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 2r2p_1_A DATA FIRST_RESID 662 DATA SEQUENCE AVHEFAKEIE ASCITIERVI GAGEFGEVCS GRLKLPGKRE LPVAIKTLKV DATA SEQUENCE GYTEKQRRDF LGEASIMGQF DHPNIIHLEG VVTKSKPVMI VTEYMENGSL DATA SEQUENCE DTFLKKNDGQ FTVIQLVGML RGISAGMKYL SDMGYVHRDL AARNILINSN DATA SEQUENCE LVCKVSDFGL SRVLEDDPXA AYTTRXGKIP IRWTAPEAIA FRKFTSASDV DATA SEQUENCE WSYGIVMWEV VSYGERPYWE MTNQDVIKAV EEGYRLPSPM DCPAALYQLM DATA SEQUENCE LDCWQKERNS RPKFDEIVNM LDKLIRNPAH HHHHH 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 662 A HA 0.000 nan 4.320 nan 0.000 0.244 662 A C 0.000 177.580 177.584 -0.007 0.000 1.274 662 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 662 A CB 0.000 19.002 19.000 0.002 0.000 0.831 663 V N 1.227 121.085 119.914 -0.093 0.000 2.970 663 V HA -0.097 4.020 4.120 -0.006 0.000 0.260 663 V C 1.940 177.954 176.094 -0.133 0.000 1.100 663 V CA 2.333 64.564 62.300 -0.115 0.000 1.122 663 V CB -0.960 30.726 31.823 -0.228 0.000 0.721 663 V HN 0.632 nan 8.190 nan 0.000 0.483 664 H N 0.480 119.518 119.070 -0.053 0.000 2.524 664 H HA 0.076 4.628 4.556 -0.006 0.000 0.282 664 H C 2.288 177.520 175.328 -0.160 0.000 1.016 664 H CA 1.313 57.311 56.048 -0.084 0.000 1.270 664 H CB -0.188 29.531 29.762 -0.072 0.000 1.394 664 H HN 0.747 nan 8.280 nan 0.000 0.568 665 E N 0.563 120.659 120.200 -0.173 0.000 2.347 665 E HA -0.054 4.293 4.350 -0.006 0.000 0.196 665 E C 1.082 177.228 176.600 -0.757 0.000 1.008 665 E CA 0.875 56.961 56.400 -0.523 0.000 0.852 665 E CB -0.429 28.795 29.700 -0.794 0.000 0.783 665 E HN 0.424 nan 8.360 nan 0.000 0.505 666 F N -1.643 118.268 119.950 -0.064 0.000 2.880 666 F HA 0.589 5.113 4.527 -0.005 0.000 0.346 666 F C 0.850 176.580 175.800 -0.117 0.000 1.054 666 F CA -0.201 57.734 58.000 -0.108 0.000 1.151 666 F CB 1.103 40.002 39.000 -0.167 0.000 1.066 666 F HN 0.257 nan 8.300 nan 0.000 0.566 667 A N 0.523 123.372 122.820 0.047 0.000 2.371 667 A HA 0.580 4.897 4.320 -0.006 0.000 0.311 667 A C -0.580 177.036 177.584 0.054 0.000 1.068 667 A CA -0.742 51.296 52.037 0.002 0.000 0.744 667 A CB 1.154 20.120 19.000 -0.057 0.000 1.239 667 A HN -0.139 nan 8.150 nan 0.000 0.435 668 K N 1.813 122.232 120.400 0.031 0.000 2.322 668 K HA 0.264 4.581 4.320 -0.006 0.000 0.283 668 K C -0.040 176.607 176.600 0.078 0.000 1.042 668 K CA -0.134 56.181 56.287 0.048 0.000 0.958 668 K CB 0.876 33.387 32.500 0.019 0.000 0.984 668 K HN 0.897 nan 8.250 nan 0.000 0.473 669 E N 3.590 123.854 120.200 0.108 0.000 2.324 669 E HA 0.168 4.514 4.350 -0.006 0.000 0.271 669 E C -0.451 176.175 176.600 0.044 0.000 1.028 669 E CA 0.245 56.709 56.400 0.108 0.000 0.890 669 E CB 0.127 29.862 29.700 0.058 0.000 1.004 669 E HN 0.600 nan 8.360 nan 0.000 0.431 670 I N 4.141 124.738 120.570 0.046 0.000 2.336 670 I HA 0.182 4.349 4.170 -0.006 0.000 0.292 670 I C 0.443 176.576 176.117 0.027 0.000 0.991 670 I CA -0.801 60.517 61.300 0.030 0.000 1.227 670 I CB 1.425 39.442 38.000 0.029 0.000 1.366 670 I HN 0.515 nan 8.210 nan 0.000 0.466 671 E N 3.916 124.127 120.200 0.018 0.000 2.480 671 E HA -0.021 4.326 4.350 -0.006 0.000 0.258 671 E C 0.971 177.583 176.600 0.019 0.000 0.984 671 E CA -0.008 56.401 56.400 0.015 0.000 0.930 671 E CB 1.017 30.723 29.700 0.009 0.000 0.936 671 E HN 0.786 nan 8.360 nan 0.000 0.466 672 A N 3.371 126.204 122.820 0.022 0.000 1.917 672 A HA -0.254 4.062 4.320 -0.006 0.000 0.219 672 A C 2.148 179.743 177.584 0.019 0.000 1.182 672 A CA 2.046 54.097 52.037 0.024 0.000 0.633 672 A CB -0.648 18.367 19.000 0.025 0.000 0.819 672 A HN 0.705 nan 8.150 nan 0.000 0.448 673 S N -1.064 114.645 115.700 0.015 0.000 2.462 673 S HA -0.210 4.256 4.470 -0.006 0.000 0.243 673 S C 1.634 176.241 174.600 0.011 0.000 1.003 673 S CA 1.435 59.642 58.200 0.012 0.000 0.970 673 S CB -1.349 61.856 63.200 0.009 0.000 0.762 673 S HN 0.588 nan 8.310 nan 0.000 0.510 674 C N 0.517 119.825 119.300 0.013 0.000 2.539 674 C HA 0.460 4.917 4.460 -0.006 0.000 0.268 674 C C 0.797 175.795 174.990 0.014 0.000 1.395 674 C CA -0.672 58.353 59.018 0.012 0.000 1.757 674 C CB -1.325 26.423 27.740 0.013 0.000 1.851 674 C HN 0.508 nan 8.230 nan 0.000 0.545 675 I N 1.437 122.018 120.570 0.017 0.000 2.336 675 I HA 0.304 4.471 4.170 -0.006 0.000 0.292 675 I C 0.508 176.634 176.117 0.015 0.000 0.991 675 I CA 0.516 61.827 61.300 0.019 0.000 1.227 675 I CB 1.281 39.298 38.000 0.028 0.000 1.366 675 I HN 0.126 nan 8.210 nan 0.000 0.466 676 T N 4.577 119.137 114.554 0.010 0.000 2.824 676 T HA 0.663 5.009 4.350 -0.006 0.000 0.282 676 T C -0.340 174.364 174.700 0.007 0.000 0.993 676 T CA -0.659 61.446 62.100 0.008 0.000 0.967 676 T CB 0.942 69.811 68.868 0.002 0.000 0.960 676 T HN 0.281 nan 8.240 nan 0.000 0.441 677 I N 3.364 123.942 120.570 0.012 0.000 2.396 677 I HA 0.218 4.385 4.170 -0.006 0.000 0.289 677 I C 1.535 177.656 176.117 0.007 0.000 1.056 677 I CA -0.375 60.935 61.300 0.016 0.000 1.365 677 I CB 1.368 39.383 38.000 0.025 0.000 1.407 677 I HN 0.907 nan 8.210 nan 0.000 0.509 678 E N 6.524 126.723 120.200 -0.003 0.000 2.030 678 E HA 0.052 4.398 4.350 -0.006 0.000 0.189 678 E C 0.494 177.097 176.600 0.005 0.000 0.974 678 E CA 1.032 57.425 56.400 -0.011 0.000 0.807 678 E CB 0.447 30.122 29.700 -0.042 0.000 0.771 678 E HN 0.553 nan 8.360 nan 0.000 0.451 679 R N -1.030 119.480 120.500 0.017 0.000 2.680 679 R HA 0.435 4.771 4.340 -0.006 0.000 0.269 679 R C -1.834 174.495 176.300 0.048 0.000 1.026 679 R CA -0.715 55.404 56.100 0.031 0.000 0.889 679 R CB 2.090 32.411 30.300 0.034 0.000 1.241 679 R HN 0.013 nan 8.270 nan 0.000 0.463 680 V N 5.307 125.249 119.914 0.047 0.000 2.461 680 V HA 0.222 4.339 4.120 -0.006 0.000 0.275 680 V C 1.031 177.160 176.094 0.059 0.000 1.047 680 V CA -0.007 62.325 62.300 0.053 0.000 0.955 680 V CB 1.214 33.063 31.823 0.043 0.000 0.988 680 V HN 0.748 nan 8.190 nan 0.000 0.471 681 I N 1.616 122.229 120.570 0.071 0.000 4.288 681 I HA 0.732 4.899 4.170 -0.006 0.000 0.331 681 I C 0.697 176.850 176.117 0.060 0.000 1.322 681 I CA 0.225 61.570 61.300 0.075 0.000 1.149 681 I CB 0.766 38.829 38.000 0.106 0.000 1.112 681 I HN 0.641 nan 8.210 nan 0.000 0.403 682 G N 1.140 109.974 108.800 0.056 0.000 2.489 682 G HA2 0.709 4.665 3.960 -0.006 0.000 0.305 682 G HA3 0.709 4.665 3.960 -0.006 0.000 0.305 682 G C -2.110 172.816 174.900 0.043 0.000 1.311 682 G CA -0.200 44.927 45.100 0.045 0.000 0.813 682 G HN 0.347 nan 8.290 nan 0.000 0.480 683 A N -0.816 122.024 122.820 0.034 0.000 2.359 683 A HA 0.894 5.210 4.320 -0.006 0.000 0.303 683 A C 0.385 177.982 177.584 0.022 0.000 1.066 683 A CA 0.326 52.381 52.037 0.030 0.000 0.730 683 A CB 1.346 20.356 19.000 0.018 0.000 1.211 683 A HN 1.875 nan 8.150 nan 0.000 0.439 684 G N -0.315 108.507 108.800 0.037 0.000 2.531 684 G HA2 0.417 4.374 3.960 -0.006 0.000 0.281 684 G HA3 0.417 4.374 3.960 -0.006 0.000 0.281 684 G C 0.580 175.454 174.900 -0.043 0.000 1.382 684 G CA 0.097 45.209 45.100 0.021 0.000 1.045 684 G HN 0.776 nan 8.290 nan 0.000 0.533 685 E N -1.184 118.930 120.200 -0.143 0.000 2.150 685 E HA -0.059 4.288 4.350 -0.006 0.000 0.193 685 E C 1.240 177.592 176.600 -0.413 0.000 0.985 685 E CA 0.874 57.057 56.400 -0.363 0.000 0.814 685 E CB -0.054 29.259 29.700 -0.644 0.000 0.752 685 E HN 0.372 nan 8.360 nan 0.000 0.466 686 F N -0.550 119.427 119.950 0.045 0.000 2.664 686 F HA 0.342 4.866 4.527 -0.006 0.000 0.303 686 F C 0.956 176.685 175.800 -0.119 0.000 1.092 686 F CA 0.480 58.462 58.000 -0.029 0.000 1.305 686 F CB 1.248 40.258 39.000 0.016 0.000 1.054 686 F HN 0.081 nan 8.300 nan 0.000 0.565 687 G N -0.156 108.684 108.800 0.068 0.000 2.260 687 G HA2 -0.031 3.925 3.960 -0.006 0.000 0.250 687 G HA3 -0.031 3.925 3.960 -0.006 0.000 0.250 687 G C -1.125 173.804 174.900 0.048 0.000 1.340 687 G CA -1.155 43.962 45.100 0.028 0.000 1.056 687 G HN 0.035 nan 8.290 nan 0.000 0.471 688 E N -1.000 119.225 120.200 0.042 0.000 2.373 688 E HA 0.500 4.847 4.350 -0.006 0.000 0.263 688 E C -0.255 176.397 176.600 0.086 0.000 1.073 688 E CA -0.354 56.079 56.400 0.055 0.000 0.894 688 E CB 1.850 31.577 29.700 0.045 0.000 1.008 688 E HN 0.416 nan 8.360 nan 0.000 0.420 689 V N 2.215 122.180 119.914 0.084 0.000 2.513 689 V HA 0.349 4.466 4.120 -0.006 0.000 0.299 689 V C -0.436 175.713 176.094 0.091 0.000 1.035 689 V CA -0.690 61.669 62.300 0.098 0.000 0.889 689 V CB 1.352 33.228 31.823 0.089 0.000 0.988 689 V HN 0.824 nan 8.190 nan 0.000 0.440 690 C N 2.392 121.753 119.300 0.102 0.000 2.802 690 C HA 0.718 5.175 4.460 -0.006 0.000 0.307 690 C C 0.384 175.451 174.990 0.129 0.000 1.222 690 C CA -0.953 58.124 59.018 0.098 0.000 1.580 690 C CB 1.979 29.765 27.740 0.076 0.000 2.119 690 C HN 0.921 nan 8.230 nan 0.000 0.479 691 S N 0.956 116.732 115.700 0.128 0.000 2.537 691 S HA 0.828 5.295 4.470 -0.006 0.000 0.275 691 S C -0.114 174.499 174.600 0.021 0.000 1.272 691 S CA -0.048 58.221 58.200 0.115 0.000 1.050 691 S CB 1.243 64.496 63.200 0.089 0.000 0.961 691 S HN 1.389 nan 8.310 nan 0.000 0.496 692 G N 1.664 110.457 108.800 -0.011 0.000 2.788 692 G HA2 0.639 4.596 3.960 -0.006 0.000 0.293 692 G HA3 0.639 4.596 3.960 -0.006 0.000 0.293 692 G C -1.571 173.300 174.900 -0.049 0.000 1.392 692 G CA -1.186 43.902 45.100 -0.020 0.000 0.810 692 G HN 0.720 nan 8.290 nan 0.000 0.508 693 R N -0.681 119.802 120.500 -0.029 0.000 2.494 693 R HA 0.541 4.878 4.340 -0.006 0.000 0.305 693 R C -1.351 174.947 176.300 -0.005 0.000 0.959 693 R CA -0.670 55.413 56.100 -0.028 0.000 0.864 693 R CB 2.090 32.371 30.300 -0.032 0.000 1.159 693 R HN 0.362 nan 8.270 nan 0.000 0.446 694 L N 3.122 124.346 121.223 0.002 0.000 2.305 694 L HA 0.438 4.775 4.340 -0.006 0.000 0.284 694 L C -0.952 175.923 176.870 0.009 0.000 1.013 694 L CA -0.508 54.340 54.840 0.013 0.000 0.819 694 L CB 1.148 43.223 42.059 0.026 0.000 1.227 694 L HN 0.327 nan 8.230 nan 0.000 0.417 695 K N 5.277 125.682 