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 1t65_1_A DATA FIRST_RESID 669 DATA SEQUENCE CQPIFLNVLE AIEPGVVCAG HDNNQPDSFA ALLSSLNELG ERQLVHVVKW DATA SEQUENCE AKALPGFRNL HVDDQMAVIQ YSWMGLMVFA MGWRSFTNVN SRMLYFAPDL DATA SEQUENCE VFNEYRMHKS RMYSQCVRMR HLSQEFGWLQ ITPQEFLCMK ALLLFSIIPV DATA SEQUENCE DGLKNQKFFD ELRMNYIKEL DRIIACKRKN PTSCSRRFYQ LTKLLDSVQP DATA SEQUENCE IARELHQFTF DLLIKSHMVS VDFPEMMAEI ISVQVPKILS GKVKPIYFHT DATA SEQUENCE Q 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 669 C HA 0.000 nan 4.460 nan 0.000 0.325 669 C C 0.000 175.001 174.990 0.018 0.000 1.270 669 C CA 0.000 59.026 59.018 0.014 0.000 1.963 669 C CB 0.000 27.747 27.740 0.012 0.000 2.134 670 Q N 4.198 124.009 119.800 0.019 0.000 2.274 670 Q HA 0.345 4.540 4.340 -0.242 0.000 0.256 670 Q C -2.143 173.876 176.000 0.032 0.000 0.927 670 Q CA -1.530 54.287 55.803 0.023 0.000 0.939 670 Q CB 1.320 30.070 28.738 0.020 0.000 1.201 670 Q HN 0.652 nan 8.270 nan 0.000 0.426 671 P HA 0.096 nan 4.420 nan 0.000 0.237 671 P C 0.704 178.044 177.300 0.065 0.000 1.788 671 P CA -0.241 62.895 63.100 0.060 0.000 1.061 671 P CB 0.121 31.859 31.700 0.062 0.000 1.967 672 I N 0.783 121.392 120.570 0.064 0.000 2.113 672 I HA -0.288 3.736 4.170 -0.242 0.000 0.242 672 I C 2.066 178.230 176.117 0.078 0.000 1.064 672 I CA 1.557 62.892 61.300 0.059 0.000 1.320 672 I CB -1.514 36.519 38.000 0.055 0.000 1.028 672 I HN 0.123 nan 8.210 nan 0.000 0.406 673 F N 1.504 121.434 119.950 -0.034 0.000 2.065 673 F HA -0.236 4.145 4.527 -0.244 0.000 0.298 673 F C 2.495 178.283 175.800 -0.020 0.000 1.112 673 F CA 1.739 59.709 58.000 -0.050 0.000 1.212 673 F CB -0.548 38.399 39.000 -0.088 0.000 0.975 673 F HN -0.083 nan 8.300 nan 0.000 0.476 674 L N 0.085 121.313 121.223 0.008 0.000 2.131 674 L HA -0.250 3.944 4.340 -0.242 0.000 0.210 674 L C 2.220 179.038 176.870 -0.085 0.000 1.092 674 L CA 1.054 55.848 54.840 -0.076 0.000 0.759 674 L CB -0.773 41.323 42.059 0.062 0.000 0.903 674 L HN 0.195 nan 8.230 nan 0.000 0.435 675 N N -0.322 118.354 118.700 -0.039 0.000 2.104 675 N HA -0.163 4.432 4.740 -0.242 0.000 0.190 675 N C 1.836 177.313 175.510 -0.056 0.000 1.024 675 N CA 1.308 54.343 53.050 -0.026 0.000 0.853 675 N CB -0.459 38.025 38.487 -0.005 0.000 1.008 675 N HN 0.105 nan 8.380 nan 0.000 0.424 676 V N 1.662 121.514 119.914 -0.103 0.000 2.295 676 V HA -0.155 3.820 4.120 -0.242 0.000 0.246 676 V C 2.403 178.418 176.094 -0.131 0.000 1.049 676 V CA 1.138 63.369 62.300 -0.115 0.000 1.024 676 V CB -0.537 31.199 31.823 -0.144 0.000 0.648 676 V HN 0.252 nan 8.190 nan 0.000 0.447 677 L N -0.077 121.004 121.223 -0.236 0.000 2.079 677 L HA -0.229 3.966 4.340 -0.242 0.000 0.210 677 L C 2.597 179.460 176.870 -0.013 0.000 1.081 677 L CA 2.163 56.915 54.840 -0.147 0.000 0.752 677 L CB -0.587 41.321 42.059 -0.252 0.000 0.896 677 L HN 0.477 nan 8.230 nan 0.000 0.433 678 E N 0.454 120.640 120.200 -0.023 0.000 2.072 678 E HA -0.200 4.005 4.350 -0.242 0.000 0.191 678 E C 2.230 178.854 176.600 0.039 0.000 0.985 678 E CA 1.060 57.475 56.400 0.024 0.000 0.801 678 E CB 0.030 29.743 29.700 0.021 0.000 0.750 678 E HN 0.421 nan 8.360 nan 0.000 0.452 679 A N 1.443 124.276 122.820 0.021 0.000 1.972 679 A HA -0.125 4.050 4.320 -0.242 0.000 0.219 679 A C 2.176 179.794 177.584 0.056 0.000 1.169 679 A CA 1.439 53.494 52.037 0.030 0.000 0.635 679 A CB -0.741 18.266 19.000 0.012 0.000 0.810 679 A HN 0.558 nan 8.150 nan 0.000 0.446 680 I N -3.030 117.586 120.570 0.077 0.000 3.728 680 I HA 0.216 4.241 4.170 -0.242 0.000 0.307 680 I C 0.541 176.809 176.117 0.252 0.000 1.276 680 I CA -0.072 61.312 61.300 0.140 0.000 1.285 680 I CB -0.200 37.862 38.000 0.103 0.000 1.038 680 I HN 0.075 nan 8.210 nan 0.000 0.445 681 E N 4.002 124.318 120.200 0.194 0.000 2.493 681 E HA 0.150 4.355 4.350 -0.242 0.000 0.255 681 E C -2.076 174.584 176.600 0.099 0.000 0.999 681 E CA -1.415 55.068 56.400 0.139 0.000 0.934 681 E CB 0.123 29.879 29.700 0.094 0.000 0.940 681 E HN 0.261 nan 8.360 nan 0.000 0.473 682 P HA 0.115 nan 4.420 nan 0.000 0.267 682 P C -0.023 177.294 177.300 0.028 0.000 1.200 682 P CA 0.055 63.197 63.100 0.069 0.000 0.772 682 P CB 0.924 32.632 31.700 0.014 0.000 0.855 683 G N 0.766 109.588 108.800 0.038 0.000 2.494 683 G HA2 0.296 4.110 3.960 -0.242 0.000 0.270 683 G HA3 0.296 4.110 3.960 -0.242 0.000 0.270 683 G C -0.502 174.366 174.900 -0.053 0.000 1.423 683 G CA -0.506 44.599 45.100 0.009 0.000 1.055 683 G HN 0.519 nan 8.290 nan 0.000 0.536 684 V N -0.683 119.211 119.914 -0.033 0.000 2.637 684 V HA 0.432 4.407 4.120 -0.242 0.000 0.296 684 V C -0.301 175.737 176.094 -0.093 0.000 1.046 684 V CA -0.147 62.130 62.300 -0.037 0.000 1.066 684 V CB 1.072 32.899 31.823 0.007 0.000 0.968 684 V HN 0.360 nan 8.190 nan 0.000 0.483 685 V N 6.744 126.594 119.914 -0.107 0.000 2.487 685 V HA 0.414 4.388 4.120 -0.242 0.000 0.298 685 V C -0.031 176.037 176.094 -0.044 0.000 1.028 685 V CA -0.641 61.580 62.300 -0.133 0.000 0.860 685 V CB 1.454 33.134 31.823 -0.238 0.000 0.991 685 V HN 1.042 nan 8.190 nan 0.000 0.427 686 C N 2.982 122.271 119.300 -0.019 0.000 2.364 686 C HA 0.675 4.990 4.460 -0.242 0.000 0.356 686 C C 1.654 176.646 174.990 0.003 0.000 1.201 686 C CA 0.112 59.128 59.018 -0.004 0.000 2.227 686 C CB 1.310 29.053 27.740 0.006 0.000 2.387 686 C HN 1.022 nan 8.230 nan 0.000 0.546 687 A N 0.998 123.823 122.820 0.007 0.000 2.095 687 A HA 0.449 4.624 4.320 -0.242 0.000 0.212 687 A C 1.733 179.337 177.584 0.032 0.000 1.162 687 A CA 1.073 53.118 52.037 0.012 0.000 0.753 687 A CB -0.746 18.255 19.000 0.002 0.000 0.840 687 A HN 2.129 nan 8.150 nan 0.000 0.468 688 G N -1.158 107.667 108.800 0.042 0.000 2.136 688 G HA2 -0.288 3.526 3.960 -0.242 0.000 0.242 688 G HA3 -0.288 3.526 3.960 -0.242 0.000 0.242 688 G C 0.095 175.027 174.900 0.054 0.000 0.989 688 G CA 0.505 45.626 45.100 0.035 0.000 0.682 688 G HN 0.983 nan 8.290 nan 0.000 0.522 689 H N 0.839 119.898 119.070 -0.018 0.000 2.707 689 H HA 0.475 4.886 4.556 -0.241 0.000 0.359 689 H C -0.007 175.315 175.328 -0.010 0.000 1.113 689 H CA 0.334 56.374 56.048 -0.014 0.000 1.422 689 H CB 1.052 30.812 29.762 -0.003 0.000 1.443 689 H HN 0.095 nan 8.280 nan 0.000 0.591 690 D N 3.128 123.159 120.400 -0.615 0.000 2.441 690 D HA 0.028 4.522 4.640 -0.242 0.000 0.221 690 D C 0.023 176.077 176.300 -0.410 0.000 1.156 690 D CA -0.167 53.605 54.000 -0.381 0.000 0.896 690 D CB -0.002 40.633 40.800 -0.275 0.000 1.028 690 D HN 0.558 nan 8.370 nan 0.000 0.509 691 N N 3.043 121.661 118.700 -0.138 0.000 2.521 691 N HA -0.037 4.557 4.740 -0.242 0.000 0.188 691 N C 0.585 176.086 175.510 -0.016 0.000 1.146 691 N CA 0.116 53.167 53.050 0.003 0.000 0.893 691 N CB 0.300 38.831 38.487 0.075 0.000 0.975 691 N HN 0.473 nan 8.380 nan 0.000 0.451 692 N N 0.461 119.130 118.700 -0.052 0.000 2.424 692 N HA -0.010 4.584 4.740 -0.242 0.000 0.178 692 N C 0.264 175.755 175.510 -0.032 0.000 1.060 692 N CA 0.425 53.455 53.050 -0.034 0.000 0.901 692 N CB 0.450 38.915 38.487 -0.036 0.000 0.979 692 N HN 0.281 nan 8.380 nan 0.000 0.451 693 Q N 1.244 121.013 119.800 -0.051 0.000 2.230 693 Q HA 0.381 4.575 4.340 -0.242 0.000 0.248 693 Q C -2.201 173.803 176.000 0.006 0.000 0.915 693 Q CA -1.586 54.198 55.803 -0.033 0.000 0.900 693 Q CB 0.849 29.550 28.738 -0.061 0.000 1.229 693 Q HN 0.034 nan 8.270 nan 0.000 0.439 694 P HA 0.010 nan 4.420 nan 0.000 0.269 694 P C -0.837 176.514 177.300 0.085 0.000 1.209 694 P CA -0.064 63.068 63.100 0.053 0.000 0.776 694 P CB 0.516 32.244 31.700 0.047 0.000 0.876 695 D N 0.538 121.016 120.400 0.131 0.000 2.414 695 D HA 0.224 4.718 4.640 -0.242 0.000 0.242 695 D C 0.250 176.615 176.300 0.108 0.000 1.129 695 D CA 0.671 54.750 54.000 0.132 0.000 0.885 695 D CB 0.363 41.254 40.800 0.150 0.000 1.198 695 D HN 0.360 nan 8.370 nan 0.000 0.437 696 S N 0.572 116.324 115.700 0.086 0.000 2.541 696 S HA 0.259 4.583 4.470 -0.242 0.000 0.271 696 S C 0.410 175.073 174.600 0.104 0.000 1.133 696 S CA -0.909 57.350 58.200 0.098 0.000 0.876 696 S CB 1.071 64.324 63.200 0.089 0.000 1.105 696 S HN 0.304 nan 8.310 nan 0.000 0.470 697 F N 2.749 122.701 119.950 0.003 0.000 2.069 697 F HA 0.000 4.381 4.527 -0.243 0.000 0.298 697 F C 2.432 178.248 175.800 0.027 0.000 1.113 697 F CA 2.418 60.424 58.000 0.010 0.000 1.214 697 F CB -0.933 38.075 39.000 0.014 0.000 0.978 697 F HN 0.855 nan 8.300 nan 0.000 0.474 698 A N 0.432 123.230 122.820 -0.036 0.000 1.883 698 A HA -0.105 4.069 4.320 -0.242 0.000 0.217 698 A C 2.426 179.924 177.584 -0.144 0.000 1.186 698 A CA 2.224 54.178 52.037 -0.138 0.000 0.624 698 A CB -1.652 17.363 19.000 0.025 0.000 0.822 698 A HN 0.568 nan 8.150 nan 0.000 0.444 699 A N -0.723 122.073 122.820 -0.040 0.000 1.929 699 A HA 0.065 4.240 4.320 -0.242 0.000 0.216 699 A C 2.053 179.665 177.584 0.046 0.000 1.176 699 A CA 1.390 53.444 52.037 0.029 0.000 0.628 