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_D 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 0.000 176.656 176.600 0.094 0.000 0.988 803 K CA 0.000 56.348 56.287 0.102 0.000 0.838 803 K CB 0.000 32.561 32.500 0.102 0.000 1.064 804 E N 1.800 122.063 120.200 0.107 0.000 2.221 804 E HA 0.270 4.620 4.350 0.000 0.000 0.268 804 E C -0.954 175.714 176.600 0.114 0.000 0.933 804 E CA -0.866 55.588 56.400 0.090 0.000 0.809 804 E CB 1.185 30.929 29.700 0.073 0.000 1.190 804 E HN 0.134 nan 8.360 nan 0.000 0.406 805 N N 2.348 121.108 118.700 0.099 0.000 2.417 805 N HA -0.058 4.682 4.740 0.000 0.000 0.272 805 N C -0.928 174.665 175.510 0.138 0.000 1.304 805 N CA 0.295 53.416 53.050 0.119 0.000 0.906 805 N CB 0.281 38.826 38.487 0.097 0.000 1.135 805 N HN 0.293 nan 8.380 nan 0.000 0.483 806 K N 2.740 123.217 120.400 0.129 0.000 2.106 806 K HA 0.370 4.690 4.320 0.000 0.000 0.246 806 K C -0.212 176.401 176.600 0.021 0.000 0.987 806 K CA -0.807 55.533 56.287 0.088 0.000 0.904 806 K CB 1.384 33.951 32.500 0.112 0.000 1.071 806 K HN 0.413 nan 8.250 nan 0.000 0.453 807 K N 1.354 121.708 120.400 -0.078 0.000 2.130 807 K HA 0.416 4.736 4.320 0.000 0.000 0.268 807 K C -0.522 175.934 176.600 -0.241 0.000 0.983 807 K CA -0.538 55.587 56.287 -0.270 0.000 0.893 807 K CB 0.980 33.311 32.500 -0.282 0.000 1.066 807 K HN 0.313 nan 8.250 nan 0.000 0.450 808 L N 4.687 125.707 121.223 -0.339 0.000 2.322 808 L HA 0.535 4.875 4.340 0.000 0.000 0.281 808 L C -0.640 176.063 176.870 -0.280 0.000 1.014 808 L CA -0.879 53.761 54.840 -0.334 0.000 0.815 808 L CB 0.944 42.658 42.059 -0.575 0.000 1.247 808 L HN 0.400 nan 8.230 nan 0.000 0.421 809 L N 1.655 122.820 121.223 -0.097 0.000 2.354 809 L HA 0.429 4.769 4.340 0.000 0.000 0.264 809 L C -0.125 176.872 176.870 0.211 0.000 1.008 809 L CA -0.769 54.084 54.840 0.022 0.000 0.819 809 L CB 2.353 44.410 42.059 -0.004 0.000 1.339 809 L HN 0.608 nan 8.230 nan 0.000 0.420 810 C N 1.852 121.303 119.300 0.252 0.000 2.693 810 C HA 0.025 4.485 4.460 0.000 0.000 0.393 810 C C 2.047 177.072 174.990 0.058 0.000 1.348 810 C CA -0.198 58.975 59.018 0.259 0.000 1.508 810 C CB -0.935 27.105 27.740 0.500 0.000 2.295 810 C HN 0.924 nan 8.230 nan 0.000 0.605 811 R N 3.476 123.937 120.500 -0.065 0.000 2.226 811 R HA -0.189 4.151 4.340 0.000 0.000 0.246 811 R C 2.159 178.334 176.300 -0.209 0.000 1.161 811 R CA 2.281 58.307 56.100 -0.123 0.000 0.997 811 R CB -0.182 30.045 30.300 -0.122 0.000 0.870 811 R HN 0.887 nan 8.270 nan 0.000 0.465 812 K N -0.656 119.537 120.400 -0.345 0.000 2.020 812 K HA -0.085 4.235 4.320 0.000 0.000 0.206 812 K C 1.935 178.469 176.600 -0.109 0.000 1.038 812 K CA 1.341 57.432 56.287 -0.327 0.000 0.947 812 K CB -0.087 32.108 32.500 -0.509 0.000 0.744 812 K HN 0.447 nan 8.250 nan 0.000 0.442 813 C N 0.414 119.703 119.300 -0.019 0.000 2.673 813 C HA 0.381 4.841 4.460 0.000 0.000 0.264 813 C C 0.486 175.500 174.990 0.041 0.000 1.304 813 C CA -0.395 58.641 59.018 0.030 0.000 1.727 813 C CB 0.060 27.846 27.740 0.077 0.000 1.932 813 C HN 0.506 nan 8.230 nan 0.000 0.563 814 K N -0.123 120.304 120.400 0.046 0.000 3.500 814 K HA -0.166 4.154 4.320 0.000 0.000 0.313 814 K C 0.418 177.056 176.600 0.065 0.000 1.338 814 K CA 1.162 57.471 56.287 0.038 0.000 0.963 814 K CB -2.458 30.047 32.500 0.009 0.000 1.267 814 K HN 0.931 nan 8.250 nan 0.000 0.448 815 A N 1.350 124.241 122.820 0.118 0.000 2.425 815 A HA 0.359 4.679 4.320 0.000 0.000 0.249 815 A C 0.553 178.221 177.584 0.140 0.000 1.084 815 A CA -0.394 51.724 52.037 0.134 0.000 0.781 815 A CB 0.332 19.441 19.000 0.181 0.000 1.019 815 A HN 0.286 nan 8.150 nan 0.000 0.490 816 L N 2.567 123.842 121.223 0.087 0.000 2.559 816 L HA 0.311 4.651 4.340 0.000 0.000 0.274 816 L C 0.964 177.899 176.870 0.108 0.000 1.205 816 L CA 1.309 56.162 54.840 0.021 0.000 0.907 816 L CB 0.116 42.163 42.059 -0.021 0.000 1.153 816 L HN 0.809 nan 8.230 nan 0.000 0.490 817 A N 4.939 127.764 122.820 0.008 0.000 1.963 817 A HA 0.428 4.748 4.320 0.000 0.000 0.211 817 A C 0.760 178.354 177.584 0.017 0.000 1.380 817 A CA 0.763 52.854 52.037 0.090 0.000 0.690 817 A CB -0.312 18.510 19.000 -0.296 0.000 1.060 817 A HN 1.072 nan 8.150 nan 0.000 0.498 818 C