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 2ozn_1_A DATA FIRST_RESID 774 DATA SEQUENCE EVTGSVSLEA LEEVQVGENL EVGVGIDELV NAEAFAYDFT LNYDENAFEY DATA SEQUENCE VEAISDDGVF VNAKKIEDGK VRVLVSSLTG EPLPAKEVLA KVVLRAEAKA DATA SEQUENCE EGSNLSVTNS SVGDGEGLVH EIAGTEKTVN IIE 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 774 E HA 0.000 nan 4.350 nan 0.000 0.291 774 E C 0.000 176.554 176.600 -0.077 0.000 1.382 774 E CA 0.000 56.380 56.400 -0.032 0.000 0.976 774 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 775 V N 2.908 122.747 119.914 -0.125 0.000 2.439 775 V HA 0.629 4.749 4.120 -0.000 0.000 0.282 775 V C 0.508 176.543 176.094 -0.098 0.000 1.039 775 V CA 0.313 62.489 62.300 -0.206 0.000 0.913 775 V CB 1.299 32.787 31.823 -0.559 0.000 0.983 775 V HN 0.858 nan 8.190 nan 0.000 0.460 776 T N 1.391 115.897 114.554 -0.081 0.000 2.901 776 T HA 0.957 5.307 4.350 -0.000 0.000 0.293 776 T C -0.197 174.474 174.700 -0.048 0.000 1.084 776 T CA -0.284 61.790 62.100 -0.043 0.000 1.008 776 T CB 2.260 71.109 68.868 -0.032 0.000 1.170 776 T HN 1.198 nan 8.240 nan 0.000 0.509 777 G N 0.042 108.823 108.800 -0.031 0.000 2.441 777 G HA2 0.618 4.578 3.960 -0.000 0.000 0.294 777 G HA3 0.618 4.578 3.960 -0.000 0.000 0.294 777 G C -1.275 173.608 174.900 -0.029 0.000 1.393 777 G CA -0.344 44.731 45.100 -0.042 0.000 0.796 777 G HN 1.635 nan 8.290 nan 0.000 0.494 778 S N -1.412 114.261 115.700 -0.044 0.000 2.537 778 S HA 0.698 5.168 4.470 -0.000 0.000 0.270 778 S C -0.708 173.865 174.600 -0.045 0.000 1.142 778 S CA -0.718 57.465 58.200 -0.029 0.000 0.870 778 S CB 1.594 64.779 63.200 -0.025 0.000 1.112 778 S HN 1.131 nan 8.310 nan 0.000 0.466 779 V N 2.943 122.848 119.914 -0.015 0.000 2.811 779 V HA 0.541 4.660 4.120 -0.000 0.000 0.302 779 V C 0.795 176.865 176.094 -0.041 0.000 1.063 779 V CA -0.021 62.271 62.300 -0.013 0.000 1.088 779 V CB 1.323 33.155 31.823 0.015 0.000 0.982 779 V HN 1.109 nan 8.190 nan 0.000 0.485 780 S N 4.783 120.450 115.700 -0.056 0.000 2.549 780 S HA 0.821 5.290 4.470 -0.000 0.000 0.297 780 S C -0.990 173.564 174.600 -0.076 0.000 1.115 780 S CA -0.742 57.424 58.200 -0.057 0.000 1.059 780 S CB 1.741 64.909 63.200 -0.052 0.000 1.046 780 S HN 0.618 nan 8.310 nan 0.000 0.506 781 L N 1.950 123.137 121.223 -0.060 0.000 2.476 781 L HA 0.724 5.064 4.340 -0.000 0.000 0.269 781 L C -1.415 175.430 176.870 -0.042 0.000 0.965 781 L CA -0.332 54.469 54.840 -0.065 0.000 0.845 781 L CB 1.830 43.855 42.059 -0.057 0.000 1.259 781 L HN 1.023 nan 8.230 nan 0.000 0.403 782 E N 4.598 124.773 120.200 -0.041 0.000 2.293 782 E HA 0.967 5.316 4.350 -0.000 0.000 0.270 782 E C -1.469 175.113 176.600 -0.029 0.000 0.879 782 E CA -0.574 55.809 56.400 -0.028 0.000 0.756 782 E CB 2.137 31.823 29.700 -0.023 0.000 1.208 782 E HN 0.823 nan 8.360 nan 0.000 0.428 783 A N 2.335 125.142 122.820 -0.021 0.000 2.601 783 A HA 0.501 4.821 4.320 -0.000 0.000 0.291 783 A C -1.163 176.419 177.584 -0.004 0.000 1.075 783 A CA -1.045 50.979 52.037 -0.022 0.000 0.671 783 A CB 0.717 19.693 19.000 -0.041 0.000 1.277 783 A HN 0.626 nan 8.150 nan 0.000 0.417 784 L N 0.868 122.093 121.223 0.003 0.000 2.514 784 L HA 0.045 4.385 4.340 -0.000 0.000 0.280 784 L C 1.384 178.274 176.870 0.033 0.000 1.223 784 L CA 0.294 55.145 54.840 0.018 0.000 0.864 784 L CB 0.374 42.448 42.059 0.026 0.000 1.118 784 L HN 1.009 nan 8.230 nan 0.000 0.494 785 E N 0.723 120.942 120.200 0.032 0.000 2.358 785 E HA -0.023 4.326 4.350 -0.000 0.000 0.195 785 E C 0.011 176.643 176.600 0.055 0.000 1.010 785 E CA 0.522 56.946 56.400 0.040 0.000 0.856 785 E CB 0.392 30.109 29.700 0.028 0.000 0.795 785 E HN 0.499 nan 8.360 nan 0.000 0.504 786 E N -0.147 120.086 120.200 0.054 0.000 2.321 786 E HA 0.368 4.718 4.350 -0.000 0.000 0.281 786 E C -1.954 174.682 176.600 0.060 0.000 0.910 786 E CA -0.547 55.887 56.400 0.057 0.000 0.770 786 E CB 2.068 31.790 29.700 0.036 0.000 1.225 786 E HN -0.072 nan 8.360 nan 0.000 0.417 787 V N 3.119 123.077 119.914 0.073 0.000 3.160 787 V HA 0.547 4.667 4.120 -0.000 0.000 0.310 787 V C -1.556 174.561 176.094 0.039 0.000 1.181 787 V CA -0.423 61.919 62.300 0.070 0.000 1.047 787 V CB 2.183 34.083 31.823 0.129 0.000 1.068 787 V HN 0.823 nan 8.190 nan 0.000 0.441 788 Q N 1.859 121.675 119.800 0.027 0.000 2.248 788 Q HA 0.734 5.074 4.340 -0.000 0.000 0.263 788 Q C -0.952 175.045 176.000 -0.006 0.000 1.007 788 Q CA -0.830 54.975 55.803 0.003 0.000 0.877 788 Q CB 1.853 30.592 28.738 0.003 0.000 1.315 788 Q HN 0.528 nan 8.270 nan 0.000 0.454 789 V N 1.878 121.775 119.914 -0.028 0.000 2.681 789 V HA 0.135 4.255 4.120 -0.000 0.000 0.306 789 V C 1.423 177.509 176.094 -0.013 0.000 1.077 789 V CA 2.092 64.371 62.300 -0.035 0.000 1.224 789 V CB -0.071 31.727 31.823 -0.041 0.000 0.879 