000 0.747 1105 L CB -0.643 41.189 42.059 -0.378 0.000 0.896 1105 L HN 0.313 nan 8.230 nan 0.000 0.432 1106 E N 0.615 120.514 120.200 -0.502 0.000 2.051 1106 E HA -0.275 4.079 4.350 0.008 0.000 0.192 1106 E C 1.971 178.407 176.600 -0.274 0.000 0.991 1106 E CA 1.575 57.542 56.400 -0.721 0.000 0.799 1106 E CB 0.119 29.158 29.700 -1.102 0.000 0.748 1106 E HN 0.371 nan 8.360 nan 0.000 0.449 1107 E N 1.363 121.451 120.200 -0.187 0.000 2.070 1107 E HA -0.230 4.125 4.350 0.008 0.000 0.197 1107 E C 2.028 178.610 176.600 -0.029 0.000 1.004 1107 E CA 2.121 58.476 56.400 -0.075 0.000 0.805 1107 E CB -0.282 29.393 29.700 -0.042 0.000 0.744 1107 E HN 0.050 nan 8.360 nan 0.000 0.451 1108 K N 0.141 120.543 120.400 0.004 0.000 2.001 1108 K HA -0.005 4.320 4.320 0.008 0.000 0.208 1108 K C 2.195 178.762 176.600 -0.056 0.000 1.048 1108 K CA 1.725 58.020 56.287 0.014 0.000 0.932 1108 K CB -0.482 32.076 32.500 0.097 0.000 0.715 1108 K HN 0.271 nan 8.250 nan 0.000 0.437 1109 I N 0.878 121.369 120.570 -0.130 0.000 2.226 1109 I HA -0.290 3.885 4.170 0.008 0.000 0.245 1109 I C 2.204 178.239 176.117 -0.136 0.000 1.100 1109 I CA 1.519 62.630 61.300 -0.315 0.000 1.374 1109 I CB -0.406 37.333 38.000 -0.436 0.000 1.057 1109 I HN 0.321 nan 8.210 nan 0.000 0.413 1110 S N 0.124 115.799 115.700 -0.041 0.000 2.383 1110 S HA -0.286 4.188 4.470 0.008 0.000 0.227 1110 S C 1.966 176.587 174.600 0.036 0.000 1.026 1110 S CA 1.104 59.317 58.200 0.022 0.000 0.981 1110 S CB -0.583 62.633 63.200 0.026 0.000 0.818 1110 S HN 0.478 nan 8.310 nan 0.000 0.472 1111 Q N 0.740 120.552 119.800 0.020 0.000 2.135 1111 Q HA -0.039 4.305 4.340 0.008 0.000 0.204 1111 Q C 1.463 177.498 176.000 0.057 0.000 0.981 1111 Q CA 1.013 56.835 55.803 0.033 0.000 0.856 1111 Q CB 0.018 28.769 28.738 0.021 0.000 0.902 1111 Q HN 0.343 nan 8.270 nan 0.000 0.425 1112 R N -1.226 119.324 120.500 0.083 0.000 2.335 1112 R HA 0.110 4.454 4.340 0.008 0.000 0.223 1112 R C 1.011 177.434 176.300 0.205 0.000 0.940 1112 R CA 0.802 57.003 56.100 0.167 0.000 1.086 1112 R CB 0.481 30.973 30.300 0.320 0.000 1.073 1112 R HN 0.487 nan 8.270 nan 0.000 0.504 1113 G N -0.627 108.260 108.800 0.145 0.000 2.238 1113 G HA2 -0.218 3.747 3.960 0.008 0.000 0.217 1113 G HA3 -0.218 3.747 3.960 0.008 0.000 0.217 1113 G C 0.551 175.545 174.900 0.157 0.000 0.996 1113 G CA -0.296 44.888 45.100 0.141 0.000 0.632 1113 G HN 0.561 nan 8.290 nan 0.000 0.503 1114 G N 0.474 109.381 108.800 0.179 0.000 2.398 1114 G HA2 0.438 4.402 3.960 0.008 0.000 0.246 1114 G HA3 0.438 4.402 3.960 0.008 0.000 0.246 1114 G C -0.029 174.944 174.900 0.121 0.000 1.289 1114 G CA 0.534 45.724 45.100 0.149 