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 2pip_1_L DATA FIRST_RESID 670 DATA SEQUENCE QPIFLNVLEA IEPGVVCAGH DNNQPDSFAA LLSSLNELGE RQLVHVVKWA DATA SEQUENCE KALPGFRNLH VDDQMAVIQY SWMGLMVFAM GWRSFTNVNS RMLYFAPDLV DATA SEQUENCE FNEYRMHKSR MYSQCVRMRH LSQEFGWLQI TPQEFLCMKA LLLFSIIPVD DATA SEQUENCE GLKNQKFFDE LRMNYIKELD RIIACKRKNP TSCSRRFYQL TKLLDSVQPI DATA SEQUENCE ARELHQFTFD LLIKSHMVSV DFPEMMAEII SVQVPKILSG KVKPIYFHT 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 670 Q HA 0.000 nan 4.340 nan 0.000 0.214 670 Q C 0.000 176.040 176.000 0.066 0.000 1.003 670 Q CA 0.000 55.878 55.803 0.125 0.000 1.022 670 Q CB 0.000 28.811 28.738 0.122 0.000 1.108 671 P HA -0.036 nan 4.420 nan 0.000 0.220 671 P C 1.177 178.515 177.300 0.063 0.000 1.148 671 P CA 0.636 63.770 63.100 0.057 0.000 0.803 671 P CB 0.194 31.918 31.700 0.039 0.000 0.782 672 I N -0.993 119.617 120.570 0.066 0.000 2.068 672 I HA -0.273 3.898 4.170 0.002 0.000 0.238 672 I C 2.175 178.343 176.117 0.085 0.000 1.046 672 I CA 1.612 62.951 61.300 0.065 0.000 1.306 672 I CB -1.516 36.522 38.000 0.064 0.000 1.023 672 I HN -0.029 nan 8.210 nan 0.000 0.399 673 F N 1.437 121.369 119.950 -0.031 0.000 2.069 673 F HA -0.233 4.295 4.527 0.002 0.000 0.298 673 F C 2.536 178.330 175.800 -0.010 0.000 1.113 673 F CA 1.676 59.649 58.000 -0.045 0.000 1.214 673 F CB -0.559 38.391 39.000 -0.084 0.000 0.978 673 F HN -0.080 nan 8.300 nan 0.000 0.474 674 L N 0.059 121.327 121.223 0.075 0.000 2.042 674 L HA -0.303 4.039 4.340 0.002 0.000 0.210 674 L C 2.331 179.167 176.870 -0.057 0.000 1.076 674 L CA 1.367 56.203 54.840 -0.007 0.000 0.749 674 L CB -0.854 41.251 42.059 0.077 0.000 0.893 674 L HN 0.213 nan 8.230 nan 0.000 0.432 675 N N -0.244 118.441 118.700 -0.025 0.000 2.043 675 N HA -0.164 4.578 4.740 0.002 0.000 0.193 675 N C 1.850 177.330 175.510 -0.051 0.000 1.037 675 N CA 1.576 54.613 53.050 -0.021 0.000 0.851 675 N CB -0.596 37.890 38.487 -0.002 0.000 1.027 675 N HN 0.120 nan 8.380 nan 0.000 0.422 676 V N 2.383 122.240 119.914 -0.095 0.000 2.233 676 V HA -0.227 3.894 4.120 0.002 0.000 0.247 676 V C 2.551 178.574 176.094 -0.118 0.000 1.050 676 V CA 1.424 63.657 62.300 -0.111 0.000 1.010 676 V CB -0.849 30.881 31.823 -0.155 0.000 0.637 676 V HN 0.250 nan 8.190 nan 0.000 0.444 677 L N -0.188 120.900 121.223 -0.224 0.000 2.021 677 L HA -0.277 4.065 4.340 0.002 0.000 0.215 677 L C 2.659 179.530 176.870 0.002 0.000 1.074 677 L CA 2.198 56.968 54.840 -0.117 0.000 0.760 677 L CB -0.915 41.018 42.059 -0.209 0.000 0.889 677 L HN 0.459 nan 8.230 nan 0.000 0.433 678 E N 0.078 120.266 120.200 -0.020 0.000 2.110 678 E HA -0.180 4.171 4.350 0.002 0.000 0.193 678 E C 2.261 178.882 176.600 0.035 0.000 0.988 678 E CA 1.122 57.534 56.400 0.019 0.000 0.804 678 E CB -0.151 29.558 29.700 0.016 0.000 0.745 678 E HN 0.515 nan 8.360 nan 0.000 0.458 679 A N 1.519 124.351 122.820 0.021 0.000 1.968 679 A HA -0.085 4.237 4.320 0.002 0.000 0.217 679 A C 2.194 179.812 177.584 0.058 0.000 1.169 679 A CA 0.888 52.944 52.037 0.031 0.000 0.638 679 A CB -0.587 18.421 19.000 0.013 0.000 0.812 679 A HN 0.398 nan 8.150 nan 0.000 0.446 680 I N -3.027 117.593 120.570 0.084 0.000 3.883 680 I HA 0.228 4.400 4.170 0.002 0.000 0.326 680 I C 0.496 176.773 176.117 0.267 0.000 1.283 680 I CA -0.122 61.271 61.300 0.155 0.000 1.161 680 I CB -0.142 37.931 38.000 0.120 0.000 1.012 680 I HN 0.054 nan 8.210 nan 0.000 0.421 681 E N 4.069 124.379 120.200 0.184 0.000 2.585 681 E HA 0.144 4.495 4.350 0.002 0.000 0.252 681 E C -2.055 174.588 176.600 0.072 0.000 0.981 681 E CA -1.457 55.004 56.400 0.101 0.000 0.943 681 E CB 0.081 29.817 29.700 0.061 0.000 0.923 681 E HN 0.270 nan 8.360 nan 0.000 0.486 682 P HA 0.089 nan 4.420 nan 0.000 0.267 682 P C -0.046 177.263 177.300 0.015 0.000 1.201 682 P CA 0.157 63.287 63.100 0.050 0.000 0.775 682 P CB 0.803 32.490 31.700 -0.023 0.000 0.854 683 G N 0.664 109.481 108.800 0.030 0.000 2.525 683 G HA2 0.349 4.311 3.960 0.002 0.000 0.287 683 G HA3 0.349 4.311 3.960 0.002 0.000 0.287 683 G C -0.587 174.270 174.900 -0.071 0.000 1.350 683 G CA -0.630 44.469 45.100 -0.001 0.000 1.039 683 G HN 0.395 nan 8.290 nan 0.000 0.513 684 V N -0.240 119.649 119.914 -0.041 0.000 2.585 684 V HA 0.233 4.355 4.120 0.002 0.000 0.296 684 V C 0.139 176.181 176.094 -0.087 