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 2qfb_1_H DATA FIRST_RESID 803 DATA SEQUENCE KENKKLLCRK CKALACYTAD VRVIEECHYT VLGDAFKECF VSRPHPKPKQ DATA SEQUENCE FSSFEKRAKI FCARQNCSHD WGIHVKYKTF EIPVIKIESF VVEDIATGVQ DATA SEQUENCE TLYSKWKDFH FEKIPFDPAE M 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 803 K HA 0.000 nan 4.320 nan 0.000 0.191 803 K C 0.000 176.669 176.600 0.115 0.000 0.988 803 K CA 0.000 56.354 56.287 0.112 0.000 0.838 803 K CB 0.000 32.576 32.500 0.127 0.000 1.064 804 E N 1.788 122.050 120.200 0.104 0.000 2.428 804 E HA 0.026 4.336 4.350 -0.067 0.000 0.257 804 E C -0.242 176.426 176.600 0.112 0.000 1.197 804 E CA 0.237 56.691 56.400 0.091 0.000 0.974 804 E CB 0.253 30.000 29.700 0.077 0.000 0.976 804 E HN 0.394 nan 8.360 nan 0.000 0.463 805 N N 1.343 120.100 118.700 0.094 0.000 2.518 805 N HA 0.110 4.810 4.740 -0.067 0.000 0.266 805 N C -1.052 174.538 175.510 0.134 0.000 1.196 805 N CA 0.260 53.375 53.050 0.108 0.000 0.947 805 N CB 0.410 38.945 38.487 0.079 0.000 1.098 805 N HN 0.340 nan 8.380 nan 0.000 0.450 806 K N 1.731 122.217 120.400 0.144 0.000 2.433 806 K HA 0.410 4.690 4.320 -0.067 0.000 0.252 806 K C -0.856 175.807 176.600 0.105 0.000 1.015 806 K CA -0.894 55.473 56.287 0.134 0.000 0.860 806 K CB 1.769 34.353 32.500 0.140 0.000 1.359 806 K HN 0.391 nan 8.250 nan 0.000 0.452 807 K N 1.332 121.742 120.400 0.017 0.000 2.164 807 K HA 0.450 4.730 4.320 -0.067 0.000 0.258 807 K C -0.874 175.612 176.600 -0.189 0.000 0.951 807 K CA -0.499 55.697 56.287 -0.152 0.000 0.844 807 K CB 1.085 33.499 32.500 -0.143 0.000 1.099 807 K HN 0.308 nan 8.250 nan 0.000 0.435 808 L N 5.128 126.184 121.223 -0.278 0.000 2.307 808 L HA 0.512 4.812 4.340 -0.067 0.000 0.284 808 L C -0.858 175.905 176.870 -0.179 0.000 1.023 808 L CA -0.831 53.841 54.840 -0.280 0.000 0.810 808 L CB 0.867 42.623 42.059 -0.506 0.000 1.231 808 L HN 0.419 nan 8.230 nan 0.000 0.423 809 L N 2.491 123.693 121.223 -0.036 0.000 2.381 809 L HA 0.419 4.719 4.340 -0.067 0.000 0.268 809 L C -0.093 176.902 176.870 0.209 0.000 0.997 809 L CA -0.715 54.168 54.840 0.071 0.000 0.818 809 L CB 2.218 44.289 42.059 0.020 0.000 1.310 809 L HN 0.617 nan 8.230 nan 0.000 0.416 810 C N 1.685 121.165 119.300 0.301 0.000 2.550 810 C HA -0.043 4.377 4.460 -0.067 0.000 0.406 810 C C 2.007 177.057 174.990 0.100 0.000 1.366 810 C CA 0.147 59.361 59.018 0.326 0.000 1.712 810 C CB -0.004 28.019 27.740 0.471 0.000 2.613 810 C HN 0.980 nan 8.230 nan 0.000 0.608 811 R N 2.570 123.056 120.500 -0.023 0.000 2.240 811 R HA 0.019 4.319 4.340 -0.067 0.000 0.203 811 R C 2.169 178.337 176.300 -0.221 0.000 1.011 811 R CA 1.376 57.398 56.100 -0.130 0.000 1.007 811 R CB -0.138 30.067 30.300 -0.157 0.000 0.911 811 R HN 0.876 nan 8.270 nan 0.000 0.468 812 K N -0.466 119.752 120.400 -0.303 0.000 2.063 812 K HA -0.070 4.210 4.320 -0.067 0.000 0.204 812 K C 1.862 178.405 176.600 -0.096 0.000 1.039 812 K CA 1.274 57.390 56.287 -0.286 0.000 0.957 812 K CB -0.045 32.223 32.500 -0.387 0.000 0.764 812 K HN 0.397 nan 8.250 nan 0.000 0.447 813 C N 0.559 119.853 119.300 -0.009 0.000 2.634 813 C HA 0.361 4.781 4.460 -0.067 0.000 0.268 813 C C 0.496 175.507 174.990 0.036 0.000 1.322 813 C CA -0.352 58.681 59.018 0.024 0.000 1.737 813 C CB -0.006 27.771 27.740 0.062 0.000 1.976 813 C HN 0.483 nan 8.230 nan 0.000 0.547 814 K N 0.126 120.554 120.400 0.047 0.000 3.341 814 K HA -0.165 4.115 4.320 -0.067 0.000 0.305 814 K C 0.443 177.085 176.600 0.071 0.000 1.270 814 K CA 1.044 57.356 56.287 0.043 0.000 0.897 814 K CB -2.329 30.175 32.500 0.007 0.000 1.264 814 K HN 0.934 nan 8.250 nan 0.000 0.468 815 A N 1.119 124.011 122.820 0.120 0.000 2.366 815 A HA 0.372 4.652 4.320 -0.067 0.000 0.249 815 A C 0.590 178.256 177.584 0.136 0.000 1.084 815 A CA -0.457 51.655 52.037 0.125 0.000 0.794 815 A CB 0.421 19.514 19.000 0.156 0.000 1.034 815 A HN 0.280 nan 8.150 nan 0.000 0.491 816 L N 1.967 123.244 121.223 0.090 0.000 2.361 816 L HA 0.394 4.694 4.340 -0.067 0.000 0.278 816 L C 0.824 177.752 176.870 0.097 0.000 1.113 816 L CA 0.780 55.641 54.840 0.035 0.000 0.849 816 L CB 0.714 42.764 42.059 -0.015 0.000 1.155 816 L HN 0.849 nan 8.230 nan 0.000 0.452 817 A N 5.844 128.702 122.820 0.064 0.000 1.909 817 A HA 0.262 4.542 