0.000 0.869 1114 G HN 0.530 nan 8.290 nan 0.000 0.543 1115 K N 1.491 121.969 120.400 0.130 0.000 2.211 1115 K HA 0.342 4.666 4.320 0.008 0.000 0.275 1115 K C -0.105 176.590 176.600 0.158 0.000 1.024 1115 K CA -0.431 55.939 56.287 0.138 0.000 0.887 1115 K CB 0.707 33.285 32.500 0.131 0.000 1.084 1115 K HN 0.389 nan 8.250 nan 0.000 0.463 1116 T N 3.385 118.038 114.554 0.164 0.000 2.817 1116 T HA 0.311 4.666 4.350 0.008 0.000 0.293 1116 T C -0.433 174.295 174.700 0.046 0.000 0.964 1116 T CA -0.654 61.522 62.100 0.126 0.000 1.085 1116 T CB 0.859 69.757 68.868 0.051 0.000 0.921 1116 T HN 0.475 nan 8.240 nan 0.000 0.502 1117 V N -0.228 119.678 119.914 -0.014 0.000 3.102 1117 V HA 0.988 5.113 4.120 0.008 0.000 0.312 1117 V C 0.597 176.628 176.094 -0.105 0.000 1.135 1117 V CA -0.396 61.873 62.300 -0.052 0.000 1.022 1117 V CB 1.248 33.016 31.823 -0.092 0.000 1.056 1117 V HN 1.103 nan 8.190 nan 0.000 0.436 1118 G N 0.162 108.953 108.800 -0.016 0.000 2.140 1118 G HA2 -0.210 3.754 3.960 0.008 0.000 0.211 1118 G HA3 -0.210 3.754 3.960 0.008 0.000 0.211 1118 G C -0.381 174.799 174.900 0.467 0.000 1.013 1118 G CA 0.107 45.335 45.100 0.213 0.000 0.705 1118 G HN 1.207 nan 8.290 nan 0.000 0.508 1119 Y N -0.552 119.975 120.300 0.378 0.000 2.702 1119 Y HA 0.368 4.923 4.550 0.007 0.000 0.336 1119 Y C 0.987 177.182 175.900 0.491 0.000 1.235 1119 Y CA 0.322 58.637 58.100 0.358 0.000 1.492 1119 Y CB 0.525 39.111 38.460 0.211 0.000 1.308 1119 Y HN 0.328 nan 8.280 nan 0.000 0.589 1120 W N 3.457 124.976 121.300 0.363 0.000 2.702 1120 W HA 0.368 5.031 4.660 0.006 0.000 0.331 1120 W C -0.487 176.199 176.519 0.277 0.000 1.049 1120 W CA -1.083 56.444 57.345 0.305 0.000 1.230 1120 W CB 2.054 31.643 29.460 0.215 0.000 1.408 1120 W HN 0.467 nan 8.180 nan 0.000 0.492 1121 S N 1.577 117.073 115.700 -0.341 0.000 2.560 1121 S HA -0.012 4.463 4.470 0.008 0.000 0.284 1121 S C 1.388 175.988 174.600 0.001 0.000 1.327 1121 S CA 0.829 58.900 58.200 -0.215 0.000 1.055 1121 S CB 1.107 64.123 63.200 -0.307 0.000 0.868 1121 S HN 0.533 nan 8.310 nan 0.000 0.506 1122 T N 0.897 115.441 114.554 -0.017 0.000 3.100 1122 T HA 0.146 4.501 4.350 0.008 0.000 0.253 1122 T C 0.057 175.007 174.700 0.416 0.000 1.118 1122 T CA -0.134 62.018 62.100 0.088 0.000 1.058 1122 T CB -0.416 68.355 68.868 -0.162 0.000 0.953 1122 T HN 0.550 nan 8.240 nan 0.000 0.515 1123 D N 1.581 122.103 120.400 0.204 0.000 2.458 1123 D HA 0.436 5.080 4.640 0.008 0.000 0.243 1123 D C 1.442 177.824 176.300 0.136 0.000 1.146 1123 D CA 1.713 55.794 54.000 0.135 0.000 0.877 1123 D CB 0.265 41.077 40.800 0.020 0.000 1.176 1123 D HN 0.386 nan 8.370 nan 0.000 0.461 