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 3og8_1_A DATA FIRST_RESID 803 DATA SEQUENCE KENKKLLCRK CKALACYTAD VRVIEESHYT VLGDAFKECF VSRPHPKPKQ DATA SEQUENCE FSSFEKRAKI FCARQNCSHD WGIHVKYKTF EIPVIKIESF VVEDIATGVQ DATA SEQUENCE TLYSKWKDFH FEKIPFDPAE MSKLEH 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 0.000 176.636 176.600 0.059 0.000 0.988 803 K CA 0.000 56.316 56.287 0.048 0.000 0.838 803 K CB 0.000 32.534 32.500 0.056 0.000 1.064 804 E N 1.257 121.495 120.200 0.064 0.000 2.442 804 E HA -0.024 4.324 4.350 -0.002 0.000 0.260 804 E C -0.590 176.059 176.600 0.081 0.000 1.148 804 E CA 0.282 56.720 56.400 0.063 0.000 0.976 804 E CB 0.315 30.053 29.700 0.064 0.000 0.967 804 E HN 0.322 nan 8.360 nan 0.000 0.454 805 N N 1.045 119.786 118.700 0.068 0.000 2.509 805 N HA 0.154 4.893 4.740 -0.002 0.000 0.287 805 N C -1.240 174.335 175.510 0.108 0.000 1.121 805 N CA -0.081 53.018 53.050 0.082 0.000 0.977 805 N CB 0.756 39.266 38.487 0.038 0.000 1.167 805 N HN 0.205 nan 8.380 nan 0.000 0.476 806 K N 1.321 121.799 120.400 0.129 0.000 2.400 806 K HA 0.492 4.811 4.320 -0.002 0.000 0.246 806 K C -0.793 175.884 176.600 0.128 0.000 0.995 806 K CA -0.880 55.480 56.287 0.120 0.000 0.840 806 K CB 1.949 34.522 32.500 0.121 0.000 1.293 806 K HN 0.362 nan 8.250 nan 0.000 0.445 807 K N 0.968 121.400 120.400 0.053 0.000 2.156 807 K HA 0.479 4.797 4.320 -0.002 0.000 0.250 807 K C -1.109 175.395 176.600 -0.160 0.000 0.955 807 K CA -0.979 55.269 56.287 -0.065 0.000 0.855 807 K CB 1.018 33.480 32.500 -0.062 0.000 1.101 807 K HN 0.117 nan 8.250 nan 0.000 0.434 808 L N 3.107 124.171 121.223 -0.266 0.000 2.325 808 L HA 0.433 4.772 4.340 -0.002 0.000 0.281 808 L C -0.873 175.893 176.870 -0.173 0.000 1.004 808 L CA -0.190 54.470 54.840 -0.300 0.000 0.823 808 L CB 1.180 42.886 42.059 -0.589 0.000 1.236 808 L HN 0.413 nan 8.230 nan 0.000 0.415 809 L N 2.061 123.266 121.223 -0.030 0.000 2.331 809 L HA 0.510 4.848 4.340 -0.002 0.000 0.275 809 L C 0.064 177.032 176.870 0.163 0.000 1.022 809 L CA -0.770 54.102 54.840 0.052 0.000 0.812 809 L CB 1.888 43.952 42.059 0.008 0.000 1.257 809 L HN 0.592 nan 8.230 nan 0.000 0.435 810 C N 1.860 121.282 119.300 0.203 0.000 2.634 810 C HA 0.060 4.519 4.460 -0.002 0.000 0.418 810 C C 2.013 177.014 174.990 0.018 0.000 1.373 810 C CA -0.203 58.937 59.018 0.203 0.000 1.756 810 C CB 0.140 28.186 27.740 0.509 0.000 2.589 810 C HN 0.928 nan 8.230 nan 0.000 0.602 811 R N 2.604 123.026 120.500 -0.129 0.000 2.115 811 R HA -0.076 4.263 4.340 -0.002 0.000 0.230 811 R C 2.256 178.387 176.300 -0.281 0.000 1.111 811 R CA 1.871 57.845 56.100 -0.210 0.000 0.976 811 R CB -0.112 30.048 30.300 -0.234 0.000 0.870 811 R HN 0.862 nan 8.270 nan 0.000 0.445 812 K N -0.630 119.513 120.400 -0.428 0.000 2.044 812 K HA -0.088 4.230 4.320 -0.002 0.000 0.204 812 K C 1.814 178.344 176.600 -0.117 0.000 1.045 812 K CA 1.468 57.558 56.287 -0.328 0.000 0.951 812 K CB 0.048 32.306 32.500 -0.403 0.000 0.738 812 K HN 0.443 nan 8.250 nan 0.000 0.443 813 C N -0.244 119.037 119.300 -0.032 0.000 2.912 813 C HA 0.410 4.869 4.460 -0.002 0.000 0.274 813 C C 0.345 175.352 174.990 0.028 0.000 1.248 813 C CA -0.507 58.518 59.018 0.011 0.000 1.694 813 C CB -0.059 27.710 27.740 0.048 0.000 2.024 813 C HN 0.448 nan 8.230 nan 0.000 0.605 814 K N 0.350 120.771 120.400 0.036 0.000 3.129 814 K HA -0.169 4.150 4.320 -0.002 0.000 0.273 814 K C 0.333 176.974 176.600 0.070 0.000 1.123 814 K CA 0.739 57.049 56.287 0.037 0.000 0.800 814 K CB -1.880 30.622 32.500 0.003 0.000 1.238 814 K HN 0.877 nan 8.250 nan 0.000 0.492 815 A N 0.880 123.777 122.820 0.129 0.000 2.316 815 A HA 0.477 4.796 4.320 -0.002 0.000 0.284 815 A C 0.238 177.911 177.584 0.149 0.000 1.115 815 A CA -0.621 51.499 52.037 0.139 0.000 0.812 815 A CB 0.654 19.761 19.000 0.179 0.000 1.064 815 A HN 0.315 nan 8.150 nan 0.000 0.489 816 L N 2.112 123.390 121.223 0.091 0.000 2.540 816 L HA 0.360 4.699 4.340 -0.002 0.000 0.276 816 L C 0.957 177.882 176.870 0.092 0.000 1.212 816 L CA 1.316 56.168 54.840 0.020 0.000 0.893 816 L CB 0.408 42.449 42.059 -0.031 0.000 1.138 816 L HN 0.808 nan 8.230 nan 0.000 0.491 817 A N 4.736 127.564 122.820 0.013 0.000 1.944 817 A HA 0.419 4.737 4.320 -0.002 0.000 0.209 817 A C 0.758 178.390 177.584 0.079 0.000 1.328 817 A CA 0.787 52.885 52.037 0.101 0.000 0.693 817 A CB -0.359 18.525 19.000 -0.193 0.000 0.994 817 A HN 1.055 nan 8.150 nan 0.000 0.485 818 