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_B 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 0.000 176.654 176.600 0.090 0.000 0.988 803 K CA 0.000 56.341 56.287 0.091 0.000 0.838 803 K CB 0.000 32.577 32.500 0.129 0.000 1.064 804 E N 1.428 121.692 120.200 0.106 0.000 2.256 804 E HA 0.304 4.654 4.350 -0.000 0.000 0.267 804 E C -1.217 175.458 176.600 0.125 0.000 0.892 804 E CA -0.717 55.741 56.400 0.098 0.000 0.775 804 E CB 1.466 31.215 29.700 0.081 0.000 1.207 804 E HN 0.396 nan 8.360 nan 0.000 0.420 805 N N 2.619 121.389 118.700 0.118 0.000 2.294 805 N HA -0.050 4.690 4.740 -0.000 0.000 0.248 805 N C -0.907 174.703 175.510 0.168 0.000 1.242 805 N CA 0.871 54.010 53.050 0.147 0.000 0.848 805 N CB 0.370 38.940 38.487 0.138 0.000 1.084 805 N HN 0.414 nan 8.380 nan 0.000 0.457 806 K N 1.755 122.252 120.400 0.162 0.000 2.378 806 K HA 0.466 4.785 4.320 -0.000 0.000 0.244 806 K C -0.694 175.907 176.600 0.003 0.000 1.039 806 K CA -0.892 55.459 56.287 0.107 0.000 0.863 806 K CB 1.586 34.163 32.500 0.129 0.000 1.326 806 K HN 0.427 nan 8.250 nan 0.000 0.460 807 K N 1.274 121.606 120.400 -0.115 0.000 2.259 807 K HA 0.480 4.800 4.320 -0.000 0.000 0.252 807 K C -0.940 175.519 176.600 -0.234 0.000 0.936 807 K CA -0.618 55.476 56.287 -0.321 0.000 0.810 807 K CB 1.398 33.680 32.500 -0.362 0.000 1.143 807 K HN 0.300 nan 8.250 nan 0.000 0.427 808 L N 4.549 125.600 121.223 -0.287 0.000 2.296 808 L HA 0.493 4.833 4.340 -0.000 0.000 0.286 808 L C -0.696 176.080 176.870 -0.157 0.000 1.023 808 L CA -0.841 53.843 54.840 -0.261 0.000 0.812 808 L CB 0.720 42.469 42.059 -0.518 0.000 1.223 808 L HN 0.381 nan 8.230 nan 0.000 0.421 809 L N 2.387 123.595 121.223 -0.024 0.000 2.334 809 L HA 0.420 4.760 4.340 -0.000 0.000 0.273 809 L C 0.117 177.090 176.870 0.171 0.000 1.013 809 L CA -0.716 54.161 54.840 0.062 0.000 0.816 809 L CB 2.264 44.337 42.059 0.023 0.000 1.278 809 L HN 0.651 nan 8.230 nan 0.000 0.431 810 C N 2.280 121.720 119.300 0.233 0.000 2.601 810 C HA 0.004 4.463 4.460 -0.000 0.000 0.405 810 C C 2.076 177.124 174.990 0.098 0.000 1.441 810 C CA -0.223 58.944 59.018 0.247 0.000 1.555 810 C CB -0.449 27.605 27.740 0.524 0.000 2.450 810 C HN 0.960 nan 8.230 nan 0.000 0.614 811 R N 3.791 124.286 120.500 -0.009 0.000 2.117 811 R HA -0.159 4.181 4.340 -0.000 0.000 0.243 811 R C 2.216 178.450 176.300 -0.111 0.000 1.143 811 R CA 2.389 58.460 56.100 -0.047 0.000 0.968 811 R CB -0.184 30.093 30.300 -0.039 0.000 0.863 811 R HN 0.898 nan 8.270 nan 0.000 0.444 812 K N -0.528 119.733 120.400 -0.231 0.000 1.975 812 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 812 K C 1.795 178.344 176.600 -0.085 0.000 1.041 812 K CA 1.547 57.667 56.287 -0.278 0.000 0.942 812 K CB -0.164 32.038 32.500 -0.498 0.000 0.729 812 K HN 0.485 nan 8.250 nan 0.000 0.439 813 C N 1.003 120.305 119.300 0.003 0.000 2.613 813 C HA 0.357 4.817 4.460 -0.000 0.000 0.273 813 C C 0.346 175.374 174.990 0.064 0.000 1.304 813 C CA -0.567 58.475 59.018 0.041 0.000 1.702 813 C CB -0.565 27.219 27.740 0.073 0.000 1.792 813 C HN 0.455 nan 8.230 nan 0.000 0.588 814 K N -0.279 120.159 120.400 0.064 0.000 3.363 814 K HA -0.225 4.095 4.320 -0.000 0.000 0.313 814 K C 0.631 177.288 176.600 0.096 0.000 1.259 814 K CA 1.175 57.499 56.287 0.062 0.000 0.942 814 K CB -2.231 30.285 32.500 0.026 0.000 1.229 814 K HN 0.989 nan 8.250 nan 0.000 0.440 815 A N 1.130 124.043 122.820 0.156 0.000 2.483 815 A HA 0.231 4.551 4.320 -0.000 0.000 0.238 815 A C 0.675 178.370 177.584 0.186 0.000 1.070 815 A CA -0.204 51.941 52.037 0.180 0.000 0.770 815 A CB 0.272 19.418 19.000 0.243 0.000 1.008 815 A HN 0.340 nan 8.150 nan 0.000 0.497 816 L N 1.940 123.247 121.223 0.140 0.000 2.410 816 L HA 0.325 4.665 4.340 -0.000 0.000 0.273 816 L C 1.047 178.027 176.870 0.183 0.000 1.144 816 L CA 0.232 55.123 54.840 0.085 0.000 0.863 816 L CB 1.131 43.220 42.059 0.050 0.000 1.140 816 L HN 0.866 nan 8.230 nan 0.000 0.463 817 A N 5.020 127.910 122.820 0.116 0.000 1.944 817 A HA 0.259 4.579 4.320 -0.000 0.000 0.207 817 A C 0.516 178.262 177.584 0.271 0.000 1.265 817 A CA 0.725 52.908 52.037 0.243 0.000 0.712 817 A CB -0.060 18.878 19.000 -0.104 0.000 0.915 817 A HN 0.890 nan 8.150 nan 0.000 0.470 818 C N -4.943 