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 2w1n_1_A DATA FIRST_RESID 773 DATA SEQUENCE AEVTGSVSLE ALEEVQVGEN IEVGVGIDEL VNAEAFAYDF TLNYDENAFE DATA SEQUENCE YVEAISDDGV FVNAKKIEDG KVRVLVSSLT GEPLPAKEVL AKVVLRAEAK DATA SEQUENCE TEGSNLSVTN SSVGDGEGLV HEIAGTEKTV NIIEGTSPEI VVNPVRDFKA DATA SEQUENCE SEINKKNVTV TWTEPETTEG LEGYILYKDG KKVAEIGKDE TSYTFKKLNR DATA SEQUENCE HTIYNFKIAA KYSNGEVSSK ESLTLRTA 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 773 A HA 0.000 nan 4.320 nan 0.000 0.244 773 A C 0.000 177.571 177.584 -0.022 0.000 1.274 773 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 773 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 774 E N 0.372 120.562 120.200 -0.018 0.000 2.345 774 E HA 0.510 4.860 4.350 -0.000 0.000 0.259 774 E C -0.458 176.113 176.600 -0.048 0.000 1.117 774 E CA -0.528 55.860 56.400 -0.021 0.000 0.913 774 E CB 0.681 30.383 29.700 0.003 0.000 1.057 774 E HN 0.473 nan 8.360 nan 0.000 0.432 775 V N 1.446 121.319 119.914 -0.068 0.000 2.432 775 V HA 0.341 4.460 4.120 -0.000 0.000 0.275 775 V C 0.390 176.458 176.094 -0.043 0.000 1.043 775 V CA -0.238 61.990 62.300 -0.119 0.000 0.925 775 V CB 0.877 32.514 31.823 -0.309 0.000 0.985 775 V HN 0.899 nan 8.190 nan 0.000 0.466 776 T N 1.400 115.928 114.554 -0.043 0.000 2.901 776 T HA 0.967 5.317 4.350 -0.000 0.000 0.293 776 T C -0.164 174.521 174.700 -0.025 0.000 1.084 776 T CA -0.248 61.841 62.100 -0.018 0.000 1.008 776 T CB 2.300 71.159 68.868 -0.015 0.000 1.170 776 T HN 1.222 nan 8.240 nan 0.000 0.509 777 G N -0.068 108.724 108.800 -0.014 0.000 2.342 777 G HA2 0.616 4.576 3.960 -0.000 0.000 0.297 777 G HA3 0.616 4.576 3.960 -0.000 0.000 0.297 777 G C -1.203 173.686 174.900 -0.019 0.000 1.313 777 G CA -0.251 44.832 45.100 -0.029 0.000 0.830 777 G HN 1.738 nan 8.290 nan 0.000 0.506 778 S N -1.663 114.015 115.700 -0.037 0.000 2.547 778 S HA 0.708 5.178 4.470 -0.000 0.000 0.270 778 S C -0.825 173.748 174.600 -0.045 0.000 1.150 778 S CA -0.638 57.549 58.200 -0.022 0.000 0.850 778 S CB 1.532 64.722 63.200 -0.016 0.000 1.118 778 S HN 1.259 nan 8.310 nan 0.000 0.461 779 V N 2.842 122.747 119.914 -0.014 0.000 2.775 779 V HA 0.604 4.724 4.120 -0.000 0.000 0.299 779 V C 0.780 176.846 176.094 -0.046 0.000 1.062 779 V CA -0.072 62.218 62.300 -0.018 0.000 1.063 779 V CB 1.397 33.231 31.823 0.019 0.000 0.994 779 V HN 1.108 nan 8.190 nan 0.000 0.483 780 S N 4.845 120.506 115.700 -0.065 0.000 2.549 780 S HA 0.815 5.285 4.470 -0.000 0.000 0.297 780 S C -0.873 173.676 174.600 -0.084 0.000 1.115 780 S CA -0.710 57.452 58.200 -0.064 0.000 1.059 780 S CB 1.625 64.788 63.200 -0.060 0.000 1.046 780 S HN 0.691 nan 8.310 nan 0.000 0.506 781 L N 1.900 123.083 121.223 -0.067 0.000 2.438 781 L HA 0.603 4.943 4.340 -0.000 0.000 0.270 781 L C -1.138 175.704 176.870 -0.046 0.000 0.972 781 L CA -0.189 54.609 54.840 -0.070 0.000 0.831 781 L CB 1.656 43.679 42.059 -0.060 0.000 1.273 781 L HN 0.951 nan 8.230 nan 0.000 0.405 782 E N 5.284 125.458 120.200 -0.044 0.000 2.224 782 E HA 0.797 5.147 4.350 -0.000 0.000 0.265 782 E C -2.048 174.534 176.600 -0.031 0.000 0.878 782 E CA -0.438 55.944 56.400 -0.031 0.000 0.759 782 E CB 2.194 31.878 29.700 -0.026 0.000 1.164 782 E HN 0.744 nan 8.360 nan 0.000 0.414 783 A N 4.419 127.225 122.820 -0.022 0.000 2.602 783 A HA 0.544 4.864 4.320 -0.000 0.000 0.290 783 A C -1.024 176.558 177.584 -0.004 0.000 1.114 783 A CA -0.779 51.245 52.037 -0.021 0.000 0.683 783 A CB 0.823 19.801 19.000 -0.036 0.000 1.281 783 A HN 0.603 nan 8.150 nan 0.000 0.416 784 L N 0.989 122.214 121.223 0.004 0.000 2.452 784 L HA 0.227 4.567 4.340 -0.000 0.000 0.267 784 L C 1.163 178.052 176.870 0.031 0.000 1.188 784 L CA -0.457 54.393 54.840 0.016 0.000 0.821 784 L CB 0.498 42.568 42.059 0.019 0.000 1.102 784 L HN 0.823 nan 8.230 nan 0.000 0.470 785 E N 1.125 121.343 120.200 0.030 0.000 2.427 785 E HA 0.014 4.364 4.350 -0.000 0.000 0.196 785 E C -0.280 176.350 176.600 0.050 0.000 1.028 785 E CA 0.707 57.129 56.400 0.037 0.000 0.864 785 E CB 0.277 29.993 29.700 0.026 0.000 0.813 785 E HN 0.575 nan 8.360 nan 0.000 0.514 786 E N 0.022 120.253 120.200 0.051 0.000 2.343 786 E HA 0.485 4.835 4.350 -0.000 0.000 0.278 786 E C -1.312 175.325 176.600 0.061 0.000 0.910 786 E CA -0.520 55.912 56.400 0.053 0.000 0.757 786 E CB 2.954 32.674 29.700 0.032 0.000 1.218 786 E HN -0.146 nan 8.360 nan 0.000 0.435 787 V N 1.715 121.670 119.914 0.069 0.000 3.087 787 V HA 0.317 4.437 4.120 -0.000 0.000 0.306 787 V C -1.586 174.528 176.094 0.033 0.000 1.187 787 V CA -0.571 61.772 62.300 0.071 0.000 0.999 787 V CB 2.194 34.101 31.823 0.140 0.000 1.049 787 V HN 0.714 nan 8.190 nan 0.000 0.431 788 Q N 4.016 123.829 119.800 0.023 0.000 2.266 788 Q HA 0.561 4.901 4.340 -0.000 0.000 0.261 788 Q C -0.752 175.242 176.000 -0.010 0.000 0.985 788 Q CA -0.512 55.290 55.803 -0.001 0.000 0.873 788 Q CB 1.779 30.517 28.738 0.000 0.000 1.306 788 Q HN 0.595 nan 8.270 nan 0.000 0.447 789 V N 2.242 122.137 119.914 -0.032 0.000 2.843 789 V HA 0.161 4.280 4.120 -0.000 0.000 0.305 789 V C 1.657 177.742 176.094 -0.015 0.000 1.120 789 V CA 2.022 64.299 62.300 -0.038 0.000 1.254 789 V CB -0.114 31.684 31.823 -0.043 0.000 0.901 789 V HN 1.132 nan 8.190 nan 0.000 0.503 790 G N 2.425 111.220 108.800 -0.009 0.000 2.253 790 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.251 790 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.251 790 G C 0.337 175.242 174.900 0.009 0.000 0.998 790 G CA 0.352 45.452 45.100 -0.000 0.000 0.621 790 G HN 0.919 nan 8.290 nan 0.000 0.524 791 E N 1.316 121.528 120.200 0.019 0.000 2.313 791 E HA 0.341 4.690 4.350 -0.000 0.000 0.272 791 E C -0.288 176.341 176.600 0.049 0.000 1.038 791 E CA -0.705 55.712 56.400 0.029 0.000 0.863 791 E CB 0.338 30.046 29.700 0.013 0.000 1.060 791 E HN 0.213 nan 8.360 nan 0.000 0.402 792 N N 2.974 121.690 118.700 0.027 0.000 2.525 792 N HA 0.266 5.006 4.740 -0.000 0.000 0.271 792 N C -0.376 175.150 175.510 0.027 0.000 1.194 792 N CA -0.091 52.971 53.050 0.020 0.000 0.964 792 N CB 0.817 39.291 38.487 -0.020 0.000 1.126 792 N HN 0.517 nan 8.380 nan 0.000 0.452 793 I N 0.153 120.726 120.570 0.006 0.000 2.608 793 I HA 0.226 4.396 4.170 -0.000 0.000 0.295 793 I C -0.668 175.397 176.117 -0.086 0.000 1.049 793 I CA -0.709 60.576 61.300 -0.026 0.000 1.063 793 I CB 1.517 39.517 38.000 -0.000 0.000 1.248 793 I HN 0.320 nan 8.210 nan 0.000 0.424 794 E N 6.435 126.597 120.200 -0.064 0.000 2.109 794 E HA 0.321 4.671 4.350 -0.000 0.000 0.278 794 E C -1.191 175.370 176.600 -0.065 0.000 0.954 794 E CA -0.616 55.747 56.400 -0.061 0.000 0.779 794 E CB 2.283 31.961 29.700 -0.037 0.000 1.093 794 E HN 0.289 nan 8.360 nan 0.000 0.401 795 V N 2.870 122.739 119.914 -0.074 0.000 2.318 795 V HA 0.299 4.419 4.120 -0.000 0.000 0.271 795 V C 0.601 176.677 176.094 -0.030 0.000 1.030 795 V CA -0.740 61.519 62.300 -0.069 0.000 0.844 795 V CB 1.190 32.953 31.823 -0.101 0.000 1.015 795 V HN 0.732 nan 8.190 nan 0.000 0.460 796 G N 4.129 112.909 108.800 -0.033 0.000 2.338 796 G HA2 0.514 4.474 3.960 -0.000 0.000 0.295 796 G HA3 0.514 4.474 3.960 -0.000 0.000 0.295 796 G C -0.626 174.241 174.900 -0.055 0.000 1.132 796 G CA -0.174 44.912 45.100 -0.023 0.000 0.922 796 G HN 0.511 nan 8.290 nan 0.000 0.427 797 V N 2.108 121.980 119.914 -0.069 0.000 2.555 797 V HA 0.928 5.048 4.120 -0.000 0.000 0.302 797 V C 0.742 176.793 176.094 -0.072 0.000 1.038 797 V CA 0.234 62.414 62.300 -0.200 0.000 0.887 797 V CB 1.442 32.883 31.823 -0.638 0.000 0.991 797 V HN 1.040 nan 8.190 nan 0.000 0.434 798 G N 3.283 112.057 108.800 -0.043 0.000 2.846 798 G HA2 0.704 4.664 3.960 -0.000 0.000 0.299 798 G HA3 0.704 4.664 3.960 -0.000 0.000 0.299 798 G C -1.587 173.255 174.900 -0.098 0.000 1.242 798 G CA -0.658 44.453 45.100 0.018 0.000 0.800 798 G HN 0.524 nan 8.290 nan 0.000 0.538 799 I N 0.978 121.422 120.570 -0.209 0.000 2.390 799 I HA 0.243 4.413 4.170 -0.000 0.000 0.283 799 I C 0.604 176.625 176.117 -0.161 0.000 1.016 799 I CA -0.274 60.849 61.300 -0.295 0.000 1.151 799 I CB 1.929 39.668 38.000 -0.435 0.000 1.293 799 I HN 0.692 nan 8.210 nan 0.000 0.458 800 D N 5.176 