C N -4.948 114.203 119.300 -0.248 0.000 3.260 818 C HA 0.751 5.209 4.460 -0.002 0.000 0.366 818 C C -1.485 173.197 174.990 -0.514 0.000 1.537 818 C CA -1.578 57.253 59.018 -0.312 0.000 1.160 818 C CB -0.153 27.360 27.740 -0.378 0.000 1.760 818 C HN 0.440 nan 8.230 nan 0.000 0.432 819 Y N 0.324 120.558 120.300 -0.110 0.000 2.509 819 Y HA 0.523 5.072 4.550 -0.002 0.000 0.341 819 Y C 1.898 177.734 175.900 -0.105 0.000 1.038 819 Y CA 0.175 58.224 58.100 -0.085 0.000 1.089 819 Y CB 2.041 40.482 38.460 -0.031 0.000 1.241 819 Y HN 0.897 nan 8.280 nan 0.000 0.468 820 T N -2.440 112.154 114.554 0.066 0.000 3.007 820 T HA -0.147 4.202 4.350 -0.002 0.000 0.270 820 T C 1.802 176.566 174.700 0.107 0.000 1.107 820 T CA 1.036 63.129 62.100 -0.011 0.000 1.118 820 T CB -0.293 68.477 68.868 -0.164 0.000 0.889 820 T HN 0.716 nan 8.240 nan 0.000 0.506 821 A N 2.136 125.026 122.820 0.116 0.000 2.015 821 A HA -0.042 4.277 4.320 -0.002 0.000 0.219 821 A C 1.918 179.542 177.584 0.068 0.000 1.163 821 A CA 1.296 53.386 52.037 0.087 0.000 0.646 821 A CB -0.353 18.670 19.000 0.038 0.000 0.806 821 A HN 0.518 nan 8.150 nan 0.000 0.448 822 D N -0.493 119.946 120.400 0.065 0.000 2.340 822 D HA 0.183 4.822 4.640 -0.002 0.000 0.217 822 D C -0.155 176.142 176.300 -0.005 0.000 1.081 822 D CA 0.140 54.156 54.000 0.026 0.000 0.842 822 D CB 0.411 41.228 40.800 0.028 0.000 0.934 822 D HN 0.148 nan 8.370 nan 0.000 0.511 823 V N 2.018 121.956 119.914 0.040 0.000 2.498 823 V HA 0.254 4.373 4.120 -0.002 0.000 0.279 823 V C 0.439 176.577 176.094 0.075 0.000 1.048 823 V CA -0.359 61.978 62.300 0.062 0.000 0.967 823 V CB 1.562 33.493 31.823 0.180 0.000 0.988 823 V HN -0.063 nan 8.190 nan 0.000 0.473 824 R N 3.188 123.703 120.500 0.024 0.000 2.621 824 R HA 0.622 4.960 4.340 -0.002 0.000 0.292 824 R C -1.277 174.932 176.300 -0.152 0.000 0.969 824 R CA -0.706 55.394 56.100 0.001 0.000 0.887 824 R CB 2.071 32.447 30.300 0.127 0.000 1.180 824 R HN 0.465 nan 8.270 nan 0.000 0.450 825 V N 4.427 124.177 119.914 -0.274 0.000 2.427 825 V HA 0.500 4.618 4.120 -0.002 0.000 0.286 825 V C 0.625 176.514 176.094 -0.341 0.000 1.034 825 V CA -0.675 61.269 62.300 -0.594 0.000 0.893 825 V CB 1.598 32.971 31.823 -0.750 0.000 0.982 825 V HN 0.548 nan 8.190 nan 0.000 0.452 826 I N 3.307 123.651 120.570 -0.377 0.000 2.354 826 I HA 0.368 4.536 4.170 -0.002 0.000 0.292 826 I C 0.666 176.662 176.117 -0.202 0.000 0.989 826 I CA -0.361 60.798 61.300 -0.235 0.000 1.188 826 I CB 1.295 39.096 38.000 -0.331 0.000 1.342 826 I HN 0.796 nan 8.210 nan 0.000 0.457 827 E N 3.956 124.073 120.200 -0.138 0.000 2.539 827 E HA -0.272 4.077 4.350 -0.002 0.000 0.253 827 E C -0.076 176.419 176.600 -0.174 0.000 1.145 827 E CA 0.618 56.948 56.400 -0.117 0.000 0.738 827 E CB -0.915 28.737 29.700 -0.080 0.000 1.308 827 E HN 0.758 nan 8.360 nan 0.000 0.409 828 E N -2.711 117.355 120.200 -0.223 0.000 3.253 828 E HA -0.314 4.034 4.350 -0.002 0.000 0.284 828 E C 0.686 177.125 176.600 -0.268 0.000 0.958 828 E CA 1.580 57.837 56.400 -0.238 0.000 0.917 828 E CB -1.658 27.958 29.700 -0.139 0.000 1.466 828 E HN 0.656 nan 8.360 nan 0.000 0.455 829 S N -2.691 112.782 115.700 -0.380 0.000 2.648 829 S HA 0.107 4.576 4.470 -0.002 0.000 0.270 829 S C 0.365 174.690 174.600 -0.459 0.000 1.082 829 S CA -0.523 57.458 58.200 -0.365 0.000 1.116 829 S CB 0.381 63.346 63.200 -0.392 0.000 1.040 829 S HN 0.251 nan 8.310 nan 0.000 0.572 830 H N 0.600 119.520 119.070 -0.249 0.000 2.499 830 H HA 0.604 5.158 4.556 -0.003 0.000 0.340 830 H C -1.573 173.428 175.328 -0.544 0.000 1.148 830 H CA -0.372 55.569 56.048 -0.179 0.000 1.215 830 H CB 0.868 30.652 29.762 0.037 0.000 1.529 830 H HN 0.250 nan 8.280 nan 0.000 0.510 831 Y N 0.105 120.193 120.300 -0.354 0.000 2.391 831 Y HA 0.309 4.858 4.550 -0.001 0.000 0.341 831 Y C 0.798 176.516 175.900 -0.303 0.000 0.965 831 Y CA -0.527 57.277 58.100 -0.492 0.000 1.067 831 Y CB 2.294 40.091 38.460 -1.104 0.000 1.199 831 Y HN 0.533 nan 8.280 nan 0.000 0.450 832 T N 1.739 116.209 114.554 -0.141 0.000 2.910 832 T HA 0.829 5.178 4.350 -0.002 0.000 0.287 832 T C -1.578 173.052 174.700 -0.117 0.000 1.050 832 T CA -0.603 61.416 62.100 -0.135 0.000 1.011 832 T CB 1.100 69.860 68.868 -0.180 0.000 1.195 832 T HN 0.327 nan 8.240 nan 0.000 0.540 833 V N 3.394 123.212 119.914 -0.160 0.000 2.531 833 V HA 0.491 4.609 4.120 -0.002 0.000 0.301 833 V C -0.098 175.959 176.094 -0.061 0.000 1.034 833 