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 2jit_1_A DATA FIRST_RESID 696 DATA SEQUENCE GEAPNQALLR ILKETEFKKI KVLGSGAFGT VYKGLWIPEG EKVKIPVAIK DATA SEQUENCE ELREATSPKA NKEILDEAYV MASVDNPHVC RLLGICLTST VQLIMQLMPF DATA SEQUENCE GCLLDYVREH KDNIGSQYLL NWCVQIAKGM NYLEDRRLVH RDLAARNVLV DATA SEQUENCE KTPQHVKITD FGLAKLLGAE EKEYHAEGGK VPIKWMALES ILHRIYTHQS DATA SEQUENCE DVWSYGVTVW ELMTFGSKPY DGIPASEISS ILEKGERLPQ PPICTIDVYM DATA SEQUENCE IMVKCWMIDA DSRPKFRELI IEFSKMARDP QRYLVIQGDE RXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXDVVDADE Y 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 696 G HA2 0.000 nan 3.960 nan 0.000 0.244 696 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 696 G C 0.000 174.908 174.900 0.014 0.000 0.946 696 G CA 0.000 45.108 45.100 0.013 0.000 0.502 697 E N -0.326 119.883 120.200 0.015 0.000 2.518 697 E HA 0.950 5.296 4.350 -0.006 0.000 0.241 697 E C 0.140 176.749 176.600 0.016 0.000 0.899 697 E CA -0.426 55.983 56.400 0.016 0.000 0.888 697 E CB 0.858 30.570 29.700 0.019 0.000 1.426 697 E HN 1.448 nan 8.360 nan 0.000 0.401 698 A N 1.123 123.952 122.820 0.016 0.000 2.295 698 A HA 0.713 5.030 4.320 -0.006 0.000 0.318 698 A C -2.015 175.581 177.584 0.019 0.000 1.134 698 A CA -0.959 51.088 52.037 0.016 0.000 0.827 698 A CB -0.052 18.956 19.000 0.013 0.000 1.136 698 A HN 0.597 nan 8.150 nan 0.000 0.493 699 P HA 0.127 nan 4.420 nan 0.000 0.275 699 P C 0.246 177.558 177.300 0.020 0.000 1.227 699 P CA -0.407 62.706 63.100 0.022 0.000 0.781 699 P CB 0.889 32.599 31.700 0.018 0.000 0.906 700 N N 1.954 120.670 118.700 0.026 0.000 2.062 700 N HA -0.167 4.570 4.740 -0.006 0.000 0.191 700 N C 0.940 176.450 175.510 -0.000 0.000 1.042 700 N CA 1.349 54.406 53.050 0.013 0.000 0.845 700 N CB -0.199 38.302 38.487 0.024 0.000 1.024 700 N HN 0.407 nan 8.380 nan 0.000 0.424 701 Q N -1.836 117.967 119.800 0.006 0.000 2.305 701 Q HA -0.200 4.136 4.340 -0.006 0.000 0.203 701 Q C -0.183 175.810 176.000 -0.012 0.000 0.663 701 Q CA 0.915 56.718 55.803 0.001 0.000 1.389 701 Q CB -2.238 26.502 28.738 0.003 0.000 1.566 701 Q HN 0.520 nan 8.270 nan 0.000 0.755 702 A N 1.303 124.104 122.820 -0.032 0.000 2.546 702 A HA 0.311 4.628 4.320 -0.006 0.000 0.243 702 A C 0.470 178.029 177.584 -0.042 0.000 1.063 702 A CA 0.227 52.231 52.037 -0.056 0.000 0.757 702 A CB 0.085 19.016 19.000 -0.115 0.000 0.991 702 A HN 0.272 nan 8.150 nan 0.000 0.503 703 L N 2.707 123.908 121.223 -0.037 0.000 2.276 703 L HA 0.308 4.645 4.340 -0.006 0.000 0.286 703 L C -0.261 176.589 176.870 -0.034 0.000 1.061 703 L CA -0.613 54.213 54.840 -0.023 0.000 0.807 703 L CB 1.076 43.130 42.059 -0.008 0.000 1.177 703 L HN 0.644 nan 8.230 nan 0.000 0.429 704 L N 5.395 126.603 121.223 -0.025 0.000 2.272 704 L HA 0.364 4.701 4.340 -0.006 0.000 0.284 704 L C 0.118 176.975 176.870 -0.021 0.000 1.045 704 L CA -0.026 54.795 54.840 -0.032 0.000 0.842 704 L CB 0.724 42.771 42.059 -0.020 0.000 1.224 704 L HN 0.506 nan 8.230 nan 0.000 0.430 705 R N 4.454 124.936 120.500 -0.029 0.000 2.390 705 R HA 0.472 4.808 4.340 -0.006 0.000 0.291 705 R C -0.785 175.498 176.300 -0.029 0.000 1.070 705 R CA -0.606 55.490 56.100 -0.008 0.000 1.014 705 R CB 0.651 30.962 30.300 0.018 0.000 1.007 705 R HN 0.517 nan 8.270 nan 0.000 0.466 706 I N 6.094 126.668 120.570 0.006 0.000 2.359 706 I HA 0.301 4.468 4.170 -0.006 0.000 0.294 706 I C -0.006 176.134 176.117 0.039 0.000 0.987 706 I CA -0.615 60.689 61.300 0.007 0.000 1.225 706 I CB 1.256 39.272 38.000 0.025 0.000 1.366 706 I HN 0.563 nan 8.210 nan 0.000 0.466 707 L N 5.033 126.276 121.223 0.032 0.000 2.333 707 L HA 0.523 4.860 4.340 -0.006 0.000 0.269 707 L C 0.333 177.323 176.870 0.199 0.000 1.010 707 L CA -1.054 53.862 54.840 0.126 0.000 0.818 707 L CB 2.004 44.084 42.059 0.035 0.000 1.306 707 L HN 0.432 nan 8.230 nan 0.000 0.430 708 K N 1.187 121.715 120.400 0.212 0.000 2.143 708 K HA 0.109 4.425 4.320 -0.006 0.000 0.272 708 K C 0.593 177.200 176.600 0.011 0.000 1.001 708 K CA -0.234 56.120 56.287 0.113 0.000 0.915 708 K CB 1.692 34.233 32.500 0.068 0.000 1.047 708 K HN 0.594 nan 8.250 nan 0.000 0.458 709 E N 0.715 120.842 120.200 -0.121 0.000 2.455 709 E HA -0.147 4.199 4.350 -0.006 0.000 0.202 709 E C 0.822 177.040 176.600 -0.637 0.000 1.045 709 E CA 1.239 57.341 56.400 -0.497 0.000 0.872 709 E CB 0.288 29.844 29.700 -0.240 0.000 0.792 709 E HN 0.620 nan 8.360 nan 0.000 0.542 710 T N -3.755 110.609 114.554 -0.317 0.000 3.069 710 T HA 0.136 4.483 4.350 -0.006 0.000 0.252 710 T C 1.210 175.837 174.700 -0.122 0.000 1.053 710 T CA -0.179 61.794 62.100 -0.212 0.000 0.964 710 T CB 0.258 69.066 68.868 -0.100 0.000 1.005 710 T HN 0.076 nan 8.240 nan 0.000 0.532 711 E N 0.604 120.780 120.200 -0.040 0.000 2.442 711 E HA 0.249 4.596 4.350 -0.006 0.000 0.195 711 E C -0.349 176.521 176.600 0.449 0.000 1.030 711 E CA 0.071 56.626 56.400 0.259 0.000 0.869 711 E CB 0.201 30.235 29.700 0.557 0.000 0.857 711 E HN 0.806 nan 8.360 nan 0.000 0.505 712 F N -0.088 119.994 119.950 0.220 0.000 2.591 712 F HA 0.495 5.021 4.527 -0.001 0.000 0.309 712 F C -0.997 174.848 175.800 0.076 0.000 1.098 712 F CA -1.530 56.588 58.000 0.197 0.000 0.937 712 F CB 1.079 40.167 39.000 0.147 0.000 1.250 712 F HN -0.347 nan 8.300 nan 0.000 0.447 713 K N 1.523 122.055 120.400 0.220 0.000 2.281 713 K HA 0.674 4.990 4.320 -0.006 0.000 0.242 713 K C -1.565 175.125 176.600 0.150 0.000 0.971 713 K CA -1.193 55.148 56.287 0.091 0.000 0.834 713 K CB 2.557 35.082 32.500 0.042 0.000 1.181 713 K HN 0.721 nan 8.250 nan 0.000 0.435 714 K N 1.819 122.253 120.400 0.058 0.000 2.240 714 K HA 0.265 4.581 4.320 -0.006 0.000 0.271 714 K C 0.412 177.050 176.600 0.063 0.000 1.018 714 K CA -0.710 55.606 56.287 0.049 0.000 0.874 714 K CB 1.110 33.525 32.500 -0.141 0.000 1.098 714 K HN 0.447 nan 8.250 nan 0.000 0.458 715 I N 1.652 122.282 120.570 0.101 0.000 2.385 715 I HA -0.021 4.146 4.170 -0.006 0.000 0.244 715 I C 0.486 176.665 176.117 0.102 0.000 1.089 715 I CA 1.286 62.637 61.300 0.085 0.000 1.410 715 I CB -0.476 37.569 38.000 0.075 0.000 1.117 715 I HN 0.561 nan 8.210 nan 0.000 0.429 716 K N 0.262 120.746 120.400 0.140 0.000 2.551 716 K HA 0.416 4.733 4.320 -0.006 0.000 0.269 716 K C -1.076 175.631 176.600 0.179 0.000 0.949 716 K CA -0.616 55.756 56.287 0.140 0.000 0.849 716 K CB 2.966 35.515 32.500 0.082 0.000 1.411 716 K HN -0.164 nan 8.250 nan 0.000 0.432 717 V N 3.239 123.232 119.914 0.132 0.000 2.583 717 V HA 0.191 4.307 4.120 -0.006 0.000 0.287 717 V C 0.571 176.641 176.094 -0.041 0.000 1.051 717 V CA -0.054 62.230 62.300 -0.027 0.000 1.010 717 V CB 0.317 32.055 31.823 -0.142 0.000 0.988 717 V HN 0.770 nan 8.190 nan 0.000 0.478 718 L N 5.497 126.676 121.223 -0.074 0.000 2.467 718 L HA 0.582 4.919 4.340 -0.006 0.000 0.213 718 L C 1.027 177.877 176.870 -0.034 0.000 1.053 718 L CA 0.737 55.559 54.840 -0.029 0.000 0.847 718 L CB 0.342 42.398 42.059 -0.004 0.000 1.075 718 L HN 0.812 nan 8.230 nan 0.000 0.479 719 G N -0.645 108.123 108.800 -0.054 0.000 2.698 719 G HA2 0.549 4.505 3.960 -0.006 0.000 0.293 719 G HA3 0.549 4.505 3.960 -0.006 0.000 0.293 719 G C -1.505 173.367 174.900 -0.047 0.000 1.437 719 G CA -0.234 44.861 45.100 -0.007 0.000 0.852 719 G HN -0.044 nan 8.290 nan 0.000 0.499 720 S N -0.919 114.725 115.700 -0.093 0.000 2.546 720 S HA 0.928 5.394 4.470 -0.006 0.000 0.272 720 S C -0.055 174.293 174.600 -0.420 0.000 1.140 720 S CA -0.210 57.790 58.200 -0.333 0.000 0.920 720 S CB 1.892 64.926 63.200 -0.277 0.000 1.083 720 S HN 1.898 nan 8.310 nan 0.000 0.476 721 G N 0.174 108.404 108.800 -0.950 0.000 2.815 721 G HA2 0.680 4.637 3.960 -0.006 0.000 0.305 721 G HA3 0.680 4.637 3.960 -0.006 0.000 0.305 721 G C 0.493 175.036 174.900 -0.595 0.000 1.277 721 G CA -0.223 44.520 45.100 -0.594 0.000 0.795 721 G HN 1.118 nan 8.290 nan 0.000 0.528 722 A N -0.827 121.854 122.820 -0.231 0.000 2.178 722 A HA 0.172 4.489 4.320 -0.006 0.000 0.218 722 A C 1.955 179.497 177.584 -0.070 0.000 1.157 722 A CA 2.134 54.104 52.037 -0.112 0.000 0.689 722 A CB -0.898 18.099 19.000 -0.006 0.000 0.787 722 A HN 1.017 nan 8.150 nan 0.000 0.465 723 F N -1.976 117.961 119.950 -0.022 0.000 2.128 723 F HA 0.419 4.942 4.527 -0.006 0.000 0.295 723 F C 1.376 177.169 175.800 -0.012 0.000 1.100 723 F CA 0.709 58.697 58.000 -0.020 0.000 1.260 723 F CB -0.756 38.227 39.000 -0.029 0.000 1.009 723 F HN 0.340 nan 8.300 nan 0.000 0.476 724 G N -0.706 107.757 108.800 -0.561 0.000 2.419 724 G HA2 0.379 4.336 3.960 -0.006 0.000 0.061 724 G HA3 0.379 4.336 3.960 -0.006 0.000 0.061 724 G C -0.915 173.687 174.900 -0.496 0.000 0.907 724 G CA -0.003 44.927 45.100 -0.283 0.000 1.174 724 G HN 0.366 nan 8.290 nan 0.000 0.468 725 T N -0.614 113.862 114.554 -0.130 0.000 2.885 725 T HA 0.571 4.918 4.350 -0.006 0.000 0.322 725 T C -1.575 173.101 174.700 -0.040 0.000 1.387 725 T CA -0.326 61.651 62.100 -0.204 0.000 1.041 725 T CB 2.326 70.932 68.868 -0.437 0.000 1.287 725 T HN 0.972 nan 8.240 nan 0.000 0.491 726 V N 2.735 122.566 119.914 -0.139 0.000 2.376 726 V HA 0.478 4.594 4.120 -0.006 0.000 0.287 726 V C -1.214 174.785 176.094 -0.158 0.000 1.015 726 V CA -0.784 61.495 62.300 -0.034 0.000 0.834 726 V CB 0.365 32.221 31.823 0.054 0.000 1.001 726 V HN 0.811 nan 8.190 nan 0.000 0.428 727 Y N 2.683 123.018 120.300 0.057 0.000 2.480 727 Y HA 0.455 5.003 4.550 -0.003 0.000 0.323 727 Y C 1.149 177.072 175.900 0.038 0.000 1.267 727 Y CA -0.488 57.642 58.100 0.050 0.000 1.336 727 Y CB 1.334 39.831 38.460 0.061 0.000 1.361 727 Y HN 0.463 nan 8.280 nan 0.000 0.518 728 K N 0.424 120.959 120.400 0.224 0.000 2.530 728 K HA 0.401 4.717 4.320 -0.006 0.000 0.218 728 K C 0.506 177.186 176.600 0.133 0.000 1.064 728 K CA 0.744 57.111 56.287 0.134 0.000 1.084 728 K CB -0.476 32.082 32.500 0.097 0.000 1.392 728 K HN 0.924 nan 8.250 nan 0.000 0.465 729 G N 1.219 110.095 108.800 0.126 0.000 2.960 729 G HA2 -0.233 3.724 3.960 -0.006 0.000 0.267 729 G HA3 -0.233 3.724 3.960 -0.006 0.000 0.267 729 G C -0.418 174.563 174.900 0.136 0.000 1.492 729 G CA 0.260 45.437 45.100 0.129 0.000 0.953 729 G HN 0.586 nan 8.290 nan 0.000 0.555 730 L N -3.574 117.746 121.223 0.162 0.000 2.301 730 L HA 0.954 5.291 4.340 -0.006 0.000 0.264 730 L C -0.371 176.688 176.870 0.315 0.000 1.016 730 L CA -1.414 53.540 54.840 0.190 0.000 0.821 730 L CB 2.000 44.134 42.059 0.125 0.000 1.346 730 L HN 0.753 nan 8.230 nan 0.000 0.429 731 W N 2.312 123.665 121.300 0.089 0.000 2.689 731 W HA 0.774 5.430 4.660 -0.007 