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 3ncu_1_B DATA FIRST_RESID 804 DATA SEQUENCE ENKKLLCRKC KALACYTADV RVIEECHYTV LGDAFKECFV SRPHPKPKQF DATA SEQUENCE SSFEKRAKIF CARQNCSHDW GIHVKYKTFE IPVIKIESFV VEDIATGVQT DATA SEQUENCE LYSKWKDFHF EKIPFDPAEM 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 804 E HA 0.000 nan 4.350 nan 0.000 0.291 804 E C 0.000 176.669 176.600 0.116 0.000 1.382 804 E CA 0.000 56.459 56.400 0.098 0.000 0.976 804 E CB 0.000 29.759 29.700 0.099 0.000 0.812 805 N N 2.942 121.700 118.700 0.098 0.000 2.518 805 N HA 0.332 5.073 4.740 0.000 0.000 0.266 805 N C -0.976 174.615 175.510 0.135 0.000 1.196 805 N CA 0.334 53.450 53.050 0.111 0.000 0.947 805 N CB 0.513 39.053 38.487 0.088 0.000 1.098 805 N HN 0.412 nan 8.380 nan 0.000 0.450 806 K N 0.969 121.454 120.400 0.142 0.000 2.509 806 K HA 0.385 4.705 4.320 0.000 0.000 0.266 806 K C -1.059 175.589 176.600 0.079 0.000 0.987 806 K CA -1.021 55.339 56.287 0.121 0.000 0.868 806 K CB 1.828 34.402 32.500 0.124 0.000 1.421 806 K HN 0.540 nan 8.250 nan 0.000 0.444 807 K N 1.039 121.421 120.400 -0.031 0.000 2.203 807 K HA 0.493 4.813 4.320 0.000 0.000 0.251 807 K C -1.050 175.421 176.600 -0.214 0.000 0.944 807 K CA -0.907 55.227 56.287 -0.255 0.000 0.829 807 K CB 1.077 33.314 32.500 -0.438 0.000 1.125 807 K HN 0.162 nan 8.250 nan 0.000 0.430 808 L N 3.089 124.144 121.223 -0.281 0.000 2.275 808 L HA 0.405 4.745 4.340 0.000 0.000 0.288 808 L C -0.507 176.286 176.870 -0.128 0.000 1.046 808 L CA -0.330 54.365 54.840 -0.241 0.000 0.805 808 L CB 1.151 42.925 42.059 -0.475 0.000 1.193 808 L HN 0.554 nan 8.230 nan 0.000 0.426 809 L N 2.197 123.415 121.223 -0.009 0.000 2.334 809 L HA 0.449 4.789 4.340 0.000 0.000 0.273 809 L C -0.059 176.903 176.870 0.153 0.000 1.013 809 L CA -0.800 54.075 54.840 0.059 0.000 0.816 809 L CB 1.852 43.918 42.059 0.013 0.000 1.278 809 L HN 0.589 nan 8.230 nan 0.000 0.431 810 C N 2.076 121.483 119.300 0.178 0.000 2.590 810 C HA -0.016 4.444 4.460 0.000 0.000 0.411 810 C C 2.057 177.058 174.990 0.018 0.000 1.420 810 C CA -0.108 58.996 59.018 0.144 0.000 1.643 810 C CB -0.206 27.801 27.740 0.445 0.000 2.528 810 C HN 0.936 nan 8.230 nan 0.000 0.606 811 R N 3.233 123.679 120.500 -0.091 0.000 2.152 811 R HA -0.110 4.230 4.340 0.000 0.000 0.232 811 R C 2.170 178.345 176.300 -0.208 0.000 1.117 811 R CA 2.153 58.172 56.100 -0.134 0.000 0.981 811 R CB -0.130 30.096 30.300 -0.123 0.000 0.870 811 R HN 0.872 nan 8.270 nan 0.000 0.451 812 K N -0.957 119.246 120.400 -0.329 0.000 2.099 812 K HA -0.050 4.271 4.320 0.000 0.000 0.203 812 K C 1.636 178.165 176.600 -0.119 0.000 1.047 812 K CA 1.236 57.329 56.287 -0.325 0.000 0.963 812 K CB 0.112 32.285 32.500 -0.546 0.000 0.759 812 K HN 0.433 nan 8.250 nan 0.000 0.451 813 C N -0.092 119.190 119.300 -0.030 0.000 3.070 813 C HA 0.436 4.896 4.460 0.000 0.000 0.280 813 C C 0.211 175.221 174.990 0.033 0.000 1.264 813 C CA -0.514 58.512 59.018 0.014 0.000 1.690 813 C CB 0.393 28.163 27.740 0.049 0.000 2.049 813 C HN 0.415 nan 8.230 nan 0.000 0.636 814 K N 0.028 120.451 120.400 0.038 0.000 3.500 814 K HA -0.168 4.152 4.320 0.000 0.000 0.313 814 K C 0.441 177.084 176.600 0.070 0.000 1.338 814 K CA 1.224 57.533 56.287 0.037 0.000 0.963 814 K CB -2.522 29.984 32.500 0.009 0.000 1.267 814 K HN 1.014 nan 8.250 nan 0.000 0.448 815 A N 1.122 124.016 122.820 0.123 0.000 2.445 815 A HA 0.344 4.664 4.320 0.000 0.000 0.242 815 A C 0.541 178.221 177.584 0.159 0.000 1.075 815 A CA -0.305 51.820 52.037 0.146 0.000 0.777 815 A CB 0.278 19.394 19.000 0.192 0.000 1.013 815 A HN 0.294 nan 8.150 nan 0.000 0.493 816 L N 2.380 123.672 121.223 0.114 0.000 2.455 816 L HA 0.397 4.737 4.340 0.000 0.000 0.272 816 L C 0.950 177.916 176.870 0.159 0.000 1.174 816 L CA 1.288 56.167 54.840 0.066 0.000 0.869 816 L CB 0.603 42.672 42.059 0.017 0.000 1.130 816 L HN 0.794 nan 8.230 nan 0.000 0.474 817 A N 4.543 127.429 122.820 0.111 0.000 1.969 817 A HA 0.413 4.734 4.320 0.000 0.000 0.205 817 A C 0.735 178.473 177.584 0.257 0.000 1.364 817 A CA 0.767 52.958 52.037 0.258 0.000 0.756 817 A CB -0.352 18.681 19.000 0.055 0.000 0.988 817 A HN 0.997 nan 8.150 nan 0.000 0.490 818 C N -4.836 114.428 119.300 -0.059 0.000 