1124 G N 1.244 110.090 108.800 0.076 0.000 2.194 1124 G HA2 -0.260 3.704 3.960 0.008 0.000 0.236 1124 G HA3 -0.260 3.704 3.960 0.008 0.000 0.236 1124 G C -0.155 174.665 174.900 -0.132 0.000 0.987 1124 G CA -0.244 44.818 45.100 -0.065 0.000 0.635 1124 G HN 0.451 nan 8.290 nan 0.000 0.520 1125 Y N 0.515 120.942 120.300 0.211 0.000 2.457 1125 Y HA 0.604 5.157 4.550 0.005 0.000 0.333 1125 Y C 0.018 176.069 175.900 0.251 0.000 1.119 1125 Y CA -0.733 57.511 58.100 0.239 0.000 1.143 1125 Y CB 1.768 40.467 38.460 0.399 0.000 1.230 1125 Y HN 0.081 nan 8.280 nan 0.000 0.469 1126 D N 2.917 123.505 120.400 0.313 0.000 2.454 1126 D HA 0.378 5.022 4.640 0.008 0.000 0.247 1126 D C -1.471 174.964 176.300 0.224 0.000 1.129 1126 D CA -0.301 53.816 54.000 0.195 0.000 0.877 1126 D CB 0.044 40.881 40.800 0.062 0.000 1.082 1126 D HN 0.285 nan 8.370 nan 0.000 0.537 1127 F N 1.923 121.871 119.950 -0.003 0.000 2.685 1127 F HA 0.527 5.057 4.527 0.004 0.000 0.315 1127 F C 0.118 175.943 175.800 0.041 0.000 1.126 1127 F CA -1.220 56.776 58.000 -0.006 0.000 0.950 1127 F CB 0.851 39.867 39.000 0.025 0.000 1.360 1127 F HN 0.070 nan 8.300 nan 0.000 0.469 1128 N N -0.515 118.155 118.700 -0.049 0.000 2.499 1128 N HA 0.147 4.891 4.740 0.008 0.000 0.182 1128 N C -1.104 174.349 175.510 -0.096 0.000 1.034 1128 N CA 0.815 53.779 53.050 -0.143 0.000 0.882 1128 N CB 0.392 38.864 38.487 -0.026 0.000 1.125 1128 N HN 0.732 nan 8.380 nan 0.000 0.436 1129 D N -1.537 118.980 120.400 0.194 0.000 2.609 1129 D HA 0.464 5.108 4.640 0.008 0.000 0.239 1129 D C -1.850 174.739 176.300 0.482 0.000 1.229 1129 D CA -0.332 53.828 54.000 0.265 0.000 0.808 1129 D CB 1.854 42.738 40.800 0.140 0.000 1.448 1129 D HN -0.017 nan 8.370 nan 0.000 0.433 1130 S N 0.614 116.546 115.700 0.386 0.000 2.542 1130 S HA 0.325 4.800 4.470 0.008 0.000 0.276 1130 S C -0.419 174.277 174.600 0.160 0.000 1.148 1130 S CA -0.589 57.785 58.200 0.290 0.000 0.886 1130 S CB 1.237 64.664 63.200 0.378 0.000 1.109 1130 S HN 0.378 nan 8.310 nan 0.000 0.458 1131 K N 1.913 122.351 120.400 0.064 0.000 2.444 1131 K HA 0.254 4.578 4.320 0.008 0.000 0.193 1131 K C 1.052 177.648 176.600 -0.007 0.000 1.024 1131 K CA 0.569 56.867 56.287 0.018 0.000 1.077 1131 K CB 0.205 32.691 32.500 -0.025 0.000 0.833 1131 K HN 0.543 nan 8.250 nan 0.000 0.517 1132 A N 1.197 124.024 122.820 0.011 0.000 2.532 1132 A HA 0.233 4.558 4.320 0.008 0.000 0.273 1132 A C 0.110 177.774 177.584 0.133 0.000 1.342 1132 A CA -0.193 51.844 52.037 -0.001 0.000 0.929 1132 A CB -0.157 18.780 19.000 -0.104 0.000 1.051 1132 A HN 0.097 nan 8.150 nan 0.000 0.521 1133 L N -0.365 120.927 121.223 0.115 0.000 2.331 