4.320 -0.067 0.000 0.210 817 A C 0.725 178.383 177.584 0.123 0.000 1.273 817 A CA 0.838 52.984 52.037 0.181 0.000 0.654 817 A CB -0.104 18.902 19.000 0.010 0.000 0.945 817 A HN 0.905 nan 8.150 nan 0.000 0.471 818 C N -4.766 114.440 119.300 -0.157 0.000 3.295 818 C HA 0.746 5.166 4.460 -0.067 0.000 0.341 818 C C -1.579 173.146 174.990 -0.441 0.000 1.418 818 C CA -1.579 57.313 59.018 -0.210 0.000 1.240 818 C CB -0.170 27.496 27.740 -0.124 0.000 1.562 818 C HN 0.409 nan 8.230 nan 0.000 0.457 819 Y N 1.102 121.374 120.300 -0.048 0.000 2.330 819 Y HA 0.457 4.967 4.550 -0.067 0.000 0.336 819 Y C 2.088 177.933 175.900 -0.090 0.000 1.036 819 Y CA 0.454 58.523 58.100 -0.052 0.000 1.125 819 Y CB 1.800 40.252 38.460 -0.012 0.000 1.194 819 Y HN 0.953 nan 8.280 nan 0.000 0.469 820 T N -1.372 113.185 114.554 0.005 0.000 2.848 820 T HA -0.296 4.014 4.350 -0.067 0.000 0.269 820 T C 1.899 176.606 174.700 0.012 0.000 1.081 820 T CA 1.370 63.380 62.100 -0.150 0.000 1.125 820 T CB -0.318 68.324 68.868 -0.377 0.000 0.848 820 T HN 0.725 nan 8.240 nan 0.000 0.503 821 A N 2.248 125.122 122.820 0.090 0.000 2.067 821 A HA -0.040 4.240 4.320 -0.067 0.000 0.219 821 A C 1.927 179.554 177.584 0.072 0.000 1.158 821 A CA 1.373 53.464 52.037 0.090 0.000 0.661 821 A CB -0.351 18.690 19.000 0.068 0.000 0.801 821 A HN 0.660 nan 8.150 nan 0.000 0.452 822 D N -0.429 120.011 120.400 0.066 0.000 2.339 822 D HA 0.155 4.755 4.640 -0.067 0.000 0.217 822 D C 0.018 176.305 176.300 -0.022 0.000 1.050 822 D CA 0.098 54.117 54.000 0.032 0.000 0.856 822 D CB 0.114 40.940 40.800 0.043 0.000 0.922 822 D HN 0.176 nan 8.370 nan 0.000 0.518 823 V N 2.121 122.036 119.914 0.002 0.000 2.498 823 V HA 0.253 4.333 4.120 -0.067 0.000 0.279 823 V C 0.440 176.552 176.094 0.029 0.000 1.048 823 V CA -0.382 61.920 62.300 0.003 0.000 0.967 823 V CB 1.357 33.238 31.823 0.096 0.000 0.988 823 V HN -0.040 nan 8.190 nan 0.000 0.473 824 R N 3.074 123.533 120.500 -0.068 0.000 2.686 824 R HA 0.605 4.905 4.340 -0.067 0.000 0.286 824 R C -1.240 174.883 176.300 -0.295 0.000 0.969 824 R CA -0.802 55.239 56.100 -0.099 0.000 0.898 824 R CB 2.144 32.458 30.300 0.024 0.000 1.183 824 R HN 0.455 nan 8.270 nan 0.000 0.456 825 V N 4.239 123.929 119.914 -0.373 0.000 2.432 825 V HA 0.413 4.493 4.120 -0.067 0.000 0.275 825 V C 0.690 176.567 176.094 -0.361 0.000 1.043 825 V CA -0.483 61.428 62.300 -0.649 0.000 0.925 825 V CB 1.238 32.641 31.823 -0.700 0.000 0.985 825 V HN 0.536 nan 8.190 nan 0.000 0.466 826 I N 3.751 124.098 120.570 -0.372 0.000 2.330 826 I HA 0.314 4.444 4.170 -0.067 0.000 0.289 826 I C 0.677 176.778 176.117 -0.027 0.000 1.001 826 I CA -0.177 61.017 61.300 -0.178 0.000 1.193 826 I CB 0.998 38.790 38.000 -0.347 0.000 1.345 826 I HN 0.863 nan 8.210 nan 0.000 0.461 827 E N 5.728 125.945 120.200 0.029 0.000 2.271 827 E HA -0.252 4.058 4.350 -0.067 0.000 0.223 827 E C 0.516 177.109 176.600 -0.012 0.000 1.223 827 E CA 0.935 57.384 56.400 0.083 0.000 0.704 827 E CB -0.631 29.196 29.700 0.213 0.000 1.194 827 E HN 0.869 nan 8.360 nan 0.000 0.375 828 E N -3.403 116.732 120.200 -0.107 0.000 4.586 828 E HA -0.384 3.926 4.350 -0.067 0.000 0.271 828 E C 0.925 177.390 176.600 -0.225 0.000 0.767 828 E CA 1.700 58.007 56.400 -0.154 0.000 1.491 828 E CB -1.848 27.803 29.700 -0.083 0.000 1.758 828 E HN 0.728 nan 8.360 nan 0.000 0.398 829 C N -0.895 118.228 119.300 -0.294 0.000 4.015 829 C HA 0.323 4.743 4.460 -0.067 0.000 0.323 829 C C 0.300 175.060 174.990 -0.384 0.000 1.724 829 C CA -0.710 58.135 59.018 -0.287 0.000 1.828 829 C CB -0.193 27.404 27.740 -0.238 0.000 3.083 829 C HN 0.232 nan 8.230 nan 0.000 0.640 830 H N 1.075 120.039 119.070 -0.177 0.000 2.504 830 H HA 0.465 4.972 4.556 -0.081 0.000 0.322 830 H C -1.309 173.770 175.328 -0.416 0.000 1.055 830 H CA 0.209 56.206 56.048 -0.085 0.000 1.231 830 H CB 0.686 30.520 29.762 0.120 0.000 1.417 830 H HN 0.381 nan 8.280 nan 0.000 0.472 831 Y N 1.035 121.155 120.300 -0.299 0.000 2.342 831 Y HA 0.315 4.824 4.550 -0.069 0.000 0.334 831 Y C 1.077 176.787 175.900 -0.316 0.000 1.067 831 Y CA -0.312 57.519 58.100 -0.448 0.000 1.128 831 Y CB 1.950 39.872 38.460 -0.897 0.000 1.200 831 Y HN 0.477 nan 8.280 nan 0.000 0.464 832 T N 2.009 116.404 114.554 -0.265 0.000 2.901 832 