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 3lrr_1_A DATA FIRST_RESID 803 DATA SEQUENCE KENKKLLCRK CKALACYTAD VRVIEESHYT 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 0.000 176.648 176.600 0.080 0.000 0.988 803 K CA 0.000 56.326 56.287 0.065 0.000 0.838 803 K CB 0.000 32.555 32.500 0.091 0.000 1.064 804 E N 2.578 122.841 120.200 0.104 0.000 2.316 804 E HA 0.096 4.449 4.350 0.004 0.000 0.275 804 E C -0.683 175.991 176.600 0.123 0.000 1.029 804 E CA -0.096 56.366 56.400 0.103 0.000 0.871 804 E CB 0.699 30.463 29.700 0.107 0.000 1.022 804 E HN 0.263 nan 8.360 nan 0.000 0.418 805 N N 3.082 121.843 118.700 0.101 0.000 2.497 805 N HA 0.015 4.758 4.740 0.004 0.000 0.268 805 N C -0.791 174.807 175.510 0.147 0.000 1.171 805 N CA 0.322 53.441 53.050 0.115 0.000 0.948 805 N CB 0.566 39.097 38.487 0.074 0.000 1.069 805 N HN 0.230 nan 8.380 nan 0.000 0.460 806 K N 2.017 122.517 120.400 0.166 0.000 2.409 806 K HA 0.437 4.760 4.320 0.004 0.000 0.252 806 K C -0.711 175.965 176.600 0.127 0.000 1.036 806 K CA -0.943 55.438 56.287 0.157 0.000 0.871 806 K CB 1.649 34.243 32.500 0.156 0.000 1.374 806 K HN 0.391 nan 8.250 nan 0.000 0.459 807 K N 1.103 121.514 120.400 0.018 0.000 2.138 807 K HA 0.404 4.726 4.320 0.004 0.000 0.263 807 K C -1.031 175.458 176.600 -0.186 0.000 0.965 807 K CA -0.846 55.332 56.287 -0.181 0.000 0.868 807 K CB 0.857 33.254 32.500 -0.173 0.000 1.083 807 K HN 0.129 nan 8.250 nan 0.000 0.443 808 L N 4.236 125.285 121.223 -0.290 0.000 2.298 808 L HA 0.436 4.779 4.340 0.004 0.000 0.284 808 L C -0.791 175.956 176.870 -0.205 0.000 1.013 808 L CA -0.172 54.497 54.840 -0.286 0.000 0.824 808 L CB 1.100 42.844 42.059 -0.525 0.000 1.221 808 L HN 0.428 nan 8.230 nan 0.000 0.418 809 L N 2.029 123.217 121.223 -0.059 0.000 2.330 809 L HA 0.508 4.850 4.340 0.004 0.000 0.271 809 L C -0.009 176.948 176.870 0.146 0.000 1.013 809 L CA -0.789 54.070 54.840 0.032 0.000 0.816 809 L CB 1.914 43.973 42.059 0.001 0.000 1.287 809 L HN 0.561 nan 8.230 nan 0.000 0.435 810 C N 1.846 121.271 119.300 0.208 0.000 2.638 810 C HA 0.047 4.509 4.460 0.004 0.000 0.410 810 C C 2.033 177.062 174.990 0.065 0.000 1.404 810 C CA -0.242 58.920 59.018 0.241 0.000 1.651 810 C CB -0.268 27.793 27.740 0.535 0.000 2.495 810 C HN 0.919 nan 8.230 nan 0.000 0.606 811 R N 3.330 123.799 120.500 -0.052 0.000 2.159 811 R HA -0.141 4.201 4.340 0.004 0.000 0.237 811 R C 2.171 178.349 176.300 -0.204 0.000 1.131 811 R CA 2.166 58.185 56.100 -0.135 0.000 0.982 811 R CB -0.147 30.060 30.300 -0.155 0.000 0.868 811 R HN 0.883 nan 8.270 nan 0.000 0.453 812 K N -0.817 119.400 120.400 -0.305 0.000 2.029 812 K HA -0.073 4.249 4.320 0.004 0.000 0.205 812 K C 1.666 178.210 176.600 -0.094 0.000 1.042 812 K CA 1.376 57.496 56.287 -0.278 0.000 0.949 812 K CB -0.026 32.224 32.500 -0.417 0.000 0.740 812 K HN 0.432 nan 8.250 nan 0.000 0.442 813 C N 0.626 119.921 119.300 -0.008 0.000 2.906 813 C HA 0.419 4.882 4.460 0.004 0.000 0.274 813 C C 0.039 175.055 174.990 0.044 0.000 1.257 813 C CA -0.596 58.437 59.018 0.026 0.000 1.695 813 C CB -0.052 27.723 27.740 0.059 0.000 1.958 813 C HN 0.451 nan 8.230 nan 0.000 0.619 814 K N 0.136 120.564 120.400 0.046 0.000 3.160 814 K HA -0.190 4.132 4.320 0.004 0.000 0.280 814 K C 0.347 176.991 176.600 0.074 0.000 1.154 814 K CA 1.180 57.493 56.287 0.043 0.000 0.822 814 K CB -2.388 30.117 32.500 0.009 0.000 1.239 814 K HN 0.967 nan 8.250 nan 0.000 0.489 815 A N 0.875 123.777 122.820 0.136 0.000 2.354 815 A HA 0.449 4.772 4.320 0.004 0.000 0.269 815 A C 0.392 178.067 177.584 0.152 0.000 1.109 815 A CA -0.612 51.514 52.037 0.148 0.000 0.800 815 A CB 0.532 19.649 19.000 0.196 0.000 1.045 815 A HN 0.296 nan 8.150 nan 0.000 0.489 816 L N 2.748 124.023 121.223 0.087 0.000 2.562 816 L HA 0.340 4.683 4.340 0.004 0.000 0.271 816 L C 1.101 178.029 176.870 0.096 0.000 1.167 816 L CA 1.162 56.008 54.840 0.010 0.000 0.917 816 L CB 0.305 42.330 42.059 -0.057 0.000 1.187 816 L HN 0.780 nan 8.230 nan 0.000 0.482 817 A N 4.928 127.777 122.820 0.048 0.000 1.956 817 A HA 0.340 4.663 4.320 0.004 0.000 0.212 817 A C 0.869 178.526 177.584 0.121 0.000 1.188 817 A CA 0.861 53.004 52.037 0.176 0.000 0.675 817 A CB -0.366 18.558 19.000 -0.127 0.000 0.845 817 A HN 1.040 nan 8.150 nan 0.000 0.455 818 C N -5.436 113.739 119.300 -0.208 0.000 3.241 818 C HA 0.629 5.092 4.460 0.004 0.000 0.354 818 C C -1.652 173.066 174.990 -0.452 0.000 1.462 818 C CA -1.668 57.202 59.018 -0.246 0.000 1.169 818 C CB -0.280 27.264 27.740 -0.327 0.000 1.618 818 C HN 0.360 nan 8.230 nan 0.000 0.429 819 Y N 0.800 121.031 120.300 -0.115 0.000 2.409 819 Y HA 0.503 5.055 4.550 0.003 0.000 0.343 819 Y C 1.944 177.771 175.900 -0.122 0.000 0.973 819 Y CA 0.326 58.373 58.100 -0.089 0.000 1.064 819 Y CB 2.217 40.657 38.460 -0.033 0.000 1.207 819 Y HN 0.963 nan 8.280 nan 0.000 0.452 820 T N -1.502 113.065 114.554 0.022 0.000 2.778 820 T HA -0.305 4.047 4.350 0.004 0.000 0.269 820 T C 1.982 176.715 174.700 0.055 0.000 1.050 820 T CA 1.454 63.502 62.100 -0.088 0.000 1.137 820 T CB -0.391 68.366 68.868 -0.185 0.000 0.860 820 T HN 0.739 nan 8.240 nan 0.000 0.468 821 A N 2.278 125.155 122.820 0.095 0.000 2.024 821 A HA -0.111 4.212 4.320 0.004 0.000 0.220 821 A C 1.978 179.595 177.584 0.055 0.000 1.164 821 A CA 1.625 53.707 52.037 0.075 0.000 0.643 821 A CB -0.509 18.516 19.000 0.041 0.000 0.806 821 A HN 0.608 nan 8.150 nan 0.000 0.451 822 D N -0.619 119.809 120.400 0.046 0.000 2.328 822 D HA 0.181 4.823 4.640 0.004 0.000 0.221 822 D C -0.033 176.252 176.300 -0.026 0.000 1.072 822 D CA 0.113 54.124 54.000 0.018 0.000 0.850 822 D CB 0.277 41.092 40.800 0.025 0.000 0.922 822 D HN 0.177 nan 8.370 nan 0.000 0.516 823 V N 1.802 121.709 119.914 -0.013 0.000 2.607 823 V HA 0.277 4.399 4.120 0.004 0.000 0.289 823 V C 0.441 176.534 176.094 -0.003 0.000 1.053 823 V CA -0.377 61.905 62.300 -0.030 0.000 0.996 823 V CB 1.693 33.536 31.823 0.034 0.000 0.995 823 V HN -0.049 nan 8.190 nan 0.000 0.476 824 R N 2.674 123.123 120.500 -0.085 0.000 2.750 824 R HA 0.635 4.978 4.340 0.004 0.000 0.281 824 R C -1.338 174.776 176.300 -0.310 0.000 0.972 824 R CA -0.796 55.242 56.100 -0.104 0.000 0.912 824 R CB 2.051 32.373 30.300 0.038 0.000 1.187 824 R HN 0.441 nan 8.270 nan 0.000 0.464 825 V N 4.310 124.016 119.914 -0.346 0.000 2.394 825 V HA 0.481 4.604 4.120 0.004 0.000 0.282 825 V C 0.509 176.398 176.094 -0.342 0.000 1.031 825 V CA -0.616 61.319 62.300 -0.607 0.000 0.881 825 V CB 1.472 32.907 31.823 -0.645 0.000 0.982 825 V HN 0.515 nan 8.190 nan 0.000 0.451 826 I N 3.680 124.018 120.570 -0.387 0.000 2.354 826 I HA 0.377 4.550 4.170 0.004 0.000 0.292 826 I C 0.679 176.778 176.117 -0.030 0.000 0.989 826 I CA -0.396 60.797 61.300 -0.178 0.000 1.188 826 I CB 1.174 38.977 38.000 -0.329 0.000 1.342 826 I HN 0.768 nan 8.210 nan 0.000 0.457 827 E N 4.671 124.907 120.200 0.060 0.000 2.440 827 E HA -0.263 4.090 4.350 0.004 0.000 0.246 827 E C 0.295 176.885 176.600 -0.018 0.000 1.165 827 E CA 0.771 57.232 56.400 0.101 0.000 0.726 827 E CB -1.009 28.859 29.700 0.279 0.000 1.271 827 E HN 0.792 nan 8.360 nan 0.000 0.397 828 E N -2.343 117.789 120.200 -0.113 0.000 3.562 828 E HA -0.362 3.991 4.350 0.004 0.000 0.298 828 E C 0.941 177.407 176.600 -0.223 0.000 0.830 828 E CA 1.453 57.754 56.400 -0.166 0.000 1.013 828 E CB -1.203 28.447 29.700 -0.084 0.000 1.510 828 E HN 0.594 nan 8.360 nan 0.000 0.463 829 S N -1.172 114.335 115.700 -0.321 0.000 2.651 829 S HA 0.077 4.550 4.470 0.004 0.000 0.259 829 S C 0.208 174.493 174.600 -0.525 0.000 1.073 829 S CA -0.563 57.410 58.200 -0.378 0.000 1.090 829 S CB 0.464 63.403 63.200 -0.435 0.000 1.042 829 S HN 0.232 nan 8.310 nan 0.000 0.581 830 H N 0.544 119.419 119.070 -0.324 0.000 2.492 830 H HA 0.519 5.077 4.556 0.005 0.000 0.345 830 H C -1.611 173.325 175.328 -0.653 0.000 1.136 830 H CA -0.387 55.451 56.048 -0.351 0.000 1.202 830 H CB 0.947 30.437 29.762 -0.453 0.000 1.524 830 H HN 0.255 nan 8.280 nan 0.000 0.506 831 Y N 0.348 120.384 120.300 -0.441 0.000 2.341 831 Y HA 0.272 4.823 4.550 0.002 0.000 0.338 831 Y C 0.813 176.484 175.900 -0.382 0.000 0.965 831 Y CA -0.410 57.344 58.100 -0.576 0.000 1.108 831 Y CB 2.102 39.847 38.460 -1.192 0.000 1.180 831 Y HN 0.470 nan 8.280 nan 0.000 0.458 832 T N 2.821 117.194 114.554 -0.302 0.000 2.932 832 T HA 0.746 5.099 4.350 0.004 0.000 0.289 832 T C -1.168 173.397 174.700 -0.226 0.000 1.039 832 T CA -0.548 61.391 62.100 -0.269 