120.400 0.008 0.000 2.281 695 K HA 0.605 4.922 4.320 -0.006 0.000 0.272 695 K C -1.488 175.117 176.600 0.008 0.000 1.048 695 K CA -0.131 56.159 56.287 0.005 0.000 0.898 695 K CB 0.399 32.901 32.500 0.003 0.000 1.128 695 K HN 0.716 nan 8.250 nan 0.000 0.460 696 L N 5.942 127.170 121.223 0.008 0.000 2.334 696 L HA 0.592 4.929 4.340 -0.006 0.000 0.272 696 L C -2.002 174.871 176.870 0.005 0.000 1.020 696 L CA -2.568 52.278 54.840 0.009 0.000 0.812 696 L CB 1.598 43.664 42.059 0.013 0.000 1.264 696 L HN 0.568 nan 8.230 nan 0.000 0.439 697 P HA 0.167 nan 4.420 nan 0.000 0.271 697 P C 0.645 177.945 177.300 0.001 0.000 1.216 697 P CA 0.318 63.419 63.100 0.002 0.000 0.771 697 P CB 0.932 32.632 31.700 0.001 0.000 0.864 698 G N 1.076 109.875 108.800 -0.001 0.000 2.199 698 G HA2 -0.205 3.752 3.960 -0.006 0.000 0.254 698 G HA3 -0.205 3.752 3.960 -0.006 0.000 0.254 698 G C 0.022 174.920 174.900 -0.002 0.000 0.982 698 G CA 0.509 45.608 45.100 -0.002 0.000 0.632 698 G HN 0.787 nan 8.290 nan 0.000 0.529 699 K N -0.432 119.967 120.400 -0.002 0.000 2.439 699 K HA 0.740 5.056 4.320 -0.006 0.000 0.260 699 K C 0.002 176.601 176.600 -0.003 0.000 1.032 699 K CA -1.266 55.019 56.287 -0.003 0.000 0.882 699 K CB 1.361 33.859 32.500 -0.004 0.000 1.420 699 K HN 0.176 nan 8.250 nan 0.000 0.455 700 R N 1.120 121.617 120.500 -0.005 0.000 2.734 700 R HA 0.054 4.391 4.340 -0.006 0.000 0.266 700 R C -0.389 175.907 176.300 -0.006 0.000 1.044 700 R CA -0.161 55.935 56.100 -0.006 0.000 1.128 700 R CB 0.023 30.319 30.300 -0.008 0.000 1.010 700 R HN 0.532 nan 8.270 nan 0.000 0.461 701 E N 0.988 121.183 120.200 -0.009 0.000 2.529 701 E HA -0.073 4.273 4.350 -0.006 0.000 0.259 701 E C -0.681 175.911 176.600 -0.013 0.000 0.966 701 E CA 0.054 56.448 56.400 -0.011 0.000 0.937 701 E CB 0.386 30.076 29.700 -0.017 0.000 0.923 701 E HN 0.186 nan 8.360 nan 0.000 0.468 702 L N 6.574 127.793 121.223 -0.006 0.000 2.275 702 L HA 0.358 4.695 4.340 -0.006 0.000 0.288 702 L C -2.389 174.474 176.870 -0.011 0.000 1.046 702 L CA -2.162 52.678 54.840 -0.000 0.000 0.805 702 L CB 0.892 42.962 42.059 0.019 0.000 1.193 702 L HN 0.326 nan 8.230 nan 0.000 0.426 703 P HA 0.220 nan 4.420 nan 0.000 0.276 703 P C -1.279 176.034 177.300 0.021 0.000 1.235 703 P CA -0.073 62.972 63.100 -0.091 0.000 0.772 703 P CB 1.096 32.678 31.700 -0.197 0.000 0.871 704 V N -0.315 119.617 119.914 0.030 0.000 3.078 704 V HA 0.898 5.014 4.120 -0.006 0.000 0.311 704 V C -0.539 175.685 176.094 0.217 0.000 1.138 704 V CA -1.641 60.740 62.300 0.135 0.000 1.007 704 V CB 1.668 33.541 31.823 0.085 0.000 1.045 704 V HN 0.596 nan 8.190 nan 0.000 0.432 705 A N 3.218 126.178 122.820 0.234 0.000 2.290 705 A HA 0.883 5.199 4.320 -0.006 0.000 0.310 705 A C -0.484 177.177 177.584 0.129 0.000 1.202 705 A CA -0.541 51.619 52.037 0.206 0.000 0.837 705 A CB 0.222 19.311 19.000 0.149 0.000 1.139 705 A HN 0.882 nan 8.150 nan 0.000 0.509 706 I N 2.658 123.302 120.570 0.123 0.000 2.382 706 I HA 0.250 4.416 4.170 -0.006 0.000 0.286 706 I C -0.111 176.086 176.117 0.132 0.000 1.002 706 I CA -0.301 61.065 61.300 0.109 0.000 1.135 706 I CB 1.807 39.863 38.000 0.092 0.000 1.288 706 I HN 0.582 nan 8.210 nan 0.000 0.448 707 K N 4.821 125.321 120.400 0.166 0.000 2.248 707 K HA 0.395 4.711 4.320 -0.006 0.000 0.281 707 K C -0.009 176.804 176.600 0.355 0.000 1.054 707 K CA -0.408 56.038 56.287 0.266 0.000 0.903 707 K CB 1.395 34.087 32.500 0.321 0.000 1.077 707 K HN 0.646 nan 8.250 nan 0.000 0.474 708 T N 0.476 115.149 114.554 0.198 0.000 2.859 708 T HA 0.336 4.683 4.350 -0.006 0.000 0.281 708 T C -0.380 174.178 174.700 -0.237 0.000 1.005 708 T CA -1.013 61.114 62.100 0.045 0.000 1.025 708 T CB 0.957 69.842 68.868 0.028 0.000 0.977 708 T HN 0.263 nan 8.240 nan 0.000 0.458 709 L N 2.881 123.782 121.223 -0.536 0.000 2.283 709 L HA 0.567 4.903 4.340 -0.006 0.000 0.287 709 L C 0.672 177.408 176.870 -0.222 0.000 1.073 709 L CA 0.114 54.527 54.840 -0.712 0.000 0.822 709 L CB -0.622 40.809 42.059 -1.047 0.000 1.186 709 L HN 1.061 nan 8.230 nan 0.000 0.436 710 K N 4.252 124.599 120.400 -0.089 0.000 2.469 710 K HA 0.335 4.651 4.320 -0.006 0.000 0.274 710 K C 0.150 176.832 176.600 0.137 0.000 0.983 710 K CA 0.208 56.513 56.287 0.029 0.000 0.974 710 K CB -0.531 31.991 32.500 0.036 0.000 0.913 710 K HN 0.605 nan 8.250 nan 0.000 0.493 711 V N 1.236 121.207 119.914 0.094 0.000 2.928 711 V HA 0.336 4.453 4.120 -0.006 0.000 0.307 711 V C 1.924 178.022 176.094 0.006 0.000 1.105 711 V CA 1.054 63.395 62.300 0.068 0.000 1.223 711 V CB 0.216 32.049 31.823 0.017 0.000 0.930 711 V HN 1.802 nan 8.190 nan 0.000 0.499 712 G N 2.656 111.356 108.800 -0.166 0.000 2.153 712 G HA2 -0.277 3.680 3.960 -0.006 0.000 0.252 712 G HA3 -0.277 3.680 3.960 -0.006 0.000 0.252 712 G C -0.091 174.686 174.900 -0.205 0.000 0.994 712 G CA 0.351 45.313 45.100 -0.229 0.000 0.698 712 G HN 1.469 nan 8.290 nan 0.000 0.521 713 Y N 0.860 121.149 120.300 -0.018 0.000 2.652 713 Y HA 0.471 5.018 4.550 -0.006 0.000 0.344 713 Y C 1.111 177.013 175.900 0.003 0.000 1.254 713 Y CA -0.573 57.523 58.100 -0.007 0.000 1.480 713 Y CB -0.256 38.180 38.460 -0.040 0.000 1.345 713 Y HN 0.432 nan 8.280 nan 0.000 0.617 714 T N -0.434 114.240 114.554 0.200 0.000 2.868 714 T HA 0.119 4.465 4.350 -0.006 0.000 0.292 714 T C 0.725 175.581 174.700 0.260 0.000 1.028 714 T CA -0.650 61.540 62.100 0.150 0.000 1.059 714 T CB 1.099 70.035 68.868 0.115 0.000 0.991 714 T HN 0.766 nan 8.240 nan 0.000 0.531 715 E N 1.169 121.473 120.200 0.173 0.000 2.274 715 E HA -0.072 4.274 4.350 -0.006 0.000 0.194 715 E C 2.570 179.229 176.600 0.098 0.000 0.996 715 E CA 1.284 57.783 56.400 0.165 0.000 0.840 715 E CB -0.487 29.278 29.700 0.107 0.000 0.772 715 E HN 0.863 nan 8.360 nan 0.000 0.491 716 K N 1.243 121.698 120.400 0.092 0.000 2.025 716 K HA -0.151 4.165 4.320 -0.006 0.000 0.207 716 K C 1.967 178.606 176.600 0.065 0.000 1.049 716 K CA 1.411 57.742 56.287 0.073 0.000 0.933 716 K CB -0.847 31.704 32.500 0.085 0.000 0.714 716 K HN 0.148 nan 8.250 nan 0.000 0.438 717 Q N -0.735 119.133 119.800 0.114 0.000 2.135 717 Q HA -0.163 4.173 4.340 -0.006 0.000 0.204 717 Q C 2.498 178.363 176.000 -0.225 0.000 0.981 717 Q CA 1.680 57.535 55.803 0.088 0.000 0.856 717 Q CB -0.109 28.798 28.738 0.281 0.000 0.902 717 Q HN 0.623 nan 8.270 nan 0.000 0.425 718 R N 0.511 120.927 120.500 -0.140 0.000 2.070 718 R HA -0.221 4.116 4.340 -0.006 0.000 0.233 718 R C 2.592 178.799 176.300 -0.154 0.000 1.137 718 R CA 1.953 57.913 56.100 -0.232 0.000 0.945 718 R CB -0.266 29.907 30.300 -0.212 0.000 0.845 718 R HN 0.150 nan 8.270 nan 0.000 0.430 719 R N 1.364 121.806 120.500 -0.096 0.000 2.113 719 R HA -0.185 4.151 4.340 -0.006 0.000 0.244 719 R C 1.854 178.078 176.300 -0.126 0.000 1.142 719 R CA 2.196 58.247 56.100 -0.082 0.000 0.953 719 R CB -1.712 28.568 30.300 -0.033 0.000 0.860 719 R HN 0.498 nan 8.270 nan 0.000 0.438 720 D N -0.888 119.416 120.400 -0.160 0.000 2.183 720 D HA -0.050 4.586 4.640 -0.006 0.000 0.203 720 D C 1.688 177.765 176.300 -0.373 0.000 0.969 720 D CA 1.161 55.059 54.000 -0.172 0.000 0.842 720 D CB -0.415 40.389 40.800 0.007 0.000 0.957 720 D HN 0.462 nan 8.370 nan 0.000 0.484 721 F N 1.461 120.863 119.950 -0.914 0.000 2.060 721 F HA -0.079 4.444 4.527 -0.006 0.000 0.295 721 F C 2.027 177.600 175.800 -0.378 0.000 1.120 721 F CA 1.189 58.668 58.000 -0.869 0.000 1.205 721 F CB -0.390 38.070 39.000 -0.901 0.000 0.986 721 F HN -0.161 nan 8.300 nan 0.000 0.470 722 L N 0.076 121.095 121.223 -0.341 0.000 2.291 722 L HA -0.027 4.309 4.340 -0.006 0.000 0.214 722 L C 2.737 179.438 176.870 -0.281 0.000 1.120 722 L CA 0.814 55.440 54.840 -0.357 0.000 0.799 722 L CB -1.450 40.494 42.059 -0.192 0.000 0.925 722 L HN 0.385 nan 8.230 nan 0.000 0.446 723 G N -0.048 108.620 108.800 -0.221 0.000 2.491 723 G HA2 -0.346 3.610 3.960 -0.006 0.000 0.218 723 G HA3 -0.346 3.610 3.960 -0.006 0.000 0.218 723 G C 1.440 176.234 174.900 -0.177 0.000 1.180 723 G CA 0.950 45.954 45.100 -0.160 0.000 0.774 723 G HN 0.448 nan 8.290 nan 0.000 0.562 724 E N 0.479 120.568 120.200 -0.185 0.000 2.118 724 E HA -0.086 4.261 4.350 -0.006 0.000 0.195 724 E C 2.757 179.222 176.600 -0.225 0.000 0.992 724 E CA 0.959 57.271 56.400 -0.147 0.000 0.804 724 E CB -0.227 29.427 29.700 -0.076 0.000 0.741 724 E HN 0.381 nan 8.360 nan 0.000 0.458 725 A N 0.738 123.384 122.820 -0.290 0.000 1.930 725 A HA -0.147 4.170 4.320 -0.006 0.000 0.217 725 A C 2.263 179.685 177.584 -0.270 0.000 1.175 725 A CA 1.710 53.575 52.037 -0.287 0.000 0.627 725 A CB -0.463 18.348 19.000 -0.315 0.000 0.815 725 A HN 0.411 nan 8.150 nan 0.000 0.443 726 S N -0.442 115.112 115.700 -0.244 0.000 2.489 726 S HA 0.061 4.527 4.470 -0.006 0.000 0.228 726 S C 1.710 176.014 174.600 -0.494 0.000 0.995 726 S CA 0.928 58.991 58.200 -0.227 0.000 0.934 726 S CB -0.523 62.644 63.200 -0.054 0.000 0.771 726 S HN 0.489 nan 8.310 nan 0.000 0.522 727 I N 1.126 121.404 120.570 -0.486 0.000 2.277 727 I HA -0.080 4.086 4.170 -0.006 0.000 0.243 727 I C 2.719 178.205 176.117 -1.052 0.000 1.094 727 I CA 1.118 61.983 61.300 -0.724 0.000 1.393 727 I CB -0.323 37.395 38.000 -0.468 0.000 1.078 727 I HN 0.265 nan 8.210 nan 0.000 0.417 728 M N 0.403 119.567 119.600 -0.727 0.000 2.108 728 M HA -0.154 4.323 4.480 -0.006 0.000 0.261 728 M C 2.261 178.199 176.300 -0.604 0.000 1.066 728 M CA 2.039 56.940 55.300 -0.666 0.000 1.107 728 M CB -0.898 31.483 32.600 -0.365 0.000 1.356 728 M HN 0.367 nan 8.290 nan 0.000 0.406 729 G N -0.496 108.013 108.800 -0.486 0.000 2.509 729 G HA2 -0.179 3.778 3.960 -0.006 0.000 0.218 729 G HA3 -0.179 3.778 3.960 -0.006 0.000 0.218 729 G C 1.325 176.039 174.900 -0.310 0.000 1.124 729 G CA 0.242 45.164 45.100 -0.297 0.000 0.776 729 G HN 0.527 nan 8.290 nan 0.000 0.547 730 Q N -0.870 118.514 119.800 -0.693 0.000 2.378 730 Q HA 0.096 4.432 4.340 -0.006 0.000 0.205 730 Q C -0.278 175.500 176.000 -0.370 0.000 0.954 730 Q CA 0.202 55.616 55.803 -0.648 0.000 0.901 730 Q CB 0.178 28.304 28.738 -1.020 0.000 0.981 730 Q HN 0.460 nan 8.270 nan 0.000 0.483 731 F N 0.315 120.199 119.950 -0.109 0.000 2.450 731 F HA 0.330 4.853 4.527 -0.005 0.000 0.332 731 F C -0.094 175.715 175.800 0.014 0.000 1.093 731 F CA -2.109 55.924 58.000 0.055 0.000 1.003 731 F CB 1.150 40.132 39.000 -0.030 0.000 1.151 731 F HN -0.250 nan 8.300 nan 0.000 0.474 732 D N 1.415 121.935 120.400 0.200 0.000 2.346 732 D HA 0.260 4.896 4.640 -0.006 0.000 0.255 732 D C -1.629 174.562 176.300 -0.181 0.000 1.276 732 D CA -0.176 53.858 54.000 0.057 0.000 0.941 732 D CB 0.161 41.021 40.800 0.099 0.000 1.199 732 D HN 0.657 nan 8.370 nan 0.000 0.537 733 H N 2.306 121.192 119.070 -0.308 0.000 3.087 733 H HA 0.329 4.882 4.556 -0.006 0.000 0.348 733 H C -2.144 173.056 175.328 -0.213 0.000 1.092 733 H CA -1.316 54.469 56.048 -0.439 0.000 1.285 733 H CB 2.203 31.430 29.762 -0.892 0.000 1.875 733 H HN 0.022 nan 8.280 nan 0.000 0.512 734 P HA -0.050 nan 4.420 nan 0.000 0.228 734 P C -0.361 176.922 177.300 -0.028 0.000 1.151 734 P CA 0.898 63.876 63.100 -0.203 0.000 0.770 734 P CB 0.282 31.819 31.700 -0.271 0.000 0.786 735 N N -0.707 118.113 118.700 0.200 0.000 2.282 735 N HA 0.269 5.005 4.740 -0.006 0.000 0.240 735 N C -0.209 175.372 175.510 0.118 0.000 1.182 735 N CA -0.118 53.028 53.050 0.160 0.000 0.874 735 N CB 0.314 38.894 38.487 0.155 0.000 1.126 735 N HN 0.125 nan 8.380 nan 0.000 0.516 736 I N 0.857 121.508 120.570 0.135 0.000 2.498 736 I HA 0.288 4.455 4.170 -0.006 0.000 0.290 736 I C -0.417 175.795 176.117 0.159 0.000 1.032 736 I CA -0.986 60.397 61.300 0.138 0.000 1.073 736 I CB 1.959 39.998 38.000 0.064 0.000 1.251 736 I HN -0.096 nan 8.210 nan 0.000 0.426 737 I N 4.898 125.595 120.570 0.211 0.000 2.741 737 I HA -0.103 4.064 4.170 -0.006 0.000 0.288 737 I C 0.403 176.616 176.117 0.160 0.000 1.192 737 I CA 0.445 61.850 61.300 0.176 0.000 1.426 737 I CB -0.596 37.521 38.000 0.195 0.000 1.367 737 I HN 0.577 nan 8.210 nan 0.000 0.563 738 H N 6.262 125.358 119.070 0.043 0.000 2.580 738 H HA 0.381 4.934 4.556 -0.006 0.000 0.322 738 H C -0.734 174.600 175.328 0.010 0.000 1.082 738 H CA -0.559 55.499 56.048 0.017 0.000 1.383 738 H CB 1.059 30.824 29.762 0.005 0.000 1.450 738 H HN 0.471 nan 8.280 nan 0.000 0.505 739 L N 5.200 126.057 121.223 -0.610 0.000 2.265 739 L HA 0.185 4.521 4.340 -0.006 0.000 0.288 739 L C 0.803 177.347 176.870 -0.544 0.000 1.058 739 L CA 0.147 54.721 54.840 -0.443 0.000 0.809 739 L CB 0.904 42.767 42.059 -0.326 0.000 1.179 739 L HN 0.779 nan 8.230 nan 0.000 0.429 740 E N 3.705 123.788 120.200 -0.194 0.000 2.158 740 E HA 0.241 4.587 4.350 -0.006 0.000 0.191 740 E C 0.807 177.378 176.600 -0.048 0.000 0.982 740 E CA 0.811 57.187 56.400 -0.042 0.000 0.823 740 E CB 0.198 29.926 29.700 0.047 0.000 0.766 740 E HN 0.883 nan 8.360 nan 0.000 0.468 741 G N -0.229 108.530 108.800 -0.069 0.000 2.350 741 G HA2 0.175 4.132 3.960 -0.006 0.000 0.282 741 G HA3 0.175 4.132 3.960 -0.006 0.000 0.282 741 G C -1.164 173.710 174.900 -0.043 0.000 1.314 741 G CA -0.394 44.677 45.100 -0.047 0.000 0.915 741 G HN 0.249 nan 8.290 nan 0.000 0.499 742 V N -2.803 117.099 119.914 -0.020 0.000 3.040 742 V HA 0.923 5.039 4.120 -0.006 0.000 0.312 742 V C -0.374 175.738 176.094 0.031 0.000 1.115 742 V CA -1.118 61.169 62.300 -0.021 0.000 0.998 742 V CB 1.722 33.497 31.823 -0.081 0.000 1.042 742 V HN 1.277 nan 8.190 nan 0.000 0.433 743 V N 2.639 122.579 119.914 0.044 0.000 2.409 743 V HA 0.595 4.712 4.120 -0.006 0.000 0.291 743 V C 0.937 177.067 176.094 0.060 0.000 1.020 743 V CA 0.558 62.894 62.300 0.060 0.000 0.848 743 V CB 1.041 32.897 31.823 0.055 0.000 0.990 743 V HN 1.222 nan 8.190 nan 0.000 0.430 744 T N -0.002 114.599 114.554 0.077 0.000 2.966 744 T HA 0.126 4.472 4.350 -0.006 0.000 0.254 744 T C 1.154 175.901 174.700 0.079 0.000 0.961 744 T CA -0.337 61.802 62.100 0.065 0.000 0.915 744 T CB 0.182 69.077 68.868 0.045 0.000 1.186 744 T HN 0.352 nan 8.240 nan 0.000 0.505 745 K N 2.543 122.993 120.400 0.084 0.000 2.486 745 K HA 0.255 4.571 4.320 -0.006 0.000 0.194 745 K C 0.817 177.445 176.600 0.047 0.000 1.033 745 K CA 0.355 56.679 56.287 0.062 0.000 1.004 745 K CB 0.056 32.582 32.500 0.043 0.000 0.798 745 K HN 0.680 nan 8.250 nan 0.000 0.495 746 S N -1.236 114.492 115.700 0.048 0.000 2.705 746 S HA 0.706 5.172 4.470 -0.006 0.000 0.280 746 S C -0.563 174.066 174.600 0.048 0.000 1.174 746 S CA -1.083 57.143 58.200 0.044 0.000 0.823 746 S CB 1.697 64.918 63.200 0.035 0.000 1.162 746 S HN 0.055 nan 8.310 nan 0.000 0.487 747 K N 0.913 121.342 120.400 0.049 0.000 2.164 747 K HA 0.869 5.186 4.320 -0.006 0.000 0.258 747 K C -2.666 173.960 176.600 0.043 0.000 0.951 747 K CA -1.838 54.483 56.287 0.056 0.000 0.844 747 K CB -0.682 31.861 32.500 0.071 0.000 1.099 747 K HN 0.746 nan 8.250 nan 0.000 0.435 748 P HA 0.380 nan 4.420 nan 0.000 0.277 748 P C -0.573 176.741 177.300 0.023 0.000 1.240 748 P CA -0.557 62.562 63.100 0.032 0.000 0.798 748 P CB 0.969 32.681 31.700 0.019 0.000 0.979 749 V N 2.916 122.820 119.914 -0.016 0.000 2.521 749 V HA 0.117 4.233 4.120 -0.006 0.000 0.286 749 V C 0.723 176.882 176.094 0.110 0.000 1.034 749 V CA 0.498 62.805 62.300 0.011 0.000 1.045 749 V CB -0.154 31.616 31.823 -0.089 0.000 0.974 749 V HN 0.546 nan 8.190 nan 0.000 0.480 750 M N 5.639 125.341 119.600 0.170 0.000 2.591 750 M HA 0.629 5.106 4.480 -0.006 0.000 0.306 750 M C -1.043 175.349 176.300 0.153 0.000 1.190 750 M CA -0.391 55.036 55.300 0.211 0.000 0.889 750 M CB 2.672 35.341 32.600 0.115 0.000 1.728 750 M HN 0.377 nan 8.290 nan 0.000 0.458 751 I N 1.920 122.560 120.570 0.117 0.000 2.447 751 I HA 0.460 4.626 4.170 -0.006 0.000 0.287 751 I C -1.148 174.971 176.117 0.003 0.000 1.023 751 I CA -0.934 60.330 61.300 -0.060 0.000 1.083 751 I CB 1.917 39.745 38.000 -0.287 0.000 1.245 751 I HN 0.280 nan 8.210 nan 0.000 0.434 752 V N 4.984 124.892 119.914 -0.010 0.000 2.378 752 V HA 0.487 4.604 4.120 -0.006 0.000 0.288 752 V C 0.289 176.387 176.094 0.007 0.000 1.016 752 V CA -0.417 61.896 62.300 0.021 0.000 0.840 752 V CB 1.465 33.304 31.823 0.028 0.000 0.994 752 V HN 0.881 nan 8.190 nan 0.000 0.431 753 T N 0.908 115.485 114.554 0.038 0.000 2.927 753 T HA 0.647 4.993 4.350 -0.006 0.000 0.286 753 T C -0.162 174.601 174.700 0.104 0.000 1.040 753 T CA -0.844 61.284 62.100 0.045 0.000 1.010 753 T CB 1.810 70.704 68.868 0.043 0.000 1.177 753 T HN 0.795 nan 8.240 nan 0.000 0.546 754 E N 0.165 120.445 120.200 0.132 0.000 2.404 754 E HA 0.118 4.464 4.350 -0.006 0.000 0.261 754 E C -1.243 175.445 176.600 0.147 0.000 1.074 754 E CA -0.795 55.695 56.400 0.151 0.000 0.917 754 E CB 0.266 30.051 29.700 0.142 0.000 0.965 754 E HN 0.632 nan 8.360 nan 0.000 0.433 755 Y N 2.719 123.038 120.300 0.032 0.000 2.327 755 Y HA 0.206 4.752 4.550 -0.005 0.000 0.336 755 Y C -0.530 175.372 175.900 0.004 0.000 1.035 755 Y CA -0.818 57.294 58.100 0.019 0.000 1.165 755 Y CB 0.966 39.436 38.460 0.016 0.000 1.181 755 Y HN 0.450 nan 8.280 nan 0.000 0.494 756 M N 5.893 125.188 119.600 -0.508 0.000 2.044 756 M HA 0.194 4.670 4.480 -0.006 0.000 0.333 756 M C 0.573 176.535 176.300 -0.563 0.000 1.004 756 M CA -0.417 54.650 55.300 -0.388 0.000 0.954 756 M CB 1.284 33.736 32.600 -0.247 0.000 1.468 756 M HN 0.735 nan 8.290 nan 0.000 0.414 757 E N 1.449 121.462 120.200 -0.312 0.000 2.160 757 E HA -0.127 4.219 4.350 -0.006 0.000 0.195 757 E C 0.949 177.471 176.600 -0.130 0.000 0.991 757 E CA 1.287 57.608 56.400 -0.132 0.000 0.810 757 E CB 0.163 29.898 29.700 0.059 0.000 0.742 757 E HN 0.532 nan 8.360 nan 0.000 0.466 758 N N -0.281 118.295 118.700 -0.206 0.000 2.230 758 N HA 0.120 4.856 4.740 -0.006 0.000 0.202 758 N C 0.568 175.998 175.510 -0.135 0.000 1.119 758 N CA 0.739 53.673 53.050 -0.193 0.000 0.851 758 N CB 0.975 39.120 38.487 -0.571 0.000 0.990 758 N HN 0.178 nan 8.380 nan 0.000 0.497 759 G N 0.832 109.535 108.800 -0.162 0.000 2.564 759 G HA2 -0.291 3.666 3.960 -0.006 0.000 0.273 759 G HA3 -0.291 3.666 3.960 -0.006 0.000 0.273 759 G C -0.283 174.573 174.900 -0.074 0.000 1.242 759 G CA -0.222 44.816 45.100 -0.102 0.000 0.951 759 G HN 0.263 nan 8.290 nan 0.000 0.564 760 S N 0.043 115.736 115.700 -0.013 0.000 2.562 760 S HA 0.275 4.742 4.470 -0.006 0.000 0.281 760 S C 1.533 176.169 174.600 0.060 0.000 1.333 760 S CA 0.131 58.334 58.200 0.005 0.000 1.052 760 S CB 1.395 64.607 63.200 0.019 0.000 0.884 760 S HN 1.053 nan 8.310 nan 0.000 0.506 761 L N 3.423 124.669 121.223 0.039 0.000 2.017 761 L HA -0.126 4.210 4.340 -0.006 0.000 0.208 761 L C 2.211 179.177 176.870 0.161 0.000 1.073 761 L CA 2.040 56.937 54.840 0.094 0.000 0.745 761 L CB -0.823 41.254 42.059 0.031 0.000 0.894 761 L HN 0.859 nan 8.230 nan 0.000 0.432 762 D N -2.492 117.980 120.400 0.121 0.000 2.117 762 D HA -0.205 4.431 4.640 -0.006 0.000 0.197 762 D C 1.763 178.153 176.300 0.150 0.000 0.987 762 D CA 1.961 56.044 54.000 0.139 0.000 0.829 762 D CB -0.867 40.017 40.800 0.140 0.000 0.961 762 D HN 0.320 nan 8.370 nan 0.000 0.460 763 T N -0.057 114.584 114.554 0.145 0.000 2.737 763 T HA -0.084 4.262 4.350 -0.006 0.000 0.265 763 T C 1.486 176.290 174.700 0.173 0.000 1.038 763 T CA 1.071 63.254 62.100 0.139 0.000 1.144 763 T CB -0.647 68.293 68.868 0.120 0.000 0.866 763 T HN 0.181 nan 8.240 nan 0.000 0.434 764 F N 1.718 121.712 119.950 0.074 0.000 2.126 764 F HA -0.042 4.483 4.527 -0.004 0.000 0.299 764 F C 1.909 177.813 175.800 0.172 0.000 1.096 764 F CA 1.180 59.240 58.000 0.100 0.000 1.255 764 F CB -0.432 38.611 39.000 0.071 0.000 0.997 764 F HN 0.058 nan 8.300 nan 0.000 0.479 765 L N -0.111 121.200 121.223 0.147 0.000 2.156 765 L HA -0.181 4.156 4.340 -0.006 0.000 0.208 765 L C 2.410 179.389 176.870 0.182 0.000 1.095 765 L CA 1.206 56.159 54.840 