114.342 119.300 -0.027 0.000 3.233 818 C HA 0.697 5.157 4.460 -0.000 0.000 0.358 818 C C -1.623 173.212 174.990 -0.259 0.000 1.461 818 C CA -1.565 57.450 59.018 -0.004 0.000 1.180 818 C CB -0.290 27.410 27.740 -0.067 0.000 1.604 818 C HN 0.380 nan 8.230 nan 0.000 0.437 819 Y N 0.587 120.861 120.300 -0.042 0.000 2.446 819 Y HA 0.535 5.084 4.550 -0.001 0.000 0.338 819 Y C 1.987 177.834 175.900 -0.089 0.000 1.055 819 Y CA 0.385 58.458 58.100 -0.044 0.000 1.101 819 Y CB 1.968 40.423 38.460 -0.008 0.000 1.221 819 Y HN 0.943 nan 8.280 nan 0.000 0.460 820 T N -2.134 112.435 114.554 0.025 0.000 2.929 820 T HA -0.172 4.178 4.350 -0.000 0.000 0.271 820 T C 1.784 176.505 174.700 0.035 0.000 1.085 820 T CA 1.141 63.177 62.100 -0.107 0.000 1.125 820 T CB -0.330 68.408 68.868 -0.217 0.000 0.874 820 T HN 0.688 nan 8.240 nan 0.000 0.494 821 A N 1.678 124.559 122.820 0.102 0.000 2.172 821 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 821 A C 1.850 179.460 177.584 0.044 0.000 1.154 821 A CA 1.240 53.324 52.037 0.079 0.000 0.701 821 A CB -0.292 18.745 19.000 0.062 0.000 0.789 821 A HN 0.563 nan 8.150 nan 0.000 0.465 822 D N -0.901 119.523 120.400 0.041 0.000 2.398 822 D HA 0.181 4.821 4.640 -0.000 0.000 0.210 822 D C 0.179 176.450 176.300 -0.049 0.000 1.094 822 D CA 0.053 54.054 54.000 0.001 0.000 0.839 822 D CB 0.345 41.160 40.800 0.024 0.000 0.963 822 D HN 0.151 nan 8.370 nan 0.000 0.506 823 V N 1.873 121.764 119.914 -0.039 0.000 2.775 823 V HA 0.218 4.338 4.120 -0.000 0.000 0.299 823 V C 0.522 176.595 176.094 -0.034 0.000 1.062 823 V CA 0.013 62.282 62.300 -0.052 0.000 1.063 823 V CB 1.204 33.029 31.823 0.003 0.000 0.994 823 V HN 0.004 nan 8.190 nan 0.000 0.483 824 R N 2.244 122.682 120.500 -0.102 0.000 2.698 824 R HA 0.540 4.880 4.340 -0.000 0.000 0.275 824 R C -1.654 174.460 176.300 -0.311 0.000 1.001 824 R CA -0.704 55.317 56.100 -0.131 0.000 0.896 824 R CB 2.080 32.370 30.300 -0.017 0.000 1.218 824 R HN 0.429 nan 8.270 nan 0.000 0.462 825 V N 3.850 123.520 119.914 -0.406 0.000 2.350 825 V HA 0.374 4.493 4.120 -0.000 0.000 0.276 825 V C 0.583 176.449 176.094 -0.379 0.000 1.028 825 V CA -0.771 61.128 62.300 -0.669 0.000 0.860 825 V CB 1.163 32.468 31.823 -0.862 0.000 0.990 825 V HN 0.518 nan 8.190 nan 0.000 0.453 826 I N 5.090 125.415 120.570 -0.408 0.000 2.474 826 I HA 0.301 4.471 4.170 -0.000 0.000 0.287 826 I C 1.016 176.981 176.117 -0.253 0.000 1.048 826 I CA 0.926 61.990 61.300 -0.393 0.000 1.383 826 I CB 0.318 37.953 38.000 -0.609 0.000 1.412 826 I HN 0.758 nan 8.210 nan 0.000 0.531 827 E N 4.014 124.120 120.200 -0.156 0.000 3.289 827 E HA -0.336 4.013 4.350 -0.000 0.000 0.386 827 E C 0.561 177.059 176.600 -0.171 0.000 1.526 827 E CA 1.907 58.250 56.400 -0.095 0.000 1.519 827 E CB -0.535 29.124 29.700 -0.068 0.000 1.657 827 E HN 0.786 nan 8.360 nan 0.000 0.479 828 E N -1.170 118.898 120.200 -0.220 0.000 2.676 828 E HA 0.190 4.540 4.350 -0.000 0.000 0.225 828 E C 1.022 177.439 176.600 -0.305 0.000 0.944 828 E CA 0.700 56.953 56.400 -0.246 0.000 1.156 828 E CB 0.588 30.192 29.700 -0.160 0.000 1.117 828 E HN 0.531 nan 8.360 nan 0.000 0.523 829 C N -0.499 118.579 119.300 -0.371 0.000 3.772 829 C HA 0.380 4.839 4.460 -0.000 0.000 0.293 829 C C 0.205 175.040 174.990 -0.258 0.000 1.659 829 C CA -0.635 58.225 59.018 -0.263 0.000 1.810 829 C CB -0.781 26.831 27.740 -0.215 0.000 3.059 829 C HN 0.079 nan 8.230 nan 0.000 0.617 830 H N 1.134 120.065 119.070 -0.231 0.000 2.581 830 H HA 0.438 4.994 4.556 -0.000 0.000 0.308 830 H C -1.276 173.781 175.328 -0.452 0.000 1.040 830 H CA -0.074 55.872 56.048 -0.170 0.000 1.231 830 H CB 0.390 30.111 29.762 -0.068 0.000 1.396 830 H HN 0.386 nan 8.280 nan 0.000 0.467 831 Y N 1.324 121.426 120.300 -0.330 0.000 2.327 831 Y HA 0.276 4.826 4.550 -0.001 0.000 0.336 831 Y C 1.235 176.936 175.900 -0.331 0.000 1.035 831 Y CA -0.130 57.678 58.100 -0.486 0.000 1.165 831 Y CB 1.571 39.417 38.460 -1.023 0.000 1.181 831 Y HN 0.457 nan 8.280 nan 0.000 0.494 832 T N 2.305 116.710 114.554 -0.249 0.000 2.907 832 T HA 0.776 5.125 4.350 -0.000 0.000 0.290 832 T C -1.410 173.137 174.700 -0.256 0.000 1.066 832 T CA -0.644 61.303 62.100 -0.255 0.000 1.012 832 T CB 0.964 69.659 68.868 -0.288 0.000 1.184 832 T HN 0.293 