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 3gn4_1_A DATA FIRST_RESID 771 DATA SEQUENCE KSDPDHLAEL VKRVNHWLIC SRWKKVQWCS LSVIKLKNKI KYRAEACIKM DATA SEQUENCE QKTIRMWLCK RRHKPRIDGL VKVGTLKKRX XXXXXXXXXX XXXKQEMSKQ DATA SEQUENCE VKDLEISIDA LMAKIKSTMM TREQIQKEYD ALVKSSAVLL SAL 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 771 K HA 0.000 nan 4.320 nan 0.000 0.191 771 K C 0.000 176.592 176.600 -0.013 0.000 0.988 771 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 771 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 772 S N 0.327 116.021 115.700 -0.011 0.000 2.559 772 S HA 0.327 4.795 4.470 -0.004 0.000 0.226 772 S C 0.612 175.207 174.600 -0.007 0.000 1.030 772 S CA 0.674 58.868 58.200 -0.009 0.000 0.956 772 S CB 0.147 63.342 63.200 -0.008 0.000 0.900 772 S HN 0.811 nan 8.310 nan 0.000 0.510 773 D N 1.923 122.318 120.400 -0.007 0.000 2.449 773 D HA 0.196 4.834 4.640 -0.004 0.000 0.236 773 D C -1.696 174.601 176.300 -0.004 0.000 1.149 773 D CA -1.243 52.754 54.000 -0.005 0.000 0.878 773 D CB 1.222 42.019 40.800 -0.005 0.000 1.198 773 D HN -0.000 nan 8.370 nan 0.000 0.446 774 P HA -0.017 nan 4.420 nan 0.000 0.225 774 P C 0.283 177.583 177.300 -0.001 0.000 1.156 774 P CA 0.618 63.717 63.100 -0.002 0.000 0.787 774 P CB 0.332 32.032 31.700 -0.001 0.000 0.802 775 D N -1.791 118.608 120.400 -0.001 0.000 2.149 775 D HA -0.125 4.512 4.640 -0.004 0.000 0.206 775 D C 2.214 178.513 176.300 -0.002 0.000 0.967 775 D CA 1.628 55.627 54.000 -0.001 0.000 0.848 775 D CB -1.024 39.775 40.800 -0.001 0.000 0.998 775 D HN 0.242 nan 8.370 nan 0.000 0.474 776 H N 1.343 120.410 119.070 -0.004 0.000 2.353 776 H HA 0.004 4.557 4.556 -0.004 0.000 0.298 776 H C 2.456 177.780 175.328 -0.006 0.000 1.103 776 H CA 1.542 57.586 56.048 -0.006 0.000 1.293 776 H CB -1.038 28.719 29.762 -0.008 0.000 1.372 776 H HN 0.076 nan 8.280 nan 0.000 0.501 777 L N -0.060 121.160 121.223 -0.005 0.000 2.201 777 L HA -0.075 4.262 4.340 -0.004 0.000 0.212 777 L C 3.223 180.093 176.870 -0.000 0.000 1.105 777 L CA 0.916 55.753 54.840 -0.005 0.000 0.775 777 L CB -0.425 41.631 42.059 -0.005 0.000 0.913 777 L HN 0.685 nan 8.230 nan 0.000 0.440 778 A N 0.103 122.924 122.820 0.002 0.000 1.930 778 A HA -0.136 4.181 4.320 -0.004 0.000 0.215 778 A C 2.421 180.011 177.584 0.009 0.000 1.176 778 A CA 1.507 53.549 52.037 0.007 0.000 0.632 778 A CB -0.612 18.392 19.000 0.007 0.000 0.819 778 A HN 0.407 nan 8.150 nan 0.000 0.445 779 E N -0.022 120.181 120.200 0.005 0.000 2.058 779 E HA -0.194 4.153 4.350 -0.004 0.000 0.194 779 E C 1.962 178.566 176.600 0.006 0.000 0.997 779 E CA 1.673 58.075 56.400 0.004 0.000 0.801 779 E CB -1.075 28.624 29.700 -0.003 0.000 0.746 779 E HN 0.630 nan 8.360 nan 0.000 0.450 780 L N 0.479 121.702 121.223 0.000 0.000 1.990 780 L HA -0.166 4.171 4.340 -0.004 0.000 0.213 780 L C 2.681 179.558 176.870 0.011 0.000 1.072 780 L CA 2.171 57.009 54.840 -0.004 0.000 0.755 780 L CB -0.547 41.503 42.059 -0.014 0.000 0.889 780 L HN 0.259 nan 8.230 nan 0.000 0.432 781 V N -0.615 119.309 119.914 0.017 0.000 2.594 781 V HA -0.293 3.824 4.120 -0.004 0.000 0.253 781 V C 2.698 178.824 176.094 0.053 0.000 1.069 781 V CA 1.805 64.123 62.300 0.031 0.000 1.082 781 V CB -0.754 31.085 31.823 0.026 0.000 0.680 781 V HN 0.401 nan 8.190 nan 0.000 0.469 782 K N -0.580 119.849 120.400 0.049 0.000 2.031 782 K HA -0.064 4.253 4.320 -0.004 0.000 0.205 782 K C 2.273 178.935 176.600 0.103 0.000 1.049 782 K CA 1.297 57.624 56.287 0.067 0.000 0.939 782 K CB -0.434 32.092 32.500 0.043 0.000 0.717 782 K HN 0.555 nan 8.250 nan 0.000 0.438 783 R N 0.122 120.668 120.500 0.077 0.000 2.081 783 R HA -0.050 4.288 4.340 -0.004 0.000 0.235 783 R C 2.378 178.802 176.300 0.207 0.000 1.131 783 R CA 1.518 57.683 56.100 0.108 0.000 0.960 783 R CB -0.677 29.648 30.300 0.042 0.000 0.856 783 R HN 0.106 nan 8.270 nan 0.000 0.436 784 V N 1.537 121.531 119.914 0.133 0.000 2.358 784 V HA -0.233 3.884 4.120 -0.004 0.000 0.246 784 V C 1.727 177.974 176.094 0.255 0.000 1.047 784 V CA 1.664 64.056 62.300 0.153 0.000 1.035 784 V CB -0.497 31.353 31.823 0.045 0.000 0.658 784 V HN 0.353 nan 8.190 nan 0.000 0.452 785 N N -0.132 118.682 118.700 0.191 0.000 2.166 785 N HA -0.198 4.539 4.740 -0.004 0.000 0.186 785 N C 1.806 177.441 175.510 0.208 0.000 1.019 785 N CA 1.921 55.077 53.050 0.175 0.000 0.856 785 N CB -0.445 38.116 38.487 0.123 0.000 0.993 785 N HN 0.811 nan 8.380 nan 0.000 0.426 786 H N -1.232 117.929 119.070 0.151 0.000 2.326 786 H HA -0.140 4.414 4.556 -0.004 