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 2w1u_1_A DATA FIRST_RESID 807 DATA SEQUENCE NPSLIRSESW QVYEGNEANL LDGDDNTGVW YKTLNGDTSL AGEFIGLDLG DATA SEQUENCE KEIKLDGIRF VIGKNGGGSS DKWNKFKLEY SLDNESWTTI KEYDKTGAPA DATA SEQUENCE GKDVIEESFE TPISAKYIRL TNMENINKWL TFSEFAIVS 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 807 N HA 0.000 nan 4.740 nan 0.000 0.220 807 N C 0.000 175.528 175.510 0.029 0.000 1.280 807 N CA 0.000 53.067 53.050 0.029 0.000 0.885 807 N CB 0.000 38.508 38.487 0.035 0.000 1.341 808 P HA 0.173 nan 4.420 nan 0.000 0.267 808 P C -0.435 176.888 177.300 0.039 0.000 1.200 808 P CA -0.049 63.076 63.100 0.043 0.000 0.772 808 P CB 0.366 32.112 31.700 0.077 0.000 0.855 809 S N 1.781 117.500 115.700 0.030 0.000 2.549 809 S HA 0.474 4.947 4.470 0.005 0.000 0.297 809 S C -0.324 174.286 174.600 0.017 0.000 1.115 809 S CA -0.997 57.220 58.200 0.028 0.000 1.059 809 S CB 0.903 64.121 63.200 0.030 0.000 1.046 809 S HN 0.333 nan 8.310 nan 0.000 0.506 810 L N 2.676 123.896 121.223 -0.006 0.000 2.453 810 L HA 0.506 4.849 4.340 0.005 0.000 0.272 810 L C -0.485 176.362 176.870 -0.038 0.000 1.182 810 L CA 0.117 54.921 54.840 -0.061 0.000 0.858 810 L CB -0.009 42.014 42.059 -0.060 0.000 1.120 810 L HN 0.739 nan 8.230 nan 0.000 0.474 811 I N 2.487 123.018 120.570 -0.065 0.000 2.582 811 I HA 0.874 5.047 4.170 0.005 0.000 0.292 811 I C -0.822 175.238 176.117 -0.095 0.000 1.066 811 I CA -0.851 60.454 61.300 0.008 0.000 1.053 811 I CB 2.048 40.145 38.000 0.162 0.000 1.241 811 I HN 0.671 nan 8.210 nan 0.000 0.421 812 R N 2.382 122.729 120.500 -0.255 0.000 2.733 812 R HA 0.537 4.880 4.340 0.005 0.000 0.272 812 R C -1.255 174.282 176.300 -1.271 0.000 1.029 812 R CA -0.937 54.663 56.100 -0.834 0.000 0.888 812 R CB 0.243 30.028 30.300 -0.858 0.000 1.251 812 R HN 0.494 nan 8.270 nan 0.000 0.464 813 S N 0.966 115.397 115.700 -2.115 0.000 2.596 813 S HA -0.017 4.455 4.470 0.005 0.000 0.298 813 S C 0.500 174.466 174.600 -1.056 0.000 1.255 813 S CA -0.057 57.135 58.200 -1.681 0.000 1.083 813 S CB 0.194 62.298 63.200 -1.826 0.000 0.837 813 S HN 0.602 nan 8.310 nan 0.000 0.499 814 E N 2.160 122.019 120.200 -0.568 0.000 2.209 814 E HA -0.160 4.193 4.350 0.005 0.000 0.196 814 E C 2.061 178.521 176.600 -0.233 0.000 0.993 814 E CA 1.354 57.566 56.400 -0.315 0.000 0.819 814 E CB -0.086 29.510 29.700 -0.174 0.000 0.745 814 E HN 0.795 nan 8.360 nan 0.000 0.477 815 S N -0.028 115.525 115.700 -0.246 0.000 2.453 815 S HA -0.097 4.376 4.470 0.005 0.000 0.231 815 S C 0.574 175.206 174.600 0.054 0.000 1.005 815 S CA -0.097 58.057 58.200 -0.075 0.000 0.949 815 S CB -0.276 62.907 63.200 -0.028 0.000 0.774 815 S HN 0.154 nan 8.310 nan 0.000 0.510 816 W N 2.674 123.873 121.300 -0.168 0.000 2.148 816 W HA 0.503 5.165 4.660 0.003 0.000 0.347 816 W C 0.559 177.035 176.519 -0.071 0.000 1.288 816 W CA -1.181 56.068 57.345 -0.160 0.000 1.252 816 W CB -0.295 28.973 29.460 -0.321 0.000 1.156 816 W HN 0.345 nan 8.180 nan 0.000 0.580 817 Q N 0.350 120.258 119.800 0.180 0.000 2.394 817 Q HA 0.439 4.782 4.340 0.005 0.000 0.273 817 Q C -0.951 175.119 176.000 0.117 0.000 1.089 817 Q CA -1.087 54.778 55.803 0.104 0.000 0.812 817 Q CB 2.668 31.386 28.738 -0.033 0.000 1.353 817 Q HN 0.090 nan 8.270 nan 0.000 0.438 818 V N 2.879 122.848 119.914 0.093 0.000 2.470 818 V HA -0.045 4.078 4.120 0.005 0.000 0.276 818 V C -0.092 175.974 176.094 -0.048 0.000 1.040 818 V CA 0.465 62.755 62.300 -0.016 0.000 1.008 818 V CB 0.168 31.965 31.823 -0.043 0.000 0.990 818 V HN 0.792 nan 8.190 nan 0.000 0.477 819 Y N 4.063 124.221 120.300 -0.237 0.000 2.343 819 Y HA 0.299 4.851 4.550 0.004 0.000 0.294 819 Y C 1.037 176.867 175.900 -0.117 0.000 1.122 819 Y CA 0.841 58.780 58.100 -0.269 0.000 1.173 819 Y CB 0.612 38.758 38.460 -0.523 0.000 1.077 819 Y HN 0.642 nan 8.280 nan 0.000 0.542 820 E N -0.335 119.847 120.200 -0.029 0.000 2.366 820 E HA 0.467 4.820 4.350 0.005 0.000 0.278 820 E C -0.419 176.197 176.600 0.027 0.000 0.923 820 E CA -0.073 56.319 56.400 -0.013 0.000 0.761 820 E CB 1.736 31.577 29.700 0.236 0.000 1.231 820 E HN 0.466 nan 8.360 nan 0.000 0.443 821 G N 2.354 111.149 108.800 -0.008 0.000 2.725 821 G HA2 -0.223 3.740 3.960 0.005 0.000 0.220 821 G HA3 -0.223 3.740 3.960 0.005 0.000 0.220 821 G C -0.972 173.907 174.900 -0.036 0.000 1.357 821 G CA -0.148 44.945 45.100 -0.013 0.000 0.866 821 G HN 0.896 nan 8.290 nan 0.000 0.548 822 N N -1.224 117.460 118.700 -0.026 0.000 2.229 822 N HA 0.593 5.336 4.740 0.005 0.000 0.298 822 N C 0.577 176.081 175.510 -0.010 0.000 1.114 822 N CA -0.070 52.967 53.050 -0.022 0.000 0.776 822 N CB 1.942 40.425 38.487 -0.006 0.000 1.501 822 N HN 0.633 nan 8.380 nan 0.000 0.474 823 E N 0.447 120.651 120.200 0.007 0.000 2.160 823 E HA -0.240 4.113 4.350 0.005 0.000 0.195 823 E C 1.559 178.196 176.600 0.061 0.000 0.991 823 E CA 1.473 57.906 56.400 0.055 0.000 0.810 823 E CB -0.214 29.550 