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_C DATA FIRST_RESID 808 DATA SEQUENCE PSLIRSESWQ VYEGNEANLL DGDDNTGVWY KTLNGDTSLA GEFIGLDLGK DATA SEQUENCE EIKLDGIRFV IGKNGGGSSD KWNKFKLEYS LDNESWTTIK EYDKTGAPAG DATA SEQUENCE KDVIEESFET PISAKYIRLT NMENINKWLT FSEFAIVSDE 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 808 P HA 0.000 nan 4.420 nan 0.000 0.216 808 P C 0.000 177.327 177.300 0.045 0.000 1.155 808 P CA 0.000 63.130 63.100 0.051 0.000 0.800 808 P CB 0.000 31.754 31.700 0.090 0.000 0.726 809 S N 0.592 116.313 115.700 0.035 0.000 2.566 809 S HA 0.735 5.206 4.470 0.002 0.000 0.298 809 S C -0.526 174.082 174.600 0.014 0.000 1.083 809 S CA -0.934 57.283 58.200 0.029 0.000 0.978 809 S CB 1.563 64.780 63.200 0.028 0.000 1.073 809 S HN 0.491 nan 8.310 nan 0.000 0.491 810 L N 2.585 123.800 121.223 -0.014 0.000 2.410 810 L HA 0.507 4.848 4.340 0.002 0.000 0.273 810 L C -0.449 176.391 176.870 -0.049 0.000 1.152 810 L CA -0.036 54.754 54.840 -0.083 0.000 0.855 810 L CB -0.004 42.001 42.059 -0.089 0.000 1.129 810 L HN 0.718 nan 8.230 nan 0.000 0.463 811 I N 2.689 123.219 120.570 -0.067 0.000 2.465 811 I HA 0.857 5.028 4.170 0.002 0.000 0.291 811 I C -0.745 175.312 176.117 -0.100 0.000 1.014 811 I CA -0.889 60.426 61.300 0.025 0.000 1.093 811 I CB 1.906 40.028 38.000 0.203 0.000 1.267 811 I HN 0.703 nan 8.210 nan 0.000 0.431 812 R N 2.485 122.812 120.500 -0.288 0.000 2.752 812 R HA 0.521 4.862 4.340 0.002 0.000 0.271 812 R C -1.210 174.230 176.300 -1.433 0.000 1.026 812 R CA -0.902 54.658 56.100 -0.899 0.000 0.901 812 R CB 0.400 30.226 30.300 -0.790 0.000 1.243 812 R HN 0.495 nan 8.270 nan 0.000 0.463 813 S N 0.721 115.042 115.700 -2.298 0.000 2.544 813 S HA 0.001 4.472 4.470 0.002 0.000 0.290 813 S C 0.336 174.205 174.600 -1.219 0.000 1.276 813 S CA -0.175 56.878 58.200 -1.911 0.000 1.075 813 S CB 0.280 62.267 63.200 -2.022 0.000 0.849 813 S HN 0.613 nan 8.310 nan 0.000 0.494 814 E N 1.888 121.695 120.200 -0.656 0.000 2.347 814 E HA -0.098 4.253 4.350 0.002 0.000 0.196 814 E C 1.898 178.354 176.600 -0.239 0.000 1.008 814 E CA 0.879 57.065 56.400 -0.357 0.000 0.852 814 E CB 0.033 29.614 29.700 -0.199 0.000 0.783 814 E HN 0.767 nan 8.360 nan 0.000 0.505 815 S N -0.013 115.534 115.700 -0.256 0.000 2.461 815 S HA -0.081 4.390 4.470 0.002 0.000 0.228 815 S C 0.548 175.179 174.600 0.050 0.000 1.005 815 S CA -0.213 57.938 58.200 -0.082 0.000 0.942 815 S CB -0.270 62.904 63.200 -0.043 0.000 0.776 815 S HN 0.150 nan 8.310 nan 0.000 0.514 816 W N 2.906 124.107 121.300 -0.164 0.000 2.209 816 W HA 0.399 5.059 4.660 0.001 0.000 0.344 816 W C 0.514 177.005 176.519 -0.047 0.000 1.285 816 W CA -1.081 56.173 57.345 -0.152 0.000 1.267 816 W CB -0.352 28.895 29.460 -0.355 0.000 1.167 816 W HN 0.356 nan 8.180 nan 0.000 0.574 817 Q N 1.003 120.923 119.800 0.200 0.000 2.330 817 Q HA 0.375 4.716 4.340 0.002 0.000 0.269 817 Q C -0.726 175.365 176.000 0.151 0.000 1.022 817 Q CA -0.988 54.881 55.803 0.110 0.000 0.796 817 Q CB 2.468 31.182 28.738 -0.041 0.000 1.271 817 Q HN 0.089 nan 8.270 nan 0.000 0.450 818 V N 3.500 123.507 119.914 0.154 0.000 2.479 818 V HA -0.085 4.037 4.120 0.002 0.000 0.281 818 V C -0.018 176.074 176.094 -0.004 0.000 1.031 818 V CA 0.645 62.967 62.300 0.037 0.000 1.038 818 V CB -0.027 31.799 31.823 0.005 0.000 0.981 818 V HN 0.794 nan 8.190 nan 0.000 0.478 819 Y N 3.953 124.136 120.300 -0.195 0.000 2.500 819 Y HA 0.357 4.908 4.550 0.003 0.000 0.284 819 Y C 0.970 176.795 175.900 -0.126 0.000 1.118 819 Y CA 0.503 58.464 58.100 -0.232 0.000 1.241 819 Y CB 0.654 38.843 38.460 -0.450 0.000 1.171 819 Y HN 0.615 nan 8.280 nan 0.000 0.540 820 E N 0.170 120.280 120.200 -0.149 0.000 2.308 820 E HA 0.479 4.830 4.350 0.002 0.000 0.275 820 E C -0.471 176.102 176.600 -0.046 0.000 0.890 820 E CA -0.004 56.317 56.400 -0.132 0.000 0.754 820 E CB 1.727 31.438 29.700 0.019 0.000 1.207 820 E HN 0.502 nan 8.360 nan 0.000 0.426 821 G N 2.883 111.647 108.800 -0.059 0.000 2.660 821 G HA2 -0.230 3.731 3.960 0.002 0.000 0.247 821 G HA3 -0.230 3.731 3.960 0.002 0.000 0.247 821 G C -0.951 173.922 174.900 -0.045 0.000 1.328 821 G CA -0.235 44.841 45.100 -0.040 0.000 0.884 821 G HN 0.685 nan 8.290 nan 0.000 0.531 822 N N -0.919 117.766 118.700 -0.025 0.000 2.225 822 N HA 0.524 5.266 4.740 0.002 0.000 0.298 822 N C 0.904 176.420 175.510 0.010 0.000 1.076 822 N CA -0.212 52.832 53.050 -0.009 0.000 0.792 822 N CB 1.564 40.051 38.487 -0.000 0.000 1.498 822 N HN 0.592 nan 8.380 nan 0.000 0.474 823 E N 1.481 121.700 120.200 0.032 0.000 2.401 823 E HA -0.159 4.192 4.350 0.002 0.000 0.199 823 E C 1.378 178.018 176.600 0.066 0.000 1.023 823 E CA 0.755 57.196 56.400 0.069 0.000 0.859 823 E CB -0.018 29.745 29.700 0.104 0.000 0.780 823 E HN 0.665 nan 8.360 nan 0.000 0.523 824 A N 1.903 124.752 122.820 0.047 0.000 1.978 824 A HA -0.233 4.088 4.320 0.002 0.000 0.220 824 A C 1.721 179.338 177.584 0.054 0.000 1.170 824 A CA 1.366 53.430 52.037 0.045 