N -4.497 114.630 119.300 -0.288 0.000 3.284 818 C HA 0.784 5.244 4.460 0.000 0.000 0.348 818 C C -1.598 173.180 174.990 -0.352 0.000 1.448 818 C CA -1.494 57.383 59.018 -0.234 0.000 1.223 818 C CB -0.163 27.314 27.740 -0.439 0.000 1.588 818 C HN 0.459 nan 8.230 nan 0.000 0.451 819 Y N 0.264 120.459 120.300 -0.174 0.000 2.528 819 Y HA 0.550 5.100 4.550 -0.000 0.000 0.335 819 Y C 1.930 177.724 175.900 -0.177 0.000 1.093 819 Y CA 0.046 58.063 58.100 -0.139 0.000 1.134 819 Y CB 1.412 39.830 38.460 -0.069 0.000 1.253 819 Y HN 0.872 nan 8.280 nan 0.000 0.478 820 T N -2.693 111.855 114.554 -0.009 0.000 2.977 820 T HA -0.126 4.224 4.350 0.000 0.000 0.271 820 T C 1.801 176.519 174.700 0.030 0.000 1.105 820 T CA 1.027 63.057 62.100 -0.116 0.000 1.116 820 T CB -0.366 68.400 68.868 -0.171 0.000 0.878 820 T HN 0.688 nan 8.240 nan 0.000 0.509 821 A N 2.441 125.298 122.820 0.063 0.000 1.969 821 A HA -0.050 4.270 4.320 0.000 0.000 0.218 821 A C 1.920 179.514 177.584 0.016 0.000 1.169 821 A CA 1.254 53.315 52.037 0.041 0.000 0.635 821 A CB -0.350 18.653 19.000 0.005 0.000 0.810 821 A HN 0.513 nan 8.150 nan 0.000 0.445 822 D N -0.360 120.042 120.400 0.003 0.000 2.328 822 D HA 0.158 4.798 4.640 0.000 0.000 0.221 822 D C -0.011 176.264 176.300 -0.042 0.000 1.072 822 D CA 0.145 54.135 54.000 -0.016 0.000 0.850 822 D CB 0.187 40.980 40.800 -0.010 0.000 0.922 822 D HN 0.164 nan 8.370 nan 0.000 0.516 823 V N 1.907 121.805 119.914 -0.027 0.000 2.546 823 V HA 0.261 4.381 4.120 0.000 0.000 0.284 823 V C 0.490 176.604 176.094 0.032 0.000 1.050 823 V CA -0.348 61.941 62.300 -0.018 0.000 0.981 823 V CB 1.581 33.416 31.823 0.019 0.000 0.990 823 V HN -0.043 nan 8.190 nan 0.000 0.474 824 R N 2.721 123.217 120.500 -0.008 0.000 2.807 824 R HA 0.647 4.987 4.340 0.000 0.000 0.276 824 R C -1.410 174.763 176.300 -0.212 0.000 0.979 824 R CA -0.806 55.281 56.100 -0.022 0.000 0.928 824 R CB 2.177 32.568 30.300 0.152 0.000 1.191 824 R HN 0.440 nan 8.270 nan 0.000 0.471 825 V N 3.224 122.963 119.914 -0.293 0.000 2.313 825 V HA 0.445 4.565 4.120 0.000 0.000 0.278 825 V C 0.616 176.476 176.094 -0.390 0.000 1.017 825 V CA -0.686 61.256 62.300 -0.597 0.000 0.823 825 V CB 0.946 32.371 31.823 -0.663 0.000 1.010 825 V HN 0.537 nan 8.190 nan 0.000 0.443 826 I N 4.385 124.669 120.570 -0.477 0.000 2.396 826 I HA 0.283 4.453 4.170 0.000 0.000 0.289 826 I C 0.528 176.485 176.117 -0.267 0.000 1.056 826 I CA -0.029 60.991 61.300 -0.466 0.000 1.365 826 I CB 0.522 37.983 38.000 -0.898 0.000 1.407 826 I HN 0.649 nan 8.210 nan 0.000 0.509 827 E N 6.139 126.255 120.200 -0.140 0.000 2.246 827 E HA -0.238 4.112 4.350 0.000 0.000 0.211 827 E C 0.476 177.029 176.600 -0.078 0.000 1.278 827 E CA 0.773 57.165 56.400 -0.013 0.000 0.694 827 E CB -1.289 28.490 29.700 0.132 0.000 1.166 827 E HN 0.831 nan 8.360 nan 0.000 0.370 828 E N -2.876 117.232 120.200 -0.153 0.000 3.343 828 E HA -0.367 3.983 4.350 0.000 0.000 0.281 828 E C 0.708 177.147 176.600 -0.268 0.000 0.914 828 E CA 1.583 57.870 56.400 -0.188 0.000 0.884 828 E CB -1.678 27.963 29.700 -0.098 0.000 1.445 828 E HN 0.777 nan 8.360 nan 0.000 0.468 829 C N -3.046 116.021 119.300 -0.388 0.000 3.905 829 C HA 0.336 4.796 4.460 0.000 0.000 0.330 829 C C -0.175 174.382 174.990 -0.722 0.000 2.776 829 C CA -0.802 57.940 59.018 -0.460 0.000 1.565 829 C CB -0.862 26.706 27.740 -0.287 0.000 3.175 829 C HN 0.246 nan 8.230 nan 0.000 0.359 830 H N 0.210 118.991 119.070 -0.481 0.000 2.708 830 H HA 0.584 5.140 4.556 0.000 0.000 0.320 830 H C -1.135 173.769 175.328 -0.708 0.000 0.991 830 H CA -0.058 55.737 56.048 -0.421 0.000 1.243 830 H CB 0.670 30.226 29.762 -0.343 0.000 1.446 830 H HN 0.362 nan 8.280 nan 0.000 0.502 831 Y N 1.497 121.480 120.300 -0.528 0.000 2.308 831 Y HA 0.430 4.980 4.550 -0.000 0.000 0.329 831 Y C 0.859 176.500 175.900 -0.431 0.000 1.111 831 Y CA -0.155 57.568 58.100 -0.628 0.000 1.179 831 Y CB 1.836 39.555 38.460 -1.236 0.000 1.201 831 Y HN 0.490 nan 8.280 nan 0.000 0.483 832 T N 2.372 116.764 114.554 -0.269 0.000 2.909 832 T HA 0.644 4.994 4.350 0.000 0.000 0.299 832 T C -1.651 172.959 174.700 -0.149 0.000 1.073 832 T CA -0.666 61.305 62.100 -0.216 0.000 0.999 832 T CB 0.814 69.496 68.868 -0.310 0.000 1.098 832 T HN 0.326 nan 8.240 nan 0.000 0.477 833 V N 5.617 125.448 119.914 -0.138 0.000 2.398 833 V HA 0.498 4.618 4.120 0.000 0.000 0.286 833 V C 0.290 176.425 176.094 0.069 0.000 1.026 833 V CA -0.817 61.368 62.300 -0.192 0.000 0.868 833 V CB 1.114 32.442 31.823 -0.825 0.000 0.982 833 V HN 0.761 nan 8.190 nan 0.000 0.443 834 L N 3.686 124.945 121.223 0.062 0.000 2.456 834 L HA 0.828 5.168 4.340 0.000 0.000 0.257 834 L C 0.902 177.866 176.870 0.157 0.000 1.162 834 L CA 0.141 55.053 54.840 0.120 0.000 0.808 834 L CB 0.944 43.040 42.059 0.061 0.000 1.136 834 L HN 0.952 nan 8.230 nan 0.000 0.466 835 G N 0.872 109.765 108.800 0.155 0.000 2.719 835 G HA2 -0.162 3.798 3.960 0.000 0.000 0.686 835 G HA3 -0.162 3.798 3.960 0.000 0.000 0.686 835 G C -0.152 174.873 174.900 0.209 0.000 1.201 835 G CA -0.437 44.757 45.100 0.157 0.000 0.768 835 G HN 0.727 nan 8.290 nan 0.000 0.629 836 D N 0.705 121.198 120.400 0.155 0.000 2.277 836 D HA 0.064 4.704 4.640 0.000 0.000 0.208 836 D C 2.626 179.017 176.300 0.152 0.000 0.962 836 D CA 1.403 55.486 54.000 0.139 0.000 0.865 836 D CB -0.194 40.658 40.800 0.087 0.000 0.939 836 D HN 0.846 nan 8.370 nan 0.000 0.510 837 A N 1.378 124.304 122.820 0.178 0.000 1.859 837 A HA -0.246 4.074 4.320 0.000 0.000 0.217 837 A C 2.061 179.816 177.584 0.284 0.000 1.198 837 A CA 1.278 53.433 52.037 0.197 0.000 0.629 837 A CB -1.132 17.990 19.000 0.203 0.000 0.830 837 A HN 0.227 nan 8.150 nan 0.000 0.446 838 F N 0.733 120.806 119.950 0.205 0.000 2.095 838 F HA -0.159 4.368 4.527 0.000 0.000 0.298 838 F C 2.029 178.076 175.800 0.412 0.000 1.104 838 F CA 2.206 60.395 58.000 0.315 0.000 1.232 838 F CB -0.512 38.655 39.000 0.278 0.000 0.987 838 F HN 0.111 nan 8.300 nan 0.000 0.475 839 K N 0.597 121.138 120.400 0.236 0.000 2.144 839 K HA -0.246 4.074 4.320 0.000 0.000 0.209 839 K C 2.020 178.381 176.600 -0.398 0.000 1.047 839 K CA 1.838 58.091 56.287 -0.056 0.000 0.927 839 K CB -0.460 32.064 32.500 0.040 0.000 0.716 839 K HN 0.447 nan 8.250 nan 0.000 0.454 840 E N -1.216 118.900 120.200 -0.140 0.000 2.489 840 E HA -0.040 4.310 4.350 0.000 0.000 0.193 840 E C 0.730 177.267 176.600 -0.104 0.000 1.057 840 E CA 0.111 56.427 56.400 -0.141 0.000 0.866 840 E CB 0.167 29.851 29.700 -0.027 0.000 0.916 840 E HN 0.300 nan 8.360 nan 0.000 0.500 841 C N 0.319 119.595 119.300 -0.040 0.000 2.590 841 C HA 0.141 4.601 4.460 0.000 0.000 0.272 841 C C 0.889 175.871 174.990 -0.013 0.000 1.338 841 C CA -0.366 58.726 59.018 0.124 0.000 1.746 841 C CB -0.816 27.201 27.740 0.463 0.000 2.020 841 C HN 0.382 nan 8.230 nan 0.000 0.531 842 F N 0.533 120.287 119.950 -0.328 0.000 2.732 842 F HA 0.850 5.377 4.527 0.000 0.000 0.394 842 F C -0.506 175.149 175.800 -0.242 0.000 1.194 842 F CA -1.435 56.289 58.000 -0.459 0.000 1.127 842 F CB 0.305 38.979 39.000 -0.543 0.000 1.470 842 F HN -0.134 nan 8.300 nan 0.000 0.505 843 V N -1.444 118.499 119.914 0.047 0.000 3.000 843 V HA 0.750 4.870 4.120 0.000 0.000 0.300 843 V C -0.943 175.314 176.094 0.272 0.000 1.251 843 V CA -0.599 61.717 62.300 0.028 0.000 0.972 843 V CB 0.751 32.565 31.823 -0.014 0.000 1.065 843 V HN 1.276 nan 8.190 nan 0.000 0.431 844 S N 3.100 118.931 115.700 0.219 0.000 2.621 844 S HA 0.903 5.373 4.470 0.000 0.000 0.302 844 S C -0.540 174.143 174.600 0.139 0.000 1.093 844 S CA -0.995 57.359 58.200 0.256 0.000 1.017 844 S CB 2.247 65.622 63.200 0.291 0.000 1.077 844 S HN 0.884 nan 8.310 nan 0.000 0.517 845 R N 1.751 122.303 120.500 0.087 0.000 2.713 845 R HA 0.363 4.703 4.340 0.000 0.000 0.282 845 R C -3.173 173.038 176.300 -0.149 0.000 1.472 845 R CA -1.800 54.283 56.100 -0.028 0.000 1.060 845 R CB 1.449 31.716 30.300 -0.055 0.000 1.237 845 R HN 0.574 nan 8.270 nan 0.000 0.484 846 P HA -0.069 nan 4.420 nan 0.000 0.259 846 P C -0.476 176.924 177.300 0.168 0.000 1.163 846 P CA 0.762 63.889 63.100 0.045 0.000 0.760 846 P CB 0.502 32.242 31.700 0.066 0.000 0.762 847 H N 2.736 121.878 119.070 0.119 0.000 2.754 847 H HA 0.415 4.971 4.556 0.000 0.000 0.352 847 H C -1.504 173.879 175.328 0.092 0.000 1.213 847 H CA -2.319 53.794 56.048 0.108 0.000 1.244 847 H CB 0.982 30.826 29.762 0.136 0.000 1.843 847 H HN 0.390 nan 8.280 nan 0.000 0.587 848 P