699 A CB -0.405 18.652 19.000 0.094 0.000 0.816 699 A HN 0.389 nan 8.150 nan 0.000 0.444 700 L N -0.474 120.732 121.223 -0.029 0.000 2.056 700 L HA -0.103 4.091 4.340 -0.242 0.000 0.207 700 L C 2.472 179.245 176.870 -0.162 0.000 1.078 700 L CA 1.252 56.028 54.840 -0.108 0.000 0.749 700 L CB -1.191 40.802 42.059 -0.110 0.000 0.901 700 L HN 0.305 nan 8.230 nan 0.000 0.433 701 L N -0.739 120.309 121.223 -0.292 0.000 2.109 701 L HA -0.090 4.104 4.340 -0.242 0.000 0.207 701 L C 2.612 179.294 176.870 -0.312 0.000 1.086 701 L CA 1.126 55.761 54.840 -0.341 0.000 0.760 701 L CB -0.951 40.766 42.059 -0.571 0.000 0.910 701 L HN 0.246 nan 8.230 nan 0.000 0.437 702 S N -0.515 115.029 115.700 -0.260 0.000 2.382 702 S HA -0.128 4.196 4.470 -0.242 0.000 0.228 702 S C 2.177 176.683 174.600 -0.155 0.000 1.027 702 S CA 1.316 59.387 58.200 -0.215 0.000 0.991 702 S CB 0.046 63.168 63.200 -0.129 0.000 0.823 702 S HN 0.385 nan 8.310 nan 0.000 0.469 703 S N 1.492 117.136 115.700 -0.094 0.000 2.387 703 S HA 0.120 4.445 4.470 -0.242 0.000 0.226 703 S C 1.775 176.292 174.600 -0.139 0.000 1.026 703 S CA 0.651 58.819 58.200 -0.053 0.000 0.972 703 S CB -0.311 62.915 63.200 0.045 0.000 0.814 703 S HN 0.352 nan 8.310 nan 0.000 0.477 704 L N 1.702 122.795 121.223 -0.217 0.000 2.046 704 L HA -0.137 4.057 4.340 -0.242 0.000 0.208 704 L C 2.160 178.914 176.870 -0.193 0.000 1.077 704 L CA 0.878 55.552 54.840 -0.277 0.000 0.747 704 L CB -0.587 41.254 42.059 -0.364 0.000 0.896 704 L HN 0.256 nan 8.230 nan 0.000 0.432 705 N N -0.195 118.370 118.700 -0.226 0.000 2.120 705 N HA -0.216 4.379 4.740 -0.242 0.000 0.188 705 N C 1.815 177.242 175.510 -0.138 0.000 1.024 705 N CA 1.170 54.082 53.050 -0.229 0.000 0.852 705 N CB -0.151 38.064 38.487 -0.453 0.000 1.003 705 N HN 0.282 nan 8.380 nan 0.000 0.424 706 E N 0.900 121.029 120.200 -0.118 0.000 2.106 706 E HA -0.075 4.130 4.350 -0.242 0.000 0.192 706 E C 1.833 178.407 176.600 -0.043 0.000 0.984 706 E CA 0.456 56.817 56.400 -0.066 0.000 0.806 706 E CB -0.397 29.275 29.700 -0.046 0.000 0.750 706 E HN 0.212 nan 8.360 nan 0.000 0.458 707 L N -0.080 121.112 121.223 -0.052 0.000 2.083 707 L HA 0.071 4.266 4.340 -0.242 0.000 0.209 707 L C 2.114 178.981 176.870 -0.006 0.000 1.083 707 L CA 2.280 57.104 54.840 -0.027 0.000 0.752 707 L CB -0.967 41.065 42.059 -0.045 0.000 0.899 707 L HN 0.235 nan 8.230 nan 0.000 0.433 708 G N -1.124 107.665 108.800 -0.018 0.000 2.421 708 G HA2 -0.333 3.481 3.960 -0.242 0.000 0.216 708 G HA3 -0.333 3.481 3.960 -0.242 0.000 0.216 708 G C 1.483 176.356 174.900 -0.045 0.000 1.171 708 G CA 0.833 45.934 45.100 0.002 0.000 0.775 708 G HN 0.471 nan 8.290 nan 0.000 0.543 709 E N 0.481 120.647 120.200 -0.057 0.000 2.077 709 E HA -0.077 4.127 4.350 -0.242 0.000 0.193 709 E C 2.639 179.234 176.600 -0.009 0.000 0.989 709 E CA 1.008 57.374 56.400 -0.056 0.000 0.800 709 E CB -0.126 29.549 29.700 -0.042 0.000 0.746 709 E HN 0.430 nan 8.360 nan 0.000 0.452 710 R N -0.234 120.279 120.500 0.022 0.000 2.075 710 R HA -0.058 4.136 4.340 -0.242 0.000 0.232 710 R C 2.566 178.965 176.300 0.165 0.000 1.126 710 R CA 1.500 57.651 56.100 0.085 0.000 0.963 710 R CB -0.210 30.134 30.300 0.073 0.000 0.858 710 R HN 0.318 nan 8.270 nan 0.000 0.435 711 Q N 0.391 120.250 119.800 0.099 0.000 2.167 711 Q HA -0.125 4.070 4.340 -0.242 0.000 0.202 711 Q C 2.091 178.169 176.000 0.130 0.000 0.970 711 Q CA 0.804 56.675 55.803 0.113 0.000 0.855 711 Q CB -0.062 28.719 28.738 0.072 0.000 0.911 711 Q HN 0.175 nan 8.270 nan 0.000 0.438 712 L N 0.285 121.544 121.223 0.060 0.000 2.079 712 L HA -0.166 4.029 4.340 -0.242 0.000 0.210 712 L C 2.097 178.994 176.870 0.045 0.000 1.081 712 L CA 1.303 56.153 54.840 0.017 0.000 0.752 712 L CB -0.346 41.652 42.059 -0.103 0.000 0.896 712 L HN -0.028 nan 8.230 nan 0.000 0.433 713 V N -0.899 119.045 119.914 0.048 0.000 2.343 713 V HA -0.323 3.652 4.120 -0.242 0.000 0.247 713 V C 2.361 178.439 176.094 -0.027 0.000 1.051 713 V CA 2.070 64.364 62.300 -0.010 0.000 1.036 713 V CB -0.883 30.904 31.823 -0.061 0.000 0.654 713 V HN 0.546 nan 8.190 nan 0.000 0.451 714 H N -0.904 118.188 119.070 0.036 0.000 2.428 714 H HA -0.049 4.362 4.556 -0.242 0.000 0.296 714 H C 2.151 177.538 175.328 0.099 0.000 1.062 714 H CA 1.477 57.558 56.048 0.055 0.000 1.350 714 H CB -0.281 29.500 29.762 0.031 0.000 1.403 714 H HN 0.213 nan 8.280 nan 0.000 0.533 715 V N -0.076 119.961 119.914 0.205 0.000 2.427 715 V HA -0.207 3.768 4.120 -0.242 0.000 0.248 715 V C 2.253 178.496 176.094 0.249 0.000 1.051 715 V CA 1.342 63.780 62.300 0.230 0.000 1.048 715 V CB -0.402 31.527 31.823 0.177 0.000 0.666 715 V HN 0.271 nan 8.190 nan 0.000 0.456 716 V N -0.185 119.805 119.914 0.127 0.000 2.358 716 V HA -0.248 3.727 4.120 -0.242 0.000 0.246 716 V C 2.392 178.497 176.094 0.019 0.000 1.047 716 V CA 1.946 64.280 62.300 0.056 0.000 1.035 716 V CB -0.680 31.163 31.823 0.034 0.000 0.658 716 V HN 0.541 nan 8.190 nan 0.000 0.452 717 K N -1.121 119.306 120.400 0.045 0.000 2.097 717 K HA -0.234 3.941 4.320 -0.242 0.000 0.205 717 K C 1.947 178.578 176.600 0.051 0.000 1.050 717 K CA 1.904 58.207 56.287 0.027 0.000 0.938 717 K CB -0.298 32.209 32.500 0.012 0.000 0.718 717 K HN 0.645 nan 8.250 nan 0.000 0.442 718 W N 1.750 123.004 121.300 -0.076 0.000 2.378 718 W HA -0.166 4.349 4.660 -0.242 0.000 0.313 718 W C 2.204 178.612 176.519 -0.186 0.000 1.197 718 W CA 1.932 59.225 57.345 -0.087 0.000 1.304 718 W CB -0.505 28.925 29.460 -0.050 0.000 1.148 718 W HN 0.036 nan 8.180 nan 0.000 0.494 719 A N 0.925 123.499 122.820 -0.411 0.000 1.908 719 A HA -0.250 3.924 4.320 -0.242 0.000 0.218 719 A C 1.963 178.849 177.584 -1.163 0.000 1.181 719 A CA 2.154 53.563 52.037 -1.048 0.000 0.627 719 A CB -0.864 17.637 19.000 -0.831 0.000 0.818 719 A HN 0.421 nan 8.150 nan 0.000 0.445 720 K N -0.585 119.437 120.400 -0.629 0.000 2.360 720 K HA 0.005 4.180 4.320 -0.242 0.000 0.201 720 K C 1.574 178.089 176.600 -0.141 0.000 1.046 720 K CA 0.856 56.986 56.287 -0.262 0.000 0.945 720 K CB -0.182 32.291 32.500 -0.045 0.000 0.750 720 K HN 0.465 nan 8.250 nan 0.000 0.464 721 A N 0.691 123.370 122.820 -0.235 0.000 2.348 721 A HA 0.191 4.365 4.320 -0.242 0.000 0.224 721 A C 0.556 178.033 177.584 -0.179 0.000 1.227 721 A CA -0.274 51.676 52.037 -0.145 0.000 0.885 721 A CB 0.124 19.062 19.000 -0.104 0.000 0.933 721 A HN 0.072 nan 8.150 nan 0.000 0.506 722 L N 1.096 122.147 121.223 -0.287 0.000 2.426 722 L HA 0.223 4.418 4.340 -0.242 0.000 0.271 722 L C -2.236 174.684 176.870 0.084 0.000 1.169 722 L CA -1.868 52.866 54.840 -0.176 0.000 0.836 722 L CB 0.612 42.502 42.059 -0.282 0.000 1.112 722 L HN 0.044 nan 8.230 nan 0.000 0.465 723 P HA 0.014 nan 4.420 nan 0.000 0.261 723 P C 0.678 178.129 177.300 0.251 0.000 1.183 723 P CA 0.811 64.016 63.100 0.176 0.000 0.761 723 P CB 0.668 32.486 31.700 0.197 0.000 0.785 724 G N 2.830 111.720 108.800 0.149 0.000 2.212 724 G HA2 -0.388 3.426 3.960 -0.242 0.000 0.266 724 G HA3 -0.388 3.426 3.960 -0.242 0.000 0.266 724 G C 0.894 175.867 174.900 0.122 0.000 0.978 724 G CA 0.221 45.383 45.100 0.103 0.000 0.632 724 G HN 0.492 nan 8.290 nan 0.000 0.537 725 F N 1.598 121.580 119.950 0.053 0.000 2.161 725 F HA -0.006 4.375 4.527 -0.243 0.000 0.300 725 F C 2.605 178.427 175.800 0.036 0.000 1.089 725 F CA 2.203 60.239 58.000 0.060 0.000 1.282 725 F CB -0.092 38.930 39.000 0.037 0.000 1.010 725 F HN 0.250 nan 8.300 nan 0.000 0.485 726 R N -0.022 120.518 120.500 0.067 0.000 2.316 726 R HA -0.075 4.119 4.340 -0.242 0.000 0.202 726 R C 1.505 177.742 176.300 -0.105 0.000 1.029 726 R CA 0.680 56.764 56.100 -0.026 0.000 1.018 726 R CB -0.485 29.829 30.300 0.023 0.000 0.888 726 R HN 0.335 nan 8.270 nan 0.000 0.471 727 N N 0.664 119.282 118.700 -0.137 0.000 2.459 727 N HA -0.030 4.565 4.740 -0.242 0.000 0.181 727 N C 0.487 175.895 175.510 -0.171 0.000 1.046 727 N CA 0.652 53.563 53.050 -0.230 0.000 0.904 727 N CB 0.176 38.498 38.487 -0.276 0.000 0.964 727 N HN 0.177 nan 8.380 nan 0.000 0.444 728 L N 0.877 122.025 121.223 -0.124 0.000 2.418 728 L HA 0.104 4.298 4.340 -0.242 0.000 0.265 728 L C 1.095 178.006 176.870 0.067 0.000 1.143 728 L CA -0.500 54.343 54.840 0.007 0.000 0.809 728 L CB 0.522 42.481 42.059 -0.166 0.000 1.124 728 L HN 0.205 nan 8.230 nan 0.000 0.456 729 H N 1.208 120.335 119.070 0.095 0.000 2.790 729 H HA -0.036 4.374 4.556 -0.242 0.000 0.358 729 H C 0.844 176.173 175.328 0.002 0.000 1.103 729 H CA 0.331 56.418 56.048 0.064 0.000 1.426 729 H CB 1.693 31.487 29.762 0.053 0.000 1.424 729 H HN 0.487 nan 8.280 nan 0.000 0.599 730 V N 4.750 124.624 119.914 -0.068 0.000 2.317 730 V HA -0.286 3.689 4.120 -0.242 0.000 0.251 730 V C 1.496 177.693 176.094 0.172 0.000 1.065 730 V CA 2.644 64.967 62.300 0.037 0.000 1.049 730 V CB -0.217 31.584 31.823 -0.038 0.000 0.651 730 V HN 0.780 nan 8.190 nan 0.000 0.450 731 