0.000 0.340 731 W C -1.539 175.027 176.519 0.078 0.000 1.060 731 W CA -1.566 55.851 57.345 0.120 0.000 1.218 731 W CB 1.450 30.957 29.460 0.077 0.000 1.410 731 W HN 0.363 nan 8.180 nan 0.000 0.528 732 I N 7.857 128.316 120.570 -0.186 0.000 2.583 732 I HA 0.198 4.364 4.170 -0.006 0.000 0.276 732 I C -2.029 173.766 176.117 -0.537 0.000 1.089 732 I CA -1.864 59.235 61.300 -0.335 0.000 1.103 732 I CB 1.410 39.358 38.000 -0.087 0.000 1.209 732 I HN 0.100 nan 8.210 nan 0.000 0.484 733 P HA -0.103 nan 4.420 nan 0.000 0.269 733 P C -0.199 176.964 177.300 -0.229 0.000 1.205 733 P CA -0.029 62.648 63.100 -0.705 0.000 0.780 733 P CB 0.527 31.830 31.700 -0.662 0.000 0.858 734 E N 0.795 120.964 120.200 -0.051 0.000 2.415 734 E HA 0.245 4.592 4.350 -0.006 0.000 0.260 734 E C 1.465 178.041 176.600 -0.041 0.000 1.016 734 E CA 1.664 58.061 56.400 -0.005 0.000 0.924 734 E CB -0.726 29.003 29.700 0.048 0.000 0.961 734 E HN 0.635 nan 8.360 nan 0.000 0.459 735 G N 4.293 113.069 108.800 -0.040 0.000 3.444 735 G HA2 -0.380 3.577 3.960 -0.006 0.000 0.222 735 G HA3 -0.380 3.577 3.960 -0.006 0.000 0.222 735 G C -0.124 174.739 174.900 -0.063 0.000 1.358 735 G CA 0.245 45.320 45.100 -0.042 0.000 0.880 735 G HN 0.626 nan 8.290 nan 0.000 0.555 736 E N 1.886 122.033 120.200 -0.089 0.000 2.568 736 E HA 0.170 4.517 4.350 -0.006 0.000 0.262 736 E C 0.053 176.586 176.600 -0.111 0.000 0.961 736 E CA 0.410 56.746 56.400 -0.107 0.000 0.945 736 E CB 0.353 29.961 29.700 -0.153 0.000 0.924 736 E HN 0.274 nan 8.360 nan 0.000 0.467 737 K N 2.495 122.844 120.400 -0.086 0.000 2.997 737 K HA 0.164 4.481 4.320 -0.006 0.000 0.249 737 K C -0.582 175.971 176.600 -0.077 0.000 1.284 737 K CA -0.121 56.123 56.287 -0.072 0.000 1.245 737 K CB -0.250 32.221 32.500 -0.050 0.000 1.670 737 K HN 0.323 nan 8.250 nan 0.000 0.385 738 V N -1.805 118.043 119.914 -0.109 0.000 2.612 738 V HA 0.412 4.529 4.120 -0.006 0.000 0.301 738 V C -0.471 175.549 176.094 -0.123 0.000 1.059 738 V CA -1.289 60.949 62.300 -0.103 0.000 0.886 738 V CB 1.650 33.410 31.823 -0.105 0.000 1.007 738 V HN 0.139 nan 8.190 nan 0.000 0.426 739 K N 4.886 125.243 120.400 -0.072 0.000 2.249 739 K HA 0.732 5.049 4.320 -0.006 0.000 0.280 739 K C -0.893 175.694 176.600 -0.022 0.000 1.033 739 K CA -0.290 55.969 56.287 -0.046 0.000 0.946 739 K CB 1.732 34.226 32.500 -0.010 0.000 1.005 739 K HN 0.731 nan 8.250 nan 0.000 0.469 740 I N 4.945 125.528 120.570 0.021 0.000 2.448 740 I HA 0.215 4.381 4.170 -0.006 0.000 0.281 740 I C -2.267 173.935 176.117 0.142 0.000 1.027 740 I CA -2.561 58.785 61.300 0.077 0.000 1.111 740 I CB 1.818 39.882 38.000 0.108 0.000 1.236 740 I HN 0.362 nan 8.210 nan 0.000 0.452 741 P HA 0.160 nan 4.420 nan 0.000 0.271 741 P C -0.581 176.773 177.300 0.089 0.000 1.226 741 P CA 0.088 63.238 63.100 0.084 0.000 0.765 741 P CB 1.459 33.182 31.700 0.039 0.000 0.835 742 V N 0.006 119.973 119.914 0.089 0.000 3.182 742 V HA 0.952 5.069 4.120 -0.006 0.000 0.308 742 V C -1.056 175.054 176.094 0.026 0.000 1.240 742 V CA -1.545 60.785 62.300 0.050 0.000 1.063 742 V CB 1.562 33.407 31.823 0.036 0.000 1.076 742 V HN 0.601 nan 8.190 nan 0.000 0.446 743 A N 1.242 124.056 122.820 -0.009 0.000 2.330 743 A HA 0.941 5.258 4.320 -0.006 0.000 0.327 743 A C -0.856 176.702 177.584 -0.043 0.000 1.155 743 A CA -0.669 51.369 52.037 0.001 0.000 0.803 743 A CB 0.925 19.927 19.000 0.003 0.000 1.208 743 A HN 0.916 nan 8.150 nan 0.000 0.477 744 I N 1.667 122.244 120.570 0.013 0.000 2.436 744 I HA 0.372 4.539 4.170 -0.006 0.000 0.289 744 I C 0.049 176.227 176.117 0.102 0.000 1.010 744 I CA -0.282 61.011 61.300 -0.013 0.000 1.098 744 I CB 2.062 40.060 38.000 -0.003 0.000 1.266 744 I HN 0.661 nan 8.210 nan 0.000 0.434 745 K N 6.813 127.243 120.400 0.050 0.000 2.367 745 K HA 0.419 4.735 4.320 -0.006 0.000 0.263 745 K C -0.859 175.821 176.600 0.133 0.000 1.000 745 K CA -0.399 55.952 56.287 0.107 0.000 0.891 745 K CB 1.214 33.734 32.500 0.033 0.000 1.117 745 K HN 0.639 nan 8.250 nan 0.000 0.443 746 E N 4.511 124.843 120.200 0.221 0.000 2.212 746 E HA 0.296 4.643 4.350 -0.006 0.000 0.270 746 E C -0.458 176.250 176.600 0.180 0.000 0.956 746 E CA -0.772 55.744 56.400 0.194 0.000 0.825 746 E CB 1.258 31.108 29.700 0.249 0.000 1.167 746 E HN 0.546 nan 8.360 nan 0.000 0.400 747 L N 2.217 123.518 121.223 0.130 0.000 2.490 747 L HA 0.259 4.596 4.340 -0.006 0.000 0.245 747 L C 1.573 178.484 176.870 0.068 0.000 1.185 747 L CA -0.065 54.840 54.840 0.108 0.000 0.813 747 L CB 0.378 42.486 42.059 0.081 0.000 1.233 747 L HN 0.580 nan 8.230 nan 0.000 0.489 748 R N 0.087 120.609 120.500 0.036 0.000 2.075 748 R HA 0.015 4.352 4.340 -0.006 0.000 0.220 748 R C -0.675 175.636 176.300 0.018 0.000 1.118 748 R CA 0.921 57.025 56.100 0.007 0.000 0.986 748 R CB 0.337 30.624 30.300 -0.022 0.000 0.884 748 R HN 0.672 nan 8.270 nan 0.000 0.439 749 E N -1.503 118.710 120.200 0.022 0.000 2.343 749 E HA 0.463 4.809 4.350 -0.006 0.000 0.278 749 E C -1.353 175.261 176.600 0.023 0.000 0.910 749 E CA -0.317 56.095 56.400 0.019 0.000 0.757 749 E CB 1.624 31.331 29.700 0.012 0.000 1.218 749 E HN 0.126 nan 8.360 nan 0.000 0.435 750 A N 1.349 124.181 122.820 0.021 0.000 2.648 750 A HA 0.278 4.595 4.320 -0.006 0.000 0.269 750 A C 0.502 178.095 177.584 0.015 0.000 1.392 750 A CA 0.398 52.447 52.037 0.020 0.000 1.019 750 A CB -0.831 18.181 19.000 0.020 0.000 1.009 750 A HN 0.604 nan 8.150 nan 0.000 0.565 751 T N -3.837 110.726 114.554 0.014 0.000 3.144 751 T HA 0.230 4.577 4.350 -0.006 0.000 0.290 751 T C 0.473 175.179 174.700 0.011 0.000 0.966 751 T CA 0.411 62.518 62.100 0.011 0.000 0.907 751 T CB 0.027 68.901 68.868 0.009 0.000 1.152 751 T HN 0.262 nan 8.240 nan 0.000 0.532 752 S N 2.782 118.491 115.700 0.014 0.000 2.695 752 S HA 0.391 4.857 4.470 -0.006 0.000 0.275 752 S C -1.856 172.752 174.600 0.014 0.000 1.203 752 S CA -1.582 56.627 58.200 0.014 0.000 1.061 752 S CB 0.655 63.866 63.200 0.018 0.000 1.152 752 S HN -0.054 nan 8.310 nan 0.000 0.495 753 P HA -0.172 nan 4.420 nan 0.000 0.218 753 P C 1.633 178.939 177.300 0.010 0.000 1.147 753 P CA 1.761 64.867 63.100 0.009 0.000 0.827 753 P CB 0.106 31.810 31.700 0.007 0.000 0.778 754 K N -0.253 120.155 120.400 0.013 0.000 1.980 754 K HA 0.032 4.349 4.320 -0.006 0.000 0.208 754 K C 2.285 178.895 176.600 0.017 0.000 1.043 754 K CA 1.710 58.007 56.287 0.016 0.000 0.938 754 K CB -1.718 30.793 32.500 0.019 0.000 0.724 754 K HN 0.139 nan 8.250 nan 0.000 0.438 755 A N 1.824 124.657 122.820 0.022 0.000 1.902 755 A HA -0.200 4.117 4.320 -0.006 0.000 0.217 755 A C 2.157 179.755 177.584 0.023 0.000 1.181 755 A CA 1.675 53.729 52.037 0.028 0.000 0.623 755 A CB -0.527 18.498 19.000 0.041 0.000 0.818 755 A HN 0.629 nan 8.150 nan 0.000 0.443 756 N N -0.410 118.302 118.700 0.020 0.000 2.364 756 N HA -0.144 4.593 4.740 -0.006 0.000 0.183 756 N C 1.678 177.193 175.510 0.008 0.000 1.022 756 N CA 1.284 54.344 53.050 0.016 0.000 0.883 756 N CB -0.098 38.398 38.487 0.014 0.000 0.965 756 N HN 0.601 nan 8.380 nan 0.000 0.438 757 K N 1.726 122.129 120.400 0.005 0.000 2.128 757 K HA -0.010 4.307 4.320 -0.006 0.000 0.202 757 K C 1.325 177.920 176.600 -0.008 0.000 1.050 757 K CA 0.643 56.928 56.287 -0.004 0.000 0.966 757 K CB 0.243 32.741 32.500 -0.004 0.000 0.759 757 K HN 0.144 nan 8.250 nan 0.000 0.454 758 E N 0.864 121.062 120.200 -0.003 0.000 2.072 758 E HA -0.180 4.167 4.350 -0.006 0.000 0.191 758 E C 2.040 178.633 176.600 -0.011 0.000 0.985 758 E CA 1.019 57.412 56.400 -0.011 0.000 0.801 758 E CB -0.208 29.486 29.700 -0.009 0.000 0.750 758 E HN 0.173 nan 8.360 nan 0.000 0.452 759 I N 1.321 121.891 120.570 -0.001 0.000 2.208 759 I HA -0.266 3.901 4.170 -0.006 0.000 0.245 759 I C 2.010 178.124 176.117 -0.004 0.000 1.097 759 I CA 1.416 62.715 61.300 -0.001 0.000 1.363 759 I CB -0.048 37.960 38.000 0.013 0.000 1.051 759 I HN 0.068 nan 8.210 nan 0.000 0.413 760 L N -0.200 121.023 121.223 -0.000 0.000 2.275 760 L HA -0.167 4.170 4.340 -0.006 0.000 0.215 760 L C 1.908 178.792 176.870 0.023 0.000 1.119 760 L CA 0.895 55.739 54.840 0.006 0.000 0.790 760 L CB -0.738 41.321 42.059 0.001 0.000 0.919 760 L HN 0.237 nan 8.230 nan 0.000 0.443 761 D N -0.115 120.290 120.400 0.009 0.000 2.103 761 D HA -0.209 4.427 4.640 -0.006 0.000 0.199 761 D C 2.017 178.350 176.300 0.055 0.000 0.978 761 D CA 1.053 55.068 54.000 0.024 0.000 0.829 761 D CB 0.075 40.865 40.800 -0.017 0.000 0.981 761 D HN 0.320 nan 8.370 nan 0.000 0.464 762 E N 0.458 120.661 120.200 0.005 0.000 2.110 762 E HA -0.174 4.172 4.350 -0.006 0.000 0.193 762 E C 1.917 178.477 176.600 -0.066 0.000 0.988 762 E CA 1.116 57.503 56.400 -0.022 0.000 0.804 762 E CB -0.003 29.680 29.700 -0.027 0.000 0.745 762 E HN 0.174 nan 8.360 nan 0.000 0.458 763 A N 0.553 123.352 122.820 -0.036 0.000 1.858 763 A HA -0.224 4.093 4.320 -0.006 0.000 0.216 763 A C 2.115 179.659 177.584 -0.066 0.000 1.190 763 A CA 1.589 53.590 52.037 -0.061 0.000 0.617 763 A CB -1.183 17.799 19.000 -0.030 0.000 0.827 763 A HN 0.632 nan 8.150 nan 0.000 0.443 764 Y N 1.071 121.308 120.300 -0.105 0.000 2.193 764 Y HA -0.239 4.308 4.550 -0.006 0.000 0.285 764 Y C 2.312 178.138 175.900 -0.124 0.000 1.166 764 Y CA 2.453 60.496 58.100 -0.094 0.000 1.181 764 Y CB -0.145 38.274 38.460 -0.068 0.000 0.976 764 Y HN 0.213 nan 8.280 nan 0.000 0.520 765 V N -1.736 118.068 119.914 -0.183 0.000 2.599 765 V HA -0.154 3.962 4.120 -0.006 0.000 0.245 765 V C 2.169 177.975 176.094 -0.480 0.000 1.046 765 V CA 1.627 63.744 62.300 -0.304 0.000 1.065 765 V CB -0.706 31.040 31.823 -0.128 0.000 0.703 765 V HN 0.520 nan 8.190 nan 0.000 0.464 766 M N 0.707 119.980 119.600 -0.545 0.000 2.557 766 M HA 0.193 4.670 4.480 -0.006 0.000 0.259 766 M C 1.880 177.951 176.300 -0.382 0.000 1.086 766 M CA 1.405 56.307 55.300 -0.663 0.000 1.096 766 M CB -0.127 32.123 32.600 -0.584 0.000 1.424 766 M HN 0.507 nan 8.290 nan 0.000 0.488 767 A N -1.323 121.303 122.820 -0.323 0.000 2.147 767 A HA 0.088 4.405 4.320 -0.006 0.000 0.211 767 A C 1.897 179.331 177.584 -0.249 0.000 1.160 767 A CA 0.871 52.762 52.037 -0.244 0.000 0.781 767 A CB -0.105 18.775 19.000 -0.201 0.000 0.842 767 A HN 0.480 nan 8.150 nan 0.000 0.475 768 S N -0.420 115.083 115.700 -0.328 0.000 2.503 768 S HA 0.139 4.606 4.470 -0.006 0.000 0.215 768 S C 0.743 175.270 174.600 -0.122 0.000 1.003 768 S CA 0.358 58.395 58.200 -0.273 0.000 0.910 768 S CB -0.079 62.862 63.200 -0.431 0.000 0.790 768 S HN 0.587 nan 8.310 nan 0.000 0.514 769 V N 1.292 121.139 