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 3c9i_1_D DATA FIRST_RESID 1001 DATA SEQUENCE MADPSLNNPV VIQATRLDAS ILPRNVFSKS YLLYVIAQGT DVGAIAGKAN DATA SEQUENCE EAGQGAYDAQ VKNDEQDVEL ADHEARIKQL RIDVDDHESR ITANTKAITA DATA SEQUENCE LNVRVTTAEG EIASLQTNVS ALDGRVTTAE NNISALQADY VSKTATTSQS DATA SEQUENCE LASPLNVTTS YSVGGKKVVG ARQTGWTAAT GTANKGVFDA DLTFXXXXXX DATA SEQUENCE XXXXXXAIAN ALITERRRTK AMEDALRAHG LID 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1001 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1001 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 1001 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 1002 A N 1.154 123.950 122.820 -0.040 0.000 2.589 1002 A HA 0.145 4.465 4.320 0.001 0.000 0.259 1002 A C 0.258 177.900 177.584 0.096 0.000 1.000 1002 A CA 0.661 52.667 52.037 -0.051 0.000 0.847 1002 A CB -0.142 18.726 19.000 -0.219 0.000 0.885 1002 A HN 0.749 nan 8.150 nan 0.000 0.508 1003 D N 3.960 124.444 120.400 0.140 0.000 2.339 1003 D HA 0.263 4.903 4.640 0.001 0.000 0.256 1003 D C -1.598 174.856 176.300 0.256 0.000 1.214 1003 D CA -1.897 52.196 54.000 0.155 0.000 0.877 1003 D CB 1.113 41.974 40.800 0.102 0.000 1.111 1003 D HN 0.198 nan 8.370 nan 0.000 0.478 1004 P HA -0.106 nan 4.420 nan 0.000 0.223 1004 P C 1.311 178.548 177.300 -0.106 0.000 1.151 1004 P CA 0.798 63.911 63.100 0.021 0.000 0.787 1004 P CB 0.217 31.934 31.700 0.028 0.000 0.788 1005 S N -0.766 114.916 115.700 -0.030 0.000 2.406 1005 S HA -0.084 4.386 4.470 0.001 0.000 0.228 1005 S C 1.881 176.446 174.600 -0.058 0.000 1.020 1005 S CA 0.746 58.919 58.200 -0.046 0.000 0.965 1005 S CB -1.610 61.583 63.200 -0.013 0.000 0.798 1005 S HN 0.072 nan 8.310 nan 0.000 0.488 1006 L N 1.549 122.761 121.223 -0.019 0.000 2.189 1006 L HA -0.097 4.243 4.340 0.001 0.000 0.214 1006 L C 2.395 179.225 176.870 -0.068 0.000 1.097 1006 L CA 1.526 56.370 54.840 0.006 0.000 0.764 1006 L CB -0.684 41.447 42.059 0.120 0.000 0.900 1006 L HN 0.386 nan 8.230 nan 0.000 0.436 1007 N N -0.293 118.260 118.700 -0.245 0.000 2.336 1007 N HA -0.061 4.679 4.740 0.001 0.000 0.189 1007 N C 0.247 175.636 175.510 -0.202 0.000 1.113 1007 N CA -0.027 52.832 53.050 -0.319 0.000 0.858 1007 N CB 0.019 38.031 38.487 -0.792 0.000 0.970 1007 N HN 0.137 nan 8.380 nan 0.000 0.471 1008 N N 0.849 119.463 118.700 -0.144 0.000 2.462 1008 N HA 0.291 5.031 4.740 0.001 0.000 0.242 1008 N C -2.665 172.809 175.510 -0.060 0.000 1.010 1008 N CA -1.815 51.178 53.050 -0.095 0.000 0.939 1008 N CB 0.788 39.228 38.487 -0.078 0.000 1.127 1008 N HN -0.021 nan 8.380 nan 0.000 0.509 1009 P HA -0.108 nan 4.420 nan 0.000 0.263 1009 P C -0.335 176.950 177.300 -0.026 0.000 1.175 1009 P CA -0.124 62.956 63.100 -0.034 0.000 0.761 1009 P CB 0.528 32.210 31.700 -0.031 0.000 0.794 1010 V N 4.913 124.815 119.914 -0.019 0.000 2.843 1010 V HA -0.017 4.103 4.120 0.001 0.000 0.305 1010 V C 0.320 176.406 176.094 -0.014 0.000 1.065 1010 V CA -0.095 62.196 62.300 -0.015 0.000 1.116 1010 V CB 1.202 33.019 31.823 -0.011 0.000 0.968 1010 V HN 0.265 nan 8.190 nan 0.000 0.487 1011 V N 8.674 128.581 119.914 -0.012 0.000 2.222 1011 V HA 0.246 4.367 4.120 0.001 0.000 0.253 1011 V C 0.360 176.449 176.094 -0.009 0.000 1.210 1011 V CA -0.448 61.845 62.300 -0.011 0.000 1.079 1011 V CB 0.158 31.974 31.823 -0.010 0.000 1.265 1011 V HN 0.640 nan 8.190 nan 0.000 0.494 1012 I N 5.269 125.833 120.570 -0.009 0.000 2.556 1012 I HA 0.120 4.291 4.170 0.001 0.000 0.284 1012 I C 1.071 177.183 176.117 -0.008 0.000 1.114 1012 I CA 0.828 62.123 61.300 -0.008 0.000 1.418 1012 I CB 1.413 39.407 38.000 -0.010 0.000 1.394 1012 I HN 0.670 nan 8.210 nan 0.000 0.552 1013 Q N 4.130 123.927 119.800 -0.006 0.000 2.322 1013 Q HA 0.289 4.629 4.340 0.001 0.000 0.250 1013 Q C 0.538 176.535 176.000 -0.005 0.000 0.853 1013 Q CA -0.109 55.691 55.803 -0.005 0.000 0.951 1013 Q CB 0.591 29.327 28.738 -0.003 0.000 1.114 1013 Q HN 0.781 nan 8.270 nan 0.000 0.523 1014 A N 1.317 124.134 122.820 -0.005 0.000 2.440 1014 A HA 0.292 4.613 4.320 0.001 0.000 0.251 1014 A C 0.052 177.632 177.584 -0.007 0.000 1.089 1014 A CA -0.049 51.985 52.037 -0.005 0.000 0.779 1014 A CB 0.284 19.281 19.000 -0.005 0.000 1.022 1014 A HN 0.075 nan 8.150 nan 0.000 0.492 1015 T N 2.617 117.167 114.554 -0.007 0.000 2.870 1015 T HA 0.248 4.599 4.350 0.001 0.000 0.300 1015 T C 0.741 175.434 174.700 -0.011 0.000 0.989 1015 T CA -0.007 62.088 62.100 -0.008 0.000 1.139 1015 T CB 0.086 68.950 68.868 -0.007 0.000 0.920 1015 T HN 0.733 nan 8.240 nan 0.000 0.537 1016 R N 3.015 123.507 120.500 -0.013 0.000 2.538 1016 R HA 0.002 4.342 4.340 0.001 0.000 0.273 1016 R C -0.167 176.123 176.300 -0.016 0.000 0.967 1016 R CA 0.133 56.224 56.100 -0.016 0.000 1.101 1016 R CB -0.078 30.213 30.300 -0.015 0.000 0.908 1016 R HN 0.625 nan 8.270 nan 0.000 0.411 1017 L N 4.126 125.337 121.223 -0.020 0.000 2.433 1017 L HA 0.065 4.406 4.340 0.001 0.000 0.275 1017 L C -0.271 176.587 176.870 -0.019 0.000 1.128 1017 L CA 0.237 55.065 54.840 -0.021 0.000 0.875 1017 L CB 0.505 42.547 42.059 -0.028 0.000 1.171 1017 L HN 0.748 nan 8.230 nan 0.000 0.463 1018 D N 3.873 124.264 120.400 -0.016 0.000 2.329 1018 D HA 0.231 4.871 4.640 0.001 0.000 0.232 1018 D C 0.789 177.080 176.300 -0.016 0.000 1.088 1018 D CA -0.200 53.791 54.000 -0.015 0.000 0.835 1018 D CB 2.082 42.874 40.800 -0.014 0.000 1.078 1018 D HN 0.599 nan 8.370 nan 0.000 0.495 1019 A N 3.127 125.939 122.820 -0.015 0.000 2.093 1019 A HA -0.191 4.129 4.320 0.001 0.000 0.222 1019 A C 2.101 179.675 177.584 -0.016 0.000 1.162 1019 A CA 1.683 53.712 52.037 -0.013 0.000 0.655 1019 A CB -0.287 18.708 19.000 -0.009 0.000 0.805 1019 A HN 0.579 nan 8.150 nan 0.000 0.461 1020 S N -0.091 115.599 115.700 -0.017 0.000 2.419 1020 S HA -0.161 4.309 4.470 0.001 0.000 0.233 1020 S C 1.694 176.278 174.600 -0.028 0.000 1.016 1020 S CA 1.439 59.626 58.200 -0.020 0.000 0.974 1020 S CB -0.631 62.559 63.200 -0.017 0.000 0.786 1020 S HN 0.878 nan 8.310 nan 0.000 0.492 1021 I N -0.921 119.633 120.570 -0.027 0.000 3.428 1021 I HA 0.199 4.369 4.170 0.001 0.000 0.286 1021 I C 0.180 176.267 176.117 -0.050 0.000 1.287 1021 I CA 0.098 61.378 61.300 -0.032 0.000 1.396 1021 I CB -0.345 37.642 38.000 -0.022 0.000 1.062 1021 I HN 0.052 nan 8.210 nan 0.000 0.471 1022 L N 2.370 123.561 121.223 -0.052 0.000 2.452 1022 L HA 0.319 4.659 4.340 0.001 0.000 0.267 1022 L C -1.945 174.829 176.870 -0.161 0.000 1.188 1022 L CA -1.737 53.051 54.840 -0.087 0.000 0.821 1022 L CB -0.306 41.734 42.059 -0.032 0.000 1.102 1022 L HN -0.034 nan 8.230 nan 0.000 0.470 1023 P HA 0.157 nan 4.420 nan 0.000 0.268 1023 P C -1.040 176.119 177.300 -0.236 0.000 1.204 1023 P CA -0.123 62.765 63.100 -0.353 0.000 0.768 1023 P CB 0.445 31.741 31.700 -0.674 0.000 0.842 1024 R N 3.195 123.611 120.500 -0.140 0.000 2.312 1024 R HA 0.268 4.609 4.340 0.001 0.000 0.311 1024 R C 0.235 176.500 176.300 -0.058 0.000 1.004 1024 R CA -0.523 55.533 56.100 -0.075 0.000 0.902 1024 R CB 0.413 30.684 30.300 -0.048 0.000 1.073 1024 R HN 0.508 nan 8.270 nan 0.000 0.457 1025 N N 0.592 119.281 118.700 -0.020 0.000 2.782 1025 N HA -0.161 4.580 4.740 0.001 0.000 0.251 1025 N C 0.553 176.074 175.510 0.017 0.000 1.101 1025 N CA 1.277 54.331 53.050 0.006 0.000 0.764 1025 N CB -1.134 37.352 38.487 -0.001 0.000 1.122 1025 N HN 0.539 nan 8.380 nan 0.000 0.561 1026 V N -4.272 115.648 119.914 0.010 0.000 3.350 1026 V HA 0.397 4.517 4.120 0.001 0.000 0.246 1026 V C 0.581 176.859 176.094 0.308 0.000 1.363 1026 V CA 0.068 62.409 62.300 0.067 0.000 1.162 1026 V CB 0.284 32.074 31.823 -0.055 0.000 0.947 1026 V HN 0.095 nan 8.190 nan 0.000 0.454 1027 F N 3.105 123.115 119.950 0.100 0.000 2.404 1027 F HA 0.630 5.157 4.527 0.000 0.000 0.339 1027 F C 1.117 176.994 175.800 0.130 0.000 1.105 1027 F CA -0.499 57.605 58.000 0.172 0.000 1.087 1027 F CB 1.902 41.004 39.000 0.170 0.000 1.143 1027 F HN 0.292 nan 8.300 nan 0.000 0.491 1028 S N 2.722 118.610 