D N -0.303 120.319 120.400 0.370 0.000 2.178 731 D HA -0.121 4.374 4.640 -0.242 0.000 0.202 731 D C 1.804 178.164 176.300 0.101 0.000 0.974 731 D CA 1.505 55.610 54.000 0.174 0.000 0.841 731 D CB -0.287 40.565 40.800 0.087 0.000 0.953 731 D HN 0.559 nan 8.370 nan 0.000 0.478 732 D N 0.561 121.035 120.400 0.123 0.000 2.234 732 D HA -0.061 4.434 4.640 -0.242 0.000 0.205 732 D C 2.051 178.407 176.300 0.093 0.000 0.962 732 D CA 0.407 54.461 54.000 0.090 0.000 0.855 732 D CB -0.116 40.748 40.800 0.107 0.000 0.951 732 D HN 0.302 nan 8.370 nan 0.000 0.500 733 Q N 0.044 119.869 119.800 0.041 0.000 2.084 733 Q HA -0.107 4.088 4.340 -0.242 0.000 0.202 733 Q C 2.191 178.318 176.000 0.213 0.000 0.978 733 Q CA 0.991 56.807 55.803 0.021 0.000 0.844 733 Q CB -0.082 28.623 28.738 -0.056 0.000 0.898 733 Q HN 0.276 nan 8.270 nan 0.000 0.426 734 M N -0.047 119.630 119.600 0.127 0.000 2.132 734 M HA -0.135 4.200 4.480 -0.242 0.000 0.263 734 M C 2.079 178.385 176.300 0.010 0.000 1.065 734 M CA 1.565 56.915 55.300 0.084 0.000 1.122 734 M CB -0.082 32.544 32.600 0.044 0.000 1.365 734 M HN 0.223 nan 8.290 nan 0.000 0.411 735 A N 0.123 122.926 122.820 -0.028 0.000 1.877 735 A HA -0.159 4.016 4.320 -0.242 0.000 0.216 735 A C 2.078 179.572 177.584 -0.149 0.000 1.186 735 A CA 2.221 54.140 52.037 -0.197 0.000 0.620 735 A CB -1.539 17.434 19.000 -0.045 0.000 0.822 735 A HN 0.591 nan 8.150 nan 0.000 0.443 736 V N -1.656 118.332 119.914 0.122 0.000 2.490 736 V HA -0.220 3.755 4.120 -0.242 0.000 0.250 736 V C 2.209 178.426 176.094 0.205 0.000 1.061 736 V CA 2.014 64.461 62.300 0.245 0.000 1.064 736 V CB -0.933 31.124 31.823 0.389 0.000 0.670 736 V HN 0.497 nan 8.190 nan 0.000 0.461 737 I N 0.100 120.782 120.570 0.187 0.000 2.233 737 I HA -0.212 3.813 4.170 -0.242 0.000 0.243 737 I C 2.969 179.232 176.117 0.243 0.000 1.093 737 I CA 1.845 63.267 61.300 0.203 0.000 1.380 737 I CB -0.449 37.657 38.000 0.176 0.000 1.067 737 I HN 0.317 nan 8.210 nan 0.000 0.413 738 Q N -0.307 119.545 119.800 0.086 0.000 2.226 738 Q HA -0.199 3.996 4.340 -0.242 0.000 0.204 738 Q C 1.846 178.008 176.000 0.271 0.000 0.975 738 Q CA 1.512 57.377 55.803 0.103 0.000 0.866 738 Q CB 0.016 28.634 28.738 -0.199 0.000 0.915 738 Q HN 0.527 nan 8.270 nan 0.000 0.440 739 Y N -1.360 119.089 120.300 0.248 0.000 2.436 739 Y HA 0.113 4.518 4.550 -0.243 0.000 0.288 739 Y C 2.064 177.988 175.900 0.041 0.000 1.112 739 Y CA 0.227 58.394 58.100 0.113 0.000 1.220 739 Y CB 0.305 38.791 38.460 0.044 0.000 1.073 739 Y HN -0.091 nan 8.280 nan 0.000 0.552 740 S N 0.359 116.198 115.700 0.232 0.000 2.540 740 S HA -0.036 4.289 4.470 -0.242 0.000 0.218 740 S C 1.585 176.221 174.600 0.060 0.000 0.977 740 S CA -0.170 58.087 58.200 0.096 0.000 0.918 740 S CB -0.393 62.862 63.200 0.092 0.000 0.806 740 S HN 0.655 nan 8.310 nan 0.000 0.496 741 W N 1.182 122.564 121.300 0.136 0.000 2.321 741 W HA -0.197 4.319 4.660 -0.240 0.000 0.306 741 W C 1.563 178.147 176.519 0.110 0.000 1.217 741 W CA 1.048 58.460 57.345 0.112 0.000 1.257 741 W CB -1.124 28.402 29.460 0.110 0.000 1.145 741 W HN 0.344 nan 8.180 nan 0.000 0.509 742 M N 2.719 121.847 119.600 -0.787 0.000 2.067 742 M HA 0.043 4.378 4.480 -0.242 0.000 0.260 742 M C 2.465 178.617 176.300 -0.246 0.000 1.069 742 M CA 2.975 57.865 55.300 -0.682 0.000 1.117 742 M CB -1.305 30.677 32.600 -1.030 0.000 1.334 742 M HN 0.017 nan 8.290 nan 0.000 0.407 743 G N -0.117 108.559 108.800 -0.207 0.000 2.418 743 G HA2 -0.172 3.642 3.960 -0.242 0.000 0.217 743 G HA3 -0.172 3.642 3.960 -0.242 0.000 0.217 743 G C 1.541 176.450 174.900 0.014 0.000 1.158 743 G CA 1.130 46.177 45.100 -0.088 0.000 0.771 743 G HN 0.496 nan 8.290 nan 0.000 0.545 744 L N -0.225 121.010 121.223 0.020 0.000 2.012 744 L HA -0.094 4.100 4.340 -0.242 0.000 0.210 744 L C 3.127 180.062 176.870 0.108 0.000 1.073 744 L CA 1.331 56.202 54.840 0.050 0.000 0.748 744 L CB -0.300 41.780 42.059 0.035 0.000 0.891 744 L HN 0.242 nan 8.230 nan 0.000 0.431 745 M N -1.435 118.240 119.600 0.125 0.000 2.175 745 M HA -0.156 4.179 4.480 -0.242 0.000 0.264 745 M C 2.248 178.641 176.300 0.155 0.000 1.063 745 M CA 1.119 56.507 55.300 0.147 0.000 1.119 745 M CB -0.258 32.470 32.600 0.214 0.000 1.377 745 M HN 0.077 nan 8.290 nan 0.000 0.415 746 V N -0.171 119.829 119.914 0.142 0.000 2.358 746 V HA -0.243 3.732 4.120 -0.242 0.000 0.246 746 V C 2.124 178.352 176.094 0.225 0.000 1.047 746 V CA 1.685 64.068 62.300 0.139 0.000 1.035 746 V CB -0.688 31.185 31.823 0.083 0.000 0.658 746 V HN 0.333 nan 8.190 nan 0.000 0.452 747 F N 1.472 121.497 119.950 0.124 0.000 2.102 747 F HA -0.155 4.225 4.527 -0.245 0.000 0.298 747 F C 2.298 178.310 175.800 0.353 0.000 1.105 747 F CA 1.444 59.599 58.000 0.258 0.000 1.239 747 F CB -0.602 38.519 39.000 0.201 0.000 0.991 747 F HN 0.084 nan 8.300 nan 0.000 0.474 748 A N 0.234 123.258 122.820 0.339 0.000 1.933 748 A HA -0.199 3.975 4.320 -0.242 0.000 0.218 748 A C 2.328 179.964 177.584 0.088 0.000 1.175 748 A CA 1.669 53.861 52.037 0.260 0.000 0.628 748 A CB -0.838 18.271 19.000 0.182 0.000 0.814 748 A HN 0.485 nan 8.150 nan 0.000 0.444 749 M N 0.177 119.819 119.600 0.069 0.000 2.175 749 M HA -0.102 4.232 4.480 -0.242 0.000 0.264 749 M C 2.038 178.288 176.300 -0.083 0.000 1.063 749 M CA 1.930 57.216 55.300 -0.023 0.000 1.119 749 M CB -1.270 31.299 32.600 -0.051 0.000 1.377 749 M HN 0.388 nan 8.290 nan 0.000 0.415 750 G N -0.329 108.470 108.800 -0.001 0.000 2.422 750 G HA2 -0.283 3.531 3.960 -0.242 0.000 0.218 750 G HA3 -0.283 3.531 3.960 -0.242 0.000 0.218 750 G C 1.458 176.311 174.900 -0.080 0.000 1.146 750 G CA 0.606 45.743 45.100 0.061 0.000 0.769 750 G HN 0.712 nan 8.290 nan 0.000 0.547 751 W N 1.537 122.439 121.300 -0.663 0.000 2.381 751 W HA -0.020 4.492 4.660 -0.247 0.000 0.301 751 W C 2.518 178.630 176.519 -0.679 0.000 1.205 751 W CA 0.950 57.571 57.345 -1.207 0.000 1.285 751 W CB -0.064 28.264 29.460 -1.887 0.000 1.133 751 W HN 0.161 nan 8.180 nan 0.000 0.521 752 R N 0.290 120.527 120.500 -0.437 0.000 2.081 752 R HA -0.137 4.058 4.340 -0.242 0.000 0.235 752 R C 2.447 178.424 176.300 -0.538 0.000 1.131 752 R CA 1.967 57.777 56.100 -0.483 0.000 0.960 752 R CB -0.701 29.460 30.300 -0.231 0.000 0.856 752 R HN 0.057 nan 8.270 nan 0.000 0.436 753 S N 0.761 116.260 115.700 -0.335 0.000 2.368 753 S HA -0.157 4.167 4.470 -0.242 0.000 0.225 753 S C 1.499 175.922 174.600 -0.295 0.000 1.030 753 S CA 1.254 59.306 58.200 -0.248 0.000 0.999 753 S CB -0.329 62.777 63.200 -0.156 0.000 0.844 753 S HN 0.294 nan 8.310 nan 0.000 0.459 754 F N 3.080 122.738 119.950 -0.486 0.000 2.075 754 F HA -0.163 4.222 4.527 -0.236 0.000 0.297 754 F C 2.730 178.165 175.800 -0.610 0.000 1.113 754 F CA 2.008 59.700 58.000 -0.514 0.000 1.218 754 F CB -1.304 37.361 39.000 -0.558 0.000 0.984 754 F HN 0.301 nan 8.300 nan 0.000 0.472 755 T N -1.321 112.555 114.554 -1.129 0.000 2.821 755 T HA -0.139 4.066 4.350 -0.242 0.000 0.267 755 T C 1.701 175.932 174.700 -0.781 0.000 1.046 755 T CA 1.529 62.950 62.100 -1.132 0.000 1.139 755 T CB -0.558 67.645 68.868 -1.108 0.000 0.871 755 T HN 0.292 nan 8.240 nan 0.000 0.454 756 N N 1.407 119.680 118.700 -0.711 0.000 2.336 756 N HA 0.070 4.664 4.740 -0.242 0.000 0.177 756 N C 1.546 176.805 175.510 -0.417 0.000 1.018 756 N CA 1.438 54.124 53.050 -0.606 0.000 0.878 756 N CB 0.361 38.284 38.487 -0.940 0.000 0.997 756 N HN 0.597 nan 8.380 nan 0.000 0.433 757 V N -2.426 117.271 119.914 -0.362 0.000 3.111 757 V HA 0.353 4.328 4.120 -0.242 0.000 0.343 757 V C 0.232 176.208 176.094 -0.197 0.000 1.417 757 V CA -0.515 61.661 62.300 -0.206 0.000 1.142 757 V CB -0.572 31.205 31.823 -0.076 0.000 1.114 757 V HN 0.102 nan 8.190 nan 0.000 0.520 758 N N 1.950 120.470 118.700 -0.300 0.000 2.716 758 N HA -0.284 4.311 4.740 -0.242 0.000 0.250 758 N C 0.573 176.026 175.510 -0.095 0.000 1.033 758 N CA 1.058 53.970 53.050 -0.230 0.000 0.727 758 N CB -1.434 36.947 38.487 -0.177 0.000 0.950 758 N HN 1.019 nan 8.380 nan 0.000 0.541 759 S N -2.714 112.928 115.700 -0.096 0.000 3.380 759 S HA -0.326 3.998 4.470 -0.242 0.000 0.300 759 S C 1.172 175.741 174.600 -0.052 0.000 1.255 759 S CA 1.155 59.311 58.200 -0.074 0.000 0.963 759 S CB -1.142 62.002 63.200 -0.093 0.000 1.106 759 S HN 0.788 nan 8.310 nan 0.000 0.629 760 R N -0.046 120.429 120.500 -0.041 0.000 2.148 760 R HA 0.169 4.364 4.340 -0.242 0.000 0.227 760 R C 0.660 176.970 176.300 0.016 0.000 1.103 760 R CA 1.171 57.267 56.100 -0.007 0.000 0.983 760 R CB 0.055 30.351 30.300 -0.008 0.000 0.874 760 R HN 0.568 nan 8.270 nan 0.000 0.451 761 M N -0.492 119.114 119.600 0.011 0.000 2.683 761 M HA 0.296 4.631 4.480 -0.242 0.000 0.274 761 M C -1.356 174.937 176.300 -0.011 0.000 1.272 761 M CA -0.885 54.439 55.300 0.040 0.000 0.833 761 M CB 2.521 35.169 32.600 0.081 0.000 1.708 761 M HN -0.178 nan 8.290 nan 0.000 0.463 762 L N 