119.914 -0.111 0.000 2.614 769 V HA 0.534 4.650 4.120 -0.006 0.000 0.291 769 V C -0.387 175.710 176.094 0.005 0.000 1.049 769 V CA -0.394 61.950 62.300 0.074 0.000 1.038 769 V CB 1.145 33.015 31.823 0.078 0.000 0.980 769 V HN 0.041 nan 8.190 nan 0.000 0.481 770 D N 3.259 123.677 120.400 0.030 0.000 2.613 770 D HA 0.302 4.939 4.640 -0.006 0.000 0.312 770 D C -0.693 175.398 176.300 -0.349 0.000 1.202 770 D CA -0.122 53.815 54.000 -0.106 0.000 0.825 770 D CB 0.311 41.110 40.800 -0.002 0.000 1.113 770 D HN 0.867 nan 8.370 nan 0.000 0.502 771 N N 0.814 119.220 118.700 -0.490 0.000 2.229 771 N HA 0.470 5.207 4.740 -0.006 0.000 0.298 771 N C -2.138 173.195 175.510 -0.296 0.000 1.114 771 N CA -1.709 51.000 53.050 -0.569 0.000 0.776 771 N CB 2.355 40.243 38.487 -0.998 0.000 1.501 771 N HN -0.206 nan 8.380 nan 0.000 0.474 772 P HA -0.027 nan 4.420 nan 0.000 0.222 772 P C -0.462 176.613 177.300 -0.375 0.000 1.147 772 P CA 1.375 64.306 63.100 -0.282 0.000 0.790 772 P CB 0.094 31.568 31.700 -0.377 0.000 0.780 773 H N -2.603 116.426 119.070 -0.068 0.000 2.486 773 H HA 0.323 4.876 4.556 -0.006 0.000 0.284 773 H C -0.430 174.828 175.328 -0.116 0.000 1.103 773 H CA -0.339 55.620 56.048 -0.147 0.000 1.089 773 H CB 0.322 29.991 29.762 -0.156 0.000 1.603 773 H HN -0.133 nan 8.280 nan 0.000 0.557 774 V N 0.893 120.789 119.914 -0.030 0.000 2.577 774 V HA 0.126 4.243 4.120 -0.006 0.000 0.303 774 V C 0.180 176.303 176.094 0.049 0.000 1.042 774 V CA -1.054 61.272 62.300 0.043 0.000 0.872 774 V CB 1.650 33.513 31.823 0.067 0.000 0.998 774 V HN 0.401 nan 8.190 nan 0.000 0.423 775 C N 4.505 123.873 119.300 0.114 0.000 2.657 775 C HA 0.331 4.788 4.460 -0.006 0.000 0.420 775 C C 0.824 175.840 174.990 0.043 0.000 1.323 775 C CA -0.009 59.062 59.018 0.088 0.000 1.894 775 C CB -0.384 27.429 27.740 0.122 0.000 2.681 775 C HN 0.946 nan 8.230 nan 0.000 0.613 776 R N 1.931 122.422 120.500 -0.015 0.000 2.604 776 R HA 0.648 4.985 4.340 -0.006 0.000 0.287 776 R C -0.749 175.502 176.300 -0.082 0.000 0.970 776 R CA -0.781 55.276 56.100 -0.072 0.000 0.946 776 R CB 0.675 30.936 30.300 -0.065 0.000 1.127 776 R HN 0.649 nan 8.270 nan 0.000 0.473 777 L N 4.937 126.081 121.223 -0.131 0.000 2.410 777 L HA 0.146 4.482 4.340 -0.006 0.000 0.273 777 L C 0.237 177.027 176.870 -0.133 0.000 1.152 777 L CA 0.425 55.181 54.840 -0.140 0.000 0.855 777 L CB 0.837 42.796 42.059 -0.168 0.000 1.129 777 L HN 0.839 nan 8.230 nan 0.000 0.463 778 L N 4.084 125.207 121.223 -0.167 0.000 2.102 778 L HA 0.332 4.669 4.340 -0.006 0.000 0.202 778 L C 1.119 177.824 176.870 -0.275 0.000 1.076 778 L CA 0.750 55.477 54.840 -0.188 0.000 0.761 778 L CB -0.514 41.396 42.059 -0.247 0.000 0.921 778 L HN 0.826 nan 8.230 nan 0.000 0.444 779 G N -1.033 107.550 108.800 -0.362 0.000 2.619 779 G HA2 0.527 4.484 3.960 -0.006 0.000 0.305 779 G HA3 0.527 4.484 3.960 -0.006 0.000 0.305 779 G C -1.980 172.750 174.900 -0.282 0.000 1.330 779 G CA -0.336 44.567 45.100 -0.327 0.000 0.789 779 G HN -0.089 nan 8.290 nan 0.000 0.487 780 I N -0.789 119.653 120.570 -0.213 0.000 2.692 780 I HA 0.553 4.720 4.170 -0.006 0.000 0.293 780 I C -1.399 174.662 176.117 -0.092 0.000 1.200 780 I CA -0.794 60.415 61.300 -0.151 0.000 1.036 780 I CB 1.927 39.873 38.000 -0.091 0.000 1.258 780 I HN 0.685 nan 8.210 nan 0.000 0.421 781 C N 7.888 127.152 119.300 -0.059 0.000 2.293 781 C HA 0.432 4.889 4.460 -0.006 0.000 0.323 781 C C 0.583 175.599 174.990 0.044 0.000 1.240 781 C CA -0.556 58.488 59.018 0.044 0.000 1.497 781 C CB 0.355 28.201 27.740 0.177 0.000 2.171 781 C HN 0.747 nan 8.230 nan 0.000 0.465 782 L N 5.157 126.402 121.223 0.038 0.000 2.718 782 L HA 0.202 4.539 4.340 -0.006 0.000 0.242 782 L C 1.614 178.504 176.870 0.034 0.000 1.203 782 L CA 0.771 55.628 54.840 0.028 0.000 1.011 782 L CB -1.067 41.004 42.059 0.020 0.000 1.250 782 L HN 0.887 nan 8.230 nan 0.000 0.437 783 T N -2.140 112.443 114.554 0.048 0.000 2.791 783 T HA -0.066 4.281 4.350 -0.006 0.000 0.323 783 T C 1.770 176.490 174.700 0.033 0.000 1.082 783 T CA 0.842 62.967 62.100 0.042 0.000 1.084 783 T CB 0.734 69.637 68.868 0.058 0.000 0.992 783 T HN 0.532 nan 8.240 nan 0.000 0.547 784 S N 1.961 117.677 115.700 0.025 0.000 2.380 784 S HA -0.173 4.294 4.470 -0.006 0.000 0.229 784 S C 1.107 175.723 174.600 0.028 0.000 1.050 784 S CA 2.062 60.275 58.200 0.022 0.000 1.100 784 S CB -1.421 61.789 63.200 0.017 0.000 0.984 784 S HN 1.075 nan 8.310 nan 0.000 0.434 785 T N 1.540 116.115 114.554 0.035 0.000 2.875 785 T HA 0.606 4.952 4.350 -0.006 0.000 0.307 785 T C -0.130 174.602 174.700 0.053 0.000 1.013 785 T CA -0.756 61.370 62.100 0.044 0.000 0.970 785 T CB 0.381 69.280 68.868 0.052 0.000 0.986 785 T HN 0.209 nan 8.240 nan 0.000 0.536 786 V N 4.597 124.536 119.914 0.043 0.000 2.681 786 V HA -0.016 4.101 4.120 -0.006 0.000 0.306 786 V C 0.624 176.743 176.094 0.041 0.000 1.077 786 V CA 0.527 62.848 62.300 0.036 0.000 1.224 786 V CB -0.393 31.444 31.823 0.023 0.000 0.879 786 V HN 0.858 nan 8.190 nan 0.000 0.494 787 Q N 5.152 124.969 119.800 0.028 0.000 2.342 787 Q HA 0.677 5.014 4.340 -0.006 0.000 0.267 787 Q C -1.122 174.830 176.000 -0.080 0.000 1.038 787 Q CA -0.791 55.014 55.803 0.004 0.000 0.832 787 Q CB 2.653 31.411 28.738 0.034 0.000 1.323 787 Q HN 0.572 nan 8.270 nan 0.000 0.448 788 L N 3.073 124.239 121.223 -0.095 0.000 2.322 788 L HA 0.544 4.880 4.340 -0.006 0.000 0.281 788 L C -0.720 176.015 176.870 -0.225 0.000 1.014 788 L CA -1.002 53.750 54.840 -0.145 0.000 0.815 788 L CB 1.296 43.300 42.059 -0.092 0.000 1.247 788 L HN 0.510 nan 8.230 nan 0.000 0.421 789 I N 4.548 124.934 120.570 -0.308 0.000 2.420 789 I HA 0.393 4.559 4.170 -0.006 0.000 0.282 789 I C 0.007 175.955 176.117 -0.283 0.000 1.019 789 I CA -0.269 60.795 61.300 -0.393 0.000 1.130 789 I CB 1.198 38.804 38.000 -0.656 0.000 1.262 789 I HN 0.628 nan 8.210 nan 0.000 0.454 790 M N 3.898 123.389 119.600 -0.181 0.000 2.821 790 M HA 0.580 5.057 4.480 -0.006 0.000 0.294 790 M C -0.383 175.878 176.300 -0.063 0.000 1.195 790 M CA -0.937 54.297 55.300 -0.111 0.000 0.784 790 M CB 1.075 33.637 32.600 -0.064 0.000 1.755 790 M HN 0.345 nan 8.290 nan 0.000 0.477 791 Q N 1.076 120.862 119.800 -0.024 0.000 2.327 791 Q HA 0.511 4.848 4.340 -0.006 0.000 0.254 791 Q C -1.329 174.679 176.000 0.013 0.000 0.952 791 Q CA -0.299 55.510 55.803 0.009 0.000 0.884 791 Q CB 1.401 30.152 28.738 0.021 0.000 1.224 791 Q HN 0.510 nan 8.270 nan 0.000 0.422 792 L N 3.092 124.329 121.223 0.023 0.000 2.345 792 L HA 0.346 4.682 4.340 -0.006 0.000 0.274 792 L C -1.097 175.785 176.870 0.020 0.000 0.999 792 L CA -0.585 54.266 54.840 0.019 0.000 0.849 792 L CB 1.207 43.279 42.059 0.021 0.000 1.220 792 L HN 0.585 nan 8.230 nan 0.000 0.422 793 M N 7.456 127.072 119.600 0.027 0.000 2.239 793 M HA 0.258 4.735 4.480 -0.006 0.000 0.348 793 M C -1.426 174.876 176.300 0.004 0.000 1.239 793 M CA -2.094 53.234 55.300 0.047 0.000 1.114 793 M CB 0.460 33.106 32.600 0.077 0.000 1.641 793 M HN 0.363 nan 8.290 nan 0.000 0.453 794 P HA -0.063 nan 4.420 nan 0.000 0.239 794 P C -0.168 176.785 177.300 -0.578 0.000 1.184 794 P CA 1.221 64.119 63.100 -0.336 0.000 0.760 794 P CB -0.098 31.310 31.700 -0.487 0.000 0.884 795 F N -0.795 119.183 119.950 0.046 0.000 2.817 795 F HA 0.410 4.935 4.527 -0.005 0.000 0.319 795 F C 1.615 177.446 175.800 0.051 0.000 1.136 795 F CA 0.135 58.184 58.000 0.081 0.000 1.177 795 F CB 0.185 39.248 39.000 0.106 0.000 1.088 795 F HN -0.001 nan 8.300 nan 0.000 0.520 796 G N 0.886 109.764 108.800 0.130 0.000 2.641 796 G HA2 -0.305 3.652 3.960 -0.006 0.000 0.254 796 G HA3 -0.305 3.652 3.960 -0.006 0.000 0.254 796 G C 0.082 175.006 174.900 0.041 0.000 1.315 796 G CA -0.631 44.513 45.100 0.073 0.000 0.907 796 G HN 0.732 nan 8.290 nan 0.000 0.572 797 C N -1.316 117.990 119.300 0.010 0.000 2.443 797 C HA 0.741 5.197 4.460 -0.006 0.000 0.369 797 C C 2.044 176.988 174.990 -0.076 0.000 1.241 797 C CA -0.128 58.861 59.018 -0.047 0.000 2.413 797 C CB 0.834 28.546 27.740 -0.046 0.000 2.451 797 C HN 1.174 nan 8.230 nan 0.000 0.595 798 L N 1.538 122.651 121.223 -0.184 0.000 2.079 798 L HA -0.070 4.266 4.340 -0.006 0.000 0.210 798 L C 2.162 178.957 176.870 -0.125 0.000 1.081 798 L CA 1.714 56.376 54.840 -0.297 0.000 0.752 798 L CB -1.161 40.640 42.059 -0.430 0.000 0.896 798 L HN 0.919 nan 8.230 nan 0.000 0.433 799 L N -0.501 120.691 121.223 -0.051 0.000 1.989 799 L HA -0.235 4.102 4.340 -0.006 0.000 0.211 799 L C 1.970 178.869 176.870 0.049 0.000 1.071 799 L CA 2.057 56.911 54.840 0.024 0.000 0.749 799 L CB -1.108 40.979 42.059 0.047 0.000 0.890 799 L HN 0.270 nan 8.230 nan 0.000 0.431 800 D N -2.083 118.341 120.400 0.040 0.000 2.310 800 D HA -0.184 4.453 4.640 -0.006 0.000 0.212 800 D C 1.862 178.186 176.300 0.040 0.000 0.965 800 D CA 0.940 54.968 54.000 0.046 0.000 0.879 800 D CB -0.075 40.750 40.800 0.042 0.000 0.921 800 D HN 0.522 nan 8.370 nan 0.000 0.510 801 Y N 0.942 121.166 120.300 -0.127 0.000 2.176 801 Y HA -0.184 4.362 4.550 -0.006 0.000 0.291 801 Y C 2.290 178.080 175.900 -0.184 0.000 1.122 801 Y CA 1.408 59.358 58.100 -0.250 0.000 1.128 801 Y CB -0.265 37.984 38.460 -0.352 0.000 1.005 801 Y HN -0.066 nan 8.280 nan 0.000 0.509 802 V N -0.804 119.209 119.914 0.165 0.000 2.490 802 V HA -0.234 3.883 4.120 -0.006 0.000 0.250 802 V C 2.016 178.226 176.094 0.194 0.000 1.061 802 V CA 2.052 64.506 62.300 0.256 0.000 1.064 802 V CB -0.814 31.194 31.823 0.309 0.000 0.670 802 V HN 0.299 nan 8.190 nan 0.000 0.461 803 R N 0.067 120.637 120.500 0.116 0.000 2.285 803 R HA -0.014 4.322 4.340 -0.006 0.000 0.213 803 R C 2.178 178.510 176.300 0.054 0.000 1.068 803 R CA 1.539 57.693 56.100 0.090 0.000 1.004 803 R CB -0.089 30.256 30.300 0.075 0.000 0.873 803 R HN 0.705 nan 8.270 nan 0.000 0.467 804 E N -1.185 119.039 120.200 0.040 0.000 2.083 804 E HA -0.006 4.340 4.350 -0.006 0.000 0.193 804 E C 0.775 177.478 176.600 0.172 0.000 0.950 804 E CA 0.426 56.889 56.400 0.105 0.000 0.849 804 E CB 0.243 30.039 29.700 0.161 0.000 0.827 804 E HN 0.330 nan 8.360 nan 0.000 0.465 805 H N 1.750 120.697 119.070 -0.205 0.000 2.566 805 H HA 0.042 4.594 4.556 -0.006 0.000 0.280 805 H C 1.226 176.497 175.328 -0.096 0.000 1.042 805 H CA 0.361 56.302 56.048 -0.178 0.000 1.168 805 H CB -0.563 29.027 29.762 -0.286 0.000 1.340 805 H HN 0.211 nan 8.280 nan 0.000 0.597 806 K N 0.195 120.594 120.400 -0.001 0.000 2.173 806 K HA -0.178 4.139 4.320 -0.006 0.000 0.207 806 K C 0.205 176.532 176.600 -0.455 0.000 1.046 806 K