0.000 1.035 684 V CA -0.084 62.193 62.300 -0.039 0.000 1.084 684 V CB 1.017 32.843 31.823 0.005 0.000 0.953 684 V HN 0.347 nan 8.190 nan 0.000 0.483 685 V N 4.831 124.684 119.914 -0.103 0.000 2.448 685 V HA 0.341 4.463 4.120 0.002 0.000 0.295 685 V C 0.083 176.154 176.094 -0.037 0.000 1.025 685 V CA -0.577 61.647 62.300 -0.127 0.000 0.859 685 V CB 1.596 33.281 31.823 -0.230 0.000 0.988 685 V HN 1.016 nan 8.190 nan 0.000 0.431 686 C N 3.065 122.356 119.300 -0.015 0.000 2.443 686 C HA 0.631 5.092 4.460 0.002 0.000 0.369 686 C C 1.698 176.691 174.990 0.004 0.000 1.241 686 C CA 0.220 59.240 59.018 0.003 0.000 2.413 686 C CB 1.144 28.891 27.740 0.012 0.000 2.451 686 C HN 1.024 nan 8.230 nan 0.000 0.595 687 A N 0.700 123.526 122.820 0.009 0.000 2.063 687 A HA 0.474 4.796 4.320 0.002 0.000 0.211 687 A C 1.710 179.309 177.584 0.025 0.000 1.177 687 A CA 1.037 53.078 52.037 0.007 0.000 0.759 687 A CB -0.703 18.294 19.000 -0.005 0.000 0.857 687 A HN 2.123 nan 8.150 nan 0.000 0.468 688 G N -1.176 107.648 108.800 0.040 0.000 2.132 688 G HA2 -0.265 3.697 3.960 0.002 0.000 0.234 688 G HA3 -0.265 3.697 3.960 0.002 0.000 0.234 688 G C 0.090 175.022 174.900 0.054 0.000 0.989 688 G CA 0.444 45.564 45.100 0.034 0.000 0.676 688 G HN 0.960 nan 8.290 nan 0.000 0.522 689 H N 0.901 119.959 119.070 -0.019 0.000 2.790 689 H HA 0.464 5.022 4.556 0.003 0.000 0.358 689 H C -0.019 175.304 175.328 -0.009 0.000 1.103 689 H CA 0.524 56.564 56.048 -0.014 0.000 1.426 689 H CB 1.066 30.827 29.762 -0.002 0.000 1.424 689 H HN 0.087 nan 8.280 nan 0.000 0.599 690 D N 3.157 123.195 120.400 -0.604 0.000 2.499 690 D HA 0.034 4.676 4.640 0.002 0.000 0.225 690 D C -0.028 176.018 176.300 -0.424 0.000 1.124 690 D CA -0.265 53.507 54.000 -0.380 0.000 0.938 690 D CB -0.266 40.371 40.800 -0.273 0.000 1.014 690 D HN 0.546 nan 8.370 nan 0.000 0.517 691 N N 2.624 121.228 118.700 -0.159 0.000 2.609 691 N HA -0.077 4.664 4.740 0.002 0.000 0.190 691 N C 0.786 176.285 175.510 -0.018 0.000 1.157 691 N CA 0.199 53.249 53.050 0.001 0.000 0.918 691 N CB 0.285 38.822 38.487 0.084 0.000 0.978 691 N HN 0.479 nan 8.380 nan 0.000 0.448 692 N N 0.455 119.120 118.700 -0.058 0.000 2.368 692 N HA -0.015 4.726 4.740 0.002 0.000 0.176 692 N C 0.315 175.806 175.510 -0.031 0.000 1.021 692 N CA 0.453 53.482 53.050 -0.035 0.000 0.888 692 N CB 0.339 38.804 38.487 -0.038 0.000 0.995 692 N HN 0.261 nan 8.380 nan 0.000 0.437 693 Q N 1.560 121.326 119.800 -0.057 0.000 2.293 693 Q HA 0.314 4.656 4.340 0.002 0.000 0.251 693 Q C -2.151 173.853 176.000 0.006 0.000 0.930 693 Q CA -1.541 54.242 55.803 -0.034 0.000 0.893 693 Q CB 0.416 29.118 28.738 -0.061 0.000 1.215 693 Q HN 0.088 nan 8.270 nan 0.000 0.425 694 P HA -0.054 nan 4.420 nan 0.000 0.266 694 P C -0.672 176.688 177.300 0.099 0.000 1.193 694 P CA 0.123 63.263 63.100 0.067 0.000 0.770 694 P CB 0.494 32.231 31.700 0.061 0.000 0.836 695 D N 0.493 120.984 120.400 0.151 0.000 2.423 695 D HA 0.251 4.893 4.640 0.002 0.000 0.238 695 D C 0.333 176.701 176.300 0.113 0.000 1.142 695 D CA 0.760 54.847 54.000 0.145 0.000 0.884 695 D CB 0.334 41.227 40.800 0.156 0.000 1.199 695 D HN 0.386 nan 8.370 nan 0.000 0.438 696 S N 0.431 116.186 115.700 0.091 0.000 2.552 696 S HA 0.194 4.665 4.470 0.002 0.000 0.272 696 S C 0.318 174.993 174.600 0.124 0.000 1.150 696 S CA -0.889 57.375 58.200 0.106 0.000 0.849 696 S CB 0.655 63.915 63.200 0.100 0.000 1.113 696 S HN 0.249 nan 8.310 nan 0.000 0.458 697 F N 2.814 122.769 119.950 0.009 0.000 2.065 697 F HA 0.008 4.537 4.527 0.003 0.000 0.298 697 F C 2.485 178.306 175.800 0.035 0.000 1.112 697 F CA 2.635 60.647 58.000 0.020 0.000 1.212 697 F CB -1.002 38.013 39.000 0.025 0.000 0.975 697 F HN 0.892 nan 8.300 nan 0.000 0.476 698 A N 0.476 123.281 122.820 -0.025 0.000 1.873 698 A HA -0.147 4.174 4.320 0.002 0.000 0.218 698 A C 2.470 179.975 177.584 -0.132 0.000 1.193 698 A CA 2.552 54.510 52.037 -0.131 0.000 0.629 698 A CB -1.712 17.297 19.000 0.016 0.000 0.826 698 A HN 0.582 nan 8.150 nan 0.000 0.447 699 A N -0.516 122.289 122.820 -0.025 0.000 1.877 699 A HA -0.031 4.290 4.320 0.002 0.000 0.216 699 A C 2.235 179.860 177.584 0.068 0.000 1.186 699 A CA 1.542 53.605 52.037 0.043 0.000 0.620 699 A CB -0.666 18.398 19.000 0.106 0.000 0.822 699 A HN 0.478 nan 8.150 nan 0.000 0.443 700 