0.000 0.636 824 A CB -0.371 18.648 19.000 0.032 0.000 0.810 824 A HN 0.163 nan 8.150 nan 0.000 0.448 825 N N 0.102 118.832 118.700 0.050 0.000 2.364 825 N HA -0.080 4.662 4.740 0.002 0.000 0.183 825 N C 1.202 176.765 175.510 0.088 0.000 1.022 825 N CA 0.988 54.070 53.050 0.054 0.000 0.883 825 N CB -0.445 38.064 38.487 0.036 0.000 0.965 825 N HN 0.570 nan 8.380 nan 0.000 0.438 826 L N -0.473 120.828 121.223 0.130 0.000 2.591 826 L HA 0.160 4.501 4.340 0.002 0.000 0.228 826 L C 0.741 177.744 176.870 0.221 0.000 1.133 826 L CA 0.394 55.369 54.840 0.225 0.000 0.880 826 L CB 0.103 42.345 42.059 0.306 0.000 1.033 826 L HN 0.064 nan 8.230 nan 0.000 0.450 827 L N -0.598 120.707 121.223 0.136 0.000 3.510 827 L HA 0.124 4.465 4.340 0.002 0.000 0.324 827 L C 0.367 177.285 176.870 0.081 0.000 1.307 827 L CA -0.122 54.789 54.840 0.117 0.000 1.011 827 L CB 0.443 42.561 42.059 0.099 0.000 1.422 827 L HN 0.084 nan 8.230 nan 0.000 0.617 828 D N -0.537 119.904 120.400 0.068 0.000 2.349 828 D HA 0.097 4.738 4.640 0.002 0.000 0.214 828 D C 1.410 177.735 176.300 0.041 0.000 1.063 828 D CA 0.534 54.563 54.000 0.048 0.000 0.847 828 D CB 0.529 41.352 40.800 0.039 0.000 0.933 828 D HN 0.178 nan 8.370 nan 0.000 0.513 829 G N 0.558 109.386 108.800 0.047 0.000 2.155 829 G HA2 -0.265 3.696 3.960 0.002 0.000 0.257 829 G HA3 -0.265 3.696 3.960 0.002 0.000 0.257 829 G C -0.385 174.530 174.900 0.024 0.000 0.983 829 G CA 0.279 45.402 45.100 0.038 0.000 0.676 829 G HN 0.575 nan 8.290 nan 0.000 0.528 830 D N -0.109 120.304 120.400 0.021 0.000 2.471 830 D HA 0.485 5.126 4.640 0.002 0.000 0.245 830 D C 0.920 177.222 176.300 0.002 0.000 1.116 830 D CA -0.723 53.283 54.000 0.010 0.000 0.853 830 D CB 0.849 41.655 40.800 0.010 0.000 1.123 830 D HN -0.065 nan 8.370 nan 0.000 0.540 831 D N 1.982 122.378 120.400 -0.007 0.000 2.221 831 D HA -0.125 4.516 4.640 0.002 0.000 0.204 831 D C 0.850 177.135 176.300 -0.025 0.000 0.982 831 D CA 0.836 54.824 54.000 -0.020 0.000 0.857 831 D CB 0.269 41.056 40.800 -0.023 0.000 0.934 831 D HN 0.392 nan 8.370 nan 0.000 0.475 832 N N -0.083 118.605 118.700 -0.019 0.000 2.322 832 N HA -0.009 4.732 4.740 0.002 0.000 0.194 832 N C -0.041 175.457 175.510 -0.021 0.000 1.126 832 N CA 0.230 53.266 53.050 -0.025 0.000 0.845 832 N CB 0.548 39.022 38.487 -0.021 0.000 0.976 832 N HN 0.221 nan 8.380 nan 0.000 0.475 833 T N -2.240 112.307 114.554 -0.011 0.000 2.807 833 T HA 0.802 5.153 4.350 0.002 0.000 0.279 833 T C 0.333 175.035 174.700 0.004 0.000 0.993 833 T CA -0.810 61.288 62.100 -0.003 0.000 0.970 833 T CB 2.497 71.370 68.868 0.007 0.000 0.950 833 T HN 0.053 nan 8.240 nan 0.000 0.441 834 G N 0.859 109.659 108.800 -0.000 0.000 2.782 834 G HA2 0.667 4.629 3.960 0.002 0.000 0.304 834 G HA3 0.667 4.629 3.960 0.002 0.000 0.304 834 G C -1.747 173.155 174.900 0.003 0.000 1.315 834 G CA -0.821 44.286 45.100 0.013 0.000 0.791 834 G HN 0.888 nan 8.290 nan 0.000 0.519 835 V N -0.167 119.744 119.914 -0.006 0.000 2.760 835 V HA 0.578 4.699 4.120 0.002 0.000 0.309 835 V C -1.466 174.583 176.094 -0.075 0.000 1.077 835 V CA -0.710 61.529 62.300 -0.102 0.000 0.910 835 V CB 2.307 33.958 31.823 -0.286 0.000 1.008 835 V HN 0.695 nan 8.190 nan 0.000 0.424 836 W N 5.015 126.178 121.300 -0.227 0.000 2.376 836 W HA 0.634 5.295 4.660 0.002 0.000 0.312 836 W C -1.379 175.030 176.519 -0.183 0.000 1.060 836 W CA -1.659 55.625 57.345 -0.102 0.000 1.221 836 W CB 1.155 30.704 29.460 0.148 0.000 1.281 836 W HN 0.524 nan 8.180 nan 0.000 0.456 837 Y N 4.517 124.983 120.300 0.277 0.000 2.341 837 Y HA 0.218 4.769 4.550 0.002 0.000 0.337 837 Y C 0.659 176.335 175.900 -0.373 0.000 1.014 837 Y CA -0.821 57.244 58.100 -0.058 0.000 1.111 837 Y CB 1.554 39.884 38.460 -0.217 0.000 1.194 837 Y HN 0.285 nan 8.280 nan 0.000 0.462 838 K N 2.520 122.554 120.400 -0.610 0.000 2.276 838 K HA 0.273 4.594 4.320 0.002 0.000 0.283 838 K C -0.455 175.706 176.600 -0.731 0.000 1.044 838 K CA -0.433 54.957 56.287 -1.496 0.000 0.944 838 K CB 0.605 32.011 32.500 -1.823 0.000 1.012 838 K HN 0.748 nan 8.250 nan 0.000 0.472 839 T N 2.256 116.403 114.554 -0.679 0.000 2.882 839 T HA 0.334 4.685 4.350 0.002 0.000 0.287 839 T C 0.734 175.383 174.700 -0.086 0.000 0.992 839 T CA -0.997 60.993 62.100 -0.183 0.000 1.076 839 T CB 0.891 69.757 68.868 -0.004 0.000 0.961 839 T HN 0.460 nan 8.240 nan 0.000 0.490 840 L N 1.310 122.549 121.223 0.026 0.000 2.946 840 L HA 0.398 4.739 4.340 0.002 0.000 0.189 840 L C 0.872 177.787 176.870 0.076 0.000 1.249 840 L CA -1.100 53.763 54.840 0.038 0.000 1.098 840 L CB -0.133 41.948 42.059 0.036 0.000 2.064 840 L HN 0.763 nan 8.230 nan 0.000 0.522 841 N N 0.765 119.503 118.700 0.064 0.000 2.735 841 N HA -0.179 4.562 4.740 0.002 0.000 0.248 841 N C 0.564 176.119 175.510 0.076 0.000 1.083 841 N CA 0.981 54.072 53.050 0.067 0.000 0.703 841 N CB -1.257 37.277 38.487 0.079 0.000 1.005 841 N HN 0.967 nan 8.380 nan 0.000 0.550 842 G N 0.904 109.749 108.800 0.075 0.000 