1.566 122.767 121.223 -0.036 0.000 2.261 762 L HA 0.272 4.467 4.340 -0.242 0.000 0.289 762 L C -1.118 175.576 176.870 -0.292 0.000 1.059 762 L CA -0.311 54.358 54.840 -0.285 0.000 0.816 762 L CB 0.240 41.980 42.059 -0.533 0.000 1.191 762 L HN 0.570 nan 8.230 nan 0.000 0.431 763 Y N 3.860 123.937 120.300 -0.373 0.000 2.724 763 Y HA 0.150 4.554 4.550 -0.243 0.000 0.332 763 Y C 0.767 176.512 175.900 -0.260 0.000 1.276 763 Y CA -0.240 57.719 58.100 -0.236 0.000 1.597 763 Y CB -0.088 38.258 38.460 -0.190 0.000 1.584 763 Y HN 0.481 nan 8.280 nan 0.000 0.478 764 F N 2.011 121.884 119.950 -0.129 0.000 2.134 764 F HA 0.032 4.416 4.527 -0.240 0.000 0.299 764 F C 1.452 177.178 175.800 -0.123 0.000 1.097 764 F CA 1.215 59.128 58.000 -0.146 0.000 1.264 764 F CB -0.270 38.572 39.000 -0.263 0.000 1.001 764 F HN 0.392 nan 8.300 nan 0.000 0.479 765 A N -2.063 120.700 122.820 -0.095 0.000 2.601 765 A HA 0.498 4.673 4.320 -0.242 0.000 0.291 765 A C -2.134 175.147 177.584 -0.506 0.000 1.075 765 A CA -1.010 50.930 52.037 -0.162 0.000 0.671 765 A CB 0.191 19.162 19.000 -0.048 0.000 1.277 765 A HN -0.161 nan 8.150 nan 0.000 0.417 766 P HA -0.138 nan 4.420 nan 0.000 0.216 766 P C 0.369 177.536 177.300 -0.222 0.000 1.150 766 P CA 1.974 64.899 63.100 -0.291 0.000 0.843 766 P CB 0.087 31.778 31.700 -0.014 0.000 0.787 767 D N -1.748 118.580 120.400 -0.121 0.000 2.388 767 D HA 0.117 4.612 4.640 -0.242 0.000 0.221 767 D C 0.026 176.331 176.300 0.009 0.000 1.133 767 D CA -0.145 53.837 54.000 -0.031 0.000 0.831 767 D CB -0.323 40.488 40.800 0.018 0.000 0.962 767 D HN 0.088 nan 8.370 nan 0.000 0.502 768 L N 0.744 121.934 121.223 -0.055 0.000 2.440 768 L HA 0.286 4.481 4.340 -0.242 0.000 0.261 768 L C -1.731 175.203 176.870 0.107 0.000 1.382 768 L CA -0.583 54.278 54.840 0.036 0.000 0.871 768 L CB 1.524 43.588 42.059 0.008 0.000 1.052 768 L HN -0.190 nan 8.230 nan 0.000 0.509 769 V N 3.337 123.317 119.914 0.111 0.000 2.398 769 V HA 0.474 4.449 4.120 -0.242 0.000 0.286 769 V C -0.362 175.961 176.094 0.382 0.000 1.026 769 V CA -0.389 61.992 62.300 0.135 0.000 0.868 769 V CB 1.462 33.278 31.823 -0.013 0.000 0.982 769 V HN 0.309 nan 8.190 nan 0.000 0.443 770 F N 5.092 125.110 119.950 0.113 0.000 2.405 770 F HA 0.457 4.837 4.527 -0.244 0.000 0.355 770 F C 0.660 176.523 175.800 0.105 0.000 1.121 770 F CA -1.260 56.828 58.000 0.146 0.000 1.112 770 F CB 1.064 40.229 39.000 0.275 0.000 1.126 770 F HN 0.682 nan 8.300 nan 0.000 0.481 771 N N 1.664 120.486 118.700 0.204 0.000 2.448 771 N HA 0.176 4.771 4.740 -0.242 0.000 0.274 771 N C 0.707 176.335 175.510 0.196 0.000 1.239 771 N CA -0.559 52.592 53.050 0.167 0.000 0.982 771 N CB 0.400 38.963 38.487 0.126 0.000 1.199 771 N HN 0.424 nan 8.380 nan 0.000 0.576 772 E N -1.017 119.304 120.200 0.202 0.000 2.118 772 E HA -0.233 3.971 4.350 -0.242 0.000 0.195 772 E C 1.237 177.983 176.600 0.242 0.000 0.992 772 E CA 1.141 57.697 56.400 0.260 0.000 0.804 772 E CB -0.408 29.435 29.700 0.239 0.000 0.741 772 E HN 0.641 nan 8.360 nan 0.000 0.458 773 Y N 1.854 122.193 120.300 0.066 0.000 2.165 773 Y HA -0.196 4.208 4.550 -0.243 0.000 0.286 773 Y C 2.292 178.207 175.900 0.024 0.000 1.155 773 Y CA 1.714 59.830 58.100 0.026 0.000 1.164 773 Y CB -0.062 38.389 38.460 -0.015 0.000 0.978 773 Y HN -0.128 nan 8.280 nan 0.000 0.513 774 R N -0.693 119.759 120.500 -0.079 0.000 2.115 774 R HA -0.134 4.061 4.340 -0.242 0.000 0.230 774 R C 2.322 178.450 176.300 -0.287 0.000 1.111 774 R CA 1.636 57.484 56.100 -0.420 0.000 0.976 774 R CB -0.294 29.512 30.300 -0.824 0.000 0.870 774 R HN 0.428 nan 8.270 nan 0.000 0.445 775 M N -1.053 118.597 119.600 0.084 0.000 2.117 775 M HA -0.206 4.128 4.480 -0.242 0.000 0.262 775 M C 2.170 178.653 176.300 0.304 0.000 1.065 775 M CA 1.737 57.244 55.300 0.346 0.000 1.114 775 M CB -0.400 32.465 32.600 0.442 0.000 1.361 775 M HN 0.244 nan 8.290 nan 0.000 0.408 776 H N 0.247 119.378 119.070 0.101 0.000 2.357 776 H HA -0.127 4.283 4.556 -0.243 0.000 0.301 776 H C 1.984 177.257 175.328 -0.091 0.000 1.082 776 H CA 1.761 57.783 56.048 -0.044 0.000 1.342 776 H CB 0.172 29.810 29.762 -0.207 0.000 1.389 776 H HN 0.007 nan 8.280 nan 0.000 0.511 777 K N 0.359 120.682 120.400 -0.129 0.000 2.209 777 K HA -0.083 4.092 4.320 -0.242 0.000 0.204 777 K C 2.217 178.852 176.600 0.058 0.000 1.048 777 K CA 1.196 57.400 56.287 -0.137 0.000 0.940 777 K CB -0.255 32.072 32.500 -0.288 0.000 0.729 777 K HN 0.422 nan 8.250 nan 0.000 0.451 778 S N -0.086 115.670 115.700 0.094 0.000 2.515 778 S HA -0.036 4.289 4.470 -0.242 0.000 0.231 778 S C 0.546 175.383 174.600 0.394 0.000 0.987 778 S CA 0.428 58.799 58.200 0.285 0.000 0.936 778 S CB -0.337 63.047 63.200 0.306 0.000 0.766 778 S HN 0.386 nan 8.310 nan 0.000 0.528 779 R N -0.150 120.449 120.500 0.164 0.000 3.989 779 R HA -0.168 4.027 4.340 -0.242 0.000 0.377 779 R C 0.190 176.534 176.300 0.074 0.000 1.158 779 R CA 1.476 57.640 56.100 0.107 0.000 1.035 779 R CB -2.521 27.861 30.300 0.137 0.000 1.557 779 R HN 0.815 nan 8.270 nan 0.000 0.551 780 M N -3.241 116.314 119.600 -0.074 0.000 3.189 780 M HA 0.236 4.571 4.480 -0.242 0.000 0.365 780 M C 0.614 176.874 176.300 -0.066 0.000 1.447 780 M CA -0.542 54.569 55.300 -0.314 0.000 0.739 780 M CB 0.360 32.428 32.600 -0.887 0.000 1.411 780 M HN 0.082 nan 8.290 nan 0.000 0.494 781 Y N 2.218 122.483 120.300 -0.059 0.000 2.128 781 Y HA -0.284 4.121 4.550 -0.241 0.000 0.284 781 Y C 2.627 178.537 175.900 0.017 0.000 1.154 781 Y CA 2.901 61.008 58.100 0.011 0.000 1.149 781 Y CB 0.074 38.552 38.460 0.030 0.000 0.976 781 Y HN 0.699 nan 8.280 nan 0.000 0.505 782 S N -0.153 115.523 115.700 -0.040 0.000 2.370 782 S HA -0.307 4.017 4.470 -0.242 0.000 0.226 782 S C 1.702 176.212 174.600 -0.150 0.000 1.033 782 S CA 1.606 59.738 58.200 -0.114 0.000 1.011 782 S CB -0.719 62.492 63.200 0.018 0.000 0.852 782 S HN 0.612 nan 8.310 nan 0.000 0.457 783 Q N 0.562 120.291 119.800 -0.118 0.000 2.119 783 Q HA 0.071 4.265 4.340 -0.242 0.000 0.201 783 Q C 2.492 178.429 176.000 -0.104 0.000 0.972 783 Q CA 1.610 57.351 55.803 -0.104 0.000 0.847 783 Q CB -1.011 27.651 28.738 -0.127 0.000 0.903 783 Q HN 0.675 nan 8.270 nan 0.000 0.433 784 C N -0.629 118.599 119.300 -0.119 0.000 2.425 784 C HA -0.061 4.254 4.460 -0.242 0.000 0.277 784 C C 2.554 177.464 174.990 -0.134 0.000 1.280 784 C CA 0.456 59.430 59.018 -0.073 0.000 1.744 784 C CB -0.691 27.061 27.740 0.021 0.000 1.989 784 C HN 0.344 nan 8.230 nan 0.000 0.491 785 V N 0.750 120.504 119.914 -0.268 0.000 2.427 785 V HA -0.177 3.797 4.120 -0.242 0.000 0.248 785 V C 2.523 178.567 176.094 -0.084 0.000 1.051 785 V CA 1.682 63.850 62.300 -0.220 0.000 1.048 785 V CB -0.647 30.971 31.823 -0.341 0.000 0.666 785 V HN 0.512 nan 8.190 nan 0.000 0.456 786 R N -0.593 119.857 120.500 -0.084 0.000 2.115 786 R HA -0.027 4.168 4.340 -0.242 0.000 0.230 786 R C 2.249 178.550 176.300 0.002 0.000 1.111 786 R CA 1.313 57.391 56.100 -0.036 0.000 0.976 786 R CB -0.286 29.982 30.300 -0.054 0.000 0.870 786 R HN 0.450 nan 8.270 nan 0.000 0.445 787 M N -0.367 119.216 119.600 -0.027 0.000 2.319 787 M HA -0.079 4.256 4.480 -0.242 0.000 0.265 787 M C 2.329 178.602 176.300 -0.044 0.000 1.068 787 M CA 1.217 56.500 55.300 -0.028 0.000 1.118 787 M CB -0.121 32.450 32.600 -0.049 0.000 1.395 787 M HN 0.054 nan 8.290 nan 0.000 0.435 788 R N -0.503 119.969 120.500 -0.047 0.000 2.115 788 R HA -0.153 4.042 4.340 -0.242 0.000 0.226 788 R C 2.341 178.592 176.300 -0.083 0.000 1.100 788 R CA 1.085 57.146 56.100 -0.065 0.000 0.980 788 R CB -0.258 30.016 30.300 -0.043 0.000 0.875 788 R HN 0.423 nan 8.270 nan 0.000 0.445 789 H N 0.524 119.526 119.070 -0.113 0.000 2.357 789 H HA -0.136 4.261 4.556 -0.266 0.000 0.301 789 H C 1.950 177.150 175.328 -0.213 0.000 1.082 789 H CA 1.634 57.607 56.048 -0.124 0.000 1.342 789 H CB 0.113 29.862 29.762 -0.021 0.000 1.389 789 H HN 0.232 nan 8.280 nan 0.000 0.511 790 L N 0.482 121.690 121.223 -0.026 0.000 2.046 790 L HA -0.150 4.044 4.340 -0.242 0.000 0.208 790 L C 2.806 179.511 176.870 -0.275 0.000 1.077 790 L CA 2.125 56.887 54.840 -0.130 0.000 0.747 790 L CB -1.082 40.957 42.059 -0.033 0.000 0.896 790 L HN 0.163 nan 8.230 nan 0.000 0.432 791 S N -1.160 114.451 115.700 -0.147 0.000 2.368 791 S HA -0.256 4.069 4.470 -0.242 0.000 0.225 791 S C 1.967 176.400 174.600 -0.279 0.000 1.030 791 S CA 1.614 59.788 58.200 -0.042 0.000 0.999 791 S CB -0.283 62.881 63.200 -0.061 0.000 0.844 791 S HN 0.700 nan 8.310 nan 0.000 0.459 792 Q N 0.121 119.580 119.800 -0.569 0.000 2.170 792 Q HA -0.084 4.110 4.340 -0.242 0.000 0.203 792 Q C 2.181 177.344 176.000 -1.395 0.000 0.976 792 Q CA 1.227 56.383 55.803 -1.080 0.000 0.858 792 Q CB -0.152 27.677 28.738 -1.515 0.000 0.907 792 Q HN 0.564 nan 8.270 nan 0.000 0.433 793 E N 0.160 119.761 120.200 -0.999 0.000 2.153 793 E HA -0.160 4.045 4.350 -0.242 0.000 