789 V HN 1.121 nan 8.190 nan 0.000 0.494 790 G N 3.370 112.167 108.800 -0.005 0.000 2.175 790 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 790 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 790 G C 0.136 175.044 174.900 0.014 0.000 0.982 790 G CA 0.294 45.396 45.100 0.004 0.000 0.641 790 G HN 0.782 nan 8.290 nan 0.000 0.527 791 E N 0.669 120.885 120.200 0.027 0.000 2.242 791 E HA 0.451 4.801 4.350 -0.000 0.000 0.275 791 E C -0.085 176.550 176.600 0.059 0.000 1.002 791 E CA -0.938 55.483 56.400 0.035 0.000 0.841 791 E CB 0.444 30.166 29.700 0.037 0.000 1.109 791 E HN 0.212 nan 8.360 nan 0.000 0.394 792 N N 2.654 121.376 118.700 0.037 0.000 2.525 792 N HA 0.187 4.927 4.740 -0.000 0.000 0.271 792 N C -0.826 174.706 175.510 0.037 0.000 1.194 792 N CA -0.207 52.861 53.050 0.029 0.000 0.964 792 N CB 0.821 39.304 38.487 -0.007 0.000 1.126 792 N HN 0.322 nan 8.380 nan 0.000 0.452 793 L N 1.294 122.523 121.223 0.010 0.000 2.343 793 L HA 0.311 4.651 4.340 -0.000 0.000 0.278 793 L C -0.347 176.465 176.870 -0.097 0.000 0.996 793 L CA -0.344 54.473 54.840 -0.039 0.000 0.831 793 L CB 0.929 42.934 42.059 -0.090 0.000 1.232 793 L HN 0.403 nan 8.230 nan 0.000 0.413 794 E N 4.369 124.532 120.200 -0.062 0.000 2.167 794 E HA 0.341 4.691 4.350 -0.000 0.000 0.284 794 E C -1.022 175.541 176.600 -0.062 0.000 1.016 794 E CA -0.545 55.820 56.400 -0.058 0.000 0.817 794 E CB 1.796 31.476 29.700 -0.033 0.000 1.080 794 E HN 0.380 nan 8.360 nan 0.000 0.397 795 V N 3.123 122.996 119.914 -0.068 0.000 2.333 795 V HA 0.322 4.442 4.120 -0.000 0.000 0.274 795 V C 0.561 176.639 176.094 -0.027 0.000 1.028 795 V CA -0.704 61.559 62.300 -0.063 0.000 0.851 795 V CB 1.355 33.124 31.823 -0.089 0.000 1.000 795 V HN 0.741 nan 8.190 nan 0.000 0.456 796 G N 4.210 112.992 108.800 -0.030 0.000 2.320 796 G HA2 0.545 4.505 3.960 -0.000 0.000 0.300 796 G HA3 0.545 4.505 3.960 -0.000 0.000 0.300 796 G C -0.699 174.169 174.900 -0.053 0.000 1.126 796 G CA -0.233 44.854 45.100 -0.022 0.000 0.896 796 G HN 0.528 nan 8.290 nan 0.000 0.436 797 V N 2.004 121.874 119.914 -0.073 0.000 2.555 797 V HA 0.940 5.060 4.120 -0.000 0.000 0.302 797 V C 0.725 176.774 176.094 -0.076 0.000 1.038 797 V CA 0.163 62.339 62.300 -0.206 0.000 0.887 797 V CB 1.328 32.761 31.823 -0.651 0.000 0.991 797 V HN 1.052 nan 8.190 nan 0.000 0.434 798 G N 3.192 111.973 108.800 -0.032 0.000 2.815 798 G HA2 0.707 4.667 3.960 -0.000 0.000 0.305 798 G HA3 0.707 4.667 3.960 -0.000 0.000 0.305 798 G C -1.616 173.258 174.900 -0.042 0.000 1.277 798 G CA -0.674 44.456 45.100 0.050 0.000 0.795 798 G HN 0.531 nan 8.290 nan 0.000 0.528 799 I N 0.993 121.469 120.570 -0.155 0.000 2.382 799 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 799 I C 0.455 176.490 176.117 -0.136 0.000 1.007 799 I CA -0.367 60.790 61.300 -0.240 0.000 1.142 799 I CB 1.986 39.770 38.000 -0.361 0.000 1.289 799 I HN 0.600 nan 8.210 nan 0.000 0.453 800 D N 4.601 124.939 120.400 -0.103 0.000 2.117 800 D HA -0.069 4.571 4.640 -0.000 0.000 0.198 800 D C 0.464 176.720 176.300 -0.074 0.000 0.982 800 D CA 1.562 55.518 54.000 -0.073 0.000 0.828 800 D CB 0.552 41.319 40.800 -0.054 0.000 0.967 800 D HN 0.604 nan 8.370 nan 0.000 0.464 801 E N -1.298 118.851 120.200 -0.084 0.000 2.375 801 E HA 0.406 4.755 4.350 -0.000 0.000 0.280 801 E C -2.132 174.414 176.600 -0.090 0.000 0.972 801 E CA -0.819 55.535 56.400 -0.077 0.000 0.782 801 E CB 1.266 30.932 29.700 -0.057 0.000 1.229 801 E HN 0.009 nan 8.360 nan 0.000 0.439 802 L N 3.964 125.133 121.223 -0.089 0.000 2.476 802 L HA 0.489 4.829 4.340 -0.000 0.000 0.269 802 L C -1.970 174.851 176.870 -0.082 0.000 0.965 802 L CA -0.557 54.228 54.840 -0.092 0.000 0.845 802 L CB 1.828 43.820 42.059 -0.111 0.000 1.259 802 L HN 0.342 nan 8.230 nan 0.000 0.403 803 V N 5.637 125.502 119.914 -0.081 0.000 2.417 803 V HA 0.531 4.650 4.120 -0.000 0.000 0.291 803 V C 0.167 176.203 176.094 -0.097 0.000 1.024 803 V CA -0.600 61.655 62.300 -0.075 0.000 0.861 803 V CB 1.472 33.259 31.823 -0.060 0.000 0.985 803 V HN 0.880 nan 8.190 nan 0.000 0.436 804 N N 1.526 120.177 118.700 -0.082 0.000 2.850 804 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 804 N C -0.225 175.216 175.510 -0.115 0.000 1.060 804 N CA 1.328 54.325 53.050 -0.089 0.000 0.825 804 N CB -0.858 37.572 38.487 -0.095 0.000 1.132 804 N HN 1.173 nan 8.380 nan 0.000 0.564 805 A N -0.487 122.270 122.820 -0.104 0.000 2.610 805 A HA 0.713 5.033 4.320 -0.000 0.000 0.291 805 A C -1.146 176.417 177.584 -0.035 0.000 1.086 805 A CA -0.706 51.291 52.037 -0.067 0.000 0.677 805 A CB 1.566 20.486 19.000 -0.134 0.000 1.278 805 A HN 0.065 nan 8.150 nan 0.000 0.414 806 E N -0.112 120.098 120.200 0.016 0.000 2.244 806 E HA 0.641 4.991 4.350 -0.000 0.000 0.266 806 