29.700 0.107 0.000 0.742 823 E HN 0.741 nan 8.360 nan 0.000 0.466 824 A N 1.844 124.690 122.820 0.044 0.000 2.019 824 A HA -0.197 4.126 4.320 0.005 0.000 0.219 824 A C 1.686 179.301 177.584 0.052 0.000 1.164 824 A CA 1.137 53.201 52.037 0.045 0.000 0.644 824 A CB -0.420 18.600 19.000 0.033 0.000 0.805 824 A HN 0.139 nan 8.150 nan 0.000 0.449 825 N N 0.103 118.831 118.700 0.046 0.000 2.503 825 N HA -0.098 4.645 4.740 0.005 0.000 0.189 825 N C 1.128 176.688 175.510 0.083 0.000 1.048 825 N CA 0.900 53.980 53.050 0.051 0.000 0.905 825 N CB -0.408 38.100 38.487 0.035 0.000 0.951 825 N HN 0.577 nan 8.380 nan 0.000 0.446 826 L N -0.530 120.764 121.223 0.117 0.000 2.591 826 L HA 0.148 4.491 4.340 0.005 0.000 0.228 826 L C 0.991 177.972 176.870 0.185 0.000 1.133 826 L CA 0.340 55.297 54.840 0.196 0.000 0.880 826 L CB 0.118 42.340 42.059 0.271 0.000 1.033 826 L HN 0.089 nan 8.230 nan 0.000 0.450 827 L N -0.762 120.534 121.223 0.120 0.000 3.135 827 L HA 0.100 4.443 4.340 0.005 0.000 0.279 827 L C 0.942 177.859 176.870 0.079 0.000 1.200 827 L CA -0.095 54.809 54.840 0.106 0.000 1.016 827 L CB 0.335 42.445 42.059 0.085 0.000 1.391 827 L HN 0.117 nan 8.230 nan 0.000 0.588 828 D N -0.123 120.318 120.400 0.068 0.000 2.340 828 D HA 0.044 4.687 4.640 0.005 0.000 0.220 828 D C 1.472 177.799 176.300 0.044 0.000 1.039 828 D CA 0.643 54.672 54.000 0.049 0.000 0.866 828 D CB 0.272 41.096 40.800 0.039 0.000 0.913 828 D HN 0.165 nan 8.370 nan 0.000 0.523 829 G N 0.396 109.228 108.800 0.053 0.000 2.155 829 G HA2 -0.277 3.686 3.960 0.005 0.000 0.257 829 G HA3 -0.277 3.686 3.960 0.005 0.000 0.257 829 G C -0.340 174.579 174.900 0.031 0.000 0.983 829 G CA 0.320 45.446 45.100 0.044 0.000 0.676 829 G HN 0.611 nan 8.290 nan 0.000 0.528 830 D N -0.254 120.164 120.400 0.029 0.000 2.408 830 D HA 0.508 5.151 4.640 0.005 0.000 0.243 830 D C 0.785 177.093 176.300 0.014 0.000 1.075 830 D CA -0.772 53.239 54.000 0.018 0.000 0.832 830 D CB 1.015 41.825 40.800 0.016 0.000 1.162 830 D HN -0.070 nan 8.370 nan 0.000 0.515 831 D N 1.948 122.350 120.400 0.004 0.000 2.269 831 D HA -0.066 4.576 4.640 0.005 0.000 0.208 831 D C 0.853 177.144 176.300 -0.014 0.000 0.963 831 D CA 0.631 54.627 54.000 -0.007 0.000 0.864 831 D CB 0.261 41.054 40.800 -0.012 0.000 0.936 831 D HN 0.408 nan 8.370 nan 0.000 0.505 832 N N 0.186 118.880 118.700 -0.011 0.000 2.322 832 N HA -0.014 4.729 4.740 0.005 0.000 0.194 832 N C 0.059 175.561 175.510 -0.013 0.000 1.126 832 N CA 0.278 53.318 53.050 -0.017 0.000 0.845 832 N CB 0.637 39.114 38.487 -0.015 0.000 0.976 832 N HN 0.212 nan 8.380 nan 0.000 0.475 833 T N -2.205 112.347 114.554 -0.003 0.000 2.824 833 T HA 0.779 5.132 4.350 0.005 0.000 0.282 833 T C 0.301 175.008 174.700 0.012 0.000 0.993 833 T CA -0.802 61.300 62.100 0.003 0.000 0.967 833 T CB 2.556 71.431 68.868 0.012 0.000 0.960 833 T HN 0.052 nan 8.240 nan 0.000 0.441 834 G N 0.449 109.253 108.800 0.007 0.000 2.947 834 G HA2 0.732 4.695 3.960 0.005 0.000 0.293 834 G HA3 0.732 4.695 3.960 0.005 0.000 0.293 834 G C -1.601 173.305 174.900 0.010 0.000 1.243 834 G CA -0.440 44.674 45.100 0.022 0.000 0.802 834 G HN 1.206 nan 8.290 nan 0.000 0.560 835 V N -0.683 119.233 119.914 0.003 0.000 2.888 835 V HA 0.747 4.870 4.120 0.005 0.000 0.309 835 V C -2.070 174.005 176.094 -0.032 0.000 1.114 835 V CA -0.813 61.445 62.300 -0.071 0.000 0.940 835 V CB 2.169 33.856 31.823 -0.227 0.000 1.021 835 V HN 0.793 nan 8.190 nan 0.000 0.426 836 W N 7.060 128.238 121.300 -0.203 0.000 2.296 836 W HA 0.575 5.238 4.660 0.005 0.000 0.316 836 W C -1.398 175.034 176.519 -0.145 0.000 1.022 836 W CA -1.676 55.615 57.345 -0.090 0.000 1.324 836 W CB 0.914 30.452 29.460 0.130 0.000 1.227 836 W HN 0.600 nan 8.180 nan 0.000 0.409 837 Y N 4.600 125.015 120.300 0.190 0.000 2.327 837 Y HA 0.159 4.711 4.550 0.004 0.000 0.336 837 Y C 0.974 176.608 175.900 -0.444 0.000 1.035 837 Y CA -0.368 57.657 58.100 -0.126 0.000 1.165 837 Y CB 1.100 39.401 38.460 -0.265 0.000 1.181 837 Y HN 0.229 nan 8.280 nan 0.000 0.494 838 K N 3.079 123.109 120.400 -0.615 0.000 2.322 838 K HA 0.172 4.495 4.320 0.005 0.000 0.283 838 K C -0.379 175.754 176.600 -0.778 0.000 1.042 838 K CA -0.364 55.041 56.287 -1.470 0.000 0.958 838 K CB 0.473 32.088 32.500 -1.474 0.000 0.984 838 K HN 0.752 nan 8.250 nan 0.000 0.473 839 T N 2.173 116.282 114.554 -0.742 0.000 2.902 839 T HA 0.382 4.735 4.350 0.005 0.000 0.283 839 T C 0.706 175.357 174.700 -0.082 0.000 1.009 839 T CA -1.005 60.968 62.100 -0.212 0.000 1.051 839 T CB 0.974 69.823 68.868 -0.032 0.000 0.999 839 T HN 0.450 nan 8.240 nan 0.000 0.474 840 L N 1.105 122.343 121.223 0.025 0.000 3.011 840 L HA 0.461 4.804 4.340 0.005 0.000 0.185 840 L C 0.736 177.654 176.870 0.081 0.000 1.457 840 L CA -1.330 53.536 54.840 0.044 0.000 1.482 840 L CB -0.214 41.867 42.059 0.037 0.000 2.432 840 L HN 0.681 nan 8.230 nan 0.000 0.546 841 N N 0.614 119.355 118.700 0.068 0.000 