125.506 120.400 -0.117 0.000 2.097 800 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 800 D C 0.271 176.524 176.300 -0.078 0.000 0.984 800 D CA 1.481 55.433 54.000 -0.079 0.000 0.826 800 D CB 0.503 41.268 40.800 -0.057 0.000 0.973 800 D HN 0.670 nan 8.370 nan 0.000 0.460 801 E N -1.077 119.072 120.200 -0.084 0.000 2.366 801 E HA 0.494 4.843 4.350 -0.000 0.000 0.278 801 E C -1.670 174.880 176.600 -0.084 0.000 0.923 801 E CA -1.097 55.258 56.400 -0.074 0.000 0.761 801 E CB 1.927 31.596 29.700 -0.052 0.000 1.231 801 E HN 0.065 nan 8.360 nan 0.000 0.443 802 L N 1.543 122.718 121.223 -0.080 0.000 2.562 802 L HA 0.436 4.776 4.340 -0.000 0.000 0.266 802 L C -2.019 174.809 176.870 -0.070 0.000 0.949 802 L CA -0.550 54.242 54.840 -0.080 0.000 0.879 802 L CB 2.139 44.138 42.059 -0.102 0.000 1.278 802 L HN 0.582 nan 8.230 nan 0.000 0.404 803 V N 5.367 125.241 119.914 -0.066 0.000 2.540 803 V HA 0.538 4.658 4.120 -0.000 0.000 0.302 803 V C 0.017 176.064 176.094 -0.079 0.000 1.035 803 V CA -0.682 61.582 62.300 -0.061 0.000 0.873 803 V CB 1.648 33.443 31.823 -0.047 0.000 0.992 803 V HN 0.846 nan 8.190 nan 0.000 0.428 804 N N 1.595 120.252 118.700 -0.072 0.000 2.782 804 N HA -0.177 4.563 4.740 -0.000 0.000 0.251 804 N C -0.255 175.183 175.510 -0.119 0.000 1.101 804 N CA 1.275 54.276 53.050 -0.081 0.000 0.764 804 N CB -0.804 37.636 38.487 -0.079 0.000 1.122 804 N HN 1.225 nan 8.380 nan 0.000 0.561 805 A N -0.482 122.273 122.820 -0.109 0.000 2.605 805 A HA 0.655 4.975 4.320 -0.000 0.000 0.294 805 A C -1.043 176.514 177.584 -0.044 0.000 1.062 805 A CA -0.702 51.275 52.037 -0.099 0.000 0.682 805 A CB 1.460 20.321 19.000 -0.232 0.000 1.278 805 A HN 0.085 nan 8.150 nan 0.000 0.410 806 E N 0.378 120.587 120.200 0.016 0.000 2.191 806 E HA 0.588 4.938 4.350 -0.000 0.000 0.274 806 E C -0.306 176.290 176.600 -0.007 0.000 0.948 806 E CA -0.686 55.688 56.400 -0.043 0.000 0.802 806 E CB 2.075 31.750 29.700 -0.041 0.000 1.137 806 E HN 0.839 nan 8.360 nan 0.000 0.397 807 A N 3.288 126.026 122.820 -0.136 0.000 2.280 807 A HA 0.338 4.658 4.320 -0.000 0.000 0.320 807 A C -0.383 177.119 177.584 -0.137 0.000 1.366 807 A CA -0.389 51.626 52.037 -0.037 0.000 0.938 807 A CB -0.288 18.675 19.000 -0.061 0.000 1.157 807 A HN 0.686 nan 8.150 nan 0.000 0.536 808 F N 1.922 121.916 119.950 0.074 0.000 2.530 808 F HA 0.376 4.903 4.527 -0.000 0.000 0.292 808 F C 1.446 177.304 175.800 0.098 0.000 1.109 808 F CA 1.224 59.267 58.000 0.072 0.000 1.450 808 F CB 0.386 39.419 39.000 0.055 0.000 1.114 808 F HN 0.587 nan 8.300 nan 0.000 0.560 809 A N -1.021 121.968 122.820 0.282 0.000 2.469 809 A HA 0.666 4.986 4.320 -0.000 0.000 0.299 809 A C -2.127 175.637 177.584 0.300 0.000 1.098 809 A CA -0.467 51.717 52.037 0.245 0.000 0.737 809 A CB 1.355 20.469 19.000 0.189 0.000 1.312 809 A HN 0.085 nan 8.150 nan 0.000 0.414 810 Y N 1.377 121.754 120.300 0.128 0.000 2.358 810 Y HA 0.539 5.089 4.550 0.001 0.000 0.324 810 Y C -1.969 174.026 175.900 0.158 0.000 1.123 810 Y CA -1.751 56.439 58.100 0.150 0.000 1.067 810 Y CB 1.647 40.204 38.460 0.162 0.000 1.230 810 Y HN 0.661 nan 8.280 nan 0.000 0.429 811 D N 6.887 127.331 120.400 0.073 0.000 2.350 811 D HA 0.593 5.232 4.640 -0.000 0.000 0.245 811 D C -0.934 175.300 176.300 -0.109 0.000 1.036 811 D CA 0.178 54.103 54.000 -0.125 0.000 0.848 811 D CB 1.887 42.657 40.800 -0.049 0.000 1.307 811 D HN 0.385 nan 8.370 nan 0.000 0.469 812 F N -1.967 117.804 119.950 -0.299 0.000 2.686 812 F HA 0.670 5.196 4.527 -0.001 0.000 0.311 812 F C -1.097 174.616 175.800 -0.144 0.000 1.128 812 F CA -0.920 56.946 58.000 -0.223 0.000 0.946 812 F CB 1.377 40.172 39.000 -0.341 0.000 1.336 812 F HN -0.009 nan 8.300 nan 0.000 0.457 813 T N 3.341 117.980 114.554 0.142 0.000 2.786 813 T HA 0.524 4.873 4.350 -0.000 0.000 0.283 813 T C -1.211 173.611 174.700 0.203 0.000 0.992 813 T CA -0.349 61.785 62.100 0.057 0.000 0.954 813 T CB 1.264 70.137 68.868 0.008 0.000 0.934 813 T HN 0.750 nan 8.240 nan 0.000 0.440 814 L N 4.949 126.292 121.223 0.199 0.000 2.290 814 L HA 0.447 4.787 4.340 -0.000 0.000 0.284 814 L C -0.277 176.695 176.870 0.169 0.000 1.078 814 L CA -0.109 54.859 54.840 0.214 0.000 0.815 814 L CB 0.340 42.547 42.059 0.247 0.000 1.162 814 L HN 0.516 nan 8.230 nan 0.000 0.435 815 N N 5.076 123.859 118.700 0.139 0.000 2.399 815 N HA 0.510 5.249 4.740 -0.000 0.000 0.295 815 N C -1.460 174.150 175.510 0.167 0.000 1.048 815 N CA -0.233 52.854 53.050 0.062 0.000 0.886 815 N CB 1.976 40.471 38.487 0.012 0.000 1.185 815 N HN 0.607 nan 8.380 nan 0.000 0.487 816 Y N -2.153 118.178 120.300 0.051 0.000 2.638 816 Y HA 0.339 4.888 4.550 -0.003 0.000 0.335 816 Y C -0.987 174.990 175.900 0.128 0.000 1.155 816 Y CA -1.375 56.787 58.100 0.104 0.000 1.046 816 Y CB 0.762 39.284 38.460 0.103 0.000 1.303 816 Y HN 0.206 nan 8.280 nan 0.000 0.460 817 D N 2.704 123.277 120.400 0.289 0.000 2.346 817 D HA 0.011 4.651 4.640 -0.000 0.000 0.260 817 D C 1.066 177.527 176.300 0.267 0.000 1.252 817 D CA 0.166 54.269 54.000 0.173 0.000 0.895 817 D CB 0.937 41.833 40.800 0.159 0.000 1.097 817 D HN 0.781 nan 8.370 nan 0.000 0.489 818 E N 3.103 123.358 120.200 0.093 0.000 2.265 818 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 818 E C 0.462 177.155 176.600 0.154 0.000 0.996 818 E CA 0.909 57.411 56.400 0.171 0.000 0.832 818 E CB -0.407 29.314 29.700 0.034 0.000 0.756 818 E HN 0.552 nan 8.360 nan 0.000 0.491 819 N N 0.826 119.579 118.700 0.089 0.000 2.457 819 N HA 0.052 4.792 4.740 -0.000 0.000 0.180 819 N C 1.677 177.194 175.510 0.011 0.000 1.050 819 N CA 0.830 53.906 53.050 0.044 0.000 0.906 819 N CB 0.158 38.656 38.487 0.019 0.000 0.968 819 N HN 0.302 nan 8.380 nan 0.000 0.445 820 A N -0.097 122.732 122.820 0.016 0.000 1.973 820 A HA 0.293 4.613 4.320 -0.000 0.000 0.210 820 A C 0.108 177.497 177.584 -0.324 0.000 1.200 820 A CA 0.499 52.433 52.037 -0.171 0.000 0.707 820 A CB 0.307 19.200 19.000 -0.178 0.000 0.862 820 A HN 0.085 nan 8.150 nan 0.000 0.461 821 F N -0.094 119.947 119.950 0.152 0.000 2.588 821 F HA 0.510 5.039 4.527 0.004 0.000 0.314 821 F C -0.268 175.613 175.800 0.135 0.000 1.069 821 F CA -0.930 57.123 58.000 0.088 0.000 0.931 821 F CB 1.771 40.769 39.000 -0.004 0.000 1.260 821 F HN 0.048 nan 8.300 nan 0.000 0.465 822 E N 1.056 121.412 120.200 0.259 0.000 2.238 822 E HA 0.174 4.524 4.350 -0.000 0.000 0.267 822 E C -1.644 174.985 176.600 0.047 0.000 0.887 822 E CA -1.057 55.461 56.400 0.195 0.000 0.769 822 E CB 2.680 32.464 29.700 0.139 0.000 1.187 822 E HN 0.521 nan 8.360 nan 0.000 0.416 823 Y N 2.385 122.653 120.300 -0.053 0.000 2.497 823 Y HA -0.008 4.540 4.550 -0.002 0.000 0.334 823 Y C 0.274 176.146 175.900 -0.047 0.000 1.199 823 Y CA 0.471 58.505 58.100 -0.110 0.000 1.425 823 Y CB 0.540 39.010 38.460 0.016 0.000 1.291 823 Y HN 0.313 nan 8.280 nan 0.000 0.562 824 V N 3.841 123.301 119.914 -0.757 0.000 2.870 824 V HA 0.189 4.309 4.120 -0.000 0.000 0.232 824 V C -0.353 175.160 176.094 -0.968 0.000 1.161 824 V CA 0.953 62.866 62.300 -0.645 0.000 1.204 824 V CB 0.181 31.808 31.823 -0.327 0.000 1.003 824 V HN 0.856 nan 8.190 nan 0.000 0.499 825 E N -0.571 119.040 120.200 -0.983 0.000 2.422 825 E HA 0.679 5.029 4.350 -0.000 0.000 0.280 825 E C -1.181 175.327 176.600 -0.152 0.000 1.091 825 E CA -0.571 55.517 56.400 -0.521 0.000 0.849 825 E CB 1.805 31.354 29.700 -0.250 0.000 1.353 825 E HN 0.257 nan 8.360 nan 0.000 0.449 826 A N 1.357 124.196 122.820 0.032 0.000 2.355 826 A HA 0.772 5.092 4.320 -0.000 0.000 0.324 826 A C -1.005 176.569 177.584 -0.016 0.000 1.117 826 A CA -0.731 51.337 52.037 0.052 0.000 0.785 826 A CB 1.075 20.122 19.000 0.078 0.000 1.254 826 A HN 0.461 nan 8.150 nan 0.000 0.453 827 I N 1.900 122.464 120.570 -0.011 0.000 2.548 827 I HA 0.414 4.584 4.170 -0.000 0.000 0.287 827 I C -0.026 176.085 176.117 -0.010 0.000 1.103 827 I CA 0.104 61.389 61.300 -0.025 0.000 1.049 827 I CB 1.745 39.729 38.000 -0.027 0.000 1.232 827 I HN 0.879 nan 8.210 nan 0.000 0.429 828 S N 4.533 120.221 115.700 -0.021 0.000 2.667 828 S HA 0.669 5.139 4.470 -0.000 0.000 0.292 828 S C -0.732 173.868 174.600 0.001 0.000 1.126 828 S