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 1ya3_1_C DATA FIRST_RESID 737 DATA SEQUENCE SPVMVLENIE XXXVYAGYDS XXXDTAENLL STLNRLAGKQ MIQVVKWAKV DATA SEQUENCE LPGFKNLPLE DQITLIQYSW MCLLSFALSW RSYKHTNSQF LYFAPDLVFN DATA SEQUENCE EEKMHQSAMY ELCQGMHQIS LQFVRLQLTF EEYTIMKVLL LLSTIPKDGL DATA SEQUENCE KSQAAFEEMR TNYIKELRKM VTXXXXXXXX SWQRFYQLTK LLDSMHDLVS DATA SEQUENCE DLLEFCFYTF RESHALKVEF PAMLVEIISD QLPKVESGNA KPLYFH 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 737 S HA 0.000 nan 4.470 nan 0.000 0.327 737 S C 0.000 174.598 174.600 -0.003 0.000 1.055 737 S CA 0.000 58.200 58.200 0.000 0.000 1.107 737 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 738 P HA -0.071 nan 4.420 nan 0.000 0.216 738 P C 1.671 178.967 177.300 -0.006 0.000 1.157 738 P CA 1.969 65.038 63.100 -0.052 0.000 0.880 738 P CB -0.164 31.458 31.700 -0.129 0.000 0.791 739 V N -1.030 118.886 119.914 0.003 0.000 2.515 739 V HA -0.217 3.904 4.120 0.001 0.000 0.250 739 V C 2.146 178.283 176.094 0.071 0.000 1.058 739 V CA 1.754 64.077 62.300 0.038 0.000 1.064 739 V CB -0.907 30.936 31.823 0.033 0.000 0.675 739 V HN 0.029 nan 8.190 nan 0.000 0.461 740 M N 0.046 119.683 119.600 0.060 0.000 2.117 740 M HA -0.113 4.367 4.480 0.001 0.000 0.262 740 M C 2.156 178.510 176.300 0.091 0.000 1.065 740 M CA 2.734 58.080 55.300 0.077 0.000 1.114 740 M CB -0.180 32.452 32.600 0.053 0.000 1.361 740 M HN 0.404 nan 8.290 nan 0.000 0.408 741 V N 0.215 120.172 119.914 0.072 0.000 2.358 741 V HA -0.218 3.903 4.120 0.001 0.000 0.246 741 V C 2.033 178.195 176.094 0.114 0.000 1.047 741 V CA 1.771 64.118 62.300 0.078 0.000 1.035 741 V CB -0.853 31.000 31.823 0.050 0.000 0.658 741 V HN 0.599 nan 8.190 nan 0.000 0.452 742 L N 0.220 121.515 121.223 0.119 0.000 2.081 742 L HA -0.203 4.137 4.340 0.001 0.000 0.212 742 L C 2.871 179.872 176.870 0.220 0.000 1.080 742 L CA 2.490 57.428 54.840 0.164 0.000 0.754 742 L CB -0.739 41.401 42.059 0.135 0.000 0.893 742 L HN 0.458 nan 8.230 nan 0.000 0.433 743 E N -0.598 119.739 120.200 0.228 0.000 2.274 743 E HA -0.175 4.175 4.350 0.001 0.000 0.194 743 E C 1.771 178.549 176.600 0.296 0.000 0.996 743 E CA 0.540 57.162 56.400 0.370 0.000 0.840 743 E CB -0.089 29.829 29.700 0.363 0.000 0.772 743 E HN 0.407 nan 8.360 nan 0.000 0.491 744 N N 1.901 120.725 118.700 0.207 0.000 2.173 744 N HA -0.092 4.648 4.740 0.001 0.000 0.184 744 N C 1.867 177.490 175.510 0.187 0.000 1.025 744 N CA 0.853 54.002 53.050 0.165 0.000 0.852 744 N CB 0.110 38.668 38.487 0.119 0.000 0.998 744 N HN 0.296 nan 8.380 nan 0.000 0.427 745 I N -0.947 119.749 120.570 0.210 0.000 3.444 745 I HA 0.106 4.276 4.170 0.001 0.000 0.287 745 I C 0.609 176.954 176.117 0.380 0.000 1.302 745 I CA -0.111 61.338 61.300 0.248 0.000 1.368 745 I CB -0.307 37.809 38.000 0.194 0.000 1.048 745 I HN -0.080 nan 8.210 nan 0.000 0.487 751 Y N 1.898 122.242 120.300 0.074 0.000 2.326 751 Y HA 0.580 5.131 4.550 0.001 0.000 0.333 751 Y C 1.378 177.315 175.900 0.061 0.000 1.240 751 Y CA 0.635 58.771 58.100 0.060 0.000 1.365 751 Y CB 1.474 39.965 38.460 0.051 0.000 1.289 751 Y HN 0.737 nan 8.280 nan 0.000 0.548 752 A N 1.540 124.470 122.820 0.183 0.000 1.911 752 A HA 0.365 4.686 4.320 0.001 0.000 0.212 752 A C 1.407 179.078 177.584 0.145 0.000 1.189 752 A CA 0.944 53.058 52.037 0.129 0.000 0.639 752 A CB -0.746 18.296 19.000 0.068 0.000 0.839 752 A HN 1.448 nan 8.150 nan 0.000 0.449 753 G N -2.244 106.668 108.800 0.186 0.000 2.337 753 G HA2 -0.141 3.820 3.960 0.001 0.000 0.134 753 G HA3 -0.141 3.820 3.960 0.001 0.000 0.134 753 G C -0.297 174.676 174.900 0.122 0.000 1.052 753 G CA -0.113 45.065 45.100 0.129 0.000 0.737 753 G HN 0.634 nan 8.290 nan 0.000 0.485 754 Y N 1.529 121.863 120.300 0.056 0.000 2.377 754 Y HA 0.510 5.061 4.550 0.001 0.000 0.330 754 Y C 0.026 175.942 175.900 0.028 0.000 1.108 754 Y CA -0.303 57.819 58.100 0.035 0.000 1.308 754 Y CB 1.313 39.794 38.460 0.034 0.000 1.216 754 Y HN 0.139 nan 8.280 nan 0.000 0.518 755 D N 4.589 124.636 120.400 -0.588 0.000 2.460 755 D HA 0.207 4.847 4.640 0.001 0.000 0.268 755 D C -0.474 175.548 176.300 -0.463 0.000 1.153 755 D CA -0.032 53.744 54.000 -0.374 0.000 0.929 755 D CB 0.496 41.153 40.800 -0.238 0.000 1.015 755 D HN 0.569 nan 8.370 nan 0.000 0.502 761 T N -1.738 112.829 114.554 0.022 0.000 2.754 761 T HA 0.696 5.046 4.350 0.001 0.000 0.296 761 T C 1.308 176.027 174.700 0.032 0.000 1.205 761 T CA -0.084 62.029 62.100 0.021 0.000 1.009 761 T CB 1.271 70.149 68.868 0.017 0.000 1.368 761 T HN 0.025 nan 8.240 nan 0.000 0.509 762 A N 0.656 123.498 122.820 0.038 0.000 1.902 762 A HA -0.059 4.261 4.320 0.001 0.000 0.217 762 A C 2.120 179.739 177.584 0.059 0.000 1.181 762 A CA 1.603 53.675 52.037 0.057 0.000 0.623 762 A CB -0.947 18.099 19.000 0.076 0.000 0.818 762 A HN 0.893 nan 8.150 nan 0.000 0.443 763 E N -0.003 120.224 120.200 0.044 0.000 2.110 763 E HA -0.199 4.151 4.350 0.001 0.000 0.193 763 E C 1.863 178.472 176.600 0.016 0.000 0.988 763 E CA 1.491 57.909 56.400 0.030 0.000 0.804 763 E CB -1.057 28.656 29.700 0.022 0.000 0.745 763 E HN 0.738 nan 8.360 nan 0.000 0.458 764 N N 1.973 120.684 118.700 0.018 0.000 2.270 764 N HA 0.007 4.748 4.740 0.001 0.000 0.181 764 N C 2.204 177.731 175.510 0.030 0.000 1.016 764 N CA 0.995 54.052 53.050 0.011 0.000 0.870 764 N CB -0.599 37.889 38.487 0.002 0.000 0.979 764 N HN 0.053 nan 8.380 nan 0.000 0.431 765 L N -0.109 121.148 121.223 0.057 0.000 2.056 765 L HA 0.018 4.359 4.340 0.001 0.000 0.207 765 L C 2.522 179.416 176.870 0.040 0.000 1.078 765 L CA 0.796 55.693 54.840 0.094 0.000 0.749 765 L CB -0.298 41.837 42.059 0.128 0.000 0.901 765 L HN 0.361 nan 8.230 nan 0.000 0.433 766 L N -1.142 120.098 121.223 0.029 0.000 2.083 766 L HA -0.188 4.153 4.340 0.001 0.000 0.209 766 L C 2.649 179.468 176.870 -0.085 0.000 1.083 766 L CA 0.969 55.804 54.840 -0.009 0.000 0.752 766 L CB -0.444 41.637 42.059 0.036 0.000 0.899 766 L HN 0.183 nan 8.230 nan 0.000 0.433 767 S N -1.048 114.612 115.700 -0.067 0.000 2.402 767 S HA -0.146 4.325 4.470 0.001 0.000 0.229 767 S C 2.002 176.569 174.600 -0.056 0.000 1.021 767 S CA 1.618 59.767 58.200 -0.086 0.000 0.974 767 S CB -0.152 63.022 63.200 -0.044 0.000 0.800 767 S HN 0.431 nan 8.310 nan 0.000 0.484 768 T N 2.627 117.164 114.554 -0.028 0.000 2.812 768 T HA 0.135 4.486 4.350 0.001 0.000 0.264 768 T C 1.737 176.415 174.700 -0.036 0.000 1.042 768 T CA 0.731 62.827 62.100 -0.007 0.000 1.140 768 T CB -0.312 68.581 68.868 0.041 0.000 0.870 768 T HN 0.245 nan 8.240 nan 0.000 0.445 769 L N 1.084 122.248 121.223 -0.098 0.000 2.083 769 L HA -0.121 4.220 4.340 0.001 0.000 0.209 769 L C 2.323 179.175 176.870 -0.029 0.000 1.083 769 L CA 1.329 56.081 54.840 -0.146 0.000 0.752 769 L CB -0.702 41.192 42.059 -0.276 0.000 0.899 769 L HN 0.365 nan 8.230 nan 0.000 0.433 770 N N -0.766 117.905 118.700 -0.049 0.000 2.106 770 N HA -0.146 4.594 4.740 0.001 0.000 0.188 770 N C 1.920 177.461 175.510 0.052 0.000 1.029 770 N CA 0.572 53.612 53.050 -0.017 0.000 0.848 770 N CB 0.043 38.395 38.487 -0.226 0.000 1.007 770 N HN 0.151 nan 8.380 nan 0.000 0.423 771 R N 1.166 121.684 120.500 0.029 0.000 2.073 771 R HA -0.060 4.280 4.340 0.001 0.000 0.234 771 R C 2.186 178.533 176.300 0.078 0.000 1.134 771 R CA 0.700 56.835 56.100 0.057 0.000 0.952 771 R CB -1.369 28.957 30.300 0.044 0.000 0.850 771 R HN 0.262 nan 8.270 nan 0.000 0.433 772 L N 0.808 122.072 121.223 0.070 0.000 2.079 772 L HA -0.091 4.249 4.340 0.001 0.000 0.210 772 L C 2.038 178.983 176.870 0.125 0.000 1.081 772 L CA 2.210 57.105 54.840 0.091 0.000 0.752 772 L CB -0.898 41.201 42.059 0.067 0.000 0.896 772 L HN 0.186 nan 8.230 nan 0.000 0.433 773 A N -0.261 122.645 122.820 0.143 0.000 1.908 773 A HA -0.130 4.190 4.320 0.001 0.000 0.218 773 A C 2.360 180.059 177.584 0.193 0.000 1.181 773 A CA 1.773 53.940 52.037 0.215 0.000 0.627 773 A CB -1.681 17.494 19.000 0.291 0.000 0.818 773 A HN 0.560 nan 8.150 nan 0.000 0.445 774 G N -0.941 107.943 108.800 0.141 