2.735 841 N HA -0.175 4.568 4.740 0.005 0.000 0.248 841 N C 0.538 176.094 175.510 0.077 0.000 1.083 841 N CA 1.076 54.168 53.050 0.070 0.000 0.703 841 N CB -1.399 37.136 38.487 0.080 0.000 1.005 841 N HN 0.985 nan 8.380 nan 0.000 0.550 842 G N 0.968 109.815 108.800 0.078 0.000 2.289 842 G HA2 -0.262 3.701 3.960 0.005 0.000 0.280 842 G HA3 -0.262 3.701 3.960 0.005 0.000 0.280 842 G C -0.102 174.866 174.900 0.114 0.000 1.089 842 G CA 0.213 45.362 45.100 0.083 0.000 0.939 842 G HN 0.537 nan 8.290 nan 0.000 0.499 843 D N -1.286 119.217 120.400 0.171 0.000 2.689 843 D HA -0.151 4.492 4.640 0.005 0.000 0.237 843 D C 0.369 176.795 176.300 0.210 0.000 1.148 843 D CA 1.879 56.046 54.000 0.279 0.000 0.656 843 D CB -1.648 39.303 40.800 0.252 0.000 1.050 843 D HN 0.715 nan 8.370 nan 0.000 0.426 844 T N 0.195 114.850 114.554 0.169 0.000 2.879 844 T HA 0.342 4.695 4.350 0.005 0.000 0.290 844 T C -0.166 174.642 174.700 0.180 0.000 0.993 844 T CA -0.516 61.676 62.100 0.154 0.000 0.975 844 T CB 2.245 71.184 68.868 0.118 0.000 0.981 844 T HN 0.034 nan 8.240 nan 0.000 0.439 845 S N 4.008 119.841 115.700 0.222 0.000 2.439 845 S HA 0.486 4.958 4.470 0.005 0.000 0.282 845 S C 0.237 174.987 174.600 0.250 0.000 1.170 845 S CA -0.800 57.591 58.200 0.319 0.000 1.054 845 S CB -0.276 63.220 63.200 0.493 0.000 0.956 845 S HN 0.506 nan 8.310 nan 0.000 0.490 846 L N 4.051 125.396 121.223 0.202 0.000 2.439 846 L HA 0.358 4.701 4.340 0.005 0.000 0.269 846 L C 1.068 177.978 176.870 0.067 0.000 1.179 846 L CA -0.770 54.139 54.840 0.115 0.000 0.828 846 L CB 0.307 42.418 42.059 0.086 0.000 1.106 846 L HN 0.750 nan 8.230 nan 0.000 0.467 847 A N 2.019 124.849 122.820 0.017 0.000 2.565 847 A HA 0.368 4.691 4.320 0.005 0.000 0.237 847 A C 1.205 178.764 177.584 -0.042 0.000 1.053 847 A CA 0.753 52.763 52.037 -0.045 0.000 0.755 847 A CB -0.242 18.740 19.000 -0.030 0.000 0.980 847 A HN 1.144 nan 8.150 nan 0.000 0.506 848 G N 1.484 110.231 108.800 -0.089 0.000 2.213 848 G HA2 -0.190 3.773 3.960 0.005 0.000 0.236 848 G HA3 -0.190 3.773 3.960 0.005 0.000 0.236 848 G C 0.106 175.013 174.900 0.013 0.000 0.991 848 G CA 0.358 45.424 45.100 -0.057 0.000 0.629 848 G HN 0.885 nan 8.290 nan 0.000 0.517 849 E N -0.181 120.034 120.200 0.025 0.000 2.392 849 E HA 0.572 4.925 4.350 0.005 0.000 0.259 849 E C 0.106 176.785 176.600 0.131 0.000 1.108 849 E CA 0.359 56.796 56.400 0.061 0.000 0.916 849 E CB 0.430 30.300 29.700 0.284 0.000 0.989 849 E HN 0.741 nan 8.360 nan 0.000 0.432 850 F N -0.443 119.501 119.950 -0.010 0.000 2.686 850 F HA 0.710 5.240 4.527 0.004 0.000 0.311 850 F C -1.456 174.285 175.800 -0.098 0.000 1.128 850 F CA -1.227 56.788 58.000 0.023 0.000 0.946 850 F CB 1.196 40.050 39.000 -0.244 0.000 1.336 850 F HN 0.361 nan 8.300 nan 0.000 0.457 851 I N 0.867 121.541 120.570 0.173 0.000 2.722 851 I HA 0.832 5.004 4.170 0.005 0.000 0.292 851 I C -0.621 175.264 176.117 -0.385 0.000 1.267 851 I CA -0.247 60.879 61.300 -0.291 0.000 1.036 851 I CB 1.906 39.516 38.000 -0.649 0.000 1.281 851 I HN 1.227 nan 8.210 nan 0.000 0.423 852 G N 6.150 114.634 108.800 -0.527 0.000 2.435 852 G HA2 0.380 4.343 3.960 0.005 0.000 0.228 852 G HA3 0.380 4.343 3.960 0.005 0.000 0.228 852 G C -2.189 172.546 174.900 -0.274 0.000 1.198 852 G CA -0.761 44.050 45.100 -0.483 0.000 0.948 852 G HN 0.589 nan 8.290 nan 0.000 0.487 853 L N 0.912 122.140 121.223 0.010 0.000 2.386 853 L HA 0.514 4.857 4.340 0.005 0.000 0.271 853 L C -1.432 175.543 176.870 0.175 0.000 0.993 853 L CA -0.890 53.998 54.840 0.080 0.000 0.819 853 L CB 2.290 44.431 42.059 0.137 0.000 1.294 853 L HN 0.555 nan 8.230 nan 0.000 0.414 854 D N 3.014 123.488 120.400 0.123 0.000 2.329 854 D HA 0.287 4.930 4.640 0.005 0.000 0.232 854 D C 0.382 176.633 176.300 -0.082 0.000 1.088 854 D CA -0.247 53.769 54.000 0.025 0.000 0.835 854 D CB 1.554 42.437 40.800 0.138 0.000 1.078 854 D HN 0.412 nan 8.370 nan 0.000 0.495 855 L N 3.065 124.176 121.223 -0.186 0.000 2.591 855 L HA 0.262 4.604 4.340 0.005 0.000 0.228 855 L C 1.954 178.761 176.870 -0.105 0.000 1.133 855 L CA 0.343 55.127 54.840 -0.093 0.000 0.880 855 L CB -0.143 41.884 42.059 -0.054 0.000 1.033 855 L HN 0.745 nan 8.230 nan 0.000 0.450 856 G N 1.008 109.713 108.800 -0.158 0.000 2.320 856 G HA2 -0.305 3.657 3.960 0.005 0.000 0.242 856 G HA3 -0.305 3.657 3.960 0.005 0.000 0.242 856 G C 0.303 175.141 174.900 -0.104 0.000 1.033 856 G CA 0.565 45.605 45.100 -0.101 0.000 0.620 856 G HN 0.529 nan 8.290 nan 0.000 0.517 857 K N -0.465 119.862 120.400 -0.123 0.000 2.642 857 K HA 0.604 4.926 4.320 0.005 0.000 0.290 857 K C -0.817 175.724 176.600 -0.097 0.000 1.006 857 K CA -0.819 55.412 56.287 -0.094 0.000 0.869 857 K CB 1.189 33.660 32.500 -0.050 0.000 1.499 857 K HN 0.139 nan 8.250 nan 0.000 0.403 858 E N 2.050 122.208 120.200 -0.069 0.000 2.417 858 E HA 0.128 4.481 4.350 0.005 0.000 0.261 858 E C -0.447 176.135 176.600 -0.029 0.000 1.000 