CA -0.891 57.309 58.200 -0.001 0.000 0.881 828 S CB 2.637 65.838 63.200 0.002 0.000 1.132 828 S HN 0.433 nan 8.310 nan 0.000 0.492 829 D N 0.559 120.969 120.400 0.016 0.000 2.398 829 D HA 0.205 4.845 4.640 -0.000 0.000 0.247 829 D C 0.856 177.174 176.300 0.030 0.000 1.227 829 D CA -0.230 53.782 54.000 0.020 0.000 0.980 829 D CB 0.552 41.366 40.800 0.023 0.000 1.106 829 D HN 0.769 nan 8.370 nan 0.000 0.493 830 D N -0.165 120.254 120.400 0.032 0.000 2.133 830 D HA -0.129 4.511 4.640 -0.000 0.000 0.192 830 D C 1.614 177.952 176.300 0.062 0.000 1.001 830 D CA 1.609 55.634 54.000 0.042 0.000 0.844 830 D CB -0.062 40.759 40.800 0.035 0.000 0.944 830 D HN 0.463 nan 8.370 nan 0.000 0.447 831 G N -1.060 107.776 108.800 0.060 0.000 3.314 831 G HA2 0.272 4.232 3.960 -0.000 0.000 0.238 831 G HA3 0.272 4.232 3.960 -0.000 0.000 0.238 831 G C -0.349 174.608 174.900 0.094 0.000 1.184 831 G CA -0.126 45.017 45.100 0.073 0.000 0.806 831 G HN 0.155 nan 8.290 nan 0.000 0.536 832 V N 0.089 120.063 119.914 0.101 0.000 2.540 832 V HA 0.544 4.664 4.120 -0.000 0.000 0.302 832 V C -1.038 175.151 176.094 0.158 0.000 1.035 832 V CA -1.370 61.007 62.300 0.128 0.000 0.873 832 V CB 1.631 33.515 31.823 0.101 0.000 0.992 832 V HN 0.149 nan 8.190 nan 0.000 0.428 833 F N 4.557 124.538 119.950 0.051 0.000 2.404 833 F HA 0.752 5.280 4.527 0.000 0.000 0.339 833 F C -0.300 175.521 175.800 0.035 0.000 1.105 833 F CA -0.389 57.634 58.000 0.039 0.000 1.087 833 F CB 1.519 40.540 39.000 0.035 0.000 1.143 833 F HN 0.303 nan 8.300 nan 0.000 0.491 834 V N 5.906 125.446 119.914 -0.623 0.000 2.443 834 V HA 0.243 4.363 4.120 -0.000 0.000 0.293 834 V C -0.744 175.050 176.094 -0.499 0.000 1.021 834 V CA -0.943 61.141 62.300 -0.360 0.000 0.848 834 V CB 1.381 33.084 31.823 -0.200 0.000 0.998 834 V HN 0.728 nan 8.190 nan 0.000 0.424 835 N N 4.247 122.827 118.700 -0.200 0.000 2.500 835 N HA 0.537 5.276 4.740 -0.000 0.000 0.236 835 N C -0.398 175.038 175.510 -0.123 0.000 1.022 835 N CA -0.125 52.865 53.050 -0.099 0.000 0.935 835 N CB 1.625 40.170 38.487 0.096 0.000 1.147 835 N HN 0.803 nan 8.380 nan 0.000 0.512 836 A N 3.370 126.120 122.820 -0.116 0.000 2.288 836 A HA 0.638 4.958 4.320 -0.000 0.000 0.320 836 A C -0.435 177.091 177.584 -0.097 0.000 1.217 836 A CA -0.668 51.292 52.037 -0.128 0.000 0.840 836 A CB 0.568 19.528 19.000 -0.066 0.000 1.179 836 A HN 0.726 nan 8.150 nan 0.000 0.504 837 K N 1.707 122.007 120.400 -0.168 0.000 2.464 837 K HA 0.511 4.831 4.320 -0.000 0.000 0.253 837 K C -0.802 175.654 176.600 -0.241 0.000 0.933 837 K CA -0.669 55.533 56.287 -0.143 0.000 0.801 837 K CB 1.508 33.960 32.500 -0.081 0.000 1.271 837 K HN 0.416 nan 8.250 nan 0.000 0.430 838 K N 4.235 124.496 120.400 -0.232 0.000 2.378 838 K HA 0.149 4.469 4.320 -0.000 0.000 0.288 838 K C 0.316 176.851 176.600 -0.109 0.000 1.057 838 K CA -0.212 55.948 56.287 -0.211 0.000 0.971 838 K CB 0.222 32.652 32.500 -0.118 0.000 0.975 838 K HN 0.784 nan 8.250 nan 0.000 0.475 839 I N 3.123 123.627 120.570 -0.111 0.000 2.202 839 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 839 I C 0.543 176.625 176.117 -0.057 0.000 1.091 839 I CA 1.250 62.503 61.300 -0.078 0.000 1.368 839 I CB -0.068 37.883 38.000 -0.082 0.000 1.058 839 I HN 0.740 nan 8.210 nan 0.000 0.410 840 E N -0.721 119.441 120.200 -0.062 0.000 2.409 840 E HA 0.197 4.547 4.350 -0.000 0.000 0.280 840 E C -1.594 174.975 176.600 -0.052 0.000 1.079 840 E CA -0.944 55.428 56.400 -0.046 0.000 0.840 840 E CB 0.622 30.290 29.700 -0.054 0.000 1.309 840 E HN -0.174 nan 8.360 nan 0.000 0.447 841 D N 0.457 120.844 120.400 -0.021 0.000 2.533 841 D HA 0.296 4.936 4.640 -0.000 0.000 0.236 841 D C 1.122 177.300 176.300 -0.203 0.000 1.137 841 D CA 2.261 56.255 54.000 -0.010 0.000 0.867 841 D CB 0.908 41.733 40.800 0.042 0.000 1.170 841 D HN 0.891 nan 8.370 nan 0.000 0.474 842 G N 1.992 110.451 108.800 -0.569 0.000 2.213 842 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.226 842 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.226 842 G C 0.242 174.607 174.900 -0.891 0.000 0.992 842 G CA -0.218 44.217 45.100 -1.108 0.000 0.632 842 G HN 0.492 nan 8.290 nan 0.000 0.511 843 K N 0.145 120.296 120.400 -0.415 0.000 2.615 843 K HA 0.570 4.889 4.320 -0.000 0.000 0.249 843 K C -1.183 175.359 176.600 -0.097 0.000 0.977 843 K CA -0.607 55.579 56.287 -0.167 0.000 0.833 843 K CB 3.071 35.489 32.500 -0.137 0.000 1.208 843 K HN 0.078 nan 8.250 nan 0.000 0.443 844 V N 2.848 122.718 119.914 -0.072 0.000 2.444 844 V HA 0.378 4.498 4.120 -0.000 0.000 0.294 844 V C -0.349 175.613 176.094 -0.220 0.000 1.022 844 V CA -0.857 61.306 62.300 -0.228 0.000 0.850 844 V CB 1.629 33.212 31.823 -0.400 0.000 0.992 844 V HN 0.557 nan 8.190 nan 0.000 0.426 845 R N 3.919 124.274 120.500 -0.242 0.000 2.265 845 R HA 0.598 4.938 4.340 -0.000 0.000 0.314 845 R C -1.165 174.911 176.300 -0.372 0.000 1.053 845 R CA -0.052 55.888 56.100 -0.266 0.000 0.931 845 R CB 1.083 31.273 30.300 -0.183 0.000 1.024 845 R HN 0.504 nan 8.270 nan 0.000 0.457 846 V N 6.384 125.928 119.914 -0.617 0.000 2.444 846 V HA 0.403 4.523 4.120 -0.000 0.000 0.294 846 V C -0.960 174.757 176.094 -0.628 0.000 1.022 846 V CA -0.944 60.915 62.300 -0.734 0.000 0.850 846 V CB 1.551 32.607 31.823 -1.279 0.000 0.992 846 V HN 0.491 nan 8.190 nan 0.000 0.426 847 L N 6.130 127.164 121.223 -0.316 0.000 2.276 847 L HA 0.568 4.908 4.340 -0.000 0.000 0.286 847 L C -0.100 176.741 176.870 -0.048 0.000 1.024 847 L CA -0.143 54.609 54.840 -0.147 0.000 0.826 847 L CB 1.630 43.667 42.059 -0.037 0.000 1.211 847 L HN 0.429 nan 8.230 nan 0.000 0.422 848 V N 2.180 122.099 119.914 0.007 0.000 2.435 848 V HA 0.681 4.801 4.120 -0.000 0.000 0.290 848 V C 0.128 176.345 176.094 0.205 0.000 1.030 848 V CA -0.422 61.957 62.300 0.131 0.000 0.881 848 V CB 1.725 33.676 31.823 0.213 0.000 0.983 848 V HN 0.796 nan 8.190 nan 0.000 0.445 849 S N 2.338 118.181 115.700 0.237 0.000 2.594 849 S HA 0.389 4.859 4.470 -0.000 0.000 0.296 849 S C -0.184 174.542 174.600 0.210 0.000 1.124 849 S CA -0.401 57.934 58.200 0.226 0.000 1.011 849 S CB 1.811 65.139 63.200 0.213 0.000 1.016 849 S HN 0.796 nan 8.310 nan 0.000 0.485 850 S N 2.119 117.928 115.700 0.183 0.000 2.552 850 S HA 0.228 4.698 4.470 -0.000 0.000 0.289 850 S C 0.581 175.271 174.600 0.151 0.000 1.304 850 S CA -0.208 58.083 58.200 0.153 0.000 1.063 850 S CB -0.093 63.190 63.200 0.138 0.000 0.848 850 S HN 0.662 nan 8.310 nan 0.000 0.499 851 L N 4.066 125.365 121.223 0.128 0.000 2.959 851 L HA 0.150 4.490 4.340 -0.000 0.000 0.259 851 L C 1.899 178.820 176.870 0.084 0.000 1.185 851 L CA 0.174 55.075 54.840 0.102 0.000 0.998 851 L CB -0.032 42.094 42.059 0.113 0.000 1.337 851 L HN 0.823 nan 8.230 nan 0.000 0.555 852 T N -4.524 110.083 114.554 0.088 0.000 3.065 852 T HA 0.171 4.521 4.350 -0.000 0.000 0.252 852 T C 1.558 176.306 174.700 0.080 0.000 1.099 852 T CA 0.709 62.851 62.100 0.071 0.000 1.063 852 T CB 0.656 69.558 68.868 0.056 0.000 0.948 852 T HN 0.365 nan 8.240 nan 0.000 0.506 853 G N 0.849 109.717 108.800 0.115 0.000 2.176 853 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.253 853 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.253 853 G C -0.183 174.843 174.900 0.211 0.000 0.979 853 G CA 0.136 45.320 45.100 0.140 0.000 0.641 853 G HN 0.604 nan 8.290 nan 0.000 0.530 854 E N 0.387 120.685 120.200 0.164 0.000 2.299 854 E HA 0.514 4.863 4.350 -0.000 0.000 0.265 854 E C -2.603 173.912 176.600 -0.143 0.000 0.911 854 E CA -1.955 54.489 56.400 0.074 0.000 0.789 854 E CB 1.844 31.550 29.700 0.010 0.000 1.246 854 E HN 0.068 nan 8.360 nan 0.000 0.427 855 P HA 0.070 nan 4.420 nan 0.000 0.270 855 P C -0.135 176.972 177.300 -0.321 0.000 1.223 855 P CA -0.089 62.527 63.100 -0.806 0.000 0.785 855 P CB 0.420 31.654 31.700 -0.777 0.000 0.923 856 L N 3.373 124.454 121.223 -0.236 0.000 2.455 856 L HA 0.170 4.510 4.340 -0.000 0.000 0.272 856 L C -1.623 175.173 176.870 -0.124 0.000 1.174 856 L CA -1.477 53.302 54.840 -0.102 0.000 0.869 856 L CB -0.444 41.594 42.059 -0.035 0.000 1.130 856 L HN 0.291 nan 8.230 nan 0.000 0.474 857 P HA 0.208 nan 4.420 nan 0.000 0.275 857 P C -0.657 176.589 177.300 -0.089 0.000 1.228 857 P CA -0.442 62.608 63.100 -0.083 0.000 0.786 857 P CB 1.114 32.782 31.700 -0.053 0.000 0.927 858 A N 2.645 125.407 122.820 -0.096 0.000 2.259 858 A HA 0.362 4.682 4.320 -0.000 0.000 0.278 858 A C 0.532 178.072 177.584 -0.072 0.000 1.107 858 A CA -0.414 51.563 52.037 -0.101 0.000 0.828 858 A CB -0.079 18.858 19.000 -0.104 0.000 1.111 858 A HN 0.559 nan 8.150 nan 0.000 0.498 859 K N -0.841 119.516 120.400 -0.070 0.000 3.016 859 K HA -0.174 4.146 4.320 -0.000 0.000 0.262 859 K C -0.038 176.538 176.600 -0.040 0.000 1.043 859 K CA 1.683 57.939 56.287 -0.052 0.000 0.761 859 K CB -1.814 30.660 32.500 -0.044 0.000 1.230 859 K HN 1.036 nan 8.250 nan 0.000 0.485 860 E N -2.104 118.072 120.200 -0.040 0.000 2.413 860 E HA 0.373 4.723 4.350 -0.000 0.000 0.277 860 E C -0.588 176.004 176.600 -0.013 0.000 0.958 860 E CA -1.105 55.281 56.400 -0.024 0.000 0.779 860 E CB 1.513 31.203 29.700 -0.017 0.000 1.278 860 E HN -0.143 nan 8.360 nan 0.000 0.456 861 V N 3.178 123.089 119.914 -0.004 0.000 2.485 861 V HA -0.024 4.096 4.120 -0.000 0.000 0.287 861 V C 1.091 177.206 176.094 0.036 0.000 1.022 861 V CA 0.436 62.742 62.300 0.009 0.000 1.067 861 V CB -0.025 31.800 31.823 0.004 0.000 0.967 861 V HN 0.655 nan 8.190 nan 0.000 0.479 862 L N 4.048 125.315 121.223 0.074 0.000 2.388 862 L HA 0.484 4.824 4.340 -0.000 0.000 0.209 862 L C 0.985 177.932 176.870 0.130 0.000 1.061 862 L CA 0.765 55.676 54.840 0.118 0.000 0.834 862 L CB 0.040 42.218 42.059 0.198 0.000 1.029 862 L HN 0.714 nan 8.230 nan 0.000 0.473 863 A N 0.137 123.048 122.820 0.151 0.000 2.449 863 A HA 0.651 4.971 4.320 -0.000 0.000 0.302 863 A C -1.083 176.572 177.584 0.118 0.000 1.048 863 A CA -0.540 51.585 52.037 0.146 0.000 0.708 863 A CB 1.322 20.459 19.000 0.229 0.000 1.274 863 A HN 0.006 nan 8.150 nan 0.000 0.410 864 K N 1.289 121.734 120.400 0.075 0.000 2.307 864 K HA 0.553 4.872 4.320 -0.000 0.000 0.263 864 K C -1.225 175.409 176.600 0.056 0.000 0.973 864 K CA -0.540 55.775 56.287 0.047 0.000 0.846 864 K CB 2.153 34.660 32.500 0.013 0.000 1.100 864 K HN 0.380 nan 8.250 nan 0.000 0.438 865 V N 4.089 124.043 119.914 0.067 0.000 2.350 865 V HA 0.180 4.299 4.120 -0.000 0.000 0.276 865 V C -0.110 175.977 176.094 -0.012 0.000 1.028 865 V CA -0.909 61.443 62.300 0.086 0.000 0.860 865 V CB 1.367 33.271 31.823 0.134 0.000 0.990 865 V HN 0.448 nan 8.190 nan 0.000 0.453 866 V N 7.173 127.056 119.914 -0.050 0.000 2.432 866 V HA 0.456 4.576 4.120 -0.000 0.000 0.275 866 V C 0.003 175.991 176.094 -0.177 0.000 1.043 866 V CA -0.340 61.888 62.300 -0.120 0.000 0.925 866 V CB 1.139 32.886 31.823 -0.127 0.000 0.985 866 V HN 0.609 nan 8.190 nan 0.000 0.466 867 L N 4.816 125.921 121.223 -0.196 0.000 2.342 867 L HA 0.663 5.003 4.340 -0.000 0.000 0.271 867 L C 0.032 176.887 176.870 -0.027 0.000 1.008 867 L CA -0.758 53.952 54.840 -0.217 0.000 0.818 867 L CB 2.217 43.952 42.059 -0.540 0.000 1.296 867 L HN 0.573 nan 8.230 nan 0.000 0.427 868 R N 1.905 122.448 120.500 0.070 0.000 2.255 868 R HA 0.624 4.964 4.340 -0.000 0.000 0.326 868 R C -0.441 176.004 176.300 0.242 0.000 0.986 868 R CA -0.444 55.727 56.100 0.119 0.000 0.847 868 R CB 1.443 31.768 30.300 0.041 0.000 1.111 868 R HN 0.761 nan 8.270 nan 0.000 0.452 869 A N 3.347 126.289 122.820 0.204 0.000 2.488 869 A HA 0.075 4.395 4.320 -0.000 0.000 0.249 869 A C 0.366 177.904 177.584 -0.078 0.000 1.083 869 A CA -0.152 51.870 52.037 -0.025 0.000 0.768 869 A CB 0.690 19.672 19.000 -0.031 0.000 1.017 869 A HN 0.931 nan 8.150 nan 0.000 0.496 870 E N 0.609 120.712 120.200 -0.162 0.000 2.421 870 E HA 0.451 4.801 4.350 -0.000 0.000 0.209 870 E C 0.033 176.581 176.600 -0.087 0.000 0.871 870 E CA 1.115 57.468 56.400 -0.078 0.000 1.064 870 E CB 0.881 30.562 29.700 -0.032 0.000 1.075 870 E HN 0.953 nan 8.360 nan 0.000 0.513 871 A N 0.856 123.591 122.820 -0.141 0.000 2.513 871 A HA 0.544 4.864 4.320 -0.000 0.000 0.296 871 A C -1.402 176.103 177.584 -0.133 0.000 1.052 871 A CA -1.088 50.885 52.037 -0.107 0.000 0.714 871 A CB 0.746 19.699 19.000 -0.079 0.000 1.279 871 A HN 0.004 nan 8.150 nan 0.000 0.397 872 K N 0.848 121.194 120.400 -0.090 0.000 2.472 872 K HA 0.292 4.612 4.320 -0.000 0.000 0.269 872 K C 0.139 176.693 176.600 -0.077 0.000 1.056 872 K CA 1.196 57.438 56.287 -0.075 0.000 1.158 872 K CB -0.372 32.101 32.500 -0.046 0.000 0.821 872 K HN 0.833 nan 8.250 nan 0.000 0.486 873 T N 0.844 115.351 114.554 -0.079 0.000 3.047 873 T HA 0.304 4.654 4.350 -0.000 0.000 0.340 873 T C -1.745 172.934 174.700 -0.034 0.000 1.421 873 T CA -0.892 61.173 62.100 -0.059 0.000 1.090 873 T CB 1.149 69.968 68.868 -0.082 0.000 1.292 873 T HN 0.579 nan 8.240 nan 0.000 0.480 874 E N 1.755 121.947 120.200 -0.012 0.000 2.175 874 E HA 0.597 4.947 4.350 -0.000 0.000 0.278 874 E C 0.787 177.398 176.600 0.017 0.000 0.969 874 E CA 0.880 57.281 56.400 0.003 0.000 0.796 874 E CB 0.927 30.629 29.700 0.003 0.000 1.104 874 E HN 1.175 nan 8.360 nan 0.000 0.395 875 G N 3.507 112.325 108.800 0.030 0.000 2.371 875 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.299 875 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.299 875 G C 0.101 175.038 174.900 0.060 0.000 1.014 875 G CA 0.690 45.816 45.100 0.044 0.000 1.097 875 G HN 0.470 nan 8.290 nan 0.000 0.512 876 S N -0.157 115.594 115.700 0.085 0.000 2.510 876 S HA 0.279 4.748 4.470 -0.000 0.000 0.279 876 S C 0.785 175.481 174.600 0.161 0.000 1.284 876 S CA -0.533 57.743 58.200 0.127 0.000 1.059 876 S CB 0.280 63.580 63.200 0.166 0.000 0.901 876 S HN 0.576 nan 8.310 nan 0.000 0.491 877 N N 4.635 123.416 118.700 0.134 0.000 2.520 877 N HA 0.233 4.973 4.740 -0.000 0.000 0.273 877 N C -1.131 174.464 175.510 0.142 0.000 1.155 877 N CA -0.080 53.039 53.050 0.115 0.000 0.967 877 N CB 0.402 38.936 38.487 0.078 0.000 1.092 877 N HN 0.573 nan 8.380 nan 0.000 0.457 878 L N 2.497 123.783 121.223 0.105 0.000 2.325 878 L HA 0.349 4.689 4.340 -0.000 0.000 0.281 878 L C -0.283 176.623 176.870 0.060 0.000 1.004 878 L CA -0.618 54.274 54.840 0.086 0.000 0.823 878 L CB 1.702 43.778 42.059 0.029 0.000 1.236 878 L HN 0.548 nan 8.230 nan 0.000 0.415 879 S N 2.117 117.858 115.700 0.068 0.000 2.549 879 S HA 0.762 5.232 4.470 -0.000 0.000 0.280 879 S C -0.829 173.805 174.600 0.058 0.000 1.109 879 S CA -0.795 57.434 58.200 0.049 0.000 0.905 879 S CB 2.275 65.501 63.200 0.044 0.000 1.081 879 S HN 0.162 nan 8.310 nan 0.000 0.477 880 V N 2.800 122.738 119.914 0.040 0.000 2.398 880 V HA 0.785 4.904 4.120 -0.000 0.000 0.286 880 V C 0.506 176.642 176.094 0.070 0.000 1.026 880 V CA -0.115 62.223 62.300 0.062 0.000 0.868 880 V CB 1.080 32.890 31.823 -0.021 0.000 0.982 880 V HN 1.210 nan 8.190 nan 0.000 0.443 881 T N 0.585 115.194 114.554 0.092 0.000 2.864 881 T HA 0.503 4.853 4.350 -0.000 0.000 0.289 881 T C 0.215 174.966 174.700 0.086 0.000 1.082 881 T CA -0.608 61.536 62.100 0.072 0.000 1.009 881 T CB 1.359 70.255 68.868 0.046 0.000 1.234 881 T HN 0.550 nan 8.240 nan 0.000 0.526 882 N N 0.167 118.907 118.700 0.067 0.000 2.727 882 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 882 N C -0.688 174.880 175.510 0.096 0.000 1.048 882 N CA 0.758 53.845 53.050 0.062 0.000 0.714 882 N CB -1.486 37.021 38.487 0.032 0.000 0.959 882 N HN 0.707 nan 8.380 nan 0.000 0.544 883 S N -0.180 115.600 115.700 0.134 0.000 2.525 883 S HA 0.714 5.184 4.470 -0.000 0.000 0.278 883 S C 0.151 174.875 174.600 0.207 0.000 1.234 883 S CA -0.039 58.288 58.200 0.212 0.000 1.058 883 S CB 1.710 65.064 63.200 0.257 0.000 0.983 883 S HN 0.589 nan 8.310 nan 0.000 0.495 884 S N 0.638 116.496 115.700 0.264 0.000 2.596 884 S HA 0.791 5.261 4.470 -0.000 0.000 0.270 884 S C -0.825 173.962 174.600 0.312 0.000 1.155 884 S CA -0.928 57.408 58.200 0.227 0.000 0.827 884 S CB 0.947 64.229 63.200 0.137 0.000 1.130 884 S HN 0.932 nan 8.310 nan 0.000 0.467 885 V N -1.499 118.560 119.914 0.241 0.000 2.914 885 V HA 1.002 5.122 4.120 -0.000 0.000 0.314 885 V C 0.201 176.413 176.094 0.197 0.000 1.084 885 V CA -0.342 62.102 62.300 0.240 0.000 0.963 885 V CB 1.268 33.189 31.823 0.163 0.000 1.025 885 V HN 1.440 nan 8.190 nan 0.000 0.432 