0.000 1.024 832 T CB 0.941 69.557 68.868 -0.420 0.000 1.090 832 T HN 0.333 nan 8.240 nan 0.000 0.496 833 V N 4.669 124.464 119.914 -0.199 0.000 2.513 833 V HA 0.536 4.658 4.120 0.004 0.000 0.299 833 V C -0.080 175.999 176.094 -0.025 0.000 1.035 833 V CA -0.814 61.346 62.300 -0.233 0.000 0.889 833 V CB 1.574 32.975 31.823 -0.703 0.000 0.988 833 V HN 0.732 nan 8.190 nan 0.000 0.440 834 L N 3.223 124.449 121.223 0.006 0.000 2.387 834 L HA 0.916 5.258 4.340 0.004 0.000 0.266 834 L C 0.716 177.669 176.870 0.140 0.000 1.059 834 L CA -0.144 54.748 54.840 0.086 0.000 0.801 834 L CB 1.451 43.549 42.059 0.066 0.000 1.223 834 L HN 0.940 nan 8.230 nan 0.000 0.456 835 G N 0.756 109.652 108.800 0.159 0.000 2.788 835 G HA2 -0.161 3.801 3.960 0.004 0.000 0.686 835 G HA3 -0.161 3.801 3.960 0.004 0.000 0.686 835 G C -0.142 174.893 174.900 0.226 0.000 1.147 835 G CA -0.550 44.655 45.100 0.175 0.000 0.755 835 G HN 0.740 nan 8.290 nan 0.000 0.634 836 D N 0.729 121.238 120.400 0.181 0.000 2.310 836 D HA -0.006 4.637 4.640 0.004 0.000 0.212 836 D C 2.549 178.961 176.300 0.186 0.000 0.965 836 D CA 1.397 55.501 54.000 0.172 0.000 0.879 836 D CB 0.064 40.938 40.800 0.123 0.000 0.921 836 D HN 0.750 nan 8.370 nan 0.000 0.510 837 A N 0.961 123.906 122.820 0.208 0.000 1.877 837 A HA -0.189 4.134 4.320 0.004 0.000 0.216 837 A C 1.938 179.705 177.584 0.304 0.000 1.186 837 A CA 0.810 52.981 52.037 0.223 0.000 0.620 837 A CB -0.898 18.235 19.000 0.222 0.000 0.822 837 A HN 0.223 nan 8.150 nan 0.000 0.443 838 F N 0.948 121.027 119.950 0.215 0.000 2.365 838 F HA -0.054 4.477 4.527 0.006 0.000 0.300 838 F C 1.919 177.984 175.800 0.441 0.000 1.090 838 F CA 1.416 59.597 58.000 0.301 0.000 1.408 838 F CB -0.161 38.988 39.000 0.248 0.000 1.060 838 F HN 0.169 nan 8.300 nan 0.000 0.534 839 K N 0.165 120.734 120.400 0.281 0.000 2.211 839 K HA -0.130 4.192 4.320 0.004 0.000 0.203 839 K C 1.368 177.893 176.600 -0.124 0.000 1.050 839 K CA 1.431 57.788 56.287 0.117 0.000 0.945 839 K CB -0.237 32.345 32.500 0.136 0.000 0.732 839 K HN 0.407 nan 8.250 nan 0.000 0.451 840 E N -0.189 120.005 120.200 -0.010 0.000 2.476 840 E HA -0.005 4.347 4.350 0.004 0.000 0.191 840 E C 1.049 177.637 176.600 -0.021 0.000 1.064 840 E CA 0.275 56.650 56.400 -0.043 0.000 0.866 840 E CB 0.109 29.820 29.700 0.018 0.000 0.952 840 E HN 0.268 nan 8.360 nan 0.000 0.492 841 C N 0.363 119.669 119.300 0.009 0.000 3.019 841 C HA 0.253 4.715 4.460 0.004 0.000 0.295 841 C C 0.622 175.634 174.990 0.037 0.000 1.256 841 C CA -0.486 58.608 59.018 0.127 0.000 1.706 841 C CB -0.745 27.211 27.740 0.360 0.000 2.153 841 C HN 0.472 nan 8.230 nan 0.000 0.618 842 F N 0.181 119.974 119.950 -0.261 0.000 2.631 842 F HA 0.880 5.410 4.527 0.005 0.000 0.328 842 F C -0.916 174.762 175.800 -0.204 0.000 1.067 842 F CA -1.443 56.354 58.000 -0.338 0.000 0.969 842 F CB 0.715 39.557 39.000 -0.264 0.000 1.332 842 F HN -0.183 nan 8.300 nan 0.000 0.490 843 V N 0.300 120.094 119.914 -0.199 0.000 2.962 843 V HA 0.807 4.930 4.120 0.004 0.000 0.313 843 V C -0.480 175.673 176.094 0.098 0.000 1.099 843 V CA -0.579 61.594 62.300 -0.211 0.000 0.971 843 V CB 0.918 32.664 31.823 -0.128 0.000 1.028 843 V HN 1.161 nan 8.190 nan 0.000 0.430 844 S N 2.042 117.760 115.700 0.029 0.000 2.739 844 S HA 0.931 5.403 4.470 0.004 0.000 0.306 844 S C -0.524 174.171 174.600 0.158 0.000 1.115 844 S CA -0.919 57.379 58.200 0.164 0.000 0.985 844 S CB 2.368 65.616 63.200 0.080 0.000 1.133 844 S HN 1.063 nan 8.310 nan 0.000 0.541 845 R N 0.130 120.750 120.500 0.200 0.000 2.563 845 R HA 0.367 4.710 4.340 0.004 0.000 0.262 845 R C -3.449 172.942 176.300 0.153 0.000 1.128 845 R CA -1.425 54.776 56.100 0.168 0.000 0.969 845 R CB 1.515 31.962 30.300 0.245 0.000 1.251 845 R HN 0.444 nan 8.270 nan 0.000 0.442 846 P HA -0.110 nan 4.420 nan 0.000 0.261 846 P C -1.047 176.359 177.300 0.176 0.000 1.173 846 P CA 0.300 63.480 63.100 0.134 0.000 0.760 846 P CB 0.239 31.998 31.700 0.099 0.000 0.783 847 H N 6.823 125.950 119.070 0.096 0.000 2.819 847 H HA 0.059 4.618 4.556 0.004 0.000 0.303 847 H C -1.043 174.331 175.328 0.077 0.000 1.058 847 H CA -1.933 54.170 56.048 0.091 0.000 1.471 847 H CB 0.477 30.293 29.762 0.089 0.000 1.480 847 H HN 0.346 