1133 L HA 0.703 5.048 4.340 0.008 0.000 0.275 1133 L C 0.233 177.149 176.870 0.076 0.000 1.022 1133 L CA -0.784 54.115 54.840 0.097 0.000 0.812 1133 L CB 1.688 43.794 42.059 0.078 0.000 1.257 1133 L HN 0.368 nan 8.230 nan 0.000 0.435 1134 R N 1.991 122.538 120.500 0.078 0.000 2.523 1134 R HA 0.192 4.536 4.340 0.008 0.000 0.278 1134 R C -0.464 175.827 176.300 -0.016 0.000 1.150 1134 R CA -0.543 55.588 56.100 0.052 0.000 0.987 1134 R CB 0.769 31.142 30.300 0.122 0.000 1.232 1134 R HN 0.678 nan 8.270 nan 0.000 0.424 1135 N N 3.020 121.697 118.700 -0.039 0.000 2.727 1135 N HA -0.197 4.547 4.740 0.008 0.000 0.249 1135 N C 0.501 175.973 175.510 -0.064 0.000 1.048 1135 N CA 2.076 55.086 53.050 -0.066 0.000 0.714 1135 N CB -0.910 37.507 38.487 -0.117 0.000 0.959 1135 N HN 1.131 nan 8.380 nan 0.000 0.544 1136 G N -1.432 107.340 108.800 -0.048 0.000 2.148 1136 G HA2 -0.336 3.629 3.960 0.008 0.000 0.254 1136 G HA3 -0.336 3.629 3.960 0.008 0.000 0.254 1136 G C 0.028 174.879 174.900 -0.082 0.000 0.981 1136 G CA 0.937 46.002 45.100 -0.059 0.000 0.670 1136 G HN 0.669 nan 8.290 nan 0.000 0.528 1137 K N -1.156 119.210 120.400 -0.058 0.000 2.444 1137 K HA 0.660 4.985 4.320 0.008 0.000 0.252 1137 K C -0.653 175.967 176.600 0.033 0.000 0.993 1137 K CA -1.087 55.181 56.287 -0.031 0.000 0.847 1137 K CB 1.268 33.822 32.500 0.089 0.000 1.340 1137 K HN -0.045 nan 8.250 nan 0.000 0.446 1138 F N 0.939 120.979 119.950 0.151 0.000 2.418 1138 F HA 0.002 4.534 4.527 0.007 0.000 0.341 1138 F C 1.648 177.549 175.800 0.168 0.000 1.120 1138 F CA -0.602 57.441 58.000 0.071 0.000 1.232 1138 F CB 0.801 39.788 39.000 -0.023 0.000 1.175 1138 F HN 0.294 nan 8.300 nan 0.000 0.569 1139 V N 0.007 120.077 119.914 0.259 0.000 3.510 1139 V HA 0.452 4.577 4.120 0.008 0.000 0.270 1139 V C 0.671 176.767 176.094 0.003 0.000 1.201 1139 V CA 0.908 63.252 62.300 0.074 0.000 1.166 1139 V CB -1.208 30.554 31.823 -0.101 0.000 0.825 1139 V HN 0.830 nan 8.190 nan 0.000 0.484 1140 G N -0.629 108.229 108.800 0.097 0.000 2.495 1140 G HA2 0.479 4.444 3.960 0.008 0.000 0.294 1140 G HA3 0.479 4.444 3.960 0.008 0.000 0.294 1140 G C -1.729 173.017 174.900 -0.258 0.000 1.397 1140 G CA -0.770 44.360 45.100 0.051 0.000 0.790 1140 G HN 0.179 nan 8.290 nan 0.000 0.486 1141 L N 1.380 122.067 121.223 -0.892 0.000 2.477 1141 L HA 0.627 4.971 4.340 0.008 0.000 0.272 1141 L C 0.767 177.105 176.870 -0.886 0.000 1.157 1141 L CA -0.114 53.897 54.840 -1.383 0.000 0.889 1141 L CB 0.328 41.036 42.059 -2.251 0.000 1.158 1141 L HN 0.900 nan 8.230 nan 0.000 0.473 1142 A N 6.911 129.249 122.820 -0.804 0.000 2.252 1142 A HA 0.629 4.954 4.320 0.008 0.000 