115.700 0.314 0.000 2.584 1028 S HA 0.109 4.579 4.470 0.001 0.000 0.270 1028 S C 0.904 175.613 174.600 0.180 0.000 1.346 1028 S CA -0.675 57.636 58.200 0.185 0.000 1.018 1028 S CB 1.348 64.619 63.200 0.118 0.000 0.899 1028 S HN 0.754 nan 8.310 nan 0.000 0.542 1029 K N 1.072 121.544 120.400 0.121 0.000 2.103 1029 K HA -0.100 4.220 4.320 0.001 0.000 0.207 1029 K C 2.437 179.099 176.600 0.104 0.000 1.048 1029 K CA 1.735 58.081 56.287 0.100 0.000 0.930 1029 K CB -0.420 32.121 32.500 0.068 0.000 0.716 1029 K HN 0.626 nan 8.250 nan 0.000 0.444 1030 S N 0.111 115.874 115.700 0.105 0.000 2.368 1030 S HA -0.165 4.305 4.470 0.001 0.000 0.225 1030 S C 1.648 176.354 174.600 0.177 0.000 1.030 1030 S CA 1.040 59.306 58.200 0.109 0.000 0.999 1030 S CB -0.326 62.919 63.200 0.074 0.000 0.844 1030 S HN 0.336 nan 8.310 nan 0.000 0.459 1031 Y N 1.460 121.765 120.300 0.009 0.000 2.457 1031 Y HA 0.134 4.684 4.550 0.000 0.000 0.292 1031 Y C 1.743 177.671 175.900 0.046 0.000 1.125 1031 Y CA 0.067 58.148 58.100 -0.031 0.000 1.254 1031 Y CB -0.427 37.902 38.460 -0.218 0.000 1.012 1031 Y HN 0.084 nan 8.280 nan 0.000 0.555 1032 L N -0.296 120.960 121.223 0.054 0.000 2.027 1032 L HA -0.195 4.146 4.340 0.001 0.000 0.206 1032 L C 2.282 179.148 176.870 -0.007 0.000 1.074 1032 L CA 1.668 56.524 54.840 0.027 0.000 0.745 1032 L CB -0.975 41.141 42.059 0.096 0.000 0.898 1032 L HN 0.219 nan 8.230 nan 0.000 0.433 1033 L N -2.614 118.633 121.223 0.041 0.000 2.156 1033 L HA -0.232 4.108 4.340 0.001 0.000 0.208 1033 L C 2.440 179.325 176.870 0.024 0.000 1.095 1033 L CA 0.953 55.812 54.840 0.031 0.000 0.770 1033 L CB -0.639 41.452 42.059 0.053 0.000 0.914 1033 L HN 0.282 nan 8.230 nan 0.000 0.439 1034 Y N 0.439 120.716 120.300 -0.038 0.000 2.145 1034 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 1034 Y C 2.402 178.251 175.900 -0.085 0.000 1.145 1034 Y CA 1.645 59.731 58.100 -0.024 0.000 1.148 1034 Y CB -0.319 38.182 38.460 0.069 0.000 0.981 1034 Y HN -0.177 nan 8.280 nan 0.000 0.507 1035 V N 0.499 120.283 119.914 -0.217 0.000 2.343 1035 V HA -0.329 3.792 4.120 0.001 0.000 0.247 1035 V C 2.388 178.352 176.094 -0.216 0.000 1.051 1035 V CA 1.718 63.846 62.300 -0.287 0.000 1.036 1035 V CB -0.709 30.919 31.823 -0.326 0.000 0.654 1035 V HN 0.433 nan 8.190 nan 0.000 0.451 1036 I N 0.591 121.071 120.570 -0.150 0.000 2.179 1036 I HA -0.215 3.955 4.170 0.001 0.000 0.242 1036 I C 2.693 178.734 176.117 -0.127 0.000 1.088 1036 I CA 2.049 63.287 61.300 -0.104 0.000 1.357 1036 I CB -1.628 36.336 38.000 -0.060 0.000 1.051 1036 I HN 0.319 nan 8.210 nan 0.000 0.409 1037 A N 0.136 122.861 122.820 -0.159 0.000 1.898 1037 A HA -0.266 4.055 4.320 0.001 0.000 0.216 1037 A C 2.347 179.801 177.584 -0.216 0.000 1.181 1037 A CA 1.769 53.710 52.037 -0.160 0.000 0.620 1037 A CB -0.802 18.112 19.000 -0.143 0.000 0.819 1037 A HN 0.548 nan 8.150 nan 0.000 0.442 1038 Q N -0.390 119.190 119.800 -0.366 0.000 2.135 1038 Q HA -0.127 4.213 4.340 0.001 0.000 0.204 1038 Q C 1.956 177.851 176.000 -0.176 0.000 0.981 1038 Q CA 1.858 57.460 55.803 -0.335 0.000 0.856 1038 Q CB -0.595 27.856 28.738 -0.478 0.000 0.902 1038 Q HN 0.558 nan 8.270 nan 0.000 0.425 1039 G N 0.063 108.774 108.800 -0.149 0.000 2.421 1039 G HA2 -0.334 3.626 3.960 0.001 0.000 0.216 1039 G HA3 -0.334 3.626 3.960 0.001 0.000 0.216 1039 G C 1.529 176.386 174.900 -0.071 0.000 1.171 1039 G CA 1.540 46.587 45.100 -0.090 0.000 0.775 1039 G HN 0.594 nan 8.290 nan 0.000 0.543 1040 T N -0.950 113.559 114.554 -0.075 0.000 2.821 1040 T HA -0.092 4.258 4.350 0.001 0.000 0.267 1040 T C 1.845 176.514 174.700 -0.052 0.000 1.046 1040 T CA 1.717 63.783 62.100 -0.055 0.000 1.139 1040 T CB -0.302 68.536 68.868 -0.051 0.000 0.871 1040 T HN 0.136 nan 8.240 nan 0.000 0.454 1041 D N 1.238 121.597 120.400 -0.068 0.000 2.097 1041 D HA -0.045 4.595 4.640 0.001 0.000 0.195 1041 D C 2.376 178.650 176.300 -0.043 0.000 0.989 1041 D CA 0.839 54.806 54.000 -0.055 0.000 0.827 1041 D CB -0.693 40.065 40.800 -0.071 0.000 0.966 1041 D HN 0.294 nan 8.370 nan 0.000 0.456 1042 V N 0.956 120.841 119.914 -0.049 0.000 2.282 1042 V HA -0.228 3.892 4.120 0.001 0.000 0.249 1042 V C 2.517 178.596 176.094 -0.025 0.000 1.057 1042 V CA 2.204 64.485 62.300 -0.033 0.000 1.032 1042 V CB -1.058 30.745 31.823 -0.033 0.000 0.645 1042 V HN 0.286 nan 8.190 nan 0.000 0.447 1043 G N -0.930 107.853 108.800 -0.027 0.000 2.408 1043 G HA2 -0.150 3.810 3.960 0.001 0.000 0.217 1043 G HA3 -0.150 3.810 3.960 0.001 0.000 0.217 1043 G C 1.739 176.628 174.900 -0.018 0.000 1.150 1043 G CA 0.993 46.081 45.100 -0.021 0.000 0.776 1043 G HN 0.625 nan 8.290 nan 0.000 0.542 1044 A N 0.859 123.667 122.820 -0.020 0.000 1.898 1044 A HA 0.097 4.417 4.320 0.001 0.000 0.216 1044 A C 2.373 179.949 177.584 -0.012 0.000 1.181 1044 A CA 1.140 53.167 52.037 -0.016 0.000 0.620 1044 A CB -0.336 18.654 19.000 -0.017 0.000 0.819 1044 A HN 0.356 nan 8.150 nan 0.000 0.442 1045 I N -0.079 120.483 120.570 -0.013 0.000 2.286 1045 I HA -0.298 3.872 4.170 0.001 0.000 0.248 1045 I C 2.951 179.064 176.117 -0.007 0.000 1.115 1045 I CA 0.994 62.288 61.300 -0.008 0.000 1.392 1045 I CB -0.378 37.617 38.000 -0.008 0.000 1.065 1045 I HN 0.367 nan 8.210 nan 0.000 0.418 1046 A N 1.100 123.915 122.820 -0.009 0.000 1.883 1046 A HA -0.156 4.164 4.320 0.001 0.000 0.217 1046 A C 2.467 180.047 177.584 -0.007 0.000 1.186 1046 A CA 2.021 54.053 52.037 -0.008 0.000 0.624 1046 A CB -1.469 17.525 19.000 -0.010 0.000 0.822 1046 A HN 0.458 nan 8.150 nan 0.000 0.444 1047 G N -0.379 108.416 108.800 -0.008 0.000 2.418 1047 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 1047 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 1047 G C 1.645 176.543 174.900 -0.004 0.000 1.158 1047 G CA 1.531 46.626 45.100 -0.007 0.000 0.771 1047 G HN 0.521 nan 8.290 nan 0.000 0.545 1048 K N 1.115 121.513 120.400 -0.003 0.000 2.057 1048 K HA 0.150 4.470 4.320 0.001 0.000 0.207 1048 K C 2.660 179.261 176.600 0.002 0.000 1.049 1048 K CA 1.491 57.778 56.287 -0.000 0.000 0.931 1048 K CB -0.651 31.849 32.500 -0.000 0.000 0.714 1048 K HN 0.182 nan 8.250 nan 0.000 0.440 1049 A N 0.804 123.624 122.820 0.001 0.000 1.930 1049 A HA -0.121 4.200 4.320 0.001 0.000 0.217 1049 A C 1.832 179.417 177.584 0.002 0.000 1.175 1049 A CA 1.606 53.644 52.037 0.002 0.000 0.627 1049 A CB -0.584 18.416 19.000 0.001 0.000 0.815 1049 A HN 0.374 nan 8.150 nan 0.000 0.443 1050 N N 0.074 118.773 118.700 -0.002 0.000 2.244 1050 N HA -0.131 4.610 4.740 0.001 0.000 0.183 1050 N C 1.586 177.096 175.510 -0.000 0.000 1.016 1050 N CA 1.530 54.577 53.050 -0.005 0.000 0.866 1050 N CB -0.310 38.171 38.487 -0.010 0.000 0.980 1050 N HN 0.680 nan 8.380 nan 0.000 0.430 1051 E N 0.713 120.915 120.200 0.004 0.000 2.072 1051 E HA 0.008 4.358 4.350 0.001 0.000 0.190 1051 E C 1.996 178.607 176.600 0.018 0.000 0.982 1051 E CA 0.904 57.310 56.400 0.010 0.000 0.803 1051 E CB -0.037 29.667 29.700 0.007 0.000 0.755 1051 E HN 0.314 nan 8.360 nan 0.000 0.453 1052 A N 1.162 123.991 122.820 0.016 0.000 1.877 1052 A HA -0.111 4.209 4.320 0.001 0.000 0.216 1052 A C 2.443 180.045 177.584 0.031 0.000 1.186 1052 A CA 1.722 53.771 52.037 0.020 0.000 0.620 1052 A CB -1.280 17.729 19.000 0.015 0.000 0.822 1052 A HN 0.365 nan 8.150 nan 0.000 0.443 1053 G N -1.024 107.792 108.800 0.027 0.000 2.440 1053 G HA2 -0.303 3.657 3.960 0.001 0.000 0.218 1053 G HA3 -0.303 3.657 3.960 0.001 0.000 0.218 1053 G C 1.640 176.581 174.900 0.068 0.000 1.154 1053 G CA 1.200 46.323 45.100 0.039 0.000 0.767 1053 G HN 0.615 nan 8.290 nan 0.000 0.552 1054 Q N -0.192 119.639 119.800 0.053 0.000 2.079 1054 Q HA 0.011 4.351 4.340 0.001 0.000 0.200 1054 Q C 2.731 178.804 176.000 0.122 0.000 0.974 1054 Q CA 1.398 57.251 55.803 0.082 0.000 0.840 1054 Q CB -0.434 28.328 28.738 0.041 0.000 0.898 1054 Q HN 0.416 nan 8.270 nan 0.000 0.430 1055 G N -0.097 108.747 108.800 0.074 0.000 2.408 1055 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 