E C -0.579 176.019 176.600 -0.003 0.000 0.914 806 E CA -0.924 55.456 56.400 -0.034 0.000 0.794 806 E CB 2.382 32.054 29.700 -0.047 0.000 1.210 806 E HN 0.883 nan 8.360 nan 0.000 0.414 807 A N 2.065 124.815 122.820 -0.117 0.000 2.304 807 A HA 0.472 4.792 4.320 -0.000 0.000 0.314 807 A C -0.646 176.854 177.584 -0.140 0.000 1.187 807 A CA -0.508 51.507 52.037 -0.037 0.000 0.810 807 A CB -0.017 18.940 19.000 -0.073 0.000 1.183 807 A HN 0.670 nan 8.150 nan 0.000 0.487 808 F N 1.607 121.585 119.950 0.046 0.000 2.714 808 F HA 0.461 4.988 4.527 -0.000 0.000 0.294 808 F C 1.307 177.154 175.800 0.079 0.000 1.120 808 F CA 1.138 59.169 58.000 0.052 0.000 1.398 808 F CB 0.552 39.575 39.000 0.038 0.000 1.120 808 F HN 0.657 nan 8.300 nan 0.000 0.589 809 A N -0.938 122.035 122.820 0.255 0.000 2.556 809 A HA 0.668 4.988 4.320 -0.000 0.000 0.294 809 A C -2.225 175.530 177.584 0.286 0.000 1.091 809 A CA -0.486 51.691 52.037 0.235 0.000 0.704 809 A CB 1.544 20.655 19.000 0.185 0.000 1.300 809 A HN 0.022 nan 8.150 nan 0.000 0.406 810 Y N 1.066 121.444 120.300 0.129 0.000 2.441 810 Y HA 0.592 5.142 4.550 -0.000 0.000 0.334 810 Y C -1.928 174.067 175.900 0.159 0.000 1.061 810 Y CA -1.640 56.554 58.100 0.156 0.000 1.032 810 Y CB 2.003 40.573 38.460 0.184 0.000 1.266 810 Y HN 0.720 nan 8.280 nan 0.000 0.441 811 D N 6.674 127.195 120.400 0.201 0.000 2.492 811 D HA 0.495 5.135 4.640 -0.000 0.000 0.248 811 D C -1.418 174.860 176.300 -0.037 0.000 1.101 811 D CA -0.010 53.974 54.000 -0.027 0.000 0.840 811 D CB 0.637 41.460 40.800 0.038 0.000 1.209 811 D HN 0.333 nan 8.370 nan 0.000 0.524 812 F N -0.099 119.684 119.950 -0.279 0.000 2.662 812 F HA 0.709 5.236 4.527 -0.000 0.000 0.312 812 F C -1.141 174.569 175.800 -0.150 0.000 1.113 812 F CA -0.874 56.992 58.000 -0.222 0.000 0.951 812 F CB 1.531 40.311 39.000 -0.368 0.000 1.344 812 F HN -0.004 nan 8.300 nan 0.000 0.462 813 T N 3.108 117.740 114.554 0.129 0.000 2.812 813 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 813 T C -1.422 173.386 174.700 0.180 0.000 0.990 813 T CA -0.385 61.735 62.100 0.034 0.000 0.960 813 T CB 1.425 70.292 68.868 -0.001 0.000 0.948 813 T HN 0.744 nan 8.240 nan 0.000 0.438 814 L N 4.652 125.965 121.223 0.150 0.000 2.275 814 L HA 0.524 4.863 4.340 -0.000 0.000 0.288 814 L C -0.487 176.464 176.870 0.135 0.000 1.046 814 L CA -0.271 54.677 54.840 0.179 0.000 0.805 814 L CB 0.646 42.831 42.059 0.209 0.000 1.193 814 L HN 0.500 nan 8.230 nan 0.000 0.426 815 N N 4.988 123.755 118.700 0.111 0.000 2.399 815 N HA 0.489 5.228 4.740 -0.000 0.000 0.295 815 N C -1.374 174.208 175.510 0.120 0.000 1.048 815 N CA -0.191 52.884 53.050 0.041 0.000 0.886 815 N CB 1.938 40.426 38.487 0.001 0.000 1.185 815 N HN 0.641 nan 8.380 nan 0.000 0.487 816 Y N -1.772 118.548 120.300 0.033 0.000 2.689 816 Y HA 0.453 5.002 4.550 -0.000 0.000 0.333 816 Y C -1.249 174.721 175.900 0.117 0.000 1.190 816 Y CA -1.342 56.804 58.100 0.077 0.000 1.063 816 Y CB 0.912 39.402 38.460 0.050 0.000 1.294 816 Y HN 0.171 nan 8.280 nan 0.000 0.466 817 D N 1.274 121.852 120.400 0.297 0.000 2.359 817 D HA 0.135 4.774 4.640 -0.000 0.000 0.230 817 D C 0.521 176.990 176.300 0.281 0.000 1.118 817 D CA -0.106 53.989 54.000 0.159 0.000 0.844 817 D CB 1.658 42.554 40.800 0.160 0.000 1.059 817 D HN 0.792 nan 8.370 nan 0.000 0.493 818 E N 2.865 123.123 120.200 0.096 0.000 2.338 818 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 818 E C 0.876 177.568 176.600 0.153 0.000 1.007 818 E CA 1.120 57.649 56.400 0.215 0.000 0.849 818 E CB 0.000 29.754 29.700 0.090 0.000 0.774 818 E HN 0.534 nan 8.360 nan 0.000 0.506 819 N N -0.692 118.060 118.700 0.085 0.000 2.381 819 N HA -0.086 4.654 4.740 -0.000 0.000 0.182 819 N C 1.289 176.800 175.510 0.001 0.000 1.025 819 N CA 0.958 54.031 53.050 0.038 0.000 0.888 819 N CB 0.079 38.576 38.487 0.016 0.000 0.965 819 N HN 0.228 nan 8.380 nan 0.000 0.438 820 A N -0.438 122.382 122.820 -0.000 0.000 1.963 820 A HA 0.323 4.643 4.320 -0.000 0.000 0.207 820 A C 0.098 177.449 177.584 -0.387 0.000 1.243 820 A CA 0.353 52.250 52.037 -0.232 0.000 0.728 820 A CB 0.338 19.154 19.000 -0.307 0.000 0.895 820 A HN 0.085 nan 8.150 nan 0.000 0.467 821 F N -0.003 120.034 119.950 0.145 0.000 2.593 821 F HA 0.480 5.007 4.527 -0.000 0.000 0.320 821 F C -0.034 175.839 175.800 0.122 0.000 1.060 821 F CA -0.993 57.056 58.000 0.080 0.000 0.940 821 F CB 1.614 40.603 39.000 -0.017 0.000 1.268 821 F HN 0.281 nan 8.300 nan 0.000 0.475 822 E N 0.504 120.852 120.200 0.247 0.000 2.221 822 E HA 0.365 4.715 4.350 -0.000 0.000 0.268 822 E C -1.764 174.863 176.600 0.045 0.000 0.933 822 E CA -0.913 55.594 56.400 0.179 0.000 0.809 822 E CB 2.042 31.810 29.700 0.113 0.000 1.190 822 E HN 0.570 nan 8.360 nan 0.000 0.406 823 Y N 2.993 