CA 1.809 57.913 56.287 -0.305 0.000 0.929 806 K CB 0.094 32.350 32.500 -0.405 0.000 0.720 806 K HN 0.146 nan 8.250 nan 0.000 0.453 807 D N 0.241 120.501 120.400 -0.234 0.000 2.325 807 D HA 0.024 4.661 4.640 -0.006 0.000 0.225 807 D C 0.473 176.706 176.300 -0.113 0.000 1.096 807 D CA 0.216 54.099 54.000 -0.196 0.000 0.844 807 D CB 0.312 41.022 40.800 -0.149 0.000 0.925 807 D HN 0.272 nan 8.370 nan 0.000 0.513 808 N N 0.035 118.696 118.700 -0.066 0.000 2.082 808 N HA 0.115 4.851 4.740 -0.006 0.000 0.228 808 N C -0.085 175.447 175.510 0.037 0.000 1.341 808 N CA -0.140 52.900 53.050 -0.018 0.000 0.873 808 N CB 1.403 39.864 38.487 -0.043 0.000 1.137 808 N HN 0.061 nan 8.380 nan 0.000 0.505 809 I N 1.589 122.214 120.570 0.090 0.000 2.379 809 I HA 0.213 4.380 4.170 -0.006 0.000 0.290 809 I C 1.291 177.530 176.117 0.202 0.000 1.063 809 I CA -0.365 61.042 61.300 0.178 0.000 1.351 809 I CB 0.915 39.172 38.000 0.428 0.000 1.410 809 I HN -0.035 nan 8.210 nan 0.000 0.505 810 G N 3.475 112.393 108.800 0.196 0.000 2.525 810 G HA2 0.256 4.213 3.960 -0.006 0.000 0.287 810 G HA3 0.256 4.213 3.960 -0.006 0.000 0.287 810 G C 0.875 175.847 174.900 0.121 0.000 1.350 810 G CA 0.108 45.323 45.100 0.191 0.000 1.039 810 G HN 0.624 nan 8.290 nan 0.000 0.513 811 S N -1.431 114.307 115.700 0.063 0.000 2.371 811 S HA -0.120 4.346 4.470 -0.006 0.000 0.219 811 S C 2.104 176.664 174.600 -0.067 0.000 1.040 811 S CA 1.281 59.487 58.200 0.009 0.000 0.958 811 S CB -0.605 62.617 63.200 0.036 0.000 0.860 811 S HN 0.554 nan 8.310 nan 0.000 0.487 812 Q N 0.467 120.208 119.800 -0.097 0.000 2.217 812 Q HA -0.184 4.152 4.340 -0.006 0.000 0.209 812 Q C 1.538 177.330 176.000 -0.347 0.000 0.988 812 Q CA 1.844 57.528 55.803 -0.199 0.000 0.878 812 Q CB -0.702 27.889 28.738 -0.245 0.000 0.909 812 Q HN 0.723 nan 8.270 nan 0.000 0.424 813 Y N -0.328 119.754 120.300 -0.363 0.000 2.130 813 Y HA -0.081 4.466 4.550 -0.006 0.000 0.287 813 Y C 2.002 177.216 175.900 -1.143 0.000 1.124 813 Y CA 1.356 59.002 58.100 -0.757 0.000 1.118 813 Y CB -0.394 37.593 38.460 -0.789 0.000 0.994 813 Y HN 0.061 nan 8.280 nan 0.000 0.497 814 L N -0.522 120.313 121.223 -0.647 0.000 2.043 814 L HA -0.296 4.041 4.340 -0.006 0.000 0.212 814 L C 2.266 178.985 176.870 -0.251 0.000 1.075 814 L CA 1.364 55.938 54.840 -0.443 0.000 0.752 814 L CB -0.728 41.212 42.059 -0.198 0.000 0.891 814 L HN 0.293 nan 8.230 nan 0.000 0.432 815 L N -0.876 120.237 121.223 -0.183 0.000 2.093 815 L HA -0.188 4.149 4.340 -0.006 0.000 0.208 815 L C 2.202 179.003 176.870 -0.114 0.000 1.085 815 L CA 1.356 56.156 54.840 -0.067 0.000 0.755 815 L CB -0.648 41.427 42.059 0.026 0.000 0.904 815 L HN 0.390 nan 8.230 nan 0.000 0.435 816 N N -0.721 117.867 118.700 -0.186 0.000 2.104 816 N HA -0.220 4.517 4.740 -0.006 0.000 0.190 816 N C 1.709 177.207 175.510 -0.020 0.000 1.024 816 N CA 1.172 54.143 53.050 -0.131 0.000 0.853 816 N CB -0.095 38.280 38.487 -0.187 0.000 1.008 816 N HN 0.347 nan 8.380 nan 0.000 0.424 817 W N 1.313 122.549 121.300 -0.106 0.000 2.358 817 W HA -0.073 4.584 4.660 -0.005 0.000 0.303 817 W C 2.434 178.814 176.519 -0.233 0.000 1.208 817 W CA -0.118 57.132 57.345 -0.158 0.000 1.274 817 W CB -1.521 27.855 29.460 -0.140 0.000 1.138 817 W HN 0.147 nan 8.180 nan 0.000 0.515 818 C N -0.251 118.977 119.300 -0.119 0.000 2.413 818 C HA -0.187 4.269 4.460 -0.006 0.000 0.276 818 C C 2.836 177.673 174.990 -0.256 0.000 1.236 818 C CA 1.113 59.864 59.018 -0.445 0.000 1.735 818 C CB -1.389 25.597 27.740 -1.256 0.000 2.031 818 C HN 0.114 nan 8.230 nan 0.000 0.474 819 V N 0.647 120.457 119.914 -0.173 0.000 2.287 819 V HA -0.314 3.803 4.120 -0.006 0.000 0.248 819 V C 2.517 178.534 176.094 -0.128 0.000 1.053 819 V CA 2.101 64.367 62.300 -0.056 0.000 1.027 819 V CB -0.935 30.878 31.823 -0.016 0.000 0.646 819 V HN 0.629 nan 8.190 nan 0.000 0.447 820 Q N -0.634 119.042 119.800 -0.205 0.000 2.020 820 Q HA -0.166 4.171 4.340 -0.006 0.000 0.202 820 Q C 2.327 178.108 176.000 -0.365 0.000 0.982 820 Q CA 1.931 57.423 55.803 -0.518 0.000 0.838 820 Q CB -0.283 28.197 28.738 -0.430 0.000 0.899 820 Q HN 0.571 nan 8.270 nan 0.000 0.423 821 I N 0.745 121.228 120.570 -0.145 0.000 2.208 821 I HA -0.316 3.851 4.170 -0.006 0.000 0.245 821 I C 2.429 178.520 176.117 -0.042 0.000 1.097 821 I CA 1.098 62.368 61.300 -0.051 0.000 1.363 821 I CB -0.362 37.673 38.000 0.058 0.000 1.051 821 I HN 0.182 nan 8.210 nan 0.000 0.413 822 A N 0.595 123.429 122.820 0.024 0.000 1.873 822 A HA -0.219 4.098 4.320 -0.006 0.000 0.215 822 A C 2.311 179.813 177.584 -0.137 0.000 1.186 822 A CA 1.562 53.530 52.037 -0.114 0.000 0.616 822 A CB -0.488 18.489 19.000 -0.038 0.000 0.823 822 A HN 0.282 nan 8.150 nan 0.000 0.442 823 K N -0.790 119.544 120.400 -0.109 0.000 2.059 823 K HA -0.186 4.131 4.320 -0.006 0.000 0.212 823 K C 2.108 178.693 176.600 -0.025 0.000 1.050 823 K CA 1.386 57.635 56.287 -0.064 0.000 0.927 823 K CB -0.551 31.885 32.500 -0.108 0.000 0.714 823 K HN 0.499 nan 8.250 nan 0.000 0.447 824 G N 1.196 109.952 108.800 -0.072 0.000 2.433 824 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.216 824 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.216 824 G C 1.464 176.334 174.900 -0.051 0.000 1.186 824 G CA 0.639 45.734 45.100 -0.008 0.000 0.779 824 G HN 0.060 nan 8.290 nan 0.000 0.543 825 M N 0.884 120.309 119.600 -0.292 0.000 2.108 825 M HA -0.070 4.407 4.480 -0.006 0.000 0.261 825 M C 2.251 178.292 176.300 -0.431 0.000 1.066 825 M CA 1.244 56.199 55.300 -0.576 0.000 1.107 825 M CB -1.337 30.385 32.600 -1.464 0.000 1.356 825 M HN 0.319 nan 8.290 nan 0.000 0.406 826 N N 0.171 118.698 118.700 -0.289 0.000 2.104 826 N HA -0.238 4.499 4.740 -0.006 0.000 0.190 826 N C 1.682 177.199 175.510 0.012 0.000 1.024 826 N CA 1.514 54.540 53.050 -0.041 0.000 0.853 826 N CB -0.429 38.082 38.487 0.041 0.000 1.008 826 N HN 0.387 nan 8.380 nan 0.000 0.424 827 Y N 0.580 120.844 120.300 -0.060 0.000 2.207 827 Y HA -0.104 4.442 4.550 -0.006 0.000 0.287 827 Y C 1.781 177.681 175.900 0.001 0.000 1.156 827 Y CA 1.502 59.595 58.100 -0.012 0.000 1.182 827 Y CB -0.230 38.237 38.460 0.012 0.000 0.979 827 Y HN 0.117 nan 8.280 nan 0.000 0.521 828 L N 0.093 121.356 121.223 0.067 0.000 2.056 828 L HA -0.175 4.161 4.340 -0.006 0.000 0.207 828 L C 2.556 179.426 176.870 -0.001 0.000 1.078 828 L CA 1.723 56.589 54.840 0.043 0.000 0.749 828 L CB -0.663 41.491 42.059 0.159 0.000 0.901 828 L HN 0.229 nan 8.230 nan 0.000 0.433 829 E N 0.201 120.369 120.200 -0.054 0.000 2.160 829 E HA -0.258 4.089 4.350 -0.006 0.000 0.195 829 E C 1.532 177.998 176.600 -0.223 0.000 0.991 829 E CA 1.285 57.508 56.400 -0.295 0.000 0.810 829 E CB 0.104 29.587 29.700 -0.363 0.000 0.742 829 E HN 0.452 nan 8.360 nan 0.000 0.466 830 D N -0.178 120.117 120.400 -0.176 0.000 2.178 830 D HA -0.093 4.544 4.640 -0.006 0.000 0.202 830 D C 1.544 177.755 176.300 -0.148 0.000 0.974 830 D CA 0.745 54.647 54.000 -0.162 0.000 0.841 830 D CB -0.055 40.630 40.800 -0.191 0.000 0.953 830 D HN 0.104 nan 8.370 nan 0.000 0.478 831 R N 0.244 120.630 120.500 -0.190 0.000 2.313 831 R HA 0.177 4.514 4.340 -0.006 0.000 0.199 831 R C 0.146 176.458 176.300 0.020 0.000 0.958 831 R CA -0.030 55.997 56.100 -0.121 0.000 1.047 831 R CB 0.316 30.500 30.300 -0.192 0.000 0.955 831 R HN 0.085 nan 8.270 nan 0.000 0.481 832 R N -0.184 120.377 120.500 0.102 0.000 3.654 832 R HA -0.154 4.182 4.340 -0.006 0.000 0.302 832 R C -0.763 175.668 176.300 0.218 0.000 1.166 832 R CA 0.406 56.645 56.100 0.232 0.000 0.810 832 R CB -2.206 28.177 30.300 0.138 0.000 1.323 832 R HN 0.166 nan 8.270 nan 0.000 0.478 833 L N 0.370 121.758 121.223 0.276 0.000 2.344 833 L HA 0.576 4.912 4.340 -0.006 0.000 0.272 833 L C 0.344 177.315 176.870 0.169 0.000 1.035 833 L CA -0.960 53.989 54.840 0.183 0.000 0.807 833 L CB 1.976 44.150 42.059 0.192 0.000 1.237 833 L HN -0.184 nan 8.230 nan 0.000 0.442 834 V N 1.962 121.905 119.914 0.047 0.000 2.380 834 V HA 0.135 4.252 4.120 -0.006 0.000 0.286 834 V C 0.777 176.905 176.094 0.057 0.000 1.015 834 V CA -0.512 61.808 62.300 0.034 0.000 0.834 834 V CB 0.994 32.774 31.823 -0.071 0.000 1.009 834 V HN 0.789 nan 8.190 nan 0.000 0.428 835 H N 4.993 124.079 119.070 0.027 0.000 2.352 835 H HA -0.101 4.452 4.556 -0.006 0.000 0.299 835 H C 1.543 176.822 175.328 -0.082 0.000 1.097 835 H CA 2.130 58.140 56.048 -0.062 0.000 1.311 835 H CB 0.359 30.064 29.762 -0.095 0.000 1.377 835 H HN 0.695 nan 8.280 nan 0.000 0.504 836 R N -0.736 119.808 120.500 0.075 0.000 4.010 836 R HA -0.200 4.137 4.340 -0.006 0.000 0.409 836 R C -0.303 176.010 176.300 0.022 0.000 1.120 836 R CA 1.260 57.369 56.100 0.014 0.000 1.244 836 R CB -1.250 28.893 30.300 -0.261 0.000 1.799 836 R HN 0.332 nan 8.270 nan 0.000 0.559 837 D N -0.018 120.423 120.400 0.070 0.000 3.007 837 D HA 0.164 4.800 4.640 -0.006 0.000 0.363 837 D C -1.031 175.425 176.300 0.260 0.000 1.474 837 D CA -0.398 53.630 54.000 0.047 0.000 0.767 837 D CB 0.317 40.990 40.800 -0.211 0.000 1.227 837 D HN 0.033 nan 8.370 nan 0.000 0.471 838 L N 1.418 122.839 121.223 0.329 0.000 2.380 838 L HA 0.692 5.028 4.340 -0.006 0.000 0.273 838 L C -0.353 176.572 176.870 0.091 0.000 1.138 838 L CA 0.380 55.284 54.840 0.106 0.000 0.832 838 L CB 0.886 43.010 42.059 0.109 0.000 1.124 838 L HN 0.207 nan 8.230 nan 0.000 0.454 839 A N 3.456 126.270 122.820 -0.010 0.000 2.567 839 A HA 0.638 4.955 4.320 -0.006 0.000 0.291 839 A C 0.254 177.837 177.584 -0.002 0.000 1.048 839 A CA -0.122 51.911 52.037 -0.006 0.000 0.661 839 A CB 0.125 18.781 19.000 -0.574 0.000 1.288 839 A HN 0.997 nan 8.150 nan 0.000 0.424 840 A N 0.464 123.346 122.820 0.102 0.000 2.019 840 A HA -0.098 4.218 4.320 -0.006 0.000 0.219 840 A C 1.964 179.526 177.584 -0.037 0.000 1.164 840 A CA 1.970 54.025 52.037 0.029 0.000 0.644 840 A CB -0.532 18.525 19.000 0.096 0.000 0.805 840 A HN 1.096 nan 8.150 nan 0.000 0.449 841 R N 0.071 120.538 120.500 -0.055 0.000 2.152 841 R HA -0.072 4.265 4.340 -0.006 0.000 0.232 841 R C 0.216 176.454 176.300 -0.103 0.000 1.117 841 R CA 1.849 57.899 56.100 -0.085 0.000 0.981 841 R CB -0.498 29.724 30.300 -0.131 0.000 0.870 841 R HN 0.553 nan 8.270 nan 0.000 0.451 842 N N 0.266 118.894 118.700 -0.121 0.000 2.376 842 N HA 0.147 4.884 4.740 -0.006 0.000 0.249 842 N C -1.545 173.891 175.510 -0.124 0.000 1.140 842 N CA -0.374 52.609 53.050 -0.112 0.000 0.870 842 N CB 1.515 39.945 38.487 -0.095 0.000 1.124 842 N HN -0.076 nan 8.380 nan 0.000 0.505 843 V N 2.002 121.839 119.914 -0.129 0.000 2.380 843 V HA 0.280 4.396 4.120 -0.006 0.000 0.286 843 V C 0.061 176.056 176.094 -0.165 0.000 1.015 843 V CA -0.758 61.446 62.300 -0.160 0.000 0.834 843 V CB 1.404 33.109 31.823 -0.197 0.000 1.009 843 V HN 0.222 nan 8.190 nan 0.000 0.428 844 L N 4.199 125.346 121.223 -0.126 0.000 2.464 844 L HA 0.440 4.777 4.340 -0.006 0.000 0.264 844 L C -0.154 176.628 176.870 -0.147 0.000 1.199 844 L CA -0.300 54.482 54.840 -0.096 0.000 0.818 844 L CB 1.341 43.376 42.059 -0.040 0.000 1.102 844 L HN 0.348 nan 8.230 nan 0.000 0.473 845 V N 2.553 122.408 119.914 -0.099 0.000 2.304 845 V HA 0.168 4.284 4.120 -0.006 0.000 0.278 845 V C 0.840 177.002 176.094 0.112 0.000 1.018 845 V CA -0.562 61.646 62.300 -0.154 0.000 0.814 845 V CB 1.136 32.764 31.823 -0.324 0.000 1.021 845 V HN 0.759 nan 8.190 nan 0.000 0.440 846 K N 2.458 122.915 120.400 0.095 0.000 2.186 846 K HA 0.080 4.396 4.320 -0.006 0.000 0.202 846 K C 0.645 177.436 176.600 0.318 0.000 1.052 846 K CA 1.313 57.747 56.287 0.245 0.000 0.965 846 K CB 0.454 33.109 32.500 0.258 0.000 0.746 846 K HN 0.709 nan 8.250 nan 0.000 0.457 847 T N -1.372 113.228 114.554 0.076 0.000 3.003 847 T HA 0.200 4.547 4.350 -0.006 0.000 0.354 847 T C -2.807 171.800 174.700 -0.154 0.000 1.651 847 T CA -1.123 60.920 62.100 -0.095 0.000 1.103 847 T CB 1.539 70.472 68.868 0.108 0.000 1.450 847 T HN -0.214 nan 8.240 nan 0.000 0.484 848 P HA -0.010 nan 4.420 nan 0.000 0.227 848 P C 0.601 178.165 177.300 0.441 0.000 1.145 848 P CA 1.030 64.141 63.100 0.019 0.000 0.769 848 P CB 0.125 31.830 31.700 0.008 0.000 0.769 849 Q N -3.019 116.973 119.800 0.319 0.000 2.247 849 Q HA 0.169 4.505 4.340 -0.006 0.000 0.211 849 Q C -0.134 176.074 176.000 0.348 0.000 0.861 849 Q CA 0.179 56.180 55.803 0.329 0.000 0.949 849 Q CB 0.009 28.876 28.738 0.215 0.000 1.115 849 Q HN 0.306 nan 8.270 nan 0.000 0.507 850 H N -0.366 118.811 119.070 0.179 0.000 3.240 850 H HA 0.502 5.054 4.556 -0.006 0.000 0.329 850 H C -1.459 173.907 175.328 0.064 0.000 1.024 850 H CA -1.054 55.082 56.048 0.147 0.000 1.487 850 H CB 0.854 30.670 29.762 0.090 0.000 1.909 850 H HN -0.052 nan 8.280 nan 0.000 0.465 851 V N 1.792 121.531 119.914 -0.293 0.000 2.960 851 V HA 0.742 4.858 4.120 -0.006 0.000 0.315 851 V C -0.630 175.288 176.094 -0.294 0.000 1.087 851 V CA -0.938 61.172 62.300 -0.317 0.000 0.982 851 V CB 2.215 33.794 31.823 -0.406 0.000 1.039 851 V HN 0.685 nan 8.190 nan 0.000 0.437 852 K N 2.469 122.747 120.400 -0.203 0.000 2.435 852 K HA 0.716 5.032 4.320 -0.006 0.000 0.251 852 K C -1.293 175.246 176.600 -0.103 0.000 0.954 852 K CA -0.726 55.491 56.287 -0.117 0.000 0.820 852 K CB 2.779 35.239 32.500 -0.067 0.000 1.292 852 K HN 0.682 nan 8.250 nan 0.000 0.436 853 I N 1.367 121.889 120.570 -0.079 0.000 2.499 853 I HA 0.331 4.498 4.170 -0.006 0.000 0.296 853 I C 0.600 176.684 176.117 -0.055 0.000 0.992 853 I CA -0.245 60.974 61.300 -0.135 0.000 1.297 853 I CB 1.582 39.443 38.000 -0.232 0.000 1.410 853 I HN 0.820 nan 8.210 nan 0.000 0.507 854 T N -0.545 113.951 114.554 -0.098 0.000 2.590 854 T HA 0.366 4.712 4.350 -0.006 0.000 0.282 854 T C -0.712 173.916 174.700 -0.120 0.000 0.989 854 T CA -0.718 61.388 62.100 0.010 0.000 1.091 854 T CB 1.343 70.241 68.868 0.050 0.000 1.460 854 T HN 0.686 nan 8.240 nan 0.000 0.499 855 D N -0.107 120.291 120.400 -0.004 0.000 4.478 855 D HA -0.158 4.479 4.640 -0.006 0.000 0.238 855 D C -0.849 175.255 176.300 -0.327 0.000 1.056 855 D CA 0.303 54.243 54.000 -0.100 0.000 1.245 855 D CB -1.170 39.537 40.800 -0.155 0.000 0.794 855 D HN 0.593 nan 8.370 nan 0.000 0.394 856 F N 1.411 121.237 119.950 -0.207 0.000 2.708 856 F HA 0.332 4.855 4.527 -0.006 0.000 0.300 856 F C 2.193 177.825 175.800 -0.279 0.000 1.118 856 F CA -0.106 57.725 58.000 -0.283 0.000 1.307 856 F CB 0.678 39.589 39.000 -0.148 0.000 0.986 856 F HN 0.410 nan 8.300 nan 0.000 0.522 857 G N 1.155 109.853 108.800 -0.171 0.000 2.599 857 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.219 857 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.219 857 G C 1.533 176.319 174.900 -0.191 0.000 1.193 857 G CA 1.075 46.054 45.100 -0.202 0.000 0.778 857 G HN 0.375 nan 8.290 nan 0.000 0.589 858 L N 0.846 121.915 121.223 -0.256 0.000 2.446 858 L HA 0.310 4.647 4.340 -0.006 0.000 0.219 858 L C 1.998 178.693 176.870 -0.292 0.000 1.116 858 L CA 0.012 54.693 54.840 -0.265 0.000 0.844 858 L CB -0.671 41.218 42.059 -0.283 0.000 0.970 858 L HN 0.293 nan 8.230 nan 0.000 0.457 859 A N 1.359 124.016 122.820 -0.271 0.000 2.613 859 A HA 0.101 4.418 4.320 -0.006 0.000 0.230 859 A C 0.253 177.719 177.584 -0.197 0.000 1.051 859 A CA 0.830 52.755 52.037 -0.185 0.000 0.754 859 A CB 0.126 19.148 19.000 0.036 0.000 0.979 859 A HN 0.155 nan 8.150 nan 0.000 0.510 860 K N 0.342 120.613 120.400 -0.214 0.000 2.527 860 K HA 0.526 4.842 4.320 -0.006 0.000 0.260 860 K C -1.496 175.010 176.600 -0.157 0.000 0.937 860 K CA -0.693 55.409 56.287 -0.308 0.000 0.826 860 K CB 1.901 33.940 32.500 -0.768 0.000 1.359 860 K HN 0.548 nan 8.250 nan 0.000 0.434 861 L N 1.929 123.094 121.223 -0.097 0.000 2.352 861 L HA 0.556 4.893 4.340 -0.006 0.000 0.269 861 L C -0.775 176.096 176.870 0.001 0.000 1.034 861 L CA -0.548 54.288 54.840 -0.007 0.000 0.806 861 L CB 0.989 43.073 42.059 0.042 0.000 1.244 861 L HN 0.508 nan 8.230 nan 0.000 0.447 862 L N 1.770 123.016 121.223 0.039 0.000 2.334 862 L HA 0.622 4.959 4.340 -0.006 0.000 0.270 862 L C 0.370 177.279 176.870 0.064 0.000 1.018 862 L CA -0.870 54.006 54.840 0.060 0.000 0.811 862 L CB 1.630 43.729 42.059 0.066 0.000 1.271 862 L HN 0.724 nan 8.230 nan 0.000 0.443 863 G N -0.092 108.749 108.800 0.067 0.000 2.372 863 G HA2 0.401 4.357 3.960 -0.006 0.000 0.283 863 G HA3 0.401 4.357 3.960 -0.006 0.000 0.283 863 G C 0.910 175.842 174.900 0.053 0.000 1.177 863 G CA 0.234 45.367 45.100 0.054 0.000 0.842 863 G HN 0.898 nan 8.290 nan 0.000 0.503 864 A N 1.711 124.558 122.820 0.044 0.000 1.997 864 A HA -0.237 4.080 4.320 -0.006 0.000 0.226 864 A C 2.024 179.634 177.584 0.044 0.000 1.327 864 A CA 2.411 54.473 52.037 0.041 0.000 0.693 864 A CB -0.191 18.827 19.000 0.031 0.000 0.832 864 A HN 0.584 nan 8.150 nan 0.000 0.497 865 E N -0.749 119.477 120.200 0.042 0.000 2.372 865 E HA 0.089 4.436 4.350 -0.006 0.000 0.201 865 E C 0.282 176.913 176.600 0.051 0.000 0.938 865 E CA -0.105 56.320 56.400 0.042 0.000 0.944 865 E CB 0.012 29.732 29.700 0.033 0.000 0.937 865 E HN 0.795 nan 8.360 nan 0.000 0.495 866 E N 1.377 121.611 120.200 0.057 0.000 2.452 866 E HA -0.033 4.314 4.350 -0.006 0.000 0.261 866 E C 0.626 177.273 176.600 0.078 0.000 0.987 866 E CA 0.499 56.940 56.400 0.068 0.000 0.926 866 E CB 0.660 30.408 29.700 0.079 0.000 0.934 866 E HN -0.047 nan 8.360 nan 0.000 0.452 867 K N 2.300 122.747 120.400 0.078 0.000 2.402 867 K HA 0.060 4.377 4.320 -0.006 0.000 0.203 867 K C -0.105 176.546 176.600 0.085 0.000 1.077 867 K CA 0.219 56.558 56.287 0.087 0.000 1.051 867 K CB 0.601 33.148 32.500 0.077 0.000 0.907 867 K HN 0.544 nan 8.250 nan 0.000 0.554 868 E N -0.600 119.656 120.200 0.095 0.000 2.454 868 E HA 0.222 4.568 4.350 -0.006 0.000 0.279 868 E C -1.604 175.108 176.600 0.187 0.000 1.029 868 E CA -1.111 55.361 56.400 0.120 0.000 0.831 868 E CB 1.285 31.043 29.700 0.096 0.000 1.405 868 E HN -0.060 nan 8.360 nan 0.000 0.463 869 Y N 1.100 121.455 120.300 0.092 0.000 2.373 869 Y HA 0.331 4.877 4.550 -0.006 0.000 0.336 869 Y C -1.480 174.524 175.900 0.173 0.000 0.979 869 Y CA -0.820 57.346 58.100 0.110 0.000 1.080 869 Y CB 1.541 40.042 38.460 0.068 0.000 1.190 869 Y HN 0.682 nan 8.280 nan 0.000 0.446 870 H N 5.368 124.029 119.070 -0.682 0.000 2.517 870 H HA 0.741 5.293 4.556 -0.006 0.000 0.317 870 H C -1.149 173.667 175.328 -0.853 0.000 1.080 870 H CA -0.005 55.728 56.048 -0.525 0.000 1.301 870 H CB 1.327 30.940 29.762 -0.248 0.000 1.425 870 H HN 0.966 nan 8.280 nan 0.000 0.471 871 A N 3.293 125.705 122.820 -0.680 0.000 2.295 871 A HA 0.584 4.901 4.320 -0.006 0.000 0.318 871 A C -0.117 177.398 177.584 -0.115 0.000 1.134 871 A CA -0.146 51.734 52.037 -0.261 0.000 0.827 871 A CB 0.573 19.615 19.000 0.070 0.000 1.136 871 A HN 0.880 nan 8.150 nan 0.000 0.493 872 E N 0.669 120.882 120.200 0.022 0.000 2.437 872 E HA 0.548 4.895 4.350 -0.006 0.000 0.238 872 E C 0.489 177.117 176.600 0.046 0.000 0.969 872 E CA -0.050 56.386 56.400 0.059 0.000 0.759 872 E CB 0.294 30.039 29.700 0.075 0.000 1.283 872 E HN 2.668 nan 8.360 nan 0.000 0.416 873 G N 0.238 109.061 108.800 0.038 0.000 2.953 873 G HA2 0.444 4.401 3.960 -0.006 0.000 0.421 873 G HA3 0.444 4.401 3.960 -0.006 0.000 0.421 873 G C 0.818 175.739 174.900 0.035 0.000 1.531 873 G CA 0.408 45.528 45.100 0.034 0.000 0.971 873 G HN 2.420 nan 8.290 nan 0.000 0.558 874 G N -0.194 108.625 108.800 0.032 0.000 3.055 874 G HA2 0.394 4.351 3.960 -0.006 0.000 0.685 874 G HA3 0.394 4.351 3.960 -0.006 0.000 0.685 874 G C -0.089 174.830 174.900 0.031 0.000 1.212 874 G CA 0.452 45.569 45.100 0.030 0.000 0.822 874 G HN 1.339 nan 8.290 nan 0.000 0.610 875 K N 0.124 120.544 120.400 0.034 0.000 2.569 875 K HA 0.249 4.565 4.320 -0.006 0.000 0.280 875 K C 0.680 177.300 176.600 0.033 0.000 0.984 875 K CA 1.118 57.428 56.287 0.037 0.000 1.064 875 K CB 0.182 32.709 32.500 0.044 0.000 0.866 875 K HN 1.459 nan 8.250 nan 0.000 0.492 876 V N 1.767 121.710 119.914 0.047 0.000 3.012 876 V HA 0.436 4.552 4.120 -0.006 0.000 0.307 876 V C -2.578 173.564 176.094 0.080 0.000 1.166 876 V CA -1.950 60.387 62.300 0.060 0.000 0.974 876 V CB 1.578 33.466 31.823 0.109 0.000 1.040 876 V HN 0.754 nan 8.190 nan 0.000 0.428 877 P HA 0.394 nan 4.420 nan 0.000 0.268 877 P C 0.678 178.142 177.300 0.273 0.000 1.541 877 P CA -0.067 63.133 63.100 0.166 0.000 1.093 877 P CB 0.812 32.543 31.700 0.052 0.000 1.551 878 I N 2.530 123.216 120.570 0.194 0.000 2.208 878 I HA -0.245 3.921 4.170 -0.006 0.000 0.245 878 I C 1.948 178.138 176.117 0.122 0.000 1.097 878 I CA 1.697 63.061 61.300 0.106 0.000 1.363 878 I CB -0.785 37.231 38.000 0.027 0.000 1.051 878 I HN 0.194 nan 8.210 nan 0.000 0.413 879 K N -0.537 120.001 120.400 0.230 0.000 2.632 879 K HA -0.085 4.231 4.320 -0.006 0.000 0.196 879 K C 0.741 177.348 176.600 0.011 0.000 1.023 879 K CA 0.390 56.747 56.287 0.117 0.000 1.098 879 K CB -0.115 32.435 32.500 0.084 0.000 0.862 879 K HN 0.483 nan 8.250 nan 0.000 0.504 880 W N 0.646 122.014 121.300 0.113 0.000 2.079 880 W HA 0.200 4.857 4.660 -0.005 0.000 0.285 880 W C 0.015 176.625 176.519 0.151 0.000 0.891 880 W CA -0.286 57.158 57.345 0.165 0.000 1.308 880 W CB 0.580 30.127 29.460 0.145 0.000 1.047 880 W HN -0.029 nan 8.180 nan 0.000 0.522 881 M N 0.106 119.796 119.600 0.149 0.000 2.578 881 M HA 0.776 5.252 4.480 -0.006 0.000 0.321 881 M C 0.244 176.141 176.300 -0.673 0.000 1.182 881 M CA -0.630 54.619 55.300 -0.085 0.000 0.965 881 M CB 1.415 34.020 32.600 0.008 0.000 1.694 881 M HN -0.223 nan 8.290 nan 0.000 0.461 882 A N 1.663 123.959 122.820 -0.873 0.000 2.483 882 A HA 0.234 4.550 4.320 -0.006 0.000 0.238 882 A C 0.869 177.841 177.584 -1.020 0.000 1.070 882 A CA -0.516 50.638 52.037 -1.471 0.000 0.770 882 A CB 0.128 18.749 19.000 -0.632 0.000 1.008 882 A HN 1.025 nan 8.150 nan 0.000 0.497 883 L N 1.233 121.806 121.223 -1.083 0.000 2.079 883 L HA -0.219 4.117 4.340 -0.006 0.000 0.210 883 L C 2.329 178.987 176.870 -0.352 0.000 1.081 883 L CA 2.817 57.350 54.840 -0.512 0.000 0.752 883 L CB -0.619 41.263 42.059 -0.295 0.000 0.896 883 L HN 0.911 nan 8.230 nan 0.000 0.433 884 E N -1.521 118.460 120.200 -0.365 0.000 2.153 884 E HA -0.169 4.178 4.350 -0.006 0.000 0.194 884 E C 1.884 178.295 176.600 -0.314 0.000 0.988 884 E CA 1.348 57.562 56.400 -0.311 0.000 0.811 884 E CB -0.516 29.017 29.700 -0.277 0.000 0.746 884 E HN 0.432 nan 8.360 nan 0.000 0.466 885 S N 0.437 115.874 115.700 -0.439 0.000 2.515 885 S HA 0.059 4.526 4.470 -0.006 0.000 0.231 885 S C 1.804 176.175 174.600 -0.381 0.000 0.987 885 S CA 0.567 58.396 58.200 -0.619 0.000 0.936 885 S CB -0.147 62.469 63.200 -0.973 0.000 0.766 885 S HN 0.271 nan 8.310 nan 0.000 0.528 886 I N -0.035 120.382 120.570 -0.255 0.000 2.628 886 I HA 0.049 4.216 4.170 -0.006 0.000 0.255 886 I C 1.267 177.346 176.117 -0.064 0.000 1.119 886 I CA 0.582 61.795 61.300 -0.146 0.000 1.448 886 I CB -0.185 37.723 38.000 -0.153 0.000 1.133 886 I HN 0.181 nan 8.210 nan 0.000 0.438 887 L N 0.118 121.347 121.223 0.010 0.000 2.552 887 L HA -0.063 4.273 4.340 -0.006 0.000 0.227 887 L C 1.032 178.039 176.870 0.228 0.000 1.146 887 L CA 1.662 56.602 54.840 0.166 0.000 0.858 887 L CB -0.734 41.497 42.059 0.288 0.000 0.969 887 L HN 0.316 nan 8.230 nan 0.000 0.451 888 H N -2.575 116.424 119.070 -0.118 0.000 3.780 888 H HA 0.273 4.826 4.556 -0.006 0.000 0.266 888 H C 0.174 175.399 175.328 -0.170 0.000 1.144 888 H CA -0.823 55.177 56.048 -0.080 0.000 1.176 888 H CB 0.231 29.959 29.762 -0.057 0.000 1.690 888 H HN -0.062 nan 8.280 nan 0.000 0.835 889 R N 0.424 120.840 120.500 -0.141 0.000 3.627 889 R HA -0.160 4.177 4.340 -0.006 0.000 0.281 889 R C -0.743 175.348 176.300 -0.349 0.000 1.140 889 R CA 0.660 56.605 56.100 -0.260 0.000 0.761 889 R CB -2.391 27.744 30.300 -0.276 0.000 1.181 889 R HN 0.333 nan 8.270 nan 0.000 0.472 890 I N 0.638 121.009 120.570 -0.333 0.000 2.385 890 I HA 0.293 4.459 4.170 -0.006 0.000 0.294 890 I C -0.011 175.891 176.117 -0.358 0.000 0.988 890 I CA -0.625 60.556 61.300 -0.199 0.000 1.265 890 I CB 0.899 38.851 38.000 -0.079 0.000 1.388 890 I HN -0.046 nan 8.210 nan 0.000 0.480 891 Y N 3.493 123.821 120.300 0.047 0.000 2.346 891 Y HA 0.446 4.993 4.550 -0.005 0.000 0.332 891 Y C 0.355 176.303 175.900 0.079 0.000 0.985 891 Y CA -0.704 57.447 58.100 0.086 0.000 1.112 891 Y CB 2.136 40.691 38.460 0.158 0.000 1.170 891 Y HN 0.551 nan 8.280 nan 0.000 0.447 892 T N -3.397 111.254 114.554 0.161 0.000 2.831 892 T HA 0.320 4.667 4.350 -0.006 0.000 0.287 892 T C 0.455 175.221 174.700 0.110 0.000 1.070 892 T CA -0.636 61.517 62.100 0.090 0.000 1.010 892 T CB 1.093 70.014 68.868 0.089 0.000 1.264 892 T HN 0.716 nan 8.240 nan 0.000 0.532 893 H N -0.162 119.013 119.070 0.174 0.000 2.387 893 H HA -0.049 4.504 4.556 -0.006 0.000 0.299 893 H C 2.183 177.614 175.328 0.171 0.000 1.099 893 H CA 1.658 57.830 56.048 0.208 0.000 1.315 893 H CB 0.162 30.031 29.762 0.179 0.000 1.380 893 H HN 0.374 nan 8.280 nan 0.000 0.513 894 Q N -0.206 119.726 119.800 0.220 0.000 2.364 894 Q HA -0.071 4.266 4.340 -0.006 0.000 0.207 894 Q C 2.342 178.449 176.000 0.177 0.000 0.970 894 Q CA 0.650 56.526 55.803 0.120 0.000 0.888 894 Q CB -0.028 28.762 28.738 0.086 0.000 0.951 894 Q HN 0.310 nan 8.270 nan 0.000 0.469 895 S N 0.662 116.483 115.700 0.202 0.000 2.395 895 S HA -0.105 4.361 4.470 -0.006 0.000 0.225 895 S C 1.121 175.924 174.600 0.338 0.000 1.027 895 S CA 0.811 59.141 58.200 0.216 0.000 0.965 895 S CB 0.102 63.378 63.200 0.126 0.000 0.812 895 S HN 0.240 nan 8.310 nan 0.000 0.482 896 D N 0.911 121.535 120.400 0.373 0.000 2.144 896 D HA -0.069 4.567 4.640 -0.006 0.000 0.199 896 D C 1.967 178.604 176.300 0.563 0.000 0.984 896 D CA 0.789 55.085 54.000 0.493 0.000 0.834 896 D CB -0.483 40.661 40.800 0.574 0.000 0.955 896 D HN 0.213 nan 8.370 nan 0.000 0.465 897 V N 0.621 120.704 119.914 0.282 0.000 2.282 897 V HA -0.248 3.869 4.120 -0.006 0.000 0.249 897 V C 2.134 178.434 176.094 0.342 0.000 1.057 897 V CA 1.517 63.812 62.300 -0.007 0.000 1.032 897 V CB -0.496 31.158 31.823 -0.282 0.000 0.645 897 V HN 0.442 nan 8.190 nan 0.000 0.447 898 W N 1.056 122.492 121.300 0.225 0.000 2.318 898 W HA -0.222 4.434 4.660 -0.006 0.000 0.313 898 W C 2.581 179.362 176.519 0.437 0.000 1.221 898 W CA 2.301 59.853 57.345 0.345 0.000 1.266 898 W CB -0.603 29.015 29.460 0.263 0.000 1.150 898 W HN 0.368 nan 8.180 nan 0.000 0.496 899 S N -0.262 115.895 115.700 0.760 0.000 2.368 899 S HA -0.261 4.205 4.470 -0.006 0.000 0.224 899 S C 1.498 176.458 174.600 0.599 0.000 1.029 899 S CA 1.495 60.098 58.200 0.673 0.000 0.988 899 S CB -1.279 62.259 63.200 0.564 0.000 0.838 899 S HN 0.394 nan 8.310 nan 0.000 0.462 900 Y N 2.801 123.372 120.300 0.451 0.000 2.102 900 Y HA -0.251 4.295 4.550 -0.006 0.000 0.280 900 Y C 2.387 178.488 175.900 0.336 0.000 1.178 900 Y CA 1.484 59.810 58.100 0.376 0.000 1.146 900 Y CB -1.064 37.678 38.460 0.470 0.000 0.968 900 Y HN 0.220 nan 8.280 nan 0.000 0.504 901 G N -0.291 108.782 108.800 0.456 0.000 2.545 901 G HA2 -0.318 3.639 3.960 -0.006 0.000 0.217 901 G HA3 -0.318 3.639 3.960 -0.006 0.000 0.217 901 G C 1.710 176.935 174.900 0.541 0.000 1.218 901 G CA 2.189 47.492 45.100 0.339 0.000 0.787 901 G HN 0.384 nan 8.290 nan 0.000 0.571 902 V N 1.081 121.389 119.914 0.657 0.000 2.317 902 V HA -0.249 3.868 4.120 -0.006 0.000 0.251 902 V C 3.139 179.411 176.094 0.297 0.000 1.065 902 V CA 2.517 64.982 62.300 0.276 0.000 1.049 902 V CB -1.272 30.502 31.823 -0.081 0.000 0.651 902 V HN 0.444 nan 8.190 nan 0.000 0.450 903 T N 0.153 114.891 114.554 0.307 0.000 2.708 903 T HA -0.169 4.178 4.350 -0.006 0.000 0.266 903 T C 1.972 176.724 174.700 0.088 0.000 1.037 903 T CA 1.716 63.954 62.100 0.231 0.000 1.146 903 T CB -0.360 68.584 68.868 0.126 0.000 0.865 903 T HN 0.316 nan 8.240 nan 0.000 0.435 904 V N 0.099 119.980 119.914 -0.055 0.000 2.282 904 V HA -0.219 3.898 4.120 -0.006 0.000 0.249 904 V C 2.024 178.184 176.094 0.109 0.000 1.057 904 V CA 1.801 64.057 62.300 -0.073 0.000 1.032 904 V CB -0.833 30.909 31.823 -0.136 0.000 0.645 904 V HN 0.617 nan 8.190 nan 0.000 0.447 905 W N 1.191 122.535 121.300 0.074 0.000 2.317 905 W HA -0.224 4.432 4.660 -0.006 0.000 0.318 905 W C 2.483 179.009 176.519 0.012 0.000 1.227 905 W CA 2.351 59.754 57.345 0.096 0.000 1.269 905 W CB -0.230 29.338 29.460 0.180 0.000 1.155 905 W HN 0.298 nan 8.180 nan 0.000 0.484 906 E N -0.251 120.132 120.200 0.306 0.000 2.065 906 E HA -0.305 4.041 4.350 -0.006 0.000 0.201 906 E C 2.013 178.565 176.600 -0.080 0.000 1.016 906 E CA 1.942 58.419 56.400 0.127 0.000 0.818 906 E CB -0.785 29.073 29.700 0.263 0.000 0.749 906 E HN 0.239 nan 8.360 nan 0.000 0.453 907 L N 0.380 121.571 121.223 -0.053 0.000 2.046 907 L HA -0.199 4.138 4.340 -0.006 0.000 0.208 907 L C 2.395 179.057 176.870 -0.347 0.000 1.077 907 L CA 1.491 56.269 54.840 -0.103 0.000 0.747 907 L CB -0.450 41.606 42.059 -0.006 0.000 0.896 907 L HN 0.226 nan 8.230 nan 0.000 0.432 908 M N -1.016 118.375 119.600 -0.348 0.000 2.296 908 M HA -0.076 4.401 4.480 -0.006 0.000 0.265 908 M C 2.086 178.002 176.300 -0.640 0.000 1.064 908 M CA 1.780 56.799 55.300 -0.470 0.000 1.109 908 M CB -1.669 30.771 32.600 -0.267 0.000 1.396 908 M HN 0.504 nan 8.290 nan 0.000 0.430 909 T N -3.529 110.644 114.554 -0.636 0.000 3.129 909 T HA 0.074 4.420 4.350 -0.006 0.000 0.251 909 T C 0.409 175.000 174.700 -0.182 0.000 1.117 909 T CA -0.298 61.475 62.100 -0.545 0.000 1.034 909 T CB -0.596 67.701 68.868 -0.951 0.000 0.968 909 T HN 0.258 nan 8.240 nan 0.000 0.526 910 F N 1.362 121.238 119.950 -0.123 0.000 3.040 910 F HA -0.038 4.485 4.527 -0.006 0.000 0.298 910 F C 1.398 177.183 175.800 -0.025 0.000 0.948 910 F CA 0.719 58.700 58.000 -0.032 0.000 1.022 910 F CB -2.150 36.838 39.000 -0.019 0.000 1.023 910 F HN 0.581 nan 8.300 nan 0.000 0.742 911 G N -0.878 107.960 108.800 0.064 0.000 2.157 911 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.248 911 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.248 911 G C 0.403 175.361 174.900 0.097 0.000 0.979 911 G CA 0.031 45.190 45.100 0.098 0.000 0.650 911 G HN 0.752 nan 8.290 nan 0.000 0.529 912 S N 0.197 115.902 115.700 0.008 0.000 2.560 912 S HA 0.307 4.774 4.470 -0.006 0.000 0.276 912 S C 0.645 175.395 174.600 0.249 0.000 1.350 912 S CA 0.246 58.483 58.200 0.061 0.000 1.024 912 S CB 0.809 63.944 63.200 -0.107 0.000 0.864 912 S HN 0.461 nan 8.310 nan 0.000 0.536 913 K N 2.998 123.553 120.400 0.258 0.000 2.248 913 K HA 0.276 4.592 4.320 -0.006 0.000 0.281 913 K C -2.364 174.348 176.600 0.186 0.000 1.054 913 K CA -1.766 54.670 56.287 0.247 0.000 0.903 913 K CB 0.570 33.180 32.500 0.183 0.000 1.077 913 K HN 0.393 nan 8.250 nan 0.000 0.474 914 P HA -0.061 nan 4.420 nan 0.000 0.268 914 P C -0.842 176.187 177.300 -0.452 0.000 1.205 914 P CA 0.029 62.712 63.100 -0.695 0.000 0.771 914 P CB 0.212 31.274 31.700 -1.063 0.000 0.858 915 Y N -1.371 118.719 120.300 -0.351 0.000 3.225 915 Y HA -0.271 4.275 4.550 -0.006 0.000 0.211 915 Y C 0.821 176.665 175.900 -0.094 0.000 1.223 915 Y CA 0.867 58.839 58.100 -0.213 0.000 1.284 915 Y CB -3.038 35.283 38.460 -0.231 0.000 1.367 915 Y HN 0.437 nan 8.280 nan 0.000 0.566 916 D N 0.144 120.571 120.400 0.046 0.000 2.629 916 D HA 0.274 4.911 4.640 -0.006 0.000 0.228 916 D C 1.513 177.857 176.300 0.074 0.000 1.127 916 D CA 2.377 56.422 54.000 0.075 0.000 0.855 916 D CB 0.409 41.259 40.800 0.084 0.000 1.180 916 D HN 0.618 nan 8.370 nan 0.000 0.484 917 G N 3.655 112.498 108.800 0.072 0.000 4.861 917 G HA2 -0.383 3.573 3.960 -0.006 0.000 0.226 917 G HA3 -0.383 3.573 3.960 -0.006 0.000 0.226 917 G C 0.793 