0.000 2.422 774 G HA2 -0.150 3.811 3.960 0.001 0.000 0.218 774 G HA3 -0.150 3.811 3.960 0.001 0.000 0.218 774 G C 1.568 176.535 174.900 0.110 0.000 1.140 774 G CA 1.109 46.274 45.100 0.108 0.000 0.775 774 G HN 0.373 nan 8.290 nan 0.000 0.545 775 K N 0.447 120.917 120.400 0.115 0.000 2.155 775 K HA 0.059 4.380 4.320 0.001 0.000 0.203 775 K C 2.576 179.252 176.600 0.127 0.000 1.052 775 K CA 0.710 57.066 56.287 0.115 0.000 0.948 775 K CB -0.325 32.244 32.500 0.116 0.000 0.728 775 K HN 0.404 nan 8.250 nan 0.000 0.448 776 Q N -0.754 119.130 119.800 0.140 0.000 2.311 776 Q HA 0.063 4.403 4.340 0.001 0.000 0.203 776 Q C 1.605 177.697 176.000 0.154 0.000 0.954 776 Q CA 0.609 56.499 55.803 0.144 0.000 0.885 776 Q CB 0.083 28.912 28.738 0.152 0.000 0.963 776 Q HN 0.142 nan 8.270 nan 0.000 0.471 777 M N -0.090 119.608 119.600 0.164 0.000 2.394 777 M HA -0.050 4.430 4.480 0.001 0.000 0.264 777 M C 1.813 178.203 176.300 0.149 0.000 1.073 777 M CA 1.147 56.548 55.300 0.168 0.000 1.111 777 M CB -0.317 32.371 32.600 0.146 0.000 1.401 777 M HN 0.254 nan 8.290 nan 0.000 0.448 778 I N -0.435 120.215 120.570 0.132 0.000 2.333 778 I HA -0.254 3.917 4.170 0.001 0.000 0.246 778 I C 2.319 178.524 176.117 0.147 0.000 1.106 778 I CA 0.716 62.091 61.300 0.125 0.000 1.411 778 I CB -0.451 37.614 38.000 0.108 0.000 1.082 778 I HN 0.207 nan 8.210 nan 0.000 0.420 779 Q N 0.662 120.552 119.800 0.150 0.000 2.084 779 Q HA -0.100 4.240 4.340 0.001 0.000 0.202 779 Q C 2.550 178.680 176.000 0.216 0.000 0.978 779 Q CA 1.268 57.170 55.803 0.165 0.000 0.844 779 Q CB -0.878 27.942 28.738 0.137 0.000 0.898 779 Q HN 0.372 nan 8.270 nan 0.000 0.426 780 V N 0.498 120.534 119.914 0.204 0.000 2.261 780 V HA -0.190 3.930 4.120 0.001 0.000 0.246 780 V C 2.342 178.649 176.094 0.356 0.000 1.047 780 V CA 1.716 64.184 62.300 0.281 0.000 1.015 780 V CB -0.789 31.167 31.823 0.222 0.000 0.642 780 V HN 0.217 nan 8.190 nan 0.000 0.446 781 V N -0.682 119.381 119.914 0.249 0.000 2.594 781 V HA -0.256 3.864 4.120 0.001 0.000 0.253 781 V C 2.404 178.618 176.094 0.199 0.000 1.069 781 V CA 2.279 64.709 62.300 0.216 0.000 1.082 781 V CB -0.343 31.577 31.823 0.162 0.000 0.680 781 V HN 0.528 nan 8.190 nan 0.000 0.469 782 K N -1.162 119.363 120.400 0.208 0.000 2.116 782 K HA -0.136 4.184 4.320 0.001 0.000 0.203 782 K C 1.677 178.408 176.600 0.219 0.000 1.052 782 K CA 1.674 58.070 56.287 0.182 0.000 0.952 782 K CB -0.376 32.225 32.500 0.168 0.000 0.729 782 K HN 0.746 nan 8.250 nan 0.000 0.446 783 W N 0.844 122.188 121.300 0.074 0.000 2.381 783 W HA -0.097 4.564 4.660 0.001 0.000 0.301 783 W C 1.712 178.263 176.519 0.054 0.000 1.205 783 W CA 1.657 59.037 57.345 0.057 0.000 1.285 783 W CB -0.315 29.168 29.460 0.037 0.000 1.133 783 W HN 0.010 nan 8.180 nan 0.000 0.521 784 A N 1.087 123.862 122.820 -0.076 0.000 2.067 784 A HA -0.111 4.210 4.320 0.001 0.000 0.217 784 A C 1.929 179.517 177.584 0.006 0.000 1.156 784 A CA 1.542 53.391 52.037 -0.313 0.000 0.683 784 A CB -0.752 18.188 19.000 -0.100 0.000 0.808 784 A HN 0.531 nan 8.150 nan 0.000 0.455 785 K N 0.048 120.478 120.400 0.050 0.000 2.365 785 K HA 0.006 4.327 4.320 0.001 0.000 0.199 785 K C 0.976 177.583 176.600 0.012 0.000 1.045 785 K CA 1.422 57.742 56.287 0.055 0.000 0.962 785 K CB -0.382 32.155 32.500 0.061 0.000 0.759 785 K HN 0.426 nan 8.250 nan 0.000 0.469 786 V N -1.365 118.531 119.914 -0.029 0.000 3.483 786 V HA 0.222 4.342 4.120 0.001 0.000 0.301 786 V C 0.300 176.347 176.094 -0.079 0.000 1.389 786 V CA -0.708 61.574 62.300 -0.031 0.000 1.101 786 V CB -0.320 31.503 31.823 0.001 0.000 0.971 786 V HN 0.070 nan 8.190 nan 0.000 0.434 787 L N 3.449 124.579 121.223 -0.154 0.000 2.500 787 L HA 0.453 4.794 4.340 0.001 0.000 0.272 787 L C -2.296 174.570 176.870 -0.007 0.000 1.149 787 L CA -2.115 52.603 54.840 -0.203 0.000 0.897 787 L CB 0.314 42.150 42.059 -0.372 0.000 1.178 787 L HN 0.139 nan 8.230 nan 0.000 0.473 788 P HA 0.211 nan 4.420 nan 0.000 0.264 788 P C 0.697 178.093 177.300 0.160 0.000 1.193 788 P CA 1.043 64.190 63.100 0.078 0.000 0.763 788 P CB 0.696 32.432 31.700 0.059 0.000 0.810 789 G N 3.372 112.232 108.800 0.101 0.000 4.526 789 G HA2 -0.416 3.544 3.960 0.001 0.000 0.217 789 G HA3 -0.416 3.544 3.960 0.001 0.000 0.217 789 G C 1.036 175.999 174.900 0.105 0.000 1.428 789 G CA 0.383 45.553 45.100 0.117 0.000 0.928 789 G HN 0.485 nan 8.290 nan 0.000 0.639 790 F N 2.581 122.519 119.950 -0.020 0.000 2.250 790 F HA 0.110 4.637 4.527 0.001 0.000 0.301 790 F C 2.414 178.174 175.800 -0.066 0.000 1.077 790 F CA 2.356 60.316 58.000 -0.067 0.000 1.348 790 F CB -0.061 38.844 39.000 -0.160 0.000 1.040 790 F HN 0.247 nan 8.300 nan 0.000 0.509 791 K N 1.061 121.466 120.400 0.009 0.000 2.442 791 K HA -0.150 4.171 4.320 0.001 0.000 0.199 791 K C 0.479 177.008 176.600 -0.119 0.000 1.044 791 K CA 1.576 57.829 56.287 -0.057 0.000 0.941 791 K CB -0.805 31.691 32.500 -0.007 0.000 0.759 791 K HN 0.509 nan 8.250 nan 0.000 0.472 792 N N -0.991 117.632 118.700 -0.128 0.000 2.170 792 N HA 0.180 4.921 4.740 0.001 0.000 0.222 792 N C -0.779 174.648 175.510 -0.137 0.000 1.218 792 N CA -0.296 52.687 53.050 -0.111 0.000 0.889 792 N CB 0.740 39.192 38.487 -0.057 0.000 1.083 792 N HN -0.041 nan 8.380 nan 0.000 0.520 793 L N 2.502 123.589 121.223 -0.227 0.000 2.439 793 L HA 0.288 4.628 4.340 0.001 0.000 0.269 793 L C -1.781 174.969 176.870 -0.199 0.000 1.179 793 L CA -1.644 53.076 54.840 -0.201 0.000 0.828 793 L CB 0.337 42.229 42.059 -0.278 0.000 1.106 793 L HN -0.083 nan 8.230 nan 0.000 0.467 794 P HA -0.145 nan 4.420 nan 0.000 0.264 794 P C 0.765 177.981 177.300 -0.139 0.000 1.179 794 P CA -0.148 62.886 63.100 -0.110 0.000 0.763 794 P CB 0.775 32.428 31.700 -0.079 0.000 0.806 795 L N 2.565 123.720 121.223 -0.114 0.000 2.089 795 L HA -0.225 4.116 4.340 0.001 0.000 0.213 795 L C 2.022 178.840 176.870 -0.087 0.000 1.079 795 L CA 2.302 57.078 54.840 -0.105 0.000 0.758 795 L CB -1.296 40.725 42.059 -0.064 0.000 0.891 795 L HN 0.332 nan 8.230 nan 0.000 0.433 796 E N 0.081 120.238 120.200 -0.072 0.000 2.033 796 E HA -0.222 4.128 4.350 0.001 0.000 0.199 796 E C 1.875 178.430 176.600 -0.074 0.000 1.011 796 E CA 1.645 58.010 56.400 -0.058 0.000 0.815 796 E CB -0.373 29.295 29.700 -0.054 0.000 0.755 796 E HN 0.461 nan 8.360 nan 0.000 0.451 797 D N 0.421 120.759 120.400 -0.104 0.000 2.149 797 D HA -0.163 4.477 4.640 0.001 0.000 0.198 797 D C 1.974 178.218 176.300 -0.093 0.000 0.990 797 D CA 1.013 54.941 54.000 -0.121 0.000 0.839 797 D CB -0.279 40.447 40.800 -0.123 0.000 0.948 797 D HN 0.336 nan 8.370 nan 0.000 0.460 798 Q N -0.119 119.576 119.800 -0.175 0.000 2.061 798 Q HA -0.150 4.191 4.340 0.001 0.000 0.204 798 Q C 2.287 178.389 176.000 0.170 0.000 0.984 798 Q CA 0.897 56.591 55.803 -0.182 0.000 0.846 798 Q CB -0.103 28.388 28.738 -0.413 0.000 0.902 798 Q HN 0.247 nan 8.270 nan 0.000 0.421 799 I N 0.399 121.011 120.570 0.069 0.000 2.315 799 I HA -0.216 3.955 4.170 0.001 0.000 0.248 799 I C 2.253 178.433 176.117 0.105 0.000 1.117 799 I CA 1.423 62.785 61.300 0.104 0.000 1.404 799 I CB -0.401 37.634 38.000 0.058 0.000 1.071 799 I HN 0.149 nan 8.210 nan 0.000 0.419 800 T N 0.468 115.037 114.554 0.026 0.000 2.759 800 T HA -0.137 4.213 4.350 0.001 0.000 0.269 800 T C 1.991 176.631 174.700 -0.100 0.000 1.042 800 T CA 1.248 63.308 62.100 -0.066 0.000 1.140 800 T CB -0.240 68.478 68.868 -0.250 0.000 0.864 800 T HN 0.222 nan 8.240 nan 0.000 0.455 801 L N 0.140 121.361 121.223 -0.003 0.000 2.056 801 L HA -0.007 4.333 4.340 0.001 0.000 0.207 801 L C 2.407 179.384 176.870 0.178 0.000 1.078 801 L CA 1.224 56.112 54.840 0.079 0.000 0.749 801 L CB -0.468 41.748 42.059 0.262 0.000 0.901 801 L HN 0.300 nan 8.230 nan 0.000 0.433 802 I N -0.635 120.070 120.570 0.225 0.000 2.226 802 I HA -0.316 3.855 4.170 0.001 0.000 0.245 802 I C 2.592 178.886 176.117 0.294 0.000 1.100 802 I CA 1.299 62.739 61.300 0.232 0.000 1.374 802 I CB -0.302 37.838 38.000 0.233 0.000 1.057 802 I HN 0.348 nan 