L N -0.701 120.532 121.223 0.017 0.000 1.994 700 L HA -0.174 4.167 4.340 0.002 0.000 0.208 700 L C 2.579 179.376 176.870 -0.121 0.000 1.071 700 L CA 0.874 55.683 54.840 -0.052 0.000 0.745 700 L CB -0.512 41.524 42.059 -0.039 0.000 0.892 700 L HN 0.307 nan 8.230 nan 0.000 0.431 701 L N -0.641 120.435 121.223 -0.244 0.000 2.046 701 L HA -0.173 4.168 4.340 0.002 0.000 0.208 701 L C 2.725 179.398 176.870 -0.328 0.000 1.077 701 L CA 1.612 56.256 54.840 -0.327 0.000 0.747 701 L CB -1.183 40.534 42.059 -0.570 0.000 0.896 701 L HN 0.244 nan 8.230 nan 0.000 0.432 702 S N -0.375 115.153 115.700 -0.286 0.000 2.370 702 S HA -0.169 4.303 4.470 0.002 0.000 0.226 702 S C 2.178 176.670 174.600 -0.180 0.000 1.033 702 S CA 1.558 59.613 58.200 -0.241 0.000 1.011 702 S CB -0.052 63.060 63.200 -0.146 0.000 0.852 702 S HN 0.416 nan 8.310 nan 0.000 0.457 703 S N 1.515 117.150 115.700 -0.107 0.000 2.368 703 S HA 0.051 4.523 4.470 0.002 0.000 0.224 703 S C 1.806 176.309 174.600 -0.162 0.000 1.029 703 S CA 0.837 58.999 58.200 -0.063 0.000 0.988 703 S CB -0.404 62.820 63.200 0.041 0.000 0.838 703 S HN 0.362 nan 8.310 nan 0.000 0.462 704 L N 1.674 122.744 121.223 -0.255 0.000 2.042 704 L HA -0.170 4.171 4.340 0.002 0.000 0.210 704 L C 2.249 178.971 176.870 -0.246 0.000 1.076 704 L CA 0.960 55.596 54.840 -0.340 0.000 0.749 704 L CB -0.680 41.114 42.059 -0.441 0.000 0.893 704 L HN 0.271 nan 8.230 nan 0.000 0.432 705 N N -0.194 118.339 118.700 -0.279 0.000 2.084 705 N HA -0.214 4.528 4.740 0.002 0.000 0.190 705 N C 1.795 177.198 175.510 -0.179 0.000 1.030 705 N CA 1.266 54.140 53.050 -0.293 0.000 0.849 705 N CB -0.236 37.923 38.487 -0.548 0.000 1.012 705 N HN 0.271 nan 8.380 nan 0.000 0.423 706 E N 1.253 121.363 120.200 -0.151 0.000 2.038 706 E HA -0.134 4.217 4.350 0.002 0.000 0.195 706 E C 1.920 178.484 176.600 -0.061 0.000 1.000 706 E CA 0.727 57.075 56.400 -0.087 0.000 0.803 706 E CB -0.661 29.001 29.700 -0.062 0.000 0.750 706 E HN 0.221 nan 8.360 nan 0.000 0.448 707 L N 0.288 121.470 121.223 -0.068 0.000 2.081 707 L HA -0.083 4.258 4.340 0.002 0.000 0.212 707 L C 2.171 179.032 176.870 -0.016 0.000 1.080 707 L CA 2.613 57.428 54.840 -0.041 0.000 0.754 707 L CB -1.134 40.885 42.059 -0.067 0.000 0.893 707 L HN 0.262 nan 8.230 nan 0.000 0.433 708 G N -1.247 107.535 108.800 -0.030 0.000 2.421 708 G HA2 -0.342 3.619 3.960 0.002 0.000 0.216 708 G HA3 -0.342 3.619 3.960 0.002 0.000 0.216 708 G C 1.435 176.317 174.900 -0.031 0.000 1.171 708 G CA 0.863 45.971 45.100 0.012 0.000 0.775 708 G HN 0.511 nan 8.290 nan 0.000 0.543 709 E N 0.618 120.782 120.200 -0.059 0.000 2.012 709 E HA -0.131 4.221 4.350 0.002 0.000 0.197 709 E C 2.674 179.271 176.600 -0.005 0.000 1.007 709 E CA 1.275 57.640 56.400 -0.058 0.000 0.816 709 E CB -0.202 29.469 29.700 -0.049 0.000 0.762 709 E HN 0.410 nan 8.360 nan 0.000 0.451 710 R N -0.078 120.435 120.500 0.022 0.000 2.113 710 R HA -0.201 4.141 4.340 0.002 0.000 0.244 710 R C 2.584 178.983 176.300 0.164 0.000 1.142 710 R CA 1.738 57.888 56.100 0.083 0.000 0.953 710 R CB -0.422 29.919 30.300 0.068 0.000 0.860 710 R HN 0.322 nan 8.270 nan 0.000 0.438 711 Q N 0.575 120.437 119.800 0.103 0.000 2.084 711 Q HA -0.134 4.208 4.340 0.002 0.000 0.202 711 Q C 2.256 178.341 176.000 0.143 0.000 0.978 711 Q CA 0.976 56.849 55.803 0.117 0.000 0.844 711 Q CB -0.343 28.442 28.738 0.078 0.000 0.898 711 Q HN 0.220 nan 8.270 nan 0.000 0.426 712 L N 0.449 121.721 121.223 0.080 0.000 2.081 712 L HA -0.177 4.164 4.340 0.002 0.000 0.212 712 L C 2.212 179.117 176.870 0.059 0.000 1.080 712 L CA 1.386 56.252 54.840 0.043 0.000 0.754 712 L CB -0.593 41.415 42.059 -0.085 0.000 0.893 712 L HN -0.039 nan 8.230 nan 0.000 0.433 713 V N -1.032 118.917 119.914 0.058 0.000 2.358 713 V HA -0.314 3.808 4.120 0.002 0.000 0.246 713 V C 2.347 178.443 176.094 0.003 0.000 1.047 713 V CA 2.032 64.337 62.300 0.009 0.000 1.035 713 V CB -0.874 30.930 31.823 -0.031 0.000 0.658 713 V HN 0.555 nan 8.190 nan 0.000 0.452 714 H N -0.968 118.126 119.070 0.040 0.000 2.423 714 H HA -0.051 4.507 4.556 0.002 0.000 0.297 714 H C 2.130 177.521 175.328 0.106 0.000 1.075 714 H CA 1.504 57.587 56.048 0.058 0.000 1.342 714 H CB -0.124 29.659 29.762 0.034 0.000 1.395 714 H HN 0.217 nan 8.280 nan 0.000 0.530 715 V N -0.274 119.771 119.914 0.217 