1055 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 1055 G C 1.389 176.323 174.900 0.056 0.000 1.150 1055 G CA 0.729 45.863 45.100 0.057 0.000 0.776 1055 G HN 0.459 nan 8.290 nan 0.000 0.542 1056 A N -0.040 122.819 122.820 0.066 0.000 1.930 1056 A HA 0.006 4.326 4.320 0.001 0.000 0.217 1056 A C 2.166 179.790 177.584 0.067 0.000 1.175 1056 A CA 1.589 53.658 52.037 0.053 0.000 0.627 1056 A CB -0.636 18.396 19.000 0.054 0.000 0.815 1056 A HN 0.495 nan 8.150 nan 0.000 0.443 1057 Y N 1.042 121.340 120.300 -0.003 0.000 2.181 1057 Y HA -0.225 4.325 4.550 0.001 0.000 0.288 1057 Y C 1.879 177.777 175.900 -0.004 0.000 1.146 1057 Y CA 2.004 60.101 58.100 -0.004 0.000 1.164 1057 Y CB -0.119 38.339 38.460 -0.003 0.000 0.982 1057 Y HN 0.326 nan 8.280 nan 0.000 0.515 1058 D N 0.394 120.795 120.400 0.001 0.000 2.123 1058 D HA -0.211 4.429 4.640 0.001 0.000 0.196 1058 D C 2.299 178.518 176.300 -0.136 0.000 0.992 1058 D CA 1.552 55.501 54.000 -0.086 0.000 0.833 1058 D CB -0.632 40.181 40.800 0.022 0.000 0.954 1058 D HN 0.511 nan 8.370 nan 0.000 0.455 1059 A N 0.785 123.557 122.820 -0.080 0.000 1.908 1059 A HA -0.245 4.075 4.320 0.001 0.000 0.218 1059 A C 2.132 179.652 177.584 -0.107 0.000 1.181 1059 A CA 1.546 53.541 52.037 -0.071 0.000 0.627 1059 A CB -0.610 18.368 19.000 -0.036 0.000 0.818 1059 A HN 0.246 nan 8.150 nan 0.000 0.445 1060 Q N -0.558 119.155 119.800 -0.146 0.000 2.079 1060 Q HA -0.102 4.238 4.340 0.001 0.000 0.200 1060 Q C 2.167 178.044 176.000 -0.206 0.000 0.974 1060 Q CA 1.564 57.274 55.803 -0.155 0.000 0.840 1060 Q CB -0.343 28.310 28.738 -0.143 0.000 0.898 1060 Q HN 0.513 nan 8.270 nan 0.000 0.430 1061 V N 1.459 121.171 119.914 -0.336 0.000 2.343 1061 V HA -0.302 3.819 4.120 0.001 0.000 0.247 1061 V C 2.292 178.288 176.094 -0.163 0.000 1.051 1061 V CA 2.102 64.226 62.300 -0.292 0.000 1.036 1061 V CB -0.548 31.042 31.823 -0.388 0.000 0.654 1061 V HN 0.311 nan 8.190 nan 0.000 0.451 1062 K N 0.961 121.278 120.400 -0.138 0.000 2.032 1062 K HA -0.209 4.111 4.320 0.001 0.000 0.209 1062 K C 1.916 178.468 176.600 -0.079 0.000 1.048 1062 K CA 2.030 58.264 56.287 -0.089 0.000 0.927 1062 K CB -0.433 32.025 32.500 -0.070 0.000 0.712 1062 K HN 0.386 nan 8.250 nan 0.000 0.441 1063 N N 1.287 119.938 118.700 -0.081 0.000 2.137 1063 N HA -0.166 4.575 4.740 0.001 0.000 0.190 1063 N C 1.128 176.599 175.510 -0.065 0.000 1.017 1063 N CA 1.671 54.681 53.050 -0.066 0.000 0.859 1063 N CB -0.497 37.953 38.487 -0.061 0.000 1.002 1063 N HN 0.356 nan 8.380 nan 0.000 0.428 1064 D N 0.709 121.064 120.400 -0.075 0.000 2.117 1064 D HA -0.107 4.533 4.640 0.001 0.000 0.197 1064 D C 1.687 177.951 176.300 -0.060 0.000 0.987 1064 D CA 0.869 54.831 54.000 -0.064 0.000 0.829 1064 D CB -0.226 40.532 40.800 -0.070 0.000 0.961 1064 D HN 0.480 nan 8.370 nan 0.000 0.460 1065 E N 0.325 120.487 120.200 -0.065 0.000 2.150 1065 E HA -0.140 4.210 4.350 0.001 0.000 0.193 1065 E C 2.097 178.656 176.600 -0.069 0.000 0.985 1065 E CA 0.647 57.011 56.400 -0.060 0.000 0.814 1065 E CB -0.041 29.626 29.700 -0.056 0.000 0.752 1065 E HN 0.398 nan 8.360 nan 0.000 0.466 1066 Q N 0.456 120.214 119.800 -0.070 0.000 2.187 1066 Q HA -0.119 4.221 4.340 0.001 0.000 0.199 1066 Q C 1.547 177.496 176.000 -0.086 0.000 0.957 1066 Q CA 0.773 56.527 55.803 -0.081 0.000 0.857 1066 Q CB 0.162 28.861 28.738 -0.065 0.000 0.929 1066 Q HN 0.211 nan 8.270 nan 0.000 0.453 1067 D N 0.226 120.586 120.400 -0.067 0.000 2.144 1067 D HA -0.120 4.521 4.640 0.001 0.000 0.199 1067 D C 1.932 178.193 176.300 -0.065 0.000 0.984 1067 D CA 0.893 54.858 54.000 -0.059 0.000 0.834 1067 D CB 0.122 40.896 40.800 -0.044 0.000 0.955 1067 D HN 0.051 nan 8.370 nan 0.000 0.465 1068 V N 0.868 120.741 119.914 -0.067 0.000 2.307 1068 V HA -0.201 3.919 4.120 0.001 0.000 0.245 1068 V C 2.450 178.486 176.094 -0.096 0.000 1.045 1068 V CA 1.671 63.933 62.300 -0.064 0.000 1.024 1068 V CB -0.376 31.416 31.823 -0.052 0.000 0.651 1068 V HN 0.182 nan 8.190 nan 0.000 0.449 1069 E N -0.064 120.049 120.200 -0.145 0.000 2.106 1069 E HA -0.189 4.161 4.350 0.001 0.000 0.192 1069 E C 2.239 178.615 176.600 -0.373 0.000 0.984 1069 E CA 1.063 57.298 56.400 -0.275 0.000 0.806 1069 E CB -0.114 29.394 29.700 -0.321 0.000 0.750 1069 E HN 0.544 nan 8.360 nan 0.000 0.458 1070 L N 0.268 121.352 121.223 -0.233 0.000 2.083 1070 L HA -0.186 4.154 4.340 0.001 0.000 0.209 1070 L C 2.573 179.409 176.870 -0.056 0.000 1.083 1070 L CA 1.115 55.870 54.840 -0.141 0.000 0.752 1070 L CB -0.386 41.629 42.059 -0.073 0.000 0.899 1070 L HN 0.240 nan 8.230 nan 0.000 0.433 1071 A N -0.244 122.543 122.820 -0.053 0.000 1.898 1071 A HA -0.275 4.045 4.320 0.001 0.000 0.216 1071 A C 1.948 179.536 177.584 0.007 0.000 1.181 1071 A CA 1.971 53.998 52.037 -0.017 0.000 0.620 1071 A CB -0.615 18.372 19.000 -0.021 0.000 0.819 1071 A HN 0.451 nan 8.150 nan 0.000 0.442 1072 D N -1.363 119.034 120.400 -0.005 0.000 2.097 1072 D HA -0.207 4.433 4.640 0.001 0.000 0.195 1072 D C 1.764 178.149 176.300 0.143 0.000 0.989 1072 D CA 1.587 55.614 54.000 0.047 0.000 0.827 1072 D CB -0.178 40.643 40.800 0.036 0.000 0.966 1072 D HN 0.510 nan 8.370 nan 0.000 0.456 1073 H N -0.157 118.908 119.070 -0.009 0.000 2.352 1073 H HA -0.055 4.501 4.556 0.001 0.000 0.299 1073 H C 1.902 177.224 175.328 -0.010 0.000 1.097 1073 H CA 1.558 57.600 56.048 -0.009 0.000 1.311 1073 H CB -0.604 29.153 29.762 -0.009 0.000 1.377 1073 H HN 0.288 nan 8.280 nan 0.000 0.504 1074 E N 0.676 120.952 120.200 0.126 0.000 2.023 1074 E HA -0.168 4.182 4.350 0.001 0.000 0.196 1074 E C 2.392 179.014 176.600 0.037 0.000 1.003 1074 E CA 1.575 58.011 56.400 0.060 0.000 0.809 1074 E CB -0.472 29.250 29.700 0.036 0.000 0.755 1074 E HN 0.363 nan 8.360 nan 0.000 0.449 1075 A N 0.650 123.491 122.820 0.035 0.000 1.892 1075 A HA -0.259 4.061 4.320 0.001 0.000 0.218 1075 A C 2.306 179.899 177.584 0.014 0.000 1.188 1075 A CA 2.148 54.197 52.037 0.021 0.000 0.631 1075 A CB -0.675 18.337 19.000 0.020 0.000 0.822 1075 A HN 0.279 nan 8.150 nan 0.000 0.447 1076 R N -0.795 119.719 120.500 0.023 0.000 2.120 1076 R HA 0.015 4.355 4.340 0.001 0.000 0.234 1076 R C 1.989 178.279 176.300 -0.016 0.000 1.123 1076 R CA 1.428 57.529 56.100 0.002 0.000 0.975 1076 R CB -0.397 29.905 30.300 0.003 0.000 0.866 1076 R HN 0.605 nan 8.270 nan 0.000 0.446 1077 I N 0.737 121.300 120.570 -0.012 0.000 2.252 1077 I HA -0.266 3.905 4.170 0.001 0.000 0.245 1077 I C 2.045 178.150 176.117 -0.020 0.000 1.102 1077 I CA 1.325 62.611 61.300 -0.023 0.000 1.385 1077 I CB -0.158 37.834 38.000 -0.014 0.000 1.064 1077 I HN 0.118 nan 8.210 nan 0.000 0.414 1078 K N 0.199 120.593 120.400 -0.011 0.000 2.009 1078 K HA -0.244 4.076 4.320 0.001 0.000 0.210 1078 K C 2.265 178.852 176.600 -0.023 0.000 1.049 1078 K CA 1.364 57.643 56.287 -0.013 0.000 0.929 1078 K CB -0.186 32.310 32.500 -0.006 0.000 0.714 1078 K HN 0.185 nan 8.250 nan 0.000 0.440 1079 Q N 0.920 120.706 119.800 -0.023 0.000 2.030 1079 Q HA -0.123 4.217 4.340 0.001 0.000 0.204 1079 Q C 2.229 178.199 176.000 -0.050 0.000 0.986 1079 Q CA 1.469 57.254 55.803 -0.031 0.000 0.843 1079 Q CB -0.452 28.271 28.738 -0.025 0.000 0.904 1079 Q HN 0.336 nan 8.270 nan 0.000 0.420 1080 L N 0.415 121.608 121.223 -0.051 0.000 2.043 1080 L HA -0.256 4.085 4.340 0.001 0.000 0.212 1080 L C 2.564 179.387 176.870 -0.079 0.000 1.075 1080 L CA 1.500 56.299 54.840 -0.069 0.000 0.752 1080 L CB -0.391 41.634 42.059 -0.057 0.000 0.891 1080 L HN 0.159 nan 8.230 nan 0.000 0.432 1081 R N 0.782 121.248 120.500 -0.056 0.000 2.096 1081 R HA -0.114 4.227 4.340 0.001 0.000 0.235 1081 R C 1.958 178.223 176.300 -0.058 0.000 1.127 1081 R CA 1.595 57.664 56.100 -0.050 0.000 0.968 1081 R CB -0.664 29.616 30.300 -0.033 0.000 0.861 1081 R HN 0.339 nan 8.270 nan 0.000 0.440 1082 I N 0.486 121.022 120.570 -0.057 0.000 2.252 1082 I HA -0.233 3.937 4.170 0.001 0.000 0.245 1082 I C 1.327 177.390 176.117 -0.090 0.000 1.102 1082 I CA 1.490 