8.210 nan 0.000 0.413 803 Q N -0.188 119.787 119.800 0.292 0.000 2.046 803 Q HA -0.210 4.131 4.340 0.001 0.000 0.200 803 Q C 2.243 178.527 176.000 0.474 0.000 0.975 803 Q CA 1.672 57.668 55.803 0.322 0.000 0.836 803 Q CB -0.185 28.712 28.738 0.266 0.000 0.896 803 Q HN 0.450 nan 8.270 nan 0.000 0.428 804 Y N 0.159 120.572 120.300 0.187 0.000 2.333 804 Y HA -0.154 4.397 4.550 0.001 0.000 0.290 804 Y C 2.445 178.447 175.900 0.169 0.000 1.144 804 Y CA 1.340 59.539 58.100 0.166 0.000 1.228 804 Y CB -0.121 38.390 38.460 0.084 0.000 0.985 804 Y HN 0.168 nan 8.280 nan 0.000 0.542 805 S N -0.876 115.018 115.700 0.324 0.000 2.559 805 S HA -0.040 4.431 4.470 0.001 0.000 0.226 805 S C 1.711 176.376 174.600 0.107 0.000 1.000 805 S CA -0.248 58.049 58.200 0.162 0.000 0.948 805 S CB -1.025 62.238 63.200 0.104 0.000 0.870 805 S HN 0.617 nan 8.310 nan 0.000 0.497 806 W N 1.968 123.323 121.300 0.091 0.000 2.290 806 W HA -0.312 4.348 4.660 0.001 0.000 0.318 806 W C 1.522 178.078 176.519 0.062 0.000 1.248 806 W CA 1.542 58.934 57.345 0.078 0.000 1.263 806 W CB -1.231 28.281 29.460 0.086 0.000 1.147 806 W HN 0.431 nan 8.180 nan 0.000 0.494 807 M N 1.462 120.348 119.600 -1.191 0.000 2.117 807 M HA -0.128 4.353 4.480 0.001 0.000 0.262 807 M C 2.362 178.396 176.300 -0.443 0.000 1.065 807 M CA 2.577 57.205 55.300 -1.119 0.000 1.114 807 M CB -0.991 30.966 32.600 -1.073 0.000 1.361 807 M HN 0.097 nan 8.290 nan 0.000 0.408 808 C N -0.323 118.811 119.300 -0.276 0.000 2.436 808 C HA -0.146 4.315 4.460 0.001 0.000 0.277 808 C C 2.584 177.519 174.990 -0.091 0.000 1.241 808 C CA 1.038 59.957 59.018 -0.165 0.000 1.721 808 C CB -1.319 26.322 27.740 -0.164 0.000 2.043 808 C HN 0.613 nan 8.230 nan 0.000 0.472 809 L N 0.452 121.630 121.223 -0.076 0.000 1.989 809 L HA -0.188 4.153 4.340 0.001 0.000 0.211 809 L C 2.526 179.407 176.870 0.018 0.000 1.071 809 L CA 1.549 56.369 54.840 -0.033 0.000 0.749 809 L CB -0.749 41.293 42.059 -0.028 0.000 0.890 809 L HN 0.385 nan 8.230 nan 0.000 0.431 810 L N -1.205 120.020 121.223 0.004 0.000 2.141 810 L HA -0.161 4.180 4.340 0.001 0.000 0.209 810 L C 2.809 179.686 176.870 0.011 0.000 1.094 810 L CA 1.116 55.976 54.840 0.034 0.000 0.763 810 L CB -0.656 41.446 42.059 0.072 0.000 0.908 810 L HN 0.276 nan 8.230 nan 0.000 0.437 811 S N 0.211 115.896 115.700 -0.024 0.000 2.338 811 S HA -0.185 4.286 4.470 0.001 0.000 0.218 811 S C 1.996 176.623 174.600 0.045 0.000 1.032 811 S CA 0.926 59.108 58.200 -0.031 0.000 0.999 811 S CB -0.350 62.813 63.200 -0.062 0.000 0.905 811 S HN 0.348 nan 8.310 nan 0.000 0.439 812 F N 2.484 122.407 119.950 -0.045 0.000 2.120 812 F HA -0.052 4.475 4.527 0.001 0.000 0.300 812 F C 2.351 178.277 175.800 0.210 0.000 1.095 812 F CA 1.249 59.287 58.000 0.062 0.000 1.249 812 F CB -0.872 38.146 39.000 0.031 0.000 0.995 812 F HN 0.299 nan 8.300 nan 0.000 0.480 813 A N 0.053 123.007 122.820 0.224 0.000 1.969 813 A HA -0.113 4.208 4.320 0.001 0.000 0.218 813 A C 2.332 179.960 177.584 0.073 0.000 1.169 813 A CA 1.331 53.491 52.037 0.206 0.000 0.635 813 A CB -1.062 18.025 19.000 0.146 0.000 0.810 813 A HN 0.523 nan 8.150 nan 0.000 0.445 814 L N -0.249 120.955 121.223 -0.032 0.000 2.046 814 L HA -0.163 4.178 4.340 0.001 0.000 0.208 814 L C 2.388 179.146 176.870 -0.186 0.000 1.077 814 L CA 2.092 56.824 54.840 -0.179 0.000 0.747 814 L CB -0.306 41.553 42.059 -0.335 0.000 0.896 814 L HN 0.376 nan 8.230 nan 0.000 0.432 815 S N -0.759 114.832 115.700 -0.182 0.000 2.387 815 S HA -0.204 4.266 4.470 0.001 0.000 0.226 815 S C 1.450 176.011 174.600 -0.065 0.000 1.026 815 S CA 1.159 59.200 58.200 -0.266 0.000 0.972 815 S CB -0.393 62.449 63.200 -0.596 0.000 0.814 815 S HN 0.645 nan 8.310 nan 0.000 0.477 816 W N 2.853 124.064 121.300 -0.148 0.000 2.354 816 W HA -0.113 4.548 4.660 0.001 0.000 0.315 816 W C 2.118 178.463 176.519 -0.290 0.000 1.206 816 W CA 1.102 58.331 57.345 -0.194 0.000 1.290 816 W CB -0.275 28.676 29.460 -0.847 0.000 1.152 816 W HN 0.239 nan 8.180 nan 0.000 0.489 817 R N 0.254 120.592 120.500 -0.268 0.000 2.091 817 R HA -0.149 4.191 4.340 0.001 0.000 0.238 817 R C 2.377 178.357 176.300 -0.533 0.000 1.136 817 R CA 2.091 57.867 56.100 -0.540 0.000 0.959 817 R CB -0.724 29.463 30.300 -0.188 0.000 0.856 817 R HN 0.105 nan 8.270 nan 0.000 0.437 818 S N 0.382 115.951 115.700 -0.218 0.000 2.368 818 S HA -0.182 4.289 4.470 0.001 0.000 0.224 818 S C 1.590 176.122 174.600 -0.115 0.000 1.029 818 S CA 1.216 59.365 58.200 -0.085 0.000 0.988 818 S CB -0.481 62.694 63.200 -0.042 0.000 0.838 818 S HN 0.391 nan 8.310 nan 0.000 0.462 819 Y N 3.105 123.220 120.300 -0.307 0.000 2.049 819 Y HA -0.193 4.358 4.550 0.001 0.000 0.277 819 Y C 2.560 178.205 175.900 -0.424 0.000 1.143 819 Y CA 1.956 59.872 58.100 -0.307 0.000 1.115 819 Y CB -1.156 37.164 38.460 -0.232 0.000 0.975 819 Y HN 0.195 nan 8.280 nan 0.000 0.487 820 K N -0.272 119.511 120.400 -1.029 0.000 2.288 820 K HA -0.069 4.252 4.320 0.001 0.000 0.201 820 K C 1.838 178.068 176.600 -0.617 0.000 1.048 820 K CA 1.834 57.464 56.287 -1.095 0.000 0.956 820 K CB -1.351 30.348 32.500 -1.336 0.000 0.746 820 K HN 0.876 nan 8.250 nan 0.000 0.461 821 H N -1.226 117.542 119.070 -0.504 0.000 2.639 821 H HA 0.060 4.617 4.556 0.001 0.000 0.267 821 H C 1.419 176.640 175.328 -0.178 0.000 0.958 821 H CA 0.973 56.777 56.048 -0.407 0.000 1.221 821 H CB 1.173 30.480 29.762 -0.759 0.000 1.446 821 H HN 0.553 nan 8.280 nan 0.000 0.512 822 T N -2.826 111.717 114.554 -0.018 0.000 3.332 822 T HA 0.094 4.445 4.350 0.001 0.000 0.304 822 T C 0.238 174.891 174.700 -0.078 0.000 0.971 822 T CA -0.464 61.657 62.100 0.034 0.000 0.954 822 T CB 0.050 69.032 68.868 0.189 0.000 1.175 822 T HN 0.203 nan 8.240 nan 0.000 0.519 823 N N 0.975 119.620 118.700 -0.091 0.000 2.828 823 N HA -0.192 4.548 4.740 0.001 0.000 0.248 823 N C 0.352 175.852 175.510 -0.017 0.000 1.044 823 N CA 1.205 54.219 53.050 -0.060 0.000 0.851 823 N CB -1.895 36.544 38.487 -0.079 0.000 1.136 823 N HN 0.591 nan 8.380 nan 0.000 0.572 824 S N -1.579 114.114 115.700 -0.011 0.000 3.576 824 S HA -0.212 4.259 4.470 0.001 0.000 0.294 824 S C 0.991 175.609 174.600 0.030 0.000 1.224 824 S CA 1.155 59.373 58.200 0.029 0.000 0.866 824 S CB -0.952 62.263 63.200 0.026 0.000 1.017 824 S HN 0.618 nan 8.310 nan 0.000 0.597 825 Q N -1.431 118.256 119.800 -0.188 0.000 2.376 825 Q HA 0.250 4.591 4.340 0.001 0.000 0.206 825 Q C -0.054 175.561 176.000 -0.643 0.000 0.921 825 Q CA 0.782 56.319 55.803 -0.444 0.000 0.911 825 Q CB 0.376 28.666 28.738 -0.746 0.000 1.032 825 Q HN 0.593 nan 8.270 nan 0.000 0.510 826 F N -0.957 118.945 119.950 -0.081 0.000 2.691 826 F HA 0.431 4.959 4.527 0.001 0.000 0.334 826 F C -0.555 175.199 175.800 -0.075 0.000 1.107 826 F CA -1.159 56.782 58.000 -0.098 0.000 0.991 826 F CB 0.880 39.880 39.000 0.000 0.000 1.400 826 F HN -0.292 nan 8.300 nan 0.000 0.503 827 L N 1.552 122.894 121.223 0.199 0.000 2.295 827 L HA 0.281 4.622 4.340 0.001 0.000 0.281 827 L C -1.312 175.556 176.870 -0.002 0.000 1.018 827 L CA -0.651 54.196 54.840 0.010 0.000 0.841 827 L CB 0.766 42.820 42.059 -0.008 0.000 1.218 827 L HN 0.543 nan 8.230 nan 0.000 0.424 828 Y N 3.692 123.895 120.300 -0.162 0.000 2.636 828 Y HA 0.144 4.694 4.550 0.001 0.000 0.334 828 Y C 0.720 176.505 175.900 -0.191 0.000 1.286 828 Y CA -0.161 57.879 58.100 -0.101 0.000 1.688 828 Y CB -0.051 38.403 38.460 -0.009 0.000 1.662 828 Y HN 0.494 nan 8.280 nan 0.000 0.465 829 F N 2.162 121.991 119.950 -0.201 0.000 2.146 829 F HA 0.053 4.581 4.527 0.001 0.000 0.298 829 F C 1.456 177.163 175.800 -0.155 0.000 1.096 829 F CA 1.272 59.149 58.000 -0.205 0.000 1.275 829 F CB -0.084 38.678 39.000 -0.396 0.000 1.008 829 F HN 0.412 nan 8.300 nan 0.000 0.480 830 A N -1.776 120.950 122.820 -0.157 0.000 2.609 830 A HA 0.503 4.824 4.320 0.001 0.000 0.291 830 A C -2.115 175.108 177.584 -0.602 0.000 1.096 830 A CA -1.107 50.786 52.037 -0.240 0.000 0.684 830 A CB 0.397 19.305 19.000 -0.154 0.000 1.282 830 A HN -0.146 nan 8.150 