175.723 174.900 0.049 0.000 1.350 917 G CA 0.259 45.394 45.100 0.057 0.000 1.018 917 G HN 0.842 nan 8.290 nan 0.000 0.712 918 I N 3.984 124.582 120.570 0.047 0.000 3.574 918 I HA -0.031 4.136 4.170 -0.006 0.000 0.322 918 I C -1.601 174.526 176.117 0.016 0.000 1.258 918 I CA -0.286 61.031 61.300 0.028 0.000 1.420 918 I CB -0.302 37.720 38.000 0.036 0.000 1.430 918 I HN 0.138 nan 8.210 nan 0.000 0.497 919 P HA 0.016 nan 4.420 nan 0.000 0.271 919 P C 0.494 177.780 177.300 -0.024 0.000 1.233 919 P CA -0.157 62.946 63.100 0.005 0.000 0.789 919 P CB 0.788 32.490 31.700 0.004 0.000 0.951 920 A N 0.915 123.727 122.820 -0.014 0.000 2.119 920 A HA -0.065 4.252 4.320 -0.006 0.000 0.217 920 A C 1.320 178.871 177.584 -0.055 0.000 1.153 920 A CA 1.168 53.182 52.037 -0.039 0.000 0.692 920 A CB -1.304 17.696 19.000 0.000 0.000 0.799 920 A HN 0.546 nan 8.150 nan 0.000 0.458 921 S N 0.275 115.954 115.700 -0.037 0.000 3.122 921 S HA 0.246 4.712 4.470 -0.006 0.000 0.249 921 S C 0.510 175.082 174.600 -0.048 0.000 1.334 921 S CA 0.344 58.523 58.200 -0.036 0.000 1.251 921 S CB -0.628 62.560 63.200 -0.020 0.000 1.034 921 S HN 0.783 nan 8.310 nan 0.000 0.478 922 E N -0.667 119.488 120.200 -0.074 0.000 1.974 922 E HA -0.033 4.313 4.350 -0.006 0.000 0.196 922 E C 1.025 177.550 176.600 -0.125 0.000 0.972 922 E CA -0.279 56.072 56.400 -0.081 0.000 1.303 922 E CB -0.800 28.861 29.700 -0.065 0.000 3.584 922 E HN 0.353 nan 8.360 nan 0.000 0.907 923 I N 3.369 123.829 120.570 -0.184 0.000 2.132 923 I HA -0.387 3.779 4.170 -0.006 0.000 0.238 923 I C 2.994 178.979 176.117 -0.219 0.000 1.012 923 I CA 2.670 63.793 61.300 -0.295 0.000 1.288 923 I CB -1.647 36.129 38.000 -0.372 0.000 0.997 923 I HN 0.393 nan 8.210 nan 0.000 0.402 924 S N 1.382 116.982 115.700 -0.168 0.000 2.390 924 S HA -0.308 4.159 4.470 -0.006 0.000 0.234 924 S C 2.201 176.748 174.600 -0.089 0.000 1.063 924 S CA 3.020 61.145 58.200 -0.126 0.000 1.108 924 S CB -1.090 62.050 63.200 -0.098 0.000 0.975 924 S HN 0.660 nan 8.310 nan 0.000 0.442 925 S N 2.518 118.171 115.700 -0.078 0.000 2.356 925 S HA -0.032 4.435 4.470 -0.006 0.000 0.223 925 S C 1.974 176.543 174.600 -0.052 0.000 1.032 925 S CA 1.231 59.400 58.200 -0.053 0.000 1.005 925 S CB -1.121 62.052 63.200 -0.046 0.000 0.867 925 S HN 0.650 nan 8.310 nan 0.000 0.449 926 I N 1.090 121.612 120.570 -0.080 0.000 2.151 926 I HA -0.194 3.973 4.170 -0.006 0.000 0.243 926 I C 2.470 178.560 176.117 -0.046 0.000 1.080 926 I CA 1.211 62.467 61.300 -0.073 0.000 1.339 926 I CB -0.589 37.330 38.000 -0.136 0.000 1.039 926 I HN 0.258 nan 8.210 nan 0.000 0.409 927 L N 0.561 121.747 121.223 -0.062 0.000 2.017 927 L HA -0.199 4.138 4.340 -0.006 0.000 0.208 927 L C 2.406 179.301 176.870 0.041 0.000 1.073 927 L CA 1.794 56.642 54.840 0.013 0.000 0.745 927 L CB -0.778 41.293 42.059 0.020 0.000 0.894 927 L HN 0.180 nan 8.230 nan 0.000 0.432 928 E N -0.838 119.368 120.200 0.011 0.000 2.331 928 E HA -0.229 4.118 4.350 -0.006 0.000 0.199 928 E C 1.357 177.969 176.600 0.021 0.000 1.008 928 E CA 0.654 57.065 56.400 0.018 0.000 0.843 928 E CB 0.047 29.748 29.700 0.002 0.000 0.761 928 E HN 0.139 nan 8.360 nan 0.000 0.507 929 K N -0.781 119.628 120.400 0.016 0.000 2.458 929 K HA 0.091 4.408 4.320 -0.006 0.000 0.194 929 K C 0.819 177.439 176.600 0.032 0.000 1.024 929 K CA 0.584 56.883 56.287 0.018 0.000 1.108 929 K CB 0.331 32.837 32.500 0.009 0.000 0.846 929 K HN 0.209 nan 8.250 nan 0.000 0.518 930 G N 0.833 109.662 108.800 0.047 0.000 2.184 930 G HA2 -0.365 3.591 3.960 -0.006 0.000 0.264 930 G HA3 -0.365 3.591 3.960 -0.006 0.000 0.264 930 G C -0.015 174.927 174.900 0.070 0.000 0.975 930 G CA 0.509 45.644 45.100 0.060 0.000 0.642 930 G HN 0.441 nan 8.290 nan 0.000 0.536 931 E N 0.422 120.660 120.200 0.062 0.000 2.354 931 E HA 0.603 4.949 4.350 -0.006 0.000 0.269 931 E C 0.706 177.362 176.600 0.093 0.000 1.036 931 E CA -0.515 55.927 56.400 0.071 0.000 0.876 931 E CB 0.457 30.185 29.700 0.047 0.000 1.009 931 E HN 0.224 nan 8.360 nan 0.000 0.416 932 R N 2.489 123.056 120.500 0.111 0.000 2.885 932 R HA 0.448 4.784 4.340 -0.006 0.000 0.260 932 R C -0.758 175.538 176.300 -0.005 0.000 1.107 932 R CA -1.064 55.087 56.100 0.084 0.000 0.978 932 R CB 0.242 30.698 30.300 0.261 0.000 1.227 932 R HN 0.593 nan 8.270 nan 0.000 0.473 933 L N 3.871 124.904 121.223 -0.316 0.000 2.453 933 L HA 0.209 4.545 4.340 -0.006 0.000 0.272 933 L C -1.509 175.466 176.870 0.176 0.000 1.182 933 L CA -1.316 53.251 54.840 -0.455 0.000 0.858 933 L CB 0.083 41.307 42.059 -1.391 0.000 1.120 933 L HN 0.253 nan 8.230 nan 0.000 0.474 934 P HA -0.043 nan 4.420 nan 0.000 0.274 934 P C -1.158 176.236 177.300 0.158 0.000 1.260 934 P CA -0.520 62.716 63.100 0.225 0.000 0.793 934 P CB 0.527 32.327 31.700 0.166 0.000 1.048 935 Q N 0.972 120.548 119.800 -0.374 0.000 2.307 935 Q HA 0.250 4.587 4.340 -0.006 0.000 0.259 935 Q C -2.140 173.671 176.000 -0.315 0.000 0.998 935 Q CA -1.886 53.374 55.803 -0.905 0.000 0.923 935 Q CB -0.049 27.936 28.738 -1.256 0.000 1.196 935 Q HN 0.220 nan 8.270 nan 0.000 0.416 936 P HA -0.018 nan 4.420 nan 0.000 0.261 936 P C -2.233 174.987 177.300 -0.133 0.000 1.183 936 P CA -0.745 62.239 63.100 -0.193 0.000 0.761 936 P CB 0.529 32.081 31.700 -0.248 0.000 0.785 937 P HA -0.192 nan 4.420 nan 0.000 0.217 937 P C 1.178 178.463 177.300 -0.026 0.000 1.151 937 P CA 1.284 64.356 63.100 -0.047 0.000 0.849 937 P CB -0.417 31.272 31.700 -0.018 0.000 0.787 938 I N -5.192 115.370 120.570 -0.014 0.000 3.444 938 I HA 0.060 4.227 4.170 -0.006 0.000 0.287 938 I C 0.130 176.252 176.117 0.007 0.000 1.302 938 I CA 0.278 61.588 61.300 0.017 0.000 1.368 938 I CB -0.750 37.286 38.000 0.060 0.000 1.048 938 I HN -0.203 nan 8.210 nan 0.000 0.487 939 C N 2.765 122.057 119.300 -0.014 0.000 2.330 939 C HA 0.476 4.932 4.460 -0.006 0.000 0.344 939 C C 1.176 176.189 174.990 0.038 0.000 1.273 939 C CA -0.410 58.621 59.018 0.021 0.000 1.879 939 C CB 0.648 28.402 27.740 0.023 0.000 2.376 939 C HN 0.576 nan 8.230 nan 0.000 0.534 940 T N 1.075 115.675 114.554 0.077 0.000 2.899 940 T HA 0.186 4.533 4.350 -0.006 0.000 0.295 940 T C 1.372 176.137 174.700 0.109 0.000 1.033 940 T CA -0.487 61.659 62.100 0.076 0.000 1.084 940 T CB 0.531 69.451 68.868 0.088 0.000 0.979 940 T HN 0.645 nan 8.240 nan 0.000 0.532 941 I N 0.618 121.245 120.570 0.095 0.000 2.290 941 I HA -0.294 3.873 4.170 -0.006 0.000 0.253 941 I C 1.998 178.174 176.117 0.099 0.000 1.112 941 I CA 1.877 63.251 61.300 0.123 0.000 1.377 941 I CB -0.206 37.844 38.000 0.083 0.000 1.060 941 I HN 0.754 nan 8.210 nan 0.000 0.428 942 D N -0.114 120.345 120.400 0.099 0.000 2.123 942 D HA -0.173 4.464 4.640 -0.006 0.000 0.196 942 D C 2.173 178.478 176.300 0.008 0.000 0.992 942 D CA 1.818 55.870 54.000 0.086 0.000 0.833 942 D CB 0.091 41.041 40.800 0.251 0.000 0.954 942 D HN 0.318 nan 8.370 nan 0.000 0.455 943 V N 0.456 120.405 119.914 0.058 0.000 2.256 943 V HA -0.226 3.891 4.120 -0.006 0.000 0.240 943 V C 2.191 178.312 176.094 0.044 0.000 1.036 943 V CA 1.097 63.404 62.300 0.010 0.000 1.008 943 V CB -0.740 31.140 31.823 0.095 0.000 0.648 943 V HN 0.140 nan 8.190 nan 0.000 0.453 944 Y N 0.278 120.558 120.300 -0.033 0.000 2.219 944 Y HA -0.369 4.177 4.550 -0.006 0.000 0.283 944 Y C 2.407 178.226 175.900 -0.135 0.000 1.191 944 Y CA 2.257 60.325 58.100 -0.053 0.000 1.199 944 Y CB -0.425 38.033 38.460 -0.004 0.000 0.972 944 Y HN 0.244 nan 8.280 nan 0.000 0.527 945 M N -0.159 119.335 119.600 -0.177 0.000 2.086 945 M HA -0.187 4.289 4.480 -0.006 0.000 0.261 945 M C 2.084 178.176 176.300 -0.346 0.000 1.067 945 M CA 1.855 56.986 55.300 -0.281 0.000 1.116 945 M CB -0.679 31.832 32.600 -0.148 0.000 1.348 945 M HN 0.304 nan 8.290 nan 0.000 0.407 946 I N -0.897 119.508 120.570 -0.276 0.000 2.194 946 I HA -0.399 3.768 4.170 -0.006 0.000 0.246 946 I C 2.377 178.280 176.117 -0.357 0.000 1.093 946 I CA 1.534 62.670 61.300 -0.275 0.000 1.355 946 I CB -0.611 37.234 38.000 -0.257 0.000 1.046 946 I HN 0.376 nan 8.210 nan 0.000 0.413 947 M N 0.020 119.356 119.600 -0.439 0.000 2.065 947 M HA -0.199 4.278 4.480 -0.006 0.000 0.259 947 M C 2.526 178.017 176.300 -1.349 0.000 1.071 947 M CA 1.784 56.581 55.300 -0.839 0.000 1.109 947 M CB -0.557 31.637 32.600 -0.676 0.000 1.313 947 M HN 0.097 nan 8.290 nan 0.000 0.408 948 V N 0.942 120.193 119.914 -1.106 0.000 2.278 948 V HA -0.333 3.784 4.120 -0.006 0.000 0.251 948 V C 2.153 177.874 176.094 -0.621 0.000 1.062 948 V CA 2.009 63.794 62.300 -0.858 0.000 1.038 948 V CB -0.961 30.459 31.823 -0.671 0.000 0.646 948 V HN 0.482 nan 8.190 nan 0.000 0.447 949 K N -1.086 119.012 120.400 -0.503 0.000 2.280 949 K HA -0.151 4.165 4.320 -0.006 0.000 0.202 949 K C 2.138 178.523 176.600 -0.359 0.000 1.047 949 K CA 1.489 57.571 56.287 -0.341 0.000 0.942 949 K CB -0.467 31.875 32.500 -0.263 0.000 0.739 949 K HN 0.472 nan 8.250 nan 0.000 0.457 950 C N -0.001 118.969 119.300 -0.550 0.000 2.475 950 C HA -0.035 4.422 4.460 -0.006 0.000 0.279 950 C C 1.113 175.764 174.990 -0.565 0.000 1.322 950 C CA -0.066 58.654 59.018 -0.497 0.000 1.734 950 C CB -0.483 26.907 27.740 -0.584 0.000 2.005 950 C HN 0.562 nan 8.230 nan 0.000 0.495 951 W N 0.773 121.621 121.300 -0.752 0.000 2.676 951 W HA 0.444 5.101 4.660 -0.006 0.000 0.430 951 W C -0.066 176.023 176.519 -0.717 0.000 0.690 951 W CA -0.785 55.705 57.345 -1.424 0.000 2.297 951 W CB -1.353 27.352 29.460 -1.259 0.000 1.361 951 W HN 0.246 nan 8.180 nan 0.000 0.800 952 M N 0.388 119.875 119.600 -0.189 0.000 2.314 952 M HA 0.154 4.630 4.480 -0.006 0.000 0.342 952 M C 1.430 177.878 176.300 0.247 0.000 1.171 952 M CA -0.467 54.846 55.300 0.022 0.000 1.098 952 M CB 1.918 34.507 32.600 -0.018 0.000 1.559 952 M HN -0.072 nan 8.290 nan 0.000 0.459 953 I N 1.049 121.751 120.570 0.220 0.000 2.163 953 I HA -0.248 3.919 4.170 -0.006 0.000 0.243 953 I C 0.826 177.024 176.117 0.135 0.000 1.085 953 I CA 1.516 62.942 61.300 0.209 0.000 1.347 953 I CB -0.066 38.006 38.000 0.120 0.000 1.044 953 I HN 0.697 nan 8.210 nan 0.000 0.408 954 D N 0.156 120.607 120.400 0.086 0.000 2.344 954 D HA 0.227 4.864 4.640 -0.006 0.000 0.253 954 D C 1.088 177.427 176.300 0.065 0.000 1.255 954 D CA 0.420 54.450 54.000 0.051 0.000 0.894 954 D CB 1.141 41.956 40.800 0.025 0.000 1.067 954 D HN 0.237 nan 8.370 nan 0.000 0.492 955 A N 4.048 126.908 122.820 0.066 0.000 1.978 955 A HA -0.189 4.128 4.320 -0.006 0.000 0.220 955 A C 1.673 179.282 177.584 0.042 0.000 1.170 955 A CA 1.248 53.332 52.037 0.078 0.000 