3.254 818 C HA 0.792 5.252 4.460 0.000 0.000 0.374 818 C C -1.436 173.348 174.990 -0.343 0.000 1.710 818 C CA -1.478 57.491 59.018 -0.081 0.000 1.149 818 C CB -0.126 27.532 27.740 -0.138 0.000 2.019 818 C HN 0.423 nan 8.230 nan 0.000 0.427 819 Y N 0.171 120.432 120.300 -0.065 0.000 2.562 819 Y HA 0.550 5.100 4.550 0.000 0.000 0.343 819 Y C 1.903 177.733 175.900 -0.117 0.000 1.025 819 Y CA 0.153 58.212 58.100 -0.068 0.000 1.082 819 Y CB 1.687 40.135 38.460 -0.021 0.000 1.264 819 Y HN 0.900 nan 8.280 nan 0.000 0.478 820 T N -2.569 111.995 114.554 0.018 0.000 2.881 820 T HA -0.165 4.185 4.350 0.000 0.000 0.270 820 T C 1.928 176.643 174.700 0.025 0.000 1.068 820 T CA 1.108 63.131 62.100 -0.129 0.000 1.131 820 T CB -0.447 68.228 68.868 -0.322 0.000 0.871 820 T HN 0.702 nan 8.240 nan 0.000 0.479 821 A N 2.479 125.349 122.820 0.083 0.000 1.978 821 A HA -0.146 4.174 4.320 0.000 0.000 0.220 821 A C 2.067 179.683 177.584 0.054 0.000 1.170 821 A CA 1.745 53.822 52.037 0.068 0.000 0.636 821 A CB -0.630 18.390 19.000 0.034 0.000 0.810 821 A HN 0.532 nan 8.150 nan 0.000 0.448 822 D N -0.627 119.805 120.400 0.053 0.000 2.355 822 D HA 0.115 4.756 4.640 0.000 0.000 0.218 822 D C 0.342 176.632 176.300 -0.018 0.000 1.004 822 D CA 0.227 54.242 54.000 0.025 0.000 0.880 822 D CB -0.037 40.781 40.800 0.030 0.000 0.911 822 D HN 0.218 nan 8.370 nan 0.000 0.528 823 V N 2.095 122.005 119.914 -0.008 0.000 2.583 823 V HA 0.240 4.361 4.120 0.000 0.000 0.287 823 V C 0.596 176.707 176.094 0.029 0.000 1.051 823 V CA -0.320 61.974 62.300 -0.009 0.000 1.010 823 V CB 1.368 33.222 31.823 0.051 0.000 0.988 823 V HN -0.048 nan 8.190 nan 0.000 0.478 824 R N 2.620 123.098 120.500 -0.037 0.000 2.750 824 R HA 0.681 5.022 4.340 0.000 0.000 0.281 824 R C -1.310 174.850 176.300 -0.234 0.000 0.972 824 R CA -0.736 55.336 56.100 -0.047 0.000 0.912 824 R CB 2.171 32.540 30.300 0.114 0.000 1.187 824 R HN 0.482 nan 8.270 nan 0.000 0.464 825 V N 3.612 123.344 119.914 -0.304 0.000 2.483 825 V HA 0.540 4.660 4.120 0.000 0.000 0.295 825 V C 0.445 176.329 176.094 -0.350 0.000 1.035 825 V CA -0.714 61.233 62.300 -0.587 0.000 0.896 825 V CB 1.887 33.288 31.823 -0.702 0.000 0.986 825 V HN 0.554 nan 8.190 nan 0.000 0.447 826 I N 2.980 123.317 120.570 -0.389 0.000 2.389 826 I HA 0.377 4.547 4.170 0.000 0.000 0.288 826 I C 0.446 176.481 176.117 -0.137 0.000 0.999 826 I CA -0.290 60.870 61.300 -0.233 0.000 1.129 826 I CB 1.443 39.217 38.000 -0.376 0.000 1.288 826 I HN 0.835 nan 8.210 nan 0.000 0.444 827 E N 4.161 124.308 120.200 -0.087 0.000 2.791 827 E HA -0.249 4.101 4.350 0.000 0.000 0.271 827 E C -0.023 176.504 176.600 -0.121 0.000 1.044 827 E CA 0.695 57.061 56.400 -0.057 0.000 0.814 827 E CB -1.078 28.628 29.700 0.010 0.000 1.400 827 E HN 0.769 nan 8.360 nan 0.000 0.423 828 E N -2.637 117.446 120.200 -0.194 0.000 2.660 828 E HA -0.351 3.999 4.350 0.000 0.000 0.260 828 E C 0.612 177.055 176.600 -0.261 0.000 1.122 828 E CA 0.904 57.165 56.400 -0.232 0.000 0.755 828 E CB -1.585 28.030 29.700 -0.141 0.000 1.345 828 E HN 0.645 nan 8.360 nan 0.000 0.421 829 C N -0.960 118.125 119.300 -0.359 0.000 3.721 829 C HA 0.124 4.584 4.460 0.000 0.000 0.562 829 C C 0.262 174.909 174.990 -0.572 0.000 1.399 829 C CA -0.067 58.692 59.018 -0.431 0.000 2.478 829 C CB 0.520 27.939 27.740 -0.535 0.000 3.668 829 C HN 0.452 nan 8.230 nan 0.000 0.565 830 H N -0.189 118.703 119.070 -0.297 0.000 2.492 830 H HA 0.478 5.035 4.556 0.001 0.000 0.345 830 H C -1.654 173.315 175.328 -0.599 0.000 1.136 830 H CA 0.084 55.989 56.048 -0.237 0.000 1.202 830 H CB 0.951 30.700 29.762 -0.022 0.000 1.524 830 H HN 0.322 nan 8.280 nan 0.000 0.506 831 Y N 0.389 120.422 120.300 -0.445 0.000 2.364 831 Y HA 0.312 4.862 4.550 0.000 0.000 0.340 831 Y C 0.853 176.512 175.900 -0.401 0.000 0.975 831 Y CA -0.446 57.303 58.100 -0.586 0.000 1.089 831 Y CB 2.254 39.989 38.460 -1.209 0.000 1.192 831 Y HN 0.524 nan 8.280 nan 0.000 0.454 832 T N 1.988 116.376 114.554 -0.277 0.000 2.910 832 T HA 0.817 5.168 4.350 0.000 0.000 0.287 832 T C -1.537 173.009 174.700 -0.257 0.000 1.050 832 T CA -0.601 61.327 62.100 -0.286 0.000 1.011 832 T CB 1.085 69.712 68.868 -0.401 0.000 1.195 832 T HN 0.317 nan 8.240 nan 