V CA -0.911 61.228 62.300 -0.267 0.000 0.865 833 V CB 1.463 32.743 31.823 -0.905 0.000 0.995 833 V HN 0.768 nan 8.190 nan 0.000 0.424 834 L N 3.821 125.037 121.223 -0.011 0.000 2.418 834 L HA 0.868 5.207 4.340 -0.002 0.000 0.265 834 L C 0.830 177.767 176.870 0.113 0.000 1.143 834 L CA 0.195 55.074 54.840 0.065 0.000 0.809 834 L CB 1.184 43.260 42.059 0.029 0.000 1.124 834 L HN 0.973 nan 8.230 nan 0.000 0.456 835 G N 1.384 110.276 108.800 0.152 0.000 2.640 835 G HA2 -0.124 3.834 3.960 -0.002 0.000 0.686 835 G HA3 -0.124 3.834 3.960 -0.002 0.000 0.686 835 G C -0.333 174.705 174.900 0.230 0.000 1.229 835 G CA -0.634 44.572 45.100 0.178 0.000 0.796 835 G HN 0.674 nan 8.290 nan 0.000 0.654 836 D N 0.447 120.953 120.400 0.176 0.000 2.305 836 D HA 0.098 4.736 4.640 -0.002 0.000 0.206 836 D C 2.594 178.985 176.300 0.152 0.000 0.974 836 D CA 1.125 55.217 54.000 0.153 0.000 0.871 836 D CB 0.258 41.119 40.800 0.102 0.000 0.947 836 D HN 0.690 nan 8.370 nan 0.000 0.516 837 A N 1.060 123.986 122.820 0.175 0.000 1.902 837 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 837 A C 1.951 179.670 177.584 0.224 0.000 1.181 837 A CA 0.867 53.008 52.037 0.173 0.000 0.623 837 A CB -0.916 18.195 19.000 0.185 0.000 0.818 837 A HN 0.226 nan 8.150 nan 0.000 0.443 838 F N 0.988 121.032 119.950 0.157 0.000 2.202 838 F HA -0.133 4.392 4.527 -0.004 0.000 0.301 838 F C 1.906 177.857 175.800 0.252 0.000 1.082 838 F CA 1.855 59.994 58.000 0.231 0.000 1.313 838 F CB -0.244 38.913 39.000 0.262 0.000 1.024 838 F HN 0.168 nan 8.300 nan 0.000 0.495 839 K N 0.132 120.530 120.400 -0.004 0.000 2.280 839 K HA -0.172 4.146 4.320 -0.002 0.000 0.202 839 K C 1.723 178.009 176.600 -0.522 0.000 1.047 839 K CA 1.552 57.595 56.287 -0.407 0.000 0.942 839 K CB -0.226 32.176 32.500 -0.162 0.000 0.739 839 K HN 0.429 nan 8.250 nan 0.000 0.457 840 E N -0.280 119.781 120.200 -0.231 0.000 2.358 840 E HA -0.094 4.254 4.350 -0.002 0.000 0.195 840 E C 1.487 177.995 176.600 -0.154 0.000 1.010 840 E CA 0.584 56.885 56.400 -0.166 0.000 0.856 840 E CB 0.096 29.769 29.700 -0.045 0.000 0.795 840 E HN 0.336 nan 8.360 nan 0.000 0.504 841 C N 0.396 119.612 119.300 -0.139 0.000 2.514 841 C HA 0.140 4.599 4.460 -0.002 0.000 0.271 841 C C 0.683 175.680 174.990 0.012 0.000 1.399 841 C CA -0.470 58.574 59.018 0.043 0.000 1.765 841 C CB -1.315 26.591 27.740 0.278 0.000 1.893 841 C HN 0.297 nan 8.230 nan 0.000 0.531 842 F N -0.237 119.589 119.950 -0.206 0.000 2.613 842 F HA 0.782 5.308 4.527 -0.001 0.000 0.314 842 F C -0.748 174.969 175.800 -0.139 0.000 1.075 842 F CA -1.369 56.484 58.000 -0.245 0.000 0.945 842 F CB 0.976 39.903 39.000 -0.122 0.000 1.310 842 F HN -0.141 nan 8.300 nan 0.000 0.467 843 V N -0.069 119.925 119.914 0.133 0.000 2.815 843 V HA 0.819 4.937 4.120 -0.002 0.000 0.314 843 V C -0.483 175.812 176.094 0.335 0.000 1.064 843 V CA -0.515 61.844 62.300 0.099 0.000 0.952 843 V CB 1.064 32.908 31.823 0.034 0.000 1.020 843 V HN 1.124 nan 8.190 nan 0.000 0.439 844 S N 3.285 119.121 115.700 0.228 0.000 2.509 844 S HA 0.832 5.301 4.470 -0.002 0.000 0.297 844 S C -0.475 174.234 174.600 0.182 0.000 1.118 844 S CA -0.756 57.584 58.200 0.233 0.000 1.074 844 S CB 1.154 64.433 63.200 0.133 0.000 1.038 844 S HN 0.926 nan 8.310 nan 0.000 0.498 845 R N 2.549 123.182 120.500 0.223 0.000 2.566 845 R HA 0.409 4.748 4.340 -0.002 0.000 0.271 845 R C -3.006 173.397 176.300 0.172 0.000 1.071 845 R CA -1.927 54.286 56.100 0.189 0.000 0.915 845 R CB 1.904 32.339 30.300 0.225 0.000 1.228 845 R HN 0.426 nan 8.270 nan 0.000 0.449 846 P HA -0.192 nan 4.420 nan 0.000 0.257 846 P C -0.917 176.471 177.300 0.148 0.000 1.153 846 P CA 0.729 63.903 63.100 0.122 0.000 0.762 846 P CB 0.223 31.972 31.700 0.082 0.000 0.743 847 H N 7.259 126.382 119.070 0.088 0.000 2.722 847 H HA 0.072 4.627 4.556 -0.003 0.000 0.328 847 H C -1.113 174.260 175.328 0.074 0.000 1.067 847 H CA -1.706 54.394 56.048 0.087 0.000 1.447 847 H CB 0.875 30.686 29.762 0.082 0.000 1.469 847 H HN 0.348 nan 8.280 nan 0.000 0.544 848 P HA -0.136 nan 4.420 nan 0.000 0.215 848 P C -0.294 177.143 177.300 0.229 0.000 1.157 848 P CA 1.387 64.564 63.100 0.128 0.000 0.868 848 P CB 0.311 32.034 31.700 0.038 0.000 0.788 849 K N 0.781 121.429 120.400 0.413 0.000 2.459 849 K HA 0.412 4.730 4.320 -0.002 0.000 0.218 849 K C -2.480 174.196 176.600 0.126 0.000 1.067 849 K CA -2.172 54.269 56.287 0.257 0.000 1.045 849 K CB 0.407 33.026 32.500 