0.000 0.301 786 H C 2.182 177.626 175.328 0.193 0.000 1.081 786 H CA 2.001 58.138 56.048 0.149 0.000 1.334 786 H CB -0.604 29.236 29.762 0.130 0.000 1.385 786 H HN 0.320 nan 8.280 nan 0.000 0.504 787 W N 1.219 122.558 121.300 0.066 0.000 2.338 787 W HA -0.217 4.440 4.660 -0.004 0.000 0.304 787 W C 1.805 178.296 176.519 -0.046 0.000 1.212 787 W CA 2.083 59.427 57.345 -0.001 0.000 1.264 787 W CB -0.355 29.166 29.460 0.102 0.000 1.142 787 W HN 0.272 nan 8.180 nan 0.000 0.512 788 L N 0.049 121.401 121.223 0.216 0.000 2.017 788 L HA -0.257 4.080 4.340 -0.004 0.000 0.208 788 L C 2.435 179.234 176.870 -0.118 0.000 1.073 788 L CA 1.647 56.504 54.840 0.027 0.000 0.745 788 L CB -0.951 41.202 42.059 0.156 0.000 0.894 788 L HN 0.044 nan 8.230 nan 0.000 0.432 789 I N -0.723 119.808 120.570 -0.064 0.000 2.179 789 I HA -0.332 3.835 4.170 -0.004 0.000 0.242 789 I C 2.520 178.619 176.117 -0.029 0.000 1.088 789 I CA 1.134 62.406 61.300 -0.047 0.000 1.357 789 I CB -0.432 37.574 38.000 0.010 0.000 1.051 789 I HN 0.364 nan 8.210 nan 0.000 0.409 790 C N 0.153 119.347 119.300 -0.176 0.000 2.430 790 C HA -0.085 4.372 4.460 -0.004 0.000 0.288 790 C C 2.918 177.803 174.990 -0.175 0.000 1.448 790 C CA 0.945 59.870 59.018 -0.156 0.000 1.784 790 C CB -1.257 26.285 27.740 -0.330 0.000 1.776 790 C HN 0.477 nan 8.230 nan 0.000 0.547 791 S N -0.524 114.988 115.700 -0.313 0.000 2.483 791 S HA 0.005 4.472 4.470 -0.004 0.000 0.221 791 S C 1.965 176.472 174.600 -0.155 0.000 1.030 791 S CA 0.147 58.139 58.200 -0.347 0.000 0.925 791 S CB -0.124 62.685 63.200 -0.652 0.000 0.795 791 S HN 0.617 nan 8.310 nan 0.000 0.511 792 R N -0.114 120.314 120.500 -0.120 0.000 2.092 792 R HA -0.041 4.297 4.340 -0.004 0.000 0.231 792 R C 1.786 178.044 176.300 -0.069 0.000 1.119 792 R CA 1.186 57.218 56.100 -0.113 0.000 0.970 792 R CB -0.125 30.077 30.300 -0.163 0.000 0.864 792 R HN 0.440 nan 8.270 nan 0.000 0.440 793 W N 0.964 122.215 121.300 -0.082 0.000 2.354 793 W HA -0.165 4.492 4.660 -0.004 0.000 0.315 793 W C 2.186 178.707 176.519 0.003 0.000 1.206 793 W CA 1.188 58.506 57.345 -0.045 0.000 1.290 793 W CB 0.023 29.449 29.460 -0.057 0.000 1.152 793 W HN 0.006 nan 8.180 nan 0.000 0.489 794 K N 0.201 120.767 120.400 0.277 0.000 2.211 794 K HA -0.194 4.124 4.320 -0.004 0.000 0.203 794 K C 1.866 178.633 176.600 0.279 0.000 1.050 794 K CA 1.283 57.758 56.287 0.314 0.000 0.945 794 K CB -0.292 32.321 32.500 0.189 0.000 0.732 794 K HN 0.101 nan 8.250 nan 0.000 0.451 795 K N 1.300 121.770 120.400 0.115 0.000 2.026 795 K HA -0.151 4.167 4.320 -0.004 0.000 0.208 795 K C 2.033 178.697 176.600 0.108 0.000 1.048 795 K CA 1.704 58.036 56.287 0.074 0.000 0.929 795 K CB 0.031 32.530 32.500 -0.002 0.000 0.713 795 K HN 0.113 nan 8.250 nan 0.000 0.439 796 V N -1.446 118.517 119.914 0.083 0.000 2.649 796 V HA -0.102 4.015 4.120 -0.004 0.000 0.248 796 V C 1.958 178.112 176.094 0.100 0.000 1.054 796 V CA 0.970 63.305 62.300 0.057 0.000 1.073 796 V CB -0.579 31.231 31.823 -0.021 0.000 0.699 796 V HN 0.288 nan 8.190 nan 0.000 0.463 797 Q N -0.473 119.425 119.800 0.164 0.000 2.050 797 Q HA -0.155 4.183 4.340 -0.004 0.000 0.202 797 Q C 1.977 177.981 176.000 0.006 0.000 0.980 797 Q CA 2.412 58.270 55.803 0.092 0.000 0.840 797 Q CB -0.316 28.480 28.738 0.096 0.000 0.898 797 Q HN 0.770 nan 8.270 nan 0.000 0.424 798 W N -0.152 121.162 121.300 0.024 0.000 2.402 798 W HA -0.135 4.523 4.660 -0.004 0.000 0.286 798 W C 2.462 178.983 176.519 0.002 0.000 1.221 798 W CA 0.376 57.724 57.345 0.007 0.000 1.257 798 W CB -0.639 28.820 29.460 -0.002 0.000 1.120 798 W HN 0.273 nan 8.180 nan 0.000 0.551 799 C N -0.612 118.804 119.300 0.193 0.000 2.440 799 C HA -0.161 4.297 4.460 -0.004 0.000 0.278 799 C C 3.075 178.098 174.990 0.055 0.000 1.295 799 C CA 1.845 60.926 59.018 0.105 0.000 1.738 799 C CB -1.426 26.357 27.740 0.072 0.000 1.987 799 C HN 0.312 nan 8.230 nan 0.000 0.492 800 S N -0.063 115.656 115.700 0.032 0.000 2.368 800 S HA -0.169 4.299 4.470 -0.004 0.000 0.225 800 S C 1.789 176.372 174.600 -0.028 0.000 1.030 800 S CA 1.646 59.844 58.200 -0.002 0.000 0.999 800 S CB -0.512 62.681 63.200 -0.011 0.000 0.844 800 S HN 0.644 nan 8.310 nan 0.000 0.459 801 L N 1.391 122.578 121.223 -0.060 0.000 2.201 801 L HA 0.104 4.441 4.340 -0.004 0.000 0.212 801 L C 2.209 179.067 176.870 -0.020 0.000 1.105 801 L CA 1.694 56.478 54.840 -0.093 0.000 0.775 801 L CB -0.783 41.137 42.059 -0.231 0.000 0.913 801 L HN 0.225 nan 8.230 nan 0.000 0.440 802 S N -1.260 114.458 115.700 0.031 0.000 2.357 802 S