123.262 120.300 -0.052 0.000 2.359 823 Y HA 0.223 4.773 4.550 -0.000 0.000 0.334 823 Y C -0.017 175.850 175.900 -0.056 0.000 1.058 823 Y CA -0.241 57.779 58.100 -0.134 0.000 1.244 823 Y CB 1.032 39.478 38.460 -0.022 0.000 1.187 823 Y HN 0.456 nan 8.280 nan 0.000 0.510 824 V N 4.744 124.217 119.914 -0.734 0.000 2.484 824 V HA 0.141 4.261 4.120 -0.000 0.000 0.236 824 V C -0.001 175.542 176.094 -0.919 0.000 1.062 824 V CA 1.234 63.155 62.300 -0.630 0.000 1.081 824 V CB -0.165 31.469 31.823 -0.314 0.000 0.751 824 V HN 0.867 nan 8.190 nan 0.000 0.484 825 E N -0.685 118.999 120.200 -0.861 0.000 2.435 825 E HA 0.655 5.005 4.350 -0.000 0.000 0.277 825 E C -1.274 175.271 176.600 -0.092 0.000 1.106 825 E CA -0.613 55.519 56.400 -0.448 0.000 0.868 825 E CB 1.764 31.327 29.700 -0.229 0.000 1.454 825 E HN 0.234 nan 8.360 nan 0.000 0.452 826 A N 1.021 123.864 122.820 0.038 0.000 2.355 826 A HA 0.798 5.118 4.320 -0.000 0.000 0.317 826 A C -0.373 177.205 177.584 -0.010 0.000 1.094 826 A CA -0.807 51.265 52.037 0.058 0.000 0.764 826 A CB 0.606 19.655 19.000 0.083 0.000 1.230 826 A HN 0.661 nan 8.150 nan 0.000 0.448 827 I N -0.639 119.927 120.570 -0.006 0.000 3.002 827 I HA 0.942 5.111 4.170 -0.000 0.000 0.310 827 I C -0.264 175.847 176.117 -0.009 0.000 1.087 827 I CA -0.756 60.528 61.300 -0.027 0.000 1.017 827 I CB 2.475 40.458 38.000 -0.029 0.000 1.226 827 I HN 0.738 nan 8.210 nan 0.000 0.443 828 S N 0.797 116.485 115.700 -0.020 0.000 2.625 828 S HA 0.523 4.992 4.470 -0.000 0.000 0.271 828 S C -1.492 173.108 174.600 0.000 0.000 1.161 828 S CA -0.923 57.279 58.200 0.003 0.000 0.820 828 S CB 1.886 65.091 63.200 0.008 0.000 1.137 828 S HN 0.684 nan 8.310 nan 0.000 0.470 829 D N 0.863 121.272 120.400 0.016 0.000 2.340 829 D HA 0.337 4.976 4.640 -0.000 0.000 0.251 829 D C 0.418 176.734 176.300 0.026 0.000 1.080 829 D CA -0.304 53.706 54.000 0.016 0.000 0.971 829 D CB 0.826 41.637 40.800 0.018 0.000 1.137 829 D HN 0.751 nan 8.370 nan 0.000 0.475 830 D N -0.966 119.449 120.400 0.026 0.000 2.371 830 D HA -0.010 4.630 4.640 -0.000 0.000 0.221 830 D C 1.583 177.918 176.300 0.057 0.000 0.986 830 D CA 0.172 54.195 54.000 0.038 0.000 0.899 830 D CB -0.415 40.405 40.800 0.032 0.000 0.902 830 D HN 0.441 nan 8.370 nan 0.000 0.530 831 G N 0.126 108.959 108.800 0.055 0.000 2.920 831 G HA2 0.225 4.185 3.960 -0.000 0.000 0.208 831 G HA3 0.225 4.185 3.960 -0.000 0.000 0.208 831 G C 0.399 175.354 174.900 0.091 0.000 1.159 831 G CA 0.509 45.648 45.100 0.065 0.000 0.784 831 G HN 0.381 nan 8.290 nan 0.000 0.535 832 V N -3.353 116.623 119.914 0.103 0.000 2.841 832 V HA 0.780 4.900 4.120 -0.000 0.000 0.310 832 V C -1.384 174.815 176.094 0.174 0.000 1.090 832 V CA -1.899 60.486 62.300 0.141 0.000 0.930 832 V CB 1.963 33.858 31.823 0.120 0.000 1.014 832 V HN 0.004 nan 8.190 nan 0.000 0.425 833 F N 3.894 123.879 119.950 0.058 0.000 2.415 833 F HA 0.829 5.356 4.527 -0.000 0.000 0.348 833 F C -0.414 175.414 175.800 0.046 0.000 1.119 833 F CA -0.373 57.654 58.000 0.046 0.000 1.069 833 F CB 1.690 40.715 39.000 0.043 0.000 1.124 833 F HN 0.536 nan 8.300 nan 0.000 0.472 834 V N 6.086 125.845 119.914 -0.259 0.000 2.588 834 V HA 0.403 4.523 4.120 -0.000 0.000 0.304 834 V C -0.811 175.139 176.094 -0.239 0.000 1.042 834 V CA -0.940 61.286 62.300 -0.124 0.000 0.877 834 V CB 1.952 33.734 31.823 -0.068 0.000 0.996 834 V HN 0.814 nan 8.190 nan 0.000 0.425 835 N N 1.760 120.423 118.700 -0.061 0.000 2.225 835 N HA 0.848 5.588 4.740 -0.000 0.000 0.298 835 N C -0.974 174.503 175.510 -0.054 0.000 1.076 835 N CA -0.412 52.613 53.050 -0.041 0.000 0.792 835 N CB 2.597 41.131 38.487 0.079 0.000 1.498 835 N HN 0.845 nan 8.380 nan 0.000 0.474 836 A N 1.557 124.354 122.820 -0.038 0.000 2.556 836 A HA 0.697 5.016 4.320 -0.000 0.000 0.294 836 A C -1.348 176.215 177.584 -0.035 0.000 1.091 836 A CA -0.564 51.428 52.037 -0.075 0.000 0.704 836 A CB 1.984 20.953 19.000 -0.052 0.000 1.300 836 A HN 0.634 nan 8.150 nan 0.000 0.406 837 K N 0.955 121.294 120.400 -0.103 0.000 2.535 837 K HA 0.396 4.716 4.320 -0.000 0.000 0.251 837 K C -0.892 175.615 176.600 -0.154 0.000 0.942 837 K CA -0.553 55.693 56.287 -0.069 0.000 0.798 837 K CB 1.643 34.118 32.500 -0.041 0.000 1.267 837 K HN 0.704 nan 8.250 nan 0.000 0.434 838 K N 4.611 124.932 120.400 -0.131 0.000 2.451 838 K HA 0.053 4.373 4.320 -0.000 0.000 0.280 838 K C 0.747 177.301 176.600 -0.076 0.000 1.020 838 K CA -0.191 56.010 56.287 -0.144 0.000 1.008 838 K CB 0.446 32.937 32.500 -0.016 0.000 0.917 838 K HN 0.479 nan 8.250 nan 0.000 0.478 839 I N 2.728 123.246 120.570 -0.087 0.000 2.512 839 I HA -0.025 4.145 4.170 -0.000 0.000 0.247 839 I C 0.785 176.876 176.117 -0.043 0.000 1.094 839 I CA 1.159 62.422 61.300 -0.061 0.000 1.427 839 I CB -1.062 