62.757 61.300 -0.055 0.000 1.385 1082 I CB -0.360 37.616 38.000 -0.040 0.000 1.064 1082 I HN 0.150 nan 8.210 nan 0.000 0.414 1083 D N 0.583 120.899 120.400 -0.139 0.000 2.097 1083 D HA -0.128 4.512 4.640 0.001 0.000 0.197 1083 D C 2.314 178.365 176.300 -0.415 0.000 0.984 1083 D CA 1.081 54.916 54.000 -0.276 0.000 0.826 1083 D CB -0.363 40.262 40.800 -0.292 0.000 0.973 1083 D HN 0.096 nan 8.370 nan 0.000 0.460 1084 V N 1.436 121.192 119.914 -0.263 0.000 2.626 1084 V HA -0.170 3.950 4.120 0.001 0.000 0.252 1084 V C 1.567 177.623 176.094 -0.063 0.000 1.067 1084 V CA 1.520 63.720 62.300 -0.168 0.000 1.081 1084 V CB -0.275 31.497 31.823 -0.085 0.000 0.686 1084 V HN 0.099 nan 8.190 nan 0.000 0.468 1085 D N -0.449 119.916 120.400 -0.057 0.000 2.213 1085 D HA -0.111 4.529 4.640 0.001 0.000 0.205 1085 D C 1.886 178.194 176.300 0.013 0.000 0.961 1085 D CA 1.135 55.127 54.000 -0.013 0.000 0.853 1085 D CB -0.121 40.669 40.800 -0.015 0.000 0.967 1085 D HN 0.466 nan 8.370 nan 0.000 0.496 1086 D N 0.034 120.435 120.400 0.001 0.000 2.144 1086 D HA -0.142 4.498 4.640 0.001 0.000 0.200 1086 D C 1.751 178.147 176.300 0.159 0.000 0.978 1086 D CA 1.174 55.209 54.000 0.058 0.000 0.833 1086 D CB -0.057 40.775 40.800 0.052 0.000 0.961 1086 D HN 0.365 nan 8.370 nan 0.000 0.470 1087 H N -1.187 117.882 119.070 -0.003 0.000 2.428 1087 H HA -0.045 4.512 4.556 0.001 0.000 0.296 1087 H C 1.695 177.021 175.328 -0.003 0.000 1.062 1087 H CA 0.925 56.971 56.048 -0.003 0.000 1.350 1087 H CB 0.342 30.102 29.762 -0.004 0.000 1.403 1087 H HN 0.151 nan 8.280 nan 0.000 0.533 1088 E N 1.331 121.606 120.200 0.125 0.000 2.051 1088 E HA -0.163 4.188 4.350 0.001 0.000 0.192 1088 E C 2.412 179.039 176.600 0.045 0.000 0.991 1088 E CA 1.842 58.281 56.400 0.065 0.000 0.799 1088 E CB -0.158 29.566 29.700 0.040 0.000 0.748 1088 E HN 0.384 nan 8.360 nan 0.000 0.449 1089 S N -0.021 115.705 115.700 0.044 0.000 2.368 1089 S HA -0.167 4.303 4.470 0.001 0.000 0.225 1089 S C 2.108 176.722 174.600 0.023 0.000 1.030 1089 S CA 1.094 59.311 58.200 0.029 0.000 0.999 1089 S CB -0.401 62.815 63.200 0.027 0.000 0.844 1089 S HN 0.257 nan 8.310 nan 0.000 0.459 1090 R N 0.684 121.202 120.500 0.030 0.000 2.090 1090 R HA 0.246 4.586 4.340 0.001 0.000 0.228 1090 R C 2.302 178.597 176.300 -0.008 0.000 1.110 1090 R CA 1.429 57.534 56.100 0.008 0.000 0.973 1090 R CB -0.504 29.796 30.300 -0.000 0.000 0.869 1090 R HN 0.453 nan 8.270 nan 0.000 0.440 1091 I N 0.040 120.609 120.570 -0.003 0.000 2.315 1091 I HA -0.222 3.949 4.170 0.001 0.000 0.248 1091 I C 1.951 178.066 176.117 -0.003 0.000 1.117 1091 I CA 1.217 62.510 61.300 -0.011 0.000 1.404 1091 I CB -0.310 37.690 38.000 -0.001 0.000 1.071 1091 I HN 0.155 nan 8.210 nan 0.000 0.419 1092 T N 0.863 115.420 114.554 0.005 0.000 2.674 1092 T HA -0.182 4.168 4.350 0.001 0.000 0.265 1092 T C 2.103 176.803 174.700 0.001 0.000 1.039 1092 T CA 1.589 63.691 62.100 0.004 0.000 1.150 1092 T CB -0.356 68.516 68.868 0.007 0.000 0.864 1092 T HN 0.468 nan 8.240 nan 0.000 0.427 1093 A N 1.858 124.679 122.820 0.001 0.000 1.908 1093 A HA -0.201 4.119 4.320 0.001 0.000 0.218 1093 A C 2.158 179.739 177.584 -0.005 0.000 1.181 1093 A CA 2.007 54.043 52.037 -0.001 0.000 0.627 1093 A CB -0.947 18.053 19.000 -0.001 0.000 0.818 1093 A HN 0.631 nan 8.150 nan 0.000 0.445 1094 N N -1.086 117.609 118.700 -0.009 0.000 2.120 1094 N HA -0.116 4.624 4.740 0.001 0.000 0.188 1094 N C 1.589 177.093 175.510 -0.009 0.000 1.024 1094 N CA 1.619 54.662 53.050 -0.012 0.000 0.852 1094 N CB -0.187 38.288 38.487 -0.020 0.000 1.003 1094 N HN 0.470 nan 8.380 nan 0.000 0.424 1095 T N 1.070 115.620 114.554 -0.007 0.000 2.788 1095 T HA -0.066 4.284 4.350 0.001 0.000 0.268 1095 T C 1.680 176.377 174.700 -0.004 0.000 1.044 1095 T CA 1.010 63.107 62.100 -0.006 0.000 1.139 1095 T CB 0.016 68.882 68.868 -0.004 0.000 0.867 1095 T HN 0.229 nan 8.240 nan 0.000 0.454 1096 K N 0.940 121.338 120.400 -0.003 0.000 2.103 1096 K HA 0.151 4.471 4.320 0.001 0.000 0.204 1096 K C 2.710 179.308 176.600 -0.003 0.000 1.052 1096 K CA 0.925 57.211 56.287 -0.003 0.000 0.945 1096 K CB -0.214 32.285 32.500 -0.001 0.000 0.722 1096 K HN 0.252 nan 8.250 nan 0.000 0.443 1097 A N 1.675 124.493 122.820 -0.004 0.000 1.908 1097 A HA -0.164 4.157 4.320 0.001 0.000 0.218 1097 A C 2.095 179.676 177.584 -0.005 0.000 1.181 1097 A CA 1.346 53.380 52.037 -0.005 0.000 0.627 1097 A CB -0.603 18.394 19.000 -0.006 0.000 0.818 1097 A HN 0.171 nan 8.150 nan 0.000 0.445 1098 I N -0.872 119.694 120.570 -0.006 0.000 2.252 1098 I HA -0.197 3.973 4.170 0.001 0.000 0.245 1098 I C 2.551 178.665 176.117 -0.004 0.000 1.102 1098 I CA 1.672 62.968 61.300 -0.006 0.000 1.385 1098 I CB -0.655 37.342 38.000 -0.006 0.000 1.064 1098 I HN 0.222 nan 8.210 nan 0.000 0.414 1099 T N 0.733 115.285 114.554 -0.004 0.000 2.788 1099 T HA -0.142 4.208 4.350 0.001 0.000 0.268 1099 T C 2.002 176.700 174.700 -0.003 0.000 1.044 1099 T CA 1.485 63.583 62.100 -0.003 0.000 1.139 1099 T CB -0.209 68.658 68.868 -0.002 0.000 0.867 1099 T HN 0.479 nan 8.240 nan 0.000 0.454 1100 A N 0.782 123.601 122.820 -0.003 0.000 1.929 1100 A HA 0.133 4.453 4.320 0.001 0.000 0.216 1100 A C 2.267 179.849 177.584 -0.003 0.000 1.176 1100 A CA 0.902 52.938 52.037 -0.003 0.000 0.628 1100 A CB -0.681 18.317 19.000 -0.002 0.000 0.816 1100 A HN 0.456 nan 8.150 nan 0.000 0.444 1101 L N -0.152 121.069 121.223 -0.003 0.000 2.141 1101 L HA -0.170 4.170 4.340 0.001 0.000 0.209 1101 L C 2.566 179.434 176.870 -0.003 0.000 1.094 1101 L CA 1.137 55.975 54.840 -0.003 0.000 0.763 1101 L CB -0.449 41.607 42.059 -0.004 0.000 0.908 1101 L HN 0.500 nan 8.230 nan 0.000 0.437 1102 N N 0.351 119.049 118.700 -0.003 0.000 2.069 1102 N HA -0.177 4.564 4.740 0.001 0.000 0.191 1102 N C 1.891 177.399 175.510 -0.003 0.000 1.031 1102 N CA 2.117 55.165 53.050 -0.003 0.000 0.852 1102 N CB -0.066 38.420 38.487 -0.003 0.000 1.018 1102 N HN 0.316 nan 8.380 nan 0.000 0.423 1103 V N -0.570 119.343 119.914 -0.002 0.000 2.343 1103 V HA -0.111 4.010 4.120 0.001 0.000 0.247 1103 V C 2.416 178.509 176.094 -0.002 0.000 1.051 1103 V CA 1.379 63.678 62.300 -0.002 0.000 1.036 1103 V CB -0.769 31.053 31.823 -0.002 0.000 0.654 1103 V HN 0.144 nan 8.190 nan 0.000 0.451 1104 R N 0.170 120.668 120.500 -0.002 0.000 2.105 1104 R HA -0.051 4.289 4.340 0.001 0.000 0.239 1104 R C 2.347 178.646 176.300 -0.002 0.000 1.135 1104 R CA 1.688 57.786 56.100 -0.002 0.000 0.967 1104 R CB -0.638 29.661 30.300 -0.002 0.000 0.861 1104 R HN 0.518 nan 8.270 nan 0.000 0.442 1105 V N 0.201 120.113 119.914 -0.003 0.000 2.548 1105 V HA -0.182 3.939 4.120 0.001 0.000 0.249 1105 V C 1.983 178.075 176.094 -0.002 0.000 1.055 1105 V CA 1.914 64.213 62.300 -0.003 0.000 1.065 1105 V CB -0.262 31.560 31.823 -0.003 0.000 0.681 1105 V HN 0.400 nan 8.190 nan 0.000 0.462 1106 T N -0.545 114.008 114.554 -0.002 0.000 2.821 1106 T HA -0.168 4.182 4.350 0.001 0.000 0.267 1106 T C 1.973 176.672 174.700 -0.002 0.000 1.046 1106 T CA 2.002 64.101 62.100 -0.002 0.000 1.139 1106 T CB -0.268 68.599 68.868 -0.002 0.000 0.871 1106 T HN 0.511 nan 8.240 nan 0.000 0.454 1107 T N 1.956 116.509 114.554 -0.002 0.000 2.737 1107 T HA 0.012 4.362 4.350 0.001 0.000 0.265 1107 T C 2.423 177.122 174.700 -0.002 0.000 1.038 1107 T CA 1.111 63.209 62.100 -0.002 0.000 1.144 1107 T CB -0.537 68.330 68.868 -0.002 0.000 0.866 1107 T HN 0.412 nan 8.240 nan 0.000 0.434 1108 A N 1.590 124.409 122.820 -0.002 0.000 1.908 1108 A HA -0.187 4.133 4.320 0.001 0.000 0.218 1108 A C 2.184 179.767 177.584 -0.002 0.000 1.181 1108 A CA 1.875 53.911 52.037 -0.002 0.000 0.627 1108 A CB -0.641 18.358 19.000 -0.002 0.000 0.818 1108 A HN 0.575 nan 8.150 nan 0.000 0.445 1109 E N -0.911 119.288 120.200 -0.002 0.000 2.058 1109 E HA -0.145 4.205 4.350 0.001 0.000 0.194 1109 E C 2.168 178.767 176.600 -0.002 0.000 0.997 1109 E CA 0.916 57.315 56.400 -0.002 0.000 0.801 1109 E CB -0.395 29.304 29.700 -0.002 0.000 0.746 1109 