0.194 793 E C 1.685 177.978 176.600 -0.512 0.000 0.988 793 E CA 0.869 56.914 56.400 -0.591 0.000 0.811 793 E CB -0.119 29.340 29.700 -0.402 0.000 0.746 793 E HN 0.346 nan 8.360 nan 0.000 0.466 794 F N 0.532 120.141 119.950 -0.568 0.000 2.216 794 F HA -0.097 4.289 4.527 -0.235 0.000 0.300 794 F C 2.427 177.632 175.800 -0.993 0.000 1.085 794 F CA 1.339 58.953 58.000 -0.643 0.000 1.326 794 F CB -0.642 37.931 39.000 -0.712 0.000 1.027 794 F HN 0.069 nan 8.300 nan 0.000 0.497 795 G N -1.341 106.829 108.800 -1.050 0.000 2.441 795 G HA2 -0.150 3.665 3.960 -0.242 0.000 0.212 795 G HA3 -0.150 3.665 3.960 -0.242 0.000 0.212 795 G C 1.360 176.198 174.900 -0.104 0.000 1.164 795 G CA 0.220 44.919 45.100 -0.668 0.000 0.811 795 G HN 0.219 nan 8.290 nan 0.000 0.535 796 W N 1.000 122.198 121.300 -0.171 0.000 2.358 796 W HA 0.124 4.796 4.660 0.020 0.000 0.303 796 W C 2.185 178.663 176.519 -0.068 0.000 1.208 796 W CA 0.341 57.627 57.345 -0.097 0.000 1.274 796 W CB -1.016 28.376 29.460 -0.114 0.000 1.138 796 W HN 0.127 nan 8.180 nan 0.000 0.515 797 L N 0.193 121.494 121.223 0.130 0.000 2.591 797 L HA 0.039 4.234 4.340 -0.242 0.000 0.228 797 L C 0.688 177.609 176.870 0.085 0.000 1.133 797 L CA 0.325 55.218 54.840 0.088 0.000 0.880 797 L CB -0.829 41.257 42.059 0.046 0.000 1.033 797 L HN 0.007 nan 8.230 nan 0.000 0.450 798 Q N 0.842 120.686 119.800 0.074 0.000 2.451 798 Q HA -0.203 3.992 4.340 -0.242 0.000 0.305 798 Q C -0.278 175.816 176.000 0.156 0.000 1.345 798 Q CA 0.214 56.083 55.803 0.111 0.000 0.854 798 Q CB -1.263 27.545 28.738 0.117 0.000 1.162 798 Q HN 0.301 nan 8.270 nan 0.000 0.440 799 I N 1.560 122.244 120.570 0.190 0.000 2.598 799 I HA -0.006 4.019 4.170 -0.242 0.000 0.284 799 I C 1.666 177.995 176.117 0.354 0.000 1.140 799 I CA 0.871 62.344 61.300 0.288 0.000 1.420 799 I CB 0.046 38.321 38.000 0.459 0.000 1.387 799 I HN 0.260 nan 8.210 nan 0.000 0.553 800 T N 4.560 119.268 114.554 0.257 0.000 2.882 800 T HA 0.303 4.508 4.350 -0.242 0.000 0.287 800 T C -1.786 173.037 174.700 0.206 0.000 1.014 800 T CA -1.602 60.649 62.100 0.250 0.000 1.049 800 T CB 1.386 70.357 68.868 0.172 0.000 1.001 800 T HN 0.315 nan 8.240 nan 0.000 0.525 801 P HA -0.068 nan 4.420 nan 0.000 0.218 801 P C 1.444 178.781 177.300 0.061 0.000 1.148 801 P CA 0.964 64.149 63.100 0.141 0.000 0.822 801 P CB 0.058 31.904 31.700 0.244 0.000 0.784 802 Q N -0.502 119.354 119.800 0.093 0.000 2.123 802 Q HA -0.106 4.089 4.340 -0.242 0.000 0.199 802 Q C 2.023 178.072 176.000 0.082 0.000 0.966 802 Q CA 1.320 57.172 55.803 0.082 0.000 0.845 802 Q CB -0.706 28.090 28.738 0.096 0.000 0.907 802 Q HN 0.393 nan 8.270 nan 0.000 0.439 803 E N -0.386 119.874 120.200 0.100 0.000 2.072 803 E HA -0.163 4.041 4.350 -0.242 0.000 0.191 803 E C 1.568 178.234 176.600 0.110 0.000 0.985 803 E CA 0.823 57.296 56.400 0.122 0.000 0.801 803 E CB -0.203 29.586 29.700 0.149 0.000 0.750 803 E HN 0.298 nan 8.360 nan 0.000 0.452 804 F N 1.791 121.653 119.950 -0.147 0.000 2.095 804 F HA -0.217 4.164 4.527 -0.244 0.000 0.298 804 F C 1.853 177.591 175.800 -0.103 0.000 1.104 804 F CA 1.419 59.242 58.000 -0.296 0.000 1.232 804 F CB -0.323 37.919 39.000 -1.263 0.000 0.987 804 F HN -0.091 nan 8.300 nan 0.000 0.475 805 L N -0.714 120.287 121.223 -0.371 0.000 2.012 805 L HA -0.283 3.912 4.340 -0.242 0.000 0.210 805 L C 2.861 179.672 176.870 -0.099 0.000 1.073 805 L CA 1.527 56.172 54.840 -0.326 0.000 0.748 805 L CB -1.148 40.855 42.059 -0.094 0.000 0.891 805 L HN 0.410 nan 8.230 nan 0.000 0.431 806 C N -0.005 119.324 119.300 0.050 0.000 2.440 806 C HA -0.129 4.186 4.460 -0.242 0.000 0.278 806 C C 2.912 178.007 174.990 0.176 0.000 1.295 806 C CA 0.625 59.777 59.018 0.223 0.000 1.738 806 C CB -0.470 27.437 27.740 0.278 0.000 1.987 806 C HN 0.440 nan 8.230 nan 0.000 0.492 807 M N 0.144 119.790 119.600 0.076 0.000 2.175 807 M HA -0.144 4.191 4.480 -0.242 0.000 0.264 807 M C 2.291 178.492 176.300 -0.164 0.000 1.063 807 M CA 1.823 57.121 55.300 -0.003 0.000 1.119 807 M CB -0.540 32.108 32.600 0.079 0.000 1.377 807 M HN 0.365 nan 8.290 nan 0.000 0.415 808 K N 0.651 120.955 120.400 -0.160 0.000 2.057 808 K HA -0.116 4.058 4.320 -0.242 0.000 0.207 808 K C 1.934 178.540 176.600 0.010 0.000 1.049 808 K CA 1.452 57.627 56.287 -0.186 0.000 0.931 808 K CB -0.077 32.211 32.500 -0.353 0.000 0.714 808 K HN 0.265 nan 8.250 nan 0.000 0.440 809 A N 1.106 124.028 122.820 0.170 0.000 1.902 809 A HA -0.119 4.056 4.320 -0.242 0.000 0.217 809 A C 2.076 179.651 177.584 -0.015 0.000 1.181 809 A CA 1.208 53.381 52.037 0.227 0.000 0.623 809 A CB -0.608 18.628 19.000 0.394 0.000 0.818 809 A HN 0.339 nan 8.150 nan 0.000 0.443 810 L N -0.635 120.653 121.223 0.108 0.000 2.131 810 L HA -0.153 4.042 4.340 -0.242 0.000 0.210 810 L C 2.359 179.226 176.870 -0.005 0.000 1.092 810 L CA 0.779 55.697 54.840 0.131 0.000 0.759 810 L CB -0.361 41.811 42.059 0.188 0.000 0.903 810 L HN 0.396 nan 8.230 nan 0.000 0.435 811 L N -0.748 120.410 121.223 -0.109 0.000 2.275 811 L HA -0.211 3.983 4.340 -0.242 0.000 0.215 811 L C 2.351 179.143 176.870 -0.131 0.000 1.119 811 L CA 0.419 55.174 54.840 -0.141 0.000 0.790 811 L CB -0.225 41.700 42.059 -0.223 0.000 0.919 811 L HN 0.296 nan 8.230 nan 0.000 0.443 812 L N -0.928 120.131 121.223 -0.274 0.000 2.291 812 L HA -0.078 4.116 4.340 -0.242 0.000 0.214 812 L C 0.869 177.487 176.870 -0.420 0.000 1.120 812 L CA 1.606 56.200 54.840 -0.411 0.000 0.799 812 L CB -0.168 41.449 42.059 -0.737 0.000 0.925 812 L HN 0.030 nan 8.230 nan 0.000 0.446 813 F N -1.321 118.671 119.950 0.070 0.000 2.923 813 F HA 0.373 4.754 4.527 -0.243 0.000 0.314 813 F C 1.380 177.300 175.800 0.200 0.000 1.196 813 F CA -0.303 57.781 58.000 0.139 0.000 1.320 813 F CB -0.454 38.402 39.000 -0.239 0.000 0.953 813 F HN -0.095 nan 8.300 nan 0.000 0.505 814 S N 0.244 116.071 115.700 0.213 0.000 2.650 814 S HA 0.455 4.780 4.470 -0.242 0.000 0.240 814 S C 0.222 174.826 174.600 0.007 0.000 1.007 814 S CA 0.045 58.288 58.200 0.072 0.000 0.984 814 S CB 0.354 63.525 63.200 -0.048 0.000 0.910 814 S HN 0.154 nan 8.310 nan 0.000 0.509 815 I N 2.718 123.331 120.570 0.072 0.000 2.548 815 I HA 0.515 4.539 4.170 -0.242 0.000 0.287 815 I C -1.007 175.083 176.117 -0.045 0.000 1.103 815 I CA -0.771 60.516 61.300 -0.022 0.000 1.049 815 I CB 1.994 39.986 38.000 -0.013 0.000 1.232 815 I HN 0.131 nan 8.210 nan 0.000 0.429 816 I N 4.189 124.661 120.570 -0.164 0.000 3.095 816 I HA 0.726 4.751 4.170 -0.242 0.000 0.310 816 I C -2.928 173.023 176.117 -0.277 0.000 1.196 816 I CA -2.419 58.735 61.300 -0.244 0.000 0.985 816 I CB 2.625 40.408 38.000 -0.361 0.000 1.250 816 I HN 0.153 nan 8.210 nan 0.000 0.446 817 P HA 0.151 nan 4.420 nan 0.000 0.284 817 P C 0.724 177.929 177.300 -0.158 0.000 1.253 817 P CA -0.296 62.670 63.100 -0.224 0.000 0.800 817 P CB 2.312 33.922 31.700 -0.150 0.000 0.961 818 V N 2.666 122.499 119.914 -0.135 0.000 2.490 818 V HA -0.256 3.719 4.120 -0.242 0.000 0.250 818 V C 1.937 177.981 176.094 -0.083 0.000 1.061 818 V CA 2.641 64.882 62.300 -0.098 0.000 1.064 818 V CB -1.523 30.251 31.823 -0.082 0.000 0.670 818 V HN 0.641 nan 8.190 nan 0.000 0.461 819 D N -0.199 120.152 120.400 -0.082 0.000 2.348 819 D HA 0.281 4.775 4.640 -0.242 0.000 0.216 819 D C 1.028 177.283 176.300 -0.075 0.000 0.970 819 D CA 0.929 54.889 54.000 -0.068 0.000 0.889 819 D CB -0.109 40.657 40.800 -0.057 0.000 0.912 819 D HN 0.571 nan 8.370 nan 0.000 0.524 820 G N -0.734 108.010 108.800 -0.093 0.000 2.705 820 G HA2 -0.128 3.686 3.960 -0.242 0.000 0.686 820 G HA3 -0.128 3.686 3.960 -0.242 0.000 0.686 820 G C -0.599 174.235 174.900 -0.109 0.000 1.285 820 G CA -0.460 44.576 45.100 -0.106 0.000 0.800 820 G HN 0.281 nan 8.290 nan 0.000 0.611 821 L N 0.755 121.897 121.223 -0.134 0.000 2.468 821 L HA 0.415 4.609 4.340 -0.242 0.000 0.254 821 L C 1.943 178.736 176.870 -0.128 0.000 1.171 821 L CA -0.795 53.972 54.840 -0.122 0.000 0.809 821 L CB 0.630 42.602 42.059 -0.146 0.000 1.155 821 L HN 0.682 nan 8.230 nan 0.000 0.473 822 K N 0.443 120.745 120.400 -0.163 0.000 2.032 822 K HA -0.132 4.042 4.320 -0.242 0.000 0.209 822 K C 0.760 177.229 176.600 -0.218 0.000 1.048 822 K CA 1.397 57.528 56.287 -0.260 0.000 0.927 822 K CB -0.132 32.033 32.500 -0.558 0.000 0.712 822 K HN 0.365 nan 8.250 nan 0.000 0.441 823 N N 0.264 118.870 118.700 -0.156 0.000 2.844 823 N HA 0.023 4.617 4.740 -0.242 0.000 0.268 823 N C 0.092 175.548 175.510 -0.091 0.000 1.574 823 N CA 0.003 52.942 53.050 -0.185 0.000 0.838 823 N CB 0.899 39.243 38.487 -0.239 0.000 1.177 823 N HN -0.035 nan 8.380 nan 0.000 0.495 824 Q N 1.362 121.115 119.800 -0.079 0.000 2.197 824 Q HA -0.077 4.118 4.340 -0.242 0.000 0.207 824 Q C 1.316 177.360 176.000 0.073 0.000 0.984 824 Q CA 1.680 57.479 55.803 -0.008 0.000 0.869 824 Q CB 0.281 28.990 28.738 -0.049 0.000 0.906 824 Q HN 0.257 nan 8.270 nan 0.000 