nan 0.000 0.412 831 P HA -0.136 nan 4.420 nan 0.000 0.217 831 P C 0.344 177.385 177.300 -0.431 0.000 1.148 831 P CA 1.878 64.667 63.100 -0.519 0.000 0.828 831 P CB 0.100 31.450 31.700 -0.583 0.000 0.783 832 D N -1.502 118.689 120.400 -0.347 0.000 2.388 832 D HA 0.125 4.766 4.640 0.001 0.000 0.221 832 D C 0.087 176.263 176.300 -0.207 0.000 1.133 832 D CA -0.210 53.729 54.000 -0.101 0.000 0.831 832 D CB -0.294 40.638 40.800 0.219 0.000 0.962 832 D HN 0.093 nan 8.370 nan 0.000 0.502 833 L N 0.447 121.473 121.223 -0.328 0.000 2.409 833 L HA 0.236 4.577 4.340 0.001 0.000 0.262 833 L C -1.815 174.891 176.870 -0.274 0.000 1.346 833 L CA -0.538 54.103 54.840 -0.333 0.000 0.848 833 L CB 1.278 43.187 42.059 -0.249 0.000 1.006 833 L HN -0.184 nan 8.230 nan 0.000 0.505 834 V N 2.875 122.630 119.914 -0.265 0.000 2.407 834 V HA 0.442 4.563 4.120 0.001 0.000 0.278 834 V C 0.125 176.260 176.094 0.068 0.000 1.037 834 V CA -0.393 61.804 62.300 -0.172 0.000 0.900 834 V CB 1.115 32.783 31.823 -0.258 0.000 0.983 834 V HN 0.334 nan 8.190 nan 0.000 0.459 835 F N 3.921 123.844 119.950 -0.044 0.000 2.438 835 F HA 0.329 4.856 4.527 0.001 0.000 0.356 835 F C 0.784 176.545 175.800 -0.065 0.000 1.099 835 F CA -0.570 57.412 58.000 -0.031 0.000 1.185 835 F CB 0.380 39.463 39.000 0.139 0.000 1.115 835 F HN 0.600 nan 8.300 nan 0.000 0.526 836 N N 1.672 120.345 118.700 -0.045 0.000 2.538 836 N HA 0.076 4.817 4.740 0.001 0.000 0.292 836 N C 0.876 176.390 175.510 0.007 0.000 1.262 836 N CA -0.507 52.523 53.050 -0.034 0.000 0.976 836 N CB 1.067 39.471 38.487 -0.137 0.000 1.161 836 N HN 0.556 nan 8.380 nan 0.000 0.598 837 E N 0.081 120.322 120.200 0.068 0.000 2.072 837 E HA -0.171 4.179 4.350 0.001 0.000 0.191 837 E C 1.949 178.605 176.600 0.093 0.000 0.985 837 E CA 2.068 58.520 56.400 0.088 0.000 0.801 837 E CB -0.236 29.548 29.700 0.140 0.000 0.750 837 E HN 0.656 nan 8.360 nan 0.000 0.452 838 E N 0.768 121.002 120.200 0.056 0.000 2.023 838 E HA -0.274 4.077 4.350 0.001 0.000 0.196 838 E C 2.219 178.789 176.600 -0.051 0.000 1.003 838 E CA 2.466 58.891 56.400 0.041 0.000 0.809 838 E CB -1.464 28.231 29.700 -0.009 0.000 0.755 838 E HN 0.369 nan 8.360 nan 0.000 0.449 839 K N 0.404 120.679 120.400 -0.208 0.000 2.044 839 K HA -0.107 4.214 4.320 0.001 0.000 0.210 839 K C 2.445 178.681 176.600 -0.607 0.000 1.049 839 K CA 2.095 58.087 56.287 -0.492 0.000 0.927 839 K CB -0.929 31.115 32.500 -0.760 0.000 0.713 839 K HN 0.549 nan 8.250 nan 0.000 0.443 840 M N -0.292 119.036 119.600 -0.452 0.000 2.106 840 M HA -0.195 4.286 4.480 0.001 0.000 0.259 840 M C 2.362 178.634 176.300 -0.046 0.000 1.068 840 M CA 1.764 56.920 55.300 -0.240 0.000 1.100 840 M CB -0.449 32.070 32.600 -0.135 0.000 1.351 840 M HN 0.505 nan 8.290 nan 0.000 0.404 841 H N 0.111 119.231 119.070 0.082 0.000 2.389 841 H HA -0.086 4.471 4.556 0.001 0.000 0.299 841 H C 2.036 177.359 175.328 -0.008 0.000 1.081 841 H CA 1.335 57.433 56.048 0.083 0.000 1.345 841 H CB -0.199 29.559 29.762 -0.006 0.000 1.393 841 H HN 0.544 nan 8.280 nan 0.000 0.520 842 Q N 0.108 119.930 119.800 0.036 0.000 2.224 842 Q HA -0.090 4.251 4.340 0.001 0.000 0.203 842 Q C 2.370 178.367 176.000 -0.006 0.000 0.970 842 Q CA 1.358 57.154 55.803 -0.011 0.000 0.865 842 Q CB 0.029 28.721 28.738 -0.076 0.000 0.922 842 Q HN 0.395 nan 8.270 nan 0.000 0.445 843 S N 0.124 115.796 115.700 -0.048 0.000 2.474 843 S HA 0.007 4.478 4.470 0.001 0.000 0.235 843 S C 1.398 176.051 174.600 0.089 0.000 0.997 843 S CA 0.589 58.803 58.200 0.022 0.000 0.949 843 S CB -0.142 63.088 63.200 0.051 0.000 0.766 843 S HN 0.402 nan 8.310 nan 0.000 0.517 844 A N 0.051 122.938 122.820 0.111 0.000 2.816 844 A HA -0.231 4.089 4.320 0.001 0.000 0.270 844 A C 0.887 178.552 177.584 0.135 0.000 1.413 844 A CA 1.511 53.644 52.037 0.160 0.000 0.866 844 A CB -2.497 16.613 19.000 0.185 0.000 1.032 844 A HN 0.752 nan 8.150 nan 0.000 0.642 845 M N -1.950 117.676 119.600 0.044 0.000 2.596 845 M HA 0.278 4.759 4.480 0.001 0.000 0.364 845 M C 0.906 177.159 176.300 -0.078 0.000 1.158 845 M CA -0.060 55.151 55.300 -0.148 0.000 0.940 845 M CB 0.203 32.693 32.600 -0.185 0.000 1.388 845 M HN 0.503 nan 8.290 nan 0.000 0.522 846 Y N 1.070 121.321 120.300 -0.081 0.000 2.348 846 Y HA -0.301 4.249 4.550 0.001 0.000 0.285 846 Y C 1.866 177.706 175.900 -0.101 0.000 1.173 846 Y CA 2.423 60.448 58.100 -0.124 0.000 1.263 846 Y CB 0.220 38.595 38.460 -0.142 0.000 0.974 846 Y HN 0.448 nan 8.280 nan 0.000 0.547 847 E N -1.188 118.964 120.200 -0.081 0.000 2.447 847 E HA 0.073 4.424 4.350 0.001 0.000 0.204 847 E C 1.812 178.327 176.600 -0.142 0.000 0.977 847 E CA 0.090 56.432 56.400 -0.096 0.000 0.950 847 E CB 0.003 29.749 29.700 0.077 0.000 0.975 847 E HN 0.478 nan 8.360 nan 0.000 0.496 848 L N -0.018 121.116 121.223 -0.149 0.000 2.179 848 L HA -0.089 4.251 4.340 0.001 0.000 0.208 848 L C 2.128 178.920 176.870 -0.130 0.000 1.096 848 L CA 0.404 55.158 54.840 -0.142 0.000 0.779 848 L CB -0.139 41.796 42.059 -0.206 0.000 0.922 848 L HN 0.369 nan 8.230 nan 0.000 0.443 849 C N -0.646 118.556 119.300 -0.163 0.000 2.453 849 C HA -0.118 4.342 4.460 0.001 0.000 0.277 849 C C 2.850 177.755 174.990 -0.141 0.000 1.262 849 C CA 0.347 59.302 59.018 -0.105 0.000 1.718 849 C CB -0.527 27.145 27.740 -0.114 0.000 2.031 849 C HN 0.512 nan 8.230 nan 0.000 0.480 850 Q N 0.493 120.132 119.800 -0.269 0.000 2.135 850 Q HA -0.100 4.240 4.340 0.001 0.000 0.204 850 Q C 2.432 178.372 176.000 -0.100 0.000 0.981 850 Q CA 2.014 57.720 55.803 -0.163 0.000 0.856 850 Q CB -1.013 27.578 28.738 -0.245 0.000 0.902 850 Q HN 0.770 nan 8.270 nan 0.000 0.425 851 G N 0.227 108.958 108.800 -0.116 0.000 2.450 851 G HA2 -0.238 3.722 3.960 0.001 0.000 0.220 851 G HA3 -0.238 3.722 3.960 0.001 0.000 0.220 851 G C 1.427 176.260 174.900 -0.110 0.000 1.130 851 G CA 0.857 45.898 45.100 -0.098 0.000 0.760 851 G HN 0.276 nan 8.290 nan 0.000 0.557 852 M N -1.178 118.359 119.600 -0.105 0.000 2.466 852 M HA 0.146 4.626 4.480 0.001 0.000 0.265 852 M C 2.137 178.352 176.300 -0.141 0.000 1.122 852 M CA 0.504 55.723 55.300 -0.136 0.000 1.157 852 M CB -0.162 32.358 32.600 -0.134 0.000 1.352 852 M HN 0.385 nan 8.290 nan 0.000 0.464 853 H N 0.076 119.028 119.070 -0.196 0.000 2.353 853 H HA -0.192 4.364 4.556 0.001 0.000 0.300 853 H C 2.010 177.213 175.328 -0.209 0.000 1.090 853 H CA 1.605 57.540 56.048 -0.189 0.000 1.327 853 H CB 0.341 30.014 29.762 -0.150 0.000 1.383 853 H HN 0.266 nan 8.280 nan 0.000 0.508 854 Q N 0.588 120.197 119.800 -0.319 0.000 2.061 854 Q HA -0.130 4.210 4.340 0.001 0.000 0.204 854 Q C 2.426 178.218 176.000 -0.347 0.000 0.984 854 Q CA 1.595 57.184 55.803 -0.357 0.000 0.846 854 Q CB -0.124 28.481 28.738 -0.221 0.000 0.902 854 Q HN 0.506 nan 8.270 nan 0.000 0.421 855 I N 0.217 120.586 120.570 -0.335 0.000 2.335 855 I HA -0.255 3.916 4.170 0.001 0.000 0.251 855 I C 2.191 177.823 176.117 -0.808 0.000 1.129 855 I CA 1.800 62.828 61.300 -0.454 0.000 1.402 855 I CB -1.417 36.347 38.000 -0.393 0.000 1.069 855 I HN 0.324 nan 8.210 nan 0.000 0.424 856 S N 0.543 115.838 115.700 -0.675 0.000 2.436 856 S HA -0.085 4.386 4.470 0.001 0.000 0.228 856 S C 1.954 176.298 174.600 -0.428 0.000 1.014 856 S CA 0.380 58.177 58.200 -0.671 0.000 0.950 856 S CB -0.333 62.681 63.200 -0.311 0.000 0.784 856 S HN 0.241 nan 8.310 nan 0.000 0.504 857 L N 2.046 123.037 121.223 -0.387 0.000 2.109 857 L HA 0.097 4.437 4.340 0.001 0.000 0.207 857 L C 2.775 179.510 176.870 -0.226 0.000 1.086 857 L CA 1.648 56.312 54.840 -0.295 0.000 0.760 857 L CB -1.080 40.770 42.059 -0.348 0.000 0.910 857 L HN 0.446 nan 8.230 nan 0.000 0.437 858 Q N -1.930 117.731 119.800 -0.232 0.000 2.226 858 Q HA -0.185 4.155 4.340 0.001 0.000 0.204 858 Q C 2.083 178.073 176.000 -0.017 0.000 0.975 858 Q CA 1.028 56.762 55.803 -0.115 0.000 0.866 858 Q CB -0.221 28.464 28.738 -0.089 0.000 0.915 858 Q HN 0.327 nan 8.270 nan 0.000 0.440 859 F N 0.378 120.106 119.950 -0.370 0.000 2.113 859 F HA -0.142 4.386 4.527 