nan 8.240 nan 0.000 0.522 833 V N 3.435 123.149 119.914 -0.332 0.000 2.495 833 V HA 0.513 4.632 4.120 -0.000 0.000 0.298 833 V C -0.091 175.914 176.094 -0.148 0.000 1.031 833 V CA -0.881 61.179 62.300 -0.399 0.000 0.871 833 V CB 1.457 32.613 31.823 -1.111 0.000 0.988 833 V HN 0.765 nan 8.190 nan 0.000 0.432 834 L N 4.051 125.232 121.223 -0.069 0.000 2.350 834 L HA 0.849 5.189 4.340 -0.000 0.000 0.275 834 L C 0.670 177.581 176.870 0.068 0.000 1.099 834 L CA 0.389 55.233 54.840 0.006 0.000 0.808 834 L CB 1.477 43.520 42.059 -0.027 0.000 1.149 834 L HN 0.999 nan 8.230 nan 0.000 0.442 835 G N 2.596 111.460 108.800 0.107 0.000 2.697 835 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.684 835 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.684 835 G C -0.249 174.774 174.900 0.205 0.000 1.274 835 G CA -0.692 44.493 45.100 0.142 0.000 0.806 835 G HN 0.643 nan 8.290 nan 0.000 0.644 836 D N 0.544 121.033 120.400 0.149 0.000 2.224 836 D HA 0.020 4.660 4.640 -0.000 0.000 0.205 836 D C 2.630 179.013 176.300 0.139 0.000 0.965 836 D CA 1.447 55.528 54.000 0.135 0.000 0.852 836 D CB 0.023 40.875 40.800 0.086 0.000 0.947 836 D HN 0.745 nan 8.370 nan 0.000 0.494 837 A N 1.402 124.318 122.820 0.159 0.000 1.849 837 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 837 A C 2.063 179.776 177.584 0.215 0.000 1.202 837 A CA 1.245 53.379 52.037 0.163 0.000 0.629 837 A CB -1.299 17.809 19.000 0.181 0.000 0.834 837 A HN 0.238 nan 8.150 nan 0.000 0.447 838 F N 1.269 121.327 119.950 0.180 0.000 2.184 838 F HA -0.240 4.287 4.527 -0.000 0.000 0.301 838 F C 1.999 178.000 175.800 0.336 0.000 1.076 838 F CA 2.176 60.343 58.000 0.279 0.000 1.295 838 F CB -0.216 38.959 39.000 0.290 0.000 1.026 838 F HN 0.235 nan 8.300 nan 0.000 0.494 839 K N -0.189 120.291 120.400 0.135 0.000 2.360 839 K HA -0.154 4.166 4.320 -0.000 0.000 0.201 839 K C 1.638 177.938 176.600 -0.500 0.000 1.046 839 K CA 1.199 57.368 56.287 -0.197 0.000 0.945 839 K CB -0.228 32.251 32.500 -0.036 0.000 0.750 839 K HN 0.380 nan 8.250 nan 0.000 0.464 840 E N -0.014 120.038 120.200 -0.246 0.000 2.371 840 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 840 E C 1.643 178.115 176.600 -0.214 0.000 1.012 840 E CA 0.534 56.809 56.400 -0.208 0.000 0.860 840 E CB 0.113 29.772 29.700 -0.068 0.000 0.811 840 E HN 0.340 nan 8.360 nan 0.000 0.502 841 C N 0.584 119.755 119.300 -0.215 0.000 2.514 841 C HA 0.112 4.572 4.460 -0.000 0.000 0.271 841 C C 1.074 175.940 174.990 -0.206 0.000 1.399 841 C CA -0.331 58.649 59.018 -0.063 0.000 1.765 841 C CB -1.211 26.657 27.740 0.214 0.000 1.893 841 C HN 0.275 nan 8.230 nan 0.000 0.531 842 F N 0.111 119.818 119.950 -0.404 0.000 2.679 842 F HA 0.856 5.382 4.527 -0.000 0.000 0.341 842 F C -0.689 174.959 175.800 -0.254 0.000 1.095 842 F CA -1.549 56.180 58.000 -0.451 0.000 1.004 842 F CB 0.687 39.454 39.000 -0.389 0.000 1.388 842 F HN -0.156 nan 8.300 nan 0.000 0.505 843 V N -1.357 118.558 119.914 0.002 0.000 3.007 843 V HA 0.795 4.915 4.120 -0.000 0.000 0.311 843 V C -0.674 175.538 176.094 0.196 0.000 1.120 843 V CA -0.623 61.665 62.300 -0.020 0.000 0.980 843 V CB 0.767 32.567 31.823 -0.039 0.000 1.033 843 V HN 1.175 nan 8.190 nan 0.000 0.429 844 S N 2.257 118.023 115.700 0.111 0.000 2.638 844 S HA 0.783 5.253 4.470 -0.000 0.000 0.298 844 S C -0.300 174.388 174.600 0.148 0.000 1.111 844 S CA -0.822 57.457 58.200 0.131 0.000 1.027 844 S CB 1.557 64.765 63.200 0.013 0.000 1.064 844 S HN 0.877 nan 8.310 nan 0.000 0.525 845 R N 2.412 123.017 120.500 0.175 0.000 2.818 845 R HA 0.301 4.641 4.340 -0.000 0.000 0.258 845 R C -2.769 173.565 176.300 0.057 0.000 1.797 845 R CA -1.300 54.913 56.100 0.188 0.000 1.532 845 R CB 1.603 32.095 30.300 0.320 0.000 1.413 845 R HN 0.548 nan 8.270 nan 0.000 0.622 846 P HA -0.038 nan 4.420 nan 0.000 0.269 846 P C -0.329 177.001 177.300 0.049 0.000 1.209 846 P CA 0.666 63.770 63.100 0.006 0.000 0.776 846 P CB 0.945 32.682 31.700 0.061 0.000 0.876 847 H N -1.155 117.965 119.070 0.083 0.000 1.855 847 H HA -0.030 4.526 4.556 -0.000 0.000 0.115 847 H C -2.246 173.127 175.328 0.076 0.000 0.629 847 H CA -0.099 55.992 56.048 0.072 0.000 0.421 847 H CB -2.781 27.020 29.762 0.064 0.000 0.314 847 H HN 0.305 nan 8.280 nan 0.000 0.223 