HA -0.120 4.347 4.470 -0.004 0.000 0.221 802 S C 1.947 176.558 174.600 0.019 0.000 1.031 802 S CA 1.282 59.508 58.200 0.043 0.000 0.982 802 S CB -0.374 62.867 63.200 0.068 0.000 0.853 802 S HN 0.314 nan 8.310 nan 0.000 0.458 803 V N 2.814 122.737 119.914 0.014 0.000 2.287 803 V HA -0.194 3.924 4.120 -0.004 0.000 0.248 803 V C 2.212 178.304 176.094 -0.002 0.000 1.053 803 V CA 1.380 63.683 62.300 0.006 0.000 1.027 803 V CB -0.654 31.172 31.823 0.005 0.000 0.646 803 V HN 0.393 nan 8.190 nan 0.000 0.447 804 I N -0.040 120.523 120.570 -0.012 0.000 2.099 804 I HA -0.261 3.906 4.170 -0.004 0.000 0.239 804 I C 2.430 178.537 176.117 -0.018 0.000 1.066 804 I CA 1.794 63.082 61.300 -0.019 0.000 1.324 804 I CB -1.378 36.601 38.000 -0.036 0.000 1.037 804 I HN 0.357 nan 8.210 nan 0.000 0.401 805 K N 0.405 120.793 120.400 -0.020 0.000 2.063 805 K HA -0.159 4.159 4.320 -0.004 0.000 0.208 805 K C 2.210 178.798 176.600 -0.019 0.000 1.048 805 K CA 1.213 57.485 56.287 -0.025 0.000 0.928 805 K CB -0.264 32.224 32.500 -0.019 0.000 0.713 805 K HN 0.284 nan 8.250 nan 0.000 0.442 806 L N 1.189 122.409 121.223 -0.005 0.000 2.046 806 L HA -0.200 4.138 4.340 -0.004 0.000 0.208 806 L C 2.660 179.534 176.870 0.007 0.000 1.077 806 L CA 1.123 55.964 54.840 0.002 0.000 0.747 806 L CB -0.530 41.535 42.059 0.009 0.000 0.896 806 L HN 0.162 nan 8.230 nan 0.000 0.432 807 K N 0.643 121.046 120.400 0.006 0.000 2.074 807 K HA -0.216 4.101 4.320 -0.004 0.000 0.209 807 K C 1.688 178.299 176.600 0.018 0.000 1.048 807 K CA 1.773 58.066 56.287 0.011 0.000 0.926 807 K CB -0.193 32.310 32.500 0.005 0.000 0.713 807 K HN 0.336 nan 8.250 nan 0.000 0.444 808 N N 1.056 119.762 118.700 0.010 0.000 2.354 808 N HA -0.108 4.630 4.740 -0.004 0.000 0.179 808 N C 1.615 177.151 175.510 0.044 0.000 1.021 808 N CA 0.798 53.860 53.050 0.021 0.000 0.887 808 N CB -0.133 38.350 38.487 -0.006 0.000 0.974 808 N HN 0.155 nan 8.380 nan 0.000 0.437 809 K N 1.412 121.822 120.400 0.016 0.000 2.097 809 K HA 0.116 4.434 4.320 -0.004 0.000 0.205 809 K C 1.799 178.470 176.600 0.118 0.000 1.050 809 K CA 0.710 57.023 56.287 0.044 0.000 0.938 809 K CB -0.296 32.208 32.500 0.006 0.000 0.718 809 K HN 0.124 nan 8.250 nan 0.000 0.442 810 I N 0.209 120.823 120.570 0.074 0.000 2.226 810 I HA -0.292 3.876 4.170 -0.004 0.000 0.245 810 I C 2.346 178.509 176.117 0.077 0.000 1.100 810 I CA 1.373 62.713 61.300 0.067 0.000 1.374 810 I CB -0.245 37.780 38.000 0.042 0.000 1.057 810 I HN 0.107 nan 8.210 nan 0.000 0.413 811 K N 0.132 120.583 120.400 0.084 0.000 2.228 811 K HA -0.181 4.136 4.320 -0.004 0.000 0.202 811 K C 2.071 178.735 176.600 0.107 0.000 1.051 811 K CA 0.843 57.175 56.287 0.076 0.000 0.960 811 K CB -0.727 31.810 32.500 0.061 0.000 0.743 811 K HN 0.545 nan 8.250 nan 0.000 0.458 812 Y N 0.777 121.078 120.300 0.002 0.000 2.184 812 Y HA 0.033 4.581 4.550 -0.004 0.000 0.290 812 Y C 2.312 178.214 175.900 0.003 0.000 1.129 812 Y CA 1.839 59.940 58.100 0.002 0.000 1.144 812 Y CB 0.010 38.472 38.460 0.003 0.000 0.995 812 Y HN 0.093 nan 8.280 nan 0.000 0.513 813 R N -0.081 120.502 120.500 0.138 0.000 2.115 813 R HA -0.076 4.262 4.340 -0.004 0.000 0.230 813 R C 2.464 178.749 176.300 -0.025 0.000 1.111 813 R CA 0.957 57.072 56.100 0.025 0.000 0.976 813 R CB -0.425 29.933 30.300 0.098 0.000 0.870 813 R HN 0.455 nan 8.270 nan 0.000 0.445 814 A N 1.213 124.034 122.820 0.002 0.000 1.898 814 A HA -0.169 4.149 4.320 -0.004 0.000 0.216 814 A C 1.828 179.393 177.584 -0.033 0.000 1.181 814 A CA 1.240 53.272 52.037 -0.008 0.000 0.620 814 A CB -0.260 18.744 19.000 0.008 0.000 0.819 814 A HN 0.284 nan 8.150 nan 0.000 0.442 815 E N -0.214 119.958 120.200 -0.047 0.000 2.110 815 E HA -0.102 4.245 4.350 -0.004 0.000 0.193 815 E C 2.193 178.735 176.600 -0.096 0.000 0.988 815 E CA 0.958 57.321 56.400 -0.062 0.000 0.804 815 E CB -0.239 29.425 29.700 -0.060 0.000 0.745 815 E HN 0.628 nan 8.360 nan 0.000 0.458 816 A N 0.611 123.338 122.820 -0.155 0.000 1.930 816 A HA -0.137 4.180 4.320 -0.004 0.000 0.215 816 A C 2.322 179.849 177.584 -0.095 0.000 1.176 816 A CA 0.903 52.842 52.037 -0.164 0.000 0.632 816 A CB -0.860 17.983 19.000 -0.261 0.000 0.819 816 A HN 0.466 nan 8.150 nan 0.000 0.445 817 C N -0.056 119.201 119.300 -0.071 0.000 2.432 817 C HA -0.101 4.356 4.460 -0.004 0.000 0.277 817 C C 2.516 177.490 174.990 -0.028 0.000 1.249 817 C CA 1.253 60.247 59.018 -0.039 0.000 1.725 817 C CB -1.363 26.363 27.740 -0.024 0.000 2.028 817 C HN 0.593 nan 8.230 nan 0.000 0.477 818 I N 0.716 121.270 120.570 -0.027 0.000 2.286 818 I HA -0.190 3.977 4.170 -0.004 0.000 0.248 818 I C 2.626 178.733 176.117 -0.016 0.000 1.115 818 I CA 1.590 62.880 61.300 -0.016 0.000 1.392 818 I CB -0.556 37.435 38.000 -0.014 0.000 1.065 818 I HN 0.426 nan 8.210 nan 0.000 0.418 819 K N 0.427 120.810 120.400 -0.030 0.000 2.148 819 K HA -0.114 4.204 4.320 -0.004 0.000 0.204 819 K C 2.110 178.698 176.600 -0.020 0.000 1.050 819 K CA 1.359 57.630 56.287 -0.027 0.000 0.942 819 K CB -0.114 32.360 32.500 -0.043 0.000 0.724 819 K HN 0.320 nan 8.250 nan 0.000 0.446 820 M N 0.606 120.192 119.600 -0.024 0.000 2.156 820 M HA -0.149 4.328 4.480 -0.004 0.000 0.264 820 M C 2.160 178.463 176.300 0.005 0.000 1.067 820 M CA 1.554 56.844 55.300 -0.018 0.000 1.131 820 M CB -0.194 32.391 32.600 -0.025 0.000 1.368 820 M HN 0.067 nan 8.290 nan 0.000 0.416 821 Q N 0.936 120.740 119.800 0.007 0.000 2.061 821 Q HA -0.222 4.115 4.340 -0.004 0.000 0.204 821 Q C 2.070 178.091 176.000 0.036 0.000 0.984 821 Q CA 1.906 57.723 55.803 0.023 0.000 0.846 821 Q CB -0.361 28.386 28.738 0.015 0.000 0.902 821 Q HN 0.569 nan 8.270 nan 0.000 0.421 822 K N -0.149 120.267 120.400 0.026 0.000 2.097 822 K HA -0.051 4.267 4.320 -0.004 0.000 0.205 822 K C 1.874 178.505 176.600 0.051 0.000 1.050 822 K CA 1.694 58.001 56.287 0.033 0.000 0.938 822 K CB -0.361 32.151 32.500 0.020 0.000 0.718 822 K HN -0.033 nan 8.250 nan 0.000 0.442 823 T N 1.733 116.315 114.554 0.046 0.000 2.881 823 T HA -0.000 4.347 4.350 -0.004 0.000 0.270 823 T C 1.881 176.658 174.700 0.128 0.000 1.068 823 T CA 1.108 63.246 62.100 0.064 0.000 1.131 823 T CB -0.138 68.745 68.868 0.025 0.000 0.871 823 T HN 0.196 nan 8.240 nan 0.000 0.479 824 I N 0.351 120.999 120.570 0.129 0.000 2.333 824 I HA -0.074 4.094 4.170 -0.004 0.000 0.246 824 I C 2.791 179.047 176.117 0.232 0.000 1.106 824 I CA 0.976 62.419 61.300 0.237 0.000 1.411 824 I CB -0.221 37.881 38.000 0.170 0.000 1.082 824 I HN 0.078 nan 8.210 nan 0.000 0.420 825 R N 0.243 120.817 120.500 0.123 0.000 2.091 825 R HA -0.204 4.133 4.340 -0.004 0.000 0.238 825 R C 2.346 178.684 176.300 0.063 0.000 1.136 825 R CA 1.539 57.682 56.100 0.072 0.000 0.959 825 R CB -0.384 29.945 30.300 0.047 0.000 0.856 825 R HN 0.374 nan 8.270 nan 0.000 0.437 826 M N -0.088 119.567 119.600 0.092 0.000 2.067 826 M HA -0.200 4.278 4.480 -0.004 0.000 0.260 826 M C 2.052 178.414 176.300 0.104 0.000 1.069 826 M CA 1.813 57.164 55.300 0.086 0.000 1.117 826 M CB -0.593 32.062 32.600 0.091 0.000 1.334 826 M HN 0.272 nan 8.290 nan 0.000 0.407 827 W N 1.666 122.962 121.300 -0.007 0.000 2.335 827 W HA -0.206 4.452 4.660 -0.002 0.000 0.311 827 W C 1.907 178.412 176.519 -0.023 0.000 1.213 827 W CA 1.758 59.095 57.345 -0.013 0.000 1.274 827 W CB -0.814 28.638 29.460 -0.014 0.000 1.148 827 W HN 0.246 nan 8.180 nan 0.000 0.498 828 L N 0.102 121.096 121.223 -0.382 0.000 2.079 828 L HA -0.274 4.064 4.340 -0.004 0.000 0.210 828 L C 2.752 179.348 176.870 -0.456 0.000 1.081 828 L CA 1.609 56.061 54.840 -0.647 0.000 0.752 828 L CB -1.132 40.753 42.059 -0.290 0.000 0.896 828 L HN 0.302 nan 8.230 nan 0.000 0.433 829 C N 0.077 119.229 119.300 -0.247 0.000 2.518 829 C HA -0.140 4.318 4.460 -0.004 0.000 0.279 829 C C 2.966 177.847 174.990 -0.181 0.000 1.279 829 C CA 0.829 59.747 59.018 -0.167 0.000 1.703 829 C CB -0.419 27.313 27.740 -0.013 0.000 2.072 829 C HN 0.480 nan 8.230 nan 0.000 0.487 830 K N 0.800 121.133 120.400 -0.113 0.000 2.074 830 K HA -0.251 4.067 4.320 -0.004 0.000 0.209 830 K C 2.360 178.875 176.600 -0.141 0.000 1.048 830 K CA 2.163 58.412 56.287 -0.063 0.000 0.926 830 K CB -0.405 32.093 32.500 -0.003 0.000 0.713 830 K HN 0.699 nan 8.250 nan 0.000 0.444 831 R N 0.209 120.541 120.500 -0.280 0.000 2.235 831 R HA -0.065 4.272 4.340 -0.004 0.000 0.213 831 R C 2.139 178.275 176.300 -0.273 0.000 1.059 831 R CA 1.060 56.997 56.100 -0.271 0.000 0.997 831 R CB -0.150 29.898 30.300 -0.422 0.000 0.884 831 R HN 0.134 nan 8.270 nan 0.000 0.462 832 R N -0.727 119.544 120.500 -0.382 0.000 2.100 832 R HA -0.039 4.299 4.340 -0.004 0.000 0.220 832 R C 1.124 177.197 176.300 -0.378 0.000 1.091 832 R CA 1.120 56.946 56.100 -0.457 0.000 0.986 832 R CB 0.097 29.973 30.300 -0.708 0.000 0.888 832 R HN 0.411 nan 8.270 nan 0.000 0.444 833 H N -0.689 118.334 119.070 -0.079 0.000 2.681 833 H HA 0.102 4.657 4.556 -0.001 0.000 0.268 833 H C 1.456 176.759 175.328 -0.043 0.000 0.967 833 H CA 0.369 56.385 56.048 -0.054 0.000 1.233 833 H CB 0.296 30.029 29.762 -0.048 0.000 1.445 833 H HN 0.133 nan 8.280 nan 0.000 0.494 