0.309 1142 A C -0.926 176.501 177.584 -0.261 0.000 1.285 1142 A CA -0.621 50.984 52.037 -0.721 0.000 0.900 1142 A CB 0.054 18.262 19.000 -1.321 0.000 1.157 1142 A HN 0.576 nan 8.150 nan 0.000 0.536 1143 L N 2.163 123.259 121.223 -0.210 0.000 2.334 1143 L HA 0.591 4.936 4.340 0.008 0.000 0.273 1143 L C -0.475 176.440 176.870 0.075 0.000 1.013 1143 L CA -0.257 54.564 54.840 -0.032 0.000 0.816 1143 L CB 1.646 43.661 42.059 -0.073 0.000 1.278 1143 L HN 0.706 nan 8.230 nan 0.000 0.431 1144 D N 1.403 121.883 120.400 0.134 0.000 2.358 1144 D HA 0.159 4.804 4.640 0.008 0.000 0.253 1144 D C 0.460 176.802 176.300 0.069 0.000 1.288 1144 D CA -0.183 53.904 54.000 0.144 0.000 0.950 1144 D CB 1.329 42.252 40.800 0.205 0.000 1.197 1144 D HN 0.400 nan 8.370 nan 0.000 0.550 1145 E N 1.480 121.705 120.200 0.043 0.000 2.371 1145 E HA -0.047 4.308 4.350 0.008 0.000 0.194 1145 E C 0.599 177.215 176.600 0.025 0.000 1.012 1145 E CA 0.493 56.910 56.400 0.028 0.000 0.860 1145 E CB 0.545 30.260 29.700 0.024 0.000 0.811 1145 E HN 0.545 nan 8.360 nan 0.000 0.502 1146 D N 0.415 120.832 120.400 0.028 0.000 2.194 1146 D HA -0.027 4.617 4.640 0.008 0.000 0.204 1146 D C 1.237 177.550 176.300 0.022 0.000 0.964 1146 D CA 0.698 54.712 54.000 0.024 0.000 0.846 1146 D CB 0.180 40.995 40.800 0.025 0.000 0.962 1146 D HN 0.167 nan 8.370 nan 0.000 0.490 1147 N N -0.195 118.519 118.700 0.023 0.000 2.360 1147 N HA 0.045 4.790 4.740 0.008 0.000 0.211 1147 N C 0.306 175.820 175.510 0.006 0.000 1.147 1147 N CA 0.147 53.203 53.050 0.010 0.000 0.866 1147 N CB 0.833 39.320 38.487 -0.000 0.000 1.206 1147 N HN 0.143 nan 8.380 nan 0.000 0.478 1148 Q N 0.328 120.137 119.800 0.016 0.000 2.215 1148 Q HA 0.269 4.614 4.340 0.008 0.000 0.337 1148 Q C 0.549 176.556 176.000 0.012 0.000 0.887 1148 Q CA -0.116 55.691 55.803 0.006 0.000 1.134 1148 Q CB 1.129 29.864 28.738 -0.005 0.000 1.303 1148 Q HN -0.007 nan 8.270 nan 0.000 0.421 1149 S N 2.020 117.728 115.700 0.013 0.000 2.402 1149 S HA -0.184 4.291 4.470 0.008 0.000 0.233 1149 S C 1.587 176.190 174.600 0.005 0.000 1.030 1149 S CA 2.158 60.364 58.200 0.010 0.000 1.003 1149 S CB 0.045 63.251 63.200 0.010 0.000 0.813 1149 S HN 0.667 nan 8.310 nan 0.000 0.477 1150 D N 0.801 121.203 120.400 0.003 0.000 2.350 1150 D HA -0.084 4.561 4.640 0.008 0.000 0.216 1150 D C 1.587 177.889 176.300 0.003 0.000 0.968 1150 D CA 0.602 54.603 54.000 0.002 0.000 0.894 1150 D CB -0.346 40.454 40.800 -0.000 0.000 0.909 1150 D HN 0.498 nan 8.370 nan 0.000 0.520 1151 L N -0.195 121.030 121.223 0.004 0.000 2.638 1151 L HA 0.098 4.442 4.340 0.008 0.000 0.232 1151 L C 2.134 179.013 176.870 0.016 0.000 1.099 1151 