36.895 38.000 -0.070 0.000 1.149 839 I HN 0.793 nan 8.210 nan 0.000 0.438 840 E N -0.296 119.874 120.200 -0.051 0.000 2.449 840 E HA 0.214 4.564 4.350 -0.000 0.000 0.278 840 E C -1.466 175.104 176.600 -0.051 0.000 1.059 840 E CA -0.792 55.584 56.400 -0.039 0.000 0.854 840 E CB 0.886 30.557 29.700 -0.047 0.000 1.465 840 E HN -0.193 nan 8.360 nan 0.000 0.462 841 D N 0.053 120.430 120.400 -0.039 0.000 2.493 841 D HA 0.281 4.920 4.640 -0.000 0.000 0.240 841 D C 1.047 177.212 176.300 -0.225 0.000 1.142 841 D CA 2.292 56.261 54.000 -0.051 0.000 0.872 841 D CB 0.797 41.587 40.800 -0.015 0.000 1.173 841 D HN 0.836 nan 8.370 nan 0.000 0.467 842 G N 2.224 110.702 108.800 -0.536 0.000 2.162 842 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.260 842 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.260 842 G C 0.403 174.829 174.900 -0.791 0.000 0.976 842 G CA 0.552 44.920 45.100 -1.221 0.000 0.655 842 G HN 0.601 nan 8.290 nan 0.000 0.533 843 K N -0.074 120.114 120.400 -0.353 0.000 2.601 843 K HA 0.597 4.917 4.320 -0.000 0.000 0.249 843 K C -1.141 175.398 176.600 -0.101 0.000 0.966 843 K CA -0.664 55.531 56.287 -0.154 0.000 0.827 843 K CB 2.061 34.484 32.500 -0.128 0.000 1.178 843 K HN 0.118 nan 8.250 nan 0.000 0.437 844 V N 4.271 124.127 119.914 -0.097 0.000 2.531 844 V HA 0.459 4.579 4.120 -0.000 0.000 0.301 844 V C -0.407 175.545 176.094 -0.238 0.000 1.034 844 V CA -0.919 61.228 62.300 -0.256 0.000 0.865 844 V CB 1.706 33.218 31.823 -0.519 0.000 0.995 844 V HN 0.716 nan 8.190 nan 0.000 0.424 845 R N 3.163 123.511 120.500 -0.252 0.000 2.349 845 R HA 0.772 5.112 4.340 -0.000 0.000 0.299 845 R C -1.482 174.590 176.300 -0.381 0.000 1.027 845 R CA -0.272 55.659 56.100 -0.282 0.000 0.958 845 R CB 1.560 31.746 30.300 -0.190 0.000 1.047 845 R HN 0.552 nan 8.270 nan 0.000 0.468 846 V N 6.207 125.742 119.914 -0.631 0.000 2.638 846 V HA 0.411 4.531 4.120 -0.000 0.000 0.306 846 V C -0.536 175.184 176.094 -0.623 0.000 1.052 846 V CA -0.857 61.016 62.300 -0.712 0.000 0.885 846 V CB 1.896 33.011 31.823 -1.179 0.000 0.999 846 V HN 0.652 nan 8.190 nan 0.000 0.424 847 L N 4.663 125.709 121.223 -0.295 0.000 2.333 847 L HA 0.754 5.094 4.340 -0.000 0.000 0.280 847 L C -0.812 176.057 176.870 -0.003 0.000 1.004 847 L CA -0.803 53.961 54.840 -0.126 0.000 0.820 847 L CB 1.980 44.025 42.059 -0.022 0.000 1.247 847 L HN 0.347 nan 8.230 nan 0.000 0.416 848 V N 1.754 121.718 119.914 0.083 0.000 2.540 848 V HA 0.662 4.782 4.120 -0.000 0.000 0.302 848 V C -0.196 176.039 176.094 0.234 0.000 1.035 848 V CA -0.378 62.039 62.300 0.196 0.000 0.873 848 V CB 2.044 34.042 31.823 0.290 0.000 0.992 848 V HN 0.923 nan 8.190 nan 0.000 0.428 849 S N 2.114 117.960 115.700 0.242 0.000 2.546 849 S HA 0.635 5.105 4.470 -0.000 0.000 0.274 849 S C -0.540 174.182 174.600 0.203 0.000 1.121 849 S CA -0.686 57.641 58.200 0.212 0.000 0.887 849 S CB 1.826 65.122 63.200 0.160 0.000 1.094 849 S HN 0.719 nan 8.310 nan 0.000 0.474 850 S N 0.853 116.666 115.700 0.188 0.000 2.565 850 S HA 0.423 4.893 4.470 -0.000 0.000 0.276 850 S C 0.395 175.090 174.600 0.158 0.000 1.326 850 S CA -0.779 57.518 58.200 0.162 0.000 1.045 850 S CB -0.186 63.103 63.200 0.147 0.000 0.918 850 S HN 0.686 nan 8.310 nan 0.000 0.505 851 L N 3.805 125.109 121.223 0.135 0.000 2.693 851 L HA 0.154 4.494 4.340 -0.000 0.000 0.235 851 L C 2.055 178.983 176.870 0.096 0.000 1.127 851 L CA 0.301 55.208 54.840 0.112 0.000 0.914 851 L CB -0.039 42.094 42.059 0.124 0.000 1.193 851 L HN 0.859 nan 8.230 nan 0.000 0.502 852 T N -4.494 110.121 114.554 0.103 0.000 3.081 852 T HA 0.165 4.515 4.350 -0.000 0.000 0.250 852 T C 1.604 176.363 174.700 0.099 0.000 1.100 852 T CA 0.606 62.756 62.100 0.083 0.000 1.038 852 T CB 0.553 69.458 68.868 0.062 0.000 0.962 852 T HN 0.362 nan 8.240 nan 0.000 0.516 853 G N 0.913 109.800 108.800 0.145 0.000 2.184 853 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.264 853 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.264 853 G C -0.172 174.903 174.900 0.291 0.000 0.975 853 G CA 0.376 45.585 45.100 0.182 0.000 0.642 853 G HN 0.660 nan 8.290 nan 0.000 0.536 854 E N 0.508 120.833 120.200 0.209 0.000 2.263 854 E HA 0.469 4.819 4.350 -0.000 0.000 0.264 854 E C -2.560 173.908 176.600 -0.220 0.000 0.923 854 E CA -2.313 54.136 56.400 0.081 0.000 0.802 854 E CB 1.953 31.657 29.700 0.006 0.000 1.228 854 E HN 0.065 nan 8.360 nan 0.000 0.417 855 P HA -0.027 nan 4.420 nan 0.000 0.269 855 P C -0.490 176.565 177.300 -0.408 0.000 1.217 855 P CA 0.078 62.589 63.100 -0.982 0.000 0.783 855 P CB 0.415 31.671 31.700 -0.740 0.000 0.898 856 L N 3.298 124.333 121.223 -0.313 0.000 2.499 856 L HA 0.123 4.463 4.340 -0.000 0.000 0.273 856 L C -1.556 175.226 176.870 -0.146 0.000 1.195 856 L CA -1.337 53.419 