0.001 0.000 0.297 859 F C 2.343 177.677 175.800 -0.777 0.000 1.103 859 F CA 0.263 57.885 58.000 -0.631 0.000 1.248 859 F CB -1.089 37.340 39.000 -0.952 0.000 0.999 859 F HN -0.085 nan 8.300 nan 0.000 0.475 860 V N 0.557 120.212 119.914 -0.431 0.000 2.515 860 V HA -0.239 3.882 4.120 0.001 0.000 0.250 860 V C 2.387 178.428 176.094 -0.088 0.000 1.058 860 V CA 1.666 63.855 62.300 -0.186 0.000 1.064 860 V CB -0.264 31.542 31.823 -0.028 0.000 0.675 860 V HN 0.255 nan 8.190 nan 0.000 0.461 861 R N -0.951 119.490 120.500 -0.099 0.000 2.075 861 R HA 0.005 4.345 4.340 0.001 0.000 0.226 861 R C 1.960 178.230 176.300 -0.050 0.000 1.114 861 R CA 1.082 57.145 56.100 -0.063 0.000 0.972 861 R CB -0.332 29.928 30.300 -0.067 0.000 0.869 861 R HN 0.335 nan 8.270 nan 0.000 0.437 862 L N 0.794 121.982 121.223 -0.057 0.000 2.418 862 L HA 0.024 4.365 4.340 0.001 0.000 0.218 862 L C 0.155 177.004 176.870 -0.034 0.000 1.125 862 L CA 1.045 55.861 54.840 -0.040 0.000 0.835 862 L CB -0.578 41.466 42.059 -0.026 0.000 0.953 862 L HN 0.171 nan 8.230 nan 0.000 0.454 863 Q N -0.610 119.163 119.800 -0.045 0.000 2.460 863 Q HA -0.223 4.118 4.340 0.001 0.000 0.311 863 Q C -0.353 175.686 176.000 0.065 0.000 1.396 863 Q CA 0.267 56.093 55.803 0.038 0.000 0.838 863 Q CB -1.389 27.378 28.738 0.048 0.000 1.140 863 Q HN 0.213 nan 8.270 nan 0.000 0.415 864 L N 0.519 121.733 121.223 -0.015 0.000 2.506 864 L HA 0.298 4.639 4.340 0.001 0.000 0.281 864 L C 0.712 177.768 176.870 0.309 0.000 1.228 864 L CA 1.683 56.550 54.840 0.045 0.000 0.850 864 L CB 0.627 42.563 42.059 -0.205 0.000 1.110 864 L HN 0.449 nan 8.230 nan 0.000 0.496 865 T N 0.727 115.433 114.554 0.253 0.000 2.940 865 T HA 0.281 4.632 4.350 0.001 0.000 0.288 865 T C 0.813 175.744 174.700 0.385 0.000 1.033 865 T CA -0.488 61.811 62.100 0.332 0.000 1.033 865 T CB 0.614 69.597 68.868 0.191 0.000 1.079 865 T HN 0.430 nan 8.240 nan 0.000 0.496 866 F N 1.549 121.694 119.950 0.325 0.000 2.269 866 F HA -0.028 4.500 4.527 0.001 0.000 0.301 866 F C 2.381 178.204 175.800 0.039 0.000 1.082 866 F CA 1.869 59.988 58.000 0.199 0.000 1.360 866 F CB -0.199 38.974 39.000 0.288 0.000 1.041 866 F HN 0.908 nan 8.300 nan 0.000 0.512 867 E N -0.286 119.998 120.200 0.141 0.000 2.072 867 E HA -0.231 4.120 4.350 0.001 0.000 0.191 867 E C 1.781 178.340 176.600 -0.070 0.000 0.985 867 E CA 1.708 58.129 56.400 0.036 0.000 0.801 867 E CB -0.716 29.034 29.700 0.083 0.000 0.750 867 E HN 0.554 nan 8.360 nan 0.000 0.452 868 E N 0.143 120.312 120.200 -0.053 0.000 2.072 868 E HA -0.187 4.163 4.350 0.001 0.000 0.190 868 E C 1.922 178.417 176.600 -0.175 0.000 0.982 868 E CA 1.173 57.527 56.400 -0.076 0.000 0.803 868 E CB -0.368 29.313 29.700 -0.032 0.000 0.755 868 E HN 0.381 nan 8.360 nan 0.000 0.453 869 Y N 2.310 122.318 120.300 -0.487 0.000 2.224 869 Y HA -0.255 4.295 4.550 0.001 0.000 0.289 869 Y C 2.431 178.007 175.900 -0.540 0.000 1.146 869 Y CA 2.000 59.682 58.100 -0.696 0.000 1.182 869 Y CB -0.582 36.855 38.460 -1.706 0.000 0.983 869 Y HN 0.076 nan 8.280 nan 0.000 0.524 870 T N -1.260 112.822 114.554 -0.787 0.000 2.701 870 T HA -0.189 4.162 4.350 0.001 0.000 0.263 870 T C 1.980 176.484 174.700 -0.326 0.000 1.040 870 T CA 1.811 63.508 62.100 -0.673 0.000 1.147 870 T CB -0.990 67.585 68.868 -0.488 0.000 0.865 870 T HN 0.436 nan 8.240 nan 0.000 0.426 871 I N 0.938 121.402 120.570 -0.176 0.000 2.208 871 I HA -0.154 4.017 4.170 0.001 0.000 0.245 871 I C 2.854 178.906 176.117 -0.108 0.000 1.097 871 I CA 1.586 62.870 61.300 -0.027 0.000 1.363 871 I CB -0.513 37.511 38.000 0.040 0.000 1.051 871 I HN 0.217 nan 8.210 nan 0.000 0.413 872 M N 0.128 119.617 119.600 -0.184 0.000 2.213 872 M HA -0.194 4.287 4.480 0.001 0.000 0.263 872 M C 2.247 178.293 176.300 -0.423 0.000 1.062 872 M CA 1.671 56.824 55.300 -0.245 0.000 1.105 872 M CB -0.213 32.307 32.600 -0.133 0.000 1.385 872 M HN 0.079 nan 8.290 nan 0.000 0.417 873 K N -0.367 119.780 120.400 -0.422 0.000 2.155 873 K HA -0.051 4.270 4.320 0.001 0.000 0.203 873 K C 1.849 178.327 176.600 -0.203 0.000 1.052 873 K CA 1.039 57.072 56.287 -0.422 0.000 0.948 873 K CB -0.091 32.080 32.500 -0.549 0.000 0.728 873 K HN 0.215 nan 8.250 nan 0.000 0.448 874 V N 1.847 121.681 119.914 -0.132 0.000 2.427 874 V HA -0.217 3.904 4.120 0.001 0.000 0.248 874 V C 2.225 178.134 176.094 -0.308 0.000 1.051 874 V CA 1.423 63.594 62.300 -0.215 0.000 1.048 874 V CB -0.347 31.179 31.823 -0.495 0.000 0.666 874 V HN 0.245 nan 8.190 nan 0.000 0.456 875 L N -0.864 120.210 121.223 -0.248 0.000 2.201 875 L HA -0.126 4.215 4.340 0.001 0.000 0.212 875 L C 2.290 179.063 176.870 -0.163 0.000 1.105 875 L CA 1.152 55.899 54.840 -0.155 0.000 0.775 875 L CB -0.383 41.673 42.059 -0.005 0.000 0.913 875 L HN 0.305 nan 8.230 nan 0.000 0.440 876 L N -1.000 120.073 121.223 -0.249 0.000 2.093 876 L HA -0.204 4.136 4.340 0.001 0.000 0.208 876 L C 2.475 179.262 176.870 -0.138 0.000 1.085 876 L CA 0.641 55.326 54.840 -0.258 0.000 0.755 876 L CB -0.361 41.465 42.059 -0.388 0.000 0.904 876 L HN 0.258 nan 8.230 nan 0.000 0.435 877 L N -0.071 121.075 121.223 -0.129 0.000 2.131 877 L HA -0.151 4.190 4.340 0.001 0.000 0.210 877 L C 1.754 178.591 176.870 -0.054 0.000 1.092 877 L CA 1.728 56.507 54.840 -0.102 0.000 0.759 877 L CB -0.204 41.725 42.059 -0.217 0.000 0.903 877 L HN 0.164 nan 8.230 nan 0.000 0.435 878 L N -1.533 119.656 121.223 -0.057 0.000 2.791 878 L HA 0.168 4.509 4.340 0.001 0.000 0.239 878 L C 1.676 178.620 176.870 0.124 0.000 1.203 878 L CA -0.114 54.783 54.840 0.096 0.000 1.002 878 L CB -0.193 41.836 42.059 -0.050 0.000 1.295 878 L HN 0.047 nan 8.230 nan 0.000 0.504 879 S N -1.103 114.628 115.700 0.051 0.000 2.456 879 S HA 0.062 4.533 4.470 0.001 0.000 0.224 879 S C 0.884 175.529 174.600 0.075 0.000 1.035 879 S CA 0.466 58.699 58.200 0.054 0.000 0.940 879 S CB 0.369 63.591 63.200 0.037 0.000 0.799 879 S HN 0.323 nan 8.310 nan 0.000 0.508 880 T N 3.308 117.925 114.554 0.105 0.000 2.779 880 T HA 0.673 5.024 4.350 0.001 0.000 0.280 880 T C -0.203 174.550 174.700 0.088 0.000 0.987 880 T CA -0.494 61.671 62.100 0.108 0.000 0.966 880 T CB 1.047 70.040 68.868 0.208 0.000 0.933 880 T HN 0.336 nan 8.240 nan 0.000 0.442 881 I N 0.373 120.953 120.570 0.017 0.000 3.145 881 I HA 0.759 4.929 4.170 0.001 0.000 0.313 881 I C -3.150 172.950 176.117 -0.029 0.000 1.122 881 I CA -3.696 57.487 61.300 -0.196 0.000 0.987 881 I CB 2.020 39.793 38.000 -0.379 0.000 1.236 881 I HN 0.229 nan 8.210 nan 0.000 0.453 882 P HA 0.108 nan 4.420 nan 0.000 0.271 882 P C 0.152 177.459 177.300 0.011 0.000 1.220 882 P CA -0.215 62.918 63.100 0.055 0.000 0.768 882 P CB 0.849 32.506 31.700 -0.071 0.000 0.848 883 K N 3.204 123.638 120.400 0.057 0.000 2.144 883 K HA -0.255 4.066 4.320 0.001 0.000 0.209 883 K C 0.644 177.240 176.600 -0.007 0.000 1.047 883 K CA 1.821 58.119 56.287 0.019 0.000 0.927 883 K CB -0.150 32.365 32.500 0.025 0.000 0.716 883 K HN 0.441 nan 8.250 nan 0.000 0.454 884 D N -0.348 120.043 120.400 -0.014 0.000 2.340 884 D HA 0.119 4.759 4.640 0.001 0.000 0.217 884 D C 0.358 176.628 176.300 -0.050 0.000 1.081 884 D CA 0.835 54.820 54.000 -0.025 0.000 0.842 884 D CB 0.748 41.538 40.800 -0.016 0.000 0.934 884 D HN 0.489 nan 8.370 nan 0.000 0.511 885 G N 0.594 109.343 108.800 -0.086 0.000 2.612 885 G HA2 -0.165 3.796 3.960 0.001 0.000 0.686 885 G HA3 -0.165 3.796 3.960 0.001 0.000 0.686 885 G C -0.840 173.959 174.900 -0.169 0.000 1.274 885 G CA -0.897 44.122 45.100 -0.135 0.000 0.849 885 G HN 0.123 nan 8.290 nan 0.000 0.595 886 L N 0.129 121.221 121.223 -0.218 0.000 2.400 886 L HA 0.494 4.834 4.340 0.001 0.000 0.264 886 L C 2.012 178.812 176.870 -0.116 0.000 1.061 886 L CA -0.948 53.767 54.840 -0.208 0.000 0.799 886 L CB 1.173 43.054 42.059 -0.296 0.000 1.240 886 L HN 0.786 nan 8.230 nan 0.000 0.461 887 K N -0.019 120.323 120.400 -0.096 0.000 2.103 887 K HA -0.097 4.224 4.320 0.001 0.000 0.207 887 K C 0.684 177.260 176.600 -0.040 0.000 1.048 887 K CA 1.595 57.846 56.287 -0.060 