T HA 0.756 5.066 4.350 -0.067 0.000 0.293 832 T C -1.587 172.936 174.700 -0.294 0.000 1.084 832 T CA -0.594 61.323 62.100 -0.305 0.000 1.008 832 T CB 1.042 69.622 68.868 -0.479 0.000 1.170 832 T HN 0.320 nan 8.240 nan 0.000 0.509 833 V N 4.255 123.955 119.914 -0.357 0.000 2.555 833 V HA 0.510 4.590 4.120 -0.067 0.000 0.302 833 V C 0.558 176.541 176.094 -0.184 0.000 1.038 833 V CA -0.744 61.310 62.300 -0.411 0.000 0.887 833 V CB 1.463 32.653 31.823 -1.055 0.000 0.991 833 V HN 0.818 nan 8.190 nan 0.000 0.434 834 L N 2.844 124.021 121.223 -0.077 0.000 2.776 834 L HA 0.610 4.910 4.340 -0.067 0.000 0.165 834 L C 1.468 178.398 176.870 0.100 0.000 1.145 834 L CA 0.929 55.788 54.840 0.033 0.000 1.230 834 L CB -0.180 41.912 42.059 0.056 0.000 2.044 834 L HN 0.945 nan 8.230 nan 0.000 0.484 835 G N -0.316 108.551 108.800 0.112 0.000 2.682 835 G HA2 -0.255 3.665 3.960 -0.067 0.000 0.256 835 G HA3 -0.255 3.665 3.960 -0.067 0.000 0.256 835 G C -0.095 174.905 174.900 0.168 0.000 1.333 835 G CA 0.264 45.446 45.100 0.136 0.000 0.904 835 G HN 0.752 nan 8.290 nan 0.000 0.569 836 D N -0.774 119.721 120.400 0.159 0.000 2.399 836 D HA 0.252 4.851 4.640 -0.067 0.000 0.269 836 D C 2.349 178.728 176.300 0.132 0.000 1.105 836 D CA 0.669 54.751 54.000 0.136 0.000 0.844 836 D CB 0.090 40.942 40.800 0.087 0.000 1.372 836 D HN 0.708 nan 8.370 nan 0.000 0.517 837 A N 0.647 123.561 122.820 0.157 0.000 2.125 837 A HA -0.128 4.152 4.320 -0.067 0.000 0.219 837 A C 1.723 179.432 177.584 0.208 0.000 1.156 837 A CA 0.795 52.923 52.037 0.152 0.000 0.671 837 A CB -0.644 18.456 19.000 0.167 0.000 0.794 837 A HN 0.202 nan 8.150 nan 0.000 0.459 838 F N 0.407 120.441 119.950 0.140 0.000 2.335 838 F HA 0.092 4.579 4.527 -0.067 0.000 0.296 838 F C 1.932 177.861 175.800 0.216 0.000 1.091 838 F CA 1.194 59.339 58.000 0.240 0.000 1.399 838 F CB -0.033 39.137 39.000 0.284 0.000 1.067 838 F HN 0.092 nan 8.300 nan 0.000 0.520 839 K N 0.548 120.978 120.400 0.050 0.000 2.209 839 K HA -0.188 4.092 4.320 -0.067 0.000 0.204 839 K C 1.657 177.861 176.600 -0.660 0.000 1.048 839 K CA 1.666 57.691 56.287 -0.437 0.000 0.940 839 K CB -0.375 32.034 32.500 -0.152 0.000 0.729 839 K HN 0.547 nan 8.250 nan 0.000 0.451 840 E N -0.107 119.904 120.200 -0.316 0.000 2.481 840 E HA -0.050 4.259 4.350 -0.067 0.000 0.195 840 E C 1.245 177.695 176.600 -0.251 0.000 1.047 840 E CA 0.483 56.728 56.400 -0.258 0.000 0.867 840 E CB -0.033 29.598 29.700 -0.115 0.000 0.858 840 E HN 0.186 nan 8.360 nan 0.000 0.513 841 C N 0.780 119.917 119.300 -0.273 0.000 2.696 841 C HA 0.266 4.686 4.460 -0.067 0.000 0.264 841 C C 0.314 175.134 174.990 -0.284 0.000 1.288 841 C CA -0.553 58.370 59.018 -0.158 0.000 1.717 841 C CB -1.444 26.323 27.740 0.046 0.000 1.893 841 C HN 0.516 nan 8.230 nan 0.000 0.577 842 F N -0.475 119.226 119.950 -0.415 0.000 2.588 842 F HA 0.752 5.241 4.527 -0.064 0.000 0.310 842 F C -0.674 174.965 175.800 -0.270 0.000 1.082 842 F CA -1.314 56.399 58.000 -0.478 0.000 0.929 842 F CB 0.815 39.530 39.000 -0.474 0.000 1.254 842 F HN -0.144 nan 8.300 nan 0.000 0.455 843 V N 0.091 120.012 119.914 0.012 0.000 2.732 843 V HA 0.772 4.852 4.120 -0.067 0.000 0.310 843 V C -0.131 176.080 176.094 0.195 0.000 1.053 843 V CA -0.453 61.848 62.300 0.002 0.000 0.957 843 V CB 1.031 32.818 31.823 -0.061 0.000 1.018 843 V HN 0.969 nan 8.190 nan 0.000 0.452 844 S N 1.932 117.700 115.700 0.115 0.000 2.713 844 S HA 0.749 5.179 4.470 -0.067 0.000 0.277 844 S C 0.109 174.773 174.600 0.108 0.000 1.168 844 S CA -0.784 57.505 58.200 0.148 0.000 0.994 844 S CB 0.908 64.146 63.200 0.064 0.000 1.054 844 S HN 0.921 nan 8.310 nan 0.000 0.555 845 R N 0.873 121.443 120.500 0.118 0.000 3.021 845 R HA 0.196 4.496 4.340 -0.067 0.000 0.206 845 R C -3.102 173.218 176.300 0.033 0.000 1.593 845 R CA -0.962 55.168 56.100 0.049 0.000 1.243 845 R CB 0.124 30.444 30.300 0.033 0.000 1.573 845 R HN 0.381 nan 8.270 nan 0.000 0.640 846 P HA -0.200 nan 4.420 nan 0.000 0.269 846 P C -0.926 176.394 177.300 0.035 0.000 1.153 846 P CA 0.768 63.905 63.100 0.062 0.000 0.754 846 P CB 0.294 32.028 31.700 0.056 0.000 0.758 847 H N 3.575 122.687 119.070 0.071 0.000 2.527 847 H HA 0.195 4.714 4.556 -0.062 0.000 0.321 847 H C -1.788 173.566 175.328 0.043 0.000 