0.188 0.000 0.770 765 L CB -0.678 41.509 42.059 0.214 0.000 0.914 765 L HN 0.119 nan 8.230 nan 0.000 0.439 766 K N 0.545 121.012 120.400 0.113 0.000 2.097 766 K HA -0.188 4.128 4.320 -0.006 0.000 0.206 766 K C 1.969 178.558 176.600 -0.017 0.000 1.049 766 K CA 1.313 57.641 56.287 0.068 0.000 0.933 766 K CB -0.035 32.511 32.500 0.076 0.000 0.717 766 K HN 0.271 nan 8.250 nan 0.000 0.442 767 K N 0.384 120.749 120.400 -0.058 0.000 2.365 767 K HA -0.011 4.306 4.320 -0.006 0.000 0.199 767 K C 0.543 177.031 176.600 -0.187 0.000 1.045 767 K CA 0.646 56.869 56.287 -0.107 0.000 0.962 767 K CB 0.174 32.613 32.500 -0.101 0.000 0.759 767 K HN 0.117 nan 8.250 nan 0.000 0.469 768 N N 1.423 119.988 118.700 -0.225 0.000 2.497 768 N HA 0.003 4.740 4.740 -0.006 0.000 0.284 768 N C -1.187 174.081 175.510 -0.403 0.000 1.459 768 N CA -0.163 52.688 53.050 -0.332 0.000 0.899 768 N CB 0.605 38.828 38.487 -0.440 0.000 1.316 768 N HN 0.075 nan 8.380 nan 0.000 0.500 769 D N 0.529 120.679 120.400 -0.417 0.000 2.570 769 D HA 0.150 4.786 4.640 -0.006 0.000 0.243 769 D C 1.366 177.104 176.300 -0.936 0.000 1.171 769 D CA 1.738 55.275 54.000 -0.772 0.000 0.879 769 D CB 0.103 40.663 40.800 -0.400 0.000 1.143 769 D HN 0.512 nan 8.370 nan 0.000 0.511 770 G N 3.470 111.297 108.800 -1.622 0.000 2.148 770 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.254 770 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.254 770 G C 1.032 175.660 174.900 -0.454 0.000 0.981 770 G CA 0.197 44.835 45.100 -0.770 0.000 0.670 770 G HN 0.540 nan 8.290 nan 0.000 0.528 771 Q N -1.251 118.212 119.800 -0.561 0.000 2.402 771 Q HA 0.286 4.622 4.340 -0.006 0.000 0.206 771 Q C 0.539 176.187 176.000 -0.588 0.000 0.919 771 Q CA 0.627 56.063 55.803 -0.612 0.000 0.923 771 Q CB 0.263 28.479 28.738 -0.870 0.000 1.048 771 Q HN 0.564 nan 8.270 nan 0.000 0.515 772 F N 0.736 120.766 119.950 0.133 0.000 2.470 772 F HA 0.271 4.795 4.527 -0.006 0.000 0.329 772 F C 1.133 176.981 175.800 0.080 0.000 1.072 772 F CA -1.239 56.831 58.000 0.116 0.000 0.989 772 F CB 0.769 39.851 39.000 0.136 0.000 1.193 772 F HN -0.255 nan 8.300 nan 0.000 0.481 773 T N -1.730 112.969 114.554 0.242 0.000 2.788 773 T HA 0.276 4.623 4.350 -0.006 0.000 0.287 773 T C 1.092 175.845 174.700 0.089 0.000 1.007 773 T CA -0.721 61.450 62.100 0.118 0.000 1.005 773 T CB 0.935 69.851 68.868 0.080 0.000 1.012 773 T HN 0.318 nan 8.240 nan 0.000 0.530 774 V N 1.168 121.102 119.914 0.033 0.000 2.343 774 V HA -0.127 3.989 4.120 -0.006 0.000 0.247 774 V C 2.625 178.686 176.094 -0.056 0.000 1.051 774 V CA 1.271 63.560 62.300 -0.018 0.000 1.036 774 V CB -0.928 30.875 31.823 -0.033 0.000 0.654 774 V HN 0.760 nan 8.190 nan 0.000 0.451 775 I N -0.058 120.464 120.570 -0.080 0.000 2.286 775 I HA -0.244 3.922 4.170 -0.006 0.000 0.248 775 I C 2.564 178.647 176.117 -0.057 0.000 1.115 775 I CA 1.587 62.818 61.300 -0.116 0.000 1.392 775 I CB -1.214 36.639 38.000 -0.246 0.000 1.065 775 I HN 0.454 nan 8.210 nan 0.000 0.418 776 Q N 0.053 119.843 119.800 -0.016 0.000 2.079 776 Q HA -0.117 4.219 4.340 -0.006 0.000 0.200 776 Q C 2.427 178.369 176.000 -0.097 0.000 0.974 776 Q CA 1.179 56.967 55.803 -0.026 0.000 0.840 776 Q CB 0.023 28.803 28.738 0.070 0.000 0.898 776 Q HN 0.472 nan 8.270 nan 0.000 0.430 777 L N -0.495 120.684 121.223 -0.073 0.000 2.095 777 L HA -0.107 4.229 4.340 -0.006 0.000 0.204 777 L C 2.274 179.084 176.870 -0.100 0.000 1.080 777 L CA 0.446 55.215 54.840 -0.118 0.000 0.759 777 L CB -0.282 41.710 42.059 -0.111 0.000 0.914 777 L HN 0.068 nan 8.230 nan 0.000 0.439 778 V N 0.448 120.315 119.914 -0.078 0.000 2.392 778 V HA -0.222 3.895 4.120 -0.006 0.000 0.249 778 V C 2.626 178.701 176.094 -0.031 0.000 1.059 778 V CA 1.974 64.240 62.300 -0.056 0.000 1.051 778 V CB -1.303 30.480 31.823 -0.066 0.000 0.658 778 V HN 0.578 nan 8.190 nan 0.000 0.455 779 G N -0.544 108.230 108.800 -0.043 0.000 2.421 779 G HA2 -0.280 3.676 3.960 -0.006 0.000 0.216 779 G HA3 -0.280 3.676 3.960 -0.006 0.000 0.216 779 G C 1.615 176.492 174.900 -0.038 0.000 1.171 779 G CA 1.174 46.255 45.100 -0.032 0.000 0.775 779 G HN 0.438 nan 8.290 nan 0.000 0.543 780 M N -0.094 119.463 119.600 -0.072 0.000 2.108 780 M HA 0.041 4.518 4.480 -0.006 0.000 0.261 780 M C 2.542 178.832 176.300 -0.017 0.000 1.066 780 M CA 1.154 56.410 55.300 -0.073 0.000 1.107 780 M CB -0.400 32.127 32.600 -0.123 0.000 1.356 780 M HN 0.125 nan 8.290 nan 0.000 0.406 781 L N -0.807 120.415 121.223 -0.002 0.000 2.201 781 L HA -0.142 4.195 4.340 -0.006 0.000 0.212 781 L C 2.756 179.732 176.870 0.178 0.000 1.105 781 L CA 0.679 55.570 54.840 0.085 0.000 0.775 781 L CB -0.622 41.462 42.059 0.041 0.000 0.913 781 L HN 0.305 nan 8.230 nan 0.000 0.440 782 R N 0.584 121.138 120.500 0.090 0.000 2.090 782 R HA -0.078 4.258 4.340 -0.006 0.000 0.228 782 R C 2.104 178.443 176.300 0.064 0.000 1.110 782 R CA 1.380 57.527 56.100 0.078 0.000 0.973 782 R CB -0.446 29.882 30.300 0.045 0.000 0.869 782 R HN 0.355 nan 8.270 nan 0.000 0.440 783 G N 1.348 110.175 108.800 0.046 0.000 2.433 783 G HA2 -0.220 3.737 3.960 -0.006 0.000 0.216 783 G HA3 -0.220 3.737 3.960 -0.006 0.000 0.216 783 G C 1.659 176.584 174.900 0.041 0.000 1.186 783 G CA 0.798 45.920 45.100 0.036 0.000 0.779 783 G HN 0.282 nan 8.290 nan 0.000 0.543 784 I N 1.841 122.450 120.570 0.064 0.000 2.163 784 I HA -0.247 3.919 4.170 -0.006 0.000 0.243 784 I C 3.178 179.302 176.117 0.011 0.000 1.085 784 I CA 1.748 63.094 61.300 0.077 0.000 1.347 784 I CB -0.233 37.878 38.000 0.185 0.000 1.044 784 I HN 0.353 nan 8.210 nan 0.000 0.408 785 S N 0.988 116.710 115.700 0.037 0.000 2.423 785 S HA -0.050 4.416 4.470 -0.006 0.000 0.231 785 S C 2.189 176.668 174.600 -0.201 0.000 1.014 785 S CA 0.656 58.723 58.200 -0.221 0.000 0.965 785 S CB -0.473 62.584 63.200 -0.237 0.000 0.785 785 S HN 0.399 nan 8.310 nan 0.000 0.495 786 A N 2.055 124.831 122.820 -0.073 0.000 1.877 786 A HA 0.218 4.534 4.320 -0.006 0.000 0.216 786 A C 2.404 179.863 177.584 -0.208 0.000 1.186 786 A CA 1.546 53.571 52.037 -0.020 0.000 0.620 786 A CB -1.749 17.326 19.000 0.126 0.000 0.822 786 A HN 0.643 nan 8.150 nan 0.000 0.443 787 G N -1.143 107.499 108.800 -0.264 0.000 2.402 787 G HA2 -0.161 3.795 3.960 -0.006 0.000 0.216 787 G HA3 -0.161 3.795 3.960 -0.006 0.000 0.216 787 G C 1.483 176.102 174.900 -0.469 0.000 1.162 787 G CA 1.225 46.017 45.100 -0.513 0.000 0.777 787 G HN 0.314 nan 8.290 nan 0.000 0.539 788 M N 0.573 119.854 119.600 -0.531 0.000 2.175 788 M HA 0.053 4.530 4.480 -0.006 0.000 0.264 788 M C 2.283 178.122 176.300 -0.768 0.000 1.063 788 M CA 0.998 55.795 55.300 -0.838 0.000 1.119 788 M CB -0.878 30.754 32.600 -1.614 0.000 1.377 788 M HN 0.278 nan 8.290 nan 0.000 0.415 789 K N -0.510 119.567 120.400 -0.538 0.000 2.009 789 K HA -0.244 4.073 4.320 -0.006 0.000 0.210 789 K C 2.184 178.695 176.600 -0.147 0.000 1.049 789 K CA 1.699 57.876 56.287 -0.183 0.000 0.929 789 K CB -0.452 32.024 32.500 -0.039 0.000 0.714 789 K HN 0.273 nan 8.250 nan 0.000 0.440 790 Y N 1.576 121.672 120.300 -0.339 0.000 2.128 790 Y HA -0.236 4.311 4.550 -0.006 0.000 0.284 790 Y C 2.031 177.757 175.900 -0.290 0.000 1.154 790 Y CA 1.517 59.434 58.100 -0.305 0.000 1.149 790 Y CB -0.303 37.837 38.460 -0.534 0.000 0.976 790 Y HN 0.050 nan 8.280 nan 0.000 0.505 791 L N -0.761 120.273 121.223 -0.314 0.000 2.013 791 L HA -0.311 4.026 4.340 -0.006 0.000 0.212 791 L C 2.815 179.580 176.870 -0.175 0.000 1.073 791 L CA 1.989 56.606 54.840 -0.372 0.000 0.753 791 L CB -0.918 40.960 42.059 -0.302 0.000 0.890 791 L HN 0.355 nan 8.230 nan 0.000 0.432 792 S N -0.195 115.432 115.700 -0.123 0.000 2.359 792 S HA -0.252 4.215 4.470 -0.006 0.000 0.222 792 S C 1.575 176.158 174.600 -0.027 0.000 1.038 792 S CA 1.998 60.202 58.200 0.007 0.000 1.051 792 S CB -0.232 63.039 63.200 0.119 0.000 0.944 792 S HN 0.425 nan 8.310 nan 0.000 0.433 793 D N 0.744 121.087 120.400 -0.095 0.000 2.190 793 D HA -0.068 4.569 4.640 -0.006 0.000 0.200 793 D C 1.736 177.958 176.300 -0.131 0.000 0.992 793 D CA 0.980 54.914 54.000 -0.110 0.000 0.854 793 D CB -0.236 40.471 40.800 -0.156 0.000 0.936 793 D HN 0.371 nan 8.370 nan 0.000 0.462 794 M N -0.997 118.487 119.600 -0.193 0.000 2.619 794 M HA 0.132 4.609 4.480 -0.006 0.000 0.251 794 M C 1.194 177.554 176.300 0.099 0.000 1.106 794 M CA 0.616 55.875 55.300 -0.069 0.000 1.086 794 M CB -0.348 32.209 32.600 -0.072 0.000 1.465 794 M HN 0.153 nan 8.290 nan 0.000 0.506 795 G N 0.323 109.148 108.800 0.041 0.000 2.132 795 G HA2 -0.264 3.693 3.960 -0.006 0.000 0.228 795 G HA3 -0.264 3.693 3.960 -0.006 0.000 0.228 795 G C -0.465 174.354 174.900 -0.135 0.000 1.000 795 G CA -0.291 44.788 45.100 -0.035 0.000 0.693 795 G HN 0.442 nan 8.290 nan 0.000 0.515 796 Y N -1.242 119.064 120.300 0.011 0.000 2.468 796 Y HA 0.641 5.188 4.550 -0.006 0.000 0.342 796 Y C 0.404 176.336 175.900 0.053 0.000 1.021 796 Y CA -1.024 57.097 58.100 0.036 0.000 1.079 796 Y CB 2.384 40.896 38.460 0.087 0.000 1.226 796 Y HN 0.101 nan 8.280 nan 0.000 0.460 797 V N 3.134 123.174 119.914 0.210 0.000 2.495 797 V HA 0.129 4.246 4.120 -0.006 0.000 0.298 797 V C 0.654 176.872 176.094 0.208 0.000 1.031 797 V CA -0.609 61.821 62.300 0.217 0.000 0.871 797 V CB 1.396 33.349 31.823 0.217 0.000 0.988 797 V HN 0.923 nan 8.190 nan 0.000 0.432 798 H N 4.380 123.539 119.070 0.148 0.000 2.317 798 H HA 0.042 4.595 4.556 -0.005 0.000 0.304 798 H C 1.530 176.879 175.328 0.034 0.000 1.067 798 H CA 2.018 58.126 56.048 0.099 0.000 1.352 798 H CB 0.430 30.230 29.762 0.063 0.000 1.398 798 H HN 0.731 nan 8.280 nan 0.000 0.510 799 R N -1.092 119.564 120.500 0.260 0.000 3.590 799 R HA -0.167 4.170 4.340 -0.006 0.000 0.463 799 R C -0.240 176.182 176.300 0.203 0.000 0.657 799 R CA 1.350 57.532 56.100 0.137 0.000 1.512 799 R CB -1.371 28.773 30.300 -0.260 0.000 2.154 799 R HN 0.312 nan 8.270 nan 0.000 0.409 800 