0.000 0.930 887 K CB -0.019 32.447 32.500 -0.057 0.000 0.716 887 K HN 0.636 nan 8.250 nan 0.000 0.444 888 S N 0.432 116.112 115.700 -0.034 0.000 2.457 888 S HA 0.134 4.604 4.470 0.001 0.000 0.237 888 S C 0.696 175.338 174.600 0.069 0.000 1.213 888 S CA -0.646 57.559 58.200 0.009 0.000 1.218 888 S CB 1.090 64.294 63.200 0.007 0.000 0.922 888 S HN 0.067 nan 8.310 nan 0.000 0.488 889 Q N 3.388 123.212 119.800 0.040 0.000 2.012 889 Q HA -0.188 4.153 4.340 0.001 0.000 0.211 889 Q C 2.184 178.278 176.000 0.156 0.000 1.009 889 Q CA 2.684 58.540 55.803 0.090 0.000 0.866 889 Q CB -1.023 27.728 28.738 0.023 0.000 0.945 889 Q HN 0.732 nan 8.270 nan 0.000 0.414 890 A N 0.002 122.872 122.820 0.083 0.000 1.883 890 A HA -0.131 4.190 4.320 0.001 0.000 0.217 890 A C 2.289 179.916 177.584 0.071 0.000 1.186 890 A CA 2.480 54.558 52.037 0.068 0.000 0.624 890 A CB -1.345 17.677 19.000 0.036 0.000 0.822 890 A HN 0.559 nan 8.150 nan 0.000 0.444 891 A N -0.979 121.884 122.820 0.071 0.000 1.883 891 A HA -0.114 4.207 4.320 0.001 0.000 0.217 891 A C 2.092 179.727 177.584 0.085 0.000 1.186 891 A CA 1.795 53.867 52.037 0.058 0.000 0.624 891 A CB -0.866 18.162 19.000 0.046 0.000 0.822 891 A HN 0.850 nan 8.150 nan 0.000 0.444 892 F N 1.002 120.946 119.950 -0.009 0.000 2.095 892 F HA -0.200 4.327 4.527 0.001 0.000 0.298 892 F C 2.158 177.965 175.800 0.013 0.000 1.104 892 F CA 2.355 60.356 58.000 0.002 0.000 1.232 892 F CB -0.282 38.709 39.000 -0.015 0.000 0.987 892 F HN 0.378 nan 8.300 nan 0.000 0.475 893 E N -0.363 119.821 120.200 -0.027 0.000 2.150 893 E HA -0.241 4.110 4.350 0.001 0.000 0.193 893 E C 1.988 178.501 176.600 -0.146 0.000 0.985 893 E CA 1.146 57.459 56.400 -0.144 0.000 0.814 893 E CB -0.214 29.522 29.700 0.059 0.000 0.752 893 E HN 0.501 nan 8.360 nan 0.000 0.466 894 E N 1.265 121.420 120.200 -0.074 0.000 2.106 894 E HA -0.171 4.180 4.350 0.001 0.000 0.192 894 E C 1.938 178.503 176.600 -0.059 0.000 0.984 894 E CA 1.030 57.401 56.400 -0.049 0.000 0.806 894 E CB -0.114 29.573 29.700 -0.022 0.000 0.750 894 E HN 0.199 nan 8.360 nan 0.000 0.458 895 M N -0.439 119.113 119.600 -0.080 0.000 2.288 895 M HA -0.037 4.443 4.480 0.001 0.000 0.266 895 M C 2.376 178.689 176.300 0.022 0.000 1.072 895 M CA 1.234 56.529 55.300 -0.008 0.000 1.132 895 M CB 0.013 32.625 32.600 0.019 0.000 1.386 895 M HN 0.066 nan 8.290 nan 0.000 0.432 896 R N -0.568 119.809 120.500 -0.206 0.000 2.066 896 R HA -0.105 4.236 4.340 0.001 0.000 0.232 896 R C 1.857 178.145 176.300 -0.021 0.000 1.131 896 R CA 2.138 58.120 56.100 -0.198 0.000 0.955 896 R CB -0.395 29.611 30.300 -0.489 0.000 0.851 896 R HN 0.335 nan 8.270 nan 0.000 0.432 897 T N 0.861 115.386 114.554 -0.048 0.000 2.607 897 T HA -0.179 4.172 4.350 0.001 0.000 0.267 897 T C 1.409 176.133 174.700 0.039 0.000 1.049 897 T CA 2.050 64.157 62.100 0.011 0.000 1.162 897 T CB -0.500 68.362 68.868 -0.009 0.000 0.863 897 T HN 0.497 nan 8.240 nan 0.000 0.424 898 N N -0.337 118.366 118.700 0.004 0.000 2.137 898 N HA -0.149 4.592 4.740 0.001 0.000 0.190 898 N C 1.663 177.139 175.510 -0.056 0.000 1.017 898 N CA 1.207 54.228 53.050 -0.047 0.000 0.859 898 N CB -0.247 38.177 38.487 -0.105 0.000 1.002 898 N HN 0.394 nan 8.380 nan 0.000 0.428 899 Y N 0.879 121.162 120.300 -0.027 0.000 2.373 899 Y HA 0.028 4.579 4.550 0.001 0.000 0.293 899 Y C 1.962 177.885 175.900 0.038 0.000 1.129 899 Y CA 0.624 58.716 58.100 -0.012 0.000 1.226 899 Y CB 0.054 38.492 38.460 -0.037 0.000 1.000 899 Y HN 0.070 nan 8.280 nan 0.000 0.549 900 I N -0.469 120.236 120.570 0.224 0.000 2.406 900 I HA -0.259 3.912 4.170 0.001 0.000 0.249 900 I C 2.021 178.233 176.117 0.158 0.000 1.122 900 I CA 1.185 62.644 61.300 0.266 0.000 1.431 900 I CB -0.162 38.047 38.000 0.348 0.000 1.087 900 I HN 0.059 nan 8.210 nan 0.000 0.424 901 K N 0.229 120.668 120.400 0.066 0.000 2.097 901 K HA -0.230 4.091 4.320 0.001 0.000 0.206 901 K C 2.001 178.577 176.600 -0.040 0.000 1.049 901 K CA 1.288 57.564 56.287 -0.019 0.000 0.933 901 K CB -0.092 32.387 32.500 -0.035 0.000 0.717 901 K HN 0.097 nan 8.250 nan 0.000 0.442 902 E N 1.384 121.566 120.200 -0.028 0.000 2.031 902 E HA -0.187 4.164 4.350 0.001 0.000 0.193 902 E C 1.800 178.401 176.600 0.003 0.000 0.994 902 E CA 0.939 57.313 56.400 -0.043 0.000 0.800 902 E CB -0.239 29.406 29.700 -0.091 0.000 0.752 902 E HN 0.127 nan 8.360 nan 0.000 0.447 903 L N 0.544 121.805 121.223 0.064 0.000 2.083 903 L HA -0.109 4.232 4.340 0.001 0.000 0.209 903 L C 2.320 179.236 176.870 0.076 0.000 1.083 903 L CA 1.808 56.707 54.840 0.099 0.000 0.752 903 L CB -0.556 41.601 42.059 0.163 0.000 0.899 903 L HN 0.030 nan 8.230 nan 0.000 0.433 904 R N 0.174 120.645 120.500 -0.047 0.000 2.070 904 R HA -0.163 4.178 4.340 0.001 0.000 0.233 904 R C 2.246 178.446 176.300 -0.168 0.000 1.137 904 R CA 2.016 57.902 56.100 -0.357 0.000 0.945 904 R CB -0.366 29.625 30.300 -0.516 0.000 0.845 904 R HN 0.387 nan 8.270 nan 0.000 0.430 905 K N -0.452 119.887 120.400 -0.101 0.000 2.009 905 K HA -0.163 4.157 4.320 0.001 0.000 0.210 905 K C 2.156 178.741 176.600 -0.026 0.000 1.049 905 K CA 1.904 58.155 56.287 -0.059 0.000 0.929 905 K CB -0.235 32.236 32.500 -0.049 0.000 0.714 905 K HN 0.140 nan 8.250 nan 0.000 0.440 906 M N 0.673 120.268 119.600 -0.008 0.000 2.180 906 M HA -0.184 4.297 4.480 0.001 0.000 0.260 906 M C 2.399 178.714 176.300 0.025 0.000 1.071 906 M CA 1.622 56.930 55.300 0.013 0.000 1.096 906 M CB -1.187 31.427 32.600 0.023 0.000 1.276 906 M HN -0.033 nan 8.290 nan 0.000 0.426 907 V N -0.144 119.795 119.914 0.041 0.000 2.439 907 V HA -0.243 3.878 4.120 0.001 0.000 0.253 907 V C 1.480 177.600 176.094 0.043 0.000 1.074 907 V CA 1.497 63.831 62.300 0.058 0.000 1.076 907 V CB -1.230 30.663 31.823 0.116 0.000 0.664 907 V HN 0.477 nan 8.190 nan 0.000 0.461 918 W N 2.502 123.847 121.300 0.075 0.000 2.611 918 W HA 0.238 4.898 4.660 0.001 0.000 0.251 918 W C 1.454 178.101 176.519 0.213 0.000 1.265 918 W CA 1.156 58.574 57.345 0.122 0.000 1.295 918 W CB -0.494 29.006 29.460 0.066 0.000 1.129 918 W HN 0.518 nan 8.180 nan 0.000 0.630 919 Q N 1.169 120.566 119.800 -0.670 0.000 2.354 919 Q HA -0.074 4.266 4.340 0.001 0.000 0.203 919 Q C 2.347 178.275 176.000 -0.121 0.000 0.933 919 Q CA 0.299 55.749 55.803 -0.588 0.000 0.901 919 Q CB -0.151 28.072 28.738 -0.857 0.000 1.007 919 Q HN 0.199 nan 8.270 nan 0.000 0.495 920 R N -0.091 120.367 120.500 -0.070 0.000 2.090 920 R HA -0.098 4.242 4.340 0.001 0.000 0.228 920 R C 2.081 178.433 176.300 0.087 0.000 1.110 920 R CA 0.877 56.978 56.100 0.002 0.000 0.973 920 R CB -0.502 29.801 30.300 0.006 0.000 0.869 920 R HN 0.251 nan 8.270 nan 0.000 0.440 921 F N 0.712 120.671 119.950 0.015 0.000 2.069 921 F HA -0.290 4.237 4.527 0.001 0.000 0.298 921 F C 2.128 177.958 175.800 0.050 0.000 1.113 921 F CA 1.700 59.722 58.000 0.038 0.000 1.214 921 F CB -0.943 38.124 39.000 0.112 0.000 0.978 921 F HN 0.066 nan 8.300 nan 0.000 0.474 922 Y N 1.410 121.692 120.300 -0.030 0.000 2.165 922 Y HA -0.283 4.268 4.550 0.001 0.000 0.286 922 Y C 2.495 178.291 175.900 -0.173 0.000 1.155 922 Y CA 2.347 60.365 58.100 -0.136 0.000 1.164 922 Y CB -0.845 37.621 38.460 0.011 0.000 0.978 922 Y HN 0.284 nan 8.280 nan 0.000 0.513 923 Q N -0.739 118.957 119.800 -0.174 0.000 2.030 923 Q HA -0.211 4.129 4.340 0.001 0.000 0.204 923 Q C 2.098 177.949 176.000 -0.249 0.000 0.986 923 Q CA 1.758 57.435 55.803 -0.211 0.000 0.843 923 Q CB -0.348 28.350 28.738 -0.067 0.000 0.904 923 Q HN 0.371 nan 8.270 nan 0.000 0.420 924 L N 0.411 121.507 121.223 -0.211 0.000 2.046 924 L HA -0.155 4.185 4.340 0.001 0.000 0.208 924 L C 2.591 179.262 176.870 -0.332 0.000 1.077 924 L CA 2.223 56.944 54.840 -0.197 0.000 0.747 924 L CB -1.599 40.375 42.059 -0.142 0.000 0.896 924 L HN 0.416 nan 8.230 nan 0.000 0.432 925 T N -3.492 110.716 114.554 -0.578 0.000 2.951 925 T HA -0.178 4.173 4.350 0.001 0.000 0.268 925 T C 1.912 176.418 174.700 -0.322 0.000 1.073 925 T CA 0.926 62.562 62.100 -0.773 0.000 1.134 925 T CB -0.122 67.975 68.868 -1.284 0.000 0.884 925 T HN 0.229 nan 8.240 nan 0.000 0.479 926 K N 0.775 120.974 120.400 -0.335 0.000 2.103 926 K HA 0.132 4.453 4.320 0.001 0.000 0.204 926 K C 2.271 178.816 176.600 -0.090 0.000 1.052 926 K CA 0.655 56.810 56.287 -0.220 0.000 0.945 926 K CB -0.298 31.884 32.500 -0.529 0.000 0.722 926 K HN 0.358 nan 8.250 nan 0.000 0.443 927 L N 1.199 122.357 121.223 -0.108 0.000 2.046 927 L HA -0.180 4.161 4.340 0.001 0.000 0.208 927 L C 2.138 179.008 176.870 -0.000 0.000 1.077 927 L CA 1.110 55.941 54.840 -0.015 0.000 0.747 927 L CB -0.151 41.939 42.059 0.052 0.000 0.896 927 L HN 0.249 nan 8.230 nan 0.000 0.432 928 L N -0.428 120.762 121.223 -0.054 0.000 2.083 928 L HA -0.265 4.076 4.340 0.001 0.000 0.209 928 L C 2.215 179.053 176.870 -0.053 0.000 1.083 928 L CA 1.291 56.069 54.840 -0.104 0.000 0.752 928 L CB -0.671 41.325 42.059 -0.105 0.000 0.899 928 L HN 0.316 nan 8.230 nan 0.000 0.433 929 D N -0.607 119.853 120.400 0.100 0.000 2.117 929 D HA -0.175 4.466 4.640 0.001 0.000 0.197 929 D C 2.360 178.788 176.300 0.214 0.000 0.987 929 D CA 1.717 55.870 54.000 0.256 0.000 0.829 929 D CB -0.061 40.961 40.800 0.368 0.000 0.961 929 D HN 0.269 nan 8.370 nan 0.000 0.460 930 S N -0.536 115.230 115.700 0.110 0.000 2.515 930 S HA -0.075 4.396 4.470 0.001 0.000 0.231 930 S C 1.812 176.442 174.600 0.049 0.000 0.987 930 S CA 0.329 58.582 58.200 0.087 0.000 0.936 930 S CB -0.142 63.081 63.200 0.039 0.000 0.766 930 S HN 0.010 nan 8.310 nan 0.000 0.528 931 M N 1.435 121.025 119.600 -0.016 0.000 2.229 931 M HA -0.000 4.481 4.480 0.001 0.000 0.264 931 M C 1.856 178.106 176.300 -0.084 0.000 1.063 931 M CA 1.322 56.574 55.300 -0.079 0.000 1.114 931 M CB -1.497 30.993 32.600 -0.183 0.000 1.387 931 M HN 0.471 nan 8.290 nan 0.000 0.420 932 H N 0.216 119.297 119.070 0.018 0.000 2.389 932 H HA -0.090 4.467 4.556 0.001 0.000 0.299 932 H C 1.544 176.901 175.328 0.048 0.000 1.081 932 H CA 1.314 57.371 56.048 0.015 0.000 1.345 932 H CB -0.216 29.565 29.762 0.032 0.000 1.393 932 H HN 0.328 nan 8.280 nan 0.000 0.520 933 D N 0.527 121.044 120.400 0.196 0.000 2.117 933 D HA -0.124 4.517 4.640 0.001 0.000 0.197 933 D C 2.416 178.754 176.300 0.063 0.000 0.987 933 D CA 0.470 54.544 54.000 0.122 0.000 0.829 933 D CB -0.467 40.391 40.800 0.097 0.000 0.961 933 D HN 0.199 nan 8.370 nan 0.000 0.460 934 L N 0.647 121.890 121.223 0.033 0.000 1.988 934 L HA -0.141 4.200 4.340 0.001 0.000 0.207 934 L C 2.315 179.176 176.870 -0.016 0.000 1.071 934 L CA 1.271 56.108 54.840 -0.004 0.000 0.744 934 L CB -0.563 41.479 42.059 -0.028 0.000 0.893 934 L HN -0.137 nan 8.230 nan 0.000 0.433 935 V N -0.766 119.133 119.914 -0.025 0.000 2.370 935 V HA -0.356 3.764 4.120 0.001 0.000 0.252 935 V C 2.789 178.858 176.094 -0.042 0.000 1.068 935 V CA 1.982 64.245 62.300 -0.061 0.000 1.061 935 V CB -0.956 30.832 31.823 -0.059 0.000 0.656 935 V HN 0.609 nan 8.190 nan 0.000 0.455 936 S N -0.586 115.125 115.700 0.017 0.000 2.368 936 S HA -0.213 4.258 4.470 0.001 0.000 0.225 936 S C 1.709 176.322 174.600 0.020 0.000 1.030 936 S CA 1.751 59.971 58.200 0.034 0.000 0.999 936 S CB -0.363 62.880 63.200 0.072 0.000 0.844 936 S HN 0.682 nan 8.310 nan 0.000 0.459 937 D N 0.690 121.103 120.400 0.021 0.000 2.183 937 D HA 0.006 4.647 4.640 0.001 0.000 0.203 937 D C 1.806 178.123 176.300 0.027 0.000 0.969 937 D CA 0.450 54.470 54.000 0.033 0.000 0.842 937 D CB -0.291 40.525 40.800 0.026 0.000 0.957 937 D HN 0.258 nan 8.370 nan 0.000 0.484 938 L N 0.510 121.719 121.223 -0.023 0.000 2.005 938 L HA -0.081 4.260 4.340 0.001 0.000 0.207 938 L C 2.453 179.295 176.870 -0.046 0.000 1.072 938 L CA 1.186 56.004 54.840 -0.036 0.000 0.744 938 L CB -0.962 41.035 42.059 -0.103 0.000 0.895 938 L HN 0.053 nan 8.230 nan 0.000 0.433 939 L N -0.956 120.159 121.223 -0.180 0.000 2.042 939 L HA -0.256 4.084 4.340 0.001 0.000 0.210 939 L C 2.513 179.050 176.870 -0.554 0.000 1.076 939 L CA 1.497 56.049 54.840 -0.480 0.000 0.749 939 L CB -0.606 41.162 42.059 -0.485 0.000 0.893 939 L HN 0.364 nan 8.230 nan 0.000 0.432 940 E N 0.214 120.325 120.200 -0.149 0.000 2.070 940 E HA -0.301 4.050 4.350 0.001 0.000 0.197 940 E C 2.109 178.807 176.600 0.163 0.000 1.004 940 E CA 1.694 58.133 56.400 0.064 0.000 0.805 940 E CB -0.177 29.595 29.700 0.120 0.000 0.744 940 E HN 0.418 nan 8.360 nan 0.000 0.451 941 F N 0.202 120.180 119.950 0.048 0.000 2.234 941 F HA -0.171 4.357 4.527 0.001 0.000 0.299 941 F C 2.345 178.278 175.800 0.221 0.000 1.087 941 F CA 1.266 59.366 58.000 0.166 0.000 1.340 941 F CB -0.369 38.706 39.000 0.125 0.000 1.031 941 F HN 0.222 nan 8.300 nan 0.000 0.500 942 C N 0.536 120.015 119.300 0.299 0.000 2.442 942 C HA -0.199 4.262 4.460 0.001 0.000 0.279 942 C C 2.788 177.952 174.990 0.290 0.000 1.237 942 C CA 1.183 60.376 59.018 0.292 0.000 1.722 942 C CB -1.608 26.218 27.740 0.142 0.000 2.056 942 C HN 0.518 nan 8.230 nan 0.000 0.469 943 F N 0.229 120.320 119.950 0.234 0.000 2.091 943 F HA -0.095 4.432 4.527 0.001 0.000 0.299 943 F C 2.281 178.206 175.800 0.208 0.000 1.103 943 F CA 1.897 60.004 58.000 0.177 0.000 1.228 943 F CB -1.916 37.163 39.000 0.133 0.000 0.984 943 F HN 0.437 nan 8.300 nan 0.000 0.477 944 Y N 0.595 121.034 120.300 0.231 0.000 2.070 944 Y HA -0.305 4.246 4.550 0.001 0.000 0.280 944 Y C 2.661 178.575 175.900 0.024 0.000 1.148 944 Y CA 2.430 60.572 58.100 0.070 0.000 1.125 944 Y CB -0.810 37.616 38.460 -0.056 0.000 0.975 944 Y HN -0.036 nan 8.280 nan 0.000 0.492 945 T N 0.821 115.213 114.554 -0.269 0.000 2.803 945 T HA -0.223 4.128 4.350 0.001 0.000 0.269 945 T C 1.414 176.179 174.700 0.110 0.000 1.052 945 T CA 1.585 63.535 62.100 -0.251 0.000 1.136 945 T CB -0.620 68.207 68.868 -0.069 0.000 0.864 945 T HN 0.479 nan 8.240 nan 0.000 0.467 946 F N 1.504 121.514 119.950 0.100 0.000 2.163 946 F HA 0.163 4.690 4.527 0.001 0.000 0.297 946 F C 2.125 177.826 175.800 -0.166 0.000 1.094 946 F CA 0.937 58.880 58.000 -0.094 0.000 1.290 946 F CB -0.037 38.742 39.000 -0.367 0.000 1.017 946 F HN -0.162 nan 8.300 nan 0.000 0.483 947 R N 0.693 121.169 120.500 -0.041 0.000 2.391 947 R HA 0.012 4.353 4.340 0.001 0.000 0.225 947 R C -0.308 175.859 176.300 -0.221 0.000 1.079 947 R CA 0.627 56.643 56.100 -0.139 0.000 1.147 947 R CB -0.291 30.035 30.300 0.044 0.000 1.103 947 R HN 0.381 nan 8.270 nan 0.000 0.499 948 E N -1.791 118.228 120.200 -0.301 0.000 3.042 948 E HA -0.040 4.311 4.350 0.001 0.000 0.144 948 E C 0.589 177.050 176.600 -0.233 0.000 0.893 948 E CA 0.199 56.438 56.400 -0.269 0.000 1.422 948 E CB 0.381 29.869 29.700 -0.354 0.000 0.997 948 E HN 0.204 nan 8.360 nan 0.000 0.420 949 S N -0.201 115.339 115.700 -0.266 0.000 2.399 949 S HA -0.199 4.272 4.470 0.001 0.000 0.231 949 S C 1.662 176.214 174.600 -0.081 0.000 1.022 949 S CA 1.337 59.457 58.200 -0.133 0.000 0.983 949 S CB -0.565 62.585 63.200 -0.084 0.000 0.803 949 S HN 0.444 nan 8.310 nan 0.000 0.480 950 H N 1.600 120.621 119.070 -0.081 0.000 2.326 950 H HA 0.135 4.691 4.556 0.001 0.000 0.301 950 H C 2.664 177.963 175.328 -0.048 0.000 1.081 950 H CA 0.979 56.991 56.048 -0.060 0.000 1.334 950 H CB -0.351 29.370 29.762 -0.069 0.000 1.385 950 H HN 0.574 nan 8.280 nan 0.000 0.504 951 A N 1.539 124.398 122.820 0.064 0.000 1.829 951 A HA -0.159 4.161 4.320 0.001 0.000 0.216 951 A C 2.188 179.777 177.584 0.009 0.000 1.207 951 A CA 1.376 53.425 52.037 0.021 0.000 0.622 951 A CB -0.762 18.231 19.000 -0.011 0.000 0.846 951 A HN 0.236 nan 8.150 nan 0.000 0.447 952 L N -1.160 120.049 121.223 -0.025 0.000 2.261 952 L HA -0.100 4.241 4.340 0.001 0.000 0.216 952 L C 1.792 178.665 176.870 0.006 0.000 1.114 952 L CA 2.304 57.135 54.840 -0.015 0.000 0.777 952 L CB -2.161 39.867 42.059 -0.052 0.000 0.910 952 L HN 0.845 nan 8.230 nan 0.000 0.440 953 K N -0.489 119.919 120.400 0.014 0.000 3.203 953 K HA -0.074 4.246 4.320 0.001 0.000 0.270 953 K C -0.196 176.411 176.600 0.012 0.000 1.132 953 K CA 0.776 57.077 56.287 0.023 0.000 0.794 953 K CB -2.914 29.598 32.500 