858 E CA -0.187 56.185 56.400 -0.046 0.000 0.919 858 E CB 0.323 30.008 29.700 -0.025 0.000 0.955 858 E HN 0.488 nan 8.360 nan 0.000 0.455 859 I N 0.464 121.022 120.570 -0.020 0.000 2.969 859 I HA 0.465 4.638 4.170 0.005 0.000 0.307 859 I C -1.107 175.009 176.117 -0.001 0.000 1.149 859 I CA -1.308 59.988 61.300 -0.006 0.000 1.008 859 I CB 2.026 40.028 38.000 0.003 0.000 1.232 859 I HN 0.194 nan 8.210 nan 0.000 0.435 860 K N 4.430 124.834 120.400 0.006 0.000 2.284 860 K HA 0.510 4.832 4.320 0.005 0.000 0.287 860 K C -1.048 175.578 176.600 0.043 0.000 1.081 860 K CA -0.359 55.935 56.287 0.011 0.000 0.910 860 K CB 0.952 33.458 32.500 0.010 0.000 1.088 860 K HN 0.452 nan 8.250 nan 0.000 0.478 861 L N 2.915 124.183 121.223 0.075 0.000 2.312 861 L HA 0.181 4.524 4.340 0.005 0.000 0.281 861 L C 0.806 177.817 176.870 0.236 0.000 1.070 861 L CA -0.392 54.547 54.840 0.164 0.000 0.805 861 L CB 1.020 43.245 42.059 0.276 0.000 1.174 861 L HN 0.616 nan 8.230 nan 0.000 0.434 862 D N 1.753 122.218 120.400 0.109 0.000 2.367 862 D HA 0.237 4.880 4.640 0.005 0.000 0.207 862 D C 0.672 176.809 176.300 -0.271 0.000 1.034 862 D CA 0.427 54.442 54.000 0.025 0.000 0.861 862 D CB 1.444 42.236 40.800 -0.013 0.000 0.943 862 D HN 0.751 nan 8.370 nan 0.000 0.515 863 G N 0.739 109.258 108.800 -0.468 0.000 2.328 863 G HA2 0.416 4.379 3.960 0.005 0.000 0.295 863 G HA3 0.416 4.379 3.960 0.005 0.000 0.295 863 G C -1.839 172.747 174.900 -0.523 0.000 1.413 863 G CA -0.780 43.739 45.100 -0.967 0.000 0.817 863 G HN 0.062 nan 8.290 nan 0.000 0.546 864 I N -2.622 117.633 120.570 -0.525 0.000 2.934 864 I HA 0.939 5.112 4.170 0.005 0.000 0.306 864 I C -0.511 175.408 176.117 -0.330 0.000 1.110 864 I CA -1.418 59.671 61.300 -0.351 0.000 1.019 864 I CB 2.568 40.213 38.000 -0.591 0.000 1.227 864 I HN 0.634 nan 8.210 nan 0.000 0.434 865 R N 3.475 123.860 120.500 -0.192 0.000 2.507 865 R HA 0.559 4.902 4.340 0.005 0.000 0.298 865 R C -2.208 174.181 176.300 0.148 0.000 1.087 865 R CA -0.429 55.624 56.100 -0.078 0.000 0.917 865 R CB 0.866 31.157 30.300 -0.016 0.000 1.173 865 R HN 0.581 nan 8.270 nan 0.000 0.472 866 F N 3.526 123.417 119.950 -0.098 0.000 2.467 866 F HA 0.387 4.915 4.527 0.003 0.000 0.336 866 F C 0.066 175.683 175.800 -0.306 0.000 1.123 866 F CA -1.357 56.442 58.000 -0.334 0.000 0.964 866 F CB 2.061 40.875 39.000 -0.309 0.000 1.136 866 F HN 0.023 nan 8.300 nan 0.000 0.447 867 V N 5.540 125.338 119.914 -0.193 0.000 2.350 867 V HA 0.411 4.534 4.120 0.005 0.000 0.276 867 V C 0.337 176.345 176.094 -0.143 0.000 1.028 867 V CA -0.695 61.531 62.300 -0.124 0.000 0.860 867 V CB 1.046 32.820 31.823 -0.081 0.000 0.990 867 V HN 0.651 nan 8.190 nan 0.000 0.453 868 I N 2.358 122.869 120.570 -0.098 0.000 2.783 868 I HA 0.986 5.159 4.170 0.005 0.000 0.312 868 I C 0.741 176.717 176.117 -0.236 0.000 0.988 868 I CA 0.014 61.233 61.300 -0.136 0.000 1.182 868 I CB 1.434 39.307 38.000 -0.211 0.000 1.368 868 I HN 0.863 nan 8.210 nan 0.000 0.511 869 G N 3.008 111.560 108.800 -0.414 0.000 2.749 869 G HA2 -0.164 3.799 3.960 0.005 0.000 0.242 869 G HA3 -0.164 3.799 3.960 0.005 0.000 0.242 869 G C -0.725 174.024 174.900 -0.252 0.000 1.364 869 G CA 0.341 45.227 45.100 -0.356 0.000 0.888 869 G HN 1.385 nan 8.290 nan 0.000 0.566 870 K N -1.547 118.708 120.400 -0.241 0.000 2.735 870 K HA 0.393 4.716 4.320 0.005 0.000 0.295 870 K C -0.683 175.801 176.600 -0.193 0.000 1.052 870 K CA -1.015 55.159 56.287 -0.188 0.000 0.853 870 K CB 0.338 32.728 32.500 -0.184 0.000 1.535 870 K HN 0.598 nan 8.250 nan 0.000 0.383 871 N N -0.424 118.186 118.700 -0.150 0.000 2.434 871 N HA 0.334 5.077 4.740 0.005 0.000 0.266 871 N C 0.610 176.018 175.510 -0.169 0.000 1.223 871 N CA 0.851 53.816 53.050 -0.142 0.000 0.972 871 N CB 1.090 39.521 38.487 -0.094 0.000 1.207 871 N HN 0.922 nan 8.380 nan 0.000 0.525 872 G N 0.245 108.956 108.800 -0.149 0.000 2.565 872 G HA2 -0.298 3.665 3.960 0.005 0.000 0.295 872 G HA3 -0.298 3.665 3.960 0.005 0.000 0.295 872 G C 0.305 175.058 174.900 -0.245 0.000 1.165 872 G CA 0.060 45.074 45.100 -0.143 0.000 0.977 872 G HN 0.824 nan 8.290 nan 0.000 0.546 873 G N 0.084 108.724 108.800 -0.266 0.000 2.272 873 G HA2 0.514 4.476 3.960 0.005 0.000 0.247 873 G HA3 0.514 4.476 3.960 0.005 0.000 0.247 873 G C 1.591 175.719 174.900 -1.286 0.000 1.272 873 G CA 1.672 46.454 45.100 -0.530 0.000 0.921 873 G HN 2.543 nan 8.290 nan 0.000 0.495 874 G N 1.343 109.284 108.800 -1.431 0.000 2.168 874 G HA2 -0.279 3.683 3.960 0.005 0.000 0.257 874 G HA3 -0.279 3.683 3.960 0.005 0.000 0.257 874 G C 1.685 176.143 174.900 -0.736 0.000 0.997 874 G CA 1.240 45.529 45.100 -1.353 0.000 0.708 874 G HN 1.880 nan 8.290 nan 0.000 0.520 875 S N -0.030 115.362 115.700 -0.513 0.000 2.400 875 S HA -0.115 4.358 4.470 0.005 0.000 0.232 875 S C 2.397 176.838 174.600 -0.265 0.000 1.025 875 S CA 1.967 59.963 58.200 -0.339 0.000 0.993 875 S CB -0.509 62.545 63.200 -0.242 0.000 0.808 875 S HN 1.669 nan 8.310 nan 0.000 0.478 876 S N 0.458 116.019 115.700 -0.231 0.000 2.603 876 S HA 0.153 4.626 4.470 0.005 0.000 0.220 876 S C -0.073 174.432 174.600 -0.159 0.000 0.967 876 S CA -0.155 57.949 58.200 -0.160 0.000 0.920 876 S CB -0.294 62.839 63.200 -0.112 0.000 0.773 876 S HN 0.312 nan 8.310 nan 0.000 0.529 877 D N 2.819 123.085 120.400 -0.223 0.000 2.558 877 D HA 0.408 5.051 4.640 0.005 0.000 0.221 877 D C -0.323 175.791 176.300 -0.310 0.000 1.143 877 D CA 0.223 54.114 54.000 -0.183 0.000 1.010 877 D CB 0.272 41.022 40.800 -0.083 0.000 1.068 877 D HN 0.469 nan 8.370 nan 0.000 0.511 878 K N 0.646 120.897 120.400 -0.249 0.000 2.502 878 K HA 0.302 4.625 4.320 0.005 0.000 0.257 878 K C -0.453 176.098 176.600 -0.081 0.000 0.938 878 K CA -0.959 55.128 56.287 -0.334 0.000 0.819 878 K CB 2.004 34.351 32.500 -0.255 0.000 1.333 878 K HN 0.051 nan 8.250 nan 0.000 0.434 879 W N 2.135 123.378 121.300 -0.095 0.000 2.193 879 W HA 0.038 4.700 4.660 0.004 0.000 0.338 879 W C 1.019 177.660 176.519 0.204 0.000 1.310 879 W CA -0.342 57.048 57.345 0.076 0.000 1.243 879 W CB -0.192 29.342 29.460 0.123 0.000 1.165 879 W HN 0.668 nan 8.180 nan 0.000 0.566 880 N N 1.564 120.538 118.700 0.456 0.000 2.305 880 N HA -0.040 4.703 4.740 0.005 0.000 0.179 880 N C -0.079 175.658 175.510 0.379 0.000 1.019 880 N CA 1.040 54.299 53.050 0.349 0.000 0.869 880 N CB 0.248 38.860 38.487 0.209 0.000 1.000 880 N HN 0.323 nan 8.380 nan 0.000 0.431 881 K N 0.126 120.741 120.400 0.359 0.000 2.378 881 K HA 0.452 4.775 4.320 0.005 0.000 0.252 881 K C -1.192 175.583 176.600 0.291 0.000 0.931 881 K CA -0.622 55.780 56.287 0.192 0.000 0.794 881 K CB 2.215 34.766 32.500 0.084 0.000 1.181 881 K HN -0.031 nan 8.250 nan 0.000 0.425 882 F N -0.821 119.216 119.950 0.144 0.000 2.773 882 F HA 0.520 5.049 4.527 0.004 0.000 0.314 882 F C -1.698 174.252 175.800 0.250 0.000 1.160 882 F CA -1.348 56.709 58.000 0.095 0.000 0.920 882 F CB 1.099 40.214 39.000 0.191 0.000 1.323 882 F HN 0.354 nan 8.300 nan 0.000 0.457 883 K N 1.097 121.739 120.400 0.404 0.000 2.435 883 K HA 0.777 5.100 4.320 0.005 0.000 0.251 883 K C -2.199 174.696 176.600 0.492 0.000 0.954 883 K CA -1.018 55.500 56.287 0.384 0.000 0.820 883 K CB 2.848 35.456 32.500 0.180 0.000 1.292 883 K HN 0.843 nan 8.250 nan 0.000 0.436 884 L N 2.297 123.849 121.223 0.548 0.000 2.264 884 L HA 0.319 4.662 4.340 0.005 0.000 0.289 884 L C -0.875 176.221 176.870 0.376 0.000 1.044 884 L CA 0.511 55.658 54.840 0.512 0.000 0.807 884 L CB 0.601 43.002 42.059 0.570 0.000 1.192 884 L HN 0.869 nan 8.230 nan 0.000 0.425 885 E N 4.069 124.492 120.200 0.371 0.000 2.393 885 E HA 0.558 4.911 4.350 0.005 0.000 0.273 885 E C -1.692 175.248 176.600 0.567 0.000 0.918 885 E CA -0.901 55.717 56.400 0.362 0.000 0.773 885 E CB 1.725 31.558 29.700 0.221 0.000 1.275 885 E HN 0.522 nan 8.360 nan 0.000 0.451 886 Y N -0.928 119.630 120.300 0.430 0.000 2.605 886 Y HA 0.838 5.393 4.550 0.007 0.000 0.343 886 Y C -0.879 175.078 175.900 0.096 0.000 1.036 886 Y CA -1.066 57.255 58.100 0.368 0.000 1.065 886 Y CB 2.291 40.844 38.460 0.156 0.000 1.288 886 Y HN 0.566 nan 8.280 nan 0.000 0.481 887 S N 0.740 116.352 115.700 -0.147 0.000 2.537 887 S HA 0.474 4.946 4.470 0.005 0.000 0.270 887 S C -0.447 174.076 174.600 -0.128 0.000 1.142 887 S CA -0.847 56.978 58.200 -0.624 0.000 0.870 887 S CB 1.218 63.305 63.200 -1.854 0.000 1.112 887 S HN 0.874 nan 8.310 nan 0.000 0.466 888 L N 1.942 123.075 121.223 -0.150 0.000 2.416 888 L HA 0.276 4.619 4.340 0.005 0.000 0.216 888 L C 1.035 177.926 176.870 0.034 0.000 1.098 888 L CA 0.566 55.396 54.840 -0.016 0.000 0.840 888 L CB -0.079 41.963 42.059 -0.029 0.000 0.981 888 L HN 0.765 nan 8.230 nan 0.000 0.462 889 D N -3.699 116.634 120.400 -0.111 0.000 2.525 889 D HA -0.011 4.632 4.640 0.005 0.000 0.231 889 D C 0.559 176.669 176.300 -0.316 0.000 1.216 889 D CA -0.196 53.740 54.000 -0.106 0.000 0.813 889 D CB -0.201 40.520 40.800 -0.131 0.000 1.108 889 D HN -0.017 nan 8.370 nan 0.000 0.524 890 N N 0.359 118.626 118.700 -0.723 0.000 2.800 890 N HA -0.209 4.534 4.740 0.005 0.000 0.250 890 N C 0.337 175.606 175.510 -0.402 0.000 1.078 890 N CA 1.485 54.008 53.050 -0.878 0.000 0.804 890 N CB -1.000 36.907 38.487 -0.967 0.000 1.135 890 N HN 0.603 nan 8.380 nan 0.000 0.565 891 E N -1.907 118.031 120.200 -0.438 0.000 2.564 891 E HA 0.246 4.599 4.350 0.005 0.000 0.203 891 E C -0.550 175.923 176.600 -0.212 0.000 0.867 891 E CA 0.008 56.290 56.400 -0.196 0.000 1.250 891 E CB 0.448 30.057 29.700 -0.151 0.000 1.215 891 E HN 0.125 nan 8.360 nan 0.000 0.566 892 S N 0.372 115.821 115.700 -0.418 0.000 2.475 892 S HA 0.401 4.874 4.470 0.005 0.000 0.298 892 S C -1.402 172.825 174.600 -0.621 0.000 1.119 892 S CA -0.546 57.457 58.200 -0.328 0.000 1.085 892 S CB 0.677 63.747 63.200 -0.217 0.000 1.028 892 S HN 0.113 nan 8.310 nan 0.000 0.489 893 W N 0.964 122.153 121.300 -0.185 0.000 2.819 893 W HA 0.476 5.138 4.660 0.003 0.000 0.337 893 W C -0.381 175.976 176.519 -0.270 0.000 1.077 893 W CA -0.584 56.621 57.345 -0.233 0.000 1.226 893 W CB 1.631 30.981 29.460 -0.183 0.000 1.419 893 W HN 0.326 nan 8.180 nan 0.000 0.502 894 T N 1.740 116.161 114.554 -0.220 0.000 2.786 894 T HA 0.299 4.652 4.350 0.005 0.000 0.283 894 T C -0.263 174.384 174.700 -0.088 0.000 0.992 894 T CA -0.646 61.289 62.100 -0.274 0.000 0.954 894 T CB 1.008 69.521 68.868 -0.592 0.000 0.934 894 T HN 0.185 nan 8.240 nan 0.000 0.440 895 T N 4.260 118.830 114.554 0.026 0.000 2.769 895 T HA 0.193 4.546 4.350 0.005 0.000 0.293 895 T C 1.649 176.421 174.700 0.120 0.000 0.931 895 T CA -0.181 61.975 62.100 0.093 0.000 1.139 895 T CB 0.137 69.041 68.868 0.060 0.000 0.881 895 T HN 0.462 nan 8.240 nan 0.000 0.532 896 I N 1.988 122.667 120.570 0.182 0.000 2.333 896 I HA 0.132 4.304 4.170 0.005 0.000 0.246 896 I C 1.228 177.393 176.117 0.081 0.000 1.106 896 I CA 0.906 62.288 61.300 0.136 0.000 1.411 896 I CB 0.150 38.222 38.000 0.122 0.000 1.082 896 I HN 0.468 nan 8.210 nan 0.000 0.420 897 K N 0.658 121.108 120.400 0.083 0.000 2.598 897 K HA 0.282 4.605 4.320 0.005 0.000 0.271 897 K C -1.509 175.036 176.600 -0.091 0.000 0.947 897 K CA -0.521 55.731 56.287 -0.059 0.000 0.854 897 K CB 1.767 34.190 32.500 -0.129 0.000 1.401 897 K HN -0.075 nan 8.250 nan 0.000 0.415 898 E N 1.587 121.650 120.200 -0.228 0.000 2.222 898 E HA 0.419 4.772 4.350 0.005 0.000 0.267 898 E C -1.297 175.026 176.600 -0.463 0.000 0.963 898 E CA -0.862 55.434 56.400 -0.174 0.000 0.837 898 E CB 1.591 31.236 29.700 -0.091 0.000 1.183 898 E HN 0.341 nan 8.360 nan 0.000 0.403 899 Y N -0.065 120.037 120.300 -0.330 0.000 2.492 899 Y HA 0.305 4.858 4.550 0.004 0.000 0.346 899 Y C -0.708 174.932 175.900 -0.434 0.000 0.997 899 Y CA -1.116 56.701 58.100 -0.471 0.000 1.025 899 Y CB 2.090 39.979 38.460 -0.951 0.000 1.263 899 Y HN 0.378 nan 8.280 nan 0.000 0.454 900 D N 2.164 122.510 120.400 -0.089 0.000 2.473 900 D HA 0.271 4.914 4.640 0.005 0.000 0.253 900 D C -0.785 175.538 176.300 0.039 0.000 1.233 900 D CA -0.667 53.317 54.000 -0.027 0.000 0.908 900 D CB 1.060 41.856 40.800 -0.007 0.000 1.170 900 D HN 0.598 nan 8.370 nan 0.000 0.558 901 K N 2.325 122.790 120.400 0.109 0.000 2.699 901 K HA 0.171 4.494 4.320 0.005 0.000 0.210 901 K C -0.019 176.668 176.600 0.145 0.000 1.076 901 K CA -0.389 55.993 56.287 0.158 0.000 1.109 901 K CB 0.691 33.349 32.500 0.262 0.000 0.862 901 K HN 0.308 nan 8.250 nan 0.000 0.470 902 T N 0.877 115.500 114.554 0.116 0.000 2.866 902 T HA 0.053 4.406 4.350 0.005 0.000 0.293 902 T C 1.286 176.029 174.700 0.071 0.000 1.005 902 T CA 1.481 63.639 62.100 0.096 0.000 1.162 902 T CB 0.654 69.566 68.868 0.074 0.000 0.968 902 T HN 0.713 nan 8.240 nan 0.000 0.530 903 G N 2.082 110.920 108.800 0.062 0.000 2.176 903 G HA2 -0.115 3.847 3.960 0.005 0.000 0.253 903 G HA3 -0.115 3.847 3.960 0.005 0.000 0.253 903 G C 0.343 175.265 174.900 0.037 0.000 0.979 903 G CA 0.006 45.131 45.100 0.042 0.000 0.641 903 G HN 1.192 nan 8.290 nan 0.000 0.530 904 A N 0.688 123.539 122.820 0.052 0.000 2.425 904 A HA 0.624 4.947 4.320 0.005 0.000 0.242 904 A C -0.859 176.739 177.584 0.022 0.000 1.077 904 A CA -0.199 51.865 52.037 0.045 0.000 0.781 904 A CB -0.175 18.866 19.000 0.070 0.000 1.020 904 A HN 0.279 nan 8.150 nan 0.000 0.494 905 P HA 0.279 nan 4.420 nan 0.000 0.266 905 P C 0.102 177.387 177.300 -0.026 0.000 1.193 905 P CA 0.461 63.556 63.100 -0.009 0.000 0.770 905 P CB 0.328 32.022 31.700 -0.010 0.000 0.836 906 A N 1.911 124.704 122.820 -0.046 0.000 2.448 906 A HA 0.546 4.869 4.320 0.005 0.000 0.239 906 A C 0.826 178.359 177.584 -0.085 0.000 1.080 906 A CA 0.894 52.885 52.037 -0.078 0.000 0.779 906 A CB -0.756 18.188 19.000 -0.092 0.000 1.026 906 A HN 0.904 nan 8.150 nan 0.000 0.499 907 G N 0.069 108.798 108.800 -0.119 0.000 2.371 907 G HA2 0.073 4.036 3.960 0.005 0.000 0.663 907 G HA3 0.073 4.036 3.960 0.005 0.000 0.663 907 G C -0.751 174.077 174.900 -0.120 0.000 1.311 907 G CA -0.496 44.534 45.100 -0.117 0.000 0.985 907 G HN 0.867 nan 8.290 nan 0.000 0.566 908 K N 0.164 120.500 120.400 -0.107 0.000 2.485 908 K HA 0.321 4.644 4.320 0.005 0.000 0.277 908 K C -0.758 175.803 176.600 -0.066 0.000 0.990 908 K CA 0.536 56.765 56.287 -0.096 0.000 0.994 908 K CB 0.688 33.143 32.500 -0.074 0.000 0.906 908 K HN 0.571 nan 8.250 nan 0.000 0.488 909 D N 2.070 122.433 120.400 -0.063 0.000 2.575 909 D HA 0.132 4.775 4.640 0.005 0.000 0.250 909 D C -1.267 175.026 176.300 -0.013 0.000 1.279 909 D CA -0.562 53.425 54.000 -0.022 0.000 0.925 909 D CB 1.259 42.059 40.800 -0.000 0.000 1.261 909 D HN 0.082 nan 8.370 nan 0.000 0.567 910 V N 5.056 124.971 119.914 0.002 0.000 2.405 910 V HA 0.256 4.379 4.120 0.005 0.000 0.264 910 V C 0.269 176.383 176.094 0.033 0.000 1.048 910 V CA -0.438 61.866 62.300 0.007 0.000 0.966 910 V CB 0.630 32.455 31.823 