D N 0.276 120.890 120.400 0.357 0.000 2.819 800 D HA 0.165 4.802 4.640 -0.006 0.000 0.326 800 D C -1.137 175.265 176.300 0.170 0.000 1.408 800 D CA -0.354 53.773 54.000 0.213 0.000 0.811 800 D CB 0.436 41.268 40.800 0.053 0.000 1.148 800 D HN 0.034 nan 8.370 nan 0.000 0.457 801 L N 1.573 122.879 121.223 0.138 0.000 2.325 801 L HA 0.669 5.005 4.340 -0.006 0.000 0.284 801 L C -0.568 176.286 176.870 -0.025 0.000 1.089 801 L CA 0.101 54.890 54.840 -0.086 0.000 0.836 801 L CB 0.416 42.469 42.059 -0.009 0.000 1.184 801 L HN 0.129 nan 8.230 nan 0.000 0.444 802 A N 3.886 126.603 122.820 -0.172 0.000 2.606 802 A HA 0.730 5.047 4.320 -0.006 0.000 0.293 802 A C 0.569 178.094 177.584 -0.099 0.000 1.082 802 A CA -0.135 51.755 52.037 -0.246 0.000 0.685 802 A CB 0.776 19.172 19.000 -1.006 0.000 1.284 802 A HN 0.920 nan 8.150 nan 0.000 0.408 803 A N 0.775 123.630 122.820 0.057 0.000 1.940 803 A HA -0.160 4.156 4.320 -0.006 0.000 0.219 803 A C 1.984 179.566 177.584 -0.004 0.000 1.176 803 A CA 2.027 54.097 52.037 0.055 0.000 0.631 803 A CB -0.552 18.531 19.000 0.138 0.000 0.814 803 A HN 1.037 nan 8.150 nan 0.000 0.446 804 R N -0.799 119.675 120.500 -0.044 0.000 2.237 804 R HA -0.034 4.303 4.340 -0.006 0.000 0.219 804 R C 0.075 176.316 176.300 -0.099 0.000 1.080 804 R CA 1.511 57.574 56.100 -0.062 0.000 0.995 804 R CB -0.411 29.838 30.300 -0.084 0.000 0.875 804 R HN 0.358 nan 8.270 nan 0.000 0.462 805 N N 0.725 119.341 118.700 -0.140 0.000 2.251 805 N HA 0.174 4.911 4.740 -0.006 0.000 0.217 805 N C -0.634 174.788 175.510 -0.147 0.000 1.124 805 N CA 0.083 53.047 53.050 -0.143 0.000 0.843 805 N CB 0.645 39.039 38.487 -0.154 0.000 1.024 805 N HN 0.154 nan 8.380 nan 0.000 0.501 806 I N 1.511 122.016 120.570 -0.108 0.000 2.404 806 I HA 0.351 4.518 4.170 -0.006 0.000 0.293 806 I C 0.244 176.313 176.117 -0.079 0.000 0.992 806 I CA -0.580 60.662 61.300 -0.096 0.000 1.149 806 I CB 1.587 39.546 38.000 -0.070 0.000 1.315 806 I HN -0.233 nan 8.210 nan 0.000 0.446 807 L N 6.389 127.560 121.223 -0.087 0.000 2.344 807 L HA 0.608 4.945 4.340 -0.006 0.000 0.272 807 L C -0.308 176.482 176.870 -0.132 0.000 1.035 807 L CA -0.654 54.124 54.840 -0.103 0.000 0.807 807 L CB 2.472 44.471 42.059 -0.101 0.000 1.237 807 L HN 0.480 nan 8.230 nan 0.000 0.442 808 I N 2.120 122.572 120.570 -0.196 0.000 2.533 808 I HA 0.330 4.496 4.170 -0.006 0.000 0.290 808 I C -0.777 175.153 176.117 -0.312 0.000 1.056 808 I CA -0.511 60.624 61.300 -0.274 0.000 1.057 808 I CB 1.708 39.471 38.000 -0.396 0.000 1.240 808 I HN 0.760 nan 8.210 nan 0.000 0.423 809 N N 3.814 122.368 118.700 -0.242 0.000 2.566 809 N HA 0.225 4.962 4.740 -0.006 0.000 0.299 809 N C 0.691 176.091 175.510 -0.183 0.000 1.277 809 N CA 0.024 52.962 53.050 -0.187 0.000 0.965 809 N CB 0.422 38.846 38.487 -0.106 0.000 1.142 809 N HN 0.517 nan 8.380 nan 0.000 0.596 810 S N -1.589 114.058 115.700 -0.088 0.000 2.481 810 S HA -0.047 4.419 4.470 -0.006 0.000 0.231 810 S C 0.546 175.126 174.600 -0.034 0.000 0.996 810 S CA 0.593 58.767 58.200 -0.044 0.000 0.942 810 S CB -0.894 62.313 63.200 0.013 0.000 0.768 810 S HN 0.654 nan 8.310 nan 0.000 0.520 811 N N 1.350 120.019 118.700 -0.052 0.000 2.322 811 N HA 0.430 5.166 4.740 -0.006 0.000 0.194 811 N C -0.119 175.351 175.510 -0.067 0.000 1.126 811 N CA 0.197 53.223 53.050 -0.039 0.000 0.845 811 N CB -0.057 38.411 38.487 -0.032 0.000 0.976 811 N HN 0.230 nan 8.380 nan 0.000 0.475 812 L N -1.184 119.964 121.223 -0.126 0.000 4.291 812 L HA -0.190 4.147 4.340 -0.006 0.000 0.413 812 L C -0.704 176.069 176.870 -0.162 0.000 1.162 812 L CA -0.152 54.574 54.840 -0.189 0.000 0.961 812 L CB -2.199 39.763 42.059 -0.163 0.000 2.095 812 L HN -0.018 nan 8.230 nan 0.000 0.838 813 V N 0.456 120.292 119.914 -0.129 0.000 2.508 813 V HA 0.106 4.223 4.120 -0.006 0.000 0.281 813 V C 0.865 176.893 176.094 -0.110 0.000 1.041 813 V CA -0.017 62.224 62.300 -0.098 0.000 1.016 813 V CB 1.317 33.097 31.823 -0.072 0.000 0.984 813 V HN 0.346 nan 8.190 nan 0.000 0.478 814 C N 6.662 125.910 119.300 -0.087 0.000 2.350 814 C HA 0.568 5.024 4.460 -0.006 0.000 0.348 814 C C 0.289 175.252 174.990 -0.045 0.000 1.260 814 C CA -1.049 57.921 59.018 -0.080 0.000 1.966 814 C CB 0.061 27.761 27.740 -0.067 0.000 2.380 814 C HN 0.830 nan 8.230 nan 0.000 0.535 815 K N 2.454 122.826 120.400 -0.047 0.000 2.427 815 K HA 0.544 4.860 4.320 -0.006 0.000 0.252 815 K C -1.172 175.411 176.600 -0.028 0.000 0.931 815 K CA -0.639 55.640 56.287 -0.014 0.000 0.793 815 K CB 1.863 34.368 32.500 0.010 0.000 1.211 815 K HN 0.385 nan 8.250 nan 0.000 0.426 816 V N 1.747 121.650 119.914 -0.018 0.000 2.655 816 V HA 0.098 4.214 4.120 -0.006 0.000 0.300 816 V C 0.490 176.563 176.094 -0.036 0.000 1.044 816 V CA 0.242 62.494 62.300 -0.080 0.000 1.095 816 V CB 1.054 32.840 31.823 -0.061 0.000 0.952 816 V HN 0.865 nan 8.190 nan 0.000 0.485 817 S N 2.072 117.618 115.700 -0.257 0.000 2.806 817 S HA 0.469 4.935 4.470 -0.006 0.000 0.306 817 S C -0.556 173.673 174.600 -0.620 0.000 1.167 817 S CA -0.348 57.679 58.200 -0.288 0.000 0.847 817 S CB 1.480 64.610 63.200 -0.117 0.000 1.216 817 S HN 1.035 nan 8.310 nan 0.000 0.532 818 D N 0.440 120.596 120.400 -0.407 0.000 3.508 818 D HA -0.168 4.469 4.640 -0.006 0.000 0.232 818 D C -0.876 175.094 176.300 -0.550 0.000 1.131 818 D CA 0.562 54.377 54.000 -0.309 0.000 1.040 818 D CB -1.046 39.654 40.800 -0.167 0.000 0.879 818 D HN 0.453 nan 8.370 nan 0.000 0.407 819 F N 0.576 120.479 119.950 -0.079 0.000 2.730 819 F HA 0.328 4.852 4.527 -0.005 0.000 0.295 819 F C 2.193 177.897 175.800 -0.160 0.000 1.143 819 F CA -0.025 57.862 58.000 -0.187 0.000 1.367 819 F CB 0.586 39.521 39.000 -0.109 0.000 0.970 819 F HN 0.305 nan 8.300 nan 0.000 0.514 820 G N 0.505 109.288 108.800 -0.028 0.000 2.440 820 G HA2 -0.188 3.769 3.960 -0.006 0.000 0.218 820 G HA3 -0.188 3.769 3.960 -0.006 0.000 0.218 820 G C 1.482 176.345 174.900 -0.061 0.000 1.154 820 G CA 0.650 45.748 45.100 -0.003 0.000 0.767 820 G HN 0.408 nan 8.290 nan 0.000 0.552 821 L N 0.898 122.031 121.223 -0.150 0.000 2.592 821 L HA 0.198 4.534 4.340 -0.006 0.000 0.227 821 L C 0.919 177.649 176.870 -0.233 0.000 1.127 821 L CA -0.311 54.418 54.840 -0.185 0.000 0.884 821 L CB 0.135 42.084 42.059 -0.184 0.000 1.065 821 L HN 0.025 nan 8.230 nan 0.000 0.457 822 S N 1.231 116.814 115.700 -0.194 0.000 2.525 822 S HA 0.194 4.661 4.470 -0.006 0.000 0.285 822 S C 0.168 174.742 174.600 -0.044 0.000 1.283 822 S CA 0.008 58.170 58.200 -0.062 0.000 1.072 822 S CB 0.136 63.419 63.200 0.139 0.000 0.867 822 S HN 0.193 nan 8.310 nan 0.000 0.492 823 R N 1.459 121.896 120.500 -0.106 0.000 2.795 823 R HA 0.412 4.748 4.340 -0.006 0.000 0.275 823 R C -0.600 175.543 176.300 -0.261 0.000 0.981 823 R CA -0.850 55.055 56.100 -0.324 0.000 0.917 823 R CB 1.311 30.975 30.300 -1.059 0.000 1.202 823 R HN 0.504 nan 8.270 nan 0.000 0.469 824 V N 1.965 121.618 119.914 -0.436 0.000 2.530 824 V HA 0.214 4.331 4.120 -0.006 0.000 0.282 824 V C 0.160 176.094 176.094 -0.266 0.000 1.048 824 V CA -0.715 61.187 62.300 -0.663 0.000 0.997 824 V CB 0.571 31.985 31.823 -0.683 0.000 0.987 824 V HN 0.388 nan 8.190 nan 0.000 0.477 825 L N 5.281 126.387 121.223 -0.195 0.000 2.490 825 L HA 0.294 4.631 4.340 -0.006 0.000 0.274 825 L C 0.866 177.727 176.870 -0.016 0.000 1.201 825 L CA 0.764 55.589 54.840 -0.026 0.000 0.869 825 L CB -0.207 41.850 42.059 -0.004 0.000 1.123 825 L HN 0.824 nan 8.230 nan 0.000 0.484 826 E N 0.693 120.921 120.200 0.045 0.000 2.319 826 E HA 0.265 4.612 4.350 -0.006 0.000 0.268 826 E C -0.142 176.467 176.600 0.016 0.000 1.050 826 E CA -0.153 56.265 56.400 0.029 0.000 0.878 826 E CB 0.628 30.357 29.700 0.048 0.000 1.066 826 E HN 0.708 nan 8.360 nan 0.000 0.406 827 D N 3.521 123.924 120.400 0.006 0.000 2.435 827 D HA 0.125 4.762 4.640 -0.006 0.000 0.230 827 D C -0.574 175.728 176.300 0.003 0.000 1.215 827 D CA -0.168 53.833 54.000 0.002 0.000 0.947 827 D CB 0.130 40.929 40.800 -0.001 0.000 1.048 827 D HN 0.200 nan 8.370 nan 0.000 0.512 828 D N 0.692 121.095 120.400 0.005 0.000 2.579 828 D HA 0.526 5.163 4.640 -0.006 0.000 0.257 828 D C -2.060 174.240 176.300 -0.001 0.000 1.176 828 D CA -0.741 53.260 54.000 0.000 0.000 0.914 828 D CB 1.637 42.437 40.800 0.000 0.000 1.431 828 D HN 0.224 nan 8.370 nan 0.000 0.454 832 A N -0.080 122.786 122.820 0.077 0.000 2.498 832 A HA 0.819 5.136 4.320 -0.006 0.000 0.298 832 A C -1.274 176.419 177.584 0.181 0.000 1.075 832 A CA -0.559 51.556 52.037 0.129 0.000 0.714 832 A CB 1.099 20.154 19.000 0.092 0.000 1.299 832 A HN 1.380 nan 8.150 nan 0.000 0.407 833 Y N 0.769 121.143 120.300 0.123 0.000 2.360 833 Y HA 0.600 5.147 4.550 -0.006 0.000 0.337 833 Y C -0.065 175.955 175.900 0.201 0.000 1.039 833 Y CA -0.060 58.110 58.100 0.117 0.000 1.109 833 Y CB 1.877 40.385 38.460 0.081 0.000 1.201 833 Y HN 0.614 nan 8.280 nan 0.000 0.458 834 T N 4.637 118.848 114.554 -0.572 0.000 2.794 834 T HA 0.179 4.526 4.350 -0.006 0.000 0.280 834 T C -0.092 174.160 174.700 -0.748 0.000 0.987 834 T CA -0.556 61.312 62.100 -0.387 0.000 0.993 834 T CB 1.327 70.070 68.868 -0.208 0.000 0.939 834 T HN 0.725 nan 8.240 nan 0.000 0.449 835 T N 2.637 117.086 114.554 -0.174 0.000 2.802 835 T HA 0.330 4.676 4.350 -0.006 0.000 0.305 835 T C 0.453 175.132 174.700 -0.036 0.000 1.053 835 T CA 0.026 62.120 62.100 -0.010 0.000 1.058 835 T CB 0.324 69.318 68.868 0.211 0.000 0.988 835 T HN 0.451 nan 8.240 nan 0.000 0.539 839 K N 1.552 121.980 120.400 0.047 0.000 3.135 839 K HA 0.648 4.964 4.320 -0.006 0.000 0.210 839 K C 0.385 177.015 176.600 0.050 0.000 1.176 839 K CA -0.535 55.773 56.287 0.035 0.000 1.064 839 K CB 0.260 32.767 32.500 0.012 0.000 1.009 839 K HN 0.922 nan 8.250 nan 0.000 0.472 840 I N 2.084 122.708 120.570 0.089 0.000 2.587 840 I HA 0.155 4.321 4.170 -0.006 0.000 0.284 840 I C -2.047 174.149 176.117 0.131 0.000 1.134 