0.199 0.000 1.623 849 K HN 0.103 nan 8.250 nan 0.000 0.509 850 P HA 0.029 nan 4.420 nan 0.000 0.266 850 P C -0.704 176.579 177.300 -0.030 0.000 1.195 850 P CA 0.002 63.071 63.100 -0.052 0.000 0.768 850 P CB 0.827 32.541 31.700 0.022 0.000 0.838 851 K N 1.353 121.732 120.400 -0.034 0.000 2.522 851 K HA 0.340 4.659 4.320 -0.002 0.000 0.275 851 K C -1.157 175.464 176.600 0.034 0.000 1.006 851 K CA -0.724 55.595 56.287 0.052 0.000 0.890 851 K CB 2.507 35.086 32.500 0.132 0.000 1.475 851 K HN 0.502 nan 8.250 nan 0.000 0.441 852 Q N 1.794 121.621 119.800 0.046 0.000 2.309 852 Q HA 0.510 4.849 4.340 -0.002 0.000 0.270 852 Q C -1.526 174.475 176.000 0.002 0.000 1.023 852 Q CA -0.650 55.097 55.803 -0.093 0.000 0.758 852 Q CB 0.802 29.499 28.738 -0.068 0.000 1.247 852 Q HN 0.431 nan 8.270 nan 0.000 0.455 853 F N 1.036 120.997 119.950 0.018 0.000 2.603 853 F HA 0.742 5.270 4.527 0.001 0.000 0.317 853 F C 0.823 176.603 175.800 -0.033 0.000 1.066 853 F CA -0.796 57.210 58.000 0.010 0.000 0.941 853 F CB 0.835 39.855 39.000 0.035 0.000 1.291 853 F HN 0.613 nan 8.300 nan 0.000 0.472 854 S N 0.577 116.369 115.700 0.153 0.000 4.149 854 S HA -0.323 4.146 4.470 -0.002 0.000 0.539 854 S C 1.095 175.583 174.600 -0.186 0.000 1.811 854 S CA 2.086 60.289 58.200 0.004 0.000 4.174 854 S CB -1.781 61.460 63.200 0.068 0.000 0.756 854 S HN 0.861 nan 8.310 nan 0.000 0.470 855 S N 1.026 116.454 115.700 -0.453 0.000 2.578 855 S HA 0.465 4.934 4.470 -0.002 0.000 0.231 855 S C -0.229 174.076 174.600 -0.492 0.000 0.994 855 S CA -0.206 57.731 58.200 -0.437 0.000 0.956 855 S CB 0.072 63.075 63.200 -0.328 0.000 0.870 855 S HN 0.355 nan 8.310 nan 0.000 0.494 856 F N 1.982 121.721 119.950 -0.353 0.000 2.497 856 F HA 0.580 5.105 4.527 -0.003 0.000 0.331 856 F C 0.485 175.968 175.800 -0.530 0.000 1.060 856 F CA -1.799 55.927 58.000 -0.457 0.000 0.989 856 F CB 0.677 39.274 39.000 -0.671 0.000 1.245 856 F HN -0.111 nan 8.300 nan 0.000 0.486 857 E N 1.547 121.675 120.200 -0.119 0.000 2.267 857 E HA 0.132 4.481 4.350 -0.002 0.000 0.248 857 E C -0.945 175.588 176.600 -0.113 0.000 0.899 857 E CA -0.642 55.677 56.400 -0.136 0.000 0.764 857 E CB 0.949 30.623 29.700 -0.044 0.000 1.227 857 E HN 0.507 nan 8.360 nan 0.000 0.421 858 K N 3.815 124.125 120.400 -0.151 0.000 2.395 858 K HA 0.038 4.356 4.320 -0.002 0.000 0.283 858 K C 0.638 177.218 176.600 -0.033 0.000 1.068 858 K CA 0.388 56.632 56.287 -0.072 0.000 1.039 858 K CB 0.427 32.899 32.500 -0.046 0.000 0.924 858 K HN 0.507 nan 8.250 nan 0.000 0.468 859 R N 2.132 122.657 120.500 0.041 0.000 2.250 859 R HA 0.213 4.551 4.340 -0.002 0.000 0.194 859 R C -0.134 176.260 176.300 0.156 0.000 0.927 859 R CA 0.338 56.491 56.100 0.088 0.000 1.052 859 R CB 0.903 31.263 30.300 0.100 0.000 1.055 859 R HN 0.614 nan 8.270 nan 0.000 0.537 860 A N 0.331 123.272 122.820 0.201 0.000 2.536 860 A HA 0.529 4.847 4.320 -0.002 0.000 0.293 860 A C -1.586 176.141 177.584 0.238 0.000 1.119 860 A CA -0.827 51.357 52.037 0.245 0.000 0.654 860 A CB 1.212 20.320 19.000 0.179 0.000 1.291 860 A HN -0.023 nan 8.150 nan 0.000 0.439 861 K N 0.356 120.832 120.400 0.127 0.000 2.208 861 K HA 0.707 5.026 4.320 -0.002 0.000 0.247 861 K C -0.814 175.641 176.600 -0.241 0.000 0.953 861 K CA -0.466 55.757 56.287 -0.107 0.000 0.837 861 K CB 2.075 34.392 32.500 -0.304 0.000 1.131 861 K HN 0.682 nan 8.250 nan 0.000 0.431 862 I N -1.136 119.194 120.570 -0.399 0.000 2.562 862 I HA 0.609 4.778 4.170 -0.002 0.000 0.301 862 I C -1.064 174.682 176.117 -0.618 0.000 1.003 862 I CA -0.849 60.292 61.300 -0.266 0.000 1.127 862 I CB 0.937 38.826 38.000 -0.184 0.000 1.304 862 I HN 0.342 nan 8.210 nan 0.000 0.446 863 F N 3.081 122.976 119.950 -0.092 0.000 2.620 863 F HA 0.459 4.984 4.527 -0.005 0.000 0.320 863 F C 0.165 175.549 175.800 -0.694 0.000 1.069 863 F CA -0.998 56.785 58.000 -0.362 0.000 0.953 863 F CB 1.194 40.052 39.000 -0.236 0.000 1.322 863 F HN 0.605 nan 8.300 nan 0.000 0.479 864 C N 2.031 120.762 119.300 -0.949 0.000 2.590 864 C HA 0.397 4.855 4.460 -0.002 0.000 0.411 864 C C 1.635 176.373 174.990 -0.420 0.000 1.420 864 C CA 0.118 58.468 59.018 -1.114 0.000 1.643 864 C CB -0.928 26.441 27.740 -0.618 0.000 2.528 864 C HN 0.918 nan 8.230 nan 0.000 0.606 865 A N 6.526 129.154 122.820 -0.321 0.000 2.209 865 A HA 0.064 4.382 4.320 -0.002 0.000 0.212 865 A C 1.404 178.928 177.584 -0.099 0.000 1.158 865 A CA 0.621 52.563 52.037 -0.157 0.000 0.742 