0.000 2.427 715 V HA -0.195 3.927 4.120 0.002 0.000 0.248 715 V C 2.245 178.484 176.094 0.242 0.000 1.051 715 V CA 1.261 63.710 62.300 0.248 0.000 1.048 715 V CB -0.349 31.593 31.823 0.200 0.000 0.666 715 V HN 0.265 nan 8.190 nan 0.000 0.456 716 V N -0.157 119.830 119.914 0.122 0.000 2.295 716 V HA -0.280 3.841 4.120 0.002 0.000 0.246 716 V C 2.390 178.487 176.094 0.004 0.000 1.049 716 V CA 2.117 64.444 62.300 0.045 0.000 1.024 716 V CB -0.671 31.168 31.823 0.026 0.000 0.648 716 V HN 0.506 nan 8.190 nan 0.000 0.447 717 K N -1.157 119.263 120.400 0.033 0.000 2.097 717 K HA -0.190 4.131 4.320 0.002 0.000 0.205 717 K C 1.820 178.439 176.600 0.031 0.000 1.050 717 K CA 1.654 57.947 56.287 0.011 0.000 0.938 717 K CB -0.314 32.184 32.500 -0.004 0.000 0.718 717 K HN 0.628 nan 8.250 nan 0.000 0.442 718 W N 1.543 122.792 121.300 -0.085 0.000 2.352 718 W HA -0.215 4.446 4.660 0.002 0.000 0.322 718 W C 2.143 178.542 176.519 -0.200 0.000 1.208 718 W CA 2.156 59.443 57.345 -0.097 0.000 1.286 718 W CB -0.766 28.657 29.460 -0.062 0.000 1.167 718 W HN 0.044 nan 8.180 nan 0.000 0.469 719 A N 0.485 122.993 122.820 -0.520 0.000 1.917 719 A HA -0.239 4.083 4.320 0.002 0.000 0.219 719 A C 1.824 178.693 177.584 -1.191 0.000 1.182 719 A CA 1.855 53.187 52.037 -1.175 0.000 0.633 719 A CB -0.906 17.534 19.000 -0.933 0.000 0.819 719 A HN 0.358 nan 8.150 nan 0.000 0.448 720 K N -0.522 119.513 120.400 -0.609 0.000 3.165 720 K HA 0.371 4.693 4.320 0.002 0.000 0.270 720 K C 0.422 176.932 176.600 -0.151 0.000 1.111 720 K CA 0.331 56.469 56.287 -0.249 0.000 1.216 720 K CB -0.215 32.258 32.500 -0.046 0.000 1.229 720 K HN 0.462 nan 8.250 nan 0.000 0.435 721 A N -0.004 122.667 122.820 -0.249 0.000 2.732 721 A HA 0.184 4.506 4.320 0.002 0.000 0.201 721 A C 0.032 177.512 177.584 -0.173 0.000 1.390 721 A CA -0.445 51.502 52.037 -0.151 0.000 1.064 721 A CB 0.374 19.297 19.000 -0.128 0.000 1.348 721 A HN 0.221 nan 8.150 nan 0.000 0.565 722 L N 1.804 122.853 121.223 -0.290 0.000 2.426 722 L HA 0.261 4.603 4.340 0.002 0.000 0.271 722 L C -2.290 174.649 176.870 0.115 0.000 1.169 722 L CA -1.711 53.036 54.840 -0.155 0.000 0.836 722 L CB 0.530 42.425 42.059 -0.274 0.000 1.112 722 L HN 0.038 nan 8.230 nan 0.000 0.465 723 P HA -0.000 nan 4.420 nan 0.000 0.261 723 P C 0.676 178.140 177.300 0.273 0.000 1.183 723 P CA 0.750 63.969 63.100 0.198 0.000 0.761 723 P CB 0.601 32.419 31.700 0.197 0.000 0.785 724 G N 2.873 111.777 108.800 0.173 0.000 2.196 724 G HA2 -0.375 3.586 3.960 0.002 0.000 0.268 724 G HA3 -0.375 3.586 3.960 0.002 0.000 0.268 724 G C 0.791 175.786 174.900 0.159 0.000 0.975 724 G CA 0.239 45.419 45.100 0.133 0.000 0.648 724 G HN 0.509 nan 8.290 nan 0.000 0.538 725 F N 1.268 121.273 119.950 0.092 0.000 2.216 725 F HA 0.064 4.592 4.527 0.002 0.000 0.300 725 F C 2.444 178.270 175.800 0.043 0.000 1.085 725 F CA 1.851 59.914 58.000 0.104 0.000 1.326 725 F CB -0.015 39.022 39.000 0.061 0.000 1.027 725 F HN 0.238 nan 8.300 nan 0.000 0.497 726 R N 0.048 120.571 120.500 0.038 0.000 2.328 726 R HA -0.001 4.340 4.340 0.002 0.000 0.200 726 R C 0.951 177.138 176.300 -0.189 0.000 0.983 726 R CA 0.358 56.409 56.100 -0.081 0.000 1.062 726 R CB -0.439 29.859 30.300 -0.004 0.000 0.956 726 R HN 0.240 nan 8.270 nan 0.000 0.479 727 N N 0.334 118.910 118.700 -0.207 0.000 2.463 727 N HA 0.037 4.779 4.740 0.002 0.000 0.181 727 N C 0.191 175.408 175.510 -0.488 0.000 1.078 727 N CA 0.511 53.349 53.050 -0.353 0.000 0.902 727 N CB 0.289 38.653 38.487 -0.206 0.000 0.970 727 N HN 0.146 nan 8.380 nan 0.000 0.451 728 L N 0.566 121.600 121.223 -0.315 0.000 2.399 728 L HA 0.168 4.509 4.340 0.002 0.000 0.266 728 L C 0.980 177.751 176.870 -0.165 0.000 1.114 728 L CA -0.697 54.029 54.840 -0.190 0.000 0.804 728 L CB 0.654 42.565 42.059 -0.246 0.000 1.146 728 L HN 0.226 nan 8.230 nan 0.000 0.451 729 H N 1.232 120.244 119.070 -0.098 0.000 2.871 729 H HA -0.048 4.509 4.556 0.002 0.000 0.355 729 H C 0.846 176.125 175.328 -0.082 0.000 1.092 729 H CA 0.401 56.409 56.048 -0.067 0.000 1.420 729 H CB 1.641 31.412 29.762 0.014 0.000 1.400 729 H HN 0.465 nan 8.280 nan 0.000 0.604 730 V N 4.593 124.391 119.914 -0.193 0.000 2.453 730 V HA -0.252 3.870 4.120 0.002 0.000 0.252 730 V C 1.536 177.718 176.094 0.145 0.000 1.068 730 V CA 2.565 64.844 62.300 -0.036 0.000 1.070 730 V CB -0.195 31.563 31.823 -0.109 0.000 0.664 730 V HN 0.750 nan 8.190 nan 0.000 0.461 731 D N -0.517 120.137 120.400 0.424 0.000 2.194 731 D HA -0.094 4.547 4.640 0.002 0.000 0.204 731 D C 1.779 178.130 176.300 0.084 0.000 0.964 731 D CA 1.277 55.387 54.000 0.184 0.000 0.846 731 D CB -0.170 40.676 40.800 0.077 0.000 0.962 731 D HN 0.523 nan 8.370 nan 0.000 0.490 732 D N 0.676 121.139 120.400 0.105 0.000 2.234 732 D HA -0.071 4.570 4.640 0.002 0.000 0.205 732 D C 2.026 178.351 176.300 0.041 0.000 0.962 732 D CA 0.442 54.474 54.000 0.054 0.000 0.855 732 D CB -0.055 40.791 40.800 0.078 0.000 0.951 732 D HN 0.298 nan 8.370 nan 0.000 0.500 733 Q N 0.033 119.832 119.800 -0.002 0.000 2.050 733 Q HA -0.109 4.232 4.340 0.002 0.000 0.202 733 Q C 2.197 178.294 176.000 0.161 0.000 0.980 733 Q CA 1.031 56.819 55.803 -0.025 0.000 0.840 733 Q CB -0.087 28.614 28.738 -0.063 0.000 0.898 733 Q HN 0.262 nan 8.270 nan 0.000 0.424 734 M N -0.168 119.483 119.600 0.084 0.000 2.175 734 M HA -0.134 4.347 4.480 0.002 0.000 0.264 734 M C 2.038 178.306 176.300 -0.052 0.000 1.063 734 M CA 1.436 56.760 55.300 0.040 0.000 1.119 734 M CB -0.062 32.543 32.600 0.009 0.000 1.377 734 M HN 0.237 nan 8.290 nan 0.000 0.415 735 A N 0.152 122.916 122.820 -0.093 0.000 1.865 735 A HA -0.169 4.152 4.320 0.002 0.000 0.217 735 A C 2.086 179.507 177.584 -0.271 0.000 1.191 735 A CA 2.323 54.185 52.037 -0.292 0.000 0.623 735 A CB -1.537 17.411 19.000 -0.087 0.000 0.826 735 A HN 0.565 nan 8.150 nan 0.000 0.444 736 V N -1.277 118.663 119.914 0.043 0.000 2.332 736 V HA -0.264 3.858 4.120 0.002 0.000 0.248 736 V C 2.278 178.460 176.094 0.148 0.000 1.055 736 V CA 2.130 64.535 62.300 0.175 0.000 1.038 736 V CB -1.073 30.912 31.823 0.270 0.000 0.651 736 V HN 0.501 nan 8.190 nan 0.000 0.450 737 I N 0.125 120.777 120.570 0.136 0.000 2.179 737 I HA -0.250 3.921 4.170 0.002 0.000 0.242 737 I C 3.008 179.247 176.117 0.202 0.000 1.088 737 I CA 2.102 63.496 61.300 0.156 0.000 1.357 737 I CB -0.579 37.500 38.000 0.132 0.000 1.051 737 I HN 0.327 nan 8.210 nan 0.000 0.409 738 Q N -0.367 119.463 119.800 0.049 0.000 2.291 738 Q HA -0.198 4.144 4.340 0.002 0.000 0.206 738 Q C 1.816 177.995 176.000 0.298 0.000 0.976 738 Q CA 1.457 57.300 55.803 0.066 0.000 0.875 738 Q CB 0.050 28.662 28.738 -0.209 0.000 0.927 738 Q HN 0.543 nan 8.270 nan 0.000 0.450 739 Y N -1.305 119.152 120.300 0.261 0.000 2.479 739 Y HA 0.025 4.577 4.550 0.003 0.000 0.283 739 Y C 2.410 178.371 175.900 0.101 0.000 1.109 739 Y CA 0.768 58.959 58.100 0.152 0.000 1.239 739 Y CB -0.067 38.428 38.460 0.057 0.000 1.108 739 Y HN 0.076 nan 8.280 nan 0.000 0.548 740 S N 0.384 116.249 115.700 0.274 0.000 2.556 740 S HA -0.053 4.418 4.470 0.002 0.000 0.216 740 S C 1.707 176.362 174.600 0.091 0.000 0.970 740 S CA -0.206 58.072 58.200 0.130 0.000 0.912 740 S CB -1.007 62.257 63.200 0.107 0.000 0.790 740 S HN 0.603 nan 8.310 nan 0.000 0.504 741 W N 1.540 122.923 121.300 0.138 0.000 2.304 741 W HA -0.251 4.411 4.660 0.003 0.000 0.315 741 W C 1.650 178.236 176.519 0.111 0.000 1.233 741 W CA 1.285 58.698 57.345 0.113 0.000 1.261 741 W CB -1.317 28.208 29.460 0.108 0.000 1.150 741 W HN 0.405 nan 8.180 nan 0.000 0.494 742 M N 2.808 121.841 119.600 -0.945 0.000 2.082 742 M HA -0.013 4.468 4.480 0.002 0.000 0.258 742 M C 2.504 178.605 176.300 -0.332 0.000 1.071 742 M CA 3.139 57.905 55.300 -0.890 0.000 1.103 742 M CB -1.462 30.451 32.600 -1.146 0.000 1.307 742 M HN 0.062 nan 8.290 nan 0.000 0.409 743 G N -0.004 108.643 108.800 -0.255 0.000 2.476 743 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 743 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 743 G C 1.585 176.492 174.900 0.012 0.000 1.164 743 G CA 1.306 46.344 45.100 -0.102 0.000 0.768 743 G HN 0.517 nan 8.290 nan 0.000 0.560 744 L N -0.406 120.827 121.223 0.017 0.000 2.042 744 L HA -0.089 4.253 4.340 0.002 0.000 0.210 744 L C 3.107 180.029 176.870 0.087 0.000 1.076 744 L CA 1.240 56.109 54.840 0.047 0.000 0.749 744 L CB -0.257 41.824 42.059 0.037 0.000 0.893 744 L HN 0.259 nan 8.230 nan 0.000 0.432 745 M N -1.554 118.104 119.600 0.096 0.000 2.254 745 M HA -0.154 4.328 4.480 0.002 0.000 0.265 745 M C 2.203 178.580 176.300 0.128 0.000 1.066 745 M CA 1.086 56.458 55.300 0.121 0.000 1.123 745 M CB -0.084 