840 I CA -1.787 59.598 61.300 0.142 0.000 1.410 840 I CB 1.397 39.505 38.000 0.180 0.000 1.392 840 I HN 0.233 nan 8.210 nan 0.000 0.545 841 P HA 0.158 nan 4.420 nan 0.000 0.274 841 P C 0.752 178.244 177.300 0.320 0.000 1.470 841 P CA -0.365 62.870 63.100 0.225 0.000 1.001 841 P CB 0.797 32.590 31.700 0.155 0.000 1.332 842 I N 3.642 124.344 120.570 0.220 0.000 2.179 842 I HA -0.218 3.949 4.170 -0.006 0.000 0.242 842 I C 2.334 178.492 176.117 0.068 0.000 1.088 842 I CA 1.641 63.000 61.300 0.099 0.000 1.357 842 I CB -0.917 37.085 38.000 0.003 0.000 1.051 842 I HN 0.429 nan 8.210 nan 0.000 0.409 843 R N -0.294 120.250 120.500 0.073 0.000 2.316 843 R HA -0.118 4.218 4.340 -0.006 0.000 0.202 843 R C 1.528 177.746 176.300 -0.137 0.000 1.029 843 R CA 0.680 56.667 56.100 -0.188 0.000 1.018 843 R CB -0.468 29.617 30.300 -0.358 0.000 0.888 843 R HN 0.429 nan 8.270 nan 0.000 0.471 844 W N 1.754 123.150 121.300 0.160 0.000 3.278 844 W HA 0.219 4.877 4.660 -0.004 0.000 0.308 844 W C -0.269 176.422 176.519 0.287 0.000 1.253 844 W CA -0.296 57.200 57.345 0.251 0.000 1.759 844 W CB 0.622 30.206 29.460 0.206 0.000 1.093 844 W HN -0.094 nan 8.180 nan 0.000 0.648 845 T N 1.100 115.824 114.554 0.283 0.000 2.829 845 T HA 0.525 4.871 4.350 -0.006 0.000 0.282 845 T C 0.264 174.691 174.700 -0.454 0.000 0.990 845 T CA -0.417 61.726 62.100 0.072 0.000 1.028 845 T CB 2.164 71.090 68.868 0.096 0.000 0.951 845 T HN -0.054 nan 8.240 nan 0.000 0.460 846 A N 5.014 127.480 122.820 -0.589 0.000 2.498 846 A HA 0.353 4.670 4.320 -0.006 0.000 0.239 846 A C -0.880 176.233 177.584 -0.785 0.000 1.068 846 A CA -1.084 50.294 52.037 -1.097 0.000 0.766 846 A CB -0.102 18.639 19.000 -0.431 0.000 1.003 846 A HN 0.558 nan 8.150 nan 0.000 0.497 847 P HA -0.241 nan 4.420 nan 0.000 0.216 847 P C 1.159 178.287 177.300 -0.286 0.000 1.150 847 P CA 1.778 64.588 63.100 -0.483 0.000 0.843 847 P CB 0.042 31.506 31.700 -0.393 0.000 0.787 848 E N 0.420 120.502 120.200 -0.196 0.000 2.274 848 E HA -0.088 4.259 4.350 -0.006 0.000 0.194 848 E C 1.815 178.357 176.600 -0.097 0.000 0.996 848 E CA 1.334 57.748 56.400 0.023 0.000 0.840 848 E CB -0.969 28.758 29.700 0.045 0.000 0.772 848 E HN 0.175 nan 8.360 nan 0.000 0.491 849 A N 1.410 124.028 122.820 -0.336 0.000 1.930 849 A HA 0.093 4.409 4.320 -0.006 0.000 0.215 849 A C 2.340 179.663 177.584 -0.434 0.000 1.176 849 A CA 0.642 52.295 52.037 -0.639 0.000 0.632 849 A CB -0.428 17.974 19.000 -0.997 0.000 0.819 849 A HN 0.202 nan 8.150 nan 0.000 0.445 850 I N -0.223 120.160 120.570 -0.311 0.000 2.163 850 I HA -0.248 3.919 4.170 -0.006 0.000 0.240 850 I C 2.985 178.963 176.117 -0.230 0.000 1.081 850 I CA 1.179 62.350 61.300 -0.216 0.000 1.353 850 I CB -0.294 37.575 38.000 -0.219 0.000 1.054 850 I HN 0.340 nan 8.210 nan 0.000 0.407 851 A N 0.383 123.011 122.820 -0.319 0.000 1.873 851 A HA -0.127 4.190 4.320 -0.006 0.000 0.215 851 A C 1.847 179.078 177.584 -0.588 0.000 1.186 851 A CA 1.608 53.328 52.037 -0.528 0.000 0.616 851 A CB -0.712 17.814 19.000 -0.789 0.000 0.823 851 A HN 0.400 nan 8.150 nan 0.000 0.442 852 F N -2.669 117.201 119.950 -0.133 0.000 2.704 852 F HA 0.356 4.879 4.527 -0.006 0.000 0.304 852 F C 0.931 176.668 175.800 -0.106 0.000 1.094 852 F CA 0.066 58.001 58.000 -0.108 0.000 1.275 852 F CB 0.313 39.249 39.000 -0.107 0.000 1.073 852 F HN 0.055 nan 8.300 nan 0.000 0.586 853 R N 0.547 121.034 120.500 -0.022 0.000 3.651 853 R HA -0.231 4.105 4.340 -0.006 0.000 0.292 853 R C -0.352 175.943 176.300 -0.008 0.000 1.161 853 R CA 0.286 56.378 56.100 -0.013 0.000 0.787 853 R CB -1.936 28.419 30.300 0.091 0.000 1.249 853 R HN 0.165 nan 8.270 nan 0.000 0.476 854 K N 0.477 120.802 120.400 -0.124 0.000 2.263 854 K HA 0.395 4.712 4.320 -0.006 0.000 0.272 854 K C -0.908 175.582 176.600 -0.185 0.000 1.033 854 K CA -0.272 55.982 56.287 -0.055 0.000 0.884 854 K CB 0.499 32.984 32.500 -0.026 0.000 1.107 854 K HN -0.037 nan 8.250 nan 0.000 0.460 855 F N 2.330 122.345 119.950 0.109 0.000 2.427 855 F HA 0.378 4.901 4.527 -0.006 0.000 0.346 855 F C 0.597 176.483 175.800 0.144 0.000 1.120 855 F CA -0.316 57.774 58.000 0.149 0.000 1.033 855 F CB 1.996 41.127 39.000 0.218 0.000 1.126 855 F HN 0.473 nan 8.300 nan 0.000 0.462 856 T N -1.845 112.879 114.554 0.283 0.000 2.865 856 T HA 0.277 4.623 4.350 -0.006 0.000 0.294 856 T C 0.703 175.545 174.700 0.236 0.000 1.119 856 T CA -0.756 61.469 62.100 0.210 0.000 1.007 856 T CB 1.477 70.420 68.868 0.124 0.000 1.225 856 T HN 0.285 nan 8.240 nan 0.000 0.515 857 S N 0.316 116.140 115.700 0.206 0.000 2.387 857 S HA -0.133 4.334 4.470 -0.006 0.000 0.230 857 S C 2.351 177.072 174.600 0.201 0.000 1.035 857 S CA 1.565 59.917 58.200 0.254 0.000 1.014 857 S CB -0.932 62.398 63.200 0.217 0.000 0.836 857 S HN 0.905 nan 8.310 nan 0.000 0.466 858 A N 1.424 124.316 122.820 0.121 0.000 1.969 858 A HA -0.073 4.243 4.320 -0.006 0.000 0.218 858 A C 2.306 179.991 177.584 0.169 0.000 1.169 858 A CA 1.746 53.832 52.037 0.082 0.000 0.635 858 A CB -0.730 18.305 19.000 0.059 0.000 0.810 858 A HN 0.626 nan 8.150 nan 0.000 0.445 859 S N 0.119 115.938 115.700 0.197 0.000 2.406 859 S HA -0.145 4.321 4.470 -0.006 0.000 0.228 859 S C 1.328 176.153 174.600 0.375 0.000 1.020 859 S CA 1.205 59.550 58.200 0.242 0.000 0.965 859 S CB -0.431 62.844 63.200 0.126 0.000 0.798 859 S HN 0.472 nan 8.310 nan 0.000 0.488 860 D N 1.559 122.193 120.400 0.390 0.000 2.178 860 D HA -0.018 4.619 4.640 -0.006 0.000 0.201 860 D C 1.965 178.581 176.300 0.527 0.000 0.980 860 D CA 0.704 54.995 54.000 0.485 0.000 0.842 860 D CB -0.352 40.766 40.800 0.530 0.000 0.948 860 D HN 0.333 nan 8.370 nan 0.000 0.472 861 V N 0.522 120.590 119.914 0.257 0.000 2.453 861 V HA -0.156 3.961 4.120 -0.006 0.000 0.247 861 V C 2.126 178.387 176.094 0.278 0.000 1.048 861 V CA 0.933 63.232 62.300 -0.001 0.000 1.049 861 V CB -0.354 31.251 31.823 -0.363 0.000 0.672 861 V HN 0.385 nan 8.190 nan 0.000 0.457 862 W N 1.267 122.687 121.300 0.200 0.000 2.335 862 W HA -0.215 4.442 4.660 -0.004 0.000 0.311 862 W C 2.490 179.250 176.519 0.402 0.000 1.213 862 W CA 2.208 59.744 57.345 0.319 0.000 1.274 862 W CB -0.581 29.031 29.460 0.254 0.000 1.148 862 W HN 0.327 nan 8.180 nan 0.000 0.498 863 S N -0.080 116.061 115.700 0.736 0.000 2.368 863 S HA -0.282 4.185 4.470 -0.006 0.000 0.225 863 S C 1.522 176.433 174.600 0.519 0.000 1.030 863 S CA 1.718 60.311 58.200 0.654 0.000 0.999 863 S CB -1.228 62.302 63.200 0.551 0.000 0.844 863 S HN 0.428 nan 8.310 nan 0.000 0.459 864 Y N 2.521 123.039 120.300 0.364 0.000 2.207 864 Y HA -0.132 4.416 4.550 -0.005 0.000 0.287 864 Y C 2.351 178.360 175.900 0.181 0.000 1.156 864 Y CA 1.256 59.525 58.100 0.281 0.000 1.182 864 Y CB -0.909 37.773 38.460 0.370 0.000 0.979 864 Y HN 0.232 nan 8.280 nan 0.000 0.521 865 G N 0.742 109.629 108.800 0.145 0.000 2.442 865 G HA2 -0.248 3.709 3.960 -0.006 0.000 0.219 865 G HA3 -0.248 3.709 3.960 -0.006 0.000 0.219 865 G C 1.531 176.545 174.900 0.190 0.000 1.141 865 G CA 1.241 46.256 45.100 -0.143 0.000 0.763 865 G HN 0.411 nan 8.290 nan 0.000 0.554 866 I N 0.886 121.708 120.570 0.421 0.000 2.252 866 I HA -0.096 4.070 4.170 -0.006 0.000 0.245 866 I C 2.949 179.250 176.117 0.306 0.000 1.102 866 I CA 0.657 62.170 61.300 0.355 0.000 1.385 866 I CB -1.197 36.930 38.000 0.212 0.000 1.064 866 I HN 0.040 nan 8.210 nan 0.000 0.414 867 V N 0.875 120.914 119.914 0.208 0.000 2.295 867 V HA -0.303 3.814 4.120 -0.006 0.000 0.246 867 V C 2.682 178.751 176.094 -0.043 0.000 1.049 867 V CA 1.700 64.057 62.300 0.095 0.000 1.024 867 V CB -0.577 31.231 31.823 -0.025 0.000 0.648 867 V HN 0.324 nan 8.190 nan 0.000 0.447 868 M N -1.483 117.981 119.600 -0.228 0.000 2.089 868 M HA -0.303 4.174 4.480 -0.006 0.000 0.257 868 M C 2.085 178.378 176.300 -0.012 0.000 1.071 868 M CA 2.712 57.891 55.300 -0.203 0.000 1.096 868 M CB -0.571 31.869 32.600 -0.267 0.000 1.330 868 M HN 0.578 nan 8.290 nan 0.000 0.403 869 W N 1.300 122.571 121.300 -0.049 0.000 2.436 869 W HA -0.120 4.536 4.660 -0.006 0.000 0.284 869 W C 2.015 178.529 176.519 -0.009 0.000 1.225 869 W CA 1.390 58.748 57.345 0.022 0.000 1.271 869 W CB 0.034 29.590 29.460 0.160 0.000 1.114 869 W HN 0.198 nan 8.180 nan 0.000 0.559 870 E N -0.385 119.954 120.200 0.231 0.000 2.072 870 E HA -0.206 4.140 4.350 -0.006 0.000 0.190 870 E C 2.132 178.683 176.600 -0.081 0.000 0.982 870 E CA 1.656 58.127 56.400 0.118 0.000 0.803 870 E CB -0.515 29.339 29.700 0.257 0.000 0.755 870 E HN 0.113 nan 8.360 nan 0.000 0.453 871 V N 1.116 120.974 119.914 -0.094 0.000 2.261 871 V HA -0.242 3.875 4.120 -0.006 0.000 0.246 871 V C 2.365 178.237 176.094 -0.370 0.000 1.047 871 V CA 1.515 63.701 62.300 -0.190 0.000 1.015 871 V CB -0.387 31.341 31.823 -0.157 0.000 0.642 871 V HN 0.134 nan 8.190 nan 0.000 0.446 872 V N -0.255 119.462 119.914 -0.328 0.000 2.594 872 V HA -0.187 3.930 4.120 -0.006 0.000 0.253 872 V C 2.295 178.152 176.094 -0.394 0.000 1.069 872 V CA 2.073 64.154 62.300 -0.364 0.000 1.082 872 V CB -0.549 31.128 31.823 -0.242 0.000 0.680 872 V HN 0.541 nan 8.190 nan 0.000 0.469 873 S N -1.990 113.434 115.700 -0.460 0.000 2.562 873 S HA 0.062 4.529 4.470 -0.006 0.000 0.221 873 S C 0.391 174.963 174.600 -0.046 0.000 0.975 873 S CA -0.170 57.803 58.200 -0.379 0.000 0.918 873 S CB -0.317 62.409 63.200 -0.789 0.000 0.772 873 S HN 0.630 nan 8.310 nan 0.000 0.531 874 Y N 0.268 120.499 120.300 -0.114 0.000 3.305 874 Y HA -0.198 4.347 4.550 -0.008 0.000 0.209 874 Y C 1.106 177.002 175.900 -0.006 0.000 1.354 874 Y CA 0.496 58.576 58.100 -0.034 0.000 1.392 874 Y CB -2.060 36.376 38.460 -0.040 0.000 1.446 874 Y HN 0.363 nan 8.280 nan 0.000 0.553 875 G N -0.082 108.766 108.800 0.079 0.000 2.160 875 G HA2 -0.288 3.669 3.960 -0.006 0.000 0.244 875 G HA3 -0.288 3.669 3.960 -0.006 0.000 0.244 875 G C 0.025 175.020 174.900 0.159 0.000 1.022 875 G CA 0.041 