865 A CB -0.264 18.656 19.000 -0.133 0.000 0.790 865 A HN 0.889 nan 8.150 nan 0.000 0.472 866 R N -0.129 120.321 120.500 -0.083 0.000 2.827 866 R HA 0.020 4.359 4.340 -0.002 0.000 0.269 866 R C 1.247 177.520 176.300 -0.044 0.000 1.048 866 R CA 0.199 56.279 56.100 -0.034 0.000 1.173 866 R CB -0.030 30.274 30.300 0.005 0.000 1.070 866 R HN 0.716 nan 8.270 nan 0.000 0.498 867 Q N 1.268 121.051 119.800 -0.028 0.000 1.706 867 Q HA -0.239 4.099 4.340 -0.002 0.000 0.379 867 Q C 0.543 176.518 176.000 -0.042 0.000 1.032 867 Q CA 2.129 57.913 55.803 -0.032 0.000 0.883 867 Q CB -0.069 28.656 28.738 -0.021 0.000 0.968 867 Q HN 0.493 nan 8.270 nan 0.000 0.403 868 N N -0.221 118.459 118.700 -0.033 0.000 2.314 868 N HA 0.021 4.759 4.740 -0.002 0.000 0.200 868 N C 0.869 176.358 175.510 -0.035 0.000 1.135 868 N CA 0.194 53.221 53.050 -0.038 0.000 0.835 868 N CB -0.040 38.429 38.487 -0.030 0.000 0.989 868 N HN 0.283 nan 8.380 nan 0.000 0.478 869 C N 0.498 119.780 119.300 -0.031 0.000 4.166 869 C HA 0.059 4.518 4.460 -0.002 0.000 0.291 869 C C 1.315 176.295 174.990 -0.016 0.000 1.326 869 C CA 0.658 59.669 59.018 -0.012 0.000 1.755 869 C CB -0.755 26.988 27.740 0.004 0.000 2.155 869 C HN 0.515 nan 8.230 nan 0.000 0.516 870 S N 0.758 116.424 115.700 -0.056 0.000 3.682 870 S HA -0.220 4.249 4.470 -0.002 0.000 0.354 870 S C -0.039 174.609 174.600 0.081 0.000 1.034 870 S CA 0.765 58.926 58.200 -0.066 0.000 1.084 870 S CB -2.227 60.863 63.200 -0.183 0.000 0.903 870 S HN 0.890 nan 8.310 nan 0.000 0.470 871 H N 1.644 120.678 119.070 -0.060 0.000 2.803 871 H HA 0.130 4.683 4.556 -0.006 0.000 0.330 871 H C 0.353 175.707 175.328 0.042 0.000 1.057 871 H CA -0.198 55.870 56.048 0.032 0.000 1.458 871 H CB 0.512 30.323 29.762 0.082 0.000 1.470 871 H HN 0.319 nan 8.280 nan 0.000 0.560 872 D N 4.397 124.659 120.400 -0.230 0.000 2.451 872 D HA -0.135 4.503 4.640 -0.002 0.000 0.254 872 D C -0.000 176.143 176.300 -0.262 0.000 1.204 872 D CA 0.118 53.926 54.000 -0.320 0.000 0.896 872 D CB 0.117 40.773 40.800 -0.239 0.000 1.136 872 D HN 0.496 nan 8.370 nan 0.000 0.499 873 W N 3.489 124.549 121.300 -0.400 0.000 2.907 873 W HA 0.367 5.024 4.660 -0.006 0.000 0.271 873 W C 1.289 177.741 176.519 -0.112 0.000 1.253 873 W CA 0.405 57.604 57.345 -0.243 0.000 1.501 873 W CB -0.006 29.457 29.460 0.006 0.000 1.047 873 W HN 0.640 nan 8.180 nan 0.000 0.610 874 G N 0.236 109.042 108.800 0.010 0.000 2.470 874 G HA2 0.221 4.179 3.960 -0.002 0.000 0.145 874 G HA3 0.221 4.179 3.960 -0.002 0.000 0.145 874 G C -1.116 173.751 174.900 -0.055 0.000 1.223 874 G CA -0.239 44.870 45.100 0.015 0.000 1.058 874 G HN 0.099 nan 8.290 nan 0.000 0.469 875 I N -2.955 117.601 120.570 -0.023 0.000 3.343 875 I HA 0.820 4.988 4.170 -0.002 0.000 0.315 875 I C -1.007 175.086 176.117 -0.041 0.000 1.153 875 I CA -1.161 60.140 61.300 0.002 0.000 0.952 875 I CB 2.554 40.593 38.000 0.064 0.000 1.287 875 I HN 0.635 nan 8.210 nan 0.000 0.472 876 H N 1.718 120.763 119.070 -0.042 0.000 2.589 876 H HA 0.751 5.305 4.556 -0.003 0.000 0.351 876 H C -1.320 173.976 175.328 -0.054 0.000 1.074 876 H CA -0.325 55.697 56.048 -0.043 0.000 1.203 876 H CB 2.273 32.060 29.762 0.043 0.000 1.558 876 H HN 0.706 nan 8.280 nan 0.000 0.522 877 V N 1.692 121.499 119.914 -0.180 0.000 3.156 877 V HA 0.567 4.686 4.120 -0.002 0.000 0.310 877 V C -0.802 175.307 176.094 0.024 0.000 1.234 877 V CA -1.160 61.077 62.300 -0.105 0.000 1.065 877 V CB 2.257 33.863 31.823 -0.362 0.000 1.088 877 V HN 0.678 nan 8.190 nan 0.000 0.451 878 K N 0.889 121.342 120.400 0.088 0.000 2.339 878 K HA 0.514 4.833 4.320 -0.002 0.000 0.264 878 K C -2.140 174.642 176.600 0.303 0.000 0.986 878 K CA -0.568 55.817 56.287 0.163 0.000 0.866 878 K CB 1.262 33.825 32.500 0.104 0.000 1.103 878 K HN 0.859 nan 8.250 nan 0.000 0.441 879 Y N 6.021 126.434 120.300 0.188 0.000 2.363 879 Y HA 0.270 4.820 4.550 -0.001 0.000 0.325 879 Y C -0.237 175.797 175.900 0.224 0.000 0.984 879 Y CA -0.479 57.763 58.100 0.237 0.000 1.248 879 Y CB 0.508 39.142 38.460 0.290 0.000 1.116 879 Y HN 0.935 nan 8.280 nan 0.000 0.470 880 K N 0.598 120.868 120.400 -0.216 0.000 1.844 880 K HA -0.283 4.036 4.320 -0.002 0.000 0.160 880 K C 0.888 177.373 176.600 -0.192 0.000 1.448 880 K CA 2.141 58.268 56.287 -0.267 0.000 0.446 880 K CB -1.421 30.850 32.500 -0.382 0.000 0.635 880 K HN 0.741 nan 8.250 nan 0.000 0.848 881 T N -0.052 114.266 114.554 -0.394 0.000 3.194 881 T HA 