0.003 0.000 1.015 910 V HN 0.499 nan 8.190 nan 0.000 0.477 911 I N 5.059 125.649 120.570 0.034 0.000 2.297 911 I HA 0.456 4.629 4.170 0.005 0.000 0.291 911 I C 0.224 176.339 176.117 -0.002 0.000 1.033 911 I CA 0.033 61.362 61.300 0.048 0.000 1.253 911 I CB 0.896 38.917 38.000 0.036 0.000 1.396 911 I HN 0.730 nan 8.210 nan 0.000 0.476 912 E N 5.902 126.110 120.200 0.014 0.000 2.224 912 E HA 0.431 4.784 4.350 0.005 0.000 0.265 912 E C -1.129 175.444 176.600 -0.045 0.000 0.878 912 E CA -0.493 55.875 56.400 -0.053 0.000 0.759 912 E CB 1.804 31.482 29.700 -0.037 0.000 1.164 912 E HN 0.415 nan 8.360 nan 0.000 0.414 913 E N 1.903 122.014 120.200 -0.148 0.000 2.266 913 E HA 0.391 4.743 4.350 0.005 0.000 0.268 913 E C -1.239 175.116 176.600 -0.407 0.000 0.879 913 E CA -0.790 55.511 56.400 -0.165 0.000 0.762 913 E CB 2.229 31.916 29.700 -0.022 0.000 1.199 913 E HN 0.296 nan 8.360 nan 0.000 0.422 914 S N 1.658 117.188 115.700 -0.283 0.000 2.454 914 S HA 0.521 4.993 4.470 0.005 0.000 0.306 914 S C -0.449 174.049 174.600 -0.171 0.000 1.100 914 S CA -0.663 57.345 58.200 -0.320 0.000 1.087 914 S CB 0.330 63.450 63.200 -0.134 0.000 1.019 914 S HN 0.280 nan 8.310 nan 0.000 0.480 915 F N 3.323 123.262 119.950 -0.018 0.000 2.350 915 F HA 0.215 4.747 4.527 0.007 0.000 0.365 915 F C 1.960 177.748 175.800 -0.020 0.000 1.122 915 F CA -0.823 57.163 58.000 -0.024 0.000 1.139 915 F CB 0.707 39.681 39.000 -0.044 0.000 1.220 915 F HN 0.723 nan 8.300 nan 0.000 0.499 916 E N 0.815 121.108 120.200 0.154 0.000 2.049 916 E HA -0.161 4.192 4.350 0.005 0.000 0.198 916 E C 0.098 176.740 176.600 0.070 0.000 1.007 916 E CA 1.135 57.583 56.400 0.081 0.000 0.809 916 E CB -0.648 29.088 29.700 0.060 0.000 0.749 916 E HN 0.362 nan 8.360 nan 0.000 0.450 917 T N 4.211 118.809 114.554 0.072 0.000 2.733 917 T HA 0.342 4.695 4.350 0.005 0.000 0.294 917 T C -2.430 172.303 174.700 0.055 0.000 0.956 917 T CA -1.408 60.719 62.100 0.044 0.000 0.987 917 T CB 1.488 70.366 68.868 0.016 0.000 0.920 917 T HN 0.013 nan 8.240 nan 0.000 0.470 918 P HA 0.109 nan 4.420 nan 0.000 0.266 918 P C -0.560 176.725 177.300 -0.024 0.000 1.186 918 P CA 0.071 63.212 63.100 0.068 0.000 0.767 918 P CB 0.407 32.131 31.700 0.040 0.000 0.820 919 I N 1.169 121.694 120.570 -0.075 0.000 2.378 919 I HA 0.171 4.344 4.170 0.005 0.000 0.291 919 I C 0.505 176.482 176.117 -0.234 0.000 0.992 919 I CA -0.509 60.604 61.300 -0.312 0.000 1.154 919 I CB 1.642 39.190 38.000 -0.754 0.000 1.315 919 I HN 0.192 nan 8.210 nan 0.000 0.448 920 S N 5.152 120.732 115.700 -0.200 0.000 2.439 920 S HA 0.741 5.213 4.470 0.005 0.000 0.282 920 S C -0.323 174.238 174.600 -0.065 0.000 1.170 920 S CA -0.356 57.789 58.200 -0.091 0.000 1.054 920 S CB 0.184 63.364 63.200 -0.034 0.000 0.956 920 S HN 0.699 nan 8.310 nan 0.000 0.490 921 A N 4.186 126.992 122.820 -0.023 0.000 2.572 921 A HA 0.597 4.920 4.320 0.005 0.000 0.295 921 A C 0.209 177.800 177.584 0.011 0.000 1.072 921 A CA -0.718 51.358 52.037 0.066 0.000 0.691 921 A CB 1.342 20.409 19.000 0.111 0.000 1.291 921 A HN 0.744 nan 8.150 nan 0.000 0.404 922 K N -0.632 119.752 120.400 -0.027 0.000 2.335 922 K HA 0.270 4.592 4.320 0.005 0.000 0.195 922 K C -1.040 175.263 176.600 -0.495 0.000 1.058 922 K CA 0.732 56.847 56.287 -0.286 0.000 0.988 922 K CB 0.224 32.492 32.500 -0.387 0.000 0.880 922 K HN 0.670 nan 8.250 nan 0.000 0.513 923 Y N 0.023 120.369 120.300 0.076 0.000 2.442 923 Y HA 0.461 5.015 4.550 0.007 0.000 0.344 923 Y C -0.842 175.257 175.900 0.332 0.000 0.976 923 Y CA -1.027 57.176 58.100 0.172 0.000 1.040 923 Y CB 1.884 40.429 38.460 0.143 0.000 1.228 923 Y HN -0.146 nan 8.280 nan 0.000 0.451 924 I N 4.815 125.691 120.570 0.511 0.000 2.569 924 I HA 0.646 4.818 4.170 0.005 0.000 0.290 924 I C -1.249 175.189 176.117 0.535 0.000 1.088 924 I CA -0.593 61.051 61.300 0.574 0.000 1.047 924 I CB 1.264 39.579 38.000 0.524 0.000 1.237 924 I HN 0.863 nan 8.210 nan 0.000 0.421 925 R N 6.850 127.653 120.500 0.506 0.000 2.764 925 R HA 0.585 4.928 4.340 0.005 0.000 0.270 925 R C -2.245 174.325 176.300 0.451 0.000 1.014 925 R CA -1.013 55.297 56.100 0.349 0.000 0.904 925 R CB 1.572 31.920 30.300 0.080 0.000 1.236 925 R HN 0.544 nan 8.270 nan 0.000 0.466 926 L N 1.475 122.982 121.223 0.473 0.000 2.309 926 L HA 0.487 4.830 4.340 0.005 0.000 0.282 926 L C -0.679 176.445 176.870 0.424 0.000 1.036 926 L CA -0.599 54.584 54.840 0.572 0.000 0.806 926 L CB 2.227 44.740 42.059 0.757 0.000 1.220 926 L HN 0.784 nan 8.230 nan 0.000 0.429 927 T N 1.867 116.541 114.554 0.201 0.000 2.879 927 T HA 0.189 4.542 4.350 0.005 0.000 0.290 927 T C -0.262 174.179 174.700 -0.432 0.000 0.993 927 T CA -0.659 61.370 62.100 -0.118 0.000 0.975 927 T CB 1.387 70.188 68.868 -0.112 0.000 0.981 927 T HN 0.425 nan 8.240 nan 0.000 0.439 928 N N 2.398 120.474 118.700 -1.041 0.000 2.412 928 N HA 0.085 4.828 4.740 0.005 0.000 0.258 928 N C 0.606 175.898 175.510 -0.364 