834 K N 1.425 121.856 120.400 0.051 0.000 2.063 834 K HA -0.080 4.237 4.320 -0.004 0.000 0.208 834 K C -0.805 175.802 176.600 0.011 0.000 1.048 834 K CA 1.099 57.403 56.287 0.027 0.000 0.928 834 K CB -0.513 31.994 32.500 0.011 0.000 0.713 834 K HN 0.171 nan 8.250 nan 0.000 0.442 835 P HA -0.191 nan 4.420 nan 0.000 0.216 835 P C 0.892 178.190 177.300 -0.004 0.000 1.150 835 P CA 1.498 64.591 63.100 -0.013 0.000 0.843 835 P CB -0.067 31.618 31.700 -0.024 0.000 0.787 836 R N -0.832 119.679 120.500 0.017 0.000 2.153 836 R HA 0.071 4.408 4.340 -0.004 0.000 0.218 836 R C 2.430 178.739 176.300 0.015 0.000 1.072 836 R CA 0.601 56.716 56.100 0.024 0.000 0.990 836 R CB -0.404 29.932 30.300 0.059 0.000 0.889 836 R HN 0.178 nan 8.270 nan 0.000 0.452 837 I N 0.273 120.853 120.570 0.017 0.000 2.277 837 I HA -0.209 3.958 4.170 -0.004 0.000 0.243 837 I C 1.367 177.481 176.117 -0.005 0.000 1.094 837 I CA 0.965 62.269 61.300 0.006 0.000 1.393 837 I CB -0.350 37.656 38.000 0.010 0.000 1.078 837 I HN 0.107 nan 8.210 nan 0.000 0.417 838 D N 1.438 121.832 120.400 -0.010 0.000 2.106 838 D HA -0.161 4.476 4.640 -0.004 0.000 0.191 838 D C 2.161 178.434 176.300 -0.045 0.000 0.997 838 D CA 1.775 55.759 54.000 -0.027 0.000 0.834 838 D CB -0.679 40.102 40.800 -0.032 0.000 0.956 838 D HN 0.374 nan 8.370 nan 0.000 0.448 839 G N 0.993 109.767 108.800 -0.043 0.000 2.491 839 G HA2 -0.266 3.691 3.960 -0.004 0.000 0.218 839 G HA3 -0.266 3.691 3.960 -0.004 0.000 0.218 839 G C 1.701 176.588 174.900 -0.022 0.000 1.180 839 G CA 0.885 45.953 45.100 -0.052 0.000 0.774 839 G HN 0.265 nan 8.290 nan 0.000 0.562 840 L N 0.607 121.827 121.223 -0.004 0.000 1.997 840 L HA -0.171 4.166 4.340 -0.004 0.000 0.216 840 L C 3.051 179.928 176.870 0.012 0.000 1.074 840 L CA 1.838 56.683 54.840 0.010 0.000 0.763 840 L CB -0.402 41.660 42.059 0.004 0.000 0.890 840 L HN 0.132 nan 8.230 nan 0.000 0.434 841 V N -0.234 119.679 119.914 -0.001 0.000 2.295 841 V HA -0.327 3.790 4.120 -0.004 0.000 0.246 841 V C 3.021 179.122 176.094 0.011 0.000 1.049 841 V CA 2.559 64.860 62.300 0.003 0.000 1.024 841 V CB -1.618 30.201 31.823 -0.007 0.000 0.648 841 V HN 0.622 nan 8.190 nan 0.000 0.447 842 K N -0.056 120.331 120.400 -0.023 0.000 2.044 842 K HA -0.224 4.093 4.320 -0.004 0.000 0.210 842 K C 2.208 178.898 176.600 0.150 0.000 1.049 842 K CA 2.206 58.472 56.287 -0.036 0.000 0.927 842 K CB -1.373 30.952 32.500 -0.291 0.000 0.713 842 K HN 0.381 nan 8.250 nan 0.000 0.443 843 V N 0.570 120.581 119.914 0.161 0.000 2.427 843 V HA -0.074 4.044 4.120 -0.004 0.000 0.248 843 V C 2.803 178.965 176.094 0.114 0.000 1.051 843 V CA 1.657 64.082 62.300 0.209 0.000 1.048 843 V CB -0.708 31.208 31.823 0.155 0.000 0.666 843 V HN 0.708 nan 8.190 nan 0.000 0.456 844 G N -1.066 107.778 108.800 0.073 0.000 2.422 844 G HA2 -0.260 3.697 3.960 -0.004 0.000 0.218 844 G HA3 -0.260 3.697 3.960 -0.004 0.000 0.218 844 G C 1.750 176.678 174.900 0.047 0.000 1.140 844 G CA 1.471 46.599 45.100 0.047 0.000 0.775 844 G HN 0.438 nan 8.290 nan 0.000 0.545 845 T N 0.279 114.870 114.554 0.061 0.000 2.732 845 T HA -0.032 4.315 4.350 -0.004 0.000 0.261 845 T C 2.343 177.080 174.700 0.061 0.000 1.040 845 T CA 1.208 63.341 62.100 0.056 0.000 1.145 845 T CB -0.295 68.609 68.868 0.059 0.000 0.866 845 T HN 0.189 nan 8.240 nan 0.000 0.427 846 L N 1.176 122.455 121.223 0.093 0.000 2.010 846 L HA -0.222 4.115 4.340 -0.004 0.000 0.219 846 L C 2.921 179.804 176.870 0.023 0.000 1.077 846 L CA 2.954 57.828 54.840 0.057 0.000 0.773 846 L CB -0.847 41.237 42.059 0.043 0.000 0.892 846 L HN 0.417 nan 8.230 nan 0.000 0.436 847 K N -0.002 120.414 120.400 0.025 0.000 2.044 847 K HA -0.263 4.054 4.320 -0.004 0.000 0.210 847 K C 2.322 178.929 176.600 0.011 0.000 1.049 847 K CA 2.798 59.092 56.287 0.012 0.000 0.927 847 K CB -1.742 30.767 32.500 0.015 0.000 0.713 847 K HN 0.614 nan 8.250 nan 0.000 0.443 848 K N 0.297 120.706 120.400 0.016 0.000 2.063 848 K HA 0.011 4.329 4.320 -0.004 0.000 0.208 848 K C 2.210 178.816 176.600 0.010 0.000 1.048 848 K CA 1.981 58.276 56.287 0.013 0.000 0.928 848 K CB -1.637 30.873 32.500 0.015 0.000 0.713 848 K HN 1.032 nan 8.250 nan 0.000 0.442 865 Q N 0.045 119.843 119.800 -0.003 0.000 2.250 865 Q HA 0.355 4.692 4.340 -0.004 0.000 0.200 865 Q C 2.196 178.194 176.000 -0.003 0.000 0.941 865 Q CA 2.158 57.959 55.803 -0.003 0.000 0.872 865 Q CB -0.436 28.300 28.738 -0.003 0.000 0.965 865 Q HN 1.105 nan 8.270 nan 0.000 0.480 866 E N -0.839 119.359 120.200 -0.003 0.000 2.127 866 E HA 0.291 4.638 