0.247 4.595 4.350 -0.002 0.000 0.251 881 T C 0.455 174.817 174.700 -0.563 0.000 1.132 881 T CA 0.320 62.117 62.100 -0.506 0.000 1.028 881 T CB -0.511 67.971 68.868 -0.644 0.000 0.976 881 T HN 0.249 nan 8.240 nan 0.000 0.535 882 F N 0.781 120.776 119.950 0.075 0.000 2.575 882 F HA 0.653 5.179 4.527 -0.002 0.000 0.330 882 F C 0.437 176.321 175.800 0.139 0.000 1.056 882 F CA -1.479 56.604 58.000 0.139 0.000 0.964 882 F CB 1.384 40.522 39.000 0.230 0.000 1.258 882 F HN -0.081 nan 8.300 nan 0.000 0.484 883 E N 2.978 123.409 120.200 0.385 0.000 2.325 883 E HA 0.429 4.777 4.350 -0.002 0.000 0.248 883 E C -1.179 175.600 176.600 0.299 0.000 0.912 883 E CA -0.262 56.331 56.400 0.322 0.000 0.782 883 E CB 2.269 32.167 29.700 0.330 0.000 1.264 883 E HN 0.623 nan 8.360 nan 0.000 0.417 884 I N -0.584 119.971 120.570 -0.024 0.000 2.828 884 I HA 0.708 4.877 4.170 -0.002 0.000 0.302 884 I C -2.848 172.801 176.117 -0.779 0.000 1.101 884 I CA -2.890 58.262 61.300 -0.247 0.000 1.031 884 I CB 2.775 40.696 38.000 -0.133 0.000 1.231 884 I HN 0.069 nan 8.210 nan 0.000 0.427 885 P HA 0.290 nan 4.420 nan 0.000 0.281 885 P C -0.989 176.130 177.300 -0.301 0.000 1.249 885 P CA -0.402 62.408 63.100 -0.483 0.000 0.810 885 P CB 2.163 33.703 31.700 -0.267 0.000 1.008 886 V N 4.210 123.973 119.914 -0.250 0.000 2.409 886 V HA 0.316 4.435 4.120 -0.002 0.000 0.290 886 V C 0.557 176.667 176.094 0.027 0.000 1.017 886 V CA -0.693 61.507 62.300 -0.166 0.000 0.841 886 V CB 1.164 32.804 31.823 -0.304 0.000 1.003 886 V HN 0.446 nan 8.190 nan 0.000 0.426 887 I N 2.299 122.959 120.570 0.150 0.000 2.566 887 I HA 0.694 4.863 4.170 -0.002 0.000 0.303 887 I C -0.053 176.383 176.117 0.532 0.000 0.983 887 I CA -0.698 60.805 61.300 0.339 0.000 1.235 887 I CB 1.504 39.715 38.000 0.351 0.000 1.386 887 I HN 0.671 nan 8.210 nan 0.000 0.494 888 K N 4.013 124.684 120.400 0.451 0.000 2.307 888 K HA 0.344 4.663 4.320 -0.002 0.000 0.263 888 K C 0.226 176.875 176.600 0.080 0.000 0.973 888 K CA -0.718 55.778 56.287 0.348 0.000 0.846 888 K CB 2.489 35.086 32.500 0.161 0.000 1.100 888 K HN 0.661 nan 8.250 nan 0.000 0.438 889 I N 2.606 122.844 120.570 -0.554 0.000 2.315 889 I HA -0.283 3.885 4.170 -0.002 0.000 0.251 889 I C 2.137 178.058 176.117 -0.327 0.000 1.125 889 I CA 1.640 62.441 61.300 -0.832 0.000 1.392 889 I CB -0.325 36.678 38.000 -1.661 0.000 1.065 889 I HN 0.978 nan 8.210 nan 0.000 0.424 890 E N -0.407 119.648 120.200 -0.243 0.000 2.267 890 E HA -0.199 4.149 4.350 -0.002 0.000 0.197 890 E C 1.745 178.275 176.600 -0.117 0.000 0.998 890 E CA 1.349 57.663 56.400 -0.143 0.000 0.830 890 E CB -0.026 29.620 29.700 -0.090 0.000 0.751 890 E HN 0.552 nan 8.360 nan 0.000 0.491 891 S N -0.640 114.951 115.700 -0.181 0.000 2.548 891 S HA 0.159 4.627 4.470 -0.002 0.000 0.215 891 S C -0.163 174.118 174.600 -0.532 0.000 0.976 891 S CA -0.088 57.954 58.200 -0.263 0.000 0.908 891 S CB 0.133 63.047 63.200 -0.476 0.000 0.781 891 S HN 0.121 nan 8.310 nan 0.000 0.519 892 F N 0.277 120.120 119.950 -0.178 0.000 2.613 892 F HA 0.619 5.145 4.527 -0.001 0.000 0.342 892 F C -0.047 175.607 175.800 -0.245 0.000 1.066 892 F CA -1.168 56.685 58.000 -0.245 0.000 1.002 892 F CB 0.835 39.617 39.000 -0.364 0.000 1.319 892 F HN -0.323 nan 8.300 nan 0.000 0.495 893 V N 2.006 121.915 119.914 -0.008 0.000 2.495 893 V HA 0.454 4.573 4.120 -0.002 0.000 0.298 893 V C -0.756 175.250 176.094 -0.146 0.000 1.031 893 V CA -0.878 61.355 62.300 -0.111 0.000 0.871 893 V CB 1.788 33.556 31.823 -0.091 0.000 0.988 893 V HN 0.469 nan 8.190 nan 0.000 0.432 894 V N 4.395 124.175 119.914 -0.224 0.000 2.407 894 V HA 0.447 4.565 4.120 -0.002 0.000 0.278 894 V C 0.020 176.034 176.094 -0.134 0.000 1.037 894 V CA -0.380 61.775 62.300 -0.241 0.000 0.900 894 V CB 1.447 33.038 31.823 -0.387 0.000 0.983 894 V HN 0.973 nan 8.190 nan 0.000 0.459 895 E N 3.728 123.880 120.200 -0.081 0.000 2.218 895 E HA 0.216 4.565 4.350 -0.002 0.000 0.263 895 E C -0.896 175.713 176.600 0.014 0.000 0.879 895 E CA -0.725 55.655 56.400 -0.033 0.000 0.762 895 E CB 1.354 31.038 29.700 -0.028 0.000 1.166 895 E HN 0.747 nan 8.360 nan 0.000 0.415 896 D N 5.612 126.031 120.400 0.031 0.000 2.412 896 D HA -0.019 4.620 4.640 -0.002 0.000 0.257 896 D C 1.177 177.508 176.300 0.052 0.000 1.217 896 D CA 0.149 54.183 54.000 0.057 0.000 0.897 896 D CB 0.692 41.526 40.800 0.057 0.000 1.132 896 D HN 0.645 nan 8.370 nan 0.000 0.493 897 I N 3.154 123.765 