54.840 -0.140 0.000 0.882 856 L CB -0.513 41.501 42.059 -0.075 0.000 1.133 856 L HN 0.303 nan 8.230 nan 0.000 0.483 857 P HA 0.239 nan 4.420 nan 0.000 0.277 857 P C -0.754 176.492 177.300 -0.090 0.000 1.240 857 P CA -0.531 62.516 63.100 -0.089 0.000 0.798 857 P CB 1.149 32.815 31.700 -0.056 0.000 0.979 858 A N 2.292 125.057 122.820 -0.092 0.000 2.272 858 A HA 0.376 4.696 4.320 -0.000 0.000 0.275 858 A C 0.494 178.040 177.584 -0.064 0.000 1.096 858 A CA -0.385 51.598 52.037 -0.090 0.000 0.822 858 A CB -0.085 18.861 19.000 -0.091 0.000 1.088 858 A HN 0.586 nan 8.150 nan 0.000 0.495 859 K N -0.707 119.657 120.400 -0.060 0.000 3.129 859 K HA -0.150 4.170 4.320 -0.000 0.000 0.273 859 K C -0.501 176.080 176.600 -0.033 0.000 1.123 859 K CA 1.671 57.932 56.287 -0.043 0.000 0.800 859 K CB -1.962 30.515 32.500 -0.038 0.000 1.238 859 K HN 0.883 nan 8.250 nan 0.000 0.492 860 E N -0.465 119.716 120.200 -0.031 0.000 2.356 860 E HA 0.354 4.703 4.350 -0.000 0.000 0.275 860 E C -0.514 176.082 176.600 -0.006 0.000 0.904 860 E CA -1.011 55.379 56.400 -0.016 0.000 0.757 860 E CB 2.343 32.036 29.700 -0.012 0.000 1.232 860 E HN -0.094 nan 8.360 nan 0.000 0.442 861 V N 3.842 123.756 119.914 0.001 0.000 2.529 861 V HA -0.023 4.097 4.120 -0.000 0.000 0.292 861 V C 1.055 177.172 176.094 0.039 0.000 1.028 861 V CA 0.713 63.020 62.300 0.013 0.000 1.074 861 V CB 0.232 32.059 31.823 0.007 0.000 0.958 861 V HN 0.685 nan 8.190 nan 0.000 0.481 862 L N 3.985 125.253 121.223 0.075 0.000 2.388 862 L HA 0.474 4.814 4.340 -0.000 0.000 0.209 862 L C 0.932 177.881 176.870 0.131 0.000 1.061 862 L CA 0.778 55.690 54.840 0.120 0.000 0.834 862 L CB 0.088 42.270 42.059 0.204 0.000 1.029 862 L HN 0.728 nan 8.230 nan 0.000 0.473 863 A N 0.030 122.936 122.820 0.144 0.000 2.515 863 A HA 0.653 4.973 4.320 -0.000 0.000 0.298 863 A C -1.118 176.532 177.584 0.111 0.000 1.059 863 A CA -0.542 51.581 52.037 0.144 0.000 0.698 863 A CB 1.462 20.605 19.000 0.238 0.000 1.289 863 A HN -0.015 nan 8.150 nan 0.000 0.404 864 K N 1.047 121.493 120.400 0.077 0.000 2.323 864 K HA 0.569 4.888 4.320 -0.000 0.000 0.259 864 K C -1.249 175.390 176.600 0.064 0.000 0.947 864 K CA -0.618 55.701 56.287 0.052 0.000 0.819 864 K CB 2.295 34.805 32.500 0.016 0.000 1.109 864 K HN 0.393 nan 8.250 nan 0.000 0.429 865 V N 3.930 123.888 119.914 0.073 0.000 2.383 865 V HA 0.150 4.269 4.120 -0.000 0.000 0.275 865 V C -0.139 175.960 176.094 0.009 0.000 1.036 865 V CA -0.834 61.522 62.300 0.093 0.000 0.889 865 V CB 1.367 33.261 31.823 0.118 0.000 0.985 865 V HN 0.453 nan 8.190 nan 0.000 0.459 866 V N 7.453 127.358 119.914 -0.015 0.000 2.385 866 V HA 0.389 4.509 4.120 -0.000 0.000 0.269 866 V C 0.140 176.150 176.094 -0.139 0.000 1.043 866 V CA -0.220 62.026 62.300 -0.091 0.000 0.906 866 V CB 0.908 32.666 31.823 -0.109 0.000 0.995 866 V HN 0.599 nan 8.190 nan 0.000 0.467 867 L N 4.881 125.997 121.223 -0.178 0.000 2.332 867 L HA 0.717 5.057 4.340 -0.000 0.000 0.269 867 L C 0.063 176.905 176.870 -0.046 0.000 1.016 867 L CA -0.845 53.868 54.840 -0.213 0.000 0.809 867 L CB 1.797 43.533 42.059 -0.538 0.000 1.280 867 L HN 0.544 nan 8.230 nan 0.000 0.447 868 R N 0.947 121.496 120.500 0.081 0.000 2.513 868 R HA 0.623 4.963 4.340 -0.000 0.000 0.301 868 R C -0.834 175.627 176.300 0.268 0.000 0.968 868 R CA -0.510 55.671 56.100 0.135 0.000 0.872 868 R CB 1.813 32.138 30.300 0.041 0.000 1.177 868 R HN 0.751 nan 8.270 nan 0.000 0.444 869 A N 3.295 126.256 122.820 0.234 0.000 2.492 869 A HA 0.141 4.461 4.320 -0.000 0.000 0.254 869 A C 0.172 177.724 177.584 -0.054 0.000 1.091 869 A CA -0.046 51.989 52.037 -0.003 0.000 0.768 869 A CB 0.389 19.374 19.000 -0.025 0.000 1.028 869 A HN 0.909 nan 8.150 nan 0.000 0.498 870 E N 0.713 120.840 120.200 -0.121 0.000 2.399 870 E HA 0.338 4.688 4.350 -0.000 0.000 0.205 870 E C 0.321 176.873 176.600 -0.081 0.000 0.906 870 E CA 1.097 57.460 56.400 -0.062 0.000 0.998 870 E CB 0.826 30.516 29.700 -0.017 0.000 1.002 870 E HN 0.816 nan 8.360 nan 0.000 0.501 871 A N 1.624 124.361 122.820 -0.139 0.000 2.574 871 A HA 0.431 4.751 4.320 -0.000 0.000 0.297 871 A C -0.838 176.662 177.584 -0.141 0.000 1.062 871 A CA -0.946 51.025 52.037 -0.110 0.000 0.686 871 A CB 1.070 20.024 19.000 -0.077 0.000 1.285 871 A HN 0.033 nan 8.150 nan 0.000 0.403 872 K N 0.795 121.139 120.400 -0.094 0.000 2.485 872 K HA 0.521 4.841 4.320 -0.000 0.000 0.277 872 K C -0.054 176.493 176.600 -0.087 0.000 0.990 872 K CA 0.635 56.871 56.287 -0.085 0.000 0.994 872 K CB 0.537 33.007 32.500 -0.050 0.000 0.906 872 K HN 1.606 nan 8.250 nan 0.000 0.488 873 A N 2.252 125.022 122.820 -0.083 0.000 2.566 873 A HA 0.322 4.642 4.320 -0.000 0.000 0.297 873 A C -1.504 176.065 177.584 -0.025 0.000 1.059 873 A CA -1.009 50.993 52.037 -0.058 0.000 0.691 873 A CB 1.543 20.491 19.000 -0.086 0.000 1.282 873 A HN 0.702 nan 8.150 nan 0.000 0.401 874 E N 0.588 120.786 120.200 -0.005 0.000 2.166 874 E HA 0.512 4.862 4.350 -0.000 0.000 0.275 874 E C 0.651 177.266 176.600 0.025 0.000 0.941 874 E CA 0.379 56.785 56.400 0.010 0.000 0.784 874 E CB 1.581 31.285 29.700 0.007 0.000 1.115 874 E HN 1.884 nan 8.360 nan 0.000 0.399 875 G N 2.954 111.777 108.800 0.038 0.000 2.323 875 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.292 875 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.292 875 G C 0.381 175.319 174.900 0.064 0.000 1.040 875 G CA 0.870 45.998 45.100 0.047 0.000 0.942 875 G HN 0.382 nan 8.290 nan 0.000 0.506 876 S N -0.345 115.410 115.700 0.091 0.000 2.531 876 S HA 0.335 4.804 4.470 -0.000 0.000 0.279 876 S C 0.797 175.489 174.600 0.153 0.000 1.305 876 S CA -0.441 57.839 58.200 0.133 0.000 1.058 876 S CB 0.148 63.465 63.200 0.194 0.000 0.899 876 S HN 0.502 nan 8.310 nan 0.000 0.493 877 N N 3.883 122.663 118.700 0.133 0.000 2.499 877 N HA 0.347 5.087 4.740 -0.000 0.000 0.281 877 N C -1.109 174.476 175.510 0.125 0.000 1.098 877 N CA -0.318 52.794 53.050 0.104 0.000 0.979 877 N CB 0.795 39.325 38.487 0.070 0.000 1.121 877 N HN 0.468 nan 8.380 nan 0.000 0.466 878 L N 1.917 123.193 121.223 0.090 0.000 2.349 878 L HA 0.406 4.745 4.340 -0.000 0.000 0.278 878 L C -0.267 176.634 176.870 0.052 0.000 0.996 878 L CA -0.572 54.312 54.840 0.074 0.000 0.825 878 L CB 1.519 43.593 42.059 0.025 0.000 1.243 878 L HN 0.541 nan 8.230 nan 0.000 0.412 879 S N 2.089 117.824 115.700 0.058 0.000 2.536 879 S HA 0.771 5.241 4.470 -0.000 0.000 0.287 879 S C -0.827 173.804 174.600 0.051 0.000 1.101 879 S CA -0.797 57.428 58.200 0.042 0.000 0.950 879 S CB 2.249 65.471 63.200 0.036 0.000 1.056 879 S HN 0.164 nan 8.310 nan 0.000 0.481 880 V N 3.060 122.995 119.914 0.036 0.000 2.398 880 V HA 0.762 4.882 4.120 -0.000 0.000 0.286 880 V C 0.490 176.623 176.094 0.066 0.000 1.026 880 V CA -0.057 62.277 62.300 0.056 0.000 0.868 880 V CB 1.061 32.867 31.823 -0.028 0.000 0.982 880 V HN 1.213 nan 8.190 nan 0.000 0.443 881 T N 0.660 115.269 114.554 0.092 0.000 2.831 881 T HA 0.460 4.810 4.350 -0.000 0.000 0.287 881 T C 0.048 174.803 174.700 0.093 0.000 1.070 881 T CA -0.783 61.361 62.100 0.075 0.000 1.010 881 T CB 1.504 70.400 68.868 0.047 0.000 1.264 881 T HN 0.584 nan 8.240 nan 0.000 0.532 882 N N 0.393 119.136 118.700 0.072 0.000 2.725 882 N HA -0.140 4.600 4.740 -0.000 0.000 0.251 882 N C -0.853 174.719 175.510 0.104 0.000 1.031 882 N CA 0.643 53.733 53.050 0.067 0.000 0.720 882 N CB -1.164 37.345 38.487 0.038 0.000 0.930 882 N HN 0.647 nan 8.380 nan 0.000 0.543 883 S N 0.402 116.188 115.700 0.143 0.000 2.442 883 S HA 0.613 5.083 4.470 -0.000 0.000 0.297 883 S C 0.308 175.042 174.600 0.224 0.000 1.131 883 S CA -0.594 57.744 58.200 0.230 0.000 1.092 883 S CB 2.125 65.489 63.200 0.273 0.000 0.998 883 S HN 0.448 nan 8.310 nan 0.000 0.478 884 S N 1.078 116.940 115.700 0.270 0.000 2.607 884 S HA 0.836 5.306 4.470 -0.000 0.000 0.273 884 S C -0.708 174.067 174.600 0.291 0.000 1.148 884 S CA -0.925 57.409 58.200 0.222 0.000 0.833 884 S CB 1.066 64.349 63.200 0.138 0.000 1.130 884 S HN 0.827 nan 8.310 nan 0.000 0.470 885 V N -1.481 118.560 119.914 0.211 0.000 3.001 885 V HA 1.021 5.141 4.120 -0.000 0.000 0.314 885 V C 0.225 176.414 176.094 0.159 0.000 1.099 885 V CA -0.393 62.025 62.300 0.195 0.000 0.989 885 V CB 1.254 33.138 31.823 0.103 0.000 1.040 885 V HN 1.398 nan 8.190 nan 0.000 0.434 886 G N 1.425 110.322 108.800 0.162 0.000 2.416 886 G HA2 0.632 4.592 3.960 -0.000 0.000 0.329 886 G HA3 0.632 4.592 3.960 -0.000 0.000 0.329 886 G C -1.034 173.985 174.900 0.199 0.000 1.173 886 G CA -0.272 44.912 45.100 0.139 0.000 0.929 886 G HN 1.077 nan 8.290 nan 0.000 0.475 887 D N 0.080 120.595 120.400 0.193 0.000 2.478 887 D HA 0.374 5.013 4.640 -0.000 0.000 0.263 887 D C 1.557 177.979 176.300 0.204 0.000 1.153 887 D CA -0.061 54.099 54.000 0.266 0.000 1.038 887 D CB 0.845 41.785 40.800 0.234 0.000 1.120 887 D HN 0.414 nan 8.370 nan 0.000 0.564 888 G N -0.894 108.015 108.800 0.182 0.000 2.479 888 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 888 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 888 G C 1.029 175.843 174.900 -0.144 0.000 1.115 888 G CA 0.348 45.301 45.100 -0.244 0.000 0.757 888 G HN 0.516 nan 8.290 nan 0.000 0.560 889 E N -0.054 120.128 120.200 -0.031 0.000 2.474 889 E HA 0.179 4.528 4.350 -0.000 0.000 0.195 889 E C 1.709 178.298 176.600 -0.018 0.000 1.039 889 E CA 0.468 56.852 56.400 -0.026 0.000 0.881 889 E CB 0.251 29.953 29.700 0.003 0.000 0.970 889 E HN 0.411 nan 8.360 nan 0.000 0.486 890 G N 1.467 110.262 108.800 -0.009 0.000 2.141 890 