886 G N 2.080 110.998 108.800 0.197 0.000 2.372 886 G HA2 0.597 4.557 3.960 -0.000 0.000 0.323 886 G HA3 0.597 4.557 3.960 -0.000 0.000 0.323 886 G C -0.714 174.343 174.900 0.261 0.000 1.152 886 G CA -0.166 45.030 45.100 0.160 0.000 0.906 886 G HN 1.085 nan 8.290 nan 0.000 0.460 887 D N 0.875 121.433 120.400 0.264 0.000 2.478 887 D HA 0.366 5.006 4.640 -0.000 0.000 0.274 887 D C 1.723 178.156 176.300 0.222 0.000 1.234 887 D CA 0.067 54.284 54.000 0.362 0.000 1.069 887 D CB 0.153 41.169 40.800 0.361 0.000 1.113 887 D HN 0.355 nan 8.370 nan 0.000 0.571 888 G N -0.975 107.898 108.800 0.122 0.000 2.450 888 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.220 888 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.220 888 G C 0.986 175.769 174.900 -0.195 0.000 1.130 888 G CA 1.080 45.984 45.100 -0.326 0.000 0.760 888 G HN 0.765 nan 8.290 nan 0.000 0.557 889 E N -0.357 119.811 120.200 -0.053 0.000 2.444 889 E HA 0.360 4.710 4.350 -0.000 0.000 0.191 889 E C 1.431 178.010 176.600 -0.036 0.000 1.041 889 E CA 0.270 56.642 56.400 -0.046 0.000 0.883 889 E CB -0.123 29.568 29.700 -0.015 0.000 1.024 889 E HN 0.386 nan 8.360 nan 0.000 0.470 890 G N 1.440 110.224 108.800 -0.028 0.000 2.148 890 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.254 890 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.254 890 G C 0.087 174.964 174.900 -0.039 0.000 0.981 890 G CA 0.196 45.283 45.100 -0.022 0.000 0.670 890 G HN 0.289 nan 8.290 nan 0.000 0.528 891 L N 0.697 121.890 121.223 -0.050 0.000 2.367 891 L HA 0.481 4.821 4.340 -0.000 0.000 0.275 891 L C 0.731 177.372 176.870 -0.381 0.000 1.129 891 L CA -0.679 54.061 54.840 -0.167 0.000 0.839 891 L CB 1.369 43.360 42.059 -0.112 0.000 1.133 891 L HN -0.029 nan 8.230 nan 0.000 0.453 892 V N 3.035 122.712 119.914 -0.396 0.000 2.472 892 V HA 0.356 4.476 4.120 -0.000 0.000 0.290 892 V C -0.277 175.542 176.094 -0.458 0.000 1.037 892 V CA -0.658 61.452 62.300 -0.317 0.000 0.908 892 V CB 1.302 33.061 31.823 -0.106 0.000 0.985 892 V HN 0.571 nan 8.190 nan 0.000 0.454 893 H N 3.028 122.136 119.070 0.064 0.000 2.727 893 H HA 0.394 4.950 4.556 -0.000 0.000 0.330 893 H C -0.579 174.787 175.328 0.062 0.000 0.986 893 H CA -0.789 55.291 56.048 0.053 0.000 1.251 893 H CB 1.684 31.474 29.762 0.047 0.000 1.493 893 H HN 0.603 nan 8.280 nan 0.000 0.515 894 E N 3.446 123.735 120.200 0.148 0.000 2.392 894 E HA 0.178 4.528 4.350 -0.000 0.000 0.264 894 E C 0.749 177.416 176.600 0.111 0.000 1.024 894 E CA -0.120 56.348 56.400 0.114 0.000 0.903 894 E CB 1.456 31.204 29.700 0.081 0.000 0.963 894 E HN 0.598 nan 8.360 nan 0.000 0.432 895 I N -2.253 118.382 120.570 0.109 0.000 2.934 895 I HA 0.698 4.868 4.170 -0.000 0.000 0.306 895 I C -0.332 175.829 176.117 0.074 0.000 1.110 895 I CA -1.374 59.975 61.300 0.081 0.000 1.019 895 I CB 2.080 40.120 38.000 0.067 0.000 1.227 895 I HN 0.352 nan 8.210 nan 0.000 0.434 896 A N 2.930 125.778 122.820 0.047 0.000 2.407 896 A HA 0.647 4.966 4.320 -0.000 0.000 0.248 896 A C 0.592 178.202 177.584 0.044 0.000 1.082 896 A CA 0.344 52.404 52.037 0.039 0.000 0.785 896 A CB -0.029 18.984 19.000 0.021 0.000 1.020 896 A HN 1.108 nan 8.150 nan 0.000 0.489 897 G N -0.588 108.237 108.800 0.042 0.000 2.535 897 G HA2 0.520 4.480 3.960 -0.000 0.000 0.282 897 G HA3 0.520 4.480 3.960 -0.000 0.000 0.282 897 G C -0.090 174.822 174.900 0.020 0.000 1.350 897 G CA 0.415 45.539 45.100 0.040 0.000 1.039 897 G HN 0.997 nan 8.290 nan 0.000 0.509 898 T N -1.207 113.355 114.554 0.013 0.000 2.821 898 T HA 0.544 4.894 4.350 -0.000 0.000 0.306 898 T C -1.315 173.389 174.700 0.006 0.000 1.313 898 T CA -0.582 61.520 62.100 0.002 0.000 1.012 898 T CB 1.736 70.596 68.868 -0.013 0.000 1.298 898 T HN 0.836 nan 8.240 nan 0.000 0.502 899 E N 1.541 121.746 120.200 0.008 0.000 2.429 899 E HA 0.729 5.079 4.350 -0.000 0.000 0.276 899 E C -1.501 175.107 176.600 0.013 0.000 0.953 899 E CA -1.048 55.361 56.400 0.016 0.000 0.787 899 E CB 2.512 32.227 29.700 0.024 0.000 1.307 899 E HN 0.498 nan 8.360 nan 0.000 0.458 900 K N 0.476 120.889 120.400 0.022 0.000 2.546 900 K HA 0.315 4.635 4.320 -0.000 0.000 0.264 900 K C -1.554 175.072 176.600 0.043 0.000 0.937 900 K CA -0.519 55.782 56.287 0.024 0.000 0.833 900 K CB 2.293 34.801 32.500 0.012 0.000 1.378 900 K HN 0.764 nan 8.250 nan 0.000 0.432 901 T N -0.909 113.673 114.554 0.047 0.000 2.929 901 T HA 0.615 4.965 4.350 -0.000 0.000 0.284 901 T C -0.795 173.951 174.700 0.077 0.000 1.014 901 T CA -0.770 61.371 62.100 0.067 0.000 1.051 901 T CB 1.680 70.582 68.868 0.056 0.000 1.028 901 T HN 0.247 nan 8.240 nan 0.000 0.485 902 V N 1.708 121.692 119.914 0.116 0.000 2.789 902 V HA 0.510 4.630 4.120 -0.000 0.000 0.311 902 V C -1.207 174.959 176.094 0.119 0.000 1.073 902 V CA -1.080 61.302 62.300 0.137 0.000 0.921 902 V CB 2.082 34.037 31.823 0.220 0.000 1.009 902 V HN 1.065 nan 8.190 nan 0.000 0.426 903 N N 6.022 124.771 118.700 0.082 0.000 2.426 903 N HA 0.577 5.316 4.740 -0.000 0.000 0.275 903 N C -0.885 174.641 175.510 0.027 0.000 1.019 903 N CA -0.430 52.646 53.050 0.043 0.000 0.941 903 N CB 1.422 39.926 38.487 0.029 0.000 1.123 903 N HN 0.556 nan 8.380 nan 0.000 0.486 904 I N 4.076 124.629 120.570 -0.028 0.000 2.359 904 I HA 0.412 4.582 4.170 -0.000 0.000 0.294 904 I C 0.203 176.287 176.117 -0.054 0.000 0.987 904 I CA -0.834 60.421 61.300 -0.075 0.000 1.225 904 I CB 0.826 38.693 38.000 -0.223 0.000 1.366 904 I HN 0.412 nan 8.210 nan 0.000 0.466 905 I N 1.482 122.031 120.570 -0.036 0.000 2.797 905 I HA 0.614 4.784 4.170 -0.000 0.000 0.307 905 I C -0.289 175.810 176.117 -0.029 0.000 1.033 905 I CA -0.880 60.405 61.300 -0.026 0.000 1.071 905 I CB 1.926 39.920 38.000 -0.010 0.000 1.255 905 I HN 0.395 nan 8.210 nan 0.000 0.445 906 E N 2.197 122.383 120.200 -0.024 0.000 2.398 906 E HA 0.328 4.678 4.350 -0.000 0.000 0.263 906 E C 0.724 177.315 176.600 -0.015 0.000 1.046 906 E CA 0.381 56.768 56.400 -0.022 0.000 0.908 906 E CB 1.330 31.019 29.700 -0.018 0.000 0.963 906 E HN 0.810 nan 8.360 nan 0.000 0.431 907 G N 2.509 111.301 108.800 -0.014 0.000 3.233 907 G HA2 0.016 3.976 3.960 -0.000 0.000 0.234 907 G HA3 0.016 3.976 3.960 -0.000 0.000 0.234 907 G C -0.092 174.804 174.900 -0.006 0.000 1.137 907 G CA 0.232 45.327 45.100 -0.008 0.000 0.763 907 G HN 0.595 nan 8.290 nan 0.000 0.549 908 T N -0.051 114.499 114.554 -0.007 0.000 2.946 908 T HA 0.289 4.639 4.350 -0.000 0.000 0.312 908 T C 0.755 175.454 174.700 -0.003 0.000 1.066 908 T CA -0.153 61.943 62.100 -0.006 0.000 1.138 908 T CB 1.568 70.432 68.868 -0.007 0.000 1.014 908 T HN 0.078 nan 8.240 nan 0.000 0.544 909 S N 2.830 118.529 115.700 -0.002 0.000 2.579 909 S HA 0.308 4.778 4.470 -0.000 0.000 0.275 909 S C -2.035 172.566 174.600 0.002 0.000 1.345 909 S CA -1.290 56.910 58.200 0.001 0.000 1.031 909 S CB -0.457 62.744 63.200 0.002 0.000 0.892 909 S HN 0.651 nan 8.310 nan 0.000 0.529 910 P HA 0.191 nan 4.420 nan 0.000 0.275 910 P C -0.558 176.744 177.300 0.004 0.000 1.228 910 P CA -0.395 62.709 63.100 0.006 0.000 0.786 910 P CB 0.261 31.969 31.700 0.013 0.000 0.927 911 E N 1.828 122.026 120.200 -0.002 0.000 2.415 911 E HA 0.040 4.389 4.350 -0.000 0.000 0.263 911 E C -0.391 176.201 176.600 -0.013 0.000 0.995 911 E CA -0.121 56.272 56.400 -0.012 0.000 0.915 911 E CB 0.168 29.857 29.700 -0.018 0.000 0.951 911 E HN 0.350 nan 8.360 nan 0.000 0.449 912 I N 5.381 125.936 120.570 -0.025 0.000 2.322 912 I HA 0.084 4.254 4.170 -0.000 0.000 0.292 912 I C -0.520 175.512 176.117 -0.142 0.000 1.060 912 I CA -0.530 60.744 61.300 -0.044 0.000 1.309 912 I CB 1.027 39.018 38.000 -0.016 0.000 1.415 912 I HN 0.209 nan 8.210 nan 0.000 0.492 913 V N 7.846 127.655 119.914 -0.175 0.000 2.357 913 V HA 0.262 4.382 4.120 -0.000 0.000 0.284 913 V C 0.200 176.034 176.094 -0.433 0.000 1.018 913 V CA -0.689 61.479 62.300 -0.221 0.000 0.841 913 V CB 1.753 33.514 31.823 -0.104 0.000 0.991 913 V HN 0.352 nan 8.190 nan 0.000 0.437 914 V N 5.742 125.343 119.914 -0.523 0.000 2.498 914 V HA 0.403 4.523 4.120 -0.000 0.000 0.279 914 V C 0.102 176.031 176.094 -0.274 0.000 1.048 914 V CA -0.118 61.727 62.300 -0.760 0.000 0.967 914 V CB 