45.221 45.100 0.133 0.000 0.741 875 G HN 0.565 nan 8.290 nan 0.000 0.508 876 E N -0.170 120.105 120.200 0.124 0.000 2.413 876 E HA 0.184 4.530 4.350 -0.006 0.000 0.263 876 E C 0.997 177.799 176.600 0.336 0.000 1.015 876 E CA -0.459 56.083 56.400 0.236 0.000 0.916 876 E CB 0.641 30.485 29.700 0.239 0.000 0.947 876 E HN 0.448 nan 8.360 nan 0.000 0.440 877 R N 4.321 125.006 120.500 0.309 0.000 2.480 877 R HA 0.031 4.368 4.340 -0.006 0.000 0.303 877 R C -2.248 174.063 176.300 0.017 0.000 0.985 877 R CA -1.112 55.114 56.100 0.210 0.000 1.051 877 R CB 0.192 30.611 30.300 0.199 0.000 0.935 877 R HN 0.137 nan 8.270 nan 0.000 0.410 878 P HA -0.049 nan 4.420 nan 0.000 0.262 878 P C -1.088 175.753 177.300 -0.765 0.000 1.199 878 P CA 0.492 63.087 63.100 -0.843 0.000 0.763 878 P CB 0.043 31.207 31.700 -0.893 0.000 0.790 879 Y N 0.856 120.379 120.300 -1.294 0.000 4.879 879 Y HA -0.320 4.228 4.550 -0.004 0.000 0.247 879 Y C 1.255 176.839 175.900 -0.526 0.000 0.985 879 Y CA 0.898 58.375 58.100 -1.038 0.000 2.000 879 Y CB -2.906 35.202 38.460 -0.586 0.000 1.519 879 Y HN 0.428 nan 8.280 nan 0.000 0.613 880 W N -1.108 120.236 121.300 0.074 0.000 2.047 880 W HA -0.400 4.258 4.660 -0.002 0.000 0.283 880 W C 1.699 178.262 176.519 0.073 0.000 1.201 880 W CA 1.351 58.751 57.345 0.093 0.000 1.140 880 W CB -1.532 27.984 29.460 0.094 0.000 0.885 880 W HN 0.285 nan 8.180 nan 0.000 0.538 881 E N 1.094 121.504 120.200 0.350 0.000 2.494 881 E HA 0.078 4.424 4.350 -0.006 0.000 0.193 881 E C 0.917 177.593 176.600 0.127 0.000 1.074 881 E CA -0.004 56.509 56.400 0.187 0.000 0.867 881 E CB -0.220 29.568 29.700 0.147 0.000 0.924 881 E HN 0.095 nan 8.360 nan 0.000 0.502 882 M N 2.091 121.771 119.600 0.132 0.000 2.251 882 M HA -0.022 4.455 4.480 -0.006 0.000 0.343 882 M C 0.872 177.166 176.300 -0.010 0.000 1.245 882 M CA 0.327 55.652 55.300 0.042 0.000 1.061 882 M CB 0.330 32.933 32.600 0.005 0.000 1.723 882 M HN 0.024 nan 8.290 nan 0.000 0.449 883 T N -0.255 114.281 114.554 -0.029 0.000 2.802 883 T HA 0.095 4.441 4.350 -0.006 0.000 0.305 883 T C 1.071 175.718 174.700 -0.088 0.000 1.053 883 T CA -0.745 61.331 62.100 -0.041 0.000 1.058 883 T CB 0.560 69.407 68.868 -0.035 0.000 0.988 883 T HN 0.609 nan 8.240 nan 0.000 0.539 884 N N 0.919 119.574 118.700 -0.075 0.000 2.149 884 N HA -0.128 4.608 4.740 -0.006 0.000 0.188 884 N C 2.049 177.480 175.510 -0.131 0.000 1.019 884 N CA 1.223 54.210 53.050 -0.105 0.000 0.857 884 N CB -0.370 38.082 38.487 -0.058 0.000 0.997 884 N HN 0.587 nan 8.380 nan 0.000 0.426 885 Q N 0.872 120.612 119.800 -0.101 0.000 2.050 885 Q HA -0.101 4.235 4.340 -0.006 0.000 0.202 885 Q C 1.303 177.225 176.000 -0.129 0.000 0.980 885 Q CA 1.022 56.763 55.803 -0.104 0.000 0.840 885 Q CB -0.543 28.150 28.738 -0.075 0.000 0.898 885 Q HN 0.381 nan 8.270 nan 0.000 0.424 886 D N 0.326 120.650 120.400 -0.126 0.000 2.133 886 D HA -0.137 4.499 4.640 -0.006 0.000 0.192 886 D C 2.116 178.282 176.300 -0.222 0.000 1.001 886 D CA 1.115 55.027 54.000 -0.146 0.000 0.844 886 D CB -0.245 40.484 40.800 -0.118 0.000 0.944 886 D HN 0.040 nan 8.370 nan 0.000 0.447 887 V N 1.007 120.737 119.914 -0.305 0.000 2.261 887 V HA -0.225 3.892 4.120 -0.006 0.000 0.246 887 V C 2.555 178.422 176.094 -0.379 0.000 1.047 887 V CA 1.213 63.207 62.300 -0.509 0.000 1.015 887 V CB -0.419 30.953 31.823 -0.751 0.000 0.642 887 V HN 0.186 nan 8.190 nan 0.000 0.446 888 I N 0.506 120.908 120.570 -0.280 0.000 2.127 888 I HA -0.288 3.878 4.170 -0.006 0.000 0.241 888 I C 2.942 178.959 176.117 -0.167 0.000 1.075 888 I CA 2.303 63.472 61.300 -0.218 0.000 1.334 888 I CB -0.778 37.113 38.000 -0.181 0.000 1.040 888 I HN 0.368 nan 8.210 nan 0.000 0.405 889 K N 1.012 121.324 120.400 -0.145 0.000 2.032 889 K HA -0.119 4.198 4.320 -0.006 0.000 0.209 889 K C 2.275 178.822 176.600 -0.089 0.000 1.048 889 K CA 1.719 57.943 56.287 -0.106 0.000 0.927 889 K CB -1.445 30.999 32.500 -0.095 0.000 0.712 889 K HN 0.484 nan 8.250 nan 0.000 0.441 890 A N 0.581 123.328 122.820 -0.123 0.000 1.851 890 A HA -0.036 4.281 4.320 -0.006 0.000 0.216 890 A C 2.596 180.211 177.584 0.052 0.000 1.195 890 A CA 1.997 53.984 52.037 -0.083 0.000 0.622 890 A CB -0.750 18.108 19.000 -0.237 0.000 0.831 890 A HN 0.361 nan 8.150 nan 0.000 0.444 891 V N 0.156 120.083 119.914 0.023 0.000 2.324 891 V HA -0.312 3.805 4.120 -0.006 0.000 0.250 891 V C 2.450 178.584 176.094 0.066 0.000 1.060 891 V CA 2.455 64.808 62.300 0.088 0.000 1.042 891 V CB -0.881 30.960 31.823 0.030 0.000 0.650 891 V HN 0.651 nan 8.190 nan 0.000 0.450 892 E N -0.545 119.651 120.200 -0.008 0.000 2.153 892 E HA -0.238 4.109 4.350 -0.006 0.000 0.194 892 E C 2.209 178.822 176.600 0.022 0.000 0.988 892 E CA 1.256 57.648 56.400 -0.012 0.000 0.811 892 E CB -0.082 29.587 29.700 -0.052 0.000 0.746 892 E HN 0.665 nan 8.360 nan 0.000 0.466 893 E N -1.237 118.983 120.200 0.033 0.000 2.358 893 E HA -0.039 4.307 4.350 -0.006 0.000 0.195 893 E C 1.103 177.751 176.600 0.080 0.000 1.010 893 E CA 0.477 56.906 56.400 0.048 0.000 0.856 893 E CB 0.476 30.202 29.700 0.043 0.000 0.795 893 E HN 0.388 nan 8.360 nan 0.000 0.504 894 G N 0.702 109.568 108.800 0.109 0.000 2.229 894 G HA2 -0.270 3.687 3.960 -0.006 0.000 0.189 894 G HA3 -0.270 3.687 3.960 -0.006 0.000 0.189 894 G C -0.146 174.838 174.900 0.139 0.000 1.000 894 G CA -0.079 45.090 45.100 0.115 0.000 0.663 894 G HN 0.313 nan 8.290 nan 0.000 0.493 895 Y N 3.274 123.600 120.300 0.042 0.000 2.497 895 Y HA 0.619 5.165 4.550 -0.007 0.000 0.334 895 Y C 0.496 176.412 175.900 0.026 0.000 1.199 895 Y CA -0.099 58.027 58.100 0.043 0.000 1.425 895 Y CB 0.535 39.017 38.460 0.037 0.000 1.291 895 Y HN 0.183 nan 8.280 nan 0.000 0.562 896 R N 5.430 125.517 120.500 -0.687 0.000 2.837 896 R HA 0.414 4.750 4.340 -0.006 0.000 0.271 896 R C -1.203 174.549 176.300 -0.913 0.000 0.993 896 R CA -1.286 54.452 56.100 -0.603 0.000 0.931 896 R CB 1.518 31.730 30.300 -0.146 0.000 1.206 896 R HN 0.839 nan 8.270 nan 0.000 0.474 897 L N 4.162 124.890 121.223 -0.825 0.000 2.490 897 L HA 0.126 4.463 4.340 -0.006 0.000 0.274 897 L C -1.530 175.313 176.870 -0.045 0.000 1.201 897 L CA -1.064 53.348 54.840 -0.713 0.000 0.869 897 L CB 0.246 41.396 42.059 -1.515 0.000 1.123 897 L HN 0.254 nan 8.230 nan 0.000 0.484 898 P HA 0.027 nan 4.420 nan 0.000 0.275 898 P C -0.634 176.719 177.300 0.089 0.000 1.266 898 P CA -0.568 62.637 63.100 0.176 0.000 0.793 898 P CB 0.755 32.575 31.700 0.199 0.000 1.074 899 S N 0.540 115.911 115.700 -0.548 0.000 2.531 899 S HA 0.277 4.744 4.470 -0.006 0.000 0.279 899 S C -2.057 172.414 174.600 -0.215 0.000 1.305 899 S CA -1.002 56.730 58.200 -0.779 0.000 1.058 899 S CB -1.030 61.561 63.200 -1.015 0.000 0.899 899 S HN 0.197 nan 8.310 nan 0.000 0.493 900 P HA 0.046 nan 4.420 nan 0.000 0.270 900 P C -0.011 177.210 177.300 -0.131 0.000 1.223 900 P CA -0.233 62.741 63.100 -0.210 0.000 0.785 900 P CB 0.340 31.824 31.700 -0.360 0.000 0.923 901 M N 2.271 121.819 119.600 -0.086 0.000 2.248 901 M HA -0.067 4.410 4.480 -0.006 0.000 0.345 901 M C -0.000 176.280 176.300 -0.033 0.000 1.243 901 M CA 1.032 56.302 55.300 -0.049 0.000 1.090 901 M CB -0.221 32.359 32.600 -0.033 0.000 1.683 901 M HN 0.450 nan 8.290 nan 0.000 0.450 902 D N 1.362 121.750 120.400 -0.021 0.000 3.012 902 D HA -0.183 4.454 4.640 -0.006 0.000 0.222 902 D C -0.369 175.927 176.300 -0.007 0.000 1.167 902 D CA 0.545 54.545 54.000 0.001 0.000 0.854 902 D CB -1.843 38.969 40.800 0.021 0.000 1.107 902 D HN 0.665 nan 8.370 nan 0.000 0.421 903 C N 1.661 120.939 119.300 -0.036 0.000 2.415 903 C HA 0.403 4.860 4.460 -0.006 0.000 0.369 903 C C -1.757 173.230 174.990 -0.005 0.000 1.279 903 C CA -1.451 57.543 59.018 -0.040 0.000 1.886 903 C CB -0.122 27.576 27.740 -0.070 0.000 2.468 903 C HN 0.035 nan 8.230 nan 0.000 0.553 904 P HA 0.139 nan 4.420 nan 0.000 0.265 904 P C 0.467 177.803 177.300 0.059 0.000 1.193 904 P CA 0.415 63.529 63.100 0.023 0.000 0.765 904 P CB 0.561 32.202 31.700 -0.099 0.000 0.823 905 A N 4.199 127.076 122.820 0.095 0.000 1.903 905 A HA -0.254 4.062 4.320 -0.006 0.000 0.219 905 A C 2.129 179.772 177.584 0.098 0.000 1.191 905 A CA 2.404 54.514 52.037 0.121 0.000 0.638 905 A CB -1.556 17.506 19.000 0.103 0.000 0.823 905 A HN 0.570 nan 8.150 nan 0.000 0.451 906 A N -0.893 121.969 122.820 0.070 0.000 1.969 906 A HA 0.045 4.362 4.320 -0.006 0.000 0.218 906 A C 2.187 179.762 177.584 -0.015 0.000 1.169 906 A CA 1.319 53.375 52.037 0.032 0.000 0.635 906 A CB -0.466 18.573 19.000 0.065 0.000 0.810 906 A HN 0.490 nan 8.150 nan 0.000 0.445 907 L N -1.884 119.324 121.223 -0.024 0.000 2.017 907 L HA -0.186 4.151 4.340 -0.006 0.000 0.208 907 L C 2.588 179.447 176.870 -0.019 0.000 1.073 907 L CA 1.985 56.799 54.840 -0.044 0.000 0.745 907 L CB -0.539 41.484 42.059 -0.060 0.000 0.894 907 L HN 0.608 nan 8.230 nan 0.000 0.432 908 Y N 0.829 121.071 120.300 -0.095 0.000 2.181 908 Y HA -0.332 4.219 4.550 0.002 0.000 0.288 908 Y C 2.665 178.477 175.900 -0.146 0.000 1.146 908 Y CA 1.983 60.024 58.100 -0.099 0.000 1.164 908 Y CB -0.410 38.032 38.460 -0.030 0.000 0.982 908 Y HN 0.212 nan 8.280 nan 0.000 0.515 909 Q N 0.182 119.854 119.800 -0.212 0.000 2.084 909 Q HA -0.167 4.170 4.340 -0.006 0.000 0.202 909 Q C 2.198 178.015 176.000 -0.305 0.000 0.978 909 Q CA 1.808 57.437 55.803 -0.290 0.000 0.844 909 Q CB -0.826 27.831 28.738 -0.135 0.000 0.898 909 Q HN 0.540 nan 8.270 nan 0.000 0.426 910 L N -0.374 120.711 121.223 -0.230 0.000 2.042 910 L HA -0.150 4.186 4.340 -0.006 0.000 0.210 910 L C 2.023 178.652 176.870 -0.403 0.000 1.076 910 L CA 1.860 56.559 54.840 -0.235 0.000 0.749 910 L CB -0.514 41.465 42.059 -0.133 0.000 0.893 910 L HN 0.356 nan 8.230 nan 0.000 0.432 911 M N -1.303 117.966 119.600 -0.550 0.000 2.065 911 M HA -0.284 4.192 4.480 -0.006 0.000 0.259 911 M C 2.226 177.698 176.300 -1.381 0.000 1.069 911 M CA 2.070 56.732 