4.350 -0.004 0.000 0.191 866 E C 2.318 178.915 176.600 -0.005 0.000 0.964 866 E CA 1.962 58.360 56.400 -0.004 0.000 0.832 866 E CB -0.899 28.799 29.700 -0.004 0.000 0.790 866 E HN 0.935 nan 8.360 nan 0.000 0.465 867 M N 0.347 119.944 119.600 -0.004 0.000 2.156 867 M HA 0.103 4.580 4.480 -0.004 0.000 0.264 867 M C 2.708 179.005 176.300 -0.005 0.000 1.067 867 M CA 2.486 57.783 55.300 -0.005 0.000 1.131 867 M CB -1.160 31.438 32.600 -0.005 0.000 1.368 867 M HN 0.455 nan 8.290 nan 0.000 0.416 868 S N 0.434 116.131 115.700 -0.005 0.000 2.356 868 S HA -0.125 4.342 4.470 -0.004 0.000 0.223 868 S C 2.462 177.059 174.600 -0.005 0.000 1.032 868 S CA 2.910 61.108 58.200 -0.005 0.000 1.005 868 S CB -0.527 62.671 63.200 -0.004 0.000 0.867 868 S HN 0.877 nan 8.310 nan 0.000 0.449 869 K N -0.040 120.357 120.400 -0.005 0.000 2.211 869 K HA -0.029 4.289 4.320 -0.004 0.000 0.204 869 K C 2.255 178.851 176.600 -0.006 0.000 1.047 869 K CA 1.922 58.206 56.287 -0.005 0.000 0.935 869 K CB -1.865 nan 32.500 nan 0.000 0.728 869 K HN 0.773 nan 8.250 nan 0.000 0.452 870 Q N -0.321 119.475 119.800 -0.007 0.000 2.269 870 Q HA 0.273 4.611 4.340 -0.004 0.000 0.201 870 Q C 2.405 178.399 176.000 -0.010 0.000 0.946 870 Q CA 1.294 57.092 55.803 -0.009 0.000 0.877 870 Q CB -0.235 28.498 28.738 -0.009 0.000 0.963 870 Q HN 0.440 nan 8.270 nan 0.000 0.472 871 V N 0.350 120.259 119.914 -0.009 0.000 2.575 871 V HA -0.016 4.102 4.120 -0.004 0.000 0.242 871 V C 2.981 179.069 176.094 -0.010 0.000 1.045 871 V CA 1.777 64.071 62.300 -0.011 0.000 1.065 871 V CB -0.030 31.787 31.823 -0.009 0.000 0.717 871 V HN 0.669 nan 8.190 nan 0.000 0.467 872 K N 0.403 120.799 120.400 -0.008 0.000 2.218 872 K HA -0.263 4.054 4.320 -0.004 0.000 0.205 872 K C 1.726 178.322 176.600 -0.008 0.000 1.046 872 K CA 2.300 58.583 56.287 -0.007 0.000 0.933 872 K CB -1.934 30.563 32.500 -0.005 0.000 0.728 872 K HN 0.769 nan 8.250 nan 0.000 0.454 873 D N 0.253 120.648 120.400 -0.009 0.000 2.310 873 D HA 0.141 4.778 4.640 -0.004 0.000 0.212 873 D C 1.981 178.274 176.300 -0.012 0.000 0.965 873 D CA 1.142 55.137 54.000 -0.009 0.000 0.879 873 D CB -0.178 40.616 40.800 -0.010 0.000 0.921 873 D HN 0.448 nan 8.370 nan 0.000 0.510 874 L N -0.860 120.354 121.223 -0.014 0.000 2.200 874 L HA 0.065 4.403 4.340 -0.004 0.000 0.200 874 L C 2.728 179.588 176.870 -0.016 0.000 1.072 874 L CA 0.922 55.751 54.840 -0.019 0.000 0.787 874 L CB -0.140 41.904 42.059 -0.024 0.000 0.957 874 L HN 0.287 nan 8.230 nan 0.000 0.459 875 E N 1.101 121.294 120.200 -0.012 0.000 2.065 875 E HA -0.328 4.020 4.350 -0.004 0.000 0.201 875 E C 2.257 178.853 176.600 -0.006 0.000 1.016 875 E CA 1.980 58.375 56.400 -0.008 0.000 0.818 875 E CB -0.144 29.553 29.700 -0.005 0.000 0.749 875 E HN 0.443 nan 8.360 nan 0.000 0.453 876 I N 0.425 120.991 120.570 -0.006 0.000 2.264 876 I HA -0.271 3.896 4.170 -0.004 0.000 0.248 876 I C 2.075 178.189 176.117 -0.005 0.000 1.111 876 I CA 1.338 62.636 61.300 -0.004 0.000 1.382 876 I CB -0.026 37.971 38.000 -0.005 0.000 1.060 876 I HN 0.100 nan 8.210 nan 0.000 0.418 877 S N 0.700 116.395 115.700 -0.008 0.000 2.406 877 S HA -0.055 4.413 4.470 -0.004 0.000 0.228 877 S C 1.832 176.428 174.600 -0.007 0.000 1.020 877 S CA 0.817 59.011 58.200 -0.009 0.000 0.965 877 S CB -0.070 63.120 63.200 -0.015 0.000 0.798 877 S HN 0.355 nan 8.310 nan 0.000 0.488 878 I N 2.334 122.899 120.570 -0.008 0.000 2.162 878 I HA -0.096 4.072 4.170 -0.004 0.000 0.238 878 I C 1.794 177.916 176.117 0.008 0.000 1.076 878 I CA 1.282 62.581 61.300 -0.001 0.000 1.353 878 I CB -1.406 36.592 38.000 -0.003 0.000 1.063 878 I HN 0.186 nan 8.210 nan 0.000 0.408 879 D N 1.146 121.549 120.400 0.005 0.000 2.265 879 D HA -0.134 4.504 4.640 -0.004 0.000 0.208 879 D C 2.141 178.445 176.300 0.007 0.000 0.977 879 D CA 1.290 55.294 54.000 0.007 0.000 0.871 879 D CB 0.035 40.837 40.800 0.003 0.000 0.925 879 D HN 0.335 nan 8.370 nan 0.000 0.485 880 A N 0.531 123.354 122.820 0.005 0.000 1.874 880 A HA -0.074 4.243 4.320 -0.004 0.000 0.214 880 A C 2.092 179.682 177.584 0.010 0.000 1.189 880 A CA 0.562 52.602 52.037 0.006 0.000 0.615 880 A CB -0.553 18.449 19.000 0.003 0.000 0.830 880 A HN 0.200 nan 8.150 nan 0.000 0.443 881 L N -0.683 120.549 121.223 0.014 0.000 2.201 881 L HA 0.001 4.338 4.340 -0.004 0.000 0.212 881 L C 2.376 179.263 176.870 0.028 0.000 1.105 881 L CA 1.614 56.468 54.840 0.024 0.000 0.775 881 L CB -0.443 41.636 42.059 0.033 0.000 0.913 881 L HN 0.400 nan 8.230 nan 0.000 0.440 882 M N -1.882 117.733 119.600 0.025 