120.570 0.068 0.000 2.423 897 I HA -0.249 3.920 4.170 -0.002 0.000 0.254 897 I C 2.046 178.194 176.117 0.051 0.000 1.151 897 I CA 1.071 62.413 61.300 0.070 0.000 1.421 897 I CB -0.078 37.975 38.000 0.089 0.000 1.079 897 I HN 0.435 nan 8.210 nan 0.000 0.431 898 A N -0.201 122.646 122.820 0.045 0.000 2.308 898 A HA 0.075 4.393 4.320 -0.002 0.000 0.217 898 A C 1.755 179.357 177.584 0.030 0.000 1.216 898 A CA 0.950 53.008 52.037 0.035 0.000 0.864 898 A CB -0.433 18.586 19.000 0.033 0.000 0.902 898 A HN 0.467 nan 8.150 nan 0.000 0.499 899 T N -7.018 107.554 114.554 0.030 0.000 3.029 899 T HA 0.411 4.760 4.350 -0.002 0.000 0.256 899 T C 1.469 176.179 174.700 0.017 0.000 0.914 899 T CA 1.026 63.140 62.100 0.023 0.000 0.880 899 T CB 0.168 69.051 68.868 0.024 0.000 1.246 899 T HN 1.554 nan 8.240 nan 0.000 0.523 900 G N 1.444 110.255 108.800 0.018 0.000 2.205 900 G HA2 -0.254 3.704 3.960 -0.002 0.000 0.261 900 G HA3 -0.254 3.704 3.960 -0.002 0.000 0.261 900 G C 0.146 175.044 174.900 -0.002 0.000 0.980 900 G CA -0.007 45.098 45.100 0.009 0.000 0.632 900 G HN 0.820 nan 8.290 nan 0.000 0.533 901 V N 2.202 122.117 119.914 0.001 0.000 2.450 901 V HA 0.256 4.375 4.120 -0.002 0.000 0.281 901 V C 0.776 176.855 176.094 -0.025 0.000 1.019 901 V CA 0.701 62.995 62.300 -0.010 0.000 1.062 901 V CB 0.963 32.787 31.823 0.002 0.000 0.979 901 V HN 0.506 nan 8.190 nan 0.000 0.477 902 Q N 3.342 123.112 119.800 -0.050 0.000 2.245 902 Q HA 0.649 4.987 4.340 -0.002 0.000 0.256 902 Q C -0.472 175.448 176.000 -0.134 0.000 0.942 902 Q CA -0.502 55.251 55.803 -0.084 0.000 0.896 902 Q CB 2.200 30.889 28.738 -0.081 0.000 1.272 902 Q HN 0.748 nan 8.270 nan 0.000 0.442 903 T N 1.623 116.053 114.554 -0.207 0.000 2.916 903 T HA 0.530 4.878 4.350 -0.002 0.000 0.305 903 T C -0.908 173.480 174.700 -0.520 0.000 1.119 903 T CA -0.690 61.195 62.100 -0.358 0.000 1.008 903 T CB 0.967 69.588 68.868 -0.412 0.000 1.129 903 T HN 0.333 nan 8.240 nan 0.000 0.480 904 L N 2.506 123.384 121.223 -0.576 0.000 2.322 904 L HA 0.621 4.959 4.340 -0.002 0.000 0.281 904 L C -1.326 175.143 176.870 -0.669 0.000 1.014 904 L CA -1.008 53.528 54.840 -0.507 0.000 0.815 904 L CB 1.145 43.034 42.059 -0.283 0.000 1.247 904 L HN 0.641 nan 8.230 nan 0.000 0.421 905 Y N 0.359 120.498 120.300 -0.268 0.000 2.429 905 Y HA 0.225 4.773 4.550 -0.003 0.000 0.342 905 Y C 0.919 176.684 175.900 -0.224 0.000 1.004 905 Y CA -0.407 57.548 58.100 -0.241 0.000 1.075 905 Y CB 2.220 40.485 38.460 -0.325 0.000 1.214 905 Y HN 0.573 nan 8.280 nan 0.000 0.455 906 S N 1.603 117.306 115.700 0.006 0.000 2.456 906 S HA 0.216 4.684 4.470 -0.002 0.000 0.224 906 S C 0.093 174.665 174.600 -0.046 0.000 1.035 906 S CA 0.493 58.672 58.200 -0.034 0.000 0.940 906 S CB 0.050 63.243 63.200 -0.011 0.000 0.799 906 S HN 0.615 nan 8.310 nan 0.000 0.508 907 K N -0.678 119.710 120.400 -0.020 0.000 2.422 907 K HA 0.228 4.547 4.320 -0.002 0.000 0.251 907 K C -0.591 175.992 176.600 -0.028 0.000 0.933 907 K CA -0.708 55.575 56.287 -0.007 0.000 0.798 907 K CB 1.101 33.635 32.500 0.056 0.000 1.238 907 K HN 0.182 nan 8.250 nan 0.000 0.428 908 W N 2.014 123.289 121.300 -0.041 0.000 2.325 908 W HA -0.176 4.485 4.660 0.002 0.000 0.299 908 W C 1.696 178.145 176.519 -0.117 0.000 1.215 908 W CA 0.910 58.174 57.345 -0.134 0.000 1.244 908 W CB 0.147 29.439 29.460 -0.280 0.000 1.140 908 W HN 0.464 nan 8.180 nan 0.000 0.523 909 K N 0.069 120.569 120.400 0.166 0.000 2.360 909 K HA -0.135 4.184 4.320 -0.002 0.000 0.201 909 K C 0.882 177.416 176.600 -0.111 0.000 1.046 909 K CA 1.252 57.570 56.287 0.052 0.000 0.945 909 K CB -0.551 32.003 32.500 0.090 0.000 0.750 909 K HN 0.305 nan 8.250 nan 0.000 0.464 910 D N -0.530 119.816 120.400 -0.090 0.000 2.354 910 D HA -0.053 4.585 4.640 -0.002 0.000 0.209 910 D C 0.071 176.164 176.300 -0.345 0.000 1.015 910 D CA 0.052 54.007 54.000 -0.076 0.000 0.867 910 D CB -0.021 40.871 40.800 0.154 0.000 0.933 910 D HN 0.005 nan 8.370 nan 0.000 0.520 911 F N 2.521 122.009 119.950 -0.770 0.000 2.350 911 F HA 0.253 4.779 4.527 -0.001 0.000 0.365 911 F C -0.648 174.834 175.800 -0.531 0.000 1.122 911 F CA -1.354 56.001 58.000 -1.075 0.000 1.139 911 F CB -0.082 38.177 39.000 -1.234 0.000 1.220 911 F HN -0.198 nan 8.300 nan 0.000 0.499 912 H N 7.829 126.865 119.070 -0.057 0.000 2.641 912 H HA 0.468 5.022 4.556 -0.003 0.000 0.295 912 H C -0.626 174.634 175.328 -0.113 0.000 1.070 912 H CA -0.232 55.750 56.048 -0.111 