0.020 0.000 1.270 953 K HN 0.141 nan 8.250 nan 0.000 0.491 954 V N 0.690 120.607 119.914 0.004 0.000 2.350 954 V HA 0.431 4.552 4.120 0.001 0.000 0.285 954 V C 0.407 176.486 176.094 -0.024 0.000 1.014 954 V CA -1.133 61.148 62.300 -0.031 0.000 0.831 954 V CB 1.501 33.288 31.823 -0.061 0.000 1.000 954 V HN 0.540 nan 8.190 nan 0.000 0.433 955 E N 3.643 123.824 120.200 -0.032 0.000 2.338 955 E HA 0.455 4.806 4.350 0.001 0.000 0.272 955 E C -1.176 175.404 176.600 -0.033 0.000 1.029 955 E CA 0.013 56.426 56.400 0.020 0.000 0.872 955 E CB 1.006 30.720 29.700 0.023 0.000 1.015 955 E HN 0.565 nan 8.360 nan 0.000 0.417 956 F N 3.015 123.004 119.950 0.065 0.000 2.480 956 F HA 0.347 4.874 4.527 0.001 0.000 0.329 956 F C -1.947 173.901 175.800 0.080 0.000 1.091 956 F CA -2.363 55.700 58.000 0.106 0.000 0.972 956 F CB 1.455 40.573 39.000 0.196 0.000 1.150 956 F HN 0.284 nan 8.300 nan 0.000 0.467 957 P HA 0.125 nan 4.420 nan 0.000 0.271 957 P C -0.149 177.243 177.300 0.154 0.000 1.218 957 P CA 0.101 63.298 63.100 0.162 0.000 0.780 957 P CB 1.028 32.800 31.700 0.121 0.000 0.901 958 A N 2.845 125.727 122.820 0.103 0.000 1.940 958 A HA -0.214 4.107 4.320 0.001 0.000 0.219 958 A C 2.025 179.632 177.584 0.038 0.000 1.176 958 A CA 1.554 53.636 52.037 0.075 0.000 0.631 958 A CB -1.258 17.776 19.000 0.056 0.000 0.814 958 A HN 0.505 nan 8.150 nan 0.000 0.446 959 M N -1.177 118.439 119.600 0.027 0.000 2.108 959 M HA -0.139 4.341 4.480 0.001 0.000 0.261 959 M C 2.066 178.315 176.300 -0.085 0.000 1.066 959 M CA 1.551 56.843 55.300 -0.014 0.000 1.107 959 M CB -0.895 31.707 32.600 0.005 0.000 1.356 959 M HN 0.387 nan 8.290 nan 0.000 0.406 960 L N -0.714 120.467 121.223 -0.069 0.000 2.005 960 L HA -0.135 4.206 4.340 0.001 0.000 0.207 960 L C 2.426 179.156 176.870 -0.234 0.000 1.072 960 L CA 1.169 55.895 54.840 -0.190 0.000 0.744 960 L CB -1.088 40.997 42.059 0.044 0.000 0.895 960 L HN 0.032 nan 8.230 nan 0.000 0.433 961 V N -0.613 119.271 119.914 -0.050 0.000 2.380 961 V HA -0.355 3.765 4.120 0.001 0.000 0.251 961 V C 2.562 178.590 176.094 -0.109 0.000 1.063 961 V CA 1.922 64.221 62.300 -0.003 0.000 1.055 961 V CB -0.459 31.472 31.823 0.180 0.000 0.657 961 V HN 0.468 nan 8.190 nan 0.000 0.455 962 E N 0.003 120.148 120.200 -0.091 0.000 2.038 962 E HA -0.198 4.153 4.350 0.001 0.000 0.195 962 E C 2.018 178.524 176.600 -0.156 0.000 1.000 962 E CA 1.800 58.146 56.400 -0.090 0.000 0.803 962 E CB -0.217 29.446 29.700 -0.061 0.000 0.750 962 E HN 0.596 nan 8.360 nan 0.000 0.448 963 I N 0.286 120.710 120.570 -0.243 0.000 2.090 963 I HA -0.273 3.897 4.170 0.001 0.000 0.236 963 I C 2.310 178.242 176.117 -0.309 0.000 1.064 963 I CA 1.130 62.254 61.300 -0.293 0.000 1.324 963 I CB -0.385 37.306 38.000 -0.515 0.000 1.044 963 I HN 0.164 nan 8.210 nan 0.000 0.399 964 I N 0.295 120.588 120.570 -0.462 0.000 2.185 964 I HA -0.373 3.798 4.170 0.001 0.000 0.246 964 I C 2.769 178.615 176.117 -0.452 0.000 1.088 964 I CA 1.701 62.731 61.300 -0.450 0.000 1.347 964 I CB -0.514 36.924 38.000 -0.937 0.000 1.041 964 I HN 0.280 nan 8.210 nan 0.000 0.415 965 S N 0.209 115.646 115.700 -0.437 0.000 2.399 965 S HA -0.250 4.221 4.470 0.001 0.000 0.231 965 S C 1.672 176.184 174.600 -0.146 0.000 1.022 965 S CA 2.104 60.182 58.200 -0.204 0.000 0.983 965 S CB -0.235 62.936 63.200 -0.049 0.000 0.803 965 S HN 0.510 nan 8.310 nan 0.000 0.480 966 D N 0.123 120.440 120.400 -0.138 0.000 2.216 966 D HA -0.029 4.612 4.640 0.001 0.000 0.208 966 D C 2.115 178.344 176.300 -0.117 0.000 0.960 966 D CA 0.963 54.907 54.000 -0.093 0.000 0.861 966 D CB -0.295 40.474 40.800 -0.051 0.000 0.985 966 D HN 0.586 nan 8.370 nan 0.000 0.493 967 Q N 0.048 119.771 119.800 -0.129 0.000 2.187 967 Q HA -0.081 4.259 4.340 0.001 0.000 0.199 967 Q C 2.260 178.125 176.000 -0.226 0.000 0.957 967 Q CA 0.554 56.277 55.803 -0.133 0.000 0.857 967 Q CB -0.176 28.573 28.738 0.017 0.000 0.929 967 Q HN 0.406 nan 8.270 nan 0.000 0.453 968 L N 1.583 122.568 121.223 -0.396 0.000 2.013 968 L HA -0.129 4.211 4.340 0.001 0.000 0.212 968 L C -0.776 175.757 176.870 -0.561 0.000 1.073 968 L CA 1.760 56.046 54.840 -0.923 0.000 0.753 968 L CB -0.945 40.613 42.059 -0.835 0.000 0.890 968 L HN 0.246 nan 8.230 nan 0.000 0.432 969 P HA -0.198 nan 4.420 nan 0.000 0.213 969 P C 1.167 178.366 177.300 -0.169 0.000 1.170 969 P CA 1.667 64.645 63.100 -0.203 0.000 0.889 969 P CB -0.137 31.483 31.700 -0.134 0.000 0.782 970 K N -0.343 119.961 120.400 -0.160 0.000 2.127 970 K HA -0.111 4.210 4.320 0.001 0.000 0.208 970 K C 2.166 178.685 176.600 -0.134 0.000 1.047 970 K CA 1.375 57.579 56.287 -0.139 0.000 0.927 970 K CB -0.806 31.582 32.500 -0.188 0.000 0.716 970 K HN 0.031 nan 8.250 nan 0.000 0.450 971 V N 1.402 121.225 119.914 -0.151 0.000 2.273 971 V HA -0.182 3.939 4.120 0.001 0.000 0.242 971 V C 1.816 177.889 176.094 -0.036 0.000 1.035 971 V CA 1.629 63.892 62.300 -0.061 0.000 1.013 971 V CB -0.332 31.535 31.823 0.073 0.000 0.652 971 V HN 0.295 nan 8.190 nan 0.000 0.452 972 E N -0.000 120.146 120.200 -0.089 0.000 2.333 972 E HA -0.166 4.185 4.350 0.001 0.000 0.198 972 E C 1.923 178.502 176.600 -0.035 0.000 1.007 972 E CA 1.217 57.589 56.400 -0.047 0.000 0.845 972 E CB -0.104 29.541 29.700 -0.090 0.000 0.766 972 E HN 0.486 nan 8.360 nan 0.000 0.507 973 S N -0.906 114.764 115.700 -0.050 0.000 2.557 973 S HA 0.190 4.661 4.470 0.001 0.000 0.223 973 S C 1.337 175.925 174.600 -0.019 0.000 0.969 973 S CA 0.524 58.704 58.200 -0.033 0.000 0.927 973 S CB 0.123 63.298 63.200 -0.041 0.000 0.806 973 S HN 0.400 nan 8.310 nan 0.000 0.489 974 G N 0.503 109.294 108.800 -0.014 0.000 2.175 974 G HA2 -0.453 3.508 3.960 0.001 0.000 0.265 974 G HA3 -0.453 3.508 3.960 0.001 0.000 0.265 974 G C 0.838 175.736 174.900 -0.003 0.000 0.979 974 G CA 0.971 46.069 45.100 -0.002 0.000 0.663 974 G HN 0.944 nan 8.290 nan 0.000 0.533 975 N N -0.119 118.573 118.700 -0.015 0.000 2.430 975 N HA 0.429 5.169 4.740 0.001 0.000 0.186 975 N C 1.502 177.028 175.510 0.026 0.000 1.032 975 N CA 2.114 55.166 53.050 0.002 0.000 0.893 975 N CB -0.152 38.330 38.487 -0.007 0.000 0.957 975 N HN 1.959 nan 8.380 nan 0.000 0.442 976 A N -0.636 122.179 122.820 -0.008 0.000 2.304 976 A HA 0.596 4.917 4.320 0.001 0.000 0.271 976 A C 0.368 177.969 177.584 0.028 0.000 1.091 976 A CA -0.290 51.756 52.037 0.015 0.000 0.812 976 A CB 0.497 19.464 19.000 -0.056 0.000 1.056 976 A HN 0.386 nan 8.150 nan 0.000 0.489 977 K N 1.891 122.311 120.400 0.034 0.000 2.716 977 K HA 0.366 4.687 4.320 0.001 0.000 0.249 977 K C -3.111 173.425 176.600 -0.107 0.000 1.004 977 K CA -1.514 54.762 56.287 -0.018 0.000 0.968 977 K CB 1.906 34.405 32.500 -0.002 0.000 1.214 977 K HN 0.394 nan 8.250 nan 0.000 0.476 978 P HA 0.215 nan 4.420 nan 0.000 0.275 978 P C -0.754 176.186 177.300 -0.600 0.000 1.228 978 P CA -0.375 62.323 63.100 -0.670 0.000 0.786 978 P CB 0.773 31.690 31.700 -1.305 0.000 0.927 979 L N 3.361 124.283 121.223 -0.502 0.000 2.282 979 L HA 0.421 4.762 4.340 0.001 0.000 0.288 979 L C -0.419 176.159 176.870 -0.487 0.000 1.033 979 L CA -0.659 53.977 54.840 -0.339 0.000 0.807 979 L CB 0.501 42.446 42.059 -0.191 0.000 1.209 979 L HN 0.386 nan 8.230 nan 0.000 0.423 980 Y N 1.477 121.701 120.300 -0.127 0.000 2.446 980 Y HA 0.285 4.837 4.550 0.002 0.000 0.338 980 Y C 0.507 176.257 175.900 -0.249 0.000 1.055 980 Y CA -0.470 57.575 58.100 -0.092 0.000 1.101 980 Y CB 1.363 39.831 38.460 0.012 0.000 1.221 980 Y HN 0.358 nan 8.280 nan 0.000 0.460 981 F N -0.032 119.884 119.950 -0.056 0.000 2.512 981 F HA 0.024 4.551 4.527 0.001 0.000 0.296 981 F C 0.797 176.177 175.800 -0.700 0.000 1.110 981 F CA 0.837 58.582 58.000 -0.424 0.000 1.446 981 F CB 0.159 38.779 39.000 -0.634 0.000 1.092 981 F HN 0.468 nan 8.300 nan 0.000 0.554 982 H N 0.000 119.247 119.070 0.294 0.000 2.539 982 H HA 0.000 4.557 4.556 0.001 0.000 0.296 982 H CA 0.000 56.173 56.048 0.209 0.000 1.023 982 H CB 0.000 29.895 29.762 0.222 0.000 1.292 982 H HN 0.000 nan 8.280 nan 0.000 0.496