2.256 842 G HA2 -0.279 3.683 3.960 0.002 0.000 0.272 842 G HA3 -0.279 3.683 3.960 0.002 0.000 0.272 842 G C -0.037 174.933 174.900 0.117 0.000 1.076 842 G CA 0.291 45.441 45.100 0.082 0.000 0.882 842 G HN 0.586 nan 8.290 nan 0.000 0.497 843 D N -1.285 119.214 120.400 0.164 0.000 2.723 843 D HA -0.151 4.491 4.640 0.002 0.000 0.236 843 D C 0.282 176.716 176.300 0.225 0.000 1.138 843 D CA 1.778 55.945 54.000 0.279 0.000 0.676 843 D CB -1.579 39.410 40.800 0.316 0.000 1.069 843 D HN 0.679 nan 8.370 nan 0.000 0.430 844 T N 0.261 114.919 114.554 0.174 0.000 2.879 844 T HA 0.301 4.653 4.350 0.002 0.000 0.290 844 T C -0.173 174.639 174.700 0.187 0.000 0.993 844 T CA -0.492 61.705 62.100 0.162 0.000 0.975 844 T CB 2.258 71.200 68.868 0.124 0.000 0.981 844 T HN 0.021 nan 8.240 nan 0.000 0.439 845 S N 4.047 119.887 115.700 0.233 0.000 2.448 845 S HA 0.428 4.899 4.470 0.002 0.000 0.279 845 S C 0.299 175.051 174.600 0.252 0.000 1.195 845 S CA -0.780 57.617 58.200 0.327 0.000 1.051 845 S CB -0.388 63.121 63.200 0.515 0.000 0.948 845 S HN 0.496 nan 8.310 nan 0.000 0.493 846 L N 4.172 125.516 121.223 0.203 0.000 2.426 846 L HA 0.328 4.670 4.340 0.002 0.000 0.271 846 L C 1.090 178.000 176.870 0.066 0.000 1.169 846 L CA -0.763 54.147 54.840 0.116 0.000 0.836 846 L CB 0.249 42.359 42.059 0.085 0.000 1.112 846 L HN 0.752 nan 8.230 nan 0.000 0.465 847 A N 2.318 125.150 122.820 0.020 0.000 2.584 847 A HA 0.330 4.651 4.320 0.002 0.000 0.239 847 A C 1.241 178.799 177.584 -0.042 0.000 1.043 847 A CA 0.839 52.853 52.037 -0.039 0.000 0.756 847 A CB -0.346 18.641 19.000 -0.022 0.000 0.963 847 A HN 1.168 nan 8.150 nan 0.000 0.511 848 G N 1.590 110.336 108.800 -0.091 0.000 2.213 848 G HA2 -0.187 3.774 3.960 0.002 0.000 0.226 848 G HA3 -0.187 3.774 3.960 0.002 0.000 0.226 848 G C 0.106 175.002 174.900 -0.007 0.000 0.992 848 G CA 0.359 45.415 45.100 -0.073 0.000 0.632 848 G HN 0.886 nan 8.290 nan 0.000 0.511 849 E N -0.248 119.952 120.200 -0.000 0.000 2.392 849 E HA 0.585 4.936 4.350 0.002 0.000 0.259 849 E C -0.078 176.574 176.600 0.087 0.000 1.108 849 E CA 0.226 56.656 56.400 0.051 0.000 0.916 849 E CB 0.437 30.305 29.700 0.280 0.000 0.989 849 E HN 0.740 nan 8.360 nan 0.000 0.432 850 F N 0.053 119.978 119.950 -0.042 0.000 2.650 850 F HA 0.600 5.128 4.527 0.002 0.000 0.310 850 F C -1.562 174.161 175.800 -0.127 0.000 1.112 850 F CA -1.107 56.866 58.000 -0.046 0.000 0.986 850 F CB 0.944 39.784 39.000 -0.267 0.000 1.285 850 F HN 0.348 nan 8.300 nan 0.000 0.440 851 I N 2.201 122.865 120.570 0.157 0.000 2.647 851 I HA 0.942 5.113 4.170 0.002 0.000 0.295 851 I C -0.402 175.557 176.117 -0.263 0.000 1.078 851 I CA -0.421 60.722 61.300 -0.261 0.000 1.048 851 I CB 1.981 39.589 38.000 -0.653 0.000 1.239 851 I HN 1.131 nan 8.210 nan 0.000 0.421 852 G N 6.293 114.854 108.800 -0.399 0.000 2.474 852 G HA2 0.368 4.330 3.960 0.002 0.000 0.234 852 G HA3 0.368 4.330 3.960 0.002 0.000 0.234 852 G C -2.087 172.683 174.900 -0.217 0.000 1.204 852 G CA -0.671 44.238 45.100 -0.319 0.000 0.939 852 G HN 0.550 nan 8.290 nan 0.000 0.491 853 L N 1.215 122.486 121.223 0.080 0.000 2.439 853 L HA 0.413 4.754 4.340 0.002 0.000 0.270 853 L C -1.580 175.408 176.870 0.197 0.000 0.972 853 L CA -0.794 54.116 54.840 0.117 0.000 0.836 853 L CB 2.192 44.374 42.059 0.207 0.000 1.255 853 L HN 0.554 nan 8.230 nan 0.000 0.404 854 D N 3.714 124.195 120.400 0.135 0.000 2.313 854 D HA 0.234 4.875 4.640 0.002 0.000 0.239 854 D C 0.721 176.989 176.300 -0.054 0.000 1.142 854 D CA -0.163 53.854 54.000 0.027 0.000 0.847 854 D CB 1.484 42.345 40.800 0.101 0.000 1.082 854 D HN 0.419 nan 8.370 nan 0.000 0.480 855 L N 3.062 124.203 121.223 -0.137 0.000 2.492 855 L HA 0.174 4.515 4.340 0.002 0.000 0.223 855 L C 1.892 178.709 176.870 -0.088 0.000 1.132 855 L CA 0.583 55.382 54.840 -0.069 0.000 0.850 855 L CB -0.224 41.807 42.059 -0.045 0.000 0.966 855 L HN 0.766 nan 8.230 nan 0.000 0.454 856 G N 0.843 109.553 108.800 -0.150 0.000 2.317 856 G HA2 -0.268 3.693 3.960 0.002 0.000 0.227 856 G HA3 -0.268 3.693 3.960 0.002 0.000 0.227 856 G C 0.319 175.154 174.900 -0.108 0.000 1.042 856 G CA 0.399 45.440 45.100 -0.099 0.000 0.623 856 G HN 0.468 nan 8.290 nan 0.000 0.509 857 K N -0.010 120.318 120.400 -0.120 0.000 2.617 857 K HA 0.591 4.912 4.320 0.002 0.000 0.293 857 K C -0.999 175.541 176.600 -0.100 0.000 1.034 857 K CA -0.685 55.542 56.287 -0.100 0.000 0.884 857 K CB 1.117 33.585 32.500 -0.053 0.000 1.541 857 K HN 0.180 nan 8.250 nan 0.000 0.409 858 E N 1.916 122.073 120.200 -0.071 0.000 2.366 858 E HA 0.214 4.565 4.350 0.002 0.000 0.266 858 E C -0.489 176.094 176.600 -0.027 0.000 1.015 858 E CA -0.397 55.975 56.400 -0.046 0.000 0.906 858 E CB 0.319 30.002 29.700 -0.028 0.000 0.979 858 E HN 0.478 nan 8.360 nan 0.000 0.443 859 I N 0.568 121.127 120.570 -0.017 0.000 2.969 859 I HA 0.479 4.650 4.170 0.002 0.000 0.307 859 I C -1.287 174.833 176.117 0.004 0.000 1.149 859 I CA -1.346 59.952 61.300 -0.003 