1.087 847 H CA -1.944 54.140 56.048 0.059 0.000 1.337 847 H CB 0.447 30.242 29.762 0.056 0.000 1.440 847 H HN 0.178 nan 8.280 nan 0.000 0.490 848 P HA 0.033 nan 4.420 nan 0.000 0.258 848 P C -0.673 176.692 177.300 0.109 0.000 1.563 848 P CA 0.348 63.525 63.100 0.128 0.000 1.241 848 P CB -0.170 31.595 31.700 0.109 0.000 1.811 849 K N 0.337 120.791 120.400 0.090 0.000 6.995 849 K HA -0.071 4.209 4.320 -0.067 0.000 0.597 849 K C -2.591 174.022 176.600 0.022 0.000 2.558 849 K CA -0.704 55.614 56.287 0.051 0.000 2.005 849 K CB -1.299 31.222 32.500 0.034 0.000 2.517 849 K HN 0.262 nan 8.250 nan 0.000 0.266 850 P HA 0.230 nan 4.420 nan 0.000 0.276 850 P C -0.963 176.283 177.300 -0.089 0.000 1.252 850 P CA -0.236 62.840 63.100 -0.040 0.000 0.802 850 P CB 0.734 32.428 31.700 -0.010 0.000 1.035 851 K N 0.598 120.906 120.400 -0.154 0.000 2.842 851 K HA 0.094 4.374 4.320 -0.067 0.000 0.176 851 K C 1.387 177.811 176.600 -0.294 0.000 1.080 851 K CA -0.359 55.789 56.287 -0.233 0.000 0.954 851 K CB 0.138 32.441 32.500 -0.327 0.000 1.203 851 K HN 0.449 nan 8.250 nan 0.000 0.611 852 Q N 1.428 121.136 119.800 -0.152 0.000 1.850 852 Q HA -0.275 4.025 4.340 -0.067 0.000 0.285 852 Q C 0.565 176.489 176.000 -0.128 0.000 1.057 852 Q CA 1.615 57.366 55.803 -0.087 0.000 0.892 852 Q CB -1.281 27.462 28.738 0.008 0.000 1.003 852 Q HN 0.415 nan 8.270 nan 0.000 0.422 853 F N 1.758 121.689 119.950 -0.032 0.000 2.484 853 F HA 0.155 4.676 4.527 -0.009 0.000 0.387 853 F C -0.193 175.551 175.800 -0.093 0.000 0.994 853 F CA 0.487 58.457 58.000 -0.050 0.000 1.223 853 F CB 0.109 39.086 39.000 -0.039 0.000 0.917 853 F HN 0.499 nan 8.300 nan 0.000 0.572 854 S N 0.498 116.310 115.700 0.188 0.000 3.154 854 S HA -0.005 4.425 4.470 -0.067 0.000 0.492 854 S C 0.626 175.110 174.600 -0.193 0.000 0.625 854 S CA -0.338 57.834 58.200 -0.048 0.000 1.346 854 S CB -1.088 61.928 63.200 -0.307 0.000 1.504 854 S HN 1.525 nan 8.310 nan 0.000 0.441 855 S N 0.180 115.659 115.700 -0.367 0.000 2.402 855 S HA -0.019 4.411 4.470 -0.067 0.000 0.233 855 S C 0.609 175.201 174.600 -0.013 0.000 1.030 855 S CA 1.954 60.039 58.200 -0.193 0.000 1.003 855 S CB -0.900 62.186 63.200 -0.191 0.000 0.813 855 S HN 0.994 nan 8.310 nan 0.000 0.477 856 F N 0.833 120.821 119.950 0.064 0.000 2.790 856 F HA 0.784 5.292 4.527 -0.032 0.000 0.337 856 F C -0.624 175.170 175.800 -0.009 0.000 1.163 856 F CA -1.612 56.451 58.000 0.105 0.000 0.997 856 F CB 0.948 40.025 39.000 0.128 0.000 1.437 856 F HN 0.072 nan 8.300 nan 0.000 0.512 857 E N 0.709 121.088 120.200 0.299 0.000 2.191 857 E HA 0.336 4.646 4.350 -0.067 0.000 0.263 857 E C -1.165 175.509 176.600 0.124 0.000 0.881 857 E CA -1.100 55.374 56.400 0.123 0.000 0.757 857 E CB 2.374 32.113 29.700 0.064 0.000 1.147 857 E HN 0.653 nan 8.360 nan 0.000 0.414 858 K N 2.390 122.827 120.400 0.062 0.000 2.230 858 K HA 0.115 4.395 4.320 -0.067 0.000 0.253 858 K C 0.188 176.826 176.600 0.063 0.000 1.008 858 K CA 0.075 56.395 56.287 0.055 0.000 0.910 858 K CB 0.584 33.063 32.500 -0.035 0.000 0.994 858 K HN 0.737 nan 8.250 nan 0.000 0.495 859 R N 0.323 120.908 120.500 0.141 0.000 2.771 859 R HA 0.249 4.549 4.340 -0.067 0.000 0.177 859 R C -0.856 175.611 176.300 0.278 0.000 0.937 859 R CA 0.120 56.328 56.100 0.179 0.000 1.536 859 R CB 1.189 31.587 30.300 0.163 0.000 1.696 859 R HN 0.587 nan 8.270 nan 0.000 0.550 860 A N 0.867 123.874 122.820 0.312 0.000 2.540 860 A HA 0.591 4.871 4.320 -0.067 0.000 0.291 860 A C -1.736 175.974 177.584 0.211 0.000 1.083 860 A CA -0.787 51.395 52.037 0.242 0.000 0.650 860 A CB 1.276 20.379 19.000 0.171 0.000 1.292 860 A HN -0.014 nan 8.150 nan 0.000 0.435 861 K N 0.597 121.059 120.400 0.103 0.000 2.207 861 K HA 0.660 4.940 4.320 -0.067 0.000 0.255 861 K C -0.751 175.856 176.600 0.012 0.000 0.941 861 K CA -0.439 55.852 56.287 0.007 0.000 0.825 861 K CB 1.928 34.378 32.500 -0.083 0.000 1.119 861 K HN 0.673 nan 8.250 nan 0.000 0.430 862 I N -0.633 119.813 120.570 -0.207 0.000 2.460 862 I HA 0.575 4.704 4.170 -0.067 0.000 0.298 862 I C -1.045 174.828 176.117 -0.406 0.000 0.989 862 I CA -0.697 60.539 61.300 -0.107 0.000 1.173 862 I CB 0.711 38.575 38.000 -0.227 0.000 1.338 862 I HN 0.301 nan 8.210 nan 0.000 0.456 863 F N 3.682 123.520 119.950 -0.186 