L CA 0.136 54.983 54.840 0.012 0.000 0.883 1151 L CB -0.101 41.959 42.059 0.001 0.000 1.136 1151 L HN -0.101 nan 8.230 nan 0.000 0.492 1152 T N 0.092 114.646 114.554 0.001 0.000 2.652 1152 T HA -0.199 4.155 4.350 0.008 0.000 0.267 1152 T C 1.300 175.981 174.700 -0.032 0.000 1.039 1152 T CA 2.042 64.128 62.100 -0.022 0.000 1.153 1152 T CB -0.177 68.676 68.868 -0.025 0.000 0.863 1152 T HN 0.290 nan 8.240 nan 0.000 0.428 1153 D N 0.989 121.378 120.400 -0.018 0.000 2.104 1153 D HA -0.090 4.555 4.640 0.008 0.000 0.194 1153 D C 1.952 178.251 176.300 -0.003 0.000 0.994 1153 D CA 1.057 55.046 54.000 -0.018 0.000 0.830 1153 D CB -0.344 40.449 40.800 -0.011 0.000 0.959 1153 D HN 0.288 nan 8.370 nan 0.000 0.452 1154 D N -0.468 119.944 120.400 0.020 0.000 2.234 1154 D HA 0.005 4.649 4.640 0.008 0.000 0.205 1154 D C 2.034 178.389 176.300 0.091 0.000 0.962 1154 D CA 0.347 54.377 54.000 0.050 0.000 0.855 1154 D CB 0.001 40.835 40.800 0.057 0.000 0.951 1154 D HN 0.134 nan 8.370 nan 0.000 0.500 1155 R N 0.104 120.649 120.500 0.075 0.000 2.075 1155 R HA 0.022 4.367 4.340 0.008 0.000 0.232 1155 R C 2.383 178.648 176.300 -0.059 0.000 1.126 1155 R CA 0.663 56.808 56.100 0.074 0.000 0.963 1155 R CB -0.130 30.163 30.300 -0.012 0.000 0.858 1155 R HN 0.219 nan 8.270 nan 0.000 0.435 1156 I N 0.856 121.384 120.570 -0.070 0.000 2.226 1156 I HA -0.286 3.889 4.170 0.008 0.000 0.245 1156 I C 2.115 178.245 176.117 0.022 0.000 1.100 1156 I CA 1.404 62.676 61.300 -0.047 0.000 1.374 1156 I CB -0.226 37.727 38.000 -0.079 0.000 1.057 1156 I HN 0.129 nan 8.210 nan 0.000 0.413 1157 K N 0.317 120.726 120.400 0.014 0.000 2.009 1157 K HA -0.200 4.124 4.320 0.008 0.000 0.210 1157 K C 2.385 179.015 176.600 0.050 0.000 1.049 1157 K CA 1.870 58.159 56.287 0.004 0.000 0.929 1157 K CB -0.343 32.164 32.500 0.011 0.000 0.714 1157 K HN 0.171 nan 8.250 nan 0.000 0.440 1158 S N 0.302 116.090 115.700 0.146 0.000 2.353 1158 S HA -0.210 4.265 4.470 0.008 0.000 0.222 1158 S C 1.730 176.513 174.600 0.304 0.000 1.035 1158 S CA 1.288 59.638 58.200 0.250 0.000 1.025 1158 S CB -0.361 63.105 63.200 0.443 0.000 0.902 1158 S HN 0.499 nan 8.310 nan 0.000 0.440 1159 W N 1.789 123.124 121.300 0.058 0.000 2.363 1159 W HA -0.066 4.601 4.660 0.012 0.000 0.296 1159 W C 2.139 178.622 176.519 -0.061 0.000 1.212 1159 W CA 1.283 58.623 57.345 -0.008 0.000 1.260 1159 W CB -0.756 28.532 29.460 -0.286 0.000 1.131 1159 W HN 0.147 nan 8.180 nan 0.000 0.530 1160 V N 0.772 120.626 119.914 -0.099 0.000 2.427 1160 V HA -0.250 3.875 4.120 0.008 0.000 0.248 1160 V C 2.430 178.276 176.094 -0.413 0.000 1.051 1160 V CA 1.958 63.988 62.300 -0.450 0.000 1.048 