0.000 1.008 859 I CB 2.041 40.044 38.000 0.004 0.000 1.232 859 I HN 0.208 nan 8.210 nan 0.000 0.435 860 K N 4.758 125.164 120.400 0.009 0.000 2.285 860 K HA 0.529 4.850 4.320 0.002 0.000 0.286 860 K C -1.023 175.600 176.600 0.038 0.000 1.072 860 K CA -0.286 56.009 56.287 0.013 0.000 0.913 860 K CB 1.076 33.582 32.500 0.010 0.000 1.067 860 K HN 0.448 nan 8.250 nan 0.000 0.479 861 L N 3.067 124.328 121.223 0.064 0.000 2.312 861 L HA 0.185 4.526 4.340 0.002 0.000 0.281 861 L C 0.602 177.596 176.870 0.208 0.000 1.070 861 L CA -0.305 54.620 54.840 0.142 0.000 0.805 861 L CB 1.194 43.396 42.059 0.239 0.000 1.174 861 L HN 0.709 nan 8.230 nan 0.000 0.434 862 D N 1.854 122.309 120.400 0.091 0.000 2.389 862 D HA 0.236 4.877 4.640 0.002 0.000 0.206 862 D C 0.673 176.794 176.300 -0.299 0.000 1.055 862 D CA 0.403 54.408 54.000 0.009 0.000 0.856 862 D CB 1.644 42.432 40.800 -0.020 0.000 0.957 862 D HN 0.741 nan 8.370 nan 0.000 0.509 863 G N 0.749 109.250 108.800 -0.498 0.000 2.322 863 G HA2 0.424 4.385 3.960 0.002 0.000 0.295 863 G HA3 0.424 4.385 3.960 0.002 0.000 0.295 863 G C -1.828 172.740 174.900 -0.553 0.000 1.369 863 G CA -0.755 43.708 45.100 -1.061 0.000 0.821 863 G HN 0.071 nan 8.290 nan 0.000 0.536 864 I N -2.755 117.500 120.570 -0.524 0.000 2.969 864 I HA 0.951 5.122 4.170 0.002 0.000 0.307 864 I C -0.524 175.432 176.117 -0.268 0.000 1.149 864 I CA -1.379 59.720 61.300 -0.334 0.000 1.008 864 I CB 2.623 40.257 38.000 -0.610 0.000 1.232 864 I HN 0.638 nan 8.210 nan 0.000 0.435 865 R N 3.305 123.733 120.500 -0.119 0.000 2.575 865 R HA 0.532 4.873 4.340 0.002 0.000 0.292 865 R C -2.251 174.198 176.300 0.250 0.000 1.246 865 R CA -0.399 55.703 56.100 0.003 0.000 0.973 865 R CB 0.847 31.159 30.300 0.020 0.000 1.187 865 R HN 0.574 nan 8.270 nan 0.000 0.478 866 F N 3.432 123.348 119.950 -0.057 0.000 2.467 866 F HA 0.400 4.928 4.527 0.001 0.000 0.336 866 F C 0.045 175.681 175.800 -0.273 0.000 1.123 866 F CA -1.358 56.491 58.000 -0.251 0.000 0.964 866 F CB 2.145 41.091 39.000 -0.090 0.000 1.136 866 F HN 0.026 nan 8.300 nan 0.000 0.447 867 V N 5.706 125.477 119.914 -0.238 0.000 2.328 867 V HA 0.416 4.538 4.120 0.002 0.000 0.278 867 V C 0.281 176.275 176.094 -0.167 0.000 1.021 867 V CA -0.646 61.564 62.300 -0.150 0.000 0.838 867 V CB 1.047 32.801 31.823 -0.115 0.000 0.999 867 V HN 0.615 nan 8.190 nan 0.000 0.447 868 I N 2.139 122.662 120.570 -0.078 0.000 2.793 868 I HA 1.017 5.188 4.170 0.002 0.000 0.313 868 I C 0.690 176.664 176.117 -0.237 0.000 0.998 868 I CA -0.224 61.027 61.300 -0.082 0.000 1.140 868 I CB 1.497 39.425 38.000 -0.120 0.000 1.327 868 I HN 0.852 nan 8.210 nan 0.000 0.491 869 G N 2.895 111.424 108.800 -0.452 0.000 2.877 869 G HA2 -0.152 3.809 3.960 0.002 0.000 0.279 869 G HA3 -0.152 3.809 3.960 0.002 0.000 0.279 869 G C -0.863 173.861 174.900 -0.293 0.000 1.431 869 G CA 0.154 45.013 45.100 -0.402 0.000 0.883 869 G HN 1.295 nan 8.290 nan 0.000 0.547 870 K N -1.179 119.045 120.400 -0.292 0.000 2.555 870 K HA 0.546 4.867 4.320 0.002 0.000 0.279 870 K C -0.418 176.052 176.600 -0.216 0.000 0.986 870 K CA -1.043 55.112 56.287 -0.220 0.000 0.880 870 K CB 1.237 33.608 32.500 -0.215 0.000 1.474 870 K HN 0.620 nan 8.250 nan 0.000 0.433 871 N N -0.242 118.363 118.700 -0.159 0.000 2.530 871 N HA 0.427 5.168 4.740 0.002 0.000 0.277 871 N C 0.079 175.495 175.510 -0.156 0.000 1.168 871 N CA 0.671 53.638 53.050 -0.139 0.000 0.979 871 N CB 1.166 39.597 38.487 -0.094 0.000 1.141 871 N HN 0.897 nan 8.380 nan 0.000 0.459 872 G N 0.506 109.217 108.800 -0.148 0.000 2.481 872 G HA2 -0.210 3.751 3.960 0.002 0.000 0.230 872 G HA3 -0.210 3.751 3.960 0.002 0.000 0.230 872 G C 0.071 174.837 174.900 -0.223 0.000 1.210 872 G CA -0.549 44.468 45.100 -0.139 0.000 0.936 872 G HN 0.799 nan 8.290 nan 0.000 0.583 873 G N -0.195 108.472 108.800 -0.220 0.000 2.265 873 G HA2 0.529 4.491 3.960 0.002 0.000 0.240 873 G HA3 0.529 4.491 3.960 0.002 0.000 0.240 873 G C 1.636 175.862 174.900 -1.124 0.000 1.270 873 G CA 1.930 46.800 45.100 -0.384 0.000 0.901 873 G HN 2.621 nan 8.290 nan 0.000 0.507 874 G N 1.088 109.211 108.800 -1.127 0.000 2.143 874 G HA2 -0.251 3.711 3.960 0.002 0.000 0.249 874 G HA3 -0.251 3.711 3.960 0.002 0.000 0.249 874 G C 1.643 176.139 174.900 -0.673 0.000 0.981 874 G CA 1.062 45.419 45.100 -1.239 0.000 0.665 874 G HN 1.906 nan 8.290 nan 0.000 0.528 875 S N -0.695 114.730 115.700 -0.458 0.000 2.419 875 S HA 0.041 4.513 4.470 0.002 0.000 0.235 875 S C 1.941 176.394 174.600 -0.246 0.000 1.019 875 S CA 1.947 59.960 58.200 -0.311 0.000 0.982 875 S CB -0.091 62.979 63.200 -0.217 0.000 0.789 875 S HN 0.696 nan 8.310 nan 0.000 0.490 876 S N 1.138 116.709 115.700 -0.216 0.000 2.557 876 S HA 0.227 4.698 4.470 0.002 0.000 0.223 876 S C -0.446 174.058 174.600 -0.161 0.000 0.969 876 S CA -0.338 57.771 58.200 -0.152 0.000 0.927 876 S CB 0.031 63.172 63.200 -0.099 0.000 0.806 876 S HN 0.412 nan 8.310 nan 0.000 0.489 877 D N 3.283 123.541 120.400 -0.237 0.000 2.558 877 D HA 0.326 4.967 4.640 0.002 0.000 0.221 877 D C -0.104 175.980 176.300 -0.361 0.000 1.143 877 D CA 0.312 54.182 54.000 -0.216 0.000 1.010 877 D CB 0.164 40.879 40.800 -0.142 0.000 1.068 877 D HN 0.288 nan 8.370 nan 0.000 0.511 878 K N 0.521 120.749 120.400 -0.287 0.000 2.532 878 K HA 0.318 4.640 4.320 0.002 0.000 0.265 878 K C -0.577 175.953 176.600 -0.115 0.000 0.948 878 K CA -0.966 55.090 56.287 -0.384 0.000 0.842 878 K CB 1.942 34.266 32.500 -0.292 0.000 1.392 878 K HN 0.044 nan 8.250 nan 0.000 0.436 879 W N 1.736 123.012 121.300 -0.040 0.000 2.158 879 W HA 0.095 4.756 4.660 0.003 0.000 0.339 879 W C 0.941 177.612 176.519 0.254 0.000 1.294 879 W CA -0.210 57.210 57.345 0.125 0.000 1.231 879 W CB -0.343 29.229 29.460 0.186 0.000 1.143 879 W HN 0.786 nan 8.180 nan 0.000 0.571 880 N N 1.073 120.046 118.700 0.455 0.000 2.207 880 N HA -0.076 4.665 4.740 0.002 0.000 0.182 880 N C -0.249 175.471 175.510 0.351 0.000 1.020 880 N CA 0.950 54.198 53.050 0.330 0.000 0.858 880 N CB 0.125 38.734 38.487 0.204 0.000 0.991 880 N HN 0.164 nan 8.380 nan 0.000 0.427 881 K N 0.428 121.047 120.400 0.364 0.000 2.471 881 K HA 0.376 4.697 4.320 0.002 0.000 0.252 881 K C -1.496 175.291 176.600 0.312 0.000 0.938 881 K CA -0.571 55.846 56.287 0.217 0.000 0.796 881 K CB 1.794 34.358 32.500 0.106 0.000 1.161 881 K HN 0.030 nan 8.250 nan 0.000 0.425 882 F N -0.554 119.504 119.950 0.179 0.000 2.741 882 F HA 0.590 5.118 4.527 0.002 0.000 0.313 882 F C -1.687 174.275 175.800 0.269 0.000 1.153 882 F CA -1.298 56.778 58.000 0.127 0.000 0.931 882 F CB 1.268 40.396 39.000 0.212 0.000 1.335 882 F HN 0.315 nan 8.300 nan 0.000 0.460 883 K N 1.242 121.893 120.400 0.417 0.000 2.469 883 K HA 0.754 5.076 4.320 0.002 0.000 0.254 883 K C -2.188 174.697 176.600 0.475 0.000 0.939 883 K CA -1.007 55.495 56.287 0.360 0.000 0.812 883 K CB 2.792 35.381 32.500 0.148 0.000 1.301 883 K HN 0.826 nan 8.250 nan 0.000 0.433 884 L N 2.194 123.730 121.223 0.522 0.000 2.276 884 L HA 0.351 4.692 4.340 0.002 0.000 0.286 884 L C -0.908 176.170 176.870 0.347 0.000 1.061 884 L CA 0.600 55.730 54.840 0.483 0.000 0.807 884 L CB 0.651 43.035 42.059 0.541 0.000 1.177 884 L HN 0.895 nan 8.230 nan 0.000 0.429 885 E N 3.913 124.331 120.200 0.362 0.000 2.413 885 E HA 0.553 4.905 4.350 0.002 0.000 0.277 885 E C -1.767 175.192 176.600 0.598 0.000 0.958 885 E CA -0.909 55.715 56.400 0.373 0.000 0.779 885 E CB 1.642 31.485 29.700 0.237 0.000 1.278 885 E HN 0.519 nan 8.360 nan 0.000 0.456 886 Y N -1.007 119.554 120.300 0.436 0.000 2.609 886 Y HA 0.851 5.402 4.550 0.003 0.000 0.342 886 Y C -0.961 174.953 175.900 0.024 0.000 1.058 886 Y CA -0.994 57.309 58.100 0.338 0.000 1.055 886 Y CB 2.339 40.880 38.460 0.135 0.000 1.292 886 Y HN 0.594 nan 8.280 nan 0.000 0.476 887 S N 1.139 116.724 115.700 -0.191 0.000 2.550 887 S HA 0.475 4.946 4.470 0.002 0.000 0.270 887 S C -0.806 173.710 174.600 -0.139 0.000 1.145 887 S CA -0.587 57.248 58.200 -0.609 0.000 0.852 887 S CB 1.500 63.666 63.200 -1.722 0.000 1.119 887 S HN 0.733 nan 8.310 nan 0.000 0.465 888 L N 2.469 123.600 121.223 -0.154 0.000 2.416 888 L HA 0.345 4.686 4.340 0.002 0.000 0.216 888 L C 1.183 178.077 176.870 0.042 0.000 1.098 888 L CA 1.518 56.341 54.840 -0.028 0.000 0.840 888 L CB -0.329 41.703 42.059 -0.045 0.000 0.981 888 L HN 0.870 nan 8.230 nan 0.000 0.462 889 D N -4.647 115.704 120.400 -0.082 0.000 2.516 889 D HA 0.041 4.682 4.640 0.002 0.000 0.241 889 D C 0.629 176.774 176.300 -0.258 0.000 1.246 889 D CA -0.018 53.941 54.000 -0.068 0.000 0.808 889 D CB -0.498 40.233 40.800 -0.114 0.000 1.147 889 D HN 0.026 nan 8.370 nan 0.000 0.527 890 N N 0.506 118.817 118.700 -0.648 0.000 2.741 890 N HA -0.221 4.520 4.740 0.002 0.000 0.250 890 N C 0.128 175.441 175.510 -0.327 0.000 1.115 890 N CA 1.498 54.096 53.050 -0.753 0.000 0.724 890 N CB -1.007 36.963 38.487 -0.860 0.000 1.090 890 N HN 0.601 nan 8.380 nan 0.000 0.558 891 E N -2.259 117.719 120.200 -0.370 0.000 2.717 891 E HA 0.239 4.591 4.350 0.002 0.000 0.204 891 E C -0.565 175.938 176.600 -0.162 0.000 0.911 891 E CA -0.002 56.304 56.400 -0.157 0.000 1.370 891 E CB 0.438 30.062 29.700 -0.126 0.000 1.315 891 E HN 0.165 nan 8.360 nan 0.000 0.643 892 S N 0.539 116.026 115.700 -0.356 0.000 2.475 892 S HA 0.427 4.898 4.470 0.002 0.000 0.298 892 S C -1.336 172.915 174.600 -0.582 0.000 1.119 892 S CA -0.597 57.433 58.200 -0.284 0.000 1.085 892 S CB 0.805 63.884 63.200 -0.202 0.000 1.028 892 S HN 0.113 nan 8.310 nan 0.000 0.489 893 W N 0.869 122.062 121.300 -0.179 0.000 2.761 893 W HA 0.497 5.158 4.660 0.001 0.000 0.340 893 W C -0.289 176.064 176.519 -0.277 0.000 1.072 893 W CA -0.543 56.667 57.345 -0.226 0.000 1.215 893 W CB 1.635 30.991 29.460 -0.172 0.000 1.420 893 W HN 0.335 nan 8.180 nan 0.000 0.519 894 T N 1.921 116.319 114.554 -0.261 0.000 2.786 894 T HA 0.328 4.680 4.350 0.002 0.000 0.283 894 T C -0.225 174.398 174.700 -0.128 0.000 0.992 894 T CA -0.573 61.337 