0.000 0.540 833 V N 3.240 122.990 119.914 -0.273 0.000 2.531 833 V HA 0.512 4.633 4.120 0.000 0.000 0.301 833 V C -0.224 175.827 176.094 -0.072 0.000 1.034 833 V CA -0.884 61.233 62.300 -0.305 0.000 0.865 833 V CB 1.469 32.771 31.823 -0.868 0.000 0.995 833 V HN 0.741 nan 8.190 nan 0.000 0.424 834 L N 3.627 124.852 121.223 0.002 0.000 2.421 834 L HA 0.921 5.261 4.340 0.000 0.000 0.263 834 L C 0.851 177.809 176.870 0.147 0.000 1.122 834 L CA 0.081 54.983 54.840 0.103 0.000 0.804 834 L CB 1.256 43.375 42.059 0.100 0.000 1.150 834 L HN 0.982 nan 8.230 nan 0.000 0.457 835 G N 1.060 109.968 108.800 0.181 0.000 2.587 835 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 835 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 835 G C -0.324 174.718 174.900 0.237 0.000 1.236 835 G CA -0.541 44.673 45.100 0.189 0.000 0.820 835 G HN 0.651 nan 8.290 nan 0.000 0.645 836 D N 0.312 120.825 120.400 0.189 0.000 2.249 836 D HA 0.126 4.766 4.640 0.000 0.000 0.205 836 D C 2.671 179.079 176.300 0.181 0.000 0.962 836 D CA 1.361 55.464 54.000 0.172 0.000 0.860 836 D CB -0.088 40.783 40.800 0.118 0.000 0.955 836 D HN 0.787 nan 8.370 nan 0.000 0.505 837 A N 0.948 123.888 122.820 0.200 0.000 1.908 837 A HA -0.214 4.106 4.320 0.000 0.000 0.218 837 A C 2.017 179.767 177.584 0.275 0.000 1.181 837 A CA 1.027 53.188 52.037 0.207 0.000 0.627 837 A CB -1.021 18.108 19.000 0.216 0.000 0.818 837 A HN 0.240 nan 8.150 nan 0.000 0.445 838 F N 0.821 120.899 119.950 0.213 0.000 2.216 838 F HA -0.115 4.413 4.527 0.001 0.000 0.300 838 F C 1.979 177.996 175.800 0.360 0.000 1.085 838 F CA 1.853 60.038 58.000 0.310 0.000 1.326 838 F CB -0.184 39.003 39.000 0.312 0.000 1.027 838 F HN 0.159 nan 8.300 nan 0.000 0.497 839 K N -0.123 120.400 120.400 0.204 0.000 2.280 839 K HA -0.148 4.173 4.320 0.000 0.000 0.202 839 K C 1.599 178.006 176.600 -0.321 0.000 1.047 839 K CA 1.165 57.395 56.287 -0.095 0.000 0.942 839 K CB -0.137 32.383 32.500 0.032 0.000 0.739 839 K HN 0.251 nan 8.250 nan 0.000 0.457 840 E N -0.257 119.867 120.200 -0.127 0.000 2.435 840 E HA -0.056 4.294 4.350 0.000 0.000 0.195 840 E C 1.421 177.943 176.600 -0.132 0.000 1.029 840 E CA 0.560 56.888 56.400 -0.120 0.000 0.865 840 E CB 0.032 29.723 29.700 -0.015 0.000 0.833 840 E HN 0.286 nan 8.360 nan 0.000 0.510 841 C N 0.441 119.670 119.300 -0.119 0.000 2.799 841 C HA 0.211 4.671 4.460 0.000 0.000 0.267 841 C C 0.679 175.624 174.990 -0.076 0.000 1.257 841 C CA -0.506 58.525 59.018 0.022 0.000 1.702 841 C CB -1.162 26.742 27.740 0.273 0.000 1.934 841 C HN 0.284 nan 8.230 nan 0.000 0.594 842 F N -0.309 119.459 119.950 -0.303 0.000 2.613 842 F HA 0.806 5.333 4.527 0.001 0.000 0.314 842 F C -0.682 174.996 175.800 -0.202 0.000 1.075 842 F CA -1.333 56.443 58.000 -0.374 0.000 0.945 842 F CB 0.784 39.585 39.000 -0.331 0.000 1.310 842 F HN -0.139 nan 8.300 nan 0.000 0.467 843 V N -0.171 119.742 119.914 -0.002 0.000 3.019 843 V HA 0.928 5.048 4.120 0.000 0.000 0.317 843 V C -0.398 175.849 176.094 0.256 0.000 1.094 843 V CA -0.371 61.931 62.300 0.003 0.000 1.000 843 V CB 1.050 32.854 31.823 -0.032 0.000 1.060 843 V HN 1.242 nan 8.190 nan 0.000 0.443 844 S N 1.833 117.634 115.700 0.169 0.000 2.648 844 S HA 0.874 5.344 4.470 0.000 0.000 0.305 844 S C -0.542 174.169 174.600 0.185 0.000 1.094 844 S CA -0.972 57.355 58.200 0.212 0.000 0.983 844 S CB 2.086 65.356 63.200 0.117 0.000 1.101 844 S HN 0.959 nan 8.310 nan 0.000 0.514 845 R N 0.413 121.041 120.500 0.213 0.000 2.536 845 R HA 0.411 4.752 4.340 0.000 0.000 0.269 845 R C -3.242 173.137 176.300 0.132 0.000 1.113 845 R CA -1.813 54.383 56.100 0.160 0.000 0.948 845 R CB 2.153 32.573 30.300 0.200 0.000 1.237 845 R HN 0.452 nan 8.270 nan 0.000 0.441 846 P HA -0.130 nan 4.420 nan 0.000 0.264 846 P C -0.825 176.549 177.300 0.125 0.000 1.179 846 P CA 0.287 63.449 63.100 0.103 0.000 0.763 846 P CB 0.340 32.086 31.700 0.076 0.000 0.806 847 H N 6.096 125.215 119.070 0.081 0.000 2.899 847 H HA 0.040 4.597 4.556 0.000 0.000 0.303 847 H C -1.155 174.218 175.328 0.076 0.000 1.042 847 H CA -1.474 54.625 56.048 0.084 0.000 1.479 847 H CB 0.646 30.455 29.762 0.077 0.000 1.493 847 H HN 0.332 nan 8.280 nan 0.000 0.534 848 P HA -0.088 nan 4.420 nan 