0.426 825 K N -0.491 119.896 120.400 -0.022 0.000 2.026 825 K HA -0.109 4.066 4.320 -0.242 0.000 0.208 825 K C 1.870 178.581 176.600 0.184 0.000 1.048 825 K CA 1.108 57.410 56.287 0.025 0.000 0.929 825 K CB -0.525 31.927 32.500 -0.080 0.000 0.713 825 K HN 0.268 nan 8.250 nan 0.000 0.439 826 F N 0.316 120.297 119.950 0.052 0.000 2.171 826 F HA -0.134 4.247 4.527 -0.243 0.000 0.300 826 F C 2.313 178.119 175.800 0.009 0.000 1.090 826 F CA 0.203 58.216 58.000 0.020 0.000 1.293 826 F CB -1.214 37.798 39.000 0.020 0.000 1.013 826 F HN -0.023 nan 8.300 nan 0.000 0.486 827 F N 1.532 121.553 119.950 0.118 0.000 2.102 827 F HA -0.204 4.178 4.527 -0.243 0.000 0.298 827 F C 2.145 177.927 175.800 -0.029 0.000 1.105 827 F CA 1.775 59.782 58.000 0.011 0.000 1.239 827 F CB -0.498 38.522 39.000 0.032 0.000 0.991 827 F HN -0.149 nan 8.300 nan 0.000 0.474 828 D N 0.324 120.858 120.400 0.224 0.000 2.149 828 D HA -0.237 4.257 4.640 -0.242 0.000 0.198 828 D C 2.129 178.397 176.300 -0.053 0.000 0.990 828 D CA 1.591 55.648 54.000 0.094 0.000 0.839 828 D CB -0.538 40.345 40.800 0.138 0.000 0.948 828 D HN 0.581 nan 8.370 nan 0.000 0.460 829 E N 0.053 120.240 120.200 -0.023 0.000 2.072 829 E HA -0.153 4.051 4.350 -0.242 0.000 0.191 829 E C 2.114 178.633 176.600 -0.135 0.000 0.985 829 E CA 0.345 56.718 56.400 -0.046 0.000 0.801 829 E CB -0.021 29.686 29.700 0.012 0.000 0.750 829 E HN 0.076 nan 8.360 nan 0.000 0.452 830 L N 1.605 122.683 121.223 -0.241 0.000 2.056 830 L HA -0.117 4.077 4.340 -0.242 0.000 0.207 830 L C 2.564 179.198 176.870 -0.394 0.000 1.078 830 L CA 1.789 56.425 54.840 -0.340 0.000 0.749 830 L CB -0.571 41.156 42.059 -0.555 0.000 0.901 830 L HN 0.034 nan 8.230 nan 0.000 0.433 831 R N -0.751 119.391 120.500 -0.596 0.000 2.091 831 R HA -0.224 3.971 4.340 -0.242 0.000 0.238 831 R C 2.383 178.627 176.300 -0.093 0.000 1.136 831 R CA 2.140 57.993 56.100 -0.412 0.000 0.959 831 R CB -0.432 29.601 30.300 -0.445 0.000 0.856 831 R HN 0.478 nan 8.270 nan 0.000 0.437 832 M N 0.727 120.273 119.600 -0.091 0.000 2.159 832 M HA -0.179 4.156 4.480 -0.242 0.000 0.263 832 M C 1.162 177.443 176.300 -0.032 0.000 1.063 832 M CA 1.696 56.981 55.300 -0.024 0.000 1.110 832 M CB -0.133 32.449 32.600 -0.031 0.000 1.374 832 M HN 0.201 nan 8.290 nan 0.000 0.411 833 N N -0.373 118.288 118.700 -0.064 0.000 2.188 833 N HA -0.152 4.443 4.740 -0.242 0.000 0.184 833 N C 1.400 176.785 175.510 -0.208 0.000 1.018 833 N CA 1.419 54.387 53.050 -0.137 0.000 0.858 833 N CB -0.469 37.922 38.487 -0.159 0.000 0.989 833 N HN 0.479 nan 8.380 nan 0.000 0.426 834 Y N 1.103 121.316 120.300 -0.145 0.000 2.314 834 Y HA 0.055 4.459 4.550 -0.243 0.000 0.293 834 Y C 2.249 178.138 175.900 -0.018 0.000 1.129 834 Y CA 0.358 58.417 58.100 -0.069 0.000 1.201 834 Y CB -0.052 38.472 38.460 0.107 0.000 0.999 834 Y HN 0.002 nan 8.280 nan 0.000 0.541 835 I N 0.225 120.884 120.570 0.148 0.000 2.252 835 I HA -0.272 3.753 4.170 -0.242 0.000 0.245 835 I C 2.340 178.489 176.117 0.053 0.000 1.102 835 I CA 1.418 62.820 61.300 0.170 0.000 1.385 835 I CB -0.914 37.211 38.000 0.208 0.000 1.064 835 I HN 0.206 nan 8.210 nan 0.000 0.414 836 K N 0.869 121.241 120.400 -0.047 0.000 2.097 836 K HA -0.191 3.984 4.320 -0.242 0.000 0.206 836 K C 1.864 178.369 176.600 -0.158 0.000 1.049 836 K CA 1.215 57.437 56.287 -0.107 0.000 0.933 836 K CB 0.168 32.585 32.500 -0.138 0.000 0.717 836 K HN 0.157 nan 8.250 nan 0.000 0.442 837 E N 0.857 120.886 120.200 -0.284 0.000 2.150 837 E HA -0.175 4.030 4.350 -0.242 0.000 0.193 837 E C 1.945 178.472 176.600 -0.122 0.000 0.985 837 E CA 0.621 56.785 56.400 -0.392 0.000 0.814 837 E CB -0.192 28.876 29.700 -1.054 0.000 0.752 837 E HN 0.249 nan 8.360 nan 0.000 0.466 838 L N 1.709 122.927 121.223 -0.007 0.000 2.093 838 L HA -0.132 4.062 4.340 -0.242 0.000 0.208 838 L C 1.517 178.447 176.870 0.099 0.000 1.085 838 L CA 1.749 56.652 54.840 0.105 0.000 0.755 838 L CB -0.373 41.794 42.059 0.180 0.000 0.904 838 L HN -0.100 nan 8.230 nan 0.000 0.435 839 D N -0.382 120.050 120.400 0.054 0.000 2.123 839 D HA -0.184 4.310 4.640 -0.242 0.000 0.196 839 D C 2.283 178.586 176.300 0.005 0.000 0.992 839 D CA 1.247 55.252 54.000 0.010 0.000 0.833 839 D CB -0.083 40.671 40.800 -0.077 0.000 0.954 839 D HN 0.390 nan 8.370 nan 0.000 0.455 840 R N 0.412 120.900 120.500 -0.019 0.000 2.081 840 R HA -0.049 4.145 4.340 -0.242 0.000 0.235 840 R C 2.570 178.885 176.300 0.024 0.000 1.131 840 R CA 0.616 56.707 56.100 -0.014 0.000 0.960 840 R CB -0.404 29.867 30.300 -0.047 0.000 0.856 840 R HN 0.245 nan 8.270 nan 0.000 0.436 841 I N 0.851 121.450 120.570 0.049 0.000 2.286 841 I HA -0.242 3.783 4.170 -0.242 0.000 0.248 841 I C 1.924 178.088 176.117 0.078 0.000 1.115 841 I CA 1.441 62.788 61.300 0.078 0.000 1.392 841 I CB 0.072 38.138 38.000 0.110 0.000 1.065 841 I HN 0.144 nan 8.210 nan 0.000 0.418 842 I N 0.992 121.611 120.570 0.082 0.000 2.315 842 I HA -0.196 3.829 4.170 -0.242 0.000 0.248 842 I C 2.536 178.691 176.117 0.064 0.000 1.117 842 I CA 1.165 62.518 61.300 0.088 0.000 1.404 842 I CB -0.396 37.674 38.000 0.117 0.000 1.071 842 I HN 0.269 nan 8.210 nan 0.000 0.419 843 A N -0.545 122.302 122.820 0.044 0.000 2.169 843 A HA -0.152 4.022 4.320 -0.242 0.000 0.212 843 A C 2.380 179.982 177.584 0.030 0.000 1.153 843 A CA 0.742 52.797 52.037 0.029 0.000 0.756 843 A CB -0.936 18.070 19.000 0.010 0.000 0.813 843 A HN 0.597 nan 8.150 nan 0.000 0.471 844 C N 0.013 119.335 119.300 0.038 0.000 2.336 844 C HA -0.185 4.129 4.460 -0.242 0.000 0.278 844 C C 2.268 177.279 174.990 0.036 0.000 1.172 844 C CA 1.994 61.035 59.018 0.038 0.000 1.779 844 C CB -0.667 27.102 27.740 0.049 0.000 1.986 844 C HN 0.492 nan 8.230 nan 0.000 0.430 845 K N 0.341 120.766 120.400 0.042 0.000 2.417 845 K HA 0.237 4.411 4.320 -0.242 0.000 0.196 845 K C 0.363 176.985 176.600 0.037 0.000 1.023 845 K CA 0.249 56.559 56.287 0.039 0.000 1.122 845 K CB -0.104 32.423 32.500 0.045 0.000 0.850 845 K HN 0.567 nan 8.250 nan 0.000 0.521 846 R N 0.264 120.785 120.500 0.036 0.000 2.295 846 R HA 0.229 4.424 4.340 -0.242 0.000 0.324 846 R C -0.125 176.190 176.300 0.025 0.000 0.968 846 R CA -0.546 55.574 56.100 0.034 0.000 0.837 846 R CB 1.172 31.496 30.300 0.041 0.000 1.133 846 R HN -0.271 nan 8.270 nan 0.000 0.450 847 K N 1.956 122.368 120.400 0.021 0.000 2.832 847 K HA 0.181 4.356 4.320 -0.242 0.000 0.211 847 K C -1.100 175.508 176.600 0.013 0.000 1.112 847 K CA -0.283 56.013 56.287 0.015 0.000 1.108 847 K CB -0.066 32.443 32.500 0.014 0.000 0.899 847 K HN 0.426 nan 8.250 nan 0.000 0.464 848 N N -0.350 118.359 118.700 0.015 0.000 2.425 848 N HA 0.271 4.866 4.740 -0.242 0.000 0.289 848 N C -2.332 173.186 175.510 0.013 0.000 1.074 848 N CA -1.681 51.377 53.050 0.013 0.000 0.905 848 N CB 1.803 40.299 38.487 0.015 0.000 1.586 848 N HN -0.159 nan 8.380 nan 0.000 0.490 849 P HA -0.126 nan 4.420 nan 0.000 0.216 849 P C 0.786 178.093 177.300 0.012 0.000 1.150 849 P CA 1.473 64.575 63.100 0.003 0.000 0.837 849 P CB 0.227 31.925 31.700 -0.004 0.000 0.786 850 T N 0.448 115.010 114.554 0.013 0.000 2.821 850 T HA -0.101 4.103 4.350 -0.242 0.000 0.267 850 T C 2.177 176.895 174.700 0.030 0.000 1.046 850 T CA 2.011 64.121 62.100 0.017 0.000 1.139 850 T CB -0.711 68.163 68.868 0.010 0.000 0.871 850 T HN 0.348 nan 8.240 nan 0.000 0.454 851 S N 0.764 116.483 115.700 0.032 0.000 2.383 851 S HA -0.116 4.209 4.470 -0.242 0.000 0.227 851 S C 2.348 176.985 174.600 0.062 0.000 1.026 851 S CA 0.978 59.204 58.200 0.044 0.000 0.981 851 S CB -1.141 62.082 63.200 0.039 0.000 0.818 851 S HN 0.587 nan 8.310 nan 0.000 0.472 852 C N 1.728 121.062 119.300 0.055 0.000 2.446 852 C HA 0.062 4.377 4.460 -0.242 0.000 0.277 852 C C 3.289 178.343 174.990 0.107 0.000 1.275 852 C CA 0.926 59.986 59.018 0.071 0.000 1.727 852 C CB -1.593 26.169 27.740 0.036 0.000 2.010 852 C HN 0.644 nan 8.230 nan 0.000 0.486 853 S N 0.105 115.855 115.700 0.083 0.000 2.370 853 S HA -0.213 4.112 4.470 -0.242 0.000 0.226 853 S C 2.021 176.733 174.600 0.185 0.000 1.033 853 S CA 1.359 59.631 58.200 0.120 0.000 1.011 853 S CB -0.416 62.824 63.200 0.067 0.000 0.852 853 S HN 0.616 nan 8.310 nan 0.000 0.457 854 R N 0.753 121.330 120.500 0.128 0.000 2.096 854 R HA -0.058 4.137 4.340 -0.242 0.000 0.235 854 R C 2.452 178.866 176.300 0.190 0.000 1.127 854 R CA 1.245 57.425 56.100 0.135 0.000 0.968 854 R CB -0.088 30.258 30.300 0.077 0.000 0.861 854 R HN 0.084 nan 8.270 nan 0.000 0.440 855 R N -0.084 120.515 120.500 0.166 0.000 2.075 855 R HA -0.111 4.083 4.340 -0.242 0.000 0.232 855 R C 1.872 178.273 176.300 0.168 0.000 1.126 855 R CA 1.486 57.677 56.100 0.151 0.000 0.963 855 R CB -0.923 29.456 30.300 0.131 0.000 0.858 855 R HN 0.249 nan 8.270 nan 0.000 0.435 856 F N -0.160 119.828 119.950 0.064 0.000 2.171 856 F HA -0.197 4.186 4.527 -0.239 0.000 0.300 856 F C 1.865 177.691 