62.100 -0.317 0.000 0.954 894 T CB 0.974 69.456 68.868 -0.642 0.000 0.934 894 T HN 0.171 nan 8.240 nan 0.000 0.440 895 T N 4.009 118.565 114.554 0.004 0.000 2.851 895 T HA 0.279 4.631 4.350 0.002 0.000 0.298 895 T C 1.491 176.252 174.700 0.101 0.000 0.977 895 T CA -0.273 61.873 62.100 0.077 0.000 1.126 895 T CB 0.446 69.341 68.868 0.046 0.000 0.916 895 T HN 0.447 nan 8.240 nan 0.000 0.529 896 I N 1.542 122.202 120.570 0.149 0.000 2.556 896 I HA 0.237 4.408 4.170 0.002 0.000 0.251 896 I C 1.029 177.169 176.117 0.040 0.000 1.105 896 I CA 0.539 61.899 61.300 0.100 0.000 1.436 896 I CB 0.232 38.280 38.000 0.080 0.000 1.139 896 I HN 0.390 nan 8.210 nan 0.000 0.438 897 K N 1.140 121.559 120.400 0.031 0.000 2.523 897 K HA 0.303 4.624 4.320 0.002 0.000 0.257 897 K C -1.187 175.277 176.600 -0.227 0.000 0.932 897 K CA -0.537 55.657 56.287 -0.155 0.000 0.812 897 K CB 2.334 34.684 32.500 -0.251 0.000 1.326 897 K HN -0.049 nan 8.250 nan 0.000 0.433 898 E N 3.092 123.091 120.200 -0.334 0.000 2.195 898 E HA 0.315 4.666 4.350 0.002 0.000 0.271 898 E C -1.561 174.737 176.600 -0.504 0.000 0.923 898 E CA -0.654 55.578 56.400 -0.279 0.000 0.790 898 E CB 0.895 30.515 29.700 -0.133 0.000 1.155 898 E HN 0.464 nan 8.360 nan 0.000 0.402 899 Y N 1.817 121.923 120.300 -0.325 0.000 2.409 899 Y HA 0.291 4.842 4.550 0.002 0.000 0.343 899 Y C -0.400 175.264 175.900 -0.393 0.000 0.973 899 Y CA -1.039 56.781 58.100 -0.466 0.000 1.064 899 Y CB 1.844 39.690 38.460 -1.024 0.000 1.207 899 Y HN 0.422 nan 8.280 nan 0.000 0.452 900 D N 2.883 123.246 120.400 -0.061 0.000 2.440 900 D HA 0.239 4.880 4.640 0.002 0.000 0.239 900 D C -0.341 175.997 176.300 0.063 0.000 1.084 900 D CA -0.481 53.520 54.000 0.001 0.000 0.843 900 D CB 1.078 41.884 40.800 0.011 0.000 1.097 900 D HN 0.465 nan 8.370 nan 0.000 0.531 901 K N 2.529 123.010 120.400 0.135 0.000 2.514 901 K HA 0.124 4.445 4.320 0.002 0.000 0.207 901 K C 1.287 177.978 176.600 0.152 0.000 1.035 901 K CA -0.143 56.253 56.287 0.182 0.000 1.113 901 K CB 0.515 33.209 32.500 0.324 0.000 0.846 901 K HN 0.365 nan 8.250 nan 0.000 0.491 902 T N 0.345 114.972 114.554 0.123 0.000 2.653 902 T HA -0.174 4.177 4.350 0.002 0.000 0.268 902 T C 1.651 176.394 174.700 0.071 0.000 1.035 902 T CA 2.062 64.221 62.100 0.098 0.000 1.154 902 T CB -0.010 68.904 68.868 0.077 0.000 0.862 902 T HN 0.470 nan 8.240 nan 0.000 0.441 903 G N 0.435 109.271 108.800 0.061 0.000 3.337 903 G HA2 0.530 4.491 3.960 0.002 0.000 0.246 903 G HA3 0.530 4.491 3.960 0.002 0.000 0.246 903 G C 0.334 175.259 174.900 0.041 0.000 1.131 903 G CA 0.130 45.255 45.100 0.043 0.000 0.773 903 G HN 0.695 nan 8.290 nan 0.000 0.544 904 A N 1.463 124.316 122.820 0.056 0.000 2.483 904 A HA 0.537 4.858 4.320 0.002 0.000 0.238 904 A C -1.445 176.152 177.584 0.023 0.000 1.070 904 A CA -0.742 51.325 52.037 0.050 0.000 0.770 904 A CB 0.086 19.133 19.000 0.078 0.000 1.008 904 A HN 0.237 nan 8.150 nan 0.000 0.497 905 P HA 0.308 nan 4.420 nan 0.000 0.269 905 P C 0.089 177.374 177.300 -0.025 0.000 1.215 905 P CA 0.192 63.288 63.100 -0.007 0.000 0.780 905 P CB 0.402 32.097 31.700 -0.009 0.000 0.898 906 A N 1.526 124.320 122.820 -0.044 0.000 2.429 906 A HA 0.526 4.847 4.320 0.002 0.000 0.242 906 A C 0.909 178.440 177.584 -0.089 0.000 1.088 906 A CA 0.883 52.875 52.037 -0.076 0.000 0.784 906 A CB -1.002 17.947 19.000 -0.085 0.000 1.038 906 A HN 0.999 nan 8.150 nan 0.000 0.501 907 G N 0.012 108.735 108.800 -0.129 0.000 2.549 907 G HA2 -0.065 3.896 3.960 0.002 0.000 0.404 907 G HA3 -0.065 3.896 3.960 0.002 0.000 0.404 907 G C -0.419 174.400 174.900 -0.136 0.000 1.292 907 G CA -0.242 44.776 45.100 -0.137 0.000 0.935 907 G HN 0.908 nan 8.290 nan 0.000 0.512 908 K N 0.401 120.728 120.400 -0.121 0.000 2.550 908 K HA 0.249 4.570 4.320 0.002 0.000 0.280 908 K C -0.673 175.883 176.600 -0.073 0.000 0.987 908 K CA 0.892 57.117 56.287 -0.105 0.000 1.048 908 K CB 0.399 32.851 32.500 -0.080 0.000 0.879 908 K HN 0.575 nan 8.250 nan 0.000 0.491 909 D N 2.515 122.876 120.400 -0.065 0.000 2.620 909 D HA 0.140 4.781 4.640 0.002 0.000 0.252 909 D C -1.209 175.088 176.300 -0.005 0.000 1.207 909 D CA -0.605 53.385 54.000 -0.018 0.000 0.884 909 D CB 1.360 42.162 40.800 0.005 0.000 1.262 909 D HN 0.046 nan 8.370 nan 0.000 0.552 910 V N 5.242 125.161 119.914 0.008 0.000 2.405 910 V HA 0.205 4.326 4.120 0.002 0.000 0.264 910 V C 0.367 176.487 176.094 0.044 0.000 1.048 910 V CA -0.394 61.914 62.300 0.014 0.000 0.966 910 V CB 0.572 32.400 31.823 0.008 0.000 1.015 910 V HN 0.467 nan 8.190 nan 0.000 0.477 911 I N 5.133 125.737 120.570 0.056 0.000 2.282 911 I HA 0.380 4.552 4.170 0.002 0.000 0.290 911 I C 0.364 176.505 176.117 0.039 0.000 1.090 911 I CA 0.129 61.473 61.300 0.073 0.000 1.231 911 I CB 0.551 38.595 38.000 0.072 0.000 1.434 911 I HN 0.709 nan 8.210 nan 0.000 0.487 912 E N 5.977 126.201 120.200 0.039 0.000 2.165 912 E HA 0.402 4.753 4.350 0.002 0.000 0.266 912 E C -0.969 175.620 176.600 -0.017 