0.000 0.218 848 P C 0.205 177.655 177.300 0.251 0.000 1.149 848 P CA 1.115 64.324 63.100 0.182 0.000 0.817 848 P CB 0.606 32.366 31.700 0.101 0.000 0.785 849 K N 0.012 120.691 120.400 0.465 0.000 2.762 849 K HA 0.347 4.667 4.320 0.000 0.000 0.180 849 K C -2.613 173.991 176.600 0.008 0.000 1.067 849 K CA -2.245 54.181 56.287 0.231 0.000 0.973 849 K CB 0.844 33.472 32.500 0.213 0.000 1.290 849 K HN -0.060 nan 8.250 nan 0.000 0.604 850 P HA 0.046 nan 4.420 nan 0.000 0.271 850 P C -1.332 175.922 177.300 -0.077 0.000 1.244 850 P CA -0.050 62.981 63.100 -0.116 0.000 0.793 850 P CB 0.515 32.217 31.700 0.003 0.000 0.984 851 K N -1.761 118.596 120.400 -0.071 0.000 2.960 851 K HA 0.423 4.743 4.320 0.000 0.000 0.296 851 K C -1.579 174.986 176.600 -0.060 0.000 1.092 851 K CA -1.132 55.154 56.287 -0.002 0.000 0.847 851 K CB 0.165 32.715 32.500 0.084 0.000 1.458 851 K HN 0.085 nan 8.250 nan 0.000 0.359 852 Q N 0.759 120.537 119.800 -0.037 0.000 2.266 852 Q HA 0.789 5.129 4.340 0.000 0.000 0.261 852 Q C -1.105 174.873 176.000 -0.037 0.000 0.985 852 Q CA -0.482 55.234 55.803 -0.145 0.000 0.873 852 Q CB 1.227 29.923 28.738 -0.071 0.000 1.306 852 Q HN 0.576 nan 8.270 nan 0.000 0.447 853 F N -2.582 117.361 119.950 -0.012 0.000 2.744 853 F HA 0.659 5.186 4.527 0.001 0.000 0.311 853 F C 0.358 176.042 175.800 -0.195 0.000 1.144 853 F CA -1.088 56.873 58.000 -0.064 0.000 0.938 853 F CB 0.516 39.499 39.000 -0.028 0.000 1.292 853 F HN 0.529 nan 8.300 nan 0.000 0.444 854 S N 0.513 116.284 115.700 0.119 0.000 4.137 854 S HA -0.303 4.167 4.470 0.000 0.000 0.550 854 S C 0.878 175.362 174.600 -0.195 0.000 1.887 854 S CA 1.691 59.847 58.200 -0.074 0.000 4.230 854 S CB -1.835 61.262 63.200 -0.171 0.000 0.378 854 S HN 0.995 nan 8.310 nan 0.000 0.490 855 S N 2.060 117.518 115.700 -0.403 0.000 2.578 855 S HA 0.504 4.974 4.470 0.000 0.000 0.231 855 S C 0.029 174.583 174.600 -0.076 0.000 0.994 855 S CA -0.026 58.072 58.200 -0.171 0.000 0.956 855 S CB -0.236 63.017 63.200 0.087 0.000 0.870 855 S HN 0.552 nan 8.310 nan 0.000 0.494 856 F N -0.057 119.856 119.950 -0.062 0.000 2.726 856 F HA 0.764 5.291 4.527 0.000 0.000 0.324 856 F C -0.694 174.880 175.800 -0.377 0.000 1.140 856 F CA -1.405 56.513 58.000 -0.137 0.000 0.964 856 F CB 1.095 40.078 39.000 -0.029 0.000 1.399 856 F HN -0.214 nan 8.300 nan 0.000 0.491 857 E N 1.323 121.553 120.200 0.050 0.000 2.191 857 E HA 0.243 4.593 4.350 0.000 0.000 0.263 857 E C -1.440 175.093 176.600 -0.111 0.000 0.881 857 E CA -0.907 55.438 56.400 -0.092 0.000 0.757 857 E CB 1.710 31.393 29.700 -0.027 0.000 1.147 857 E HN 0.549 nan 8.360 nan 0.000 0.414 858 K N 4.117 124.416 120.400 -0.169 0.000 2.310 858 K HA 0.185 4.505 4.320 0.000 0.000 0.290 858 K C 0.694 177.279 176.600 -0.025 0.000 1.077 858 K CA 0.050 56.270 56.287 -0.113 0.000 0.922 858 K CB 0.508 32.910 32.500 -0.164 0.000 1.057 858 K HN 0.522 nan 8.250 nan 0.000 0.479 859 R N 1.647 122.183 120.500 0.060 0.000 2.167 859 R HA 0.188 4.529 4.340 0.000 0.000 0.201 859 R C 0.084 176.495 176.300 0.184 0.000 1.024 859 R CA 0.208 56.373 56.100 0.108 0.000 1.053 859 R CB 0.760 31.126 30.300 0.109 0.000 0.987 859 R HN 0.527 nan 8.270 nan 0.000 0.493 860 A N 0.716 123.676 122.820 0.233 0.000 2.610 860 A HA 0.503 4.823 4.320 0.000 0.000 0.291 860 A C -1.383 176.309 177.584 0.179 0.000 1.086 860 A CA -0.867 51.299 52.037 0.215 0.000 0.677 860 A CB 1.545 20.632 19.000 0.145 0.000 1.278 860 A HN -0.166 nan 8.150 nan 0.000 0.414 861 K N 0.839 121.249 120.400 0.016 0.000 2.098 861 K HA 0.628 4.948 4.320 0.000 0.000 0.261 861 K C -0.466 175.991 176.600 -0.239 0.000 0.987 861 K CA -0.196 55.972 56.287 -0.197 0.000 0.916 861 K CB 1.298 33.594 32.500 -0.340 0.000 1.039 861 K HN 0.768 nan 8.250 nan 0.000 0.455 862 I N -1.174 119.120 120.570 -0.461 0.000 2.569 862 I HA 0.606 4.776 4.170 0.000 0.000 0.296 862 I C -1.018 174.693 176.117 -0.677 0.000 1.028 862 I CA -0.930 60.189 61.300 -0.302 0.000 1.082 862 I CB 1.284 39.190 38.000 -0.157 0.000 1.264 862 I HN 0.233 nan 8.210 nan 0.000 0.429 863 F N 3.464 123.346 119.950 -0.114 0.000 2.603 863 F HA 0.463 4.990 4.527 0.000 0.000 0.317 863 F C 0.249 175.576 175.800 -0.789 0.000 1.066 863 F CA -0.968 56.799 58.000 -0.388 0.000 0.941 863 F CB 1.313 40.170 39.000 -0.237 0.000 1.291 863 F HN 0.649 nan 8.300 nan 0.000 0.472 864 C N 2.163 120.818 119.300 -1.075 0.000 2.523 864 C HA 0.325 4.785 4.460 0.000 0.000 0.406 864 C C 1.664 176.395 174.990 -0.431 0.000 1.449 864 C CA 0.329 58.686 59.018 -1.103 0.000 1.588 864 C CB -0.995 26.485 27.740 -0.434 0.000 2.514 864 C HN 0.941 nan 8.230 nan 0.000 0.606 865 A N 6.529 129.140 122.820 -0.350 0.000 2.119 865 A HA 0.062 4.382 4.320 0.000 0.000 0.217 865 A C 1.340 178.860 177.584 -0.106 0.000 1.153 865 A CA 0.640 52.570 52.037 -0.179 0.000 0.692 865 A CB -0.195 18.708 19.000 -0.161 0.000 0.799 865 A HN 0.877 nan 8.150 nan 0.000 0.458 866 R N 1.292 121.747 120.500 -0.074 0.000 2.458 866 R HA 0.050 4.390 4.340 0.000 0.000 0.303 866 R C 0.186 176.459 176.300 -0.044 0.000 1.013 866 R CA 0.188 56.271 56.100 -0.029 0.000 1.026 866 R CB -0.108 30.202 30.300 0.016 0.000 0.948 866 R HN 0.637 nan 8.270 nan 0.000 0.417 867 Q N 1.962 121.737 119.800 -0.041 0.000 2.394 867 Q HA -0.007 4.333 4.340 0.000 0.000 0.248 867 Q C -0.017 175.962 176.000 -0.035 0.000 0.992 867 Q CA -0.078 55.696 55.803 -0.048 0.000 0.888 867 Q CB 0.550 29.260 28.738 -0.046 0.000 1.257 867 Q HN 0.516 nan 8.270 nan 0.000 0.462 868 N N 0.113 118.789 118.700 -0.040 0.000 2.965 868 N HA -0.230 4.510 4.740 0.000 0.000 0.232 868 N C -0.195 175.303 175.510 -0.021 0.000 0.913 868 N CA 1.141 54.173 53.050 -0.030 0.000 0.981 868 N CB -1.801 36.673 38.487 -0.022 0.000 1.077 868 N HN 0.607 nan 8.380 nan 0.000 0.589 869 C N -0.653 118.635 119.300 -0.021 0.000 3.070 869 C HA 0.368 4.828 4.460 0.000 0.000 0.226 869 C C 0.887 175.883 174.990 0.010 0.000 2.355 869 C CA 1.420 60.440 59.018 0.003 0.000 1.480 869 C CB -0.135 27.618 27.740 0.021 0.000 1.232 869 C HN 0.558 nan 8.230 nan 0.000 0.761 870 S N 1.508 117.194 115.700 -0.024 0.000 3.614 870 S HA -0.229 4.241 4.470 0.000 0.000 0.360 870 S C -0.289 174.373 174.600 0.102 0.000 1.023 870 S CA 0.965 59.139 58.200 -0.043 0.000 1.114 870 S CB -2.084 61.023 63.200 -0.154 0.000 0.907 870 S HN 0.868 nan 8.310 nan 0.000 0.470 871 H N 2.371 121.437 119.070 -0.006 0.000 2.848 871 H HA 0.319 4.875 4.556 0.000 0.000 0.341 871 H C 0.198 175.597 175.328 0.119 0.000 1.060 871 H CA 0.000 56.102 56.048 0.089 0.000 1.444 871 H CB 0.485 30.337 29.762 0.150 0.000 1.446 871 H HN 0.262 nan 8.280 nan 0.000 0.583 872 D N 3.714 124.016 120.400 -0.165 0.000 2.412 872 D HA -0.110 4.530 4.640 0.000 0.000 0.257 872 D C -0.114 176.102 176.300 -0.140 0.000 1.217 872 D CA 0.065 53.934 54.000 -0.218 0.000 0.897 872 D CB 0.187 40.884 40.800 -0.172 0.000 1.132 872 D HN 0.560 nan 8.370 nan 0.000 0.493 873 W N 3.454 124.543 121.300 -0.352 0.000 3.107 873 W HA 0.335 4.995 4.660 0.001 0.000 0.293 873 W C 1.318 177.813 176.519 -0.040 0.000 1.239 873 W CA 0.312 57.544 57.345 -0.188 0.000 1.653 873 W CB 0.082 29.558 29.460 0.026 0.000 1.068 873 W HN 0.669 nan 8.180 nan 0.000 0.615 874 G N 0.562 109.394 108.800 0.055 0.000 2.286 874 G HA2 0.116 4.077 3.960 0.000 0.000 0.118 874 G HA3 0.116 4.077 3.960 0.000 0.000 0.118 874 G C -0.900 173.989 174.900 -0.018 0.000 1.267 874 G CA -0.232 44.906 45.100 0.064 0.000 1.171 874 G HN 0.175 nan 8.290 nan 0.000 0.465 875 I N -2.893 117.691 120.570 0.025 0.000 3.279 875 I HA 0.818 4.988 4.170 0.000 0.000 0.315 875 I C -1.071 175.060 176.117 0.023 0.000 1.187 875 I CA -1.150 60.178 61.300 0.046 0.000 0.953 875 I CB 2.530 40.605 38.000 0.126 0.000 1.279 875 I HN 0.678 nan 8.210 nan 0.000 0.465 876 H N 1.868 120.927 119.070 -0.019 0.000 2.589 876 H HA 0.747 5.303 4.556 0.001 0.000 0.351 876 H C -1.576 173.718 175.328 -0.056 0.000 1.074 876 H CA -0.375 55.654 56.048 -0.032 0.000 1.203 876 H CB 2.361 32.155 29.762 0.053 0.000 1.558 876 H HN 0.683 nan 8.280 nan 0.000 0.522 877 V N 1.742 121.541 119.914 -0.192 0.000 3.007 877 V HA 0.461 4.581 4.120 0.000 0.000 0.311 877 V C -0.394 175.656 176.094 -0.072 0.000 1.120 877 V CA -1.240 60.953 62.300 -0.178 0.000 0.980 877 V CB 2.210 33.718 31.823 -0.524 0.000 1.033 877 V HN 0.673 nan 8.190 nan 0.000 0.429 878 K N 2.309 122.721 120.400 0.020 0.000 2.284 878 K HA 0.385 4.705 4.320 0.000 0.000 0.287 878 K C -1.634 175.072 176.600 0.178 