1.226 32.719 31.823 -0.549 0.000 0.988 914 V HN 1.004 nan 8.190 nan 0.000 0.473 915 N N 4.565 123.221 118.700 -0.073 0.000 2.416 915 N HA 0.561 5.301 4.740 -0.000 0.000 0.276 915 N C -2.948 172.657 175.510 0.159 0.000 1.261 915 N CA -1.230 51.857 53.050 0.062 0.000 0.790 915 N CB 3.341 41.875 38.487 0.078 0.000 1.554 915 N HN 0.382 nan 8.380 nan 0.000 0.481 916 P HA 0.070 nan 4.420 nan 0.000 0.274 916 P C -0.251 177.104 177.300 0.091 0.000 1.246 916 P CA -0.408 62.735 63.100 0.073 0.000 0.795 916 P CB 0.593 32.310 31.700 0.027 0.000 1.006 917 V N -0.245 119.683 119.914 0.023 0.000 3.376 917 V HA 0.329 4.449 4.120 -0.000 0.000 0.303 917 V C 0.426 176.574 176.094 0.089 0.000 1.100 917 V CA -0.177 62.148 62.300 0.042 0.000 1.126 917 V CB -0.392 31.307 31.823 -0.207 0.000 1.085 917 V HN 0.460 nan 8.190 nan 0.000 0.480 918 R N -0.294 120.303 120.500 0.162 0.000 2.892 918 R HA 0.472 4.812 4.340 -0.000 0.000 0.265 918 R C -0.586 175.847 176.300 0.221 0.000 1.025 918 R CA -0.475 55.723 56.100 0.163 0.000 0.982 918 R CB 0.933 31.311 30.300 0.131 0.000 1.185 918 R HN 0.922 nan 8.270 nan 0.000 0.484 919 D N 0.666 121.181 120.400 0.192 0.000 2.772 919 D HA -0.229 4.411 4.640 -0.000 0.000 0.233 919 D C -0.758 175.713 176.300 0.285 0.000 1.143 919 D CA 0.967 55.079 54.000 0.187 0.000 0.700 919 D CB -0.949 39.932 40.800 0.136 0.000 1.076 919 D HN 0.220 nan 8.370 nan 0.000 0.430 920 F N 1.900 121.935 119.950 0.142 0.000 2.506 920 F HA 0.293 4.821 4.527 0.000 0.000 0.371 920 F C 0.859 176.747 175.800 0.147 0.000 1.078 920 F CA -0.153 57.953 58.000 0.178 0.000 1.195 920 F CB 0.353 39.433 39.000 0.133 0.000 1.099 920 F HN 0.006 nan 8.300 nan 0.000 0.548 921 K N 4.387 124.705 120.400 -0.138 0.000 2.579 921 K HA 0.785 5.105 4.320 -0.000 0.000 0.284 921 K C -1.957 174.522 176.600 -0.202 0.000 0.990 921 K CA -1.206 54.965 56.287 -0.193 0.000 0.880 921 K CB 1.152 33.630 32.500 -0.037 0.000 1.488 921 K HN 0.519 nan 8.250 nan 0.000 0.425 922 A N 1.132 123.866 122.820 -0.144 0.000 2.310 922 A HA 0.283 4.603 4.320 -0.000 0.000 0.300 922 A C 0.864 178.429 177.584 -0.033 0.000 1.269 922 A CA -0.212 51.782 52.037 -0.072 0.000 0.909 922 A CB -0.016 18.968 19.000 -0.027 0.000 1.144 922 A HN 0.804 nan 8.150 nan 0.000 0.540 923 S N 1.443 117.129 115.700 -0.024 0.000 2.527 923 S HA 0.117 4.587 4.470 -0.000 0.000 0.222 923 S C 0.404 174.992 174.600 -0.018 0.000 0.985 923 S CA 0.669 58.856 58.200 -0.022 0.000 0.921 923 S CB 0.016 63.198 63.200 -0.030 0.000 0.772 923 S HN 0.800 nan 8.310 nan 0.000 0.529 924 E N -0.149 120.042 120.200 -0.015 0.000 2.406 924 E HA 0.447 4.797 4.350 -0.000 0.000 0.297 924 E C -1.994 174.608 176.600 0.003 0.000 0.917 924 E CA -0.476 55.919 56.400 -0.009 0.000 0.795 924 E CB 1.385 31.073 29.700 -0.019 0.000 1.285 924 E HN 0.320 nan 8.360 nan 0.000 0.400 925 I N 4.162 124.743 120.570 0.020 0.000 2.359 925 I HA 0.334 4.504 4.170 -0.000 0.000 0.284 925 I C -0.070 176.072 176.117 0.042 0.000 1.018 925 I CA -0.262 61.064 61.300 0.043 0.000 1.173 925 I CB 1.186 39.222 38.000 0.060 0.000 1.326 925 I HN 0.416 nan 8.210 nan 0.000 0.462 926 N N 4.384 123.109 118.700 0.041 0.000 2.643 926 N HA 0.392 5.132 4.740 -0.000 0.000 0.305 926 N C 0.572 176.119 175.510 0.061 0.000 1.283 926 N CA -0.919 52.154 53.050 0.039 0.000 0.946 926 N CB 1.126 39.624 38.487 0.019 0.000 1.149 926 N HN 0.354 nan 8.380 nan 0.000 0.600 927 K N 0.548 120.982 120.400 0.057 0.000 2.103 927 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 927 K C 0.685 177.337 176.600 0.086 0.000 1.052 927 K CA 1.143 57.475 56.287 0.075 0.000 0.945 927 K CB 0.150 32.686 32.500 0.059 0.000 0.722 927 K HN 0.314 nan 8.250 nan 0.000 0.443 928 K N 0.141 120.577 120.400 0.060 0.000 2.477 928 K HA 0.107 4.427 4.320 -0.000 0.000 0.208 928 K C -0.325 176.292 176.600 0.028 0.000 1.117 928 K CA -0.059 56.261 56.287 0.055 0.000 1.039 928 K CB 0.645 33.170 32.500 0.042 0.000 0.937 928 K HN 0.294 nan 8.250 nan 0.000 0.570 929 N N -0.787 117.926 118.700 0.021 0.000 2.732 929 N HA 0.363 5.103 4.740 -0.000 0.000 0.259 929 N C -1.329 174.181 175.510 0.001 0.000 1.402 929 N CA -0.687 52.360 53.050 -0.006 0.000 0.829 929 N CB 2.364 40.830 38.487 -0.035 0.000 1.495 929 N HN -0.311 nan 8.380 nan 0.000 0.511 930 V N 0.443 120.341 119.914 -0.026 0.000 2.711 930 V HA 0.365 4.485 4.120 -0.000 0.000 0.304 930 V C -0.708 175.353 176.094 -0.056 0.000 1.097 930 V CA -0.453 61.825 62.300 -0.037 0.000 0.906 930 V CB 1.892 33.672 31.823 -0.071 0.000 1.015 930 V HN 0.823 nan 8.190 nan 0.000 0.427 931 T N 4.561 119.086 114.554 -0.049 0.000 2.795 931 T HA 0.660 5.009 4.350 -0.000 0.000 0.282 931 T C -0.259 174.444 174.700 0.005 0.000 0.980 931 T CA -0.418 61.653 62.100 -0.047 0.000 1.012 931 T CB 1.532 70.360 68.868 -0.066 0.000 0.936 931 T HN 0.743 nan 8.240 nan 0.000 0.457 932 V N 1.045 121.020 119.914 0.101 0.000 2.715 932 V HA 0.976 5.096 4.120 -0.000 0.000 0.310 932 V C -0.062 176.195 176.094 0.273 0.000 1.054 932 V CA -0.927 61.481 62.300 0.179 0.000 0.928 932 V CB 1.601 33.622 31.823 0.331 0.000 1.007 932 V HN 0.987 nan 8.190 nan 0.000 0.437 933 T N 0.667 115.358 114.554 0.227 0.000 2.916 933 T HA 0.917 5.267 4.350 -0.000 0.000 0.292 933 T C -0.958 173.963 174.700 0.369 0.000 1.055 933 T CA -0.482 61.663 62.100 0.074 0.000 1.009 933 T CB 2.050 70.864 68.868 -0.091 0.000 1.118 933 T HN 1.675 nan 8.240 nan 0.000 0.497 934 W N -0.835 120.511 121.300 0.077 0.000 3.005 934 W HA 0.709 5.369 4.660 -0.000 0.000 0.343 934 W C -1.591 174.922 176.519 -0.010 0.000 1.243 934 W CA -1.083 56.304 57.345 0.070 0.000 1.186 934 W CB 0.537 30.016 29.460 0.031 0.000 1.453 934 W HN 0.680 nan 8.180 nan 0.000 0.575 935 T N 1.752 116.433 114.554 0.212 0.000 2.895 935 T HA 0.267 4.617 4.350 -0.000 0.000 0.283 935 T C -0.351 174.504 174.700 0.258 0.000 1.014 935 T CA -0.621 61.555 62.100 0.127 0.000 1.037 935 T CB 1.355 70.290 68.868 0.112 0.000 1.006 935 T HN 0.434 nan 8.240 nan 0.000 0.468 936 E N 2.621 122.954 120.200 0.223 0.000 2.459 936 E HA 0.025 4.375 4.350 -0.000 0.000 0.264 936 E C -2.142 174.601 176.600 0.239 0.000 1.055 936 E CA -1.026 55.551 56.400 0.295 0.000 0.957 936 E CB 0.109 29.940 29.700 0.219 0.000 0.952 936 E HN 0.299 nan 8.360 nan 0.000 0.448 937 P HA -0.100 nan 4.420 nan 0.000 0.270 937 P C 0.361 177.760 177.300 0.166 0.000 1.227 937 P CA 0.120 63.348 63.100 0.213 0.000 0.788 937 P CB 0.551 32.422 31.700 0.285 0.000 0.926 938 E N 0.586 120.866 120.200 0.134 0.000 2.110 938 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 938 E C 0.061 176.723 176.600 0.103 0.000 0.988 938 E CA 1.353 57.813 56.400 0.100 0.000 0.804 938 E CB -0.618 29.127 29.700 0.074 0.000 0.745 938 E HN 0.510 nan 8.360 nan 0.000 0.458 939 T N -1.625 113.008 114.554 0.132 0.000 2.779 939 T HA 0.410 4.760 4.350 -0.000 0.000 0.280 939 T C 0.594 175.434 174.700 0.232 0.000 0.987 939 T CA -0.185 61.999 62.100 0.139 0.000 0.966 939 T CB 1.508 70.425 68.868 0.081 0.000 0.933 939 T HN 0.106 nan 8.240 nan 0.000 0.442 940 T N -1.465 113.193 114.554 0.174 0.000 3.010 940 T HA 0.210 4.560 4.350 -0.000 0.000 0.257 940 T C 0.442 175.228 174.700 0.143 0.000 1.020 940 T CA -0.310 61.882 62.100 0.153 0.000 0.938 940 T CB -0.099 68.819 68.868 0.084 0.000 1.049 940 T HN 0.602 nan 8.240 nan 0.000 0.522 941 E N 2.105 122.398 120.200 0.154 0.000 2.606 941 E HA 0.370 4.720 4.350 -0.000 0.000 0.248 941 E C 1.376 178.091 176.600 0.191 0.000 1.005 941 E CA 1.050 57.524 56.400 0.124 0.000 0.946 941 E CB -0.652 29.098 29.700 0.083 0.000 0.928 941 E HN 0.548 nan 8.360 nan 0.000 0.494 942 G N 3.732 112.599 108.800 0.111 0.000 2.153 942 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 942 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 942 G C 0.040 174.970 174.900 0.051 0.000 0.994 942 G CA 0.249 45.415 45.100 0.110 0.000 0.698 942 G HN 0.615 nan 8.290 nan 0.000 0.521 943 L N -0.077 121.071 121.223 -0.125 0.000 2.455 943 L HA 0.557 4.897 4.340 -0.000 0.000 0.272 943 L C 1.069 177.700 176.870 -0.400 0.000 1.174 943 L CA 0.929 55.410 54.840 -0.600 0.000 0.869 943 L CB 0.580 42.336 42.059 -0.505 0.000 1.130 943 L HN 