175.800 0.043 0.000 1.090 856 F CA 1.619 59.632 58.000 0.020 0.000 1.293 856 F CB -0.593 38.412 39.000 0.009 0.000 1.013 856 F HN 0.159 nan 8.300 nan 0.000 0.486 857 Y N 1.145 121.497 120.300 0.087 0.000 2.145 857 Y HA -0.279 4.120 4.550 -0.253 0.000 0.286 857 Y C 2.479 178.353 175.900 -0.043 0.000 1.145 857 Y CA 2.273 60.403 58.100 0.051 0.000 1.148 857 Y CB -0.730 37.788 38.460 0.096 0.000 0.981 857 Y HN 0.191 nan 8.280 nan 0.000 0.507 858 Q N -0.139 119.687 119.800 0.043 0.000 2.050 858 Q HA -0.197 3.997 4.340 -0.242 0.000 0.202 858 Q C 2.314 178.228 176.000 -0.143 0.000 0.980 858 Q CA 2.106 57.882 55.803 -0.046 0.000 0.840 858 Q CB -0.310 28.463 28.738 0.058 0.000 0.898 858 Q HN 0.511 nan 8.270 nan 0.000 0.424 859 L N 0.392 121.520 121.223 -0.159 0.000 2.093 859 L HA -0.132 4.063 4.340 -0.242 0.000 0.208 859 L C 2.680 179.354 176.870 -0.327 0.000 1.085 859 L CA 1.530 56.256 54.840 -0.190 0.000 0.755 859 L CB -0.995 40.969 42.059 -0.158 0.000 0.904 859 L HN 0.422 nan 8.230 nan 0.000 0.435 860 T N -3.435 110.780 114.554 -0.564 0.000 2.904 860 T HA -0.101 4.103 4.350 -0.242 0.000 0.267 860 T C 1.932 176.523 174.700 -0.182 0.000 1.059 860 T CA 0.478 62.187 62.100 -0.650 0.000 1.137 860 T CB -0.084 68.117 68.868 -1.112 0.000 0.879 860 T HN 0.074 nan 8.240 nan 0.000 0.467 861 K N 0.779 121.040 120.400 -0.233 0.000 2.057 861 K HA 0.130 4.304 4.320 -0.242 0.000 0.206 861 K C 2.215 178.763 176.600 -0.086 0.000 1.050 861 K CA 0.695 56.855 56.287 -0.211 0.000 0.935 861 K CB -0.778 31.459 32.500 -0.438 0.000 0.715 861 K HN 0.321 nan 8.250 nan 0.000 0.439 862 L N 1.334 122.500 121.223 -0.095 0.000 2.046 862 L HA -0.101 4.094 4.340 -0.242 0.000 0.208 862 L C 2.124 178.994 176.870 -0.000 0.000 1.077 862 L CA 1.354 56.169 54.840 -0.042 0.000 0.747 862 L CB -0.468 41.562 42.059 -0.049 0.000 0.896 862 L HN 0.060 nan 8.230 nan 0.000 0.432 863 L N -0.750 120.457 121.223 -0.026 0.000 2.046 863 L HA -0.222 3.973 4.340 -0.242 0.000 0.208 863 L C 2.208 179.094 176.870 0.027 0.000 1.077 863 L CA 1.334 56.152 54.840 -0.036 0.000 0.747 863 L CB -0.739 41.316 42.059 -0.006 0.000 0.896 863 L HN 0.271 nan 8.230 nan 0.000 0.432 864 D N -0.549 119.923 120.400 0.120 0.000 2.144 864 D HA -0.164 4.330 4.640 -0.242 0.000 0.199 864 D C 2.379 178.771 176.300 0.153 0.000 0.984 864 D CA 1.605 55.718 54.000 0.189 0.000 0.834 864 D CB -0.118 40.891 40.800 0.349 0.000 0.955 864 D HN 0.328 nan 8.370 nan 0.000 0.465 865 S N -0.206 115.551 115.700 0.096 0.000 2.442 865 S HA -0.109 4.215 4.470 -0.242 0.000 0.236 865 S C 2.091 176.728 174.600 0.061 0.000 1.007 865 S CA 0.699 58.944 58.200 0.076 0.000 0.965 865 S CB -0.440 62.788 63.200 0.048 0.000 0.773 865 S HN 0.087 nan 8.310 nan 0.000 0.504 866 V N 1.720 121.661 119.914 0.044 0.000 2.427 866 V HA -0.121 3.853 4.120 -0.242 0.000 0.248 866 V C 2.971 179.059 176.094 -0.010 0.000 1.051 866 V CA 1.618 63.937 62.300 0.031 0.000 1.048 866 V CB -0.765 31.066 31.823 0.013 0.000 0.666 866 V HN 0.464 nan 8.190 nan 0.000 0.456 867 Q N -0.286 119.498 119.800 -0.027 0.000 2.061 867 Q HA -0.170 4.025 4.340 -0.242 0.000 0.204 867 Q C 0.338 176.357 176.000 0.032 0.000 0.984 867 Q CA 2.063 57.835 55.803 -0.051 0.000 0.846 867 Q CB -1.998 26.612 28.738 -0.214 0.000 0.902 867 Q HN 0.511 nan 8.270 nan 0.000 0.421 868 P HA -0.070 nan 4.420 nan 0.000 0.218 868 P C 1.415 178.729 177.300 0.023 0.000 1.149 868 P CA 0.953 64.102 63.100 0.082 0.000 0.817 868 P CB -0.106 31.644 31.700 0.083 0.000 0.785 869 I N -0.614 119.957 120.570 0.001 0.000 2.202 869 I HA -0.229 3.796 4.170 -0.242 0.000 0.242 869 I C 2.310 178.380 176.117 -0.079 0.000 1.091 869 I CA 1.429 62.713 61.300 -0.026 0.000 1.368 869 I CB -0.862 37.129 38.000 -0.015 0.000 1.058 869 I HN -0.089 nan 8.210 nan 0.000 0.410 870 A N 0.830 123.572 122.820 -0.130 0.000 1.940 870 A HA -0.265 3.910 4.320 -0.242 0.000 0.219 870 A C 2.322 179.670 177.584 -0.394 0.000 1.176 870 A CA 1.941 53.783 52.037 -0.324 0.000 0.631 870 A CB -0.537 18.262 19.000 -0.335 0.000 0.814 870 A HN 0.295 nan 8.150 nan 0.000 0.446 871 R N 0.397 120.831 120.500 -0.109 0.000 2.081 871 R HA -0.101 4.093 4.340 -0.242 0.000 0.235 871 R C 1.869 178.209 176.300 0.066 0.000 1.131 871 R CA 2.113 58.248 56.100 0.057 0.000 0.960 871 R CB -0.623 29.731 30.300 0.089 0.000 0.856 871 R HN 0.681 nan 8.270 nan 0.000 0.436 872 E N -0.185 120.033 120.200 0.031 0.000 2.110 872 E HA -0.147 4.057 4.350 -0.242 0.000 0.193 872 E C 1.926 178.593 176.600 0.113 0.000 0.988 872 E CA 1.383 57.826 56.400 0.071 0.000 0.804 872 E CB -0.096 29.626 29.700 0.037 0.000 0.745 872 E HN 0.334 nan 8.360 nan 0.000 0.458 873 L N -0.275 120.966 121.223 0.030 0.000 2.156 873 L HA -0.142 4.053 4.340 -0.242 0.000 0.208 873 L C 2.204 179.191 176.870 0.196 0.000 1.095 873 L CA 1.043 55.933 54.840 0.083 0.000 0.770 873 L CB -0.441 41.590 42.059 -0.047 0.000 0.914 873 L HN 0.215 nan 8.230 nan 0.000 0.439 874 H N -1.098 118.041 119.070 0.114 0.000 2.353 874 H HA -0.235 4.177 4.556 -0.241 0.000 0.300 874 H C 2.360 177.812 175.328 0.207 0.000 1.090 874 H CA 1.295 57.418 56.048 0.125 0.000 1.327 874 H CB 0.243 30.026 29.762 0.034 0.000 1.383 874 H HN 0.202 nan 8.280 nan 0.000 0.508 875 Q N 0.429 120.419 119.800 0.317 0.000 2.079 875 Q HA -0.151 4.044 4.340 -0.242 0.000 0.200 875 Q C 2.002 178.216 176.000 0.356 0.000 0.974 875 Q CA 1.499 57.475 55.803 0.288 0.000 0.840 875 Q CB -0.406 28.460 28.738 0.213 0.000 0.898 875 Q HN 0.482 nan 8.270 nan 0.000 0.430 876 F N -0.250 119.825 119.950 0.209 0.000 2.102 876 F HA -0.180 4.203 4.527 -0.240 0.000 0.298 876 F C 2.327 178.276 175.800 0.249 0.000 1.105 876 F CA 1.957 60.078 58.000 0.203 0.000 1.239 876 F CB -0.634 38.464 39.000 0.163 0.000 0.991 876 F HN 0.129 nan 8.300 nan 0.000 0.474 877 T N -0.340 114.458 114.554 0.406 0.000 2.867 877 T HA -0.208 3.996 4.350 -0.242 0.000 0.268 877 T C 1.781 176.635 174.700 0.256 0.000 1.057 877 T CA 1.421 63.743 62.100 0.371 0.000 1.136 877 T CB -0.682 68.490 68.868 0.507 0.000 0.874 877 T HN 0.357 nan 8.240 nan 0.000 0.466 878 F N 2.203 122.234 119.950 0.135 0.000 2.075 878 F HA -0.064 4.318 4.527 -0.243 0.000 0.297 878 F C 1.968 177.760 175.800 -0.013 0.000 1.113 878 F CA 1.800 59.832 58.000 0.053 0.000 1.218 878 F CB -0.480 38.562 39.000 0.069 0.000 0.984 878 F HN 0.123 nan 8.300 nan 0.000 0.472 879 D N 0.549 120.929 120.400 -0.033 0.000 2.149 879 D HA -0.179 4.316 4.640 -0.242 0.000 0.198 879 D C 2.249 178.408 176.300 -0.234 0.000 0.990 879 D CA 1.360 55.253 54.000 -0.179 0.000 0.839 879 D CB -0.659 40.115 40.800 -0.044 0.000 0.948 879 D HN 0.334 nan 8.370 nan 0.000 0.460 880 L N 0.602 121.706 121.223 -0.198 0.000 2.056 880 L HA -0.083 4.112 4.340 -0.242 0.000 0.207 880 L C 2.069 178.912 176.870 -0.045 0.000 1.078 880 L CA 1.180 55.976 54.840 -0.074 0.000 0.749 880 L CB -0.671 41.403 42.059 0.027 0.000 0.901 880 L HN -0.003 nan 8.230 nan 0.000 0.433 881 L N -0.682 120.365 121.223 -0.293 0.000 2.046 881 L HA -0.170 4.025 4.340 -0.242 0.000 0.208 881 L C 2.318 178.960 176.870 -0.380 0.000 1.077 881 L CA 1.685 56.115 54.840 -0.683 0.000 0.747 881 L CB -0.639 40.911 42.059 -0.848 0.000 0.896 881 L HN 0.218 nan 8.230 nan 0.000 0.432 882 I N 0.553 120.884 120.570 -0.397 0.000 2.361 882 I HA -0.249 3.775 4.170 -0.242 0.000 0.251 882 I C 1.982 178.069 176.117 -0.051 0.000 1.133 882 I CA 1.690 62.821 61.300 -0.282 0.000 1.413 882 I CB -1.187 36.566 38.000 -0.413 0.000 1.073 882 I HN 0.554 nan 8.210 nan 0.000 0.424 883 K N 0.306 120.663 120.400 -0.071 0.000 2.455 883 K HA 0.179 4.354 4.320 -0.242 0.000 0.206 883 K C 1.522 178.095 176.600 -0.045 0.000 1.027 883 K CA 0.384 56.623 56.287 -0.081 0.000 1.113 883 K CB 0.058 32.489 32.500 -0.115 0.000 0.850 883 K HN 0.110 nan 8.250 nan 0.000 0.503 884 S N 1.919 117.682 115.700 0.105 0.000 2.387 884 S HA -0.258 4.067 4.470 -0.242 0.000 0.230 884 S C 1.985 176.690 174.600 0.176 0.000 1.035 884 S CA 1.311 59.626 58.200 0.192 0.000 1.014 884 S CB -0.939 62.419 63.200 0.264 0.000 0.836 884 S HN 0.680 nan 8.310 nan 0.000 0.466 885 H N 0.899 119.989 119.070 0.033 0.000 2.524 885 H HA 0.217 4.628 4.556 -0.242 0.000 0.282 885 H C 1.722 177.069 175.328 0.032 0.000 1.016 885 H CA 1.080 57.146 56.048 0.029 0.000 1.270 885 H CB -0.650 29.116 29.762 0.006 0.000 1.394 885 H HN 0.468 nan 8.280 nan 0.000 0.568 886 M N 0.991 120.374 119.600 -0.361 0.000 2.476 886 M HA 0.026 4.361 4.480 -0.242 0.000 0.262 886 M C 1.577 177.836 176.300 -0.068 0.000 1.111 886 M CA 0.670 55.823 55.300 -0.245 0.000 1.127 886 M CB 0.619 33.023 32.600 -0.327 0.000 1.376 886 M HN 0.225 nan 8.290 nan 0.000 0.465 887 V N -4.787 115.132 119.914 0.007 0.000 3.427 887 V HA 0.319 4.294 4.120 -0.242 0.000 0.305 887 V C 0.554 176.733 176.094 0.141 0.000 1.412 887 V CA -0.264 62.105 62.300 0.115 0.000 1.086 887 V CB -0.057 31.914 31.823 