0.000 2.254 882 M HA -0.076 4.401 4.480 -0.004 0.000 0.265 882 M C 2.082 178.390 176.300 0.014 0.000 1.066 882 M CA 1.327 56.641 55.300 0.023 0.000 1.123 882 M CB -0.229 32.384 32.600 0.021 0.000 1.388 882 M HN 0.374 nan 8.290 nan 0.000 0.425 883 A N 0.720 123.546 122.820 0.010 0.000 2.016 883 A HA -0.037 4.280 4.320 -0.004 0.000 0.217 883 A C 2.323 179.910 177.584 0.006 0.000 1.162 883 A CA 1.734 53.774 52.037 0.005 0.000 0.662 883 A CB -0.691 18.311 19.000 0.003 0.000 0.812 883 A HN 0.419 nan 8.150 nan 0.000 0.450 884 K N 0.998 121.404 120.400 0.010 0.000 2.026 884 K HA -0.093 4.224 4.320 -0.004 0.000 0.208 884 K C 1.873 178.479 176.600 0.011 0.000 1.048 884 K CA 1.660 57.953 56.287 0.010 0.000 0.929 884 K CB -1.401 31.107 32.500 0.014 0.000 0.713 884 K HN 0.890 nan 8.250 nan 0.000 0.439 885 I N -1.871 118.707 120.570 0.014 0.000 2.252 885 I HA -0.117 4.050 4.170 -0.004 0.000 0.245 885 I C 1.956 178.077 176.117 0.007 0.000 1.102 885 I CA 1.593 62.901 61.300 0.013 0.000 1.385 885 I CB -0.322 37.688 38.000 0.017 0.000 1.064 885 I HN 0.134 nan 8.210 nan 0.000 0.414 886 K N 1.041 121.441 120.400 0.001 0.000 2.555 886 K HA 0.069 4.387 4.320 -0.004 0.000 0.193 886 K C 1.049 177.643 176.600 -0.010 0.000 1.032 886 K CA 0.649 56.931 56.287 -0.009 0.000 1.004 886 K CB 0.109 32.604 32.500 -0.009 0.000 0.804 886 K HN 0.393 nan 8.250 nan 0.000 0.496 887 S N -0.904 114.794 115.700 -0.003 0.000 2.684 887 S HA 0.004 4.471 4.470 -0.004 0.000 0.268 887 S C 0.045 174.646 174.600 0.001 0.000 1.075 887 S CA -0.299 57.898 58.200 -0.003 0.000 1.184 887 S CB 1.463 64.662 63.200 -0.002 0.000 1.129 887 S HN 0.236 nan 8.310 nan 0.000 0.630 888 T N 1.972 116.530 114.554 0.006 0.000 3.109 888 T HA 0.543 4.890 4.350 -0.004 0.000 0.311 888 T C -1.035 173.674 174.700 0.016 0.000 1.011 888 T CA -0.527 61.578 62.100 0.009 0.000 1.026 888 T CB 0.415 69.288 68.868 0.007 0.000 1.047 888 T HN -0.072 nan 8.240 nan 0.000 0.448 889 M N 5.508 125.121 119.600 0.022 0.000 2.260 889 M HA 0.388 4.866 4.480 -0.004 0.000 0.348 889 M C 0.191 176.499 176.300 0.013 0.000 1.342 889 M CA 0.869 56.185 55.300 0.027 0.000 1.040 889 M CB -0.014 32.603 32.600 0.029 0.000 1.810 889 M HN 0.739 nan 8.290 nan 0.000 0.453 890 M N 0.576 120.183 119.600 0.011 0.000 2.520 890 M HA 0.586 5.063 4.480 -0.004 0.000 0.280 890 M C -0.356 175.943 176.300 -0.001 0.000 1.232 890 M CA -1.038 54.265 55.300 0.005 0.000 0.892 890 M CB 1.861 34.467 32.600 0.009 0.000 1.728 890 M HN 0.602 nan 8.290 nan 0.000 0.475 891 T N -0.263 114.288 114.554 -0.005 0.000 2.856 891 T HA 0.455 4.802 4.350 -0.004 0.000 0.306 891 T C 1.281 175.977 174.700 -0.008 0.000 1.062 891 T CA 0.681 62.776 62.100 -0.010 0.000 1.083 891 T CB 1.107 69.970 68.868 -0.008 0.000 0.984 891 T HN 1.045 nan 8.240 nan 0.000 0.542 892 R N 1.667 122.159 120.500 -0.014 0.000 2.081 892 R HA -0.041 4.296 4.340 -0.004 0.000 0.235 892 R C 2.188 178.481 176.300 -0.012 0.000 1.131 892 R CA 2.290 58.379 56.100 -0.018 0.000 0.960 892 R CB -1.794 28.491 30.300 -0.024 0.000 0.856 892 R HN 0.882 nan 8.270 nan 0.000 0.436 893 E N 0.334 120.530 120.200 -0.007 0.000 2.077 893 E HA -0.115 4.233 4.350 -0.004 0.000 0.193 893 E C 2.770 179.377 176.600 0.010 0.000 0.989 893 E CA 2.112 58.512 56.400 0.001 0.000 0.800 893 E CB -0.443 29.258 29.700 0.002 0.000 0.746 893 E HN 0.771 nan 8.360 nan 0.000 0.452 894 Q N 0.657 120.463 119.800 0.009 0.000 2.084 894 Q HA -0.068 4.270 4.340 -0.004 0.000 0.202 894 Q C 2.241 178.257 176.000 0.027 0.000 0.978 894 Q CA 1.674 57.487 55.803 0.016 0.000 0.844 894 Q CB -0.946 27.799 28.738 0.012 0.000 0.898 894 Q HN 0.410 nan 8.270 nan 0.000 0.426 895 I N 0.048 120.631 120.570 0.023 0.000 2.226 895 I HA -0.301 3.866 4.170 -0.004 0.000 0.245 895 I C 2.879 179.033 176.117 0.063 0.000 1.100 895 I CA 1.794 63.115 61.300 0.036 0.000 1.374 895 I CB 0.015 38.022 38.000 0.013 0.000 1.057 895 I HN 0.513 nan 8.210 nan 0.000 0.413 896 Q N 1.682 121.504 119.800 0.037 0.000 2.084 896 Q HA -0.230 4.108 4.340 -0.004 0.000 0.202 896 Q C 2.271 178.338 176.000 0.111 0.000 0.978 896 Q CA 2.874 58.712 55.803 0.058 0.000 0.844 896 Q CB -0.337 28.410 28.738 0.015 0.000 0.898 896 Q HN 0.380 nan 8.270 nan 0.000 0.426 897 K N 0.149 120.591 120.400 0.071 0.000 2.057 897 K HA -0.090 4.227 4.320 -0.004 0.000 0.207 897 K C 2.111 178.754 176.600 0.072 0.000 1.049 897 K CA 1.958 58.283 56.287 0.064 0.000 0.931 897 K CB -1.747 30.775 32.500 0.038 0.000 0.714 897 K HN 0.659 nan 8.250 nan 0.000 0.440 898 E N -0.296 119.950 