0.000 0.889 912 E CA -0.476 55.912 56.400 -0.020 0.000 0.756 912 E CB 1.439 31.129 29.700 -0.017 0.000 1.131 912 E HN 0.359 nan 8.360 nan 0.000 0.411 913 E N 2.333 122.468 120.200 -0.107 0.000 2.248 913 E HA 0.359 4.710 4.350 0.002 0.000 0.267 913 E C -1.208 175.148 176.600 -0.406 0.000 0.877 913 E CA -0.767 55.558 56.400 -0.125 0.000 0.759 913 E CB 2.155 31.890 29.700 0.058 0.000 1.182 913 E HN 0.320 nan 8.360 nan 0.000 0.418 914 S N 1.976 117.502 115.700 -0.291 0.000 2.475 914 S HA 0.572 5.043 4.470 0.002 0.000 0.298 914 S C -0.394 174.098 174.600 -0.180 0.000 1.119 914 S CA -0.678 57.308 58.200 -0.356 0.000 1.085 914 S CB 0.444 63.553 63.200 -0.153 0.000 1.028 914 S HN 0.290 nan 8.310 nan 0.000 0.489 915 F N 2.559 122.494 119.950 -0.025 0.000 2.388 915 F HA 0.265 4.794 4.527 0.003 0.000 0.358 915 F C 1.867 177.652 175.800 -0.025 0.000 1.122 915 F CA -0.878 57.103 58.000 -0.031 0.000 1.056 915 F CB 1.004 39.969 39.000 -0.058 0.000 1.155 915 F HN 0.740 nan 8.300 nan 0.000 0.461 916 E N 0.686 120.978 120.200 0.153 0.000 2.085 916 E HA -0.111 4.241 4.350 0.002 0.000 0.194 916 E C 0.004 176.645 176.600 0.068 0.000 0.994 916 E CA 1.007 57.454 56.400 0.078 0.000 0.801 916 E CB -0.328 29.405 29.700 0.056 0.000 0.743 916 E HN 0.398 nan 8.360 nan 0.000 0.453 917 T N 3.386 117.984 114.554 0.073 0.000 2.771 917 T HA 0.346 4.697 4.350 0.002 0.000 0.281 917 T C -2.548 172.186 174.700 0.058 0.000 0.982 917 T CA -1.592 60.536 62.100 0.046 0.000 0.978 917 T CB 1.700 70.580 68.868 0.019 0.000 0.930 917 T HN -0.022 nan 8.240 nan 0.000 0.447 918 P HA 0.127 nan 4.420 nan 0.000 0.261 918 P C -0.600 176.685 177.300 -0.026 0.000 1.173 918 P CA 0.117 63.247 63.100 0.051 0.000 0.760 918 P CB 0.282 31.999 31.700 0.029 0.000 0.783 919 I N 1.944 122.467 120.570 -0.079 0.000 2.359 919 I HA 0.126 4.298 4.170 0.002 0.000 0.294 919 I C 0.385 176.380 176.117 -0.203 0.000 0.987 919 I CA -0.267 60.852 61.300 -0.301 0.000 1.225 919 I CB 1.208 38.753 38.000 -0.759 0.000 1.366 919 I HN 0.185 nan 8.210 nan 0.000 0.466 920 S N 5.553 121.163 115.700 -0.149 0.000 2.411 920 S HA 0.687 5.159 4.470 0.002 0.000 0.294 920 S C -0.181 174.419 174.600 -0.001 0.000 1.115 920 S CA -0.527 57.645 58.200 -0.048 0.000 1.071 920 S CB 0.797 63.994 63.200 -0.004 0.000 0.967 920 S HN 0.687 nan 8.310 nan 0.000 0.488 921 A N 2.931 125.756 122.820 0.009 0.000 2.515 921 A HA 0.628 4.949 4.320 0.002 0.000 0.298 921 A C 0.388 177.979 177.584 0.012 0.000 1.059 921 A CA -0.751 51.338 52.037 0.086 0.000 0.698 921 A CB 1.389 20.470 19.000 0.136 0.000 1.289 921 A HN 0.695 nan 8.150 nan 0.000 0.404 922 K N -0.195 120.179 120.400 -0.045 0.000 2.335 922 K HA 0.237 4.558 4.320 0.002 0.000 0.195 922 K C -0.983 175.360 176.600 -0.428 0.000 1.058 922 K CA 0.742 56.863 56.287 -0.276 0.000 0.988 922 K CB 0.167 32.410 32.500 -0.428 0.000 0.880 922 K HN 0.683 nan 8.250 nan 0.000 0.513 923 Y N 0.107 120.449 120.300 0.069 0.000 2.477 923 Y HA 0.507 5.058 4.550 0.003 0.000 0.347 923 Y C -0.719 175.375 175.900 0.324 0.000 0.981 923 Y CA -1.104 57.097 58.100 0.169 0.000 1.033 923 Y CB 1.976 40.518 38.460 0.137 0.000 1.245 923 Y HN -0.128 nan 8.280 nan 0.000 0.455 924 I N 4.054 124.963 120.570 0.565 0.000 2.722 924 I HA 0.659 4.830 4.170 0.002 0.000 0.292 924 I C -1.523 174.970 176.117 0.626 0.000 1.267 924 I CA -0.589 61.080 61.300 0.614 0.000 1.036 924 I CB 1.657 39.965 38.000 0.512 0.000 1.281 924 I HN 0.903 nan 8.210 nan 0.000 0.423 925 R N 6.318 127.173 120.500 0.593 0.000 2.716 925 R HA 0.593 4.934 4.340 0.002 0.000 0.271 925 R C -2.300 174.305 176.300 0.508 0.000 1.028 925 R CA -1.063 55.327 56.100 0.483 0.000 0.883 925 R CB 1.380 31.789 30.300 0.182 0.000 1.250 925 R HN 0.538 nan 8.270 nan 0.000 0.465 926 L N 1.351 122.898 121.223 0.540 0.000 2.289 926 L HA 0.491 4.833 4.340 0.002 0.000 0.285 926 L C -0.508 176.564 176.870 0.336 0.000 1.049 926 L CA -0.620 54.551 54.840 0.552 0.000 0.804 926 L CB 2.115 44.608 42.059 0.722 0.000 1.195 926 L HN 0.694 nan 8.230 nan 0.000 0.428 927 T N 1.649 116.275 114.554 0.120 0.000 2.812 927 T HA 0.206 4.558 4.350 0.002 0.000 0.282 927 T C -0.201 174.239 174.700 -0.434 0.000 0.990 927 T CA -0.640 61.352 62.100 -0.180 0.000 0.960 927 T CB 1.306 70.070 68.868 -0.173 0.000 0.948 927 T HN 0.422 nan 8.240 nan 0.000 0.438 928 N N 2.402 120.508 118.700 -0.990 0.000 2.458 928 N HA 0.106 4.847 4.740 0.002 0.000 0.258 928 N C 0.658 175.968 175.510 -0.332 0.000 1.219 928 N CA 0.261 52.735 53.050 -0.960 0.000 0.902 928 N CB 0.468 38.238 38.487 -1.194 0.000 1.076 928 N HN 0.605 nan 8.380 nan 0.000 0.455 929 M N 0.817 120.325 119.600 -0.155 0.000 2.333 929 M HA 0.189 4.670 4.480 0.002 0.000 0.257 929 M C -0.069 176.216 176.300 -0.025 0.000 1.078 929 M CA 0.182 55.446 55.300 -0.059 0.000 1.005 929 M CB 0.334 32.929 32.600 -0.007 0.000 1.444 929 M HN 0.558 nan 8.290 nan 0.000 0.496 930 E N 0.734 120.924 120.200 -0.017 0.000 2.347 930 E HA 0.207 4.558 4.350 0.002 