0.248 0.000 0.964 887 V HN 0.395 nan 8.190 nan 0.000 0.439 888 S N -0.436 115.320 115.700 0.093 0.000 3.698 888 S HA -0.129 4.196 4.470 -0.242 0.000 0.338 888 S C 0.143 174.777 174.600 0.057 0.000 1.089 888 S CA 0.759 59.005 58.200 0.077 0.000 0.991 888 S CB -1.745 61.493 63.200 0.064 0.000 0.909 888 S HN 0.743 nan 8.310 nan 0.000 0.485 889 V N 2.132 122.091 119.914 0.076 0.000 2.398 889 V HA 0.349 4.324 4.120 -0.242 0.000 0.286 889 V C 0.248 176.377 176.094 0.058 0.000 1.026 889 V CA -0.822 61.478 62.300 0.000 0.000 0.868 889 V CB 1.666 33.473 31.823 -0.027 0.000 0.982 889 V HN 0.306 nan 8.190 nan 0.000 0.443 890 D N 4.188 124.561 120.400 -0.045 0.000 2.225 890 D HA 0.423 4.918 4.640 -0.242 0.000 0.248 890 D C -0.804 175.438 176.300 -0.097 0.000 1.096 890 D CA 0.103 54.108 54.000 0.008 0.000 0.863 890 D CB 1.703 42.494 40.800 -0.014 0.000 1.156 890 D HN 0.263 nan 8.370 nan 0.000 0.450 891 F N 1.884 121.828 119.950 -0.011 0.000 2.449 891 F HA 0.312 4.693 4.527 -0.243 0.000 0.342 891 F C -1.789 173.999 175.800 -0.019 0.000 1.127 891 F CA -1.865 56.127 58.000 -0.013 0.000 0.975 891 F CB 1.529 40.525 39.000 -0.006 0.000 1.146 891 F HN 0.008 nan 8.300 nan 0.000 0.444 892 P HA 0.086 nan 4.420 nan 0.000 0.272 892 P C 0.906 178.242 177.300 0.061 0.000 1.240 892 P CA -0.253 62.877 63.100 0.051 0.000 0.791 892 P CB 0.789 32.491 31.700 0.003 0.000 0.978 893 E N 0.763 120.980 120.200 0.028 0.000 2.048 893 E HA -0.261 3.943 4.350 -0.242 0.000 0.202 893 E C 1.558 178.158 176.600 -0.001 0.000 1.021 893 E CA 1.774 58.182 56.400 0.014 0.000 0.825 893 E CB -0.218 29.483 29.700 0.002 0.000 0.756 893 E HN 0.375 nan 8.360 nan 0.000 0.454 894 M N -0.473 119.113 119.600 -0.024 0.000 2.117 894 M HA -0.187 4.148 4.480 -0.242 0.000 0.262 894 M C 2.459 178.712 176.300 -0.078 0.000 1.065 894 M CA 1.150 56.415 55.300 -0.058 0.000 1.114 894 M CB -0.221 32.326 32.600 -0.087 0.000 1.361 894 M HN 0.266 nan 8.290 nan 0.000 0.408 895 M N 0.107 119.672 119.600 -0.059 0.000 2.086 895 M HA -0.137 4.198 4.480 -0.242 0.000 0.261 895 M C 2.524 178.867 176.300 0.072 0.000 1.067 895 M CA 1.881 57.163 55.300 -0.030 0.000 1.116 895 M CB -1.370 31.270 32.600 0.067 0.000 1.348 895 M HN 0.346 nan 8.290 nan 0.000 0.407 896 A N -0.221 122.654 122.820 0.091 0.000 1.933 896 A HA -0.214 3.961 4.320 -0.242 0.000 0.218 896 A C 2.135 179.714 177.584 -0.007 0.000 1.175 896 A CA 2.035 54.080 52.037 0.014 0.000 0.628 896 A CB -0.780 18.227 19.000 0.011 0.000 0.814 896 A HN 0.617 nan 8.150 nan 0.000 0.444 897 E N -0.247 119.953 120.200 -0.001 0.000 2.047 897 E HA -0.148 4.057 4.350 -0.242 0.000 0.191 897 E C 1.913 178.526 176.600 0.021 0.000 0.987 897 E CA 1.205 57.606 56.400 0.000 0.000 0.799 897 E CB -0.210 29.484 29.700 -0.011 0.000 0.752 897 E HN 0.646 nan 8.360 nan 0.000 0.449 898 I N 0.883 121.460 120.570 0.013 0.000 2.226 898 I HA -0.259 3.766 4.170 -0.242 0.000 0.245 898 I C 2.276 178.495 176.117 0.170 0.000 1.100 898 I CA 0.952 62.289 61.300 0.062 0.000 1.374 898 I CB -0.117 37.863 38.000 -0.033 0.000 1.057 898 I HN 0.225 nan 8.210 nan 0.000 0.413 899 I N 0.233 120.909 120.570 0.177 0.000 2.676 899 I HA -0.190 3.834 4.170 -0.242 0.000 0.259 899 I C 2.390 178.627 176.117 0.201 0.000 1.194 899 I CA 1.224 62.670 61.300 0.244 0.000 1.473 899 I CB -0.206 37.935 38.000 0.235 0.000 1.096 899 I HN 0.279 nan 8.210 nan 0.000 0.443 900 S N -0.948 114.821 115.700 0.115 0.000 2.503 900 S HA 0.112 4.436 4.470 -0.242 0.000 0.215 900 S C 1.528 176.193 174.600 0.109 0.000 1.003 900 S CA 0.024 58.291 58.200 0.112 0.000 0.910 900 S CB 0.224 63.440 63.200 0.025 0.000 0.790 900 S HN 0.183 nan 8.310 nan 0.000 0.514 901 V N 0.814 120.785 119.914 0.094 0.000 3.013 901 V HA 0.138 4.113 4.120 -0.242 0.000 0.238 901 V C 2.435 178.591 176.094 0.103 0.000 1.161 901 V CA 0.531 62.879 62.300 0.080 0.000 1.170 901 V CB -0.032 31.823 31.823 0.053 0.000 0.917 901 V HN 0.306 nan 8.190 nan 0.000 0.478 902 Q N -0.068 119.813 119.800 0.135 0.000 2.200 902 Q HA 0.092 4.287 4.340 -0.242 0.000 0.197 902 Q C 2.348 178.461 176.000 0.189 0.000 0.953 902 Q CA 1.052 56.982 55.803 0.213 0.000 0.851 902 Q CB -0.568 28.289 28.738 0.198 0.000 0.938 902 Q HN 0.457 nan 8.270 nan 0.000 0.488 903 V N 2.356 122.359 119.914 0.148 0.000 2.324 903 V HA -0.197 3.778 4.120 -0.242 0.000 0.250 903 V C -0.758 175.280 176.094 -0.093 0.000 1.060 903 V CA 2.036 64.339 62.300 0.004 0.000 1.042 903 V CB -1.682 30.211 31.823 0.116 0.000 0.650 903 V HN 0.213 nan 8.190 nan 0.000 0.450 904 P HA -0.107 nan 4.420 nan 0.000 0.222 904 P C 1.479 178.695 177.300 -0.140 0.000 1.147 904 P CA 1.150 64.136 63.100 -0.190 0.000 0.790 904 P CB -0.052 31.583 31.700 -0.108 0.000 0.780 905 K N -0.763 119.593 120.400 -0.072 0.000 2.148 905 K HA -0.059 4.116 4.320 -0.242 0.000 0.204 905 K C 2.030 178.537 176.600 -0.155 0.000 1.050 905 K CA 0.942 57.178 56.287 -0.086 0.000 0.942 905 K CB -0.505 31.976 32.500 -0.032 0.000 0.724 905 K HN 0.213 nan 8.250 nan 0.000 0.446 906 I N 0.919 121.378 120.570 -0.185 0.000 2.333 906 I HA -0.204 3.821 4.170 -0.242 0.000 0.246 906 I C 1.770 177.795 176.117 -0.154 0.000 1.106 906 I CA 0.978 62.154 61.300 -0.205 0.000 1.411 906 I CB 0.146 37.987 38.000 -0.264 0.000 1.082 906 I HN 0.078 nan 8.210 nan 0.000 0.420 907 L N 0.585 121.703 121.223 -0.175 0.000 2.201 907 L HA -0.134 4.061 4.340 -0.242 0.000 0.212 907 L C 2.367 179.153 176.870 -0.139 0.000 1.105 907 L CA 1.420 56.163 54.840 -0.161 0.000 0.775 907 L CB -0.663 41.235 42.059 -0.268 0.000 0.913 907 L HN 0.414 nan 8.230 nan 0.000 0.440 908 S N -1.043 114.573 115.700 -0.141 0.000 2.605 908 S HA 0.210 4.535 4.470 -0.242 0.000 0.217 908 S C 1.461 176.011 174.600 -0.083 0.000 0.958 908 S CA 0.274 58.411 58.200 -0.105 0.000 0.919 908 S CB 0.481 63.621 63.200 -0.099 0.000 0.780 908 S HN 0.524 nan 8.310 nan 0.000 0.507 909 G N 1.599 110.346 108.800 -0.089 0.000 2.159 909 G HA2 -0.297 3.517 3.960 -0.242 0.000 0.256 909 G HA3 -0.297 3.517 3.960 -0.242 0.000 0.256 909 G C 0.714 175.560 174.900 -0.090 0.000 0.977 909 G CA 0.520 45.574 45.100 -0.077 0.000 0.652 909 G HN 0.564 nan 8.290 nan 0.000 0.531 910 K N -0.882 119.452 120.400 -0.109 0.000 2.305 910 K HA 0.349 4.523 4.320 -0.242 0.000 0.199 910 K C 0.697 177.193 176.600 -0.173 0.000 1.047 910 K CA 0.991 57.208 56.287 -0.117 0.000 0.976 910 K CB 0.644 33.084 32.500 -0.099 0.000 0.765 910 K HN 0.305 nan 8.250 nan 0.000 0.474 911 V N 1.643 121.417 119.914 -0.232 0.000 2.531 911 V HA 0.300 4.275 4.120 -0.242 0.000 0.301 911 V C -0.707 175.239 176.094 -0.247 0.000 1.034 911 V CA -0.942 61.148 62.300 -0.349 0.000 0.865 911 V CB 1.737 33.158 31.823 -0.670 0.000 0.995 911 V HN 0.025 nan 8.190 nan 0.000 0.424 912 K N 5.108 125.388 120.400 -0.201 0.000 2.477 912 K HA 0.666 4.840 4.320 -0.242 0.000 0.255 912 K C -2.958 173.569 176.600 -0.122 0.000 0.952 912 K CA -2.018 54.198 56.287 -0.118 0.000 0.826 912 K CB 3.010 35.476 32.500 -0.057 0.000 1.331 912 K HN 0.343 nan 8.250 nan 0.000 0.437 913 P HA 0.170 nan 4.420 nan 0.000 0.274 913 P C -0.839 176.321 177.300 -0.232 0.000 1.237 913 P CA -0.168 62.788 63.100 -0.240 0.000 0.793 913 P CB 0.508 31.941 31.700 -0.446 0.000 0.977 914 I N 2.307 122.720 120.570 -0.261 0.000 2.306 914 I HA 0.230 4.255 4.170 -0.242 0.000 0.288 914 I C -0.168 175.742 176.117 -0.345 0.000 1.036 914 I CA -0.473 60.700 61.300 -0.213 0.000 1.221 914 I CB 0.050 37.948 38.000 -0.171 0.000 1.385 914 I HN 0.294 nan 8.210 nan 0.000 0.472 915 Y N 4.797 124.996 120.300 -0.168 0.000 2.320 915 Y HA 0.244 4.647 4.550 -0.245 0.000 0.324 915 Y C 0.711 176.479 175.900 -0.221 0.000 1.190 915 Y CA -0.092 57.927 58.100 -0.135 0.000 1.215 915 Y CB 1.077 39.521 38.460 -0.026 0.000 1.221 915 Y HN 0.423 nan 8.280 nan 0.000 0.486 916 F N -0.673 119.336 119.950 0.098 0.000 2.262 916 F HA -0.014 4.368 4.527 -0.242 0.000 0.292 916 F C 1.032 176.694 175.800 -0.231 0.000 1.081 916 F CA 0.763 58.697 58.000 -0.109 0.000 1.355 916 F CB 0.186 39.032 39.000 -0.257 0.000 1.069 916 F HN 0.444 nan 8.300 nan 0.000 0.506 917 H N -0.739 118.497 119.070 0.278 0.000 2.567 917 H HA 0.281 4.696 4.556 -0.235 0.000 0.345 917 H C -0.292 175.081 175.328 0.074 0.000 1.169 917 H CA -0.555 55.586 56.048 0.155 0.000 1.227 917 H CB 1.129 30.949 29.762 0.097 0.000 1.607 917 H HN -0.218 nan 8.280 nan 0.000 0.534 918 T N 2.657 117.300 114.554 0.148 0.000 2.738 918 T HA 0.529 4.733 4.350 -0.242 0.000 0.294 918 T C 0.599 175.267 174.700 -0.053 0.000 0.914 918 T CA -0.156 61.955 62.100 0.019 0.000 1.052 918 T CB 0.275 69.160 68.868 0.028 0.000 0.897 918 T HN 0.804 nan 8.240 nan 0.000 0.522 919 Q N 0.000 119.670 119.800 -0.216 0.000 2.315 919 Q HA 0.000 4.195 4.340 -0.242 0.000 0.214 919 Q CA 0.000 55.649 55.803 -0.256 0.000 1.022 919 Q CB 0.000 28.663 28.738 -0.126 0.000 1.108 919 Q HN 0.000 nan 8.270 nan 0.000 0.481