0.000 1.081 878 K CA -0.446 55.897 56.287 0.092 0.000 0.910 878 K CB 0.479 33.025 32.500 0.077 0.000 1.088 878 K HN 0.865 nan 8.250 nan 0.000 0.478 879 Y N 7.097 127.449 120.300 0.086 0.000 2.345 879 Y HA 0.224 4.774 4.550 0.001 0.000 0.331 879 Y C -0.204 175.857 175.900 0.269 0.000 0.959 879 Y CA -0.459 57.758 58.100 0.194 0.000 1.204 879 Y CB 0.492 39.029 38.460 0.129 0.000 1.135 879 Y HN 0.789 nan 8.280 nan 0.000 0.477 880 K N 1.104 121.349 120.400 -0.258 0.000 1.795 880 K HA -0.257 4.064 4.320 0.000 0.000 0.138 880 K C 0.604 177.187 176.600 -0.028 0.000 1.027 880 K CA 2.259 58.431 56.287 -0.193 0.000 0.303 880 K CB -2.081 30.261 32.500 -0.265 0.000 0.699 880 K HN 0.879 nan 8.250 nan 0.000 0.789 881 T N -0.407 114.139 114.554 -0.014 0.000 3.275 881 T HA 0.635 4.985 4.350 0.000 0.000 0.265 881 T C -0.034 174.420 174.700 -0.410 0.000 0.978 881 T CA -0.539 61.440 62.100 -0.203 0.000 0.923 881 T CB -0.764 67.923 68.868 -0.303 0.000 1.126 881 T HN 0.187 nan 8.240 nan 0.000 0.538 882 F N 0.802 120.777 119.950 0.041 0.000 2.563 882 F HA 0.572 5.099 4.527 0.001 0.000 0.316 882 F C -0.026 175.821 175.800 0.078 0.000 1.076 882 F CA -1.146 56.908 58.000 0.090 0.000 0.921 882 F CB 1.938 41.027 39.000 0.149 0.000 1.209 882 F HN -0.002 nan 8.300 nan 0.000 0.462 883 E N 4.642 125.010 120.200 0.280 0.000 2.114 883 E HA 0.487 4.838 4.350 0.000 0.000 0.266 883 E C -0.800 175.913 176.600 0.188 0.000 0.896 883 E CA -0.275 56.284 56.400 0.265 0.000 0.750 883 E CB 2.061 31.960 29.700 0.332 0.000 1.121 883 E HN 0.647 nan 8.360 nan 0.000 0.413 884 I N -0.728 119.682 120.570 -0.266 0.000 2.865 884 I HA 0.625 4.795 4.170 0.000 0.000 0.302 884 I C -2.824 172.707 176.117 -0.976 0.000 1.140 884 I CA -2.945 58.065 61.300 -0.484 0.000 1.021 884 I CB 2.979 40.795 38.000 -0.307 0.000 1.233 884 I HN 0.024 nan 8.210 nan 0.000 0.427 885 P HA 0.250 nan 4.420 nan 0.000 0.285 885 P C -0.858 176.270 177.300 -0.286 0.000 1.259 885 P CA -0.294 62.587 63.100 -0.366 0.000 0.794 885 P CB 1.934 33.584 31.700 -0.084 0.000 0.940 886 V N 5.274 125.056 119.914 -0.221 0.000 2.407 886 V HA 0.352 4.472 4.120 0.000 0.000 0.291 886 V C 0.574 176.692 176.094 0.040 0.000 1.018 886 V CA -0.698 61.516 62.300 -0.143 0.000 0.842 886 V CB 1.227 32.918 31.823 -0.221 0.000 0.996 886 V HN 0.445 nan 8.190 nan 0.000 0.426 887 I N 2.503 123.148 120.570 0.126 0.000 2.498 887 I HA 0.691 4.861 4.170 0.000 0.000 0.301 887 I C -0.046 176.376 176.117 0.508 0.000 0.984 887 I CA -0.763 60.726 61.300 0.316 0.000 1.204 887 I CB 1.605 39.786 38.000 0.302 0.000 1.362 887 I HN 0.638 nan 8.210 nan 0.000 0.471 888 K N 4.370 125.052 120.400 0.470 0.000 2.211 888 K HA 0.338 4.658 4.320 0.000 0.000 0.275 888 K C 0.263 177.002 176.600 0.231 0.000 1.024 888 K CA -0.697 55.841 56.287 0.419 0.000 0.887 888 K CB 2.476 35.107 32.500 0.218 0.000 1.084 888 K HN 0.686 nan 8.250 nan 0.000 0.463 889 I N 2.869 123.248 120.570 -0.319 0.000 2.567 889 I HA -0.233 3.937 4.170 0.000 0.000 0.257 889 I C 1.839 177.817 176.117 -0.231 0.000 1.184 889 I CA 1.429 62.320 61.300 -0.681 0.000 1.451 889 I CB -0.412 36.512 38.000 -1.794 0.000 1.089 889 I HN 0.889 nan 8.210 nan 0.000 0.441 890 E N -1.207 118.890 120.200 -0.170 0.000 2.511 890 E HA -0.053 4.297 4.350 0.000 0.000 0.196 890 E C 1.541 178.101 176.600 -0.065 0.000 1.066 890 E CA 0.786 57.126 56.400 -0.100 0.000 0.871 890 E CB -0.327 29.329 29.700 -0.073 0.000 0.863 890 E HN 0.367 nan 8.360 nan 0.000 0.520 891 S N -0.228 115.399 115.700 -0.122 0.000 2.593 891 S HA 0.205 4.675 4.470 0.000 0.000 0.217 891 S C -0.504 173.693 174.600 -0.672 0.000 0.966 891 S CA -0.003 57.993 58.200 -0.341 0.000 0.914 891 S CB -0.081 62.772 63.200 -0.578 0.000 0.776 891 S HN 0.186 nan 8.310 nan 0.000 0.523 892 F N -0.262 119.606 119.950 -0.137 0.000 2.640 892 F HA 0.598 5.125 4.527 -0.000 0.000 0.324 892 F C -0.442 175.244 175.800 -0.189 0.000 1.077 892 F CA -1.219 56.660 58.000 -0.201 0.000 0.965 892 F CB 1.254 40.073 39.000 -0.303 0.000 1.351 892 F HN -0.361 nan 8.300 nan 0.000 0.487 893 V N 2.250 122.181 119.914 0.030 0.000 2.487 893 V HA 0.438 4.558 4.120 0.000 0.000 0.298 893 V C -0.651 175.381 176.094 -0.104 0.000 1.028 893 V CA -0.914 61.341 62.300 -0.075 0.000 0.860 893 V CB 1.538 33.316 31.823 -0.076 0.000 0.991 893 V HN 0.503 nan 8.190 nan 0.000 0.427 894 V N 4.296 124.103 119.914 -0.178 0.000 2.461 894 V HA 0.356 4.477 4.120 0.000 0.000 0.275 894 V C 0.186 176.206 176.094 -0.125 0.000 1.047 894 V CA -0.186 62.003 62.300 -0.184 0.000 0.955 894 V CB 1.311 32.945 31.823 -0.314 0.000 0.988 894 V HN 0.983 nan 8.190 nan 0.000 0.471 895 E N 3.716 123.869 120.200 -0.079 0.000 2.210 895 E HA 0.233 4.584 4.350 0.000 0.000 0.266 895 E C -0.932 175.667 176.600 -0.002 0.000 0.883 895 E CA -0.702 55.671 56.400 -0.045 0.000 0.761 895 E CB 1.460 31.136 29.700 -0.041 0.000 1.156 895 E HN 0.794 nan 8.360 nan 0.000 0.412 896 D N 4.935 125.343 120.400 0.014 0.000 2.348 896 D HA 0.058 4.698 4.640 0.000 0.000 0.253 896 D C 1.127 177.454 176.300 0.046 0.000 1.161 896 D CA -0.072 53.956 54.000 0.046 0.000 0.876 896 D CB 0.915 41.743 40.800 0.047 0.000 1.160 896 D HN 0.587 nan 8.370 nan 0.000 0.459 897 I N 3.444 124.055 120.570 0.068 0.000 2.394 897 I HA -0.209 3.962 4.170 0.000 0.000 0.251 897 I C 2.435 178.586 176.117 0.056 0.000 1.136 897 I CA 0.808 62.153 61.300 0.074 0.000 1.425 897 I CB -0.046 38.019 38.000 0.109 0.000 1.079 897 I HN 0.457 nan 8.210 nan 0.000 0.425 898 A N 0.470 123.321 122.820 0.051 0.000 1.930 898 A HA -0.134 4.186 4.320 0.000 0.000 0.215 898 A C 2.364 179.967 177.584 0.032 0.000 1.176 898 A CA 2.050 54.111 52.037 0.040 0.000 0.632 898 A CB -0.722 18.302 19.000 0.040 0.000 0.819 898 A HN 0.482 nan 8.150 nan 0.000 0.445 899 T N -6.182 108.389 114.554 0.029 0.000 2.978 899 T HA 0.430 4.780 4.350 0.000 0.000 0.248 899 T C 1.498 176.206 174.700 0.013 0.000 1.018 899 T CA 1.137 63.249 62.100 0.020 0.000 1.026 899 T CB 0.394 69.273 68.868 0.019 0.000 1.032 899 T HN 1.645 nan 8.240 nan 0.000 0.485 900 G N 1.194 110.002 108.800 0.014 0.000 2.199 900 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 900 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 900 G C 0.132 175.027 174.900 -0.009 0.000 0.982 900 G CA -0.062 45.040 45.100 0.004 0.000 0.632 900 G HN 0.750 nan 8.290 nan 0.000 0.529 901 V N 1.524 121.433 119.914 -0.009 0.000 2.694 901 V HA 0.285 4.405 4.120 0.000 0.000 0.306 901 V C 0.731 176.798 176.094 -0.045 0.000 1.054 901 V CA 0.768 63.053 62.300 -0.025 0.000 1.161 901 V CB 1.216 33.029 31.823 -0.016 0.000 0.916 901 V HN 0.509 nan 8.190 nan 0.000 0.490 902 Q N 2.642 122.399 119.800 -0.071 0.000 2.337 902 Q HA 0.576 4.916 4.340 0.000 0.000 0.266 902 Q C -0.718 175.182 176.000 -0.166 0.000 1.023 902 Q CA -0.543 55.197 55.803 -0.105 0.000 0.829 902 Q CB 2.307 30.989 28.738 -0.093 0.000 1.306 902 Q HN 0.774 nan 8.270 nan 0.000 0.449 903 T N 2.314 116.721 114.554 -0.245 0.000 2.861 903 T HA 0.493 4.844 4.350 0.000 0.000 0.287 903 T C -0.605 173.790 174.700 -0.509 0.000 1.003 903 T CA -0.633 61.209 62.100 -0.429 0.000 0.977 903 T CB 0.700 69.209 68.868 -0.599 0.000 0.996 903 T HN 0.340 nan 8.240 nan 0.000 0.448 904 L N 3.837 124.754 121.223 -0.509 0.000 2.283 904 L HA 0.488 4.828 4.340 0.000 0.000 0.281 904 L C -0.889 175.694 176.870 -0.479 0.000 1.033 904 L CA -0.884 53.721 54.840 -0.392 0.000 0.848 904 L CB 0.090 42.006 42.059 -0.237 0.000 1.226 904 L HN 0.612 nan 8.230 nan 0.000 0.429 905 Y N 0.673 120.801 120.300 -0.287 0.000 2.403 905 Y HA 0.250 4.800 4.550 -0.001 0.000 0.323 905 Y C 1.214 176.966 175.900 -0.245 0.000 1.226 905 Y CA -0.130 57.800 58.100 -0.283 0.000 1.235 905 Y CB 1.829 40.044 38.460 -0.408 0.000 1.248 905 Y HN 0.470 nan 8.280 nan 0.000 0.489 906 S N -0.219 115.469 115.700 -0.019 0.000 2.575 906 S HA 0.266 4.736 4.470 0.000 0.000 0.230 906 S C -0.289 174.253 174.600 -0.096 0.000 1.062 906 S CA -0.031 58.131 58.200 -0.064 0.000 0.913 906 S CB 0.179 63.359 63.200 -0.034 0.000 0.837 906 S HN 0.418 nan 8.310 nan 0.000 0.487 907 K N -0.244 120.101 120.400 -0.093 0.000 2.464 907 K HA 0.233 4.553 4.320 0.000 0.000 0.253 907 K C -0.676 175.836 176.600 -0.148 0.000 0.933 907 K CA -0.565 55.670 56.287 -0.087 0.000 0.801 907 K CB 0.751 33.255 32.500 0.006 0.000 1.271 907 K HN 0.171 nan 8.250 nan 0.000 0.430 908 W N 2.176 123.414 121.300 -0.103 0.000 2.374 908 W HA -0.169 4.491 4.660 -0.000 0.000 0.288 908 W C 1.905 