0.000 1.236 928 N CA 0.375 52.794 53.050 -1.051 0.000 0.882 928 N CB 0.420 38.170 38.487 -1.228 0.000 1.066 928 N HN 0.620 nan 8.380 nan 0.000 0.465 929 M N 0.986 120.474 119.600 -0.187 0.000 2.313 929 M HA 0.177 4.660 4.480 0.005 0.000 0.273 929 M C -0.122 176.158 176.300 -0.033 0.000 1.049 929 M CA 0.129 55.387 55.300 -0.071 0.000 1.004 929 M CB 0.359 32.949 32.600 -0.017 0.000 1.461 929 M HN 0.557 nan 8.290 nan 0.000 0.514 930 E N 0.647 120.831 120.200 -0.028 0.000 2.321 930 E HA 0.220 4.573 4.350 0.005 0.000 0.281 930 E C -1.241 175.386 176.600 0.046 0.000 0.910 930 E CA -0.605 55.808 56.400 0.021 0.000 0.770 930 E CB 1.397 31.128 29.700 0.052 0.000 1.225 930 E HN 0.024 nan 8.360 nan 0.000 0.417 931 N N 2.769 121.501 118.700 0.054 0.000 2.292 931 N HA 0.064 4.807 4.740 0.005 0.000 0.258 931 N C -0.689 174.887 175.510 0.111 0.000 1.261 931 N CA 0.795 53.894 53.050 0.083 0.000 0.845 931 N CB 0.284 38.811 38.487 0.068 0.000 1.064 931 N HN 0.476 nan 8.380 nan 0.000 0.471 932 I N 1.684 122.345 120.570 0.151 0.000 2.534 932 I HA 0.186 4.359 4.170 0.005 0.000 0.288 932 I C -0.438 175.766 176.117 0.144 0.000 1.077 932 I CA -0.736 60.658 61.300 0.158 0.000 1.051 932 I CB 1.421 39.552 38.000 0.218 0.000 1.234 932 I HN 0.341 nan 8.210 nan 0.000 0.425 933 N N 7.372 126.134 118.700 0.103 0.000 3.243 933 N HA 0.192 4.934 4.740 0.005 0.000 0.310 933 N C -1.184 174.372 175.510 0.076 0.000 1.313 933 N CA 0.291 53.393 53.050 0.087 0.000 1.204 933 N CB -0.071 38.448 38.487 0.054 0.000 1.483 933 N HN 0.469 nan 8.380 nan 0.000 0.553 934 K N -0.046 120.423 120.400 0.116 0.000 2.435 934 K HA 0.292 4.615 4.320 0.005 0.000 0.251 934 K C -0.448 176.293 176.600 0.235 0.000 0.954 934 K CA -0.849 55.502 56.287 0.106 0.000 0.820 934 K CB 1.291 33.826 32.500 0.058 0.000 1.292 934 K HN 0.001 nan 8.250 nan 0.000 0.436 935 W N 1.573 122.852 121.300 -0.035 0.000 1.716 935 W HA 0.344 5.007 4.660 0.004 0.000 0.389 935 W C 0.078 176.528 176.519 -0.116 0.000 1.745 935 W CA -0.409 56.898 57.345 -0.063 0.000 1.911 935 W CB -0.164 29.291 29.460 -0.007 0.000 1.416 935 W HN 0.275 nan 8.180 nan 0.000 0.750 936 L N 0.845 122.135 121.223 0.112 0.000 2.464 936 L HA 0.417 4.760 4.340 0.005 0.000 0.266 936 L C -0.143 176.597 176.870 -0.216 0.000 0.965 936 L CA -0.819 53.839 54.840 -0.303 0.000 0.833 936 L CB 1.930 43.567 42.059 -0.703 0.000 1.296 936 L HN 0.344 nan 8.230 nan 0.000 0.405 937 T N -1.252 112.960 114.554 -0.571 0.000 2.885 937 T HA 0.839 5.191 4.350 0.005 0.000 0.285 937 T C -0.706 173.486 174.700 -0.847 0.000 1.019 937 T CA -0.589 61.206 62.100 -0.507 0.000 1.010 937 T CB 1.697 70.267 68.868 -0.497 0.000 1.022 937 T HN 0.228 nan 8.240 nan 0.000 0.466 938 F N -0.327 119.572 119.950 -0.085 0.000 2.662 938 F HA 0.623 5.152 4.527 0.004 0.000 0.312 938 F C 0.963 176.743 175.800 -0.032 0.000 1.113 938 F CA -1.065 56.911 58.000 -0.040 0.000 0.951 938 F CB 2.438 41.556 39.000 0.196 0.000 1.344 938 F HN 0.630 nan 8.300 nan 0.000 0.462 939 S N -0.662 115.120 115.700 0.137 0.000 2.691 939 S HA 0.226 4.699 4.470 0.005 0.000 0.258 939 S C -0.815 173.820 174.600 0.058 0.000 1.078 939 S CA 0.001 58.234 58.200 0.055 0.000 1.000 939 S CB 0.991 64.182 63.200 -0.016 0.000 0.942 939 S HN 0.597 nan 8.310 nan 0.000 0.521 940 E N -0.353 119.832 120.200 -0.024 0.000 2.422 940 E HA 0.500 4.853 4.350 0.005 0.000 0.289 940 E C -2.282 174.156 176.600 -0.270 0.000 0.985 940 E CA -0.329 56.063 56.400 -0.013 0.000 0.812 940 E CB 0.865 30.564 29.700 -0.001 0.000 1.226 940 E HN 0.077 nan 8.360 nan 0.000 0.419 941 F N 1.970 121.948 119.950 0.048 0.000 2.536 941 F HA 0.847 5.376 4.527 0.003 0.000 0.322 941 F C -0.019 175.892 175.800 0.185 0.000 1.144 941 F CA -0.546 57.475 58.000 0.035 0.000 0.924 941 F CB 2.233 41.048 39.000 -0.308 0.000 1.181 941 F HN 0.485 nan 8.300 nan 0.000 0.438 942 A N 4.087 127.203 122.820 0.492 0.000 2.498 942 A HA 0.935 5.258 4.320 0.005 0.000 0.298 942 A C -0.986 176.806 177.584 0.346 0.000 1.075 942 A CA -0.732 51.500 52.037 0.325 0.000 0.714 942 A CB 1.469 20.581 19.000 0.186 0.000 1.299 942 A HN 0.783 nan 8.150 nan 0.000 0.407 943 I N -1.289 119.418 120.570 0.228 0.000 2.910 943 I HA 0.895 5.068 4.170 0.005 0.000 0.310 943 I C -1.029 175.128 176.117 0.067 0.000 1.043 943 I CA -1.230 60.163 61.300 0.155 0.000 1.053 943 I CB 2.138 40.245 38.000 0.179 0.000 1.242 943 I HN 0.242 nan 8.210 nan 0.000 0.452 944 V N 2.682 122.602 119.914 0.011 0.000 2.487 944 V HA 0.684 4.806 4.120 0.005 0.000 0.298 944 V C -0.134 175.961 176.094 0.002 0.000 1.028 944 V CA -0.126 62.166 62.300 -0.013 0.000 0.860 944 V CB 1.053 32.836 31.823 -0.067 0.000 0.991 944 V HN 0.939 nan 8.190 nan 0.000 0.427 945 S N 0.000 115.710 115.700 0.016 0.000 2.498 945 S HA 0.000 4.473 4.470 0.005 0.000 0.327 945 S CA 0.000 58.215 58.200 0.025 0.000 1.107 945 S CB 0.000 63.224 63.200 0.040 0.000 0.593 945 S HN 0.000 nan 8.310 nan 0.000 0.517