0.636 955 A CB -0.145 18.892 19.000 0.062 0.000 0.810 955 A HN 0.657 nan 8.150 nan 0.000 0.448 956 D N -0.360 120.054 120.400 0.023 0.000 2.363 956 D HA 0.014 4.651 4.640 -0.006 0.000 0.220 956 D C 1.250 177.546 176.300 -0.007 0.000 0.994 956 D CA 0.885 54.889 54.000 0.008 0.000 0.890 956 D CB 0.121 40.925 40.800 0.006 0.000 0.906 956 D HN 0.406 nan 8.370 nan 0.000 0.530 957 S N 0.010 115.706 115.700 -0.005 0.000 2.535 957 S HA 0.101 4.567 4.470 -0.006 0.000 0.214 957 S C 0.866 175.438 174.600 -0.047 0.000 0.980 957 S CA -0.281 57.904 58.200 -0.025 0.000 0.907 957 S CB 0.867 64.056 63.200 -0.019 0.000 0.790 957 S HN 0.179 nan 8.310 nan 0.000 0.510 958 R N 1.907 122.384 120.500 -0.039 0.000 2.560 958 R HA 0.343 4.680 4.340 -0.006 0.000 0.270 958 R C -2.704 173.530 176.300 -0.110 0.000 1.074 958 R CA -1.714 54.340 56.100 -0.078 0.000 1.140 958 R CB -0.322 29.958 30.300 -0.032 0.000 1.073 958 R HN 0.056 nan 8.270 nan 0.000 0.527 959 P HA 0.048 nan 4.420 nan 0.000 0.273 959 P C -0.908 176.255 177.300 -0.228 0.000 1.250 959 P CA -0.123 62.876 63.100 -0.170 0.000 0.793 959 P CB 0.577 32.170 31.700 -0.178 0.000 1.011 960 K N 0.138 120.413 120.400 -0.208 0.000 2.203 960 K HA 0.325 4.641 4.320 -0.006 0.000 0.251 960 K C 0.611 177.069 176.600 -0.237 0.000 0.944 960 K CA -0.519 55.625 56.287 -0.238 0.000 0.829 960 K CB 0.710 33.141 32.500 -0.114 0.000 1.125 960 K HN 0.225 nan 8.250 nan 0.000 0.430 961 F N 1.757 121.642 119.950 -0.108 0.000 2.250 961 F HA -0.166 4.357 4.527 -0.005 0.000 0.301 961 F C 1.996 177.733 175.800 -0.106 0.000 1.077 961 F CA 1.331 59.236 58.000 -0.158 0.000 1.348 961 F CB -0.352 38.560 39.000 -0.147 0.000 1.040 961 F HN 0.502 nan 8.300 nan 0.000 0.509 962 R N 0.667 121.217 120.500 0.083 0.000 2.080 962 R HA -0.197 4.140 4.340 -0.006 0.000 0.236 962 R C 2.005 178.317 176.300 0.020 0.000 1.137 962 R CA 1.921 58.047 56.100 0.043 0.000 0.943 962 R CB -0.892 29.417 30.300 0.016 0.000 0.846 962 R HN 0.457 nan 8.270 nan 0.000 0.431 963 E N 1.169 121.361 120.200 -0.013 0.000 2.216 963 E HA -0.069 4.278 4.350 -0.006 0.000 0.192 963 E C 1.996 178.584 176.600 -0.021 0.000 0.988 963 E CA 0.500 56.883 56.400 -0.029 0.000 0.834 963 E CB -0.272 29.393 29.700 -0.057 0.000 0.772 963 E HN 0.252 nan 8.360 nan 0.000 0.479 964 L N 0.880 122.097 121.223 -0.009 0.000 2.127 964 L HA -0.178 4.158 4.340 -0.006 0.000 0.211 964 L C 2.415 179.409 176.870 0.207 0.000 1.089 964 L CA 1.122 56.008 54.840 0.076 0.000 0.757 964 L CB -0.309 41.743 42.059 -0.011 0.000 0.899 964 L HN 0.222 nan 8.230 nan 0.000 0.434 965 I N 0.067 120.709 120.570 0.120 0.000 2.202 965 I HA -0.306 3.861 4.170 -0.006 0.000 0.242 965 I C 2.472 178.644 176.117 0.091 0.000 1.091 965 I CA 1.454 62.823 61.300 0.115 0.000 1.368 965 I CB -0.280 37.758 38.000 0.063 0.000 1.058 965 I HN 0.249 nan 8.210 nan 0.000 0.410 966 I N -1.060 119.533 120.570 0.038 0.000 2.142 966 I HA -0.231 3.935 4.170 -0.006 0.000 0.240 966 I C 2.452 178.549 176.117 -0.032 0.000 1.078 966 I CA 1.606 62.907 61.300 0.002 0.000 1.343 966 I CB -0.786 37.204 38.000 -0.017 0.000 1.046 966 I HN 0.173 nan 8.210 nan 0.000 0.405 967 E N 1.192 121.346 120.200 -0.077 0.000 2.065 967 E HA -0.233 4.114 4.350 -0.006 0.000 0.201 967 E C 2.123 178.552 176.600 -0.285 0.000 1.016 967 E CA 2.036 58.305 56.400 -0.218 0.000 0.818 967 E CB -0.413 29.100 29.700 -0.312 0.000 0.749 967 E HN 0.650 nan 8.360 nan 0.000 0.453 968 F N 0.799 120.699 119.950 -0.083 0.000 2.163 968 F HA -0.132 4.392 4.527 -0.005 0.000 0.297 968 F C 2.842 178.585 175.800 -0.094 0.000 1.094 968 F CA 0.893 58.840 58.000 -0.088 0.000 1.290 968 F CB -0.281 38.712 39.000 -0.012 0.000 1.017 968 F HN -0.071 nan 8.300 nan 0.000 0.483 969 S N 0.149 115.926 115.700 0.129 0.000 2.381 969 S HA -0.331 4.136 4.470 -0.006 0.000 0.230 969 S C 2.018 176.618 174.600 0.000 0.000 1.052 969 S CA 1.800 60.031 58.200 0.051 0.000 1.068 969 S CB -0.450 62.772 63.200 0.036 0.000 0.918 969 S HN 0.307 nan 8.310 nan 0.000 0.448 970 K N 0.841 121.215 120.400 -0.044 0.000 1.987 970 K HA -0.148 4.169 4.320 -0.006 0.000 0.216 970 K C 2.260 178.808 176.600 -0.088 0.000 1.051 970 K CA 1.813 58.059 56.287 -0.068 0.000 0.942 970 K CB -0.331 32.099 32.500 -0.117 0.000 0.722 970 K HN 0.314 nan 8.250 nan 0.000 0.444 971 M N 0.352 119.805 119.600 -0.244 0.000 2.108 971 M HA -0.211 4.265 4.480 -0.006 0.000 0.257 971 M C 2.369 178.654 176.300 -0.025 0.000 1.071 971 M CA 1.846 56.926 55.300 -0.366 0.000 1.093 971 M CB -0.529 31.683 32.600 -0.646 0.000 1.345 971 M HN 0.345 nan 8.290 nan 0.000 0.403 972 A N 0.535 123.354 122.820 -0.001 0.000 2.076 972 A HA -0.162 4.155 4.320 -0.006 0.000 0.220 972 A C 2.143 179.734 177.584 0.011 0.000 1.160 972 A CA 1.440 53.485 52.037 0.014 0.000 0.653 972 A CB -0.655 18.349 19.000 0.006 0.000 0.801 972 A HN 0.497 nan 8.150 nan 0.000 0.455 973 R N -1.029 119.485 120.500 0.024 0.000 2.148 973 R HA -0.046 4.290 4.340 -0.006 0.000 0.223 973 R C -0.007 176.324 176.300 0.051 0.000 1.088 973 R CA 1.235 57.351 56.100 0.027 0.000 0.985 973 R CB -0.064 30.251 30.300 0.026 0.000 0.880 973 R HN 0.361 nan 8.270 nan 0.000 0.451 974 D N -0.348 120.120 120.400 0.112 0.000 2.861 974 D HA 0.143 4.780 4.640 -0.006 0.000 0.357 974 D C -1.837 174.575 176.300 0.186 0.000 1.250 974 D CA -2.157 51.916 54.000 0.123 0.000 0.802 974 D CB 0.837 41.710 40.800 0.122 0.000 1.141 974 D HN -0.106 nan 8.370 nan 0.000 0.489 975 P HA -0.210 nan 4.420 nan 0.000 0.216 975 P C 1.247 178.613 177.300 0.110 0.000 1.150 975 P CA 1.142 64.326 63.100 0.140 0.000 0.843 975 P CB 0.393 32.118 31.700 0.042 0.000 0.787 976 Q N -0.626 119.197 119.800 0.039 0.000 2.226 976 Q HA -0.103 4.233 4.340 -0.006 0.000 0.204 976 Q C 2.113 178.077 176.000 -0.060 0.000 0.975 976 Q CA 0.695 56.497 55.803 -0.002 0.000 0.866 976 Q CB -0.417 28.313 28.738 -0.014 0.000 0.915 976 Q HN 0.266 nan 8.270 nan 0.000 0.440 977 R N -0.525 119.894 120.500 -0.135 0.000 2.346 977 R HA -0.008 4.328 4.340 -0.006 0.000 0.225 977 R C -0.058 175.762 176.300 -0.799 0.000 0.987 977 R CA 0.339 56.194 56.100 -0.409 0.000 1.106 977 R CB 0.303 30.308 30.300 -0.492 0.000 1.090 977 R HN 0.308 nan 8.270 nan 0.000 0.502 978 Y N -1.987 118.309 120.300 -0.007 0.000 2.472 978 Y HA 0.260 4.807 4.550 -0.006 0.000 0.283 978 Y C -0.139 175.764 175.900 0.005 0.000 1.038 978 Y CA -0.247 57.849 58.100 -0.005 0.000 1.126 978 Y CB 0.934 39.390 38.460 -0.007 0.000 1.374 978 Y HN -0.166 nan 8.280 nan 0.000 0.576 979 L N 0.514 121.814 121.223 0.129 0.000 2.385 979 L HA 0.592 4.929 4.340 -0.006 0.000 0.273 979 L C -0.831 176.067 176.870 0.045 0.000 0.990 979 L CA -0.882 54.007 54.840 0.082 0.000 0.821 979 L CB 2.748 44.855 42.059 0.081 0.000 1.279 979 L HN -0.370 nan 8.230 nan 0.000 0.412 980 V N 5.256 125.193 119.914 0.038 0.000 2.247 980 V HA 0.322 4.438 4.120 -0.006 0.000 0.262 980 V C -0.037 176.087 176.094 0.050 0.000 1.096 980 V CA 0.049 62.367 62.300 0.029 0.000 0.895 980 V CB 0.401 32.232 31.823 0.014 0.000 1.141 980 V HN 0.465 nan 8.190 nan 0.000 0.478 981 I N 4.827 125.432 120.570 0.058 0.000 2.621 981 I HA 0.308 4.475 4.170 -0.006 0.000 0.276 981 I C 0.233 176.378 176.117 0.047 0.000 1.118 981 I CA -0.788 60.560 61.300 0.080 0.000 1.159 981 I CB 1.125 39.204 38.000 0.132 0.000 1.357 981 I HN 0.548 nan 8.210 nan 0.000 0.513 982 Q N 3.868 123.684 119.800 0.028 0.000 2.308 982 Q HA 0.333 4.670 4.340 -0.006 0.000 0.313 982 Q C 1.172 177.177 176.000 0.008 0.000 1.075 982 Q CA 0.706 56.516 55.803 0.012 0.000 0.995 982 Q CB 0.054 28.794 28.738 0.002 0.000 1.107 982 Q HN 0.905 nan 8.270 nan 0.000 0.380 983 G N 1.527 110.332 108.800 0.008 0.000 2.195 983 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.224 983 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.224 983 G C 0.616 175.528 174.900 0.020 0.000 0.990 983 G CA 0.087 45.191 45.100 0.008 0.000 0.639 983 G HN 0.710 nan 8.290 nan 0.000 0.514 984 D N 0.692 121.110 120.400 0.029 0.000 2.605 984 D HA -0.193 4.444 4.640 -0.006 0.000 0.219 984 D C 1.912 178.234 176.300 0.036 0.000 1.132 984 D CA 1.823 55.848 54.000 0.042 0.000 0.968 984 D CB -0.380 40.442 40.800 0.037 0.000 1.330 984 D HN 0.594 nan 8.370 nan 0.000 0.512 985 E N 0.291 120.504 120.200 0.023 0.000 2.315 985 E HA -0.315 4.031 4.350 -0.006 0.000 0.215 985 E C 1.290 177.903 176.600 0.023 0.000 1.069 985 E CA 1.675 58.086 56.400 0.017 0.000 0.859 985 E CB -0.250 29.454 29.700 0.008 0.000 0.743 985 E HN 0.332 nan 8.360 nan 0.000 0.469 1010 V N -2.389 117.512 119.914 -0.022 0.000 2.540 1010 V HA 0.607 4.723 4.120 -0.006 0.000 0.268 1010 V C -0.855 175.228 176.094 -0.018 0.000 1.799 1010 V CA -0.950 61.339 62.300 -0.018 0.000 0.802 1010 V CB -0.037 31.781 31.823 -0.009 0.000 1.348 1010 V HN 1.593 nan 8.190 nan 0.000 0.417 1011 V N 0.925 120.830 119.914 -0.016 0.000 3.119 1011 V HA 0.642 4.758 4.120 -0.006 0.000 0.311 1011 V C 0.607 176.703 176.094 0.004 0.000 1.259 1011 V CA 0.660 62.953 62.300 -0.011 0.000 1.067 1011 V CB 2.203 34.011 31.823 -0.024 0.000 1.123 1011 V HN 1.255 nan 8.190 nan 0.000 0.463 1012 D N 0.128 120.535 120.400 0.011 0.000 2.255 1012 D HA 0.238 4.875 4.640 -0.006 0.000 0.224 1012 D C 0.674 176.998 176.300 0.039 0.000 0.997 1012 D CA 1.885 55.898 54.000 0.023 0.000 0.906 1012 D CB 1.246 42.061 40.800 0.024 0.000 1.047 1012 D HN 0.761 nan 8.370 nan 0.000 0.458 1013 A N -0.682 122.164 122.820 0.044 0.000 2.412 1013 A HA 0.001 4.317 4.320 -0.006 0.000 0.218 1013 A C -0.373 177.247 177.584 0.060 0.000 2.874 1013 A CA -0.072 52.008 52.037 0.071 0.000 1.545 1013 A CB -0.561 18.481 19.000 0.069 0.000 0.293 1013 A HN 0.243 nan 8.150 nan 0.000 0.533 1014 D N 1.707 122.127 120.400 0.034 0.000 2.467 1014 D HA 0.363 4.999 4.640 -0.006 0.000 0.220 1014 D C -0.070 176.237 176.300 0.011 0.000 1.103 1014 D CA 0.380 54.392 54.000 0.020 0.000 0.886 1014 D CB 0.724 41.527 40.800 0.004 0.000 1.025 1014 D HN 0.553 nan 8.370 nan 0.000 0.514 1015 E N 2.805 123.014 120.200 0.015 0.000 3.315 1015 E HA -0.034 4.312 4.350 -0.006 0.000 0.153 1015 E C 0.438 177.042 176.600 0.006 0.000 0.934 1015 E CA -0.422 55.980 56.400 0.002 0.000 1.426 1015 E CB -0.956 28.738 29.700 -0.010 0.000 1.048 1015 E HN 0.425 nan 8.360 nan 0.000 0.422 1016 Y N 0.000 120.309 120.300 0.015 0.000 2.660 1016 Y HA 0.000 4.547 4.550 -0.006 0.000 0.201 1016 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 1016 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 1016 Y HN 0.000 nan 8.280 nan 0.000 0.758