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.242 890 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.242 890 G C 0.254 175.146 174.900 -0.014 0.000 0.982 890 G CA 0.103 45.197 45.100 -0.009 0.000 0.662 890 G HN 0.195 nan 8.290 nan 0.000 0.527 891 L N 0.524 121.740 121.223 -0.011 0.000 2.371 891 L HA 0.594 4.934 4.340 -0.000 0.000 0.272 891 L C 0.702 177.486 176.870 -0.145 0.000 1.124 891 L CA -0.892 53.898 54.840 -0.083 0.000 0.816 891 L CB 1.486 43.511 42.059 -0.057 0.000 1.129 891 L HN -0.045 nan 8.230 nan 0.000 0.448 892 V N 2.146 121.906 119.914 -0.256 0.000 2.547 892 V HA 0.453 4.573 4.120 -0.000 0.000 0.299 892 V C -0.348 175.477 176.094 -0.449 0.000 1.040 892 V CA -0.662 61.516 62.300 -0.204 0.000 0.913 892 V CB 1.497 33.268 31.823 -0.086 0.000 0.992 892 V HN 0.591 nan 8.190 nan 0.000 0.449 893 H N 2.333 121.434 119.070 0.051 0.000 2.679 893 H HA 0.432 4.988 4.556 -0.000 0.000 0.360 893 H C -0.783 174.576 175.328 0.052 0.000 1.105 893 H CA -0.773 55.300 56.048 0.042 0.000 1.196 893 H CB 2.234 32.015 29.762 0.031 0.000 1.636 893 H HN 0.611 nan 8.280 nan 0.000 0.531 894 E N 2.991 123.290 120.200 0.165 0.000 2.366 894 E HA 0.260 4.609 4.350 -0.000 0.000 0.266 894 E C 0.546 177.212 176.600 0.110 0.000 1.051 894 E CA -0.326 56.147 56.400 0.120 0.000 0.884 894 E CB 1.674 31.427 29.700 0.088 0.000 1.006 894 E HN 0.520 nan 8.360 nan 0.000 0.417 895 I N -2.520 118.112 120.570 0.102 0.000 2.828 895 I HA 0.685 4.855 4.170 -0.000 0.000 0.302 895 I C -0.454 175.704 176.117 0.068 0.000 1.101 895 I CA -1.418 59.923 61.300 0.069 0.000 1.031 895 I CB 2.096 40.121 38.000 0.042 0.000 1.231 895 I HN 0.350 nan 8.210 nan 0.000 0.427 896 A N 3.010 125.854 122.820 0.040 0.000 2.401 896 A HA 0.659 4.979 4.320 -0.000 0.000 0.259 896 A C 0.568 178.176 177.584 0.040 0.000 1.103 896 A CA 0.281 52.340 52.037 0.036 0.000 0.789 896 A CB 0.042 19.053 19.000 0.019 0.000 1.035 896 A HN 1.092 nan 8.150 nan 0.000 0.491 897 G N -0.090 108.736 108.800 0.042 0.000 2.588 897 G HA2 0.518 4.478 3.960 -0.000 0.000 0.278 897 G HA3 0.518 4.478 3.960 -0.000 0.000 0.278 897 G C 0.008 174.919 174.900 0.018 0.000 1.307 897 G CA 0.484 45.607 45.100 0.038 0.000 1.016 897 G HN 1.019 nan 8.290 nan 0.000 0.503 898 T N -1.399 113.161 114.554 0.010 0.000 2.762 898 T HA 0.564 4.914 4.350 -0.000 0.000 0.301 898 T C -1.704 173.000 174.700 0.005 0.000 1.299 898 T CA -0.538 61.564 62.100 0.003 0.000 1.005 898 T CB 1.690 70.553 68.868 -0.009 0.000 1.377 898 T HN 0.848 nan 8.240 nan 0.000 0.504 899 E N 1.066 121.270 120.200 0.006 0.000 2.390 899 E HA 0.706 5.056 4.350 -0.000 0.000 0.277 899 E C -1.491 175.116 176.600 0.012 0.000 0.939 899 E CA -1.064 55.344 56.400 0.013 0.000 0.769 899 E CB 2.277 31.990 29.700 0.020 0.000 1.251 899 E HN 0.748 nan 8.360 nan 0.000 0.450 900 K N -0.177 120.234 120.400 0.018 0.000 2.522 900 K HA 0.584 4.904 4.320 -0.000 0.000 0.275 900 K C -1.040 175.583 176.600 0.038 0.000 1.006 900 K CA -0.791 55.509 56.287 0.021 0.000 0.890 900 K CB 1.965 34.473 32.500 0.012 0.000 1.475 900 K HN 0.646 nan 8.250 nan 0.000 0.441 901 T N -1.818 112.762 114.554 0.043 0.000 2.950 901 T HA 0.638 4.988 4.350 -0.000 0.000 0.288 901 T C -0.866 173.879 174.700 0.075 0.000 1.035 901 T CA -0.781 61.358 62.100 0.064 0.000 1.028 901 T CB 1.695 70.596 68.868 0.056 0.000 1.109 901 T HN 0.531 nan 8.240 nan 0.000 0.514 902 V N 1.382 121.365 119.914 0.114 0.000 2.888 902 V HA 0.544 4.664 4.120 -0.000 0.000 0.309 902 V C -1.643 174.531 176.094 0.134 0.000 1.114 902 V CA -0.984 61.399 62.300 0.138 0.000 0.940 902 V CB 2.255 34.202 31.823 0.206 0.000 1.021 902 V HN 1.022 nan 8.190 nan 0.000 0.426 903 N N 5.387 124.144 118.700 0.095 0.000 2.443 903 N HA 0.597 5.337 4.740 -0.000 0.000 0.295 903 N C -0.911 174.625 175.510 0.044 0.000 1.076 903 N CA -0.210 52.874 53.050 0.056 0.000 0.919 903 N CB 2.130 40.637 38.487 0.035 0.000 1.176 903 N HN 0.618 nan 8.380 nan 0.000 0.487 904 I N 3.066 123.626 120.570 -0.017 0.000 2.362 904 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 904 I C 0.560 176.650 176.117 -0.045 0.000 0.994 904 I CA -0.846 60.418 61.300 -0.059 0.000 1.158 904 I CB 1.104 38.985 38.000 -0.198 0.000 1.315 904 I HN 0.366 nan 8.210 nan 0.000 0.451 905 I N 3.073 123.628 120.570 -0.025 0.000 2.793 905 I HA 0.536 4.705 4.170 -0.000 0.000 0.313 905 I C 0.469 176.571 176.117 -0.024 0.000 0.998 905 I CA -0.741 60.548 61.300 -0.019 0.000 1.140 905 I CB 1.260 39.256 38.000 -0.006 0.000 1.327 905 I HN 0.505 nan 8.210 nan 0.000 0.491 906 E N 0.000 120.188 120.200 -0.020 0.000 2.725 906 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 906 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 906 E CB 0.000 29.691 29.700 -0.016 0.000 0.812 906 E HN 0.000 nan 8.360 nan 0.000 0.440