0.000 2.640 863 F HA 0.473 4.962 4.527 -0.065 0.000 0.324 863 F C 0.211 175.541 175.800 -0.783 0.000 1.077 863 F CA -1.251 56.513 58.000 -0.394 0.000 0.965 863 F CB 0.966 39.829 39.000 -0.228 0.000 1.351 863 F HN 0.604 nan 8.300 nan 0.000 0.487 864 C N 1.833 120.657 119.300 -0.792 0.000 2.596 864 C HA 0.415 4.835 4.460 -0.067 0.000 0.414 864 C C 1.683 176.440 174.990 -0.389 0.000 1.396 864 C CA 0.285 58.793 59.018 -0.850 0.000 1.698 864 C CB -0.783 26.809 27.740 -0.247 0.000 2.572 864 C HN 0.927 nan 8.230 nan 0.000 0.604 865 A N 6.448 129.050 122.820 -0.364 0.000 1.930 865 A HA 0.021 4.301 4.320 -0.067 0.000 0.217 865 A C 1.347 178.859 177.584 -0.119 0.000 1.175 865 A CA 0.838 52.753 52.037 -0.204 0.000 0.627 865 A CB -0.281 18.606 19.000 -0.188 0.000 0.815 865 A HN 0.886 nan 8.150 nan 0.000 0.443 866 R N 1.778 122.232 120.500 -0.077 0.000 2.494 866 R HA -0.002 4.298 4.340 -0.067 0.000 0.291 866 R C 0.189 176.465 176.300 -0.040 0.000 0.953 866 R CA 0.301 56.381 56.100 -0.032 0.000 1.098 866 R CB -0.302 30.004 30.300 0.012 0.000 0.911 866 R HN 0.811 nan 8.270 nan 0.000 0.407 867 Q N 1.630 121.407 119.800 -0.038 0.000 2.392 867 Q HA 0.052 4.352 4.340 -0.067 0.000 0.262 867 Q C 0.371 176.355 176.000 -0.027 0.000 1.003 867 Q CA 0.152 55.931 55.803 -0.041 0.000 0.888 867 Q CB 0.405 29.119 28.738 -0.039 0.000 1.260 867 Q HN 0.718 nan 8.270 nan 0.000 0.435 868 N N -0.941 117.741 118.700 -0.030 0.000 2.965 868 N HA -0.266 4.434 4.740 -0.067 0.000 0.232 868 N C -0.370 175.135 175.510 -0.008 0.000 0.913 868 N CA 1.665 54.703 53.050 -0.020 0.000 0.981 868 N CB -1.785 36.693 38.487 -0.016 0.000 1.077 868 N HN 0.740 nan 8.380 nan 0.000 0.589 869 C N -0.091 119.206 119.300 -0.004 0.000 3.070 869 C HA 0.510 4.930 4.460 -0.067 0.000 0.226 869 C C 0.378 175.399 174.990 0.050 0.000 2.355 869 C CA 1.499 60.534 59.018 0.028 0.000 1.480 869 C CB -0.440 27.325 27.740 0.042 0.000 1.232 869 C HN 1.143 nan 8.230 nan 0.000 0.761 870 S N 1.800 117.511 115.700 0.018 0.000 3.336 870 S HA -0.257 4.173 4.470 -0.067 0.000 0.362 870 S C -0.464 174.258 174.600 0.202 0.000 0.941 870 S CA 1.115 59.332 58.200 0.029 0.000 1.297 870 S CB -2.292 60.862 63.200 -0.077 0.000 0.915 870 S HN 0.966 nan 8.310 nan 0.000 0.527 871 H N 1.534 120.649 119.070 0.076 0.000 2.580 871 H HA 0.504 5.021 4.556 -0.066 0.000 0.322 871 H C 0.159 175.569 175.328 0.137 0.000 1.082 871 H CA -0.402 55.729 56.048 0.139 0.000 1.383 871 H CB 0.719 30.570 29.762 0.148 0.000 1.450 871 H HN 0.444 nan 8.280 nan 0.000 0.505 872 D N 3.130 123.342 120.400 -0.313 0.000 2.525 872 D HA -0.154 4.446 4.640 -0.067 0.000 0.235 872 D C -0.161 175.908 176.300 -0.384 0.000 1.137 872 D CA 0.453 54.113 54.000 -0.567 0.000 0.868 872 D CB 0.321 40.851 40.800 -0.451 0.000 1.180 872 D HN 0.596 nan 8.370 nan 0.000 0.465 873 W N 2.538 123.486 121.300 -0.586 0.000 3.097 873 W HA 0.349 4.968 4.660 -0.068 0.000 0.245 873 W C 1.112 177.514 176.519 -0.195 0.000 1.120 873 W CA 0.623 57.743 57.345 -0.374 0.000 1.468 873 W CB 0.175 29.566 29.460 -0.115 0.000 0.851 873 W HN 0.672 nan 8.180 nan 0.000 0.692 874 G N 0.429 109.217 108.800 -0.020 0.000 2.534 874 G HA2 0.282 4.202 3.960 -0.067 0.000 0.142 874 G HA3 0.282 4.202 3.960 -0.067 0.000 0.142 874 G C -1.341 173.536 174.900 -0.037 0.000 1.178 874 G CA -0.176 44.933 45.100 0.015 0.000 1.037 874 G HN 0.210 nan 8.290 nan 0.000 0.474 875 I N -2.631 117.948 120.570 0.015 0.000 3.006 875 I HA 0.796 4.926 4.170 -0.067 0.000 0.306 875 I C -1.356 174.785 176.117 0.041 0.000 1.250 875 I CA -1.153 60.169 61.300 0.038 0.000 0.996 875 I CB 2.406 40.457 38.000 0.085 0.000 1.261 875 I HN 0.578 nan 8.210 nan 0.000 0.442 876 H N 3.135 122.199 119.070 -0.010 0.000 2.504 876 H HA 0.738 5.256 4.556 -0.065 0.000 0.322 876 H C -0.915 174.418 175.328 0.008 0.000 1.055 876 H CA -0.304 55.742 56.048 -0.003 0.000 1.231 876 H CB 1.501 31.315 29.762 0.087 0.000 1.417 876 H HN 0.647 nan 8.280 nan 0.000 0.472 877 V N 2.183 121.910 119.914 -0.312 0.000 2.864 877 V HA 0.520 4.600 4.120 -0.067 0.000 0.314 877 V C -0.383 175.610 176.094 -0.169 0.000 1.073 877 V CA -1.241 60.951 62.300 -0.181 0.000 0.956 877 V CB 1.955 33.612 31.823 -0.276 0.000 1.023 877 V HN 0.750 nan 8.190 nan 0.000 0.435 878 K N 2.812 123.223 