178.316 176.519 -0.179 0.000 1.218 908 W CA 1.183 58.400 57.345 -0.213 0.000 1.245 908 W CB -0.051 29.172 29.460 -0.395 0.000 1.126 908 W HN 0.651 nan 8.180 nan 0.000 0.545 909 K N -0.472 119.987 120.400 0.098 0.000 2.211 909 K HA -0.172 4.148 4.320 0.000 0.000 0.204 909 K C 1.091 177.608 176.600 -0.137 0.000 1.047 909 K CA 1.935 58.229 56.287 0.011 0.000 0.935 909 K CB -0.500 32.029 32.500 0.049 0.000 0.728 909 K HN 0.070 nan 8.250 nan 0.000 0.452 910 D N -0.134 120.194 120.400 -0.120 0.000 2.333 910 D HA -0.024 4.616 4.640 0.000 0.000 0.208 910 D C -0.373 175.723 176.300 -0.339 0.000 0.984 910 D CA 0.373 54.307 54.000 -0.110 0.000 0.873 910 D CB 0.043 40.915 40.800 0.120 0.000 0.935 910 D HN 0.112 nan 8.370 nan 0.000 0.521 911 F N 2.246 121.744 119.950 -0.752 0.000 2.390 911 F HA 0.211 4.737 4.527 -0.001 0.000 0.361 911 F C -0.483 175.042 175.800 -0.459 0.000 1.124 911 F CA -1.215 56.198 58.000 -0.978 0.000 1.149 911 F CB -0.234 38.114 39.000 -1.088 0.000 1.160 911 F HN -0.159 nan 8.300 nan 0.000 0.501 912 H N 7.705 126.924 119.070 0.249 0.000 2.661 912 H HA 0.410 4.966 4.556 0.001 0.000 0.290 912 H C -0.673 174.689 175.328 0.058 0.000 1.082 912 H CA -0.280 55.796 56.048 0.047 0.000 1.234 912 H CB 0.355 30.166 29.762 0.081 0.000 1.387 912 H HN 0.452 nan 8.280 nan 0.000 0.476 913 F N -1.292 118.509 119.950 -0.249 0.000 2.675 913 F HA 0.402 4.929 4.527 -0.000 0.000 0.324 913 F C -0.009 175.711 175.800 -0.133 0.000 1.106 913 F CA -1.726 56.148 58.000 -0.210 0.000 0.970 913 F CB 1.175 39.919 39.000 -0.427 0.000 1.385 913 F HN 0.197 nan 8.300 nan 0.000 0.489 914 E N 1.678 121.867 120.200 -0.018 0.000 2.059 914 E HA 0.057 4.407 4.350 0.000 0.000 0.262 914 E C -0.852 175.604 176.600 -0.239 0.000 1.230 914 E CA -0.061 56.276 56.400 -0.104 0.000 0.951 914 E CB 0.147 29.858 29.700 0.018 0.000 1.038 914 E HN 0.503 nan 8.360 nan 0.000 0.425 915 K N 5.530 125.644 120.400 -0.477 0.000 2.142 915 K HA 0.189 4.509 4.320 0.000 0.000 0.250 915 K C -0.212 176.251 176.600 -0.228 0.000 1.148 915 K CA -0.216 55.773 56.287 -0.496 0.000 1.040 915 K CB 0.101 32.250 32.500 -0.585 0.000 1.569 915 K HN 0.504 nan 8.250 nan 0.000 0.361 916 I N 5.465 125.969 120.570 -0.111 0.000 2.664 916 I HA -0.014 4.156 4.170 0.000 0.000 0.284 916 I C -1.642 174.417 176.117 -0.096 0.000 1.154 916 I CA -1.604 59.650 61.300 -0.077 0.000 1.402 916 I CB -0.116 37.869 38.000 -0.025 0.000 1.395 916 I HN 0.269 nan 8.210 nan 0.000 0.545 917 P HA -0.028 nan 4.420 nan 0.000 0.272 917 P C -0.463 176.818 177.300 -0.032 0.000 1.223 917 P CA -0.275 62.769 63.100 -0.094 0.000 0.784 917 P CB 0.567 32.214 31.700 -0.088 0.000 0.923 918 F N 2.364 122.214 119.950 -0.168 0.000 2.572 918 F HA 0.145 4.672 4.527 0.000 0.000 0.370 918 F C 0.269 176.006 175.800 -0.104 0.000 1.103 918 F CA 0.325 58.235 58.000 -0.150 0.000 1.286 918 F CB -0.003 38.888 39.000 -0.183 0.000 1.105 918 F HN 0.188 nan 8.300 nan 0.000 0.583 919 D N 7.955 127.806 120.400 -0.915 0.000 2.440 919 D HA 0.374 5.015 4.640 0.000 0.000 0.252 919 D C -2.107 173.595 176.300 -0.997 0.000 1.180 919 D CA -2.323 51.246 54.000 -0.718 0.000 0.894 919 D CB 1.786 42.378 40.800 -0.347 0.000 1.111 919 D HN 0.153 nan 8.370 nan 0.000 0.544 920 P HA -0.123 nan 4.420 nan 0.000 0.219 920 P C 0.827 178.033 177.300 -0.157 0.000 1.144 920 P CA 0.932 63.728 63.100 -0.506 0.000 0.806 920 P CB 0.212 31.855 31.700 -0.095 0.000 0.771 921 A N -0.533 122.184 122.820 -0.172 0.000 2.255 921 A HA -0.097 4.223 4.320 0.000 0.000 0.206 921 A C 1.495 179.043 177.584 -0.060 0.000 1.193 921 A CA 0.928 52.924 52.037 -0.069 0.000 0.794 921 A CB -0.826 18.132 19.000 -0.070 0.000 0.794 921 A HN 0.234 nan 8.150 nan 0.000 0.481 922 E N -0.293 119.840 120.200 -0.111 0.000 2.603 922 E HA 0.263 4.614 4.350 0.000 0.000 0.211 922 E C -0.553 176.082 176.600 0.057 0.000 0.995 922 E CA -0.421 55.953 56.400 -0.044 0.000 0.990 922 E CB 0.120 29.768 29.700 -0.087 0.000 1.036 922 E HN 0.436 nan 8.360 nan 0.000 0.475 923 M N 0.000 119.684 119.600 0.140 0.000 2.572 923 M HA 0.000 4.480 4.480 0.000 0.000 0.227 923 M CA 0.000 55.506 55.300 0.343 0.000 0.988 923 M CB 0.000 32.744 32.600 0.240 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411