0.000 1.257 912 H CB 0.405 30.157 29.762 -0.018 0.000 1.393 912 H HN 0.508 nan 8.280 nan 0.000 0.464 913 F N -1.293 118.411 119.950 -0.409 0.000 2.754 913 F HA 0.399 4.924 4.527 -0.004 0.000 0.320 913 F C -0.282 175.403 175.800 -0.192 0.000 1.156 913 F CA -1.693 56.115 58.000 -0.320 0.000 0.950 913 F CB 1.164 39.838 39.000 -0.543 0.000 1.388 913 F HN 0.263 nan 8.300 nan 0.000 0.485 914 E N 1.623 121.736 120.200 -0.145 0.000 2.238 914 E HA 0.105 4.454 4.350 -0.002 0.000 0.264 914 E C -1.011 175.310 176.600 -0.465 0.000 1.136 914 E CA -0.124 56.142 56.400 -0.224 0.000 0.929 914 E CB 0.307 29.988 29.700 -0.032 0.000 1.010 914 E HN 0.534 nan 8.360 nan 0.000 0.440 915 K N 5.999 126.055 120.400 -0.574 0.000 2.231 915 K HA 0.270 4.589 4.320 -0.002 0.000 0.255 915 K C -0.231 176.214 176.600 -0.258 0.000 1.108 915 K CA -0.286 55.686 56.287 -0.526 0.000 0.997 915 K CB 0.414 32.583 32.500 -0.551 0.000 1.549 915 K HN 0.498 nan 8.250 nan 0.000 0.419 916 I N 4.118 124.595 120.570 -0.155 0.000 2.533 916 I HA 0.063 4.232 4.170 -0.002 0.000 0.284 916 I C -2.031 174.023 176.117 -0.105 0.000 1.109 916 I CA -2.083 59.156 61.300 -0.103 0.000 1.412 916 I CB 0.322 38.288 38.000 -0.055 0.000 1.396 916 I HN 0.164 nan 8.210 nan 0.000 0.543 917 P HA -0.015 nan 4.420 nan 0.000 0.271 917 P C -0.511 176.781 177.300 -0.014 0.000 1.218 917 P CA -0.220 62.841 63.100 -0.065 0.000 0.780 917 P CB 0.387 32.056 31.700 -0.052 0.000 0.901 918 F N 2.789 122.672 119.950 -0.111 0.000 2.529 918 F HA 0.204 4.730 4.527 -0.002 0.000 0.365 918 F C 0.269 176.053 175.800 -0.026 0.000 1.102 918 F CA 0.412 58.365 58.000 -0.077 0.000 1.271 918 F CB 0.255 39.218 39.000 -0.062 0.000 1.120 918 F HN 0.197 nan 8.300 nan 0.000 0.579 919 D N 7.564 127.503 120.400 -0.767 0.000 2.620 919 D HA 0.377 5.016 4.640 -0.002 0.000 0.252 919 D C -2.201 173.720 176.300 -0.632 0.000 1.207 919 D CA -2.226 51.489 54.000 -0.475 0.000 0.884 919 D CB 2.219 42.869 40.800 -0.250 0.000 1.262 919 D HN 0.148 nan 8.370 nan 0.000 0.552 920 P HA -0.081 nan 4.420 nan 0.000 0.218 920 P C 0.926 178.259 177.300 0.054 0.000 1.148 920 P CA 1.149 64.272 63.100 0.039 0.000 0.822 920 P CB 0.273 32.188 31.700 0.359 0.000 0.784 921 A N -0.160 122.651 122.820 -0.014 0.000 2.067 921 A HA -0.191 4.128 4.320 -0.002 0.000 0.219 921 A C 2.180 179.743 177.584 -0.035 0.000 1.158 921 A CA 1.375 53.413 52.037 0.002 0.000 0.661 921 A CB -1.114 17.880 19.000 -0.010 0.000 0.801 921 A HN 0.243 nan 8.150 nan 0.000 0.452 922 E N -0.801 119.322 120.200 -0.127 0.000 2.358 922 E HA -0.024 4.324 4.350 -0.002 0.000 0.195 922 E C 1.694 178.226 176.600 -0.114 0.000 1.010 922 E CA 0.686 57.005 56.400 -0.136 0.000 0.856 922 E CB -0.104 29.469 29.700 -0.211 0.000 0.795 922 E HN 0.689 nan 8.360 nan 0.000 0.504 923 M N -0.381 119.152 119.600 -0.111 0.000 2.615 923 M HA 0.037 4.516 4.480 -0.002 0.000 0.262 923 M C 2.275 178.642 176.300 0.111 0.000 1.198 923 M CA 0.636 55.920 55.300 -0.026 0.000 1.165 923 M CB 0.411 32.939 32.600 -0.121 0.000 1.310 923 M HN 0.068 nan 8.290 nan 0.000 0.494 924 S N 0.518 116.316 115.700 0.165 0.000 2.481 924 S HA -0.060 4.408 4.470 -0.002 0.000 0.231 924 S C 1.795 176.493 174.600 0.164 0.000 0.996 924 S CA 0.788 59.114 58.200 0.210 0.000 0.942 924 S CB -0.299 63.034 63.200 0.222 0.000 0.768 924 S HN 0.419 nan 8.310 nan 0.000 0.520 925 K N 0.879 121.335 120.400 0.094 0.000 2.262 925 K HA 0.263 4.582 4.320 -0.002 0.000 0.200 925 K C 1.666 178.304 176.600 0.064 0.000 1.049 925 K CA 0.490 56.819 56.287 0.070 0.000 0.979 925 K CB -0.074 32.444 32.500 0.031 0.000 0.773 925 K HN 0.392 nan 8.250 nan 0.000 0.474 926 L N 0.104 121.359 121.223 0.053 0.000 2.477 926 L HA 0.073 4.412 4.340 -0.002 0.000 0.220 926 L C 1.380 178.279 176.870 0.048 0.000 1.106 926 L CA 0.545 55.412 54.840 0.045 0.000 0.851 926 L CB 0.152 42.230 42.059 0.032 0.000 0.994 926 L HN 0.139 nan 8.230 nan 0.000 0.462 927 E N -1.921 118.309 120.200 0.051 0.000 2.431 927 E HA 0.091 4.440 4.350 -0.002 0.000 0.200 927 E C 0.319 176.869 176.600 -0.083 0.000 0.995 927 E CA 0.003 56.398 56.400 -0.009 0.000 0.915 927 E CB 0.672 30.366 29.700 -0.012 0.000 0.930 927 E HN 0.329 nan 8.360 nan 0.000 0.496 928 H N 0.000 119.102 119.070 0.053 0.000 2.539 928 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 928 H CA 0.000 56.072 56.048 0.039 0.000 1.023 928 H CB 0.000 29.784 29.762 0.036 0.000 1.292 928 H HN 0.000 nan 8.280 nan 0.000 0.496