120.400 0.018 0.000 2.266 878 K HA 0.337 4.617 4.320 -0.067 0.000 0.274 878 K C -1.055 175.662 176.600 0.195 0.000 1.090 878 K CA -0.576 55.761 56.287 0.084 0.000 0.925 878 K CB 0.398 32.946 32.500 0.080 0.000 1.225 878 K HN 0.796 nan 8.250 nan 0.000 0.458 879 Y N 2.653 123.012 120.300 0.097 0.000 2.240 879 Y HA 0.088 4.593 4.550 -0.075 0.000 0.341 879 Y C -0.069 175.880 175.900 0.081 0.000 1.326 879 Y CA -0.766 57.463 58.100 0.214 0.000 1.569 879 Y CB 0.605 39.256 38.460 0.318 0.000 1.426 879 Y HN 0.412 nan 8.280 nan 0.000 0.587 880 K N 2.133 122.256 120.400 -0.461 0.000 2.075 880 K HA -0.143 4.137 4.320 -0.067 0.000 0.246 880 K C 0.786 176.715 176.600 -1.120 0.000 1.293 880 K CA 1.310 57.199 56.287 -0.664 0.000 1.342 880 K CB -0.787 31.310 32.500 -0.672 0.000 0.820 880 K HN 0.876 nan 8.250 nan 0.000 0.436 881 T N 0.392 114.574 114.554 -0.619 0.000 10.716 881 T HA -0.235 4.075 4.350 -0.067 0.000 0.368 881 T C 0.021 174.519 174.700 -0.337 0.000 1.780 881 T CA 1.737 63.532 62.100 -0.509 0.000 2.855 881 T CB -1.087 67.452 68.868 -0.549 0.000 2.435 881 T HN 0.503 nan 8.240 nan 0.000 0.858 882 F N 1.332 121.320 119.950 0.063 0.000 2.509 882 F HA 0.865 5.350 4.527 -0.070 0.000 0.334 882 F C 0.355 176.196 175.800 0.067 0.000 1.060 882 F CA -1.721 56.333 58.000 0.089 0.000 0.997 882 F CB 0.628 39.709 39.000 0.134 0.000 1.271 882 F HN 0.037 nan 8.300 nan 0.000 0.488 883 E N 2.053 122.426 120.200 0.288 0.000 2.199 883 E HA 0.633 4.943 4.350 -0.067 0.000 0.269 883 E C -0.832 175.712 176.600 -0.092 0.000 0.899 883 E CA -0.846 55.593 56.400 0.065 0.000 0.772 883 E CB 2.530 32.336 29.700 0.176 0.000 1.155 883 E HN 0.595 nan 8.360 nan 0.000 0.408 884 I N -0.909 119.378 120.570 -0.471 0.000 3.093 884 I HA 0.554 4.684 4.170 -0.067 0.000 0.308 884 I C -3.193 172.602 176.117 -0.536 0.000 1.303 884 I CA -2.830 58.234 61.300 -0.393 0.000 0.975 884 I CB 1.625 39.404 38.000 -0.368 0.000 1.286 884 I HN 0.233 nan 8.210 nan 0.000 0.459 885 P HA 0.442 nan 4.420 nan 0.000 0.290 885 P C -1.029 176.172 177.300 -0.165 0.000 1.275 885 P CA -0.441 62.626 63.100 -0.055 0.000 0.841 885 P CB 2.284 34.038 31.700 0.089 0.000 1.042 886 V N 4.721 124.562 119.914 -0.122 0.000 2.349 886 V HA 0.305 4.385 4.120 -0.067 0.000 0.284 886 V C 0.623 176.777 176.094 0.099 0.000 1.014 886 V CA -0.708 61.547 62.300 -0.075 0.000 0.826 886 V CB 0.944 32.689 31.823 -0.129 0.000 1.009 886 V HN 0.447 nan 8.190 nan 0.000 0.431 887 I N 2.273 122.959 120.570 0.193 0.000 2.499 887 I HA 0.668 4.798 4.170 -0.067 0.000 0.296 887 I C 0.027 176.437 176.117 0.488 0.000 0.992 887 I CA -0.652 60.862 61.300 0.358 0.000 1.297 887 I CB 1.373 39.623 38.000 0.417 0.000 1.410 887 I HN 0.667 nan 8.210 nan 0.000 0.507 888 K N 4.504 125.129 120.400 0.375 0.000 2.293 888 K HA 0.343 4.623 4.320 -0.067 0.000 0.267 888 K C 0.283 176.926 176.600 0.072 0.000 1.010 888 K CA -0.725 55.731 56.287 0.282 0.000 0.875 888 K CB 2.333 34.908 32.500 0.125 0.000 1.106 888 K HN 0.650 nan 8.250 nan 0.000 0.450 889 I N 2.948 123.349 120.570 -0.281 0.000 2.147 889 I HA -0.363 3.767 4.170 -0.067 0.000 0.245 889 I C 1.886 177.839 176.117 -0.273 0.000 1.059 889 I CA 1.883 62.833 61.300 -0.583 0.000 1.320 889 I CB -0.134 37.082 38.000 -1.306 0.000 1.021 889 I HN 0.871 nan 8.210 nan 0.000 0.415 890 E N -0.440 119.620 120.200 -0.232 0.000 2.526 890 E HA -0.114 4.196 4.350 -0.067 0.000 0.205 890 E C 1.487 177.990 176.600 -0.162 0.000 1.104 890 E CA 0.980 57.284 56.400 -0.161 0.000 0.899 890 E CB -0.787 28.849 29.700 -0.105 0.000 0.838 890 E HN 0.503 nan 8.360 nan 0.000 0.564 891 S N -0.618 114.895 115.700 -0.312 0.000 2.539 891 S HA 0.293 4.723 4.470 -0.067 0.000 0.221 891 S C -0.322 173.754 174.600 -0.873 0.000 0.987 891 S CA -0.402 57.493 58.200 -0.508 0.000 0.929 891 S CB 0.074 62.782 63.200 -0.820 0.000 0.832 891 S HN 0.129 nan 8.310 nan 0.000 0.492 892 F N -0.110 119.724 119.950 -0.193 0.000 2.706 892 F HA 0.679 5.165 4.527 -0.069 0.000 0.328 892 F C -0.424 175.235 175.800 -0.235 0.000 1.123 892 F CA -1.187 56.667 58.000 -0.242 0.000 0.978 892 F CB 1.033 39.826 39.000 -0.344 0.000 1.404 892 F HN -0.355 nan 8.300 nan 0.000 0.497 893 V N 1.767 121.680 119.914 -0.001 0.000 2.623 893 V HA 0.521 4.600 4.120 -0.067 0.000 0.304 893 