nan 8.280 nan 0.000 0.517 848 P HA -0.177 nan 4.420 nan 0.000 0.217 848 P C -0.393 176.998 177.300 0.151 0.000 1.151 848 P CA 1.595 64.845 63.100 0.249 0.000 0.849 848 P CB 0.312 32.145 31.700 0.222 0.000 0.787 849 K N -0.918 119.527 120.400 0.075 0.000 2.814 849 K HA 0.365 4.688 4.320 0.004 0.000 0.205 849 K C -2.984 173.431 176.600 -0.308 0.000 1.093 849 K CA -1.928 54.308 56.287 -0.086 0.000 1.035 849 K CB 1.156 33.635 32.500 -0.035 0.000 1.220 849 K HN -0.017 nan 8.250 nan 0.000 0.576 850 P HA 0.076 nan 4.420 nan 0.000 0.271 850 P C -0.970 176.283 177.300 -0.078 0.000 1.233 850 P CA -0.004 62.998 63.100 -0.163 0.000 0.764 850 P CB 0.891 32.577 31.700 -0.023 0.000 0.825 851 K N 2.138 122.514 120.400 -0.041 0.000 2.313 851 K HA 0.491 4.814 4.320 0.004 0.000 0.235 851 K C -0.234 176.367 176.600 0.002 0.000 1.035 851 K CA -0.866 55.450 56.287 0.048 0.000 0.868 851 K CB 1.693 34.293 32.500 0.167 0.000 1.232 851 K HN 0.381 nan 8.250 nan 0.000 0.459 852 Q N 1.964 121.768 119.800 0.007 0.000 2.294 852 Q HA 0.304 4.646 4.340 0.004 0.000 0.264 852 Q C -1.798 174.182 176.000 -0.032 0.000 0.992 852 Q CA -0.587 55.126 55.803 -0.151 0.000 0.747 852 Q CB 0.712 29.399 28.738 -0.084 0.000 1.262 852 Q HN 0.522 nan 8.270 nan 0.000 0.452 853 F N 1.080 121.100 119.950 0.118 0.000 2.546 853 F HA 0.706 5.235 4.527 0.004 0.000 0.320 853 F C 1.104 177.013 175.800 0.182 0.000 1.076 853 F CA -0.805 57.275 58.000 0.132 0.000 0.928 853 F CB 1.166 40.250 39.000 0.139 0.000 1.189 853 F HN 0.619 nan 8.300 nan 0.000 0.465 854 S N 0.824 116.691 115.700 0.278 0.000 4.136 854 S HA -0.357 4.116 4.470 0.004 0.000 0.539 854 S C 1.311 175.888 174.600 -0.038 0.000 1.754 854 S CA 2.056 60.350 58.200 0.157 0.000 4.093 854 S CB -1.570 61.800 63.200 0.282 0.000 1.066 854 S HN 0.906 nan 8.310 nan 0.000 0.491 855 S N 0.706 116.282 115.700 -0.206 0.000 2.601 855 S HA 0.483 4.955 4.470 0.004 0.000 0.244 855 S C -0.622 173.718 174.600 -0.433 0.000 1.001 855 S CA -0.350 57.649 58.200 -0.335 0.000 0.984 855 S CB -0.284 62.689 63.200 -0.378 0.000 0.842 855 S HN 0.358 nan 8.310 nan 0.000 0.474 856 F N 1.738 121.591 119.950 -0.160 0.000 2.483 856 F HA 0.568 5.097 4.527 0.003 0.000 0.329 856 F C 0.517 176.020 175.800 -0.495 0.000 1.064 856 F CA -1.117 56.696 58.000 -0.313 0.000 0.986 856 F CB 0.923 39.606 39.000 -0.529 0.000 1.218 856 F HN -0.058 nan 8.300 nan 0.000 0.484 857 E N 1.888 122.021 120.200 -0.112 0.000 2.580 857 E HA 0.146 4.499 4.350 0.004 0.000 0.248 857 E C -1.055 175.522 176.600 -0.039 0.000 1.018 857 E CA -0.673 55.653 56.400 -0.123 0.000 0.775 857 E CB 0.764 30.433 29.700 -0.051 0.000 1.378 857 E HN 0.519 nan 8.360 nan 0.000 0.401 858 K N 3.428 123.793 120.400 -0.059 0.000 2.320 858 K HA -0.036 4.287 4.320 0.004 0.000 0.273 858 K C 0.880 177.543 176.600 0.106 0.000 1.146 858 K CA 0.552 56.893 56.287 0.089 0.000 1.144 858 K CB 0.324 32.905 32.500 0.135 0.000 0.878 858 K HN 0.475 nan 8.250 nan 0.000 0.458 859 R N 1.911 122.514 120.500 0.172 0.000 2.142 859 R HA 0.188 4.530 4.340 0.004 0.000 0.204 859 R C 0.166 176.612 176.300 0.243 0.000 1.059 859 R CA 0.514 56.724 56.100 0.182 0.000 1.055 859 R CB 0.607 31.015 30.300 0.180 0.000 0.976 859 R HN 0.563 nan 8.270 nan 0.000 0.483 860 A N 0.364 123.351 122.820 0.277 0.000 2.524 860 A HA 0.590 4.913 4.320 0.004 0.000 0.289 860 A C -1.318 176.348 177.584 0.137 0.000 1.248 860 A CA -0.653 51.520 52.037 0.227 0.000 0.712 860 A CB 1.607 20.718 19.000 0.184 0.000 1.312 860 A HN -0.092 nan 8.150 nan 0.000 0.441 861 K N 0.378 120.780 120.400 0.004 0.000 2.267 861 K HA 0.652 4.975 4.320 0.004 0.000 0.246 861 K C -1.216 175.263 176.600 -0.201 0.000 0.954 861 K CA -0.418 55.737 56.287 -0.220 0.000 0.824 861 K CB 1.873 34.132 32.500 -0.402 0.000 1.167 861 K HN 0.703 nan 8.250 nan 0.000 0.431 862 I N -1.012 119.339 120.570 -0.366 0.000 2.603 862 I HA 0.647 4.819 4.170 0.004 0.000 0.300 862 I C -1.088 174.663 176.117 -0.611 0.000 1.017 862 I CA -0.859 60.334 61.300 -0.178 0.000 1.098 862 I CB 1.233 39.265 38.000 0.054 0.000 1.279 862 I HN 0.313 nan 8.210 nan 0.000 0.437 863 F N 2.956 122.863 119.950 -0.071 0.000 2.626 863 F HA 0.468 4.998 4.527 0.005 0.000 0.311 863 F C 0.130 175.432 175.800 -0.830 0.000 1.088 863 F CA -0.986 56.770 58.000 -0.406 0.000 0.949 863 F CB 1.161 39.999 39.000 -0.271 0.000 1.322 863 F HN 0.704 nan 8.300 nan 0.000 0.461 864 C N 1.744 120.319 119.300 -1.208 0.000 2.611 864 C HA 0.432 4.894 4.460 0.004 0.000 0.416 864 C C 1.638 176.337 174.990 -0.485 0.000 1.366 864 C CA 0.322 58.550 59.018 -1.316 0.000 1.761 864 C CB -0.528 26.855 27.740 -0.595 0.000 2.619 864 C HN 0.961 nan 8.230 nan 0.000 0.606 865 A N 5.447 128.059 122.820 -0.347 0.000 2.119 865 A HA 0.089 4.411 4.320 0.004 0.000 0.216 865 A C 1.486 179.000 177.584 -0.116 0.000 1.152 865 A CA 0.446 52.369 52.037 -0.189 0.000 0.708 865 A CB -0.296 18.611 19.000 -0.156 0.000 0.805 865 A HN 0.913 nan 8.150 nan 0.000 0.460 866 R N 0.616 121.069 120.500 -0.078 0.000 2.522 866 R HA 0.062 4.405 4.340 0.004 0.000 0.284 866 R C 0.938 177.210 176.300 -0.047 0.000 1.032 866 R CA 0.082 56.163 56.100 -0.031 0.000 1.049 866 R CB 0.260 30.572 30.300 0.020 0.000 0.956 866 R HN 0.641 nan 8.270 nan 0.000 0.422 867 Q N 1.991 121.767 119.800 -0.039 0.000 1.759 867 Q HA -0.345 3.998 4.340 0.004 0.000 0.363 867 Q C 0.898 176.870 176.000 -0.047 0.000 1.050 867 Q CA 1.992 57.769 55.803 -0.044 0.000 0.878 867 Q CB -0.300 28.421 28.738 -0.030 0.000 0.983 867 Q HN 0.631 nan 8.270 nan 0.000 0.411 868 N N -0.356 118.325 118.700 -0.032 0.000 2.575 868 N HA -0.026 4.716 4.740 0.004 0.000 0.192 868 N C 1.001 176.497 175.510 -0.024 0.000 1.200 868 N CA 0.218 53.250 53.050 -0.030 0.000 0.897 868 N CB -0.075 38.399 38.487 -0.022 0.000 0.990 868 N HN 0.286 nan 8.380 nan 0.000 0.449 869 C N -0.057 119.230 119.300 -0.022 0.000 3.544 869 C HA 0.091 4.554 4.460 0.004 0.000 0.276 869 C C 1.231 176.220 174.990 -0.001 0.000 1.526 869 C CA 0.581 59.600 59.018 0.002 0.000 1.636 869 C CB -0.533 27.224 27.740 0.028 0.000 1.986 869 C HN 0.477 nan 8.230 nan 0.000 0.666 870 S N 0.827 116.499 115.700 -0.047 0.000 3.587 870 S HA -0.244 4.228 4.470 0.004 0.000 0.337 870 S C -0.158 174.480 174.600 0.063 0.000 1.119 870 S CA 0.964 59.112 58.200 -0.087 0.000 0.976 870 S CB -2.383 60.704 63.200 -0.188 0.000 0.922 870 S HN 0.905 nan 8.310 nan 0.000 0.503 871 H N 2.573 121.617 119.070 -0.043 0.000 2.928 871 H HA 0.379 4.938 4.556 0.004 0.000 0.338 871 H C 0.150 175.519 175.328 0.069 0.000 1.047 871 H CA 0.172 56.255 56.048 0.059 0.000 1.435 871 H CB 0.477 30.332 29.762 0.154 0.000 1.428 871 H HN 0.321 nan 8.280 nan 0.000 0.590 872 D N 3.730 123.974 120.400 -0.259 0.000 2.382 872 D HA -0.080 4.562 4.640 0.004 0.000 0.259 872 D C -0.254 175.890 176.300 -0.260 0.000 1.224 872 D CA -0.109 53.691 54.000 -0.334 0.000 0.894 872 D CB 0.183 40.824 40.800 -0.265 0.000 1.127 872 D HN 0.498 nan 8.370 nan 0.000 0.487 873 W N 3.678 124.734 121.300 -0.407 0.000 3.127 873 W HA 0.415 5.079 4.660 0.007 0.000 0.344 873 W C 1.235 177.679 176.519 -0.126 0.000 1.151 873 W CA 0.117 57.303 57.345 -0.265 0.000 1.765 873 W CB -0.027 29.439 29.460 0.009 0.000 1.085 873 W HN 0.708 nan 8.180 nan 0.000 0.596 874 G N 0.908 109.698 108.800 -0.017 0.000 2.178 874 G HA2 0.040 4.002 3.960 0.004 0.000 0.147 874 G HA3 0.040 4.002 3.960 0.004 0.000 0.147 874 G C -0.734 174.119 174.900 -0.080 0.000 1.245 874 G CA -0.207 44.891 45.100 -0.003 0.000 1.275 874 G HN 0.236 nan 8.290 nan 0.000 0.491 875 I N -2.858 117.711 120.570 -0.001 0.000 3.279 875 I HA 0.776 4.949 4.170 0.004 0.000 0.315 875 I C -1.033 175.147 176.117 0.105 0.000 1.225 875 I CA -1.150 60.168 61.300 0.031 0.000 0.947 875 I CB 2.404 40.464 38.000 0.099 0.000 1.293 875 I HN 0.759 nan 8.210 nan 0.000 0.468 876 H N 1.829 120.936 119.070 0.062 0.000 2.538 876 H HA 0.779 5.338 4.556 0.004 0.000 0.353 876 H C -1.420 173.980 175.328 0.119 0.000 1.109 876 H CA -0.407 55.697 56.048 0.093 0.000 1.192 876 H CB 2.419 32.282 29.762 0.167 0.000 1.555 876 H HN 0.711 nan 8.280 nan 0.000 0.518 877 V N 1.862 121.717 119.914 -0.098 0.000 3.119 877 V HA 0.580 4.703 4.120 0.004 0.000 0.311 877 V C -0.996 175.128 176.094 0.050 0.000 1.259 877 V CA -1.119 61.205 62.300 0.039 0.000 1.067 877 V CB 2.076 33.944 31.823 0.075 0.000 1.123 877 V HN 0.652 nan 8.190 nan 0.000 0.463 878 K N 0.805 121.274 120.400 0.115 0.000 2.425 878 K HA 0.581 4.904 4.320 0.004 0.000 