HA -0.075 nan 4.420 nan 0.000 0.269 848 P C -0.180 177.192 177.300 0.120 0.000 1.205 848 P CA 0.163 63.333 63.100 0.116 0.000 0.780 848 P CB 1.267 33.008 31.700 0.068 0.000 0.858 849 K N -0.525 119.922 120.400 0.078 0.000 1.721 849 K HA -0.239 4.081 4.320 0.000 0.000 0.121 849 K C -1.157 175.493 176.600 0.084 0.000 1.152 849 K CA 1.709 58.030 56.287 0.057 0.000 0.360 849 K CB -2.694 29.831 32.500 0.042 0.000 0.626 849 K HN 0.479 nan 8.250 nan 0.000 0.878 850 P HA 0.074 nan 4.420 nan 0.000 0.209 850 P C -0.141 177.062 177.300 -0.163 0.000 1.158 850 P CA 0.993 64.147 63.100 0.090 0.000 0.899 850 P CB 0.542 32.450 31.700 0.347 0.000 0.756 851 K N -2.496 117.676 120.400 -0.380 0.000 2.770 851 K HA 0.123 4.443 4.320 0.000 0.000 0.289 851 K C -0.325 175.945 176.600 -0.549 0.000 1.051 851 K CA -0.430 55.468 56.287 -0.649 0.000 0.814 851 K CB 0.189 31.994 32.500 -1.159 0.000 1.512 851 K HN -0.350 nan 8.250 nan 0.000 0.368 852 Q N 0.687 120.221 119.800 -0.444 0.000 2.319 852 Q HA 0.168 4.508 4.340 0.000 0.000 0.202 852 Q C -0.560 175.331 176.000 -0.182 0.000 0.896 852 Q CA 0.126 55.806 55.803 -0.206 0.000 0.942 852 Q CB -0.109 28.553 28.738 -0.127 0.000 1.083 852 Q HN 0.571 nan 8.270 nan 0.000 0.510 853 F N 1.352 121.205 119.950 -0.163 0.000 2.806 853 F HA -0.404 4.123 4.527 0.000 0.000 0.214 853 F C 1.435 177.081 175.800 -0.257 0.000 1.045 853 F CA 1.026 58.885 58.000 -0.235 0.000 0.810 853 F CB -2.410 36.352 39.000 -0.397 0.000 0.651 853 F HN 0.251 nan 8.300 nan 0.000 0.832 854 S N -3.098 112.569 115.700 -0.054 0.000 3.140 854 S HA -0.467 4.003 4.470 0.000 0.000 0.283 854 S C 1.624 176.198 174.600 -0.043 0.000 1.462 854 S CA 1.765 59.943 58.200 -0.037 0.000 3.164 854 S CB -1.581 61.617 63.200 -0.003 0.000 1.477 854 S HN 0.875 nan 8.310 nan 0.000 0.493 855 S N 2.404 118.047 115.700 -0.095 0.000 2.269 855 S HA 0.505 4.975 4.470 0.000 0.000 0.167 855 S C 1.065 175.665 174.600 0.000 0.000 1.319 855 S CA 0.437 58.622 58.200 -0.026 0.000 2.086 855 S CB -0.925 62.266 63.200 -0.015 0.000 0.582 855 S HN 0.990 nan 8.310 nan 0.000 0.360 856 F N 1.284 121.301 119.950 0.113 0.000 2.188 856 F HA 0.589 5.116 4.527 -0.000 0.000 0.279 856 F C 0.390 176.276 175.800 0.144 0.000 1.210 856 F CA -0.671 57.408 58.000 0.131 0.000 1.200 856 F CB -0.162 38.911 39.000 0.121 0.000 1.552 856 F HN 0.411 nan 8.300 nan 0.000 0.507 857 E N 0.574 121.033 120.200 0.432 0.000 2.255 857 E HA 0.138 4.488 4.350 0.000 0.000 0.256 857 E C -1.188 175.664 176.600 0.420 0.000 0.887 857 E CA -0.767 55.821 56.400 0.313 0.000 0.782 857 E CB 1.138 30.942 29.700 0.173 0.000 1.214 857 E HN 0.664 nan 8.360 nan 0.000 0.417 858 K N 5.740 126.449 120.400 0.515 0.000 1.985 858 K HA 0.024 4.344 4.320 0.000 0.000 0.234 858 K C 0.793 177.568 176.600 0.292 0.000 1.140 858 K CA 0.055 56.606 56.287 0.440 0.000 1.141 858 K CB 0.097 32.909 32.500 0.519 0.000 1.165 858 K HN 0.554 nan 8.250 nan 0.000 0.301 859 R N 1.329 121.964 120.500 0.225 0.000 2.147 859 R HA -0.142 4.198 4.340 0.000 0.000 0.225 859 R C 0.798 177.185 176.300 0.145 0.000 1.120 859 R CA 1.800 57.993 56.100 0.154 0.000 0.891 859 R CB -0.196 30.165 30.300 0.101 0.000 0.822 859 R HN 0.588 nan 8.270 nan 0.000 0.433 860 A N 0.038 122.939 122.820 0.135 0.000 2.548 860 A HA 0.561 4.881 4.320 0.000 0.000 0.262 860 A C -1.091 176.525 177.584 0.052 0.000 1.271 860 A CA -0.633 51.446 52.037 0.070 0.000 0.839 860 A CB 1.241 20.261 19.000 0.032 0.000 1.381 860 A HN 0.114 nan 8.150 nan 0.000 0.468 861 K N 0.164 120.529 120.400 -0.058 0.000 2.208 861 K HA 0.633 4.953 4.320 0.000 0.000 0.247 861 K C -0.912 175.596 176.600 -0.154 0.000 0.953 861 K CA -0.382 55.825 56.287 -0.133 0.000 0.837 861 K CB 1.848 34.246 32.500 -0.171 0.000 1.131 861 K HN 0.646 nan 8.250 nan 0.000 0.431 862 I N -1.226 119.127 120.570 -0.361 0.000 2.562 862 I HA 0.609 4.779 4.170 0.000 0.000 0.301 862 I C -1.027 174.693 176.117 -0.661 0.000 1.003 862 I CA -0.835 60.329 61.300 -0.227 0.000 1.127 862 I CB 0.912 38.776 38.000 -0.228 0.000 1.304 862 I HN 0.320 nan 8.210 nan 0.000 0.446 863 F N 2.903 122.742 119.950 -0.185 0.000 2.599 863 F HA 0.404 4.931 4.527 0.000 0.000 0.311 863 F C 0.023 175.415 175.800 -0.680 0.000 1.076 863 F CA -1.011 56.761 58.000 -0.380 0.000 0.937 863 F CB 1.337 40.226 39.000 -0.185 0.000 1.282 863 F HN 0.600 nan 8.300 nan 0.000 0.460 864 C N 2.551 121.411 119.300 -0.733 0.000 2.648 864 C HA 0.430 4.890 4.460 0.000 0.000 0.406 864 C C 1.654 176.506 174.990 -0.230 0.000 1.406 864 C CA 0.257 58.853 59.018 -0.704 0.000 1.610 864 C CB -1.170 26.485 27.740 -0.141 0.000 2.451 864 C HN 0.945 nan 8.230 nan 0.000 0.608 865 A N 5.650 128.349 122.820 -0.202 0.000 1.933 865 A HA -0.017 4.303 4.320 0.000 0.000 0.218 865 A C 1.437 179.005 177.584 -0.027 0.000 1.175 865 A CA 0.778 52.760 52.037 -0.091 0.000 0.628 865 A CB -0.367 18.577 19.000 -0.093 0.000 0.814 865 A HN 0.897 nan 8.150 nan 0.000 0.444 866 R N 0.661 121.172 120.500 0.020 0.000 2.547 866 R HA -0.055 4.285 4.340 0.000 0.000 0.269 866 R C 0.457 176.774 176.300 0.029 0.000 0.968 866 R CA 0.433 56.562 56.100 0.049 0.000 1.101 866 R CB -0.192 30.167 30.300 0.098 0.000 0.898 866 R HN 0.623 nan 8.270 nan 0.000 0.416 867 Q N 3.363 123.177 119.800 0.023 0.000 2.244 867 Q HA -0.086 4.254 4.340 0.000 0.000 0.278 867 Q C -0.585 175.425 176.000 0.018 0.000 1.093 867 Q CA 0.401 56.212 55.803 0.013 0.000 0.916 867 Q CB 0.213 28.957 28.738 0.010 0.000 1.159 867 Q HN 0.630 nan 8.270 nan 0.000 0.384 868 N N 2.333 121.040 118.700 0.012 0.000 2.861 868 N HA -0.181 4.559 4.740 0.000 0.000 0.247 868 N C -0.839 174.689 175.510 0.030 0.000 1.117 868 N CA 0.960 54.019 53.050 0.015 0.000 0.703 868 N CB -1.776 36.719 38.487 0.013 0.000 1.052 868 N HN 0.595 nan 8.380 nan 0.000 0.555 869 C N 0.229 119.556 119.300 0.044 0.000 3.680 869 C HA 0.184 4.644 4.460 0.000 0.000 0.301 869 C C 0.657 175.718 174.990 0.119 0.000 2.566 869 C CA -0.095 58.969 59.018 0.077 0.000 1.614 869 C CB -1.035 26.755 27.740 0.083 0.000 3.388 869 C HN 0.363 nan 8.230 nan 0.000 0.384 870 S N 2.568 118.318 115.700 0.083 0.000 3.442 870 S HA -0.039 4.431 4.470 0.000 0.000 0.237 870 S C -0.150 174.613 174.600 0.273 0.000 0.992 870 S CA 0.696 58.957 58.200 0.101 0.000 1.381 870 S CB -1.043 62.135 63.200 -0.037 0.000 1.566 870 S HN 0.806 nan 8.310 nan 0.000 0.559 871 H N 2.047 121.206 119.070 0.148 0.000 2.502 871 H HA 0.261 4.817 4.556 -0.000 0.000 0.327 871 H C -0.071 175.327 175.328 0.117 0.000 1.099 871 H CA -0.721 55.428 56.048 0.168 0.000 1.323 871 H CB 0.622 30.482 29.762 0.163 0.000 1.450 871 H HN 0.241 nan 8.280 nan 0.000 0.502 872 D N 3.505 123.733 120.400 -0.286 0.000 2.417 872 D HA -0.095 4.545 4.640 0.000 0.000 0.250 872 D C -0.093 176.045 176.300 -0.271 0.000 1.166 872 D CA 0.057 53.754 54.000 -0.505 0.000 0.881 872 D CB 0.397 40.959 40.800 -0.396 0.000 1.164 872 D HN 0.590 nan 8.370 nan 0.000 0.467 873 W N 2.981 124.014 121.300 -0.446 0.000 2.777 873 W HA 0.295 4.955 4.660 0.000 0.000 0.260 873 W C 1.258 177.685 176.519 -0.153 0.000 1.194 873 W CA 0.484 57.648 57.345 -0.301 0.000 1.447 873 W CB -0.072 29.376 29.460 -0.020 0.000 1.009 873 W HN 0.626 nan 8.180 nan 0.000 0.613 874 G N -0.091 108.724 108.800 0.025 0.000 2.623 874 G HA2 0.374 4.334 3.960 0.000 0.000 0.085 874 G HA3 0.374 4.334 3.960 0.000 0.000 0.085 874 G C -1.222 173.625 174.900 -0.089 0.000 1.116 874 G CA 0.001 45.102 45.100 0.003 0.000 1.200 874 G HN 0.089 nan 8.290 nan 0.000 0.556 875 I N -2.718 117.815 120.570 -0.062 0.000 2.984 875 I HA 0.680 4.850 4.170 0.000 0.000 0.303 875 I C -1.620 174.479 176.117 -0.030 0.000 1.381 875 I CA -1.125 60.155 61.300 -0.034 0.000 0.988 875 I CB 2.411 40.432 38.000 0.034 0.000 1.307 875 I HN 0.510 nan 8.210 nan 0.000 0.460 876 H N 2.929 121.994 119.070 -0.008 0.000 2.463 876 H HA 0.847 5.403 4.556 0.000 0.000 0.332 876 H C -0.884 174.466 175.328 0.038 0.000 1.127 876 H CA -0.251 55.804 56.048 0.011 0.000 1.238 876 H CB 2.128 31.936 29.762 0.075 0.000 1.478 876 H HN 0.700 nan 8.280 nan 0.000 0.499 877 V N 1.113 121.204 119.914 0.295 0.000 3.206 877 V HA 0.516 4.636 4.120 0.000 0.000 0.305 877 V C -0.941 175.261 176.094 0.179 0.000 1.257 877 V CA -1.134 61.286 62.300 0.200 0.000 1.057 877 V CB 2.369 34.267 31.823 0.125 0.000 1.075 877 V HN 0.597 nan 8.190 nan 0.000 0.443 878 K N 1.782 122.309 120.400 0.212 0.000 2.263 878 K HA 0.463 4.783 4.320 0.000 0.000 0.272 878 K C -1.979 174.776 