V C -0.956 175.040 176.094 -0.165 0.000 1.054 893 V CA -1.013 61.212 62.300 -0.126 0.000 0.882 893 V CB 1.908 33.668 31.823 -0.104 0.000 1.002 893 V HN 0.656 nan 8.190 nan 0.000 0.424 894 V N 1.645 121.404 119.914 -0.258 0.000 2.567 894 V HA 0.718 4.798 4.120 -0.067 0.000 0.289 894 V C -0.270 175.730 176.094 -0.156 0.000 1.049 894 V CA -0.189 61.963 62.300 -0.247 0.000 0.969 894 V CB 1.571 33.163 31.823 -0.385 0.000 0.995 894 V HN 0.959 nan 8.190 nan 0.000 0.471 895 E N 2.070 122.214 120.200 -0.093 0.000 2.248 895 E HA 0.279 4.589 4.350 -0.067 0.000 0.267 895 E C -1.480 175.118 176.600 -0.004 0.000 0.877 895 E CA -0.760 55.609 56.400 -0.051 0.000 0.759 895 E CB 1.941 31.615 29.700 -0.042 0.000 1.182 895 E HN 0.923 nan 8.360 nan 0.000 0.418 896 D N 3.724 124.129 120.400 0.008 0.000 2.339 896 D HA 0.043 4.643 4.640 -0.067 0.000 0.256 896 D C 1.190 177.516 176.300 0.043 0.000 1.214 896 D CA -0.108 53.915 54.000 0.038 0.000 0.877 896 D CB 0.805 41.625 40.800 0.034 0.000 1.111 896 D HN 0.368 nan 8.370 nan 0.000 0.478 897 I N 3.855 124.464 120.570 0.065 0.000 2.248 897 I HA -0.254 3.876 4.170 -0.067 0.000 0.248 897 I C 2.157 178.305 176.117 0.052 0.000 1.107 897 I CA 1.397 62.741 61.300 0.074 0.000 1.373 897 I CB -0.696 37.361 38.000 0.095 0.000 1.055 897 I HN 0.448 nan 8.210 nan 0.000 0.418 898 A N -0.221 122.626 122.820 0.045 0.000 1.908 898 A HA -0.043 4.237 4.320 -0.067 0.000 0.217 898 A C 2.321 179.921 177.584 0.027 0.000 1.378 898 A CA 1.518 53.576 52.037 0.034 0.000 0.613 898 A CB -1.333 17.688 19.000 0.034 0.000 1.053 898 A HN 0.302 nan 8.150 nan 0.000 0.484 899 T N -0.568 114.001 114.554 0.026 0.000 2.592 899 T HA -0.006 4.304 4.350 -0.067 0.000 0.267 899 T C 1.637 176.343 174.700 0.010 0.000 1.060 899 T CA 3.219 65.330 62.100 0.018 0.000 1.167 899 T CB -0.777 68.102 68.868 0.018 0.000 0.863 899 T HN 1.765 nan 8.240 nan 0.000 0.431 900 G N -0.264 108.541 108.800 0.008 0.000 2.195 900 G HA2 -0.220 3.700 3.960 -0.067 0.000 0.224 900 G HA3 -0.220 3.700 3.960 -0.067 0.000 0.224 900 G C 0.366 175.257 174.900 -0.015 0.000 0.990 900 G CA 0.163 45.263 45.100 -0.000 0.000 0.639 900 G HN 0.797 nan 8.290 nan 0.000 0.514 901 V N 1.393 121.297 119.914 -0.016 0.000 2.763 901 V HA 0.508 4.588 4.120 -0.067 0.000 0.306 901 V C 0.265 176.326 176.094 -0.056 0.000 1.059 901 V CA 0.492 62.772 62.300 -0.033 0.000 1.138 901 V CB 1.216 33.023 31.823 -0.027 0.000 0.940 901 V HN 0.432 nan 8.190 nan 0.000 0.489 902 Q N 4.528 124.279 119.800 -0.082 0.000 2.330 902 Q HA 0.493 4.793 4.340 -0.067 0.000 0.269 902 Q C -0.445 175.447 176.000 -0.179 0.000 1.022 902 Q CA -0.472 55.259 55.803 -0.120 0.000 0.796 902 Q CB 2.044 30.719 28.738 -0.105 0.000 1.271 902 Q HN 0.916 nan 8.270 nan 0.000 0.450 903 T N 0.290 114.684 114.554 -0.268 0.000 2.940 903 T HA 0.712 5.022 4.350 -0.067 0.000 0.288 903 T C -0.635 173.745 174.700 -0.532 0.000 1.033 903 T CA -0.746 61.097 62.100 -0.427 0.000 1.033 903 T CB 0.722 69.238 68.868 -0.587 0.000 1.079 903 T HN 0.473 nan 8.240 nan 0.000 0.496 904 L N 3.278 124.161 121.223 -0.566 0.000 2.377 904 L HA 0.450 4.750 4.340 -0.067 0.000 0.270 904 L C -1.162 175.408 176.870 -0.500 0.000 0.991 904 L CA -1.042 53.527 54.840 -0.452 0.000 0.851 904 L CB 0.866 42.768 42.059 -0.262 0.000 1.218 904 L HN 0.696 nan 8.230 nan 0.000 0.420 905 Y N 0.626 120.764 120.300 -0.270 0.000 2.354 905 Y HA 0.237 4.747 4.550 -0.066 0.000 0.322 905 Y C 1.319 177.085 175.900 -0.224 0.000 1.253 905 Y CA -0.328 57.626 58.100 -0.242 0.000 1.272 905 Y CB 1.800 40.073 38.460 -0.313 0.000 1.255 905 Y HN 0.591 nan 8.280 nan 0.000 0.500 906 S N -0.367 115.334 115.700 0.002 0.000 2.603 906 S HA 0.384 4.814 4.470 -0.067 0.000 0.232 906 S C -0.287 174.283 174.600 -0.050 0.000 1.016 906 S CA -0.341 57.831 58.200 -0.047 0.000 0.976 906 S CB 0.013 63.197 63.200 -0.028 0.000 0.921 906 S HN 0.626 nan 8.310 nan 0.000 0.516 907 K N -0.087 120.287 120.400 -0.042 0.000 2.550 907 K HA 0.248 4.528 4.320 -0.067 0.000 0.252 907 K C -0.979 175.590 176.600 -0.052 0.000 0.943 907 K CA -0.666 55.606 56.287 -0.026 0.000 0.806 907 K CB 0.990 33.512 32.500 0.037 0.000 1.289 907 K HN 0.129 nan 8.250 nan 0.000 0.435 908 W N 2.929 124.174 121.300 -0.091 0.000 2.325 908 W HA -0.240 4.380 4.660 -0.067 0.000 0.299 908 W C 2.077 178.507 176.519 -0.150 0.000 1.215 908 W CA 1.597 58.828 57.345 -0.189 0.000 1.244 908 W CB -0.009 29.198 29.460 -0.422 0.000 1.140 908 W HN 0.663 nan 8.180 nan 0.000 0.523 909 K N -0.000 120.493 120.400 0.154 0.000 2.293 909 K HA -0.227 4.053 4.320 -0.067 0.000 0.204 909 K C 0.958 177.563 176.600 0.009 0.000 1.045 909 K CA 2.156 58.499 56.287 0.093 0.000 0.933 909 K CB -0.495 32.061 32.500 0.093 0.000 0.736 909 K HN 0.161 nan 8.250 nan 0.000 0.463 910 D N -0.336 120.015 120.400 -0.081 0.000 2.366 910 D HA -0.014 4.586 4.640 -0.067 0.000 0.205 910 D C -0.272 175.637 176.300 -0.651 0.000 1.022 910 D CA 0.127 54.008 54.000 -0.197 0.000 0.868 910 D CB 0.084 40.911 40.800 0.044 0.000 0.953 910 D HN 0.156 nan 8.370 nan 0.000 0.514 911 F N 2.792 122.169 119.950 -0.955 0.000 2.404 911 F HA 0.256 4.742 4.527 -0.068 0.000 0.358 911 F C -0.490 175.038 175.800 -0.454 0.000 1.120 911 F CA -1.175 56.123 58.000 -1.169 0.000 1.144 911 F CB -0.060 38.192 39.000 -1.247 0.000 1.133 911 F HN -0.179 nan 8.300 nan 0.000 0.495 912 H N 7.268 126.393 119.070 0.091 0.000 2.459 912 H HA 0.609 5.125 4.556 -0.068 0.000 0.332 912 H C -0.702 174.629 175.328 0.004 0.000 1.094 912 H CA -0.335 55.675 56.048 -0.064 0.000 1.224 912 H CB 1.144 30.911 29.762 0.009 0.000 1.449 912 H HN 0.545 nan 8.280 nan 0.000 0.484 913 F N -2.057 117.782 119.950 -0.184 0.000 3.194 913 F HA 0.269 4.756 4.527 -0.067 0.000 0.327 913 F C -1.022 174.711 175.800 -0.112 0.000 1.141 913 F CA -1.439 56.464 58.000 -0.162 0.000 0.862 913 F CB 0.832 39.648 39.000 -0.306 0.000 1.447 913 F HN 0.163 nan 8.300 nan 0.000 0.479 914 E N 1.839 122.072 120.200 0.056 0.000 2.037 914 E HA 0.031 4.341 4.350 -0.067 0.000 0.253 914 E C -0.698 175.768 176.600 -0.223 0.000 1.265 914 E CA 0.309 56.677 56.400 -0.055 0.000 0.972 914 E CB 0.140 29.879 29.700 0.065 0.000 1.054 914 E HN 0.450 nan 8.360 nan 0.000 0.432 915 K N 3.468 123.607 120.400 -0.434 0.000 2.187 915 K HA 0.209 4.489 4.320 -0.067 0.000 0.242 915 K C 0.188 176.644 176.600 -0.240 0.000 1.179 915 K CA -0.173 55.849 56.287 -0.442 0.000 1.097 915 K CB -0.118 32.088 32.500 -0.489 0.000 1.634 915 K HN 0.321 nan 8.250 nan 0.000 0.335 916 I N 5.004 125.487 120.570 -0.144 0.000 2.421 916 I HA 0.056 4.186 4.170 -0.067 0.000 0.291 916 I C -1.682 174.372 176.117 -0.106 0.000 1.089 916 I CA -1.990 59.252 61.300 -0.095 0.000 1.354 916 I CB -0.044 37.933 38.000 -0.038 0.000 1.413 916 I HN 0.207 nan 8.210 nan 0.000 0.513 917 P HA -0.088 nan 4.420 nan 0.000 0.268 917 P C -0.535 176.766 177.300 0.002 0.000 1.208 917 P CA -0.109 62.942 63.100 -0.081 0.000 0.777 917 P CB 0.582 32.240 31.700 -0.070 0.000 0.875 918 F N 2.374 122.240 119.950 -0.140 0.000 2.495 918 F HA 0.211 4.696 4.527 -0.069 0.000 0.365 918 F C 0.199 175.965 175.800 -0.057 0.000 1.090 918 F CA -0.122 57.809 58.000 -0.114 0.000 1.235 918 F CB 0.050 38.961 39.000 -0.148 0.000 1.119 918 F HN 0.207 nan 8.300 nan 0.000 0.562 919 D N 7.873 127.777 120.400 -0.826 0.000 2.481 919 D HA 0.359 4.959 4.640 -0.067 0.000 0.246 919 D C -2.318 173.358 176.300 -1.040 0.000 1.109 919 D CA -2.257 51.322 54.000 -0.702 0.000 0.845 919 D CB 1.824 42.422 40.800 -0.336 0.000 1.160 919 D HN 0.265 nan 8.370 nan 0.000 0.534 920 P HA 0.100 nan 4.420 nan 0.000 0.269 920 P C 0.168 177.303 177.300 -0.274 0.000 1.461 920 P CA 0.140 62.887 63.100 -0.588 0.000 0.809 920 P CB 0.363 31.918 31.700 -0.241 0.000 1.503 921 A N 0.008 122.671 122.820 -0.262 0.000 2.192 921 A HA 0.109 4.389 4.320 -0.067 0.000 0.208 921 A C 0.905 178.423 177.584 -0.111 0.000 1.220 921 A CA -0.045 51.912 52.037 -0.134 0.000 0.900 921 A CB -0.022 18.913 19.000 -0.108 0.000 0.937 921 A HN 0.295 nan 8.150 nan 0.000 0.487 922 E N 0.362 120.470 120.200 -0.153 0.000 2.156 922 E HA 0.562 4.872 4.350 -0.067 0.000 0.279 922 E C -0.515 176.060 176.600 -0.043 0.000 0.965 922 E CA -1.002 55.348 56.400 -0.083 0.000 0.789 922 E CB 0.780 30.433 29.700 -0.078 0.000 1.098 922 E HN 0.071 nan 8.360 nan 0.000 0.397 923 M N 0.000 119.601 119.600 0.001 0.000 2.572 923 M HA 0.000 4.440 4.480 -0.067 0.000 0.227 923 M CA 0.000 55.324 55.300 0.039 0.000 0.988 923 M CB 0.000 32.637 32.600 0.062 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411