0.259 878 K C -1.676 175.021 176.600 0.162 0.000 0.978 878 K CA -0.426 55.933 56.287 0.119 0.000 0.883 878 K CB 1.052 33.593 32.500 0.067 0.000 1.110 878 K HN 0.822 nan 8.250 nan 0.000 0.436 879 Y N 3.738 124.084 120.300 0.077 0.000 2.587 879 Y HA 0.343 4.895 4.550 0.004 0.000 0.337 879 Y C 0.642 176.587 175.900 0.074 0.000 1.065 879 Y CA -0.544 57.579 58.100 0.039 0.000 1.126 879 Y CB 1.139 39.682 38.460 0.138 0.000 1.279 879 Y HN 0.728 nan 8.280 nan 0.000 0.489 880 K N -0.104 119.854 120.400 -0.737 0.000 2.357 880 K HA -0.369 3.954 4.320 0.004 0.000 0.142 880 K C 1.153 177.506 176.600 -0.411 0.000 0.737 880 K CA 3.306 59.281 56.287 -0.520 0.000 0.828 880 K CB -1.659 30.641 32.500 -0.333 0.000 0.475 880 K HN 0.854 nan 8.250 nan 0.000 0.957 881 T N -0.854 113.293 114.554 -0.679 0.000 3.044 881 T HA 0.251 4.603 4.350 0.004 0.000 0.260 881 T C 0.439 174.851 174.700 -0.479 0.000 1.019 881 T CA -0.485 61.269 62.100 -0.576 0.000 0.921 881 T CB 0.013 68.488 68.868 -0.654 0.000 1.053 881 T HN 0.148 nan 8.240 nan 0.000 0.533 882 F N 2.541 122.544 119.950 0.087 0.000 2.412 882 F HA 0.548 5.078 4.527 0.006 0.000 0.348 882 F C 0.718 176.597 175.800 0.132 0.000 1.102 882 F CA -1.301 56.791 58.000 0.154 0.000 1.196 882 F CB 0.664 39.835 39.000 0.285 0.000 1.144 882 F HN -0.011 nan 8.300 nan 0.000 0.541 883 E N 5.220 125.608 120.200 0.313 0.000 2.070 883 E HA 0.331 4.683 4.350 0.004 0.000 0.261 883 E C -0.373 176.291 176.600 0.107 0.000 0.926 883 E CA -0.145 56.386 56.400 0.219 0.000 0.760 883 E CB 1.140 31.025 29.700 0.308 0.000 1.133 883 E HN 0.635 nan 8.360 nan 0.000 0.420 884 I N -0.745 119.722 120.570 -0.172 0.000 2.892 884 I HA 0.707 4.879 4.170 0.004 0.000 0.306 884 I C -2.765 173.017 176.117 -0.558 0.000 1.078 884 I CA -2.922 58.230 61.300 -0.247 0.000 1.032 884 I CB 2.811 40.766 38.000 -0.076 0.000 1.229 884 I HN -0.019 nan 8.210 nan 0.000 0.435 885 P HA 0.332 nan 4.420 nan 0.000 0.282 885 P C -1.048 176.189 177.300 -0.106 0.000 1.259 885 P CA -0.427 62.607 63.100 -0.110 0.000 0.826 885 P CB 2.228 33.884 31.700 -0.073 0.000 1.064 886 V N 3.353 123.232 119.914 -0.059 0.000 2.482 886 V HA 0.351 4.473 4.120 0.004 0.000 0.295 886 V C 0.476 176.622 176.094 0.086 0.000 1.026 886 V CA -0.674 61.595 62.300 -0.051 0.000 0.856 886 V CB 1.253 32.990 31.823 -0.143 0.000 1.001 886 V HN 0.449 nan 8.190 nan 0.000 0.424 887 I N 2.152 122.827 120.570 0.176 0.000 2.577 887 I HA 0.743 4.916 4.170 0.004 0.000 0.305 887 I C -0.168 176.289 176.117 0.566 0.000 0.986 887 I CA -0.768 60.754 61.300 0.370 0.000 1.189 887 I CB 1.674 39.914 38.000 0.400 0.000 1.355 887 I HN 0.668 nan 8.210 nan 0.000 0.476 888 K N 3.658 124.345 120.400 0.479 0.000 2.274 888 K HA 0.403 4.725 4.320 0.004 0.000 0.262 888 K C 0.084 176.738 176.600 0.089 0.000 0.961 888 K CA -0.747 55.746 56.287 0.343 0.000 0.833 888 K CB 2.663 35.240 32.500 0.128 0.000 1.102 888 K HN 0.636 nan 8.250 nan 0.000 0.436 889 I N 2.195 122.436 120.570 -0.549 0.000 2.567 889 I HA -0.197 3.975 4.170 0.004 0.000 0.257 889 I C 2.006 177.933 176.117 -0.317 0.000 1.184 889 I CA 1.406 62.287 61.300 -0.697 0.000 1.451 889 I CB -0.294 36.761 38.000 -1.574 0.000 1.089 889 I HN 0.935 nan 8.210 nan 0.000 0.441 890 E N -0.395 119.641 120.200 -0.274 0.000 2.333 890 E HA -0.159 4.193 4.350 0.004 0.000 0.198 890 E C 1.638 178.134 176.600 -0.174 0.000 1.007 890 E CA 1.029 57.321 56.400 -0.180 0.000 0.845 890 E CB 0.073 29.698 29.700 -0.126 0.000 0.766 890 E HN 0.485 nan 8.360 nan 0.000 0.507 891 S N -0.558 114.954 115.700 -0.313 0.000 2.556 891 S HA 0.169 4.642 4.470 0.004 0.000 0.216 891 S C -0.446 173.608 174.600 -0.910 0.000 0.970 891 S CA -0.065 57.805 58.200 -0.550 0.000 0.912 891 S CB 0.175 62.867 63.200 -0.847 0.000 0.790 891 S HN 0.114 nan 8.310 nan 0.000 0.504 892 F N -0.323 119.505 119.950 -0.203 0.000 2.650 892 F HA 0.617 5.147 4.527 0.005 0.000 0.320 892 F C -0.493 175.169 175.800 -0.230 0.000 1.091 892 F CA -1.301 56.553 58.000 -0.244 0.000 0.962 892 F CB 1.077 39.869 39.000 -0.347 0.000 1.363 892 F HN -0.376 nan 8.300 nan 0.000 0.482 893 V N 2.264 122.178 119.914 -0.001 0.000 2.448 893 V HA 0.454 4.576 4.120 0.004 0.000 0.295 893 V C -0.549 175.471 176.094 -0.123 0.000 1.025 