E HN 0.622 nan 8.360 nan 0.000 0.450 1110 G N 0.931 109.730 108.800 -0.002 0.000 2.418 1110 G HA2 -0.278 3.682 3.960 0.001 0.000 0.217 1110 G HA3 -0.278 3.682 3.960 0.001 0.000 0.217 1110 G C 1.255 176.154 174.900 -0.002 0.000 1.158 1110 G CA 0.668 45.767 45.100 -0.002 0.000 0.771 1110 G HN 0.217 nan 8.290 nan 0.000 0.545 1111 E N -0.108 120.091 120.200 -0.002 0.000 2.150 1111 E HA -0.025 4.326 4.350 0.001 0.000 0.193 1111 E C 2.426 179.025 176.600 -0.002 0.000 0.985 1111 E CA 0.390 56.789 56.400 -0.002 0.000 0.814 1111 E CB -0.096 29.603 29.700 -0.002 0.000 0.752 1111 E HN 0.472 nan 8.360 nan 0.000 0.466 1112 I N 0.964 121.533 120.570 -0.002 0.000 2.252 1112 I HA -0.238 3.932 4.170 0.001 0.000 0.245 1112 I C 2.484 178.600 176.117 -0.002 0.000 1.102 1112 I CA 0.789 62.088 61.300 -0.002 0.000 1.385 1112 I CB -0.183 37.815 38.000 -0.002 0.000 1.064 1112 I HN 0.085 nan 8.210 nan 0.000 0.414 1113 A N -0.460 122.359 122.820 -0.002 0.000 1.902 1113 A HA -0.232 4.089 4.320 0.001 0.000 0.217 1113 A C 2.470 180.053 177.584 -0.002 0.000 1.181 1113 A CA 2.196 54.232 52.037 -0.002 0.000 0.623 1113 A CB -0.782 18.217 19.000 -0.002 0.000 0.818 1113 A HN 0.381 nan 8.150 nan 0.000 0.443 1114 S N -0.515 115.184 115.700 -0.002 0.000 2.348 1114 S HA -0.094 4.376 4.470 0.001 0.000 0.221 1114 S C 1.959 176.557 174.600 -0.002 0.000 1.033 1114 S CA 1.385 59.584 58.200 -0.002 0.000 1.010 1114 S CB -0.496 62.703 63.200 -0.002 0.000 0.891 1114 S HN 0.487 nan 8.310 nan 0.000 0.442 1115 L N 1.115 122.336 121.223 -0.002 0.000 2.013 1115 L HA -0.224 4.117 4.340 0.001 0.000 0.212 1115 L C 2.875 179.744 176.870 -0.002 0.000 1.073 1115 L CA 1.765 56.604 54.840 -0.002 0.000 0.753 1115 L CB -0.666 41.392 42.059 -0.002 0.000 0.890 1115 L HN 0.451 nan 8.230 nan 0.000 0.432 1116 Q N -0.864 118.934 119.800 -0.002 0.000 2.030 1116 Q HA -0.210 4.130 4.340 0.001 0.000 0.204 1116 Q C 2.158 178.157 176.000 -0.002 0.000 0.986 1116 Q CA 2.196 57.998 55.803 -0.002 0.000 0.843 1116 Q CB -0.382 28.355 28.738 -0.002 0.000 0.904 1116 Q HN 0.470 nan 8.270 nan 0.000 0.420 1117 T N 1.186 115.738 114.554 -0.002 0.000 2.788 1117 T HA -0.104 4.246 4.350 0.001 0.000 0.268 1117 T C 1.506 176.205 174.700 -0.002 0.000 1.044 1117 T CA 1.261 63.360 62.100 -0.002 0.000 1.139 1117 T CB -0.175 68.692 68.868 -0.002 0.000 0.867 1117 T HN 0.238 nan 8.240 nan 0.000 0.454 1118 N N 0.679 119.378 118.700 -0.002 0.000 2.250 1118 N HA 0.009 4.749 4.740 0.001 0.000 0.181 1118 N C 1.931 177.439 175.510 -0.003 0.000 1.017 1118 N CA 0.549 53.598 53.050 -0.003 0.000 0.866 1118 N CB -0.488 37.997 38.487 -0.003 0.000 0.985 1118 N HN 0.185 nan 8.380 nan 0.000 0.429 1119 V N 0.894 120.806 119.914 -0.003 0.000 2.490 1119 V HA -0.146 3.974 4.120 0.001 0.000 0.250 1119 V C 2.171 178.264 176.094 -0.003 0.000 1.061 1119 V CA 1.341 63.639 62.300 -0.003 0.000 1.064 1119 V CB -0.421 31.401 31.823 -0.003 0.000 0.670 1119 V HN 0.254 nan 8.190 nan 0.000 0.461 1120 S N 0.095 115.793 115.700 -0.003 0.000 2.355 1120 S HA -0.109 4.361 4.470 0.001 0.000 0.222 1120 S C 2.226 176.824 174.600 -0.003 0.000 1.031 1120 S CA 1.335 59.533 58.200 -0.003 0.000 0.993 1120 S CB -0.390 62.809 63.200 -0.002 0.000 0.859 1120 S HN 0.650 nan 8.310 nan 0.000 0.453 1121 A N 1.015 123.834 122.820 -0.003 0.000 1.933 1121 A HA -0.018 4.302 4.320 0.001 0.000 0.218 1121 A C 2.071 179.653 177.584 -0.004 0.000 1.175 1121 A CA 1.130 53.165 52.037 -0.003 0.000 0.628 1121 A CB -0.605 18.393 19.000 -0.003 0.000 0.814 1121 A HN 0.404 nan 8.150 nan 0.000 0.444 1122 L N -0.201 121.020 121.223 -0.004 0.000 2.093 1122 L HA -0.121 4.220 4.340 0.001 0.000 0.208 1122 L C 1.703 178.571 176.870 -0.005 0.000 1.085 1122 L CA 1.996 56.834 54.840 -0.004 0.000 0.755 1122 L CB -0.448 41.608 42.059 -0.004 0.000 0.904 1122 L HN 0.326 nan 8.230 nan 0.000 0.435 1123 D N -0.920 119.477 120.400 -0.004 0.000 2.178 1123 D HA -0.103 4.537 4.640 0.001 0.000 0.202 1123 D C 1.985 178.282 176.300 -0.004 0.000 0.974 1123 D CA 1.197 55.195 54.000 -0.004 0.000 0.841 1123 D CB 0.033 40.831 40.800 -0.004 0.000 0.953 1123 D HN 0.485 nan 8.370 nan 0.000 0.478 1124 G N 0.717 109.515 108.800 -0.004 0.000 2.414 1124 G HA2 -0.237 3.723 3.960 0.001 0.000 0.215 1124 G HA3 -0.237 3.723 3.960 0.001 0.000 0.215 1124 G C 1.756 176.653 174.900 -0.005 0.000 1.188 1124 G CA 0.191 45.289 45.100 -0.004 0.000 0.783 1124 G HN 0.201 nan 8.290 nan 0.000 0.537 1125 R N -0.159 120.338 120.500 -0.005 0.000 2.091 1125 R HA -0.060 4.280 4.340 0.001 0.000 0.238 1125 R C 2.676 178.971 176.300 -0.007 0.000 1.136 1125 R CA 1.218 57.315 56.100 -0.006 0.000 0.959 1125 R CB -0.719 29.578 30.300 -0.006 0.000 0.856 1125 R HN 0.289 nan 8.270 nan 0.000 0.437 1126 V N 0.664 120.574 119.914 -0.007 0.000 2.282 1126 V HA -0.296 3.825 4.120 0.001 0.000 0.249 1126 V C 2.222 178.310 176.094 -0.009 0.000 1.057 1126 V CA 2.306 64.602 62.300 -0.008 0.000 1.032 1126 V CB -0.624 31.195 31.823 -0.007 0.000 0.645 1126 V HN 0.433 nan 8.190 nan 0.000 0.447 1127 T N -0.757 113.793 114.554 -0.007 0.000 2.746 1127 T HA -0.200 4.151 4.350 0.001 0.000 0.267 1127 T C 1.945 176.640 174.700 -0.008 0.000 1.039 1127 T CA 2.086 64.182 62.100 -0.007 0.000 1.142 1127 T CB -0.392 68.473 68.868 -0.005 0.000 0.866 1127 T HN 0.560 nan 8.240 nan 0.000 0.444 1128 T N 1.889 116.439 114.554 -0.007 0.000 2.746 1128 T HA -0.039 4.311 4.350 0.001 0.000 0.267 1128 T C 2.362 177.056 174.700 -0.010 0.000 1.039 1128 T CA 1.184 63.279 62.100 -0.008 0.000 1.142 1128 T CB -0.512 68.352 68.868 -0.007 0.000 0.866 1128 T HN 0.433 nan 8.240 nan 0.000 0.444 1129 A N 1.469 124.282 122.820 -0.011 0.000 1.877 1129 A HA -0.131 4.189 4.320 0.001 0.000 0.216 1129 A C 2.193 179.766 177.584 -0.018 0.000 1.186 1129 A CA 1.684 53.712 52.037 -0.015 0.000 0.620 1129 A CB -0.599 18.392 19.000 -0.015 0.000 0.822 1129 A HN 0.551 nan 8.150 nan 0.000 0.443 1130 E N -0.087 120.104 120.200 -0.015 0.000 2.049 1130 E HA -0.231 4.119 4.350 0.001 0.000 0.198 1130 E C 1.892 178.482 176.600 -0.017 0.000 1.007 1130 E CA 1.653 58.043 56.400 -0.016 0.000 0.809 1130 E CB -0.314 29.378 29.700 -0.012 0.000 0.749 1130 E HN 0.751 nan 8.360 nan 0.000 0.450 1131 N N 0.410 119.103 118.700 -0.013 0.000 2.309 1131 N HA -0.096 4.644 4.740 0.001 0.000 0.182 1131 N C 1.604 177.107 175.510 -0.013 0.000 1.018 1131 N CA 0.286 53.330 53.050 -0.011 0.000 0.876 1131 N CB 0.023 38.506 38.487 -0.007 0.000 0.972 1131 N HN 0.112 nan 8.380 nan 0.000 0.434 1132 N N 1.071 119.762 118.700 -0.016 0.000 2.244 1132 N HA -0.027 4.714 4.740 0.001 0.000 0.183 1132 N C 1.656 177.149 175.510 -0.029 0.000 1.016 1132 N CA 0.670 53.709 53.050 -0.018 0.000 0.866 1132 N CB 0.067 38.543 38.487 -0.018 0.000 0.980 1132 N HN 0.310 nan 8.380 nan 0.000 0.430 1133 I N 0.586 121.135 120.570 -0.035 0.000 2.193 1133 I HA -0.181 3.990 4.170 0.001 0.000 0.240 1133 I C 2.042 178.127 176.117 -0.053 0.000 1.084 1133 I CA 0.637 61.904 61.300 -0.054 0.000 1.365 1133 I CB -0.269 37.700 38.000 -0.052 0.000 1.064 1133 I HN -0.021 nan 8.210 nan 0.000 0.410 1134 S N 0.964 116.644 115.700 -0.033 0.000 2.392 1134 S HA -0.284 4.186 4.470 0.001 0.000 0.232 1134 S C 2.147 176.740 174.600 -0.012 0.000 1.041 1134 S CA 1.581 59.769 58.200 -0.020 0.000 1.026 1134 S CB -0.464 62.730 63.200 -0.010 0.000 0.845 1134 S HN 0.574 nan 8.310 nan 0.000 0.465 1135 A N 1.135 123.947 122.820 -0.013 0.000 1.872 1135 A HA 0.141 4.462 4.320 0.001 0.000 0.214 1135 A C 1.214 178.796 177.584 -0.002 0.000 1.187 1135 A CA 0.739 52.775 52.037 -0.001 0.000 0.614 1135 A CB -0.442 18.557 19.000 -0.002 0.000 0.826 1135 A HN 0.456 nan 8.150 nan 0.000 0.442 1136 L N 0.826 122.025 121.223 -0.039 0.000 2.391 1136 L HA 0.122 4.462 4.340 0.001 0.000 0.249 1136 L C 0.646 177.399 176.870 -0.195 0.000 1.308 1136 L CA 0.427 55.218 54.840 -0.082 0.000 1.209 1136 L CB -0.606 41.385 42.059 -0.113 0.000 1.401 1136 L HN 0.803 nan 8.230 nan 0.000 0.416 1137 Q N -0.517 119.255 