32.623 32.600 0.179 0.000 1.388 745 M HN 0.070 nan 8.290 nan 0.000 0.425 746 V N -0.411 119.571 119.914 0.114 0.000 2.323 746 V HA -0.241 3.880 4.120 0.002 0.000 0.244 746 V C 2.064 178.288 176.094 0.217 0.000 1.041 746 V CA 1.674 64.046 62.300 0.122 0.000 1.025 746 V CB -0.628 31.236 31.823 0.069 0.000 0.656 746 V HN 0.344 nan 8.190 nan 0.000 0.451 747 F N 1.339 121.370 119.950 0.135 0.000 2.171 747 F HA -0.138 4.391 4.527 0.002 0.000 0.300 747 F C 2.238 178.268 175.800 0.383 0.000 1.090 747 F CA 1.346 59.521 58.000 0.292 0.000 1.293 747 F CB -0.431 38.714 39.000 0.240 0.000 1.013 747 F HN 0.087 nan 8.300 nan 0.000 0.486 748 A N -0.122 122.896 122.820 0.331 0.000 1.968 748 A HA -0.138 4.184 4.320 0.002 0.000 0.217 748 A C 2.266 179.895 177.584 0.075 0.000 1.169 748 A CA 1.418 53.604 52.037 0.247 0.000 0.638 748 A CB -0.712 18.382 19.000 0.157 0.000 0.812 748 A HN 0.442 nan 8.150 nan 0.000 0.446 749 M N 0.201 119.837 119.600 0.060 0.000 2.200 749 M HA -0.053 4.428 4.480 0.002 0.000 0.265 749 M C 1.946 178.189 176.300 -0.095 0.000 1.066 749 M CA 1.842 57.127 55.300 -0.025 0.000 1.127 749 M CB -1.166 31.414 32.600 -0.034 0.000 1.379 749 M HN 0.359 nan 8.290 nan 0.000 0.420 750 G N -0.544 108.242 108.800 -0.023 0.000 2.421 750 G HA2 -0.255 3.707 3.960 0.002 0.000 0.217 750 G HA3 -0.255 3.707 3.960 0.002 0.000 0.217 750 G C 1.439 176.243 174.900 -0.160 0.000 1.143 750 G CA 0.338 45.454 45.100 0.027 0.000 0.784 750 G HN 0.699 nan 8.290 nan 0.000 0.541 751 W N 1.621 122.476 121.300 -0.742 0.000 2.418 751 W HA 0.015 4.676 4.660 0.002 0.000 0.292 751 W C 2.362 178.448 176.519 -0.721 0.000 1.213 751 W CA 0.712 57.287 57.345 -1.283 0.000 1.283 751 W CB 0.005 28.300 29.460 -1.942 0.000 1.119 751 W HN 0.166 nan 8.180 nan 0.000 0.542 752 R N 0.249 120.474 120.500 -0.459 0.000 2.075 752 R HA -0.112 4.229 4.340 0.002 0.000 0.232 752 R C 2.423 178.400 176.300 -0.538 0.000 1.126 752 R CA 1.887 57.691 56.100 -0.492 0.000 0.963 752 R CB -0.734 29.411 30.300 -0.258 0.000 0.858 752 R HN 0.022 nan 8.270 nan 0.000 0.435 753 S N 0.950 116.447 115.700 -0.337 0.000 2.382 753 S HA -0.155 4.316 4.470 0.002 0.000 0.228 753 S C 1.521 175.949 174.600 -0.286 0.000 1.027 753 S CA 1.239 59.295 58.200 -0.239 0.000 0.991 753 S CB -0.309 62.794 63.200 -0.162 0.000 0.823 753 S HN 0.311 nan 8.310 nan 0.000 0.469 754 F N 3.138 122.790 119.950 -0.496 0.000 2.146 754 F HA -0.116 4.412 4.527 0.003 0.000 0.298 754 F C 2.566 178.010 175.800 -0.594 0.000 1.096 754 F CA 1.809 59.498 58.000 -0.519 0.000 1.275 754 F CB -1.095 37.559 39.000 -0.578 0.000 1.008 754 F HN 0.287 nan 8.300 nan 0.000 0.480 755 T N -1.933 111.954 114.554 -1.112 0.000 2.978 755 T HA -0.046 4.306 4.350 0.002 0.000 0.262 755 T C 1.615 175.866 174.700 -0.748 0.000 1.063 755 T CA 1.112 62.542 62.100 -1.117 0.000 1.140 755 T CB -0.465 67.763 68.868 -1.066 0.000 0.886 755 T HN 0.264 nan 8.240 nan 0.000 0.470 756 N N 1.573 119.872 118.700 -0.668 0.000 2.402 756 N HA 0.079 4.820 4.740 0.002 0.000 0.174 756 N C 1.333 176.623 175.510 -0.366 0.000 1.027 756 N CA 1.310 54.028 53.050 -0.554 0.000 0.891 756 N CB 0.611 38.583 38.487 -0.859 0.000 1.016 756 N HN 0.581 nan 8.380 nan 0.000 0.439 757 V N -2.674 117.047 119.914 -0.322 0.000 3.157 757 V HA 0.340 4.462 4.120 0.002 0.000 0.361 757 V C 0.108 176.089 176.094 -0.189 0.000 1.421 757 V CA -0.699 61.487 62.300 -0.188 0.000 1.213 757 V CB -0.604 31.179 31.823 -0.067 0.000 1.164 757 V HN 0.029 nan 8.190 nan 0.000 0.559 758 N N 2.105 120.633 118.700 -0.286 0.000 2.699 758 N HA -0.282 4.460 4.740 0.002 0.000 0.256 758 N C 0.726 176.174 175.510 -0.104 0.000 0.993 758 N CA 1.127 54.047 53.050 -0.217 0.000 0.759 758 N CB -1.265 37.116 38.487 -0.177 0.000 0.906 758 N HN 1.010 nan 8.380 nan 0.000 0.541 759 S N -2.671 112.967 115.700 -0.103 0.000 3.011 759 S HA -0.304 4.168 4.470 0.002 0.000 0.278 759 S C 1.374 175.924 174.600 -0.084 0.000 1.300 759 S CA 1.009 59.149 58.200 -0.099 0.000 1.248 759 S CB -0.698 62.419 63.200 -0.140 0.000 1.517 759 S HN 0.609 nan 8.310 nan 0.000 0.685 760 R N -0.164 120.296 120.500 -0.067 0.000 2.105 760 R HA 0.089 4.431 4.340 0.002 0.000 0.239 760 R C 0.848 177.138 176.300 -0.017 0.000 1.135 760 R CA 1.368 57.448 56.100 -0.034 0.000 0.967 760 R CB -0.208 30.076 30.300 -0.027 0.000 0.861 