893 V CA -0.896 61.342 62.300 -0.104 0.000 0.859 893 V CB 1.534 33.301 31.823 -0.095 0.000 0.988 893 V HN 0.530 nan 8.190 nan 0.000 0.431 894 V N 4.196 123.991 119.914 -0.199 0.000 2.546 894 V HA 0.376 4.499 4.120 0.004 0.000 0.284 894 V C 0.159 176.175 176.094 -0.129 0.000 1.050 894 V CA -0.262 61.927 62.300 -0.184 0.000 0.981 894 V CB 1.384 33.024 31.823 -0.305 0.000 0.990 894 V HN 0.974 nan 8.190 nan 0.000 0.474 895 E N 3.174 123.331 120.200 -0.072 0.000 2.218 895 E HA 0.203 4.556 4.350 0.004 0.000 0.263 895 E C -1.006 175.597 176.600 0.005 0.000 0.879 895 E CA -0.661 55.714 56.400 -0.043 0.000 0.762 895 E CB 1.345 31.020 29.700 -0.040 0.000 1.166 895 E HN 0.798 nan 8.360 nan 0.000 0.415 896 D N 5.296 125.705 120.400 0.014 0.000 2.371 896 D HA 0.032 4.675 4.640 0.004 0.000 0.256 896 D C 1.239 177.567 176.300 0.047 0.000 1.193 896 D CA 0.028 54.057 54.000 0.047 0.000 0.881 896 D CB 0.862 41.687 40.800 0.042 0.000 1.143 896 D HN 0.628 nan 8.370 nan 0.000 0.473 897 I N 3.253 123.865 120.570 0.071 0.000 2.493 897 I HA -0.237 3.936 4.170 0.004 0.000 0.254 897 I C 2.245 178.395 176.117 0.056 0.000 1.160 897 I CA 0.649 61.995 61.300 0.077 0.000 1.445 897 I CB -0.051 38.016 38.000 0.112 0.000 1.086 897 I HN 0.422 nan 8.210 nan 0.000 0.433 898 A N 0.778 123.627 122.820 0.048 0.000 1.878 898 A HA -0.132 4.190 4.320 0.004 0.000 0.213 898 A C 2.396 179.997 177.584 0.028 0.000 1.192 898 A CA 1.864 53.923 52.037 0.037 0.000 0.619 898 A CB -0.790 18.232 19.000 0.036 0.000 0.837 898 A HN 0.446 nan 8.150 nan 0.000 0.446 899 T N -5.211 109.358 114.554 0.025 0.000 3.037 899 T HA 0.403 4.756 4.350 0.004 0.000 0.252 899 T C 1.514 176.220 174.700 0.009 0.000 1.073 899 T CA 1.223 63.332 62.100 0.015 0.000 1.091 899 T CB 0.309 69.185 68.868 0.013 0.000 0.935 899 T HN 1.694 nan 8.240 nan 0.000 0.488 900 G N 0.935 109.740 108.800 0.010 0.000 2.195 900 G HA2 -0.244 3.719 3.960 0.004 0.000 0.246 900 G HA3 -0.244 3.719 3.960 0.004 0.000 0.246 900 G C 0.131 175.022 174.900 -0.014 0.000 0.984 900 G CA -0.068 45.032 45.100 0.001 0.000 0.633 900 G HN 0.743 nan 8.290 nan 0.000 0.525 901 V N 1.893 121.797 119.914 -0.016 0.000 2.599 901 V HA 0.273 4.396 4.120 0.004 0.000 0.300 901 V C 0.784 176.844 176.094 -0.056 0.000 1.034 901 V CA 0.694 62.973 62.300 -0.035 0.000 1.115 901 V CB 1.156 32.962 31.823 -0.029 0.000 0.934 901 V HN 0.513 nan 8.190 nan 0.000 0.485 902 Q N 2.742 122.492 119.800 -0.083 0.000 2.274 902 Q HA 0.599 4.942 4.340 0.004 0.000 0.260 902 Q C -0.633 175.255 176.000 -0.186 0.000 0.974 902 Q CA -0.551 55.180 55.803 -0.120 0.000 0.876 902 Q CB 2.124 30.797 28.738 -0.108 0.000 1.297 902 Q HN 0.789 nan 8.270 nan 0.000 0.446 903 T N 2.042 116.433 114.554 -0.271 0.000 2.881 903 T HA 0.462 4.815 4.350 0.004 0.000 0.290 903 T C -0.558 173.793 174.700 -0.582 0.000 1.000 903 T CA -0.675 61.146 62.100 -0.465 0.000 0.978 903 T CB 0.710 69.204 68.868 -0.622 0.000 0.997 903 T HN 0.338 nan 8.240 nan 0.000 0.443 904 L N 3.791 124.673 121.223 -0.569 0.000 2.264 904 L HA 0.497 4.839 4.340 0.004 0.000 0.287 904 L C -0.980 175.551 176.870 -0.565 0.000 1.039 904 L CA -0.882 53.682 54.840 -0.459 0.000 0.829 904 L CB 0.153 42.042 42.059 -0.283 0.000 1.211 904 L HN 0.621 nan 8.230 nan 0.000 0.427 905 Y N 0.957 121.049 120.300 -0.347 0.000 2.387 905 Y HA 0.256 4.808 4.550 0.003 0.000 0.330 905 Y C 1.125 176.850 175.900 -0.292 0.000 1.133 905 Y CA -0.237 57.659 58.100 -0.341 0.000 1.152 905 Y CB 2.075 40.246 38.460 -0.480 0.000 1.215 905 Y HN 0.464 nan 8.280 nan 0.000 0.466 906 S N 0.457 116.123 115.700 -0.057 0.000 2.514 906 S HA 0.256 4.729 4.470 0.004 0.000 0.223 906 S C -0.120 174.418 174.600 -0.104 0.000 1.046 906 S CA 0.111 58.257 58.200 -0.090 0.000 0.914 906 S CB 0.166 63.331 63.200 -0.059 0.000 0.807 906 S HN 0.519 nan 8.310 nan 0.000 0.497 907 K N -0.553 119.801 120.400 -0.076 0.000 2.427 907 K HA 0.237 4.560 4.320 0.004 0.000 0.252 907 K C -0.828 175.733 176.600 -0.065 0.000 0.931 907 K CA -0.568 55.686 56.287 -0.055 0.000 0.793 907 K CB 1.297 33.809 32.500 0.020 0.000 1.211 907 K HN 0.162 nan 8.250 nan 0.000 0.426 908 W N 2.845 124.090 121.300 -0.092 0.000 2.480 908 W HA -0.175 4.485 4.660 0.001 0.000 0.257 908 W C 1.674 