120.200 0.076 0.000 2.077 898 E HA -0.182 4.166 4.350 -0.004 0.000 0.193 898 E C 1.924 178.574 176.600 0.083 0.000 0.989 898 E CA 1.509 57.947 56.400 0.065 0.000 0.800 898 E CB -0.993 28.742 29.700 0.057 0.000 0.746 898 E HN 0.831 nan 8.360 nan 0.000 0.452 899 Y N 1.340 121.640 120.300 0.001 0.000 2.181 899 Y HA -0.087 4.459 4.550 -0.006 0.000 0.288 899 Y C 2.612 178.513 175.900 0.001 0.000 1.146 899 Y CA 2.734 60.835 58.100 0.001 0.000 1.164 899 Y CB -0.615 37.846 38.460 0.002 0.000 0.982 899 Y HN 0.346 nan 8.280 nan 0.000 0.515 900 D N 0.198 120.679 120.400 0.134 0.000 2.117 900 D HA -0.138 4.499 4.640 -0.004 0.000 0.197 900 D C 2.175 178.438 176.300 -0.061 0.000 0.987 900 D CA 1.705 55.727 54.000 0.037 0.000 0.829 900 D CB -0.998 39.858 40.800 0.094 0.000 0.961 900 D HN 0.625 nan 8.370 nan 0.000 0.460 901 A N -0.033 122.767 122.820 -0.033 0.000 1.902 901 A HA 0.282 4.600 4.320 -0.004 0.000 0.217 901 A C 2.803 180.336 177.584 -0.084 0.000 1.181 901 A CA 2.951 54.962 52.037 -0.043 0.000 0.623 901 A CB -0.941 18.049 19.000 -0.018 0.000 0.818 901 A HN 1.306 nan 8.150 nan 0.000 0.443 902 L N -1.023 120.124 121.223 -0.128 0.000 2.046 902 L HA -0.026 4.311 4.340 -0.004 0.000 0.208 902 L C 2.726 179.473 176.870 -0.205 0.000 1.077 902 L CA 2.485 57.230 54.840 -0.158 0.000 0.747 902 L CB -1.835 40.119 42.059 -0.175 0.000 0.896 902 L HN 0.303 nan 8.230 nan 0.000 0.432 903 V N 0.362 120.089 119.914 -0.312 0.000 2.343 903 V HA -0.236 3.882 4.120 -0.004 0.000 0.247 903 V C 3.273 179.287 176.094 -0.132 0.000 1.051 903 V CA 2.667 64.809 62.300 -0.263 0.000 1.036 903 V CB -0.967 30.666 31.823 -0.316 0.000 0.654 903 V HN 0.853 nan 8.190 nan 0.000 0.451 904 K N -0.318 120.022 120.400 -0.100 0.000 1.973 904 K HA -0.223 4.095 4.320 -0.004 0.000 0.212 904 K C 2.263 178.833 176.600 -0.050 0.000 1.047 904 K CA 2.074 58.326 56.287 -0.057 0.000 0.937 904 K CB -1.454 31.023 32.500 -0.039 0.000 0.721 904 K HN 0.498 nan 8.250 nan 0.000 0.440 905 S N 0.527 116.196 115.700 -0.052 0.000 2.419 905 S HA -0.131 4.336 4.470 -0.004 0.000 0.235 905 S C 2.318 176.892 174.600 -0.043 0.000 1.019 905 S CA 1.490 59.665 58.200 -0.041 0.000 0.982 905 S CB -0.299 62.877 63.200 -0.039 0.000 0.789 905 S HN 0.648 nan 8.310 nan 0.000 0.490 906 S N 0.662 116.327 115.700 -0.058 0.000 2.425 906 S HA 0.206 4.673 4.470 -0.004 0.000 0.225 906 S C 1.962 176.536 174.600 -0.043 0.000 1.024 906 S CA 0.664 58.832 58.200 -0.054 0.000 0.951 906 S CB -0.220 62.935 63.200 -0.074 0.000 0.796 906 S HN 0.531 nan 8.310 nan 0.000 0.498 907 A N 0.690 123.483 122.820 -0.045 0.000 1.968 907 A HA 0.076 4.393 4.320 -0.004 0.000 0.217 907 A C 2.099 179.669 177.584 -0.023 0.000 1.169 907 A CA 1.297 53.315 52.037 -0.031 0.000 0.638 907 A CB -0.605 18.377 19.000 -0.030 0.000 0.812 907 A HN 0.426 nan 8.150 nan 0.000 0.446 908 V N -0.430 119.470 119.914 -0.024 0.000 2.667 908 V HA -0.156 3.961 4.120 -0.004 0.000 0.252 908 V C 2.806 178.890 176.094 -0.016 0.000 1.065 908 V CA 1.760 64.049 62.300 -0.018 0.000 1.083 908 V CB -0.743 31.070 31.823 -0.018 0.000 0.692 908 V HN 0.609 nan 8.190 nan 0.000 0.468 909 L N -0.839 120.373 121.223 -0.019 0.000 2.446 909 L HA 0.461 4.798 4.340 -0.004 0.000 0.219 909 L C 2.287 179.149 176.870 -0.015 0.000 1.116 909 L CA 1.771 56.600 54.840 -0.017 0.000 0.844 909 L CB -1.351 40.697 42.059 -0.019 0.000 0.970 909 L HN 0.427 nan 8.230 nan 0.000 0.457 910 L N -2.592 118.622 121.223 -0.016 0.000 2.640 910 L HA 0.405 4.742 4.340 -0.004 0.000 0.230 910 L C 2.406 179.270 176.870 -0.010 0.000 1.123 910 L CA 1.583 56.416 54.840 -0.013 0.000 0.900 910 L CB -0.472 41.579 42.059 -0.014 0.000 1.146 910 L HN 0.547 nan 8.230 nan 0.000 0.484 911 S N -1.144 114.550 115.700 -0.010 0.000 2.427 911 S HA 0.187 4.654 4.470 -0.004 0.000 0.224 911 S C 2.398 176.993 174.600 -0.007 0.000 1.047 911 S CA 1.689 59.884 58.200 -0.008 0.000 0.953 911 S CB 0.006 63.201 63.200 -0.008 0.000 0.824 911 S HN 0.921 nan 8.310 nan 0.000 0.502 912 A N 2.522 125.338 122.820 -0.008 0.000 1.845 912 A HA 0.319 4.637 4.320 -0.004 0.000 0.215 912 A C 1.655 179.236 177.584 -0.006 0.000 1.195 912 A CA 1.570 53.603 52.037 -0.007 0.000 0.616 912 A CB -1.725 17.271 19.000 -0.007 0.000 0.832 912 A HN 0.912 nan 8.150 nan 0.000 0.443 913 L N 0.000 121.219 121.223 -0.007 0.000 2.949 913 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 913 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 913 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 913 L HN 0.000 nan 8.230 nan 0.000 0.502