760 R HN 0.584 nan 8.270 nan 0.000 0.442 761 M N -0.552 119.035 119.600 -0.022 0.000 2.618 761 M HA 0.326 4.808 4.480 0.002 0.000 0.281 761 M C -0.948 175.317 176.300 -0.059 0.000 1.267 761 M CA -0.762 54.535 55.300 -0.005 0.000 0.845 761 M CB 2.618 35.240 32.600 0.038 0.000 1.732 761 M HN -0.244 nan 8.290 nan 0.000 0.461 762 L N 1.878 123.036 121.223 -0.109 0.000 2.325 762 L HA 0.184 4.526 4.340 0.002 0.000 0.284 762 L C -0.866 175.767 176.870 -0.394 0.000 1.089 762 L CA -0.156 54.462 54.840 -0.371 0.000 0.836 762 L CB -0.207 41.457 42.059 -0.659 0.000 1.184 762 L HN 0.576 nan 8.230 nan 0.000 0.444 763 Y N 3.983 124.040 120.300 -0.405 0.000 2.667 763 Y HA 0.120 4.671 4.550 0.002 0.000 0.340 763 Y C 0.842 176.581 175.900 -0.268 0.000 1.303 763 Y CA -0.205 57.739 58.100 -0.261 0.000 1.769 763 Y CB -0.207 38.130 38.460 -0.206 0.000 1.804 763 Y HN 0.464 nan 8.280 nan 0.000 0.451 764 F N 1.882 121.749 119.950 -0.139 0.000 2.095 764 F HA 0.004 4.532 4.527 0.002 0.000 0.298 764 F C 1.476 177.207 175.800 -0.114 0.000 1.104 764 F CA 1.244 59.154 58.000 -0.150 0.000 1.232 764 F CB -0.405 38.435 39.000 -0.266 0.000 0.987 764 F HN 0.373 nan 8.300 nan 0.000 0.475 765 A N -2.238 120.544 122.820 -0.063 0.000 2.601 765 A HA 0.497 4.819 4.320 0.002 0.000 0.291 765 A C -2.138 175.233 177.584 -0.355 0.000 1.075 765 A CA -1.004 50.974 52.037 -0.098 0.000 0.671 765 A CB 0.198 19.189 19.000 -0.016 0.000 1.277 765 A HN -0.146 nan 8.150 nan 0.000 0.417 766 P HA -0.150 nan 4.420 nan 0.000 0.216 766 P C 0.288 177.503 177.300 -0.143 0.000 1.150 766 P CA 2.040 65.053 63.100 -0.145 0.000 0.843 766 P CB 0.078 31.798 31.700 0.034 0.000 0.787 767 D N -1.786 118.571 120.400 -0.072 0.000 2.491 767 D HA 0.169 4.810 4.640 0.002 0.000 0.228 767 D C -0.025 176.291 176.300 0.027 0.000 1.183 767 D CA -0.232 53.766 54.000 -0.004 0.000 0.827 767 D CB -0.361 40.460 40.800 0.034 0.000 0.989 767 D HN 0.067 nan 8.370 nan 0.000 0.494 768 L N 0.593 121.787 121.223 -0.048 0.000 2.422 768 L HA 0.253 4.594 4.340 0.002 0.000 0.263 768 L C -1.718 175.192 176.870 0.066 0.000 1.372 768 L CA -0.538 54.310 54.840 0.014 0.000 0.857 768 L CB 1.435 43.492 42.059 -0.004 0.000 1.024 768 L HN -0.160 nan 8.230 nan 0.000 0.507 769 V N 2.750 122.694 119.914 0.050 0.000 2.370 769 V HA 0.450 4.571 4.120 0.002 0.000 0.283 769 V C -0.226 176.045 176.094 0.296 0.000 1.023 769 V CA -0.396 61.938 62.300 0.057 0.000 0.857 769 V CB 1.380 33.150 31.823 -0.088 0.000 0.985 769 V HN 0.296 nan 8.190 nan 0.000 0.443 770 F N 5.339 125.325 119.950 0.060 0.000 2.404 770 F HA 0.410 4.938 4.527 0.002 0.000 0.358 770 F C 0.731 176.566 175.800 0.057 0.000 1.120 770 F CA -1.098 56.963 58.000 0.102 0.000 1.144 770 F CB 0.784 39.924 39.000 0.234 0.000 1.133 770 F HN 0.706 nan 8.300 nan 0.000 0.495 771 N N 1.625 120.402 118.700 0.127 0.000 2.476 771 N HA 0.169 4.910 4.740 0.002 0.000 0.287 771 N C 0.828 176.421 175.510 0.140 0.000 1.262 771 N CA -0.513 52.606 53.050 0.115 0.000 0.980 771 N CB 0.381 38.925 38.487 0.096 0.000 1.163 771 N HN 0.349 nan 8.380 nan 0.000 0.592 772 E N -0.906 119.392 120.200 0.163 0.000 2.085 772 E HA -0.234 4.118 4.350 0.002 0.000 0.194 772 E C 1.411 178.173 176.600 0.270 0.000 0.994 772 E CA 1.309 57.852 56.400 0.239 0.000 0.801 772 E CB -0.512 29.319 29.700 0.219 0.000 0.743 772 E HN 0.654 nan 8.360 nan 0.000 0.453 773 Y N 1.792 122.137 120.300 0.075 0.000 2.097 773 Y HA -0.213 4.338 4.550 0.002 0.000 0.282 773 Y C 2.387 178.313 175.900 0.043 0.000 1.152 773 Y CA 1.871 59.999 58.100 0.046 0.000 1.136 773 Y CB -0.181 38.276 38.460 -0.004 0.000 0.975 773 Y HN -0.092 nan 8.280 nan 0.000 0.498 774 R N -0.653 119.765 120.500 -0.136 0.000 2.096 774 R HA -0.177 4.165 4.340 0.002 0.000 0.235 774 R C 2.408 178.488 176.300 -0.366 0.000 1.127 774 R CA 1.796 57.594 56.100 -0.502 0.000 0.968 774 R CB -0.402 29.336 30.300 -0.937 0.000 0.861 774 R HN 0.414 nan 8.270 nan 0.000 0.440 775 M N -0.893 118.702 119.600 -0.009 0.000 2.144 775 M HA -0.239 4.242 4.480 0.002 0.000 0.260 775 M C 2.140 178.630 176.300 0.317 0.000 1.067 775 M CA 1.756 57.218 55.300 0.270 0.000 1.095 775 M CB -0.332 32.414 32.600 0.244 0.000 1.365 775 M HN 0.270 nan 8.290 nan 0.000 0.406 776 H N 0.350 119.517 119.070 0.163 0.000 2.317 776 H HA -0.009 4.548 4.556 0.002 0.000 0.304 