119.800 -0.045 0.000 1.300 1137 Q HA 0.076 4.417 4.340 0.001 0.000 0.127 1137 Q C 0.186 176.333 176.000 0.245 0.000 0.744 1137 Q CA 0.421 56.242 55.803 0.031 0.000 0.613 1137 Q CB -0.480 28.193 28.738 -0.108 0.000 1.105 1137 Q HN 0.353 nan 8.270 nan 0.000 0.320 1138 A N -0.169 122.754 122.820 0.171 0.000 2.498 1138 A HA 0.266 4.587 4.320 0.001 0.000 0.238 1138 A C 0.898 178.549 177.584 0.111 0.000 1.225 1138 A CA 0.858 52.966 52.037 0.118 0.000 0.978 1138 A CB 0.603 19.641 19.000 0.064 0.000 1.142 1138 A HN 0.148 nan 8.150 nan 0.000 0.552 1139 D N -1.710 118.781 120.400 0.152 0.000 2.473 1139 D HA 0.145 4.785 4.640 0.001 0.000 0.242 1139 D C 0.363 176.760 176.300 0.162 0.000 1.106 1139 D CA 0.075 54.146 54.000 0.117 0.000 0.854 1139 D CB 0.228 41.077 40.800 0.082 0.000 1.192 1139 D HN 0.395 nan 8.370 nan 0.000 0.503 1140 Y N 0.412 120.714 120.300 0.003 0.000 2.300 1140 Y HA 0.522 5.072 4.550 0.001 0.000 0.328 1140 Y C -0.408 175.494 175.900 0.004 0.000 1.270 1140 Y CA -1.389 56.713 58.100 0.003 0.000 1.352 1140 Y CB 0.425 38.886 38.460 0.003 0.000 1.286 1140 Y HN -0.313 nan 8.280 nan 0.000 0.536 1141 V N 4.458 124.244 119.914 -0.213 0.000 2.364 1141 V HA 0.229 4.350 4.120 0.001 0.000 0.272 1141 V C 0.275 176.052 176.094 -0.528 0.000 1.036 1141 V CA -0.456 61.647 62.300 -0.327 0.000 0.880 1141 V CB 0.417 32.167 31.823 -0.121 0.000 0.991 1141 V HN 0.920 nan 8.190 nan 0.000 0.460 1142 S N 4.268 119.553 115.700 -0.692 0.000 2.565 1142 S HA 0.314 4.785 4.470 0.001 0.000 0.274 1142 S C 0.974 175.462 174.600 -0.186 0.000 1.309 1142 S CA -0.479 57.417 58.200 -0.506 0.000 1.043 1142 S CB 0.955 63.885 63.200 -0.450 0.000 0.939 1142 S HN 0.751 nan 8.310 nan 0.000 0.504 1143 K N 2.153 122.508 120.400 -0.075 0.000 2.262 1143 K HA 0.034 4.355 4.320 0.001 0.000 0.200 1143 K C 1.653 178.240 176.600 -0.022 0.000 1.049 1143 K CA 0.649 56.917 56.287 -0.032 0.000 0.979 1143 K CB -0.093 32.409 32.500 0.003 0.000 0.773 1143 K HN 0.598 nan 8.250 nan 0.000 0.474 1144 T N 0.324 114.870 114.554 -0.014 0.000 3.037 1144 T HA 0.229 4.579 4.350 0.001 0.000 0.252 1144 T C 0.384 175.076 174.700 -0.014 0.000 1.073 1144 T CA -0.121 61.977 62.100 -0.003 0.000 1.091 1144 T CB 0.085 68.965 68.868 0.020 0.000 0.935 1144 T HN 0.194 nan 8.240 nan 0.000 0.488 1145 A N 1.240 124.038 122.820 -0.036 0.000 2.498 1145 A HA 0.378 4.699 4.320 0.001 0.000 0.239 1145 A C 1.653 179.217 177.584 -0.034 0.000 1.068 1145 A CA 0.540 52.554 52.037 -0.038 0.000 0.766 1145 A CB 0.179 19.135 19.000 -0.074 0.000 1.003 1145 A HN 0.528 nan 8.150 nan 0.000 0.497 1146 T N -0.174 114.367 114.554 -0.022 0.000 3.021 1146 T HA 0.061 4.411 4.350 0.001 0.000 0.245 1146 T C 1.010 175.697 174.700 -0.021 0.000 1.028 1146 T CA 1.046 63.134 62.100 -0.019 0.000 1.139 1146 T CB -0.679 68.183 68.868 -0.011 0.000 0.884 1146 T HN 0.563 nan 8.240 nan 0.000 0.457 1147 T N 3.458 118.000 114.554 -0.021 0.000 2.908 1147 T HA 0.232 4.582 4.350 0.001 0.000 0.325 1147 T C 0.656 175.339 174.700 -0.028 0.000 1.092 1147 T CA 0.126 62.214 62.100 -0.020 0.000 1.125 1147 T CB 0.684 69.542 68.868 -0.017 0.000 1.016 1147 T HN 0.511 nan 8.240 nan 0.000 0.550 1148 S N 0.837 116.522 115.700 -0.024 0.000 2.687 1148 S HA 0.064 4.534 4.470 0.001 0.000 0.248 1148 S C -0.108 174.471 174.600 -0.036 0.000 1.390 1148 S CA 0.144 58.327 58.200 -0.028 0.000 0.963 1148 S CB 0.248 63.434 63.200 -0.023 0.000 0.957 1148 S HN 0.689 nan 8.310 nan 0.000 0.584 1149 Q N -0.203 119.576 119.800 -0.036 0.000 2.295 1149 Q HA 0.483 4.824 4.340 0.001 0.000 0.268 1149 Q C -2.019 173.962 176.000 -0.032 0.000 1.010 1149 Q CA -0.295 55.482 55.803 -0.043 0.000 0.856 1149 Q CB 2.024 30.727 28.738 -0.059 0.000 1.349 1149 Q HN 0.606 nan 8.270 nan 0.000 0.412 1150 S N 2.529 118.213 115.700 -0.027 0.000 2.532 1150 S HA 0.649 5.119 4.470 0.001 0.000 0.299 1150 S C -1.440 173.152 174.600 -0.013 0.000 1.105 1150 S CA -0.611 57.578 58.200 -0.018 0.000 1.018 1150 S CB 0.912 64.103 63.200 -0.015 0.000 1.021 1150 S HN 0.424 nan 8.310 nan 0.000 0.483 1151 L N 2.134 123.352 121.223 -0.008 0.000 2.307 1151 L HA 0.615 4.955 4.340 0.001 0.000 0.284 1151 L C 0.948 177.818 176.870 0.000 0.000 1.023 1151 L CA -0.272 54.567 54.840 -0.001 0.000 0.810 1151 L CB 0.953 43.014 42.059 0.004 0.000 1.231 1151 L HN 0.860 nan 8.230 nan 0.000 0.423 1152 A N 1.601 124.423 122.820 0.003 0.000 2.327 1152 A HA 0.415 4.735 4.320 0.001 0.000 0.228 1152 A C 0.590 178.177 177.584 0.005 0.000 1.275 1152 A CA 0.439 52.478 52.037 0.003 0.000 0.875 1152 A CB -0.604 18.398 19.000 0.004 0.000 0.925 1152 A HN 0.683 nan 8.150 nan 0.000 0.493 1153 S N -0.514 115.190 115.700 0.007 0.000 2.618 1153 S HA 0.773 5.243 4.470 0.001 0.000 0.277 1153 S C -3.152 171.455 174.600 0.012 0.000 1.138 1153 S CA -1.284 56.922 58.200 0.010 0.000 0.844 1153 S CB 1.605 64.813 63.200 0.013 0.000 1.127 1153 S HN 0.108 nan 8.310 nan 0.000 0.474 1154 P HA 0.540 nan 4.420 nan 0.000 0.276 1154 P C -1.369 175.950 177.300 0.032 0.000 1.252 1154 P CA -0.526 62.585 63.100 0.019 0.000 0.802 1154 P CB 0.583 32.294 31.700 0.018 0.000 1.035 1155 L N 1.409 122.662 121.223 0.050 0.000 2.381 1155 L HA 0.556 4.896 4.340 0.001 0.000 0.268 1155 L C -0.879 176.063 176.870 0.120 0.000 0.997 1155 L CA -0.605 54.283 54.840 0.081 0.000 0.818 1155 L CB 1.573 43.694 42.059 0.104 0.000 1.310 1155 L HN 0.430 nan 8.230 nan 0.000 0.416 1156 N N 3.807 122.560 118.700 0.089 0.000 2.314 1156 N HA 0.667 5.407 4.740 0.001 0.000 0.294 1156 N C -1.725 173.792 175.510 0.012 0.000 1.029 1156 N CA -0.192 52.903 53.050 0.075 0.000 0.845 1156 N CB 2.133 40.643 38.487 0.039 0.000 1.321 1156 N HN 0.475 nan 8.380 nan 0.000 0.481 1157 V N 1.131 121.001 119.914 -0.073 0.000 3.126 1157 V HA 0.516 4.636 4.120 0.001 0.000 0.314 1157 V C 0.009 175.986 176.094 -0.194 0.000 1.138 1157 V CA -0.704 61.469 62.300 -0.213 0.000 1.034 1157 V CB 2.004 33.507 31.823 -0.534 0.000 1.075 1157 V HN 0.645 nan 8.190 nan 0.000 0.442 1158 T N 1.252 115.701 114.554 -0.176 0.000 2.743 1158 T HA 0.457 4.807 4.350 0.001 0.000 0.292 1158 T C 0.620 175.241 174.700 -0.133 0.000 0.972 1158 T CA 0.617 62.644 62.100 -0.122 0.000 0.967 1158 T CB 0.965 69.786 68.868 -0.078 0.000 0.926 1158 T HN 1.027 nan 8.240 nan 0.000 0.459 1159 T N 1.314 115.806 114.554 -0.104 0.000 9.545 1159 T HA -0.208 4.142 4.350 0.001 0.000 0.344 1159 T C 0.293 174.940 174.700 -0.088 0.000 1.908 1159 T CA 1.651 63.704 62.100 -0.079 0.000 3.011 1159 T CB -1.552 67.281 68.868 -0.059 0.000 2.298 1159 T HN 1.227 nan 8.240 nan 0.000 0.992 1160 S N -0.999 114.603 115.700 -0.164 0.000 2.710 1160 S HA 0.554 5.024 4.470 0.001 0.000 0.274 1160 S C -2.415 172.030 174.600 -0.258 0.000 1.029 1160 S CA -1.075 57.047 58.200 -0.130 0.000 0.864 1160 S CB 0.492 63.663 63.200 -0.048 0.000 1.103 1160 S HN 0.318 nan 8.310 nan 0.000 0.460 1161 Y N 0.983 121.271 120.300 -0.020 0.000 2.361 1161 Y HA 0.753 5.304 4.550 0.001 0.000 0.337 1161 Y C 0.515 176.401 175.900 -0.024 0.000 0.965 1161 Y CA -0.232 57.854 58.100 -0.024 0.000 1.091 1161 Y CB 2.545 40.986 38.460 -0.031 0.000 1.182 1161 Y HN 0.855 nan 8.280 nan 0.000 0.450 1162 S N 1.603 117.378 115.700 0.126 0.000 2.715 1162 S HA 0.793 5.263 4.470 0.001 0.000 0.307 1162 S C -1.275 173.357 174.600 0.053 0.000 1.119 1162 S CA -0.849 57.391 58.200 0.065 0.000 0.937 1162 S CB 2.206 65.424 63.200 0.030 0.000 1.150 1162 S HN 0.520 nan 8.310 nan 0.000 0.521 1163 V N -0.494 119.436 119.914 0.027 0.000 2.697 1163 V HA 0.684 4.804 4.120 0.001 0.000 0.300 1163 V C 0.281 176.379 176.094 0.006 0.000 1.115 1163 V CA 0.510 62.818 62.300 0.013 0.000 0.912 1163 V CB 0.531 32.355 31.823 0.002 0.000 1.024 1163 V HN 1.508 nan 8.190 nan 0.000 0.431 1164 G N 3.564 112.366 108.800 0.004 0.000 2.168 1164 G HA2 0.100 4.060 3.960 0.001 0.000 0.263 1164 G HA3 0.100 4.060 3.960 0.001 0.000 0.263 1164 G C 1.797 176.698 174.900 0.002 0.000 0.977 1164 G CA 1.256 46.357 45.100 0.001 0.000 0.659 1164 G