55.300 -1.064 0.000 1.110 911 M CB -0.615 31.370 32.600 -1.026 0.000 1.328 911 M HN 0.278 nan 8.290 nan 0.000 0.405 912 L N -0.088 120.570 121.223 -0.943 0.000 2.043 912 L HA -0.285 4.052 4.340 -0.006 0.000 0.212 912 L C 2.087 178.722 176.870 -0.392 0.000 1.075 912 L CA 1.174 55.679 54.840 -0.558 0.000 0.752 912 L CB -1.078 40.706 42.059 -0.459 0.000 0.891 912 L HN 0.332 nan 8.230 nan 0.000 0.432 913 D N -0.251 119.926 120.400 -0.372 0.000 2.123 913 D HA -0.183 4.454 4.640 -0.006 0.000 0.196 913 D C 2.236 178.391 176.300 -0.242 0.000 0.992 913 D CA 1.512 55.367 54.000 -0.242 0.000 0.833 913 D CB -0.473 40.208 40.800 -0.198 0.000 0.954 913 D HN 0.404 nan 8.370 nan 0.000 0.455 914 C N 0.177 119.239 119.300 -0.395 0.000 2.419 914 C HA -0.120 4.336 4.460 -0.006 0.000 0.281 914 C C 1.592 176.436 174.990 -0.243 0.000 1.336 914 C CA -0.133 58.687 59.018 -0.331 0.000 1.770 914 C CB -0.988 26.495 27.740 -0.428 0.000 1.929 914 C HN 0.426 nan 8.230 nan 0.000 0.509 915 W N 0.787 121.805 121.300 -0.470 0.000 3.269 915 W HA 0.301 4.955 4.660 -0.009 0.000 0.413 915 W C 0.503 176.892 176.519 -0.216 0.000 1.057 915 W CA -0.675 56.166 57.345 -0.840 0.000 1.953 915 W CB -1.157 27.717 29.460 -0.975 0.000 1.053 915 W HN 0.381 nan 8.180 nan 0.000 0.753 916 Q N 1.038 120.926 119.800 0.147 0.000 2.300 916 Q HA -0.048 4.289 4.340 -0.006 0.000 0.280 916 Q C 1.646 177.853 176.000 0.346 0.000 1.033 916 Q CA 0.420 56.334 55.803 0.186 0.000 0.903 916 Q CB 1.507 30.302 28.738 0.095 0.000 1.195 916 Q HN 0.245 nan 8.270 nan 0.000 0.386 917 K N 2.366 122.933 120.400 0.277 0.000 2.063 917 K HA -0.195 4.121 4.320 -0.006 0.000 0.208 917 K C 0.338 177.030 176.600 0.153 0.000 1.048 917 K CA 1.303 57.731 56.287 0.236 0.000 0.928 917 K CB 0.221 32.810 32.500 0.149 0.000 0.713 917 K HN 0.425 nan 8.250 nan 0.000 0.442 918 E N 0.992 121.260 120.200 0.113 0.000 2.180 918 E HA -0.021 4.325 4.350 -0.006 0.000 0.283 918 E C 0.688 177.336 176.600 0.080 0.000 1.061 918 E CA -0.122 56.320 56.400 0.071 0.000 0.861 918 E CB 0.763 30.489 29.700 0.043 0.000 1.056 918 E HN 0.292 nan 8.360 nan 0.000 0.407 919 R N 3.953 124.493 120.500 0.067 0.000 2.096 919 R HA -0.131 4.206 4.340 -0.006 0.000 0.235 919 R C 0.756 177.081 176.300 0.042 0.000 1.127 919 R CA 1.228 57.373 56.100 0.074 0.000 0.968 919 R CB -0.392 29.941 30.300 0.055 0.000 0.861 919 R HN 0.333 nan 8.270 nan 0.000 0.440 920 N N 0.857 119.571 118.700 0.022 0.000 2.348 920 N HA -0.077 4.660 4.740 -0.006 0.000 0.185 920 N C 1.037 176.549 175.510 0.004 0.000 1.019 920 N CA 1.426 54.480 53.050 0.007 0.000 0.880 920 N CB -0.046 38.441 38.487 0.001 0.000 0.965 920 N HN 0.299 nan 8.380 nan 0.000 0.437 921 S N -0.044 115.664 115.700 0.014 0.000 2.524 921 S HA 0.148 4.615 4.470 -0.006 0.000 0.216 921 S C 0.668 175.262 174.600 -0.010 0.000 0.987 921 S CA -0.124 58.079 58.200 0.004 0.000 0.909 921 S CB 0.575 63.783 63.200 0.015 0.000 0.781 921 S HN 0.266 nan 8.310 nan 0.000 0.521 922 R N 2.355 122.854 120.500 -0.003 0.000 2.641 922 R HA 0.223 4.559 4.340 -0.006 0.000 0.269 922 R C -2.485 173.766 176.300 -0.083 0.000 1.074 922 R CA -1.359 54.718 56.100 -0.038 0.000 1.133 922 R CB -0.207 30.089 30.300 -0.007 0.000 1.029 922 R HN 0.140 nan 8.270 nan 0.000 0.488 923 P HA 0.090 nan 4.420 nan 0.000 0.274 923 P C -0.852 176.333 177.300 -0.192 0.000 1.237 923 P CA -0.360 62.662 63.100 -0.131 0.000 0.793 923 P CB 0.653 32.275 31.700 -0.130 0.000 0.977 924 K N 0.484 120.799 120.400 -0.142 0.000 2.219 924 K HA 0.200 4.517 4.320 -0.006 0.000 0.258 924 K C 1.151 177.640 176.600 -0.185 0.000 1.008 924 K CA -0.297 55.903 56.287 -0.145 0.000 0.928 924 K CB -0.666 31.806 32.500 -0.047 0.000 0.983 924 K HN 0.285 nan 8.250 nan 0.000 0.484 925 F N 1.149 121.048 119.950 -0.086 0.000 2.161 925 F HA -0.242 4.281 4.527 -0.006 0.000 0.300 925 F C 2.020 177.751 175.800 -0.116 0.000 1.089 925 F CA 1.963 59.874 58.000 -0.148 0.000 1.282 925 F CB -0.293 38.611 39.000 -0.159 0.000 1.010 925 F HN 0.713 nan 8.300 nan 0.000 0.485 926 D N 0.383 120.843 120.400 0.100 0.000 2.178 926 D HA -0.204 4.432 4.640 -0.006 0.000 0.201 926 D C 1.539 177.852 176.300 0.021 0.000 0.980 926 D CA 1.571 55.603 54.000 0.054 0.000 0.842 926 D CB -0.623 40.204 40.800 0.046 0.000 0.948 926 D HN 0.420 nan 8.370 nan 0.000 0.472 927 E N 0.391 120.587 120.200 -0.006 0.000 2.072 927 E HA -0.077 4.269 4.350 -0.006 0.000 0.191 927 E C 2.537 179.121 176.600 -0.027 0.000 0.985 927 E CA 0.676 57.063 56.400 -0.023 0.000 0.801 927 E CB -0.075 29.599 29.700 -0.043 0.000 0.750 927 E HN 0.366 nan 8.360 nan 0.000 0.452 928 I N 0.832 121.373 120.570 -0.049 0.000 2.163 928 I HA -0.291 3.875 4.170 -0.006 0.000 0.243 928 I C 2.379 178.497 176.117 0.001 0.000 1.085 928 I CA 0.963 62.238 61.300 -0.042 0.000 1.347 928 I CB -0.302 37.627 38.000 -0.118 0.000 1.044 928 I HN -0.009 nan 8.210 nan 0.000 0.408 929 V N 1.050 120.970 119.914 0.011 0.000 2.287 929 V HA -0.318 3.799 4.120 -0.006 0.000 0.248 929 V C 1.993 178.104 176.094 0.029 0.000 1.053 929 V CA 2.434 64.750 62.300 0.027 0.000 1.027 929 V CB -1.025 30.818 31.823 0.034 0.000 0.646 929 V HN 0.485 nan 8.190 nan 0.000 0.447 930 N N -0.384 118.330 118.700 0.023 0.000 2.120 930 N HA -0.192 4.545 4.740 -0.006 0.000 0.188 930 N C 1.910 177.434 175.510 0.023 0.000 1.024 930 N CA 1.475 54.539 53.050 0.023 0.000 0.852 930 N CB -0.219 38.279 38.487 0.017 0.000 1.003 930 N HN 0.405 nan 8.380 nan 0.000 0.424 931 M N 0.489 120.099 119.600 0.017 0.000 2.175 931 M HA -0.098 4.379 4.480 -0.006 0.000 0.264 931 M C 1.885 178.202 176.300 0.028 0.000 1.063 931 M CA 1.232 56.542 55.300 0.017 0.000 1.119 931 M CB -0.050 32.551 32.600 0.001 0.000 1.377 931 M HN 0.172 nan 8.290 nan 0.000 0.415 932 L N -0.547 120.695 121.223 0.031 0.000 2.072 932 L HA -0.215 4.121 4.340 -0.006 0.000 0.205 932 L C 1.937 178.833 176.870 0.043 0.000 1.079 932 L CA 0.910 55.771 54.840 0.035 0.000 0.752 932 L CB -0.851 41.238 42.059 0.049 0.000 0.906 932 L HN 0.247 nan 8.230 nan 0.000 0.436 933 D N 0.467 120.894 120.400 0.044 0.000 2.158 933 D HA -0.192 4.445 4.640 -0.006 0.000 0.197 933 D C 2.164 178.502 176.300 0.064 0.000 0.995 933 D CA 1.233 55.263 54.000 0.051 0.000 0.846 933 D CB -0.033 40.792 40.800 0.042 0.000 0.941 933 D HN 0.267 nan 8.370 nan 0.000 0.456 934 K N 0.021 120.457 120.400 0.061 0.000 2.097 934 K HA -0.025 4.292 4.320 -0.006 0.000 0.205 934 K C 2.295 178.965 176.600 0.116 0.000 1.050 934 K CA 0.413 56.744 56.287 0.074 0.000 0.938 934 K CB -0.019 32.517 32.500 0.059 0.000 0.718 934 K HN 0.182 nan 8.250 nan 0.000 0.442 935 L N 0.660 121.955 121.223 0.120 0.000 2.056 935 L HA -0.148 4.188 4.340 -0.006 0.000 0.207 935 L C 2.290 179.289 176.870 0.216 0.000 1.078 935 L CA 1.083 56.035 54.840 0.188 0.000 0.749 935 L CB -0.387 41.689 42.059 0.028 0.000 0.901 935 L HN 0.153 nan 8.230 nan 0.000 0.433 936 I N -0.375 120.281 120.570 0.144 0.000 2.361 936 I HA -0.256 3.910 4.170 -0.006 0.000 0.251 936 I C 2.268 178.561 176.117 0.294 0.000 1.133 936 I CA 1.275 62.681 61.300 0.177 0.000 1.413 936 I CB -0.223 37.840 38.000 0.105 0.000 1.073 936 I HN 0.209 nan 8.210 nan 0.000 0.424 937 R N 0.160 120.774 120.500 0.190 0.000 2.317 937 R HA 0.068 4.405 4.340 -0.006 0.000 0.208 937 R C 0.524 176.885 176.300 0.101 0.000 0.914 937 R CA -0.099 56.076 56.100 0.124 0.000 1.060 937 R CB -0.133 30.212 30.300 0.074 0.000 1.015 937 R HN 0.146 nan 8.270 nan 0.000 0.498 938 N N 1.847 120.652 118.700 0.175 0.000 2.420 938 N HA 0.079 4.815 4.740 -0.006 0.000 0.249 938 N C -1.782 173.832 175.510 0.173 0.000 1.033 938 N CA -2.346 50.782 53.050 0.130 0.000 0.944 938 N CB 1.403 39.971 38.487 0.135 0.000 1.113 938 N HN -0.127 nan 8.380 nan 0.000 0.502 939 P HA -0.118 nan 4.420 nan 0.000 0.221 939 P C 0.813 178.259 177.300 0.244 0.000 1.145 939 P CA 0.713 63.878 63.100 0.109 0.000 0.795 939 P CB 0.211 31.935 31.700 0.041 0.000 0.775 940 A N 0.294 123.138 122.820 0.039 0.000 1.978 940 A HA -0.207 4.110 4.320 -0.006 0.000 0.220 940 A C 1.924 179.465 177.584 -0.071 0.000 1.170 940 A CA 1.412 53.399 52.037 -0.082 0.000 0.636 940 A CB -1.535 17.297 19.000 -0.280 0.000 0.810 940 A HN 0.248 nan 8.150 nan 0.000 0.448 941 H N -0.874 118.309 119.070 0.189 0.000 2.539 941 H HA 0.096 4.647 4.556 -0.008 0.000 0.267 941 H C -0.220 175.138 175.328 0.050 0.000 0.982 941 H CA 0.117 56.233 56.048 0.114 0.000 1.146 941 H CB -0.187 29.619 29.762 0.073 0.000 1.382 941 H HN 0.601 nan 8.280 nan 0.000 0.577 942 H N 0.415 119.538 119.070 0.089 0.000 2.640 942 H HA 0.004 4.557 4.556 -0.006 0.000 0.297 942 H C 0.777 175.994 175.328 -0.186 0.000 1.073 942 H CA -0.081 55.940 56.048 -0.044 0.000 1.305 942 H CB 1.199 30.878 29.762 -0.138 0.000 1.404 942 H HN 0.363 nan 8.280 nan 0.000 0.459 943 H N 2.394 121.405 119.070 -0.098 0.000 2.421 943 H HA -0.055 4.496 4.556 -0.010 0.000 0.298 943 H C 0.003 175.099 175.328 -0.387 0.000 1.087 943 H CA 1.056 56.989 56.048 -0.192 0.000 1.330 943 H CB 0.451 30.111 29.762 -0.169 0.000 1.388 943 H HN 0.546 nan 8.280 nan 0.000 0.526 944 H N -0.782 118.264 119.070 -0.041 0.000 2.489 944 H HA 0.172 4.726 4.556 -0.004 0.000 0.343 944 H C 0.014 175.209 175.328 -0.222 0.000 1.086 944 H CA -0.472 55.559 56.048 -0.029 0.000 1.198 944 H CB 1.121 30.941 29.762 0.096 0.000 1.490 944 H HN 0.507 nan 8.280 nan 0.000 0.504 945 H N 2.268 121.481 119.070 0.239 0.000 2.672 945 H HA 0.130 4.682 4.556 -0.007 0.000 0.277 945 H C -0.036 175.181 175.328 -0.185 0.000 1.074 945 H CA 0.076 56.134 56.048 0.017 0.000 1.173 945 H CB 1.014 30.727 29.762 -0.081 0.000 1.558 945 H HN 0.634 nan 8.280 nan 0.000 0.539 946 H N 0.000 119.177 119.070 0.178 0.000 2.539 946 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 946 H CA 0.000 56.120 56.048 0.119 0.000 1.023 946 H CB 0.000 29.830 29.762 0.113 0.000 1.292 946 H HN 0.000 nan 8.280 nan 0.000 0.496