848 P HA 0.084 nan 4.420 nan 0.000 0.252 848 P C -0.075 177.286 177.300 0.101 0.000 1.183 848 P CA 1.319 64.489 63.100 0.116 0.000 0.973 848 P CB 0.464 32.140 31.700 -0.041 0.000 0.990 849 K N 1.155 121.630 120.400 0.125 0.000 2.147 849 K HA -0.229 4.090 4.320 -0.000 0.000 0.260 849 K C -2.086 174.567 176.600 0.088 0.000 1.616 849 K CA 1.041 57.380 56.287 0.088 0.000 0.716 849 K CB -1.997 30.542 32.500 0.064 0.000 0.803 849 K HN 0.361 nan 8.250 nan 0.000 0.884 850 P HA 0.335 nan 4.420 nan 0.000 0.267 850 P C -0.620 176.709 177.300 0.048 0.000 1.228 850 P CA 0.174 63.307 63.100 0.055 0.000 0.726 850 P CB 1.297 33.035 31.700 0.064 0.000 1.915 851 K N -1.732 118.697 120.400 0.049 0.000 2.832 851 K HA 0.352 4.671 4.320 -0.000 0.000 0.279 851 K C -0.326 176.329 176.600 0.091 0.000 2.110 851 K CA -0.079 56.237 56.287 0.048 0.000 1.163 851 K CB 0.583 33.089 32.500 0.009 0.000 2.731 851 K HN 0.206 nan 8.250 nan 0.000 0.582 852 Q N 0.670 120.512 119.800 0.071 0.000 2.313 852 Q HA 0.316 4.655 4.340 -0.000 0.000 0.255 852 Q C -1.316 174.745 176.000 0.101 0.000 0.944 852 Q CA -0.411 55.478 55.803 0.144 0.000 0.881 852 Q CB 1.654 30.451 28.738 0.099 0.000 1.375 852 Q HN 0.053 nan 8.270 nan 0.000 0.422 853 F N 0.741 120.662 119.950 -0.047 0.000 2.290 853 F HA -0.064 4.463 4.527 -0.001 0.000 0.282 853 F C 2.081 177.760 175.800 -0.202 0.000 1.251 853 F CA 1.053 58.948 58.000 -0.176 0.000 1.269 853 F CB 0.251 38.965 39.000 -0.476 0.000 1.455 853 F HN 0.643 nan 8.300 nan 0.000 0.501 854 S N -1.818 113.867 115.700 -0.026 0.000 2.496 854 S HA -0.022 4.447 4.470 -0.000 0.000 0.224 854 S C 1.112 175.665 174.600 -0.079 0.000 0.996 854 S CA 0.794 58.965 58.200 -0.048 0.000 0.927 854 S CB -0.089 63.093 63.200 -0.029 0.000 0.774 854 S HN 0.467 nan 8.310 nan 0.000 0.524 855 S N -0.146 115.418 115.700 -0.226 0.000 3.053 855 S HA 0.531 5.001 4.470 -0.000 0.000 0.255 855 S C -0.533 174.095 174.600 0.047 0.000 0.976 855 S CA -0.928 57.215 58.200 -0.095 0.000 1.159 855 S CB -0.311 62.878 63.200 -0.018 0.000 1.110 855 S HN 0.660 nan 8.310 nan 0.000 0.633 856 F N -0.112 119.922 119.950 0.139 0.000 2.793 856 F HA 0.481 5.008 4.527 -0.001 0.000 0.316 856 F C -1.147 174.699 175.800 0.078 0.000 1.147 856 F CA -1.169 56.886 58.000 0.093 0.000 0.930 856 F CB 0.480 39.482 39.000 0.003 0.000 1.277 856 F HN 0.046 nan 8.300 nan 0.000 0.443 857 E N 2.901 123.330 120.200 0.382 0.000 2.146 857 E HA 0.259 4.608 4.350 -0.000 0.000 0.282 857 E C -1.194 175.542 176.600 0.227 0.000 0.989 857 E CA -0.840 55.734 56.400 0.291 0.000 0.799 857 E CB 1.579 31.383 29.700 0.173 0.000 1.088 857 E HN 0.689 nan 8.360 nan 0.000 0.397 858 K N 4.781 125.368 120.400 0.312 0.000 2.312 858 K HA 0.138 4.458 4.320 -0.000 0.000 0.287 858 K C 0.341 177.025 176.600 0.140 0.000 1.062 858 K CA -0.174 56.233 56.287 0.199 0.000 0.934 858 K CB 0.594 33.368 32.500 0.456 0.000 1.027 858 K HN 0.639 nan 8.250 nan 0.000 0.478 859 R N 2.305 122.855 120.500 0.084 0.000 2.279 859 R HA 0.238 4.577 4.340 -0.000 0.000 0.195 859 R C -0.133 176.204 176.300 0.061 0.000 0.905 859 R CA 0.159 56.311 56.100 0.087 0.000 1.044 859 R CB 1.066 31.426 30.300 0.101 0.000 1.056 859 R HN 0.620 nan 8.270 nan 0.000 0.535 860 A N 0.647 123.498 122.820 0.051 0.000 2.536 860 A HA 0.531 4.851 4.320 -0.000 0.000 0.293 860 A C -1.589 175.977 177.584 -0.030 0.000 1.119 860 A CA -0.806 51.230 52.037 -0.003 0.000 0.654 860 A CB 1.269 20.282 19.000 0.023 0.000 1.291 860 A HN -0.027 nan 8.150 nan 0.000 0.439 861 K N 0.327 120.672 120.400 -0.092 0.000 2.203 861 K HA 0.717 5.037 4.320 -0.000 0.000 0.251 861 K C -0.921 175.502 176.600 -0.295 0.000 0.944 861 K CA -0.454 55.704 56.287 -0.214 0.000 0.829 861 K CB 2.080 34.435 32.500 -0.242 0.000 1.125 861 K HN 0.687 nan 8.250 nan 0.000 0.430 862 I N -1.042 119.247 120.570 -0.468 0.000 2.646 862 I HA 0.624 4.794 4.170 -0.000 0.000 0.299 862 I C -1.121 174.573 176.117 -0.706 0.000 1.036 862 I CA -0.884 60.220 61.300 -0.327 0.000 1.074 862 I CB 1.118 39.033 38.000 -0.141 0.000 1.258 862 I HN 0.348 nan 8.210 nan 0.000 0.430 863 F N 3.007 122.893 119.950 -0.107 0.000 2.640 863 F HA 0.536 5.063 4.527 -0.000 0.000 0.324 863 F C 0.326 175.699 175.800 -0.712 0.000 1.077 863 F CA -1.024 56.769 58.000 -0.345 0.000 0.965 863 F CB 0.916 39.802 39.000 -0.190 0.000 1.351 863 F HN 0.646 nan 8.300 nan 0.000 0.487 864 C N 1.202 120.003 119.300 -0.831 0.000 2.665 864 C HA 0.441 4.901 4.460 -0.000 0.000 0.416 864 C C 1.537 176.311 174.990 -0.360 0.000 1.305 864 C CA 0.392 58.869 59.018 -0.902 0.000 1.903 864 C CB -0.283 27.273 27.740 -0.306 0.000 2.704 864 C HN 0.915 nan 8.230 nan 0.000 0.629 865 A N 4.431 127.076 122.820 -0.290 0.000 2.147 865 A HA 0.188 4.508 4.320 -0.000 0.000 0.211 865 A C 1.308 178.841 177.584 -0.085 0.000 1.160 865 A CA 0.079 52.019 52.037 -0.162 0.000 0.781 865 A CB -0.290 18.609 19.000 -0.168 0.000 0.842 865 A HN 0.917 nan 8.150 nan 0.000 0.475 866 R N 0.867 121.339 120.500 -0.046 0.000 2.698 866 R HA 0.046 4.386 4.340 -0.000 0.000 0.266 866 R C 0.216 176.504 176.300 -0.019 0.000 1.026 866 R CA -0.059 56.037 56.100 -0.007 0.000 1.102 866 R CB 0.158 30.481 30.300 0.038 0.000 0.978 866 R HN 0.491 nan 8.270 nan 0.000 0.436 867 Q N 2.815 122.606 119.800 -0.015 0.000 2.289 867 Q HA -0.054 4.286 4.340 -0.000 0.000 0.273 867 Q C -0.709 175.281 176.000 -0.016 0.000 1.029 867 Q CA 0.260 56.050 55.803 -0.021 0.000 0.896 867 Q CB 0.383 29.111 28.738 -0.018 0.000 1.182 867 Q HN 0.791 nan 8.270 nan 0.000 0.385 868 N N 1.863 120.548 118.700 -0.024 0.000 2.815 868 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 868 N C -0.508 174.995 175.510 -0.011 0.000 1.114 868 N CA 0.922 53.960 53.050 -0.021 0.000 0.717 868 N CB -1.989 36.488 38.487 -0.016 0.000 1.074 868 N HN 0.599 nan 8.380 nan 0.000 0.555 869 C N 0.098 119.396 119.300 -0.005 0.000 2.857 869 C HA 0.194 4.654 4.460 -0.000 0.000 0.328 869 C C 1.042 176.062 174.990 0.050 0.000 1.957 869 C CA 1.543 60.579 59.018 0.029 0.000 2.134 869 C CB -0.482 27.289 27.740 0.051 0.000 1.814 869 C HN 0.895 nan 8.230 nan 0.000 0.703 870 S N 1.496 117.199 115.700 0.004 0.000 3.368 870 S HA -0.288 4.181 4.470 -0.000 0.000 0.381 870 S C -0.266 174.410 174.600 0.127 0.000 0.975 870 S CA 1.278 59.465 58.200 -0.021 0.000 1.199 870 S CB -2.468 60.636 63.200 -0.159 0.000 0.902 870 S HN 0.948 nan 8.310 nan 0.000 0.472 871 H N 1.866 120.987 119.070 0.085 0.000 2.683 871 H HA 0.415 4.971 4.556 -0.000 0.000 0.339 871 H C 0.186 175.705 175.328 0.318 0.000 1.081 871 H CA -0.306 55.858 56.048 0.192 0.000 1.432 871 H CB 0.607 30.480 29.762 0.184 0.000 1.462 871 H HN 0.433 nan 8.280 nan 0.000 0.557 872 D N 3.395 123.845 120.400 0.083 0.000 2.458 872 D HA -0.135 4.505 4.640 -0.000 0.000 0.243 872 D C -0.133 176.076 176.300 -0.152 0.000 1.146 872 D CA 0.288 54.220 54.000 -0.112 0.000 0.877 872 D CB 0.402 41.148 40.800 -0.091 0.000 1.176 872 D HN 0.634 nan 8.370 nan 0.000 0.461 873 W N 3.013 124.073 121.300 -0.401 0.000 2.871 873 W HA 0.277 4.937 4.660 -0.000 0.000 0.267 873 W C 1.089 177.526 176.519 -0.136 0.000 1.180 873 W CA 0.474 57.652 57.345 -0.278 0.000 1.463 873 W CB 0.305 29.750 29.460 -0.025 0.000 0.966 873 W HN 0.661 nan 8.180 nan 0.000 0.605 874 G N 0.147 108.950 108.800 0.005 0.000 2.513 874 G HA2 0.289 4.249 3.960 -0.000 0.000 0.182 874 G HA3 0.289 4.249 3.960 -0.000 0.000 0.182 874 G C -1.277 173.552 174.900 -0.119 0.000 1.190 874 G CA -0.243 44.848 45.100 -0.014 0.000 0.987 874 G HN 0.089 nan 8.290 nan 0.000 0.479 875 I N -2.948 117.558 120.570 -0.108 0.000 3.239 875 I HA 0.794 4.964 4.170 -0.000 0.000 0.314 875 I C -0.897 175.138 176.117 -0.136 0.000 1.126 875 I CA -1.150 60.077 61.300 -0.123 0.000 0.973 875 I CB 2.594 40.524 38.000 -0.117 0.000 1.252 875 I HN 0.597 nan 8.210 nan 0.000 0.463 876 H N 1.936 120.895 119.070 -0.185 0.000 2.609 876 H HA 0.690 5.246 4.556 -0.000 0.000 0.344 876 H C -1.427 173.789 175.328 -0.187 0.000 1.040 876 H CA -0.438 55.511 56.048 -0.164 0.000 1.216 876 H CB 2.252 31.988 29.762 -0.043 0.000 1.529 876 H HN 0.683 nan 8.280 nan 0.000 0.519 877 V N 2.090 121.734 119.914 -0.450 0.000 3.126 877 V HA 0.573 4.693 4.120 -0.000 0.000 0.314 877 V C -0.808 175.150 176.094 -0.227 0.000 1.138 877 V CA -1.107 60.977 62.300 -0.360 0.000 1.034 877 V CB 2.312 33.660 31.823 -0.791 0.000 1.075 877 V HN 0.589 nan 8.190 nan 0.000 0.442 878 K N 1.798 122.162 120.400 -0.060 0.000 2.265 878 K HA 0.618 4.938 4.320 -0.000 0.000 0.267 878 K C -1.682 174.982 176.600 