176.600 0.260 0.000 1.033 878 K CA -0.492 55.904 56.287 0.183 0.000 0.884 878 K CB 1.346 33.919 32.500 0.121 0.000 1.107 878 K HN 0.795 nan 8.250 nan 0.000 0.460 879 Y N 4.723 125.086 120.300 0.105 0.000 2.402 879 Y HA 0.078 4.628 4.550 -0.000 0.000 0.332 879 Y C -0.481 175.526 175.900 0.178 0.000 0.960 879 Y CA -1.333 56.835 58.100 0.113 0.000 1.228 879 Y CB 0.524 38.952 38.460 -0.054 0.000 1.120 879 Y HN 0.632 nan 8.280 nan 0.000 0.491 880 K N 4.202 124.385 120.400 -0.361 0.000 4.789 880 K HA -0.338 3.982 4.320 0.000 0.000 0.290 880 K C 0.369 176.782 176.600 -0.311 0.000 0.798 880 K CA 1.330 57.407 56.287 -0.350 0.000 0.860 880 K CB -1.908 30.279 32.500 -0.521 0.000 1.852 880 K HN 0.986 nan 8.250 nan 0.000 0.413 881 T N -0.423 113.973 114.554 -0.264 0.000 9.266 881 T HA -0.248 4.102 4.350 0.000 0.000 0.342 881 T C -0.191 174.287 174.700 -0.369 0.000 1.919 881 T CA 1.830 63.703 62.100 -0.379 0.000 2.973 881 T CB -1.041 67.461 68.868 -0.610 0.000 2.373 881 T HN 0.519 nan 8.240 nan 0.000 1.071 882 F N 2.547 122.535 119.950 0.062 0.000 2.421 882 F HA 0.482 5.009 4.527 0.000 0.000 0.337 882 F C 0.590 176.462 175.800 0.121 0.000 1.105 882 F CA -1.219 56.855 58.000 0.122 0.000 1.049 882 F CB 1.042 40.174 39.000 0.219 0.000 1.139 882 F HN 0.184 nan 8.300 nan 0.000 0.479 883 E N 4.342 124.727 120.200 0.309 0.000 2.103 883 E HA 0.402 4.752 4.350 0.000 0.000 0.254 883 E C -0.744 176.075 176.600 0.365 0.000 0.940 883 E CA -0.611 55.921 56.400 0.221 0.000 0.771 883 E CB 0.922 30.649 29.700 0.046 0.000 1.153 883 E HN 0.487 nan 8.360 nan 0.000 0.428 884 I N -0.178 120.565 120.570 0.288 0.000 2.822 884 I HA 0.623 4.793 4.170 0.000 0.000 0.312 884 I C -2.869 173.243 176.117 -0.008 0.000 1.011 884 I CA -3.104 58.302 61.300 0.176 0.000 1.105 884 I CB 1.147 39.099 38.000 -0.080 0.000 1.291 884 I HN 0.225 nan 8.210 nan 0.000 0.474 885 P HA 0.383 nan 4.420 nan 0.000 0.286 885 P C -1.052 176.085 177.300 -0.273 0.000 1.261 885 P CA -0.430 62.371 63.100 -0.499 0.000 0.821 885 P CB 2.249 33.562 31.700 -0.645 0.000 1.013 886 V N 4.357 124.135 119.914 -0.227 0.000 2.443 886 V HA 0.336 4.456 4.120 0.000 0.000 0.293 886 V C 0.502 176.595 176.094 -0.001 0.000 1.021 886 V CA -0.690 61.514 62.300 -0.161 0.000 0.848 886 V CB 1.368 33.042 31.823 -0.249 0.000 0.998 886 V HN 0.440 nan 8.190 nan 0.000 0.424 887 I N 1.787 122.416 120.570 0.099 0.000 2.498 887 I HA 0.673 4.843 4.170 0.000 0.000 0.301 887 I C -0.269 176.138 176.117 0.483 0.000 0.984 887 I CA -0.819 60.662 61.300 0.302 0.000 1.204 887 I CB 1.404 39.629 38.000 0.376 0.000 1.362 887 I HN 0.409 nan 8.210 nan 0.000 0.471 888 K N 4.008 124.665 120.400 0.429 0.000 2.234 888 K HA 0.277 4.597 4.320 0.000 0.000 0.277 888 K C 0.529 177.273 176.600 0.241 0.000 1.038 888 K CA -0.582 55.919 56.287 0.357 0.000 0.888 888 K CB 2.072 34.650 32.500 0.129 0.000 1.091 888 K HN 0.601 nan 8.250 nan 0.000 0.467 889 I N 2.637 123.112 120.570 -0.158 0.000 2.264 889 I HA -0.239 3.931 4.170 0.000 0.000 0.248 889 I C 1.848 177.839 176.117 -0.210 0.000 1.111 889 I CA 1.679 62.630 61.300 -0.582 0.000 1.382 889 I CB -0.123 36.919 38.000 -1.596 0.000 1.060 889 I HN 0.782 nan 8.210 nan 0.000 0.418 890 E N -0.480 119.613 120.200 -0.179 0.000 2.501 890 E HA -0.166 4.184 4.350 0.000 0.000 0.203 890 E C 1.656 178.197 176.600 -0.097 0.000 1.072 890 E CA 0.880 57.215 56.400 -0.108 0.000 0.885 890 E CB -0.000 29.657 29.700 -0.071 0.000 0.813 890 E HN 0.499 nan 8.360 nan 0.000 0.556 891 S N -0.653 114.936 115.700 -0.186 0.000 2.548 891 S HA 0.154 4.624 4.470 0.000 0.000 0.215 891 S C -0.232 173.972 174.600 -0.661 0.000 0.976 891 S CA -0.025 57.945 58.200 -0.383 0.000 0.908 891 S CB 0.212 63.026 63.200 -0.644 0.000 0.781 891 S HN 0.131 nan 8.310 nan 0.000 0.519 892 F N -0.190 119.678 119.950 -0.137 0.000 2.712 892 F HA 0.650 5.177 4.527 0.000 0.000 0.367 892 F C -0.297 175.401 175.800 -0.170 0.000 1.132 892 F CA -1.207 56.677 58.000 -0.193 0.000 1.066 892 F CB 0.832 39.653 39.000 -0.298 0.000 1.416 892 F HN -0.384 nan 8.300 nan 0.000 0.515 893 V N 1.944 121.895 119.914 0.061 0.000 2.447 893 V HA 0.358 4.478 4.120 0.000 0.000 0.292 893 V C -0.925 175.116 176.094 -0.088 0.000 1.021 893 V CA -0.895 