HN 2.774 nan 8.290 nan 0.000 0.533 1165 G N -0.999 107.804 108.800 0.005 0.000 2.259 1165 G HA2 -0.105 3.855 3.960 0.001 0.000 0.217 1165 G HA3 -0.105 3.855 3.960 0.001 0.000 0.217 1165 G C 0.306 175.209 174.900 0.005 0.000 1.001 1165 G CA 0.798 45.900 45.100 0.004 0.000 0.627 1165 G HN 1.624 nan 8.290 nan 0.000 0.501 1166 K N 1.208 121.611 120.400 0.006 0.000 2.159 1166 K HA 0.617 4.937 4.320 0.001 0.000 0.266 1166 K C -0.027 176.580 176.600 0.012 0.000 0.975 1166 K CA -0.847 55.444 56.287 0.007 0.000 0.865 1166 K CB 2.460 34.962 32.500 0.004 0.000 1.087 1166 K HN 0.250 nan 8.250 nan 0.000 0.446 1167 K N 1.864 122.271 120.400 0.013 0.000 2.489 1167 K HA -0.016 4.305 4.320 0.001 0.000 0.278 1167 K C -0.061 176.553 176.600 0.022 0.000 1.000 1167 K CA -0.009 56.291 56.287 0.022 0.000 1.012 1167 K CB 0.553 33.062 32.500 0.016 0.000 0.903 1167 K HN 0.535 nan 8.250 nan 0.000 0.485 1168 V N 3.936 123.871 119.914 0.035 0.000 3.480 1168 V HA 0.081 4.201 4.120 0.001 0.000 0.263 1168 V C -0.402 175.705 176.094 0.022 0.000 1.442 1168 V CA 0.217 62.527 62.300 0.017 0.000 1.053 1168 V CB 1.248 33.073 31.823 0.004 0.000 0.846 1168 V HN 0.681 nan 8.190 nan 0.000 0.440 1169 V N -0.967 118.988 119.914 0.067 0.000 2.969 1169 V HA 0.973 5.093 4.120 0.001 0.000 0.304 1169 V C -0.411 175.756 176.094 0.121 0.000 1.192 1169 V CA 0.470 62.811 62.300 0.069 0.000 0.962 1169 V CB 1.753 33.585 31.823 0.016 0.000 1.045 1169 V HN 0.237 nan 8.190 nan 0.000 0.428 1170 G N 2.528 111.375 108.800 0.077 0.000 3.257 1170 G HA2 0.853 4.813 3.960 0.001 0.000 0.205 1170 G HA3 0.853 4.813 3.960 0.001 0.000 0.205 1170 G C 0.001 174.934 174.900 0.056 0.000 1.234 1170 G CA -0.417 44.718 45.100 0.057 0.000 0.918 1170 G HN 1.815 nan 8.290 nan 0.000 0.602 1171 A N -0.172 122.669 122.820 0.034 0.000 2.462 1171 A HA 0.507 4.827 4.320 0.001 0.000 0.243 1171 A C 0.963 178.568 177.584 0.036 0.000 1.076 1171 A CA -0.239 51.818 52.037 0.033 0.000 0.773 1171 A CB 0.042 19.056 19.000 0.023 0.000 1.010 1171 A HN 0.724 nan 8.150 nan 0.000 0.493 1172 R N 1.704 122.225 120.500 0.034 0.000 2.566 1172 R HA -0.021 4.319 4.340 0.001 0.000 0.273 1172 R C -0.259 176.067 176.300 0.043 0.000 0.981 1172 R CA 0.246 56.361 56.100 0.026 0.000 1.091 1172 R CB 0.304 30.618 30.300 0.024 0.000 0.924 1172 R HN 0.763 nan 8.270 nan 0.000 0.411 1173 Q N 2.031 121.857 119.800 0.043 0.000 2.340 1173 Q HA 0.156 4.496 4.340 0.001 0.000 0.249 1173 Q C -0.382 175.715 176.000 0.162 0.000 0.957 1173 Q CA 0.332 56.204 55.803 0.115 0.000 0.882 1173 Q CB 1.633 30.458 28.738 0.146 0.000 1.235 1173 Q HN 0.612 nan 8.270 nan 0.000 0.439 1174 T N -0.676 114.000 114.554 0.203 0.000 2.908 1174 T HA 0.609 4.959 4.350 0.001 0.000 0.290 1174 T C 0.215 175.044 174.700 0.215 0.000 1.034 1174 T CA -0.066 62.147 62.100 0.188 0.000 1.010 1174 T CB 1.604 70.533 68.868 0.102 0.000 1.068 1174 T HN 0.762 nan 8.240 nan 0.000 0.481 1175 G N 1.034 109.940 108.800 0.176 0.000 2.303 1175 G HA2 -0.176 3.785 3.960 0.001 0.000 0.260 1175 G HA3 -0.176 3.785 3.960 0.001 0.000 0.260 1175 G C -0.657 174.263 174.900 0.034 0.000 1.106 1175 G CA -0.721 44.425 45.100 0.078 0.000 0.900 1175 G HN 0.624 nan 8.290 nan 0.000 0.495 1176 W N 1.037 122.339 121.300 0.004 0.000 2.363 1176 W HA 0.552 5.212 4.660 0.001 0.000 0.314 1176 W C 0.811 177.332 176.519 0.002 0.000 0.994 1176 W CA -0.650 56.696 57.345 0.003 0.000 1.449 1176 W CB 0.904 30.366 29.460 0.004 0.000 1.248 1176 W HN 0.191 nan 8.180 nan 0.000 0.409 1177 T N 2.862 117.492 114.554 0.127 0.000 2.934 1177 T HA 0.230 4.581 4.350 0.001 0.000 0.306 1177 T C 0.750 175.529 174.700 0.132 0.000 1.042 1177 T CA 0.048 62.204 62.100 0.093 0.000 1.145 1177 T CB 0.523 69.409 68.868 0.030 0.000 0.982 1177 T HN 0.474 nan 8.240 nan 0.000 0.544 1178 A N 2.592 125.471 122.820 0.099 0.000 2.540 1178 A HA 0.490 4.810 4.320 0.001 0.000 0.239 1178 A C 1.639 179.270 177.584 0.078 0.000 1.061 1178 A CA 0.014 52.104 52.037 0.088 0.000 0.758 1178 A CB -0.197 18.836 19.000 0.055 0.000 0.991 1178 A HN 1.060 nan 8.150 nan 0.000 0.502 1179 A N 2.213 125.082 122.820 0.082 0.000 1.858 1179 A HA 0.255 4.575 4.320 0.001 0.000 0.216 1179 A C 1.377 178.987 177.584 0.045 0.000 1.190 1179 A CA 2.318 54.396 52.037 0.069 0.000 0.617 1179 A CB -1.207 17.834 19.000 0.068 0.000 0.827 1179 A HN 2.675 nan 8.150 nan 0.000 0.443 1180 T N -5.222 109.353 114.554 0.036 0.000 3.316 1180 T HA 0.247 4.598 4.350 0.001 0.000 0.428 1180 T C 0.675 175.388 174.700 0.021 0.000 0.768 1180 T CA 1.305 63.421 62.100 0.026 0.000 2.252 1180 T CB -1.762 67.121 68.868 0.024 0.000 1.703 1180 T HN 2.198 nan 8.240 nan 0.000 0.702 1181 G N 0.054 108.866 108.800 0.019 0.000 4.103 1181 G HA2 0.618 4.578 3.960 0.001 0.000 0.123 1181 G HA3 0.618 4.578 3.960 0.001 0.000 0.123 1181 G C 0.125 175.033 174.900 0.014 0.000 1.189 1181 G CA 0.689 45.800 45.100 0.017 0.000 1.111 1181 G HN 2.351 nan 8.290 nan 0.000 0.399 1182 T N -0.693 113.870 114.554 0.015 0.000 3.516 1182 T HA 0.610 4.960 4.350 0.001 0.000 0.444 1182 T C -1.074 173.636 174.700 0.017 0.000 1.383 1182 T CA 0.706 62.813 62.100 0.013 0.000 1.060 1182 T CB -0.075 68.800 68.868 0.012 0.000 1.463 1182 T HN 1.864 nan 8.240 nan 0.000 0.437 1183 A N 3.910 126.738 122.820 0.012 0.000 2.470 1183 A HA 1.056 5.377 4.320 0.001 0.000 0.271 1183 A C -0.325 177.268 177.584 0.014 0.000 1.269 1183 A CA -0.648 51.399 52.037 0.016 0.000 0.828 1183 A CB 1.749 20.753 19.000 0.007 0.000 1.374 1183 A HN 1.037 nan 8.150 nan 0.000 0.454 1184 N N -2.013 116.697 118.700 0.017 0.000 3.501 1184 N HA 0.364 5.104 4.740 0.001 0.000 0.235 1184 N C -1.908 173.611 175.510 0.014 0.000 1.442 1184 N CA -0.245 52.815 53.050 0.016 0.000 0.872 1184 N CB 1.075 39.580 38.487 0.030 0.000 1.414 1184 N HN 0.562 nan 8.380 nan 0.000 0.485 1185 K N 0.142 120.550 120.400 0.013 0.000 3.350 1185 K HA 0.469 4.789 4.320 0.001 0.000 0.167 1185 K C -1.004 175.614 176.600 0.031 0.000 1.058 1185 K CA -0.615 55.674 56.287 0.004 0.000 0.783 1185 K CB 0.639 33.117 32.500 -0.037 0.000 0.872 1185 K HN 0.491 nan 8.250 nan 0.000 0.561 1186 G N 0.626 109.464 108.800 0.063 0.000 2.675 1186 G HA2 0.490 4.451 3.960 0.001 0.000 0.297 1186 G HA3 0.490 4.451 3.960 0.001 0.000 0.297 1186 G C -0.315 174.637 174.900 0.086 0.000 1.399 1186 G CA -0.891 44.244 45.100 0.058 0.000 0.981 1186 G HN 0.218 nan 8.290 nan 0.000 0.519 1187 V N 1.440 121.409 119.914 0.090 0.000 3.683 1187 V HA -0.216 3.904 4.120 0.001 0.000 0.493 1187 V C -0.706 175.484 176.094 0.160 0.000 0.682 1187 V CA 0.379 62.736 62.300 0.095 0.000 2.008 1187 V CB -1.443 30.410 31.823 0.050 0.000 2.427 1187 V HN 0.985 nan 8.190 nan 0.000 0.505 1188 F N 4.653 124.601 119.950 -0.003 0.000 2.553 1188 F HA 0.601 5.128 4.527 0.001 0.000 0.335 1188 F C 0.782 176.578 175.800 -0.008 0.000 1.148 1188 F CA -0.871 57.125 58.000 -0.007 0.000 0.963 1188 F CB 1.733 40.727 39.000 -0.009 0.000 1.217 1188 F HN 0.539 nan 8.300 nan 0.000 0.441 1189 D N 4.393 124.598 120.400 -0.324 0.000 2.403 1189 D HA 0.103 4.743 4.640 0.001 0.000 0.227 1189 D C 1.665 177.851 176.300 -0.189 0.000 0.995 1189 D CA 1.319 55.194 54.000 -0.208 0.000 0.928 1189 D CB 0.001 40.673 40.800 -0.213 0.000 0.887 1189 D HN 0.737 nan 8.370 nan 0.000 0.529 1190 A N 1.849 124.509 122.820 -0.267 0.000 5.324 1190 A HA -0.453 3.868 4.320 0.001 0.000 0.337 1190 A C 1.694 179.232 177.584 -0.076 0.000 1.730 1190 A CA 2.303 54.391 52.037 0.086 0.000 0.711 1190 A CB -1.693 17.449 19.000 0.237 0.000 1.434 1190 A HN 0.401 nan 8.150 nan 0.000 0.400 1191 D N 0.890 121.279 120.400 -0.020 0.000 2.799 1191 D HA -0.230 4.410 4.640 0.001 0.000 0.309 1191 D C 1.075 177.237 176.300 -0.230 0.000 1.223 1191 D CA 1.813 55.764 54.000 -0.082 0.000 1.133 1191 D CB -1.407 39.379 40.800 -0.024 0.000 1.548 1191 D HN 1.007 nan 8.370 nan 0.000 0.547 1192 L N 1.472 122.582 121.223 -0.188 0.000 2.737 1192 L HA -0.019 4.321 4.340 0.001 0.000 0.279 1192 L C 0.893 177.494 176.870 -0.449 0.000 1.200 1192 L CA 1.127 55.786 54.840 -0.301 0.000 0.952 1192 L CB -0.561 41.579 42.059 0.136 0.000 1.240 1192 L HN 0.554 nan 8.230 nan 0.000 0.486 1193 T N -1.461 112.536 114.554 -0.929 0.000 3.769 1193 T HA 0.259 4.609 4.350 0.001 0.000 0.317 1193 T C -0.047 174.438 174.700 -0.359 0.000 0.931 1193 T CA -0.600 61.202 62.100 -0.496 0.000 1.005 1193 T CB -0.334 68.298 68.868 -0.394 0.000 1.202 1193 T HN 0.167 nan 8.240 nan 0.000 0.501 1208 I N -0.282 120.312 120.570 0.040 0.000 3.228 1208 I HA 0.361 4.532 4.170 0.001 0.000 0.279 1208 I C 1.536 177.651 176.117 -0.004 0.000 1.221 1208 I CA 1.205 62.513 61.300 0.012 0.000 1.458 1208 I CB 0.580 38.596 38.000 0.026 0.000 1.105 1208 I HN 0.483 nan 8.210 nan 0.000 0.445 1209 A N 1.247 124.071 122.820 0.006 0.000 2.235 1209 A HA 0.085 4.405 4.320 0.001 0.000 0.208 1209 A C 1.548 179.132 177.584 0.000 0.000 1.172 1209 A CA 0.700 52.739 52.037 0.004 0.000 0.786 1209 A CB -0.634 18.371 19.000 0.008 0.000 0.804 1209 A HN 0.595 nan 8.150 nan 0.000 0.479 1210 N N -0.768 117.928 118.700 -0.006 0.000 2.332 1210 N HA 0.117 4.857 4.740 0.001 0.000 0.190 1210 N C 1.627 177.120 175.510 -0.029 0.000 1.117 1210 N CA 0.942 53.985 53.050 -0.011 0.000 0.883 1210 N CB 0.120 38.602 38.487 -0.009 0.000 1.089 1210 N HN 0.386 nan 8.380 nan 0.000 0.480 1211 A N 1.021 123.812 122.820 -0.049 0.000 2.016 1211 A HA 0.035 4.355 4.320 0.001 0.000 0.217 1211 A C 2.105 179.652 177.584 -0.060 0.000 1.162 1211 A CA 0.500 52.479 52.037 -0.097 0.000 0.662 1211 A CB -0.251 18.665 19.000 -0.139 0.000 0.812 1211 A HN 0.161 nan 8.150 nan 0.000 0.450 1212 L N -0.461 120.746 121.223 -0.027 0.000 2.156 1212 L HA -0.042 4.299 4.340 0.001 0.000 0.208 1212 L C 1.883 178.768 176.870 0.026 0.000 1.095 1212 L CA 1.478 56.319 54.840 0.003 0.000 0.770 1212 L CB -0.248 41.813 42.059 0.002 0.000 0.914 1212 L HN 0.270 nan 8.230 nan 0.000 0.439 1213 I N -0.140 120.440 120.570 0.018 0.000 2.233 1213 I HA -0.188 3.982 4.170 0.001 0.000 0.243 1213 I C 2.501 178.651 176.117 0.055 0.000 1.093 1213 I CA 1.731 63.050 61.300 0.031 0.000 1.380 1213 I CB -1.819 36.193 38.000 0.020 0.000 1.067 1213 I HN 0.429 nan 8.210 nan 0.000 0.413 1214 T N -1.038 113.543 114.554 0.046 0.000 2.849 1214 T HA -0.241 4.109 4.350 0.001 0.000 0.270 1214 T C 1.648 176.498 174.700 0.249 0.000 1.066 1214 T CA 1.639 63.797 62.100 0.097 0.000 1.130 1214 T CB -0.381 68.491 68.868 0.006 0.000 0.864 1214 T HN 0.474 nan 8.240 nan 0.000 0.481 1215 E N 1.108 121.442 120.200 0.224 0.000 2.060 1215 E HA -0.036 4.315 4.350 0.001 0.000 0.189 1215 E C 2.510 179.200 176.600 0.151 0.000 0.974 1215 E CA 0.222 56.810 56.400 0.313 0.000 0.808 1215 E CB -0.066 29.790 29.700 0.259 0.000 0.768 1215 E HN 0.433 nan 8.360 nan 0.000 0.453 1216 R N 0.346 120.905 120.500 0.098 0.000 2.139 1216 R HA -0.155 4.186 4.340 0.001 0.000 0.243 1216 R C 2.597 178.931 176.300 0.058 0.000 1.145 1216 R CA 2.008 58.147 56.100 0.064 0.000 0.976 1216 R CB -0.298 30.032 30.300 0.049 0.000 0.866 1216 R HN 0.315 nan 8.270 nan 0.000 0.449 1217 R N -0.263 120.279 120.500 0.069 0.000 2.140 1217 R HA 0.045 4.386 4.340 0.001 0.000 0.213 1217 R C 2.046 178.369 176.300 0.038 0.000 1.059 1217 R CA 0.671 56.802 56.100 0.053 0.000 1.000 1217 R CB -0.253 30.081 30.300 0.056 0.000 0.910 1217 R HN -0.036 nan 8.270 nan 0.000 0.455 1218 R N 1.465 121.997 120.500 0.053 0.000 2.081 1218 R HA -0.016 4.324 4.340 0.001 0.000 0.235 1218 R C 1.683 177.937 176.300 -0.076 0.000 1.131 1218 R CA 2.120 58.191 56.100 -0.049 0.000 0.960 1218 R CB -0.782 29.397 30.300 -0.201 0.000 0.856 1218 R HN 0.163 nan 8.270 nan 0.000 0.436 1219 T N 0.279 114.813 114.554 -0.033 0.000 3.072 1219 T HA -0.058 4.292 4.350 0.001 0.000 0.266 1219 T C 1.264 175.966 174.700 0.004 0.000 1.127 1219 T CA 1.289 63.378 62.100 -0.018 0.000 1.107 1219 T CB -0.111 68.767 68.868 0.017 0.000 0.910 1219 T HN 0.130 nan 8.240 nan 0.000 0.513 1220 K N 1.586 121.991 120.400 0.008 0.000 2.211 1220 K HA 0.347 4.667 4.320 0.001 0.000 0.201 1220 K C 2.072 178.668 176.600 -0.007 0.000 1.052 1220 K CA 0.921 57.217 56.287 0.015 0.000 0.973 1220 K CB -0.471 32.043 32.500 0.024 0.000 0.766 1220 K HN 0.149 nan 8.250 nan 0.000 0.466 1221 A N 1.142 123.949 122.820 -0.022 0.000 1.854 1221 A HA -0.052 4.268 4.320 0.001 0.000 0.214 1221 A C 2.291 179.844 177.584 -0.052 0.000 1.192 1221 A CA 1.664 53.680 52.037 -0.036 0.000 0.611 1221 A CB -0.676 18.299 19.000 -0.041 0.000 0.832 1221 A HN 0.480 nan 8.150 nan 0.000 0.442 1222 M N -0.492 119.069 119.600 -0.065 0.000 2.106 1222 M HA -0.201 4.279 4.480 0.001 0.000 0.259 1222 M C 1.998 178.253 176.300 -0.076 0.000 1.068 1222 M CA 2.421 57.678 55.300 -0.072 0.000 1.100 1222 M CB -0.249 32.301 32.600 -0.083 0.000 1.351 1222 M HN 0.542 nan 8.290 nan 0.000 0.404 1223 E N -0.173 119.988 120.200 -0.066 0.000 2.265 1223 E HA -0.245 4.106 4.350 0.001 0.000 0.196 1223 E C 0.788 177.326 176.600 -0.103 0.000 0.996 1223 E CA 1.624 57.966 56.400 -0.097 0.000 0.832 1223 E CB -0.097 29.588 29.700 -0.025 0.000 0.756 1223 E HN 0.660 nan 8.360 nan 0.000 0.491 1224 D N -1.046 119.312 120.400 -0.069 0.000 2.327 1224 D HA 0.124 4.765 4.640 0.001 0.000 0.205 1224 D C 1.647 177.897 176.300 -0.083 0.000 0.989 1224 D CA 0.773 54.733 54.000 -0.067 0.000 0.873 1224 D CB 0.227 41.000 40.800 -0.045 0.000 0.955 1224 D HN 0.217 nan 8.370 nan 0.000 0.515 1225 A N 0.138 122.910 122.820 -0.080 0.000 1.969 1225 A HA -0.065 4.255 4.320 0.001 0.000 0.218 1225 A C 2.009 179.559 177.584 -0.057 0.000 1.169 1225 A CA 0.766 52.750 52.037 -0.089 0.000 0.635 1225 A CB -0.526 18.442 19.000 -0.054 0.000 0.810 1225 A HN 0.259 nan 8.150 nan 0.000 0.445 1226 L N -1.347 119.839 121.223 -0.062 0.000 2.109 1226 L HA -0.067 4.274 4.340 0.001 0.000 0.207 1226 L C 2.708 179.524 176.870 -0.090 0.000 1.086 1226 L CA 1.525 56.324 54.840 -0.069 0.000 0.760 1226 L CB -0.507 41.443 42.059 -0.182 0.000 0.910 1226 L HN 0.449 nan 8.230 nan 0.000 0.437 1227 R N 0.714 121.143 120.500 -0.118 0.000 2.115 1227 R HA -0.068 4.273 4.340 0.001 0.000 0.226 1227 R C 2.324 178.586 176.300 -0.064 0.000 1.100 1227 R CA 1.122 57.163 56.100 -0.100 0.000 0.980 1227 R CB -0.088 30.161 30.300 -0.085 0.000 0.875 1227 R HN 0.285 nan 8.270 nan 0.000 0.445 1228 A N 0.207 122.977 122.820 -0.084 0.000 1.930 1228 A HA -0.145 4.176 4.320 0.001 0.000 0.217 1228 A C 1.751 179.275 177.584 -0.100 0.000 1.175 1228 A CA 1.176 53.147 52.037 -0.110 0.000 0.627 1228 A CB -0.629 18.268 19.000 -0.172 0.000 0.815 1228 A HN 0.378 nan 8.150 nan 0.000 0.443 1229 H N -1.287 117.741 119.070 -0.070 0.000 2.395 1229 H HA 0.073 4.629 4.556 0.001 0.000 0.299 1229 H C 1.882 177.173 175.328 -0.062 0.000 1.070 1229 H CA 1.389 57.396 56.048 -0.069 0.000 1.356 1229 H CB 0.014 29.727 29.762 -0.081 0.000 1.401 1229 H HN 0.624 nan 8.280 nan 0.000 0.524 1230 G N -0.323 108.512 108.800 0.057 0.000 2.184 1230 G HA2 -0.207 3.754 3.960 0.001 0.000 0.206 1230 G HA3 -0.207 3.754 3.960 0.001 0.000 0.206 1230 G C 1.286 176.178 174.900 -0.014 0.000 0.995 1230 G CA 0.367 45.474 45.100 0.011 0.000 0.651 1230 G HN 0.358 nan 8.290 nan 0.000 0.511 1231 L N 0.478 121.683 121.223 -0.030 0.000 2.265 1231 L HA 0.230 4.570 4.340 0.001 0.000 0.215 1231 L C 1.680 178.481 176.870 -0.115 0.000 1.117 1231 L CA 1.615 56.413 54.840 -0.069 0.000 0.782 1231 L CB -0.348 41.654 42.059 -0.095 0.000 0.914 1231 L HN 0.661 nan 8.230 nan 0.000 0.441 1232 I N -5.243 115.228 120.570 -0.164 0.000 3.174 1232 I HA 0.630 4.800 4.170 0.001 0.000 0.313 1232 I C -1.135 174.899 176.117 -0.139 0.000 1.155 1232 I CA -0.913 60.230 61.300 -0.262 0.000 0.977 1232 I CB 2.316 39.917 38.000 -0.664 0.000 1.248 1232 I HN -0.251 nan 8.210 nan 0.000 0.453 1233 D N 0.000 120.363 120.400 -0.062 0.000 6.856 1233 D HA 0.000 4.640 4.640 0.001 0.000 0.175 1233 D CA 0.000 54.050 54.000 0.084 0.000 0.868 1233 D CB 0.000 40.850 40.800 0.084 0.000 0.688 1233 D HN 0.000 nan 8.370 nan 0.000 0.683