0.294 nan 8.230 nan 0.000 0.474 944 E N 3.077 123.001 120.200 -0.460 0.000 2.364 944 E HA 0.367 4.717 4.350 -0.000 0.000 0.203 944 E C 0.410 176.789 176.600 -0.369 0.000 0.888 944 E CA 0.297 56.511 56.400 -0.309 0.000 0.989 944 E CB 0.765 30.345 29.700 -0.200 0.000 0.985 944 E HN 0.903 nan 8.360 nan 0.000 0.499 945 G N -0.530 107.936 108.800 -0.558 0.000 2.341 945 G HA2 0.342 4.302 3.960 -0.000 0.000 0.299 945 G HA3 0.342 4.302 3.960 -0.000 0.000 0.299 945 G C -2.059 172.351 174.900 -0.816 0.000 1.274 945 G CA -0.872 43.849 45.100 -0.633 0.000 0.853 945 G HN -0.004 nan 8.290 nan 0.000 0.493 946 Y N -0.941 119.273 120.300 -0.143 0.000 2.545 946 Y HA 0.761 5.311 4.550 0.000 0.000 0.348 946 Y C 0.176 175.918 175.900 -0.263 0.000 1.002 946 Y CA -0.927 57.035 58.100 -0.230 0.000 1.039 946 Y CB 2.197 40.473 38.460 -0.307 0.000 1.271 946 Y HN 0.483 nan 8.280 nan 0.000 0.467 947 I N 3.599 124.085 120.570 -0.140 0.000 2.509 947 I HA 0.404 4.574 4.170 -0.000 0.000 0.293 947 I C -1.212 174.631 176.117 -0.457 0.000 1.020 947 I CA -0.830 60.274 61.300 -0.326 0.000 1.088 947 I CB 1.647 39.447 38.000 -0.335 0.000 1.267 947 I HN 0.228 nan 8.210 nan 0.000 0.430 948 L N 6.152 127.018 121.223 -0.594 0.000 2.346 948 L HA 0.552 4.892 4.340 -0.000 0.000 0.276 948 L C -1.059 175.616 176.870 -0.324 0.000 1.006 948 L CA -0.656 53.939 54.840 -0.408 0.000 0.817 948 L CB 1.557 43.237 42.059 -0.631 0.000 1.272 948 L HN 0.515 nan 8.230 nan 0.000 0.421 949 Y N 1.490 121.904 120.300 0.191 0.000 2.512 949 Y HA 0.519 5.069 4.550 -0.001 0.000 0.348 949 Y C 0.005 176.109 175.900 0.340 0.000 0.990 949 Y CA -0.869 57.356 58.100 0.208 0.000 1.033 949 Y CB 2.548 41.069 38.460 0.102 0.000 1.259 949 Y HN 0.400 nan 8.280 nan 0.000 0.461 950 K N 2.104 122.754 120.400 0.417 0.000 2.426 950 K HA 0.270 4.590 4.320 -0.000 0.000 0.254 950 K C -1.183 175.513 176.600 0.159 0.000 0.936 950 K CA -0.554 55.894 56.287 0.269 0.000 0.801 950 K CB 1.021 33.714 32.500 0.322 0.000 1.139 950 K HN 0.786 nan 8.250 nan 0.000 0.424 951 D N 3.534 123.960 120.400 0.044 0.000 2.704 951 D HA -0.200 4.440 4.640 -0.000 0.000 0.232 951 D C 0.646 176.976 176.300 0.050 0.000 1.183 951 D CA 1.882 55.894 54.000 0.020 0.000 0.647 951 D CB -1.235 39.583 40.800 0.031 0.000 1.013 951 D HN 1.094 nan 8.370 nan 0.000 0.415 952 G N -0.260 108.578 108.800 0.064 0.000 2.155 952 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 952 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 952 G C 0.168 175.142 174.900 0.123 0.000 0.983 952 G CA 0.802 45.935 45.100 0.056 0.000 0.676 952 G HN 0.745 nan 8.290 nan 0.000 0.528 953 K N -0.047 120.471 120.400 0.197 0.000 2.427 953 K HA 0.613 4.933 4.320 -0.000 0.000 0.252 953 K C -0.292 176.470 176.600 0.269 0.000 0.931 953 K CA -1.099 55.317 56.287 0.215 0.000 0.793 953 K CB 1.949 34.533 32.500 0.139 0.000 1.211 953 K HN 0.116 nan 8.250 nan 0.000 0.426 954 K N 1.956 122.480 120.400 0.206 0.000 2.451 954 K HA 0.015 4.335 4.320 -0.000 0.000 0.280 954 K C 0.766 177.351 176.600 -0.025 0.000 1.020 954 K CA 0.113 56.357 56.287 -0.072 0.000 1.008 954 K CB 0.486 32.892 32.500 -0.156 0.000 0.917 954 K HN 0.575 nan 8.250 nan 0.000 0.478 955 V N 0.465 120.345 119.914 -0.057 0.000 3.612 955 V HA 0.503 4.623 4.120 -0.000 0.000 0.268 955 V C 0.022 176.079 176.094 -0.061 0.000 1.365 955 V CA 0.346 62.663 62.300 0.028 0.000 1.044 955 V CB 0.152 32.099 31.823 0.206 0.000 0.820 955 V HN 0.679 nan 8.190 nan 0.000 0.444 956 A N -0.316 122.374 122.820 -0.217 0.000 2.594 956 A HA 0.727 5.047 4.320 -0.000 0.000 0.296 956 A C -1.247 176.153 177.584 -0.305 0.000 1.056 956 A CA -0.397 51.486 52.037 -0.258 0.000 0.693 956 A CB 1.550 20.315 19.000 -0.392 0.000 1.278 956 A HN 0.289 nan 8.150 nan 0.000 0.408 957 E N 0.919 120.999 120.200 -0.200 0.000 2.222 957 E HA 0.733 5.083 4.350 -0.000 0.000 0.267 957 E C -0.890 175.646 176.600 -0.106 0.000 0.884 957 E CA -0.607 55.691 56.400 -0.172 0.000 0.764 957 E CB 1.697 31.318 29.700 -0.131 0.000 1.169 957 E HN 0.752 nan 8.360 nan 0.000 0.413 958 I N -0.588 119.940 120.570 -0.070 0.000 3.074 958 I HA 0.729 4.899 4.170 -0.000 0.000 0.310 958 I C 0.210 176.337 176.117 0.016 0.000 1.153 958 I CA -1.173 60.135 61.300 0.013 0.000 0.993 958 I CB 1.756 39.818 38.000 0.103 0.000 1.237 958 I HN 0.572 nan 8.210 nan 0.000 0.443 959 G N 1.732 110.553 108.800 0.034 0.000 2.569 959 G HA2 0.192 4.152 3.960 -0.000 0.000 0.249 959 G HA3 0.192 4.152 3.960 -0.000 0.000 0.249 959 G C 0.576 175.494 174.900 0.031 0.000 1.216 959 G CA -0.428 44.666 45.100 -0.008 0.000 0.845 959 G HN 0.966 nan 8.290 nan 0.000 0.568 960 K N -0.242 120.098 120.400 -0.100 0.000 2.360 960 K HA -0.109 4.211 4.320 -0.000 0.000 0.201 960 K C 1.119 177.806 176.600 0.145 0.000 1.046 960 K CA 1.606 57.856 56.287 -0.062 0.000 0.945 960 K CB 0.032 32.416 32.500 -0.192 0.000 0.750 960 K HN 0.570 nan 8.250 nan 0.000 0.464 961 D N 0.973 121.423 120.400 0.084 0.000 2.312 961 D HA -0.101 4.538 4.640 -0.000 0.000 0.211 961 D C -0.018 176.327 176.300 0.075 0.000 0.964 961 D CA 0.581 54.621 54.000 0.065 0.000 0.877 961 D CB -0.043 40.774 40.800 0.029 0.000 0.924 961 D HN 0.189 nan 8.370 nan 0.000 0.515 962 E N 0.639 120.927 120.200 0.146 0.000 2.283 962 E HA 0.184 4.534 4.350 -0.000 0.000 0.278 962 E C 0.780 177.372 176.600 -0.014 0.000 1.027 962 E CA 0.085 56.550 56.400 0.108 0.000 0.843 962 E CB 1.717 31.535 29.700 0.197 0.000 1.062 962 E HN 0.261 nan 8.360 nan 0.000 0.401 963 T N -1.790 112.526 114.554 -0.396 0.000 3.058 963 T HA 0.209 4.559 4.350 -0.000 0.000 0.278 963 T C 0.429 174.242 174.700 -1.478 0.000 0.974 963 T CA -0.376 61.130 62.100 -0.991 0.000 0.893 963 T CB 0.313 68.854 68.868 -0.544 0.000 1.138 963 T HN 0.215 nan 8.240 nan 0.000 0.529 964 S N 0.014 115.138 115.700 -0.960 0.000 2.550 964 S HA 0.682 5.152 4.470 -0.000 0.000 0.270 964 S C -2.391 172.219 174.600 0.016 0.000 1.145 964 S CA -0.663 57.252 58.200 -0.474 0.000 0.852 964 S CB 2.082 65.118 63.200 -0.272 0.000 1.119 964 S HN 0.398 nan 8.310 nan 0.000 0.465 965 Y N 1.382 121.705 120.300 0.038 0.000 2.482 965 Y HA 0.556 5.106 4.550 0.000 0.000 0.334 965 Y C -0.989 174.804 175.900 -0.178 0.000 1.091 965 Y CA -0.267 57.810 58.100 -0.038 0.000 1.027 965 Y CB 2.180 40.624 38.460 -0.026 0.000 1.306 965 Y HN 0.673 nan 8.280 nan 0.000 0.446 966 T N 7.132 121.151 114.554 -0.892 0.000 2.756 966 T HA 0.418 4.768 4.350 -0.000 0.000 0.290 966 T C -0.950 173.184 174.700 -0.943 0.000 0.985 966 T CA -0.281 61.426 62.100 -0.655 0.000 0.955 966 T CB -0.244 68.396 68.868 -0.381 0.000 0.930 966 T HN 0.362 nan 8.240 nan 0.000 0.451 967 F N 3.559 123.222 119.950 -0.478 0.000 2.444 967 F HA 0.346 4.873 4.527 -0.000 0.000 0.360 967 F C 1.215 176.877 175.800 -0.231 0.000 1.106 967 F CA -0.551 57.271 58.000 -0.297 0.000 1.170 967 F CB 0.492 39.323 39.000 -0.281 0.000 1.113 967 F HN 0.222 nan 8.300 nan 0.000 0.521 968 K N 1.776 122.155 120.400 -0.034 0.000 2.210 968 K HA 0.459 4.779 4.320 -0.000 0.000 0.236 968 K C 0.006 176.616 176.600 0.016 0.000 1.016 968 K CA -1.224 55.044 56.287 -0.031 0.000 0.913 968 K CB 0.887 33.345 32.500 -0.069 0.000 1.141 968 K HN 0.272 nan 8.250 nan 0.000 0.462 969 K N 0.452 120.861 120.400 0.014 0.000 3.125 969 K HA -0.155 4.165 4.320 -0.000 0.000 0.268 969 K C -0.906 175.722 176.600 0.046 0.000 1.078 969 K CA 0.380 56.688 56.287 0.036 0.000 0.775 969 K CB -1.684 30.845 32.500 0.048 0.000 1.253 969 K HN 0.422 nan 8.250 nan 0.000 0.486 970 L N 0.073 121.314 121.223 0.029 0.000 2.387 970 L HA 0.418 4.758 4.340 -0.000 0.000 0.266 970 L C 0.760 177.721 176.870 0.152 0.000 1.059 970 L CA -1.125 53.738 54.840 0.040 0.000 0.801 970 L CB 0.919 42.929 42.059 -0.083 0.000 1.223 970 L HN 0.088 nan 8.230 nan 0.000 0.456 971 N N 0.668 119.540 118.700 0.287 0.000 2.498 971 N HA 0.311 5.051 4.740 -0.000 0.000 0.287 971 N C -0.429 175.211 175.510 0.217 0.000 1.097 971 N CA -0.729 52.452 53.050 0.219 0.000 0.973 971 N CB 1.155 39.757 38.487 0.190 0.000 1.153 971 N HN 0.361 nan 8.380 nan 0.000 0.472 972 R N 0.134 120.726 120.500 0.153 0.000 2.734 972 R HA 0.015 4.355 4.340 -0.000 0.000 0.266 972 R C 0.237 