0.107 0.000 0.994 878 K CA -0.439 55.868 56.287 0.033 0.000 0.860 878 K CB 1.092 33.629 32.500 0.061 0.000 1.099 878 K HN 0.912 nan 8.250 nan 0.000 0.448 879 Y N 3.333 123.609 120.300 -0.040 0.000 2.396 879 Y HA 0.237 4.786 4.550 -0.001 0.000 0.332 879 Y C -0.849 175.076 175.900 0.042 0.000 1.034 879 Y CA -0.752 57.344 58.100 -0.007 0.000 1.057 879 Y CB 1.417 39.803 38.460 -0.123 0.000 1.220 879 Y HN 0.765 nan 8.280 nan 0.000 0.440 880 K N 4.937 124.990 120.400 -0.579 0.000 3.177 880 K HA -0.284 4.036 4.320 -0.000 0.000 0.266 880 K C 0.677 177.072 176.600 -0.341 0.000 0.937 880 K CA 1.369 57.402 56.287 -0.424 0.000 0.702 880 K CB -1.590 30.651 32.500 -0.431 0.000 1.365 880 K HN 1.301 nan 8.250 nan 0.000 0.466 881 T N -4.960 109.429 114.554 -0.275 0.000 7.679 881 T HA -0.284 4.066 4.350 -0.000 0.000 0.300 881 T C 0.075 174.598 174.700 -0.294 0.000 2.098 881 T CA 1.574 63.483 62.100 -0.318 0.000 3.313 881 T CB -1.798 66.790 68.868 -0.466 0.000 1.898 881 T HN 0.230 nan 8.240 nan 0.000 1.144 882 F N 2.368 122.336 119.950 0.030 0.000 2.410 882 F HA 0.631 5.158 4.527 -0.001 0.000 0.349 882 F C 0.784 176.601 175.800 0.028 0.000 1.117 882 F CA -1.317 56.722 58.000 0.065 0.000 1.104 882 F CB 1.276 40.355 39.000 0.132 0.000 1.122 882 F HN 0.237 nan 8.300 nan 0.000 0.483 883 E N 5.184 125.531 120.200 0.245 0.000 2.180 883 E HA 0.435 4.785 4.350 -0.000 0.000 0.283 883 E C -0.554 176.096 176.600 0.084 0.000 1.061 883 E CA -0.189 56.311 56.400 0.168 0.000 0.861 883 E CB 0.660 30.514 29.700 0.257 0.000 1.056 883 E HN 0.659 nan 8.360 nan 0.000 0.407 884 I N 1.284 121.677 120.570 -0.295 0.000 3.191 884 I HA 0.701 4.870 4.170 -0.000 0.000 0.313 884 I C -2.899 172.635 176.117 -0.971 0.000 1.193 884 I CA -2.916 58.101 61.300 -0.472 0.000 0.968 884 I CB 2.866 40.700 38.000 -0.277 0.000 1.262 884 I HN 0.236 nan 8.210 nan 0.000 0.456 885 P HA 0.374 nan 4.420 nan 0.000 0.290 885 P C -1.234 175.855 177.300 -0.352 0.000 1.275 885 P CA -0.469 62.395 63.100 -0.393 0.000 0.841 885 P CB 2.382 34.023 31.700 -0.098 0.000 1.042 886 V N 4.430 124.156 119.914 -0.314 0.000 2.525 886 V HA 0.421 4.541 4.120 -0.000 0.000 0.299 886 V C 0.458 176.524 176.094 -0.046 0.000 1.034 886 V CA -0.684 61.461 62.300 -0.259 0.000 0.863 886 V CB 1.572 33.118 31.823 -0.462 0.000 0.999 886 V HN 0.470 nan 8.190 nan 0.000 0.423 887 I N 1.226 121.863 120.570 0.111 0.000 2.603 887 I HA 0.679 4.849 4.170 -0.000 0.000 0.300 887 I C -0.376 176.013 176.117 0.453 0.000 1.017 887 I CA -0.971 60.506 61.300 0.295 0.000 1.098 887 I CB 2.058 40.269 38.000 0.352 0.000 1.279 887 I HN 0.482 nan 8.210 nan 0.000 0.437 888 K N 4.501 125.112 120.400 0.352 0.000 2.285 888 K HA 0.225 4.545 4.320 -0.000 0.000 0.286 888 K C 0.614 177.271 176.600 0.095 0.000 1.072 888 K CA -0.525 55.901 56.287 0.232 0.000 0.913 888 K CB 1.897 34.446 32.500 0.082 0.000 1.067 888 K HN 0.619 nan 8.250 nan 0.000 0.479 889 I N 2.903 123.260 120.570 -0.355 0.000 2.300 889 I HA -0.298 3.871 4.170 -0.000 0.000 0.252 889 I C 2.070 178.024 176.117 -0.272 0.000 1.119 889 I CA 1.746 62.585 61.300 -0.769 0.000 1.384 889 I CB -0.210 36.763 38.000 -1.711 0.000 1.062 889 I HN 0.767 nan 8.210 nan 0.000 0.426 890 E N -0.466 119.613 120.200 -0.201 0.000 2.268 890 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 890 E C 1.909 178.423 176.600 -0.144 0.000 0.995 890 E CA 0.980 57.305 56.400 -0.125 0.000 0.836 890 E CB -0.033 29.619 29.700 -0.080 0.000 0.763 890 E HN 0.506 nan 8.360 nan 0.000 0.491 891 S N -0.280 115.256 115.700 -0.274 0.000 2.603 891 S HA 0.057 4.527 4.470 -0.000 0.000 0.229 891 S C -0.325 173.713 174.600 -0.937 0.000 0.972 891 S CA 0.423 58.261 58.200 -0.604 0.000 0.935 891 S CB -0.048 62.591 63.200 -0.936 0.000 0.769 891 S HN 0.165 nan 8.310 nan 0.000 0.536 892 F N -1.411 118.425 119.950 -0.189 0.000 2.706 892 F HA 0.670 5.197 4.527 -0.000 0.000 0.328 892 F C -0.197 175.496 175.800 -0.179 0.000 1.123 892 F CA -1.193 56.679 58.000 -0.213 0.000 0.978 892 F CB 0.923 39.729 39.000 -0.324 0.000 1.404 892 F HN -0.378 nan 8.300 nan 0.000 0.497 893 V N 1.324 121.264 119.914 0.043 0.000 2.735 893 V HA 0.539 4.659 4.120 -0.000 0.000 0.310 893 V C -1.177 174.860 176.094 -0.095 0.000 1.061 893 V CA -0.873 61.391 62.300 -0.061 