178.131 176.519 -0.103 0.000 1.235 908 W CA 0.872 58.096 57.345 -0.203 0.000 1.218 908 W CB 0.161 29.361 29.460 -0.434 0.000 1.131 908 W HN 0.621 nan 8.180 nan 0.000 0.606 909 K N -0.606 119.903 120.400 0.182 0.000 2.103 909 K HA -0.096 4.227 4.320 0.004 0.000 0.204 909 K C 1.058 177.711 176.600 0.089 0.000 1.052 909 K CA 1.583 57.964 56.287 0.157 0.000 0.945 909 K CB -0.531 32.049 32.500 0.133 0.000 0.722 909 K HN 0.038 nan 8.250 nan 0.000 0.443 910 D N 0.361 120.751 120.400 -0.018 0.000 2.347 910 D HA -0.065 4.577 4.640 0.004 0.000 0.215 910 D C -0.171 175.811 176.300 -0.530 0.000 0.976 910 D CA 0.408 54.303 54.000 -0.174 0.000 0.884 910 D CB -0.041 40.787 40.800 0.046 0.000 0.915 910 D HN 0.102 nan 8.370 nan 0.000 0.526 911 F N 2.370 121.899 119.950 -0.703 0.000 2.405 911 F HA 0.147 4.676 4.527 0.003 0.000 0.358 911 F C -0.097 175.562 175.800 -0.235 0.000 1.151 911 F CA -1.290 56.181 58.000 -0.882 0.000 1.161 911 F CB -0.671 37.783 39.000 -0.911 0.000 1.245 911 F HN -0.097 nan 8.300 nan 0.000 0.545 912 H N 7.324 126.571 119.070 0.294 0.000 2.726 912 H HA 0.224 4.783 4.556 0.004 0.000 0.244 912 H C -0.324 175.059 175.328 0.092 0.000 1.669 912 H CA -0.537 55.577 56.048 0.109 0.000 1.293 912 H CB -0.169 29.653 29.762 0.100 0.000 1.640 912 H HN 0.386 nan 8.280 nan 0.000 0.553 913 F N -1.442 118.377 119.950 -0.217 0.000 2.525 913 F HA 0.364 4.893 4.527 0.002 0.000 0.346 913 F C 0.488 176.208 175.800 -0.132 0.000 1.072 913 F CA -1.970 55.899 58.000 -0.219 0.000 1.033 913 F CB 0.697 39.388 39.000 -0.514 0.000 1.324 913 F HN 0.085 nan 8.300 nan 0.000 0.491 914 E N 1.760 121.876 120.200 -0.141 0.000 2.081 914 E HA 0.067 4.420 4.350 0.004 0.000 0.270 914 E C -1.004 175.323 176.600 -0.456 0.000 1.180 914 E CA -0.234 56.031 56.400 -0.226 0.000 0.926 914 E CB 0.189 29.850 29.700 -0.065 0.000 1.035 914 E HN 0.534 nan 8.360 nan 0.000 0.418 915 K N 5.327 125.340 120.400 -0.646 0.000 2.276 915 K HA 0.304 4.627 4.320 0.004 0.000 0.285 915 K C -0.097 176.323 176.600 -0.299 0.000 1.062 915 K CA -0.204 55.694 56.287 -0.648 0.000 0.918 915 K CB 0.915 33.045 32.500 -0.616 0.000 1.055 915 K HN 0.474 nan 8.250 nan 0.000 0.477 916 I N 5.385 125.841 120.570 -0.191 0.000 2.339 916 I HA 0.223 4.396 4.170 0.004 0.000 0.290 916 I C -2.198 173.855 176.117 -0.106 0.000 0.994 916 I CA -2.822 58.408 61.300 -0.116 0.000 1.191 916 I CB 1.418 39.384 38.000 -0.057 0.000 1.343 916 I HN 0.264 nan 8.210 nan 0.000 0.458 917 P HA -0.082 nan 4.420 nan 0.000 0.265 917 P C -0.455 176.857 177.300 0.021 0.000 1.187 917 P CA -0.031 63.036 63.100 -0.056 0.000 0.766 917 P CB 0.322 31.992 31.700 -0.049 0.000 0.820 918 F N 3.080 122.949 119.950 -0.135 0.000 2.496 918 F HA 0.289 4.818 4.527 0.002 0.000 0.344 918 F C 0.307 176.065 175.800 -0.071 0.000 1.155 918 F CA 0.053 57.983 58.000 -0.117 0.000 1.302 918 F CB 0.224 39.152 39.000 -0.120 0.000 1.159 918 F HN 0.216 nan 8.300 nan 0.000 0.595 919 D N 6.205 126.197 120.400 -0.680 0.000 2.890 919 D HA 0.259 4.901 4.640 0.004 0.000 0.233 919 D C -2.383 173.464 176.300 -0.756 0.000 1.306 919 D CA -1.579 52.069 54.000 -0.586 0.000 0.929 919 D CB 2.602 43.247 40.800 -0.258 0.000 1.512 919 D HN 0.153 nan 8.370 nan 0.000 0.568 920 P HA -0.111 nan 4.420 nan 0.000 0.215 920 P C 1.225 178.430 177.300 -0.159 0.000 1.157 920 P CA 1.815 64.737 63.100 -0.296 0.000 0.868 920 P CB 0.231 31.959 31.700 0.046 0.000 0.788 921 A N 0.125 122.873 122.820 -0.120 0.000 1.971 921 A HA -0.328 3.994 4.320 0.004 0.000 0.222 921 A C 2.130 179.672 177.584 -0.069 0.000 1.182 921 A CA 2.159 54.156 52.037 -0.067 0.000 0.649 921 A CB -1.422 17.539 19.000 -0.065 0.000 0.818 921 A HN 0.253 nan 8.150 nan 0.000 0.458 922 E N -0.797 119.330 120.200 -0.121 0.000 2.118 922 E HA -0.147 4.206 4.350 0.004 0.000 0.195 922 E C 0.883 177.450 176.600 -0.055 0.000 0.992 922 E CA 0.908 57.258 56.400 -0.084 0.000 0.804 922 E CB -0.206 29.432 29.700 -0.102 0.000 0.741 922 E HN 0.729 nan 8.360 nan 0.000 0.458 923 M N 0.000 119.542 119.600 -0.096 0.000 2.572 923 M HA 0.000 4.482 4.480 0.004 0.000 0.227 923 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 923 M CB 0.000 32.495 32.600 -0.175 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411