0.000 0.285 930 E C -1.307 175.327 176.600 0.056 0.000 0.925 930 E CA -0.599 55.819 56.400 0.029 0.000 0.779 930 E CB 1.385 31.119 29.700 0.056 0.000 1.233 930 E HN 0.033 nan 8.360 nan 0.000 0.414 931 N N 2.796 121.532 118.700 0.061 0.000 2.293 931 N HA 0.079 4.820 4.740 0.002 0.000 0.253 931 N C -0.536 175.047 175.510 0.122 0.000 1.248 931 N CA 0.752 53.857 53.050 0.091 0.000 0.845 931 N CB 0.310 38.841 38.487 0.074 0.000 1.073 931 N HN 0.503 nan 8.380 nan 0.000 0.464 932 I N 1.341 122.010 120.570 0.165 0.000 2.607 932 I HA 0.192 4.363 4.170 0.002 0.000 0.290 932 I C -0.544 175.664 176.117 0.152 0.000 1.129 932 I CA -0.788 60.611 61.300 0.165 0.000 1.042 932 I CB 1.512 39.647 38.000 0.225 0.000 1.242 932 I HN 0.293 nan 8.210 nan 0.000 0.421 933 N N 7.184 125.950 118.700 0.110 0.000 3.103 933 N HA 0.199 4.940 4.740 0.002 0.000 0.305 933 N C -1.309 174.252 175.510 0.086 0.000 1.232 933 N CA 0.398 53.505 53.050 0.094 0.000 1.190 933 N CB -0.185 38.337 38.487 0.059 0.000 1.461 933 N HN 0.491 nan 8.380 nan 0.000 0.538 934 K N 0.437 120.915 120.400 0.130 0.000 2.508 934 K HA 0.282 4.603 4.320 0.002 0.000 0.260 934 K C -0.593 176.159 176.600 0.253 0.000 0.949 934 K CA -0.829 55.529 56.287 0.118 0.000 0.834 934 K CB 1.321 33.858 32.500 0.061 0.000 1.365 934 K HN 0.023 nan 8.250 nan 0.000 0.437 935 W N 1.782 123.064 121.300 -0.030 0.000 1.777 935 W HA 0.382 5.043 4.660 0.002 0.000 0.376 935 W C -0.009 176.437 176.519 -0.121 0.000 1.628 935 W CA -0.400 56.917 57.345 -0.045 0.000 1.760 935 W CB -0.080 29.408 29.460 0.047 0.000 1.367 935 W HN 0.276 nan 8.180 nan 0.000 0.722 936 L N 0.822 122.103 121.223 0.098 0.000 2.464 936 L HA 0.379 4.720 4.340 0.002 0.000 0.266 936 L C -0.110 176.604 176.870 -0.260 0.000 0.965 936 L CA -0.794 53.849 54.840 -0.328 0.000 0.833 936 L CB 1.974 43.614 42.059 -0.697 0.000 1.296 936 L HN 0.342 nan 8.230 nan 0.000 0.405 937 T N -1.209 112.981 114.554 -0.607 0.000 2.895 937 T HA 0.830 5.181 4.350 0.002 0.000 0.283 937 T C -0.652 173.511 174.700 -0.896 0.000 1.014 937 T CA -0.577 61.192 62.100 -0.552 0.000 1.037 937 T CB 1.601 70.118 68.868 -0.585 0.000 1.006 937 T HN 0.210 nan 8.240 nan 0.000 0.468 938 F N -0.428 119.478 119.950 -0.073 0.000 2.643 938 F HA 0.612 5.140 4.527 0.001 0.000 0.314 938 F C 0.950 176.740 175.800 -0.017 0.000 1.096 938 F CA -1.045 56.949 58.000 -0.010 0.000 0.953 938 F CB 2.519 41.674 39.000 0.259 0.000 1.345 938 F HN 0.640 nan 8.300 nan 0.000 0.468 939 S N -0.574 115.203 115.700 0.129 0.000 2.769 939 S HA 0.216 4.687 4.470 0.002 0.000 0.258 939 S C -0.833 173.766 174.600 -0.001 0.000 1.080 939 S CA -0.033 58.183 58.200 0.026 0.000 0.943 939 S CB 1.071 64.242 63.200 -0.048 0.000 0.893 939 S HN 0.617 nan 8.310 nan 0.000 0.490 940 E N -0.385 119.704 120.200 -0.184 0.000 2.431 940 E HA 0.504 4.855 4.350 0.002 0.000 0.287 940 E C -2.326 173.912 176.600 -0.604 0.000 1.032 940 E CA -0.356 55.934 56.400 -0.183 0.000 0.839 940 E CB 0.850 30.501 29.700 -0.082 0.000 1.218 940 E HN 0.074 nan 8.360 nan 0.000 0.424 941 F N 1.967 121.925 119.950 0.013 0.000 2.579 941 F HA 0.832 5.360 4.527 0.002 0.000 0.325 941 F C -0.071 175.817 175.800 0.147 0.000 1.162 941 F CA -0.510 57.465 58.000 -0.043 0.000 0.946 941 F CB 2.201 40.956 39.000 -0.409 0.000 1.211 941 F HN 0.493 nan 8.300 nan 0.000 0.447 942 A N 3.803 126.891 122.820 0.448 0.000 2.454 942 A HA 0.949 5.271 4.320 0.002 0.000 0.302 942 A C -0.922 176.875 177.584 0.356 0.000 1.079 942 A CA -0.767 51.460 52.037 0.316 0.000 0.731 942 A CB 1.490 20.596 19.000 0.177 0.000 1.299 942 A HN 0.790 nan 8.150 nan 0.000 0.413 943 I N -1.287 119.422 120.570 0.233 0.000 2.863 943 I HA 0.864 5.035 4.170 0.002 0.000 0.311 943 I C -0.941 175.214 176.117 0.062 0.000 1.026 943 I CA -1.170 60.221 61.300 0.153 0.000 1.077 943 I CB 2.058 40.161 38.000 0.171 0.000 1.262 943 I HN 0.231 nan 8.210 nan 0.000 0.461 944 V N 2.784 122.698 119.914 0.001 0.000 2.384 944 V HA 0.582 4.703 4.120 0.002 0.000 0.287 944 V C -0.154 175.938 176.094 -0.004 0.000 1.020 944 V CA -0.248 62.039 62.300 -0.022 0.000 0.850 944 V CB 1.083 32.858 31.823 -0.080 0.000 0.987 944 V HN 0.811 nan 8.190 nan 0.000 0.436 945 S N 2.451 118.158 115.700 0.011 0.000 2.706 945 S HA 0.295 4.766 4.470 0.002 0.000 0.270 945 S C 0.334 174.942 174.600 0.014 0.000 1.163 945 S CA -0.649 57.564 58.200 0.021 0.000 1.042 945 S CB 1.266 64.487 63.200 0.035 0.000 1.079 945 S HN 0.745 nan 8.310 nan 0.000 0.474 946 D N 2.377 122.783 120.400 0.010 0.000 2.182 946 D HA -0.079 4.562 4.640 0.002 0.000 0.201 946 D C 1.005 177.311 176.300 0.010 0.000 0.986 946 D CA 1.039 55.044 54.000 0.008 0.000 0.847 946 D CB 0.044 40.848 40.800 0.007 0.000 0.942 946 D HN 0.794 nan 8.370 nan 0.000 0.467 947 E N 0.000 120.208 120.200 0.013 0.000 2.725 947 E HA 0.000 4.351 4.350 0.002 0.000 0.291 947 E CA 0.000 56.407 56.400 0.011 0.000 0.976 947 E CB 0.000 29.707 29.700 0.011 0.000 0.812 947 E HN 0.000 nan 8.360 nan 0.000 0.440