61.373 62.300 -0.053 0.000 0.850 893 V CB 1.588 33.373 31.823 -0.064 0.000 1.005 893 V HN 0.587 nan 8.190 nan 0.000 0.426 894 V N 4.620 124.449 119.914 -0.142 0.000 2.530 894 V HA 0.647 4.767 4.120 0.000 0.000 0.282 894 V C -0.161 175.846 176.094 -0.145 0.000 1.048 894 V CA 0.279 62.477 62.300 -0.169 0.000 0.997 894 V CB 1.450 33.083 31.823 -0.317 0.000 0.987 894 V HN 1.052 nan 8.190 nan 0.000 0.477 895 E N 4.349 124.482 120.200 -0.112 0.000 2.238 895 E HA 0.311 4.661 4.350 0.000 0.000 0.267 895 E C -1.219 175.351 176.600 -0.050 0.000 0.887 895 E CA -0.809 55.540 56.400 -0.085 0.000 0.769 895 E CB 1.739 31.392 29.700 -0.079 0.000 1.187 895 E HN 0.869 nan 8.360 nan 0.000 0.416 896 D N 6.681 127.060 120.400 -0.035 0.000 2.393 896 D HA 0.027 4.667 4.640 0.000 0.000 0.232 896 D C 1.837 178.139 176.300 0.003 0.000 1.192 896 D CA -0.448 53.550 54.000 -0.004 0.000 0.882 896 D CB 0.575 41.373 40.800 -0.004 0.000 1.038 896 D HN 0.593 nan 8.370 nan 0.000 0.499 897 I N 2.850 123.433 120.570 0.021 0.000 2.141 897 I HA -0.380 3.790 4.170 0.000 0.000 0.243 897 I C 1.765 177.897 176.117 0.024 0.000 1.035 897 I CA 1.897 63.216 61.300 0.032 0.000 1.302 897 I CB -2.024 36.015 38.000 0.065 0.000 1.006 897 I HN 0.317 nan 8.210 nan 0.000 0.413 898 A N 1.739 124.573 122.820 0.024 0.000 1.824 898 A HA -0.210 4.110 4.320 0.000 0.000 0.215 898 A C 2.516 180.104 177.584 0.008 0.000 1.209 898 A CA 3.673 55.721 52.037 0.017 0.000 0.614 898 A CB -1.645 17.366 19.000 0.019 0.000 0.852 898 A HN 0.720 nan 8.150 nan 0.000 0.447 899 T N -3.708 110.848 114.554 0.003 0.000 2.867 899 T HA 0.270 4.620 4.350 0.000 0.000 0.268 899 T C 1.623 176.316 174.700 -0.013 0.000 1.057 899 T CA 1.656 63.753 62.100 -0.006 0.000 1.136 899 T CB -0.543 68.319 68.868 -0.010 0.000 0.874 899 T HN 2.015 nan 8.240 nan 0.000 0.466 900 G N 0.452 109.243 108.800 -0.014 0.000 2.179 900 G HA2 -0.230 3.730 3.960 0.000 0.000 0.260 900 G HA3 -0.230 3.730 3.960 0.000 0.000 0.260 900 G C 0.109 174.986 174.900 -0.037 0.000 0.977 900 G CA 0.022 45.108 45.100 -0.022 0.000 0.641 900 G HN 0.823 nan 8.290 nan 0.000 0.533 901 V N 1.303 121.193 119.914 -0.040 0.000 2.572 901 V HA 0.342 4.462 4.120 0.000 0.000 0.291 901 V C 0.615 176.661 176.094 -0.079 0.000 1.039 901 V CA 0.444 62.709 62.300 -0.058 0.000 1.055 901 V CB 1.276 33.065 31.823 -0.057 0.000 0.969 901 V HN 0.472 nan 8.190 nan 0.000 0.482 902 Q N 2.787 122.528 119.800 -0.098 0.000 2.333 902 Q HA 0.498 4.838 4.340 0.000 0.000 0.265 902 Q C -0.121 175.771 176.000 -0.180 0.000 0.989 902 Q CA -0.363 55.365 55.803 -0.126 0.000 0.842 902 Q CB 2.099 30.773 28.738 -0.107 0.000 1.262 902 Q HN 0.826 nan 8.270 nan 0.000 0.451 903 T N 1.999 116.405 114.554 -0.247 0.000 2.859 903 T HA 0.598 4.948 4.350 0.000 0.000 0.281 903 T C -0.657 173.765 174.700 -0.463 0.000 1.005 903 T CA -0.656 61.203 62.100 -0.402 0.000 1.025 903 T CB 0.566 69.096 68.868 -0.562 0.000 0.977 903 T HN 0.464 nan 8.240 nan 0.000 0.458 904 L N 4.714 125.642 121.223 -0.491 0.000 2.280 904 L HA 0.495 4.835 4.340 0.000 0.000 0.287 904 L C -0.853 175.710 176.870 -0.511 0.000 1.023 904 L CA -0.928 53.686 54.840 -0.377 0.000 0.819 904 L CB 0.711 42.625 42.059 -0.241 0.000 1.212 904 L HN 0.690 nan 8.230 nan 0.000 0.420 905 Y N 0.610 120.742 120.300 -0.279 0.000 2.618 905 Y HA 0.399 4.949 4.550 -0.000 0.000 0.326 905 Y C 1.063 176.823 175.900 -0.233 0.000 1.168 905 Y CA -0.322 57.614 58.100 -0.273 0.000 1.269 905 Y CB 1.963 40.204 38.460 -0.364 0.000 1.388 905 Y HN 0.575 nan 8.280 nan 0.000 0.528 906 S N -1.701 113.994 115.700 -0.009 0.000 2.760 906 S HA 0.339 4.809 4.470 0.000 0.000 0.263 906 S C -0.661 173.900 174.600 -0.066 0.000 1.007 906 S CA -0.617 57.544 58.200 -0.066 0.000 1.358 906 S CB -0.036 63.140 63.200 -0.040 0.000 1.228 906 S HN 0.548 nan 8.310 nan 0.000 0.684 907 K N 0.775 121.143 120.400 -0.053 0.000 2.740 907 K HA 0.245 4.565 4.320 0.000 0.000 0.246 907 K C -0.796 175.820 176.600 0.027 0.000 1.021 907 K CA -0.570 55.719 56.287 0.005 0.000 1.021 907 K CB 0.549 33.090 32.500 0.069 0.000 1.233 907 K HN 0.137 nan 8.250 nan 0.000 0.497 908 W N 2.924 124.238 121.300 0.023 0.000 2.231 908 W HA -0.382 4.278 4.660 -0.000 0.000 0.315 908 W C 