0.000 0.913 893 V CB 2.438 34.221 31.823 -0.067 0.000 1.005 893 V HN 0.490 nan 8.190 nan 0.000 0.428 894 V N 4.759 124.571 119.914 -0.169 0.000 2.318 894 V HA 0.355 4.475 4.120 -0.000 0.000 0.271 894 V C 0.177 176.186 176.094 -0.142 0.000 1.030 894 V CA -0.380 61.799 62.300 -0.201 0.000 0.844 894 V CB 1.155 32.739 31.823 -0.398 0.000 1.015 894 V HN 0.914 nan 8.190 nan 0.000 0.460 895 E N 3.317 123.457 120.200 -0.101 0.000 2.249 895 E HA 0.233 4.583 4.350 -0.000 0.000 0.280 895 E C -0.713 175.866 176.600 -0.036 0.000 1.016 895 E CA -0.647 55.713 56.400 -0.066 0.000 0.830 895 E CB 1.134 30.801 29.700 -0.055 0.000 1.081 895 E HN 0.740 nan 8.360 nan 0.000 0.395 896 D N 4.838 125.228 120.400 -0.016 0.000 2.468 896 D HA 0.113 4.753 4.640 -0.000 0.000 0.218 896 D C 1.096 177.412 176.300 0.026 0.000 1.155 896 D CA -0.152 53.858 54.000 0.016 0.000 0.924 896 D CB 0.117 40.928 40.800 0.018 0.000 1.029 896 D HN 0.582 nan 8.370 nan 0.000 0.515 897 I N 2.361 122.957 120.570 0.044 0.000 2.346 897 I HA -0.446 3.724 4.170 -0.000 0.000 0.240 897 I C 2.093 178.238 176.117 0.047 0.000 0.970 897 I CA 1.922 63.258 61.300 0.060 0.000 1.269 897 I CB -0.586 37.474 38.000 0.099 0.000 0.971 897 I HN 0.497 nan 8.210 nan 0.000 0.412 898 A N 0.673 123.518 122.820 0.043 0.000 1.861 898 A HA -0.182 4.137 4.320 -0.000 0.000 0.214 898 A C 2.443 180.041 177.584 0.023 0.000 1.322 898 A CA 2.433 54.491 52.037 0.034 0.000 0.601 898 A CB -1.517 17.504 19.000 0.034 0.000 0.966 898 A HN 0.509 nan 8.150 nan 0.000 0.471 899 T N -2.935 111.631 114.554 0.020 0.000 2.680 899 T HA 0.075 4.424 4.350 -0.000 0.000 0.268 899 T C 1.736 176.440 174.700 0.006 0.000 1.033 899 T CA 2.624 64.731 62.100 0.011 0.000 1.152 899 T CB -0.988 67.885 68.868 0.009 0.000 0.859 899 T HN 2.234 nan 8.240 nan 0.000 0.452 900 G N -0.014 108.788 108.800 0.005 0.000 2.176 900 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.232 900 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.232 900 G C 0.167 175.057 174.900 -0.016 0.000 0.986 900 G CA -0.030 45.069 45.100 -0.003 0.000 0.643 900 G HN 0.920 nan 8.290 nan 0.000 0.522 901 V N 1.159 121.062 119.914 -0.019 0.000 2.901 901 V HA 0.335 4.455 4.120 -0.000 0.000 0.307 901 V C 0.680 176.743 176.094 -0.053 0.000 1.084 901 V CA 0.635 62.914 62.300 -0.034 0.000 1.184 901 V CB 1.243 33.047 31.823 -0.033 0.000 0.941 901 V HN 0.500 nan 8.190 nan 0.000 0.493 902 Q N 2.037 121.793 119.800 -0.072 0.000 2.340 902 Q HA 0.540 4.880 4.340 -0.000 0.000 0.268 902 Q C -0.740 175.171 176.000 -0.148 0.000 1.031 902 Q CA -0.537 55.206 55.803 -0.099 0.000 0.804 902 Q CB 2.313 31.001 28.738 -0.084 0.000 1.286 902 Q HN 0.810 nan 8.270 nan 0.000 0.448 903 T N 1.752 116.180 114.554 -0.210 0.000 2.940 903 T HA 0.653 5.003 4.350 -0.000 0.000 0.288 903 T C -0.863 173.597 174.700 -0.400 0.000 1.033 903 T CA -0.636 61.255 62.100 -0.349 0.000 1.033 903 T CB 0.883 69.458 68.868 -0.488 0.000 1.079 903 T HN 0.230 nan 8.240 nan 0.000 0.496 904 L N 2.249 123.172 121.223 -0.500 0.000 2.376 904 L HA 0.542 4.882 4.340 -0.000 0.000 0.275 904 L C -1.278 175.295 176.870 -0.495 0.000 0.987 904 L CA -0.558 54.057 54.840 -0.376 0.000 0.828 904 L CB 1.060 42.987 42.059 -0.221 0.000 1.249 904 L HN 0.617 nan 8.230 nan 0.000 0.409 905 Y N 0.266 120.443 120.300 -0.205 0.000 2.509 905 Y HA 0.457 5.007 4.550 -0.000 0.000 0.341 905 Y C 1.010 176.806 175.900 -0.173 0.000 1.038 905 Y CA -0.423 57.567 58.100 -0.184 0.000 1.089 905 Y CB 2.311 40.630 38.460 -0.234 0.000 1.241 905 Y HN 0.555 nan 8.280 nan 0.000 0.468 906 S N 0.434 116.167 115.700 0.055 0.000 2.526 906 S HA 0.348 4.818 4.470 -0.000 0.000 0.220 906 S C -0.295 174.288 174.600 -0.028 0.000 1.017 906 S CA -0.012 58.183 58.200 -0.009 0.000 0.930 906 S CB 0.040 63.244 63.200 0.006 0.000 0.856 906 S HN 0.618 nan 8.310 nan 0.000 0.497 907 K N -0.636 119.750 120.400 -0.023 0.000 2.525 907 K HA 0.224 4.543 4.320 -0.000 0.000 0.254 907 K C -0.855 175.717 176.600 -0.046 0.000 0.934 907 K CA -0.670 55.609 56.287 -0.013 0.000 0.802 907 K CB 1.010 33.540 32.500 0.050 0.000 1.295 907 K HN 0.123 nan 8.250 nan 0.000 0.433 908 W N 2.770 124.006 121.300 -0.106 0.000 2.342 908 W HA -0.212 4.448 4.660 -0.001 0.000 0.297 908 W C 1.996 178.382 