176.650 176.300 0.188 0.000 1.044 972 R CA 0.034 56.226 56.100 0.153 0.000 1.128 972 R CB -0.482 29.887 30.300 0.116 0.000 1.010 972 R HN 0.711 nan 8.270 nan 0.000 0.461 973 H N -1.703 117.406 119.070 0.064 0.000 2.557 973 H HA -0.194 4.362 4.556 -0.000 0.000 0.319 973 H C -1.229 174.100 175.328 0.003 0.000 1.102 973 H CA 1.314 57.382 56.048 0.033 0.000 1.126 973 H CB -1.131 28.641 29.762 0.017 0.000 1.498 973 H HN 0.582 nan 8.280 nan 0.000 0.411 974 T N 1.320 115.815 114.554 -0.099 0.000 2.893 974 T HA 0.505 4.855 4.350 -0.000 0.000 0.293 974 T C 0.511 175.006 174.700 -0.342 0.000 1.027 974 T CA -0.571 61.381 62.100 -0.246 0.000 0.988 974 T CB 1.576 70.300 68.868 -0.240 0.000 1.043 974 T HN 0.275 nan 8.240 nan 0.000 0.461 975 I N 3.097 123.394 120.570 -0.455 0.000 2.371 975 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 975 I C -0.836 174.899 176.117 -0.637 0.000 1.028 975 I CA -0.358 60.709 61.300 -0.388 0.000 1.345 975 I CB 0.354 38.184 38.000 -0.283 0.000 1.407 975 I HN 0.567 nan 8.210 nan 0.000 0.501 976 Y N 4.492 124.592 120.300 -0.334 0.000 2.536 976 Y HA 0.348 4.897 4.550 -0.000 0.000 0.347 976 Y C 0.154 175.637 175.900 -0.694 0.000 1.000 976 Y CA -0.912 56.847 58.100 -0.569 0.000 1.051 976 Y CB 1.531 39.458 38.460 -0.889 0.000 1.259 976 Y HN 0.483 nan 8.280 nan 0.000 0.468 977 N N 1.897 120.322 118.700 -0.458 0.000 2.408 977 N HA 0.381 5.121 4.740 -0.000 0.000 0.280 977 N C -2.055 173.165 175.510 -0.484 0.000 1.002 977 N CA -0.168 52.642 53.050 -0.400 0.000 0.907 977 N CB 0.628 39.016 38.487 -0.165 0.000 1.161 977 N HN 0.380 nan 8.380 nan 0.000 0.488 978 F N 2.085 122.024 119.950 -0.018 0.000 2.495 978 F HA 0.518 5.045 4.527 -0.000 0.000 0.327 978 F C 0.309 176.277 175.800 0.279 0.000 1.103 978 F CA -0.628 57.366 58.000 -0.009 0.000 0.949 978 F CB 1.733 40.629 39.000 -0.175 0.000 1.142 978 F HN 0.211 nan 8.300 nan 0.000 0.457 979 K N 2.915 123.621 120.400 0.512 0.000 2.482 979 K HA 0.751 5.071 4.320 -0.000 0.000 0.257 979 K C -1.654 175.066 176.600 0.199 0.000 0.969 979 K CA -0.959 55.517 56.287 0.314 0.000 0.842 979 K CB 3.549 36.104 32.500 0.093 0.000 1.359 979 K HN 0.658 nan 8.250 nan 0.000 0.441 980 I N 0.625 121.049 120.570 -0.244 0.000 2.619 980 I HA 0.625 4.795 4.170 -0.000 0.000 0.292 980 I C -1.712 174.262 176.117 -0.238 0.000 1.100 980 I CA -0.498 60.569 61.300 -0.387 0.000 1.043 980 I CB 1.821 39.178 38.000 -1.071 0.000 1.239 980 I HN 0.803 nan 8.210 nan 0.000 0.420 981 A N 5.406 128.206 122.820 -0.034 0.000 2.380 981 A HA 0.923 5.243 4.320 -0.000 0.000 0.315 981 A C -0.908 176.703 177.584 0.045 0.000 1.101 981 A CA -0.519 51.529 52.037 0.018 0.000 0.771 981 A CB 1.616 20.700 19.000 0.141 0.000 1.287 981 A HN 0.896 nan 8.150 nan 0.000 0.436 982 A N 1.234 124.115 122.820 0.102 0.000 2.309 982 A HA 0.644 4.964 4.320 -0.000 0.000 0.298 982 A C 0.009 177.607 177.584 0.022 0.000 1.165 982 A CA -0.441 51.641 52.037 0.075 0.000 0.821 982 A CB 0.446 19.537 19.000 0.150 0.000 1.102 982 A HN 0.794 nan 8.150 nan 0.000 0.500 983 K N 2.128 122.408 120.400 -0.200 0.000 2.270 983 K HA 0.578 4.898 4.320 -0.000 0.000 0.255 983 K C -1.861 174.590 176.600 -0.247 0.000 0.936 983 K CA -0.366 55.864 56.287 -0.096 0.000 0.809 983 K CB 0.967 33.402 32.500 -0.108 0.000 1.131 983 K HN 0.702 nan 8.250 nan 0.000 0.427 984 Y N 0.626 120.884 120.300 -0.070 0.000 2.509 984 Y HA 0.063 4.614 4.550 0.000 0.000 0.341 984 Y C 1.578 177.448 175.900 -0.050 0.000 1.038 984 Y CA -0.306 57.758 58.100 -0.060 0.000 1.089 984 Y CB 2.186 40.622 38.460 -0.041 0.000 1.241 984 Y HN 0.823 nan 8.280 nan 0.000 0.468 985 S N 0.071 115.830 115.700 0.097 0.000 2.440 985 S HA -0.239 4.231 4.470 -0.000 0.000 0.238 985 S C 1.142 175.770 174.600 0.046 0.000 1.010 985 S CA 1.728 59.951 58.200 0.039 0.000 0.972 985 S CB -0.505 62.712 63.200 0.030 0.000 0.774 985 S HN 0.845 nan 8.310 nan 0.000 0.501 986 N N 1.417 120.160 118.700 0.071 0.000 2.515 986 N HA 0.196 4.936 4.740 -0.000 0.000 0.191 986 N C 1.295 176.825 175.510 0.034 0.000 1.182 986 N CA 0.750 53.824 53.050 0.040 0.000 0.879 986 N CB -0.798 37.705 38.487 0.026 0.000 0.984 986 N HN 0.672 nan 8.380 nan 0.000 0.453 987 G N -0.837 107.990 108.800 0.045 0.000 2.179 987 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 987 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 987 G C -0.269 174.660 174.900 0.048 0.000 0.977 987 G CA 0.151 45.272 45.100 0.035 0.000 0.641 987 G HN 0.409 nan 8.290 nan 0.000 0.533 988 E N -0.032 120.206 120.200 0.064 0.000 2.383 988 E HA 0.492 4.842 4.350 -0.000 0.000 0.264 988 E C 0.192 176.863 176.600 0.119 0.000 1.050 988 E CA -0.116 56.316 56.400 0.053 0.000 0.896 988 E CB 1.872 31.567 29.700 -0.009 0.000 0.982 988 E HN 0.262 nan 8.360 nan 0.000 0.424 989 V N 2.015 121.981 119.914 0.086 0.000 2.588 989 V HA 0.178 4.298 4.120 -0.000 0.000 0.304 989 V C 0.425 176.571 176.094 0.086 0.000 1.042 989 V CA -0.820 61.549 62.300 0.114 0.000 0.877 989 V CB 1.895 33.770 31.823 0.086 0.000 0.996 989 V HN 0.787 nan 8.190 nan 0.000 0.425 990 S N 3.570 119.348 115.700 0.129 0.000 2.608 990 S HA 0.313 4.783 4.470 -0.000 0.000 0.261 990 S C 0.402 175.018 174.600 0.026 0.000 1.314 990 S CA -0.454 57.793 58.200 0.078 0.000 0.992 990 S CB 0.732 64.017 63.200 0.142 0.000 0.935 990 S HN 0.711 nan 8.310 nan 0.000 0.564 991 S N 1.395 117.096 115.700 0.001 0.000 2.558 991 S HA 0.088 4.557 4.470 -0.000 0.000 0.287 991 S C 0.245 174.821 174.600 -0.040 0.000 1.321 991 S CA -0.142 58.045 58.200 -0.023 0.000 1.048 991 S CB -0.131 63.058 63.200 -0.018 0.000 0.844 991 S HN 0.614 nan 8.310 nan 0.000 0.512 992 K N 2.224 122.579 120.400 -0.076 0.000 2.205 992 K HA 0.213 4.533 4.320 -0.000 0.000 0.279 992 K C -0.041 176.505 176.600 -0.090 0.000 1.027 992 K CA -0.506 55.713 56.287 -0.114 0.000 0.932 992 K CB 0.573 32.964 32.500 -0.182 0.000 1.032 992 K HN 0.502 nan 8.250 nan 0.000 0.466 993 E N 1.116 121.226 120.200 -0.150 0.000 2.266 993 E HA 0.162 4.512 4.350 -0.000 0.000 0.277 993 E C -0.735 175.909 176.600 0.073 0.000 1.018 993 E CA -0.187 56.180 56.400 -0.055 0.000 0.840 993 E CB 1.970 31.600 29.700 -0.115 0.000 1.082 993 E HN 0.407 nan 8.360 nan 0.000 0.395 994 S N 2.652 118.530 115.700 0.296 0.000 2.538 994 S HA 0.636 5.105 4.470 -0.000 0.000 0.288 994 S C -1.192 173.615 174.600 0.345 0.000 1.108 994 S CA -0.702 57.698 58.200 0.334 0.000 0.971 994 S CB 0.540 63.818 63.200 0.131 0.000 1.041 994 S HN 0.351 nan 8.310 nan 0.000 0.483 995 L N 3.489 124.895 121.223 0.305 0.000 2.362 995 L HA 0.557 4.897 4.340 -0.000 0.000 0.275 995 L C -0.503 176.387 176.870 0.034 0.000 0.998 995 L CA -0.619 54.283 54.840 0.103 0.000 0.820 995 L CB 2.448 44.494 42.059 -0.021 0.000 1.270 995 L HN 0.586 nan 8.230 nan 0.000 0.415 996 T N 4.515 119.062 114.554 -0.013 0.000 2.797 996 T HA 0.791 5.141 4.350 -0.000 0.000 0.279 996 T C -0.620 174.048 174.700 -0.054 0.000 0.991 996 T CA -0.487 61.565 62.100 -0.080 0.000 0.979 996 T CB 1.541 70.363 68.868 -0.077 0.000 0.943 996 T HN 0.425 nan 8.240 nan 0.000 0.444 997 L N -0.005 121.175 121.223 -0.072 0.000 2.775 997 L HA 0.747 5.087 4.340 -0.000 0.000 0.263 997 L C -1.074 175.792 176.870 -0.007 0.000 1.017 997 L CA -1.213 53.621 54.840 -0.009 0.000 0.891 997 L CB 2.037 44.136 42.059 0.067 0.000 1.482 997 L HN 0.562 nan 8.230 nan 0.000 0.410 998 R N 0.820 121.321 120.500 0.002 0.000 2.514 998 R HA 0.664 5.004 4.340 -0.000 0.000 0.301 998 R C -0.531 175.810 176.300 0.069 0.000 0.962 998 R CA 0.189 56.280 56.100 -0.015 0.000 0.882 998 R CB 1.676 31.901 30.300 -0.126 0.000 1.143 998 R HN 0.997 nan 8.270 nan 0.000 0.452 999 T N 1.321 115.958 114.554 0.139 0.000 2.855 999 T HA 0.279 4.629 4.350 -0.000 0.000 0.314 999 T C 0.939 175.713 174.700 0.122 0.000 1.077 999 T CA -0.254 61.944 62.100 0.163 0.000 1.095 999 T CB 0.850 69.857 68.868 0.232 0.000 0.987 999 T HN 0.710 nan 8.240 nan 0.000 0.546 1000 A N 0.000 122.887 122.820 0.112 0.000 2.254 1000 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1000 A CA 0.000 52.098 52.037 0.102 0.000 0.836 1000 A CB 0.000 19.043 19.000 0.072 0.000 0.831 1000 A HN 0.000 nan 8.150 nan 0.000 0.486