1.959 178.505 176.519 0.045 0.000 1.283 908 W CA 2.020 59.332 57.345 -0.056 0.000 1.303 908 W CB -0.272 29.065 29.460 -0.205 0.000 1.124 908 W HN 0.590 nan 8.180 nan 0.000 0.516 909 K N -0.584 119.983 120.400 0.279 0.000 2.218 909 K HA -0.201 4.119 4.320 0.000 0.000 0.205 909 K C 1.140 177.923 176.600 0.305 0.000 1.046 909 K CA 2.040 58.464 56.287 0.229 0.000 0.933 909 K CB -0.543 32.057 32.500 0.167 0.000 0.728 909 K HN 0.138 nan 8.250 nan 0.000 0.454 910 D N -0.058 120.498 120.400 0.260 0.000 2.305 910 D HA -0.024 4.616 4.640 0.000 0.000 0.206 910 D C -0.104 176.250 176.300 0.089 0.000 0.974 910 D CA 0.278 54.427 54.000 0.249 0.000 0.871 910 D CB -0.041 40.897 40.800 0.229 0.000 0.947 910 D HN 0.109 nan 8.370 nan 0.000 0.516 911 F N 2.292 122.088 119.950 -0.256 0.000 2.444 911 F HA 0.145 4.672 4.527 -0.000 0.000 0.360 911 F C 0.261 176.176 175.800 0.191 0.000 1.106 911 F CA -0.872 56.745 58.000 -0.638 0.000 1.170 911 F CB -0.099 38.410 39.000 -0.820 0.000 1.113 911 F HN -0.059 nan 8.300 nan 0.000 0.521 912 H N 7.898 127.253 119.070 0.474 0.000 2.369 912 H HA 0.176 4.732 4.556 -0.000 0.000 0.228 912 H C -0.404 175.071 175.328 0.245 0.000 1.548 912 H CA -0.722 55.469 56.048 0.238 0.000 1.275 912 H CB 0.022 29.876 29.762 0.155 0.000 1.549 912 H HN 0.443 nan 8.280 nan 0.000 0.542 913 F N -0.980 118.974 119.950 0.006 0.000 2.362 913 F HA 0.349 4.876 4.527 0.000 0.000 0.340 913 F C 0.562 176.324 175.800 -0.063 0.000 1.088 913 F CA -1.869 56.104 58.000 -0.046 0.000 1.096 913 F CB 0.399 39.238 39.000 -0.267 0.000 1.486 913 F HN 0.007 nan 8.300 nan 0.000 0.500 914 E N 0.980 121.123 120.200 -0.095 0.000 2.070 914 E HA 0.133 4.483 4.350 0.000 0.000 0.282 914 E C -1.145 175.211 176.600 -0.406 0.000 1.104 914 E CA -0.394 55.882 56.400 -0.206 0.000 0.876 914 E CB 0.211 29.882 29.700 -0.048 0.000 1.055 914 E HN 0.498 nan 8.360 nan 0.000 0.401 915 K N 5.525 125.580 120.400 -0.574 0.000 2.250 915 K HA 0.267 4.587 4.320 0.000 0.000 0.285 915 K C -0.264 176.188 176.600 -0.247 0.000 1.097 915 K CA -0.192 55.785 56.287 -0.516 0.000 0.913 915 K CB 0.627 32.808 32.500 -0.531 0.000 1.179 915 K HN 0.486 nan 8.250 nan 0.000 0.462 916 I N 5.293 125.771 120.570 -0.152 0.000 2.371 916 I HA 0.147 4.317 4.170 0.000 0.000 0.290 916 I C -2.098 173.953 176.117 -0.110 0.000 1.028 916 I CA -2.532 58.702 61.300 -0.109 0.000 1.345 916 I CB 0.909 38.867 38.000 -0.070 0.000 1.407 916 I HN 0.234 nan 8.210 nan 0.000 0.501 917 P HA -0.065 nan 4.420 nan 0.000 0.265 917 P C -0.436 176.839 177.300 -0.043 0.000 1.193 917 P CA -0.042 63.008 63.100 -0.083 0.000 0.765 917 P CB 0.295 31.953 31.700 -0.070 0.000 0.823 918 F N 3.431 123.279 119.950 -0.169 0.000 2.545 918 F HA 0.264 4.791 4.527 -0.000 0.000 0.348 918 F C 0.402 176.149 175.800 -0.088 0.000 1.163 918 F CA 0.757 58.667 58.000 -0.149 0.000 1.331 918 F CB 0.375 39.256 39.000 -0.198 0.000 1.138 918 F HN 0.233 nan 8.300 nan 0.000 0.602 919 D N 6.533 126.284 120.400 -1.082 0.000 2.966 919 D HA 0.241 4.881 4.640 0.000 0.000 0.222 919 D C -2.252 173.433 176.300 -1.025 0.000 1.292 919 D CA -1.810 51.751 54.000 -0.730 0.000 0.907 919 D CB 2.171 42.752 40.800 -0.364 0.000 1.621 919 D HN 0.205 nan 8.370 nan 0.000 0.557 920 P HA -0.123 nan 4.420 nan 0.000 0.217 920 P C 1.300 178.358 177.300 -0.402 0.000 1.150 920 P CA 1.360 64.057 63.100 -0.672 0.000 0.832 920 P CB 0.144 31.672 31.700 -0.287 0.000 0.787 921 A N 1.139 123.816 122.820 -0.239 0.000 1.944 921 A HA -0.303 4.017 4.320 0.000 0.000 0.222 921 A C 2.216 179.704 177.584 -0.159 0.000 1.237 921 A CA 2.573 54.524 52.037 -0.143 0.000 0.668 921 A CB -1.498 17.432 19.000 -0.117 0.000 0.830 921 A HN 0.311 nan 8.150 nan 0.000 0.471 922 E N -2.460 117.603 120.200 -0.229 0.000 2.007 922 E HA 0.075 4.425 4.350 0.000 0.000 0.194 922 E C 0.778 177.278 176.600 -0.166 0.000 0.999 922 E CA 1.233 57.524 56.400 -0.182 0.000 0.811 922 E CB -0.027 29.546 29.700 -0.212 0.000 0.762 922 E HN 0.583 nan 8.360 nan 0.000 0.450 923 M N 0.000 119.446 119.600 -0.257 0.000 2.572 923 M HA 0.000 4.480 4.480 0.000 0.000 0.227 923 M CA 0.000 55.186 55.300 -0.190 0.000 0.988 923 M CB 0.000 32.568 32.600 -0.054 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411