176.519 -0.222 0.000 1.213 908 W CA 1.420 58.616 57.345 -0.248 0.000 1.251 908 W CB 0.032 29.187 29.460 -0.508 0.000 1.136 908 W HN 0.649 nan 8.180 nan 0.000 0.526 909 K N -0.213 120.245 120.400 0.097 0.000 2.362 909 K HA -0.210 4.110 4.320 -0.000 0.000 0.202 909 K C 0.953 177.464 176.600 -0.149 0.000 1.045 909 K CA 2.042 58.323 56.287 -0.009 0.000 0.936 909 K CB -0.425 32.094 32.500 0.032 0.000 0.747 909 K HN 0.147 nan 8.250 nan 0.000 0.467 910 D N -0.142 120.183 120.400 -0.125 0.000 2.355 910 D HA -0.017 4.623 4.640 -0.000 0.000 0.206 910 D C -0.276 175.804 176.300 -0.367 0.000 1.010 910 D CA 0.175 54.098 54.000 -0.129 0.000 0.875 910 D CB 0.086 40.976 40.800 0.151 0.000 0.966 910 D HN 0.152 nan 8.370 nan 0.000 0.512 911 F N 2.877 122.355 119.950 -0.788 0.000 2.405 911 F HA 0.192 4.719 4.527 -0.000 0.000 0.358 911 F C -0.517 175.104 175.800 -0.298 0.000 1.151 911 F CA -1.170 56.259 58.000 -0.952 0.000 1.161 911 F CB -0.534 37.832 39.000 -1.058 0.000 1.245 911 F HN -0.170 nan 8.300 nan 0.000 0.545 912 H N 7.756 127.041 119.070 0.358 0.000 2.908 912 H HA 0.334 4.890 4.556 -0.000 0.000 0.269 912 H C -0.534 174.906 175.328 0.186 0.000 1.303 912 H CA -0.219 55.918 56.048 0.148 0.000 1.341 912 H CB -0.302 29.529 29.762 0.115 0.000 1.519 912 H HN 0.421 nan 8.280 nan 0.000 0.505 913 F N -1.389 118.467 119.950 -0.157 0.000 2.631 913 F HA 0.456 4.983 4.527 -0.000 0.000 0.328 913 F C 0.219 175.956 175.800 -0.104 0.000 1.067 913 F CA -1.898 56.025 58.000 -0.129 0.000 0.969 913 F CB 1.087 39.882 39.000 -0.341 0.000 1.332 913 F HN 0.214 nan 8.300 nan 0.000 0.490 914 E N 1.662 121.836 120.200 -0.043 0.000 2.328 914 E HA 0.102 4.451 4.350 -0.000 0.000 0.265 914 E C -1.087 175.332 176.600 -0.302 0.000 1.057 914 E CA -0.233 56.078 56.400 -0.148 0.000 0.916 914 E CB 0.440 30.128 29.700 -0.020 0.000 0.993 914 E HN 0.591 nan 8.360 nan 0.000 0.446 915 K N 5.856 125.990 120.400 -0.444 0.000 2.299 915 K HA 0.247 4.567 4.320 -0.000 0.000 0.268 915 K C -0.346 176.109 176.600 -0.242 0.000 1.075 915 K CA -0.720 55.299 56.287 -0.446 0.000 0.936 915 K CB 0.717 32.872 32.500 -0.574 0.000 1.228 915 K HN 0.448 nan 8.250 nan 0.000 0.454 916 I N 4.378 124.855 120.570 -0.154 0.000 2.496 916 I HA 0.169 4.338 4.170 -0.000 0.000 0.285 916 I C -2.135 173.891 176.117 -0.150 0.000 1.080 916 I CA -3.098 58.127 61.300 -0.126 0.000 1.404 916 I CB 0.123 38.071 38.000 -0.086 0.000 1.403 916 I HN 0.234 nan 8.210 nan 0.000 0.539 917 P HA 0.128 nan 4.420 nan 0.000 0.280 917 P C -0.318 176.944 177.300 -0.064 0.000 1.244 917 P CA -0.297 62.737 63.100 -0.110 0.000 0.784 917 P CB 0.404 32.052 31.700 -0.087 0.000 0.913 918 F N 3.433 123.286 119.950 -0.162 0.000 2.607 918 F HA 0.114 4.641 4.527 -0.000 0.000 0.374 918 F C 0.436 176.207 175.800 -0.048 0.000 1.104 918 F CA 0.611 58.539 58.000 -0.120 0.000 1.296 918 F CB 0.289 39.212 39.000 -0.127 0.000 1.085 918 F HN 0.196 nan 8.300 nan 0.000 0.584 919 D N 8.186 127.994 120.400 -0.986 0.000 2.421 919 D HA 0.317 4.957 4.640 -0.000 0.000 0.254 919 D C -2.052 173.780 176.300 -0.779 0.000 1.238 919 D CA -2.339 51.286 54.000 -0.625 0.000 0.919 919 D CB 1.815 42.407 40.800 -0.347 0.000 1.152 919 D HN 0.174 nan 8.370 nan 0.000 0.552 920 P HA -0.225 nan 4.420 nan 0.000 0.217 920 P C 1.145 178.437 177.300 -0.014 0.000 1.158 920 P CA 2.111 65.252 63.100 0.069 0.000 0.887 920 P CB 0.290 32.191 31.700 0.336 0.000 0.792 921 A N -0.222 122.568 122.820 -0.051 0.000 1.883 921 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 921 A C 1.305 178.833 177.584 -0.093 0.000 1.186 921 A CA 0.855 52.870 52.037 -0.037 0.000 0.624 921 A CB -1.486 17.489 19.000 -0.041 0.000 0.822 921 A HN 0.262 nan 8.150 nan 0.000 0.444 922 E N -0.124 119.961 120.200 -0.191 0.000 2.820 922 E HA 0.170 4.519 4.350 -0.000 0.000 0.251 922 E C 0.105 176.609 176.600 -0.160 0.000 0.944 922 E CA 0.290 56.574 56.400 -0.194 0.000 0.955 922 E CB -0.351 29.182 29.700 -0.277 0.000 0.904 922 E HN 0.398 nan 8.360 nan 0.000 0.513 923 M N 0.000 119.543 119.600 -0.094 0.000 2.572 923 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 923 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 923 M CB 0.000 32.561 32.600 -0.066 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411