1160 V CB -1.585 29.908 31.823 -0.551 0.000 0.666 1160 V HN 0.246 nan 8.190 nan 0.000 0.456 1161 A N -0.794 121.904 122.820 -0.204 0.000 1.930 1161 A HA -0.282 4.043 4.320 0.008 0.000 0.217 1161 A C 2.251 179.773 177.584 -0.103 0.000 1.175 1161 A CA 1.971 53.928 52.037 -0.134 0.000 0.627 1161 A CB -0.475 18.496 19.000 -0.047 0.000 0.815 1161 A HN 0.589 nan 8.150 nan 0.000 0.443 1162 Q N -0.333 119.419 119.800 -0.079 0.000 2.050 1162 Q HA -0.116 4.229 4.340 0.008 0.000 0.202 1162 Q C 1.985 177.870 176.000 -0.191 0.000 0.980 1162 Q CA 1.495 57.260 55.803 -0.064 0.000 0.840 1162 Q CB -0.207 28.561 28.738 0.051 0.000 0.898 1162 Q HN 0.688 nan 8.270 nan 0.000 0.424 1163 L N 0.333 121.333 121.223 -0.371 0.000 2.093 1163 L HA -0.161 4.184 4.340 0.008 0.000 0.208 1163 L C 2.461 179.232 176.870 -0.165 0.000 1.085 1163 L CA 1.101 55.640 54.840 -0.501 0.000 0.755 1163 L CB -0.350 41.346 42.059 -0.606 0.000 0.904 1163 L HN 0.146 nan 8.230 nan 0.000 0.435 1164 K N -0.483 119.896 120.400 -0.036 0.000 2.152 1164 K HA -0.185 4.139 4.320 0.008 0.000 0.206 1164 K C 2.430 179.068 176.600 0.063 0.000 1.048 1164 K CA 1.637 57.985 56.287 0.102 0.000 0.933 1164 K CB -0.153 32.332 32.500 -0.024 0.000 0.721 1164 K HN 0.169 nan 8.250 nan 0.000 0.447 1165 S N 1.005 116.701 115.700 -0.007 0.000 2.362 1165 S HA -0.100 4.375 4.470 0.008 0.000 0.221 1165 S C 1.688 176.301 174.600 0.021 0.000 1.032 1165 S CA 0.916 59.122 58.200 0.010 0.000 0.973 1165 S CB 0.017 63.215 63.200 -0.002 0.000 0.849 1165 S HN 0.248 nan 8.310 nan 0.000 0.465 1166 E N -0.330 119.844 120.200 -0.044 0.000 2.204 1166 E HA -0.050 4.304 4.350 0.008 0.000 0.194 1166 E C 1.344 177.981 176.600 0.061 0.000 0.989 1166 E CA 0.797 57.173 56.400 -0.039 0.000 0.824 1166 E CB -0.164 29.448 29.700 -0.148 0.000 0.756 1166 E HN 0.526 nan 8.360 nan 0.000 0.477 1167 F N 0.241 120.224 119.950 0.055 0.000 2.615 1167 F HA 0.179 4.711 4.527 0.007 0.000 0.297 1167 F C 1.569 177.382 175.800 0.021 0.000 1.124 1167 F CA 0.769 58.806 58.000 0.062 0.000 1.451 1167 F CB 0.003 38.972 39.000 -0.051 0.000 1.103 1167 F HN 0.018 nan 8.300 nan 0.000 0.569 1168 G N 1.490 110.406 108.800 0.194 0.000 2.289 1168 G HA2 -0.260 3.704 3.960 0.008 0.000 0.280 1168 G HA3 -0.260 3.704 3.960 0.008 0.000 0.280 1168 G C 0.125 175.058 174.900 0.054 0.000 1.089 1168 G CA 0.011 45.180 45.100 0.114 0.000 0.939 1168 G HN 0.268 nan 8.290 nan 0.000 0.499 1169 L N 0.000 121.258 121.223 0.058 0.000 2.949 1169 L HA 0.000 4.345 4.340 0.008 0.000 0.249 1169 L CA 0.000 54.852 54.840 0.019 0.000 0.813 1169 L CB 0.000 42.102 42.059 0.072 0.000 0.961 1169 L HN 0.000 nan 8.230 nan 0.000 0.502