776 H C 1.814 177.111 175.328 -0.052 0.000 1.067 776 H CA 1.570 57.655 56.048 0.062 0.000 1.352 776 H CB 0.211 29.930 29.762 -0.071 0.000 1.398 776 H HN 0.140 nan 8.280 nan 0.000 0.510 777 K N 0.190 120.502 120.400 -0.147 0.000 2.280 777 K HA -0.096 4.225 4.320 0.002 0.000 0.202 777 K C 2.132 178.747 176.600 0.025 0.000 1.047 777 K CA 1.163 57.355 56.287 -0.159 0.000 0.942 777 K CB 0.018 32.343 32.500 -0.292 0.000 0.739 777 K HN 0.443 nan 8.250 nan 0.000 0.457 778 S N 0.469 116.213 115.700 0.073 0.000 2.515 778 S HA -0.045 4.427 4.470 0.002 0.000 0.231 778 S C 0.646 175.479 174.600 0.389 0.000 0.987 778 S CA 0.218 58.591 58.200 0.289 0.000 0.936 778 S CB -0.205 63.209 63.200 0.356 0.000 0.766 778 S HN 0.289 nan 8.310 nan 0.000 0.528 779 R N 0.021 120.610 120.500 0.149 0.000 3.951 779 R HA -0.158 4.183 4.340 0.002 0.000 0.352 779 R C 0.140 176.550 176.300 0.182 0.000 1.178 779 R CA 1.422 57.579 56.100 0.095 0.000 0.949 779 R CB -2.574 27.745 30.300 0.031 0.000 1.452 779 R HN 0.813 nan 8.270 nan 0.000 0.540 780 M N -3.571 116.063 119.600 0.058 0.000 3.320 780 M HA 0.233 4.714 4.480 0.002 0.000 0.414 780 M C 0.505 176.798 176.300 -0.012 0.000 1.553 780 M CA -0.554 54.641 55.300 -0.175 0.000 0.742 780 M CB 0.352 32.504 32.600 -0.747 0.000 1.434 780 M HN 0.045 nan 8.290 nan 0.000 0.505 781 Y N 2.363 122.653 120.300 -0.017 0.000 2.128 781 Y HA -0.262 4.289 4.550 0.002 0.000 0.284 781 Y C 2.674 178.592 175.900 0.031 0.000 1.154 781 Y CA 2.992 61.113 58.100 0.036 0.000 1.149 781 Y CB 0.054 38.547 38.460 0.054 0.000 0.976 781 Y HN 0.700 nan 8.280 nan 0.000 0.505 782 S N -0.321 115.488 115.700 0.181 0.000 2.383 782 S HA -0.304 4.167 4.470 0.002 0.000 0.229 782 S C 1.719 176.306 174.600 -0.022 0.000 1.030 782 S CA 1.647 59.902 58.200 0.092 0.000 1.002 782 S CB -0.641 62.627 63.200 0.114 0.000 0.829 782 S HN 0.572 nan 8.310 nan 0.000 0.467 783 Q N 0.429 120.196 119.800 -0.056 0.000 2.123 783 Q HA 0.148 4.489 4.340 0.002 0.000 0.199 783 Q C 2.439 178.385 176.000 -0.090 0.000 0.966 783 Q CA 1.436 57.188 55.803 -0.086 0.000 0.845 783 Q CB -0.964 27.674 28.738 -0.166 0.000 0.907 783 Q HN 0.684 nan 8.270 nan 0.000 0.439 784 C N -0.760 118.472 119.300 -0.112 0.000 2.440 784 C HA -0.040 4.422 4.460 0.002 0.000 0.278 784 C C 2.535 177.430 174.990 -0.158 0.000 1.295 784 C CA 0.319 59.275 59.018 -0.103 0.000 1.738 784 C CB -0.697 27.004 27.740 -0.065 0.000 1.987 784 C HN 0.328 nan 8.230 nan 0.000 0.492 785 V N 1.165 120.935 119.914 -0.239 0.000 2.295 785 V HA -0.231 3.890 4.120 0.002 0.000 0.246 785 V C 2.594 178.662 176.094 -0.043 0.000 1.049 785 V CA 1.876 64.069 62.300 -0.178 0.000 1.024 785 V CB -0.653 31.070 31.823 -0.166 0.000 0.648 785 V HN 0.510 nan 8.190 nan 0.000 0.447 786 R N -0.525 119.952 120.500 -0.037 0.000 2.081 786 R HA -0.129 4.213 4.340 0.002 0.000 0.235 786 R C 2.322 178.639 176.300 0.028 0.000 1.131 786 R CA 1.710 57.807 56.100 -0.005 0.000 0.960 786 R CB -0.442 29.843 30.300 -0.026 0.000 0.856 786 R HN 0.447 nan 8.270 nan 0.000 0.436 787 M N -0.081 119.512 119.600 -0.012 0.000 2.159 787 M HA -0.135 4.346 4.480 0.002 0.000 0.263 787 M C 2.477 178.757 176.300 -0.033 0.000 1.063 787 M CA 1.431 56.722 55.300 -0.016 0.000 1.110 787 M CB -0.284 32.289 32.600 -0.046 0.000 1.374 787 M HN 0.082 nan 8.290 nan 0.000 0.411 788 R N -0.508 119.961 120.500 -0.051 0.000 2.115 788 R HA -0.174 4.167 4.340 0.002 0.000 0.230 788 R C 2.282 178.541 176.300 -0.069 0.000 1.111 788 R CA 1.214 57.268 56.100 -0.075 0.000 0.976 788 R CB -0.383 29.870 30.300 -0.078 0.000 0.870 788 R HN 0.478 nan 8.270 nan 0.000 0.445 789 H N 0.614 119.631 119.070 -0.089 0.000 2.423 789 H HA -0.123 4.435 4.556 0.003 0.000 0.297 789 H C 1.901 177.147 175.328 -0.136 0.000 1.075 789 H CA 1.394 57.400 56.048 -0.070 0.000 1.342 789 H CB 0.137 29.913 29.762 0.023 0.000 1.395 789 H HN 0.225 nan 8.280 nan 0.000 0.530 790 L N 0.487 121.727 121.223 0.028 0.000 2.056 790 L HA -0.112 4.229 4.340 0.002 0.000 0.207 790 L C 2.750 179.449 176.870 -0.285 0.000 1.078 790 L CA 2.069 56.857 54.840 -0.086 0.000 0.749 790 L CB -1.169 40.891 42.059 0.001 0.000 0.901 790 L HN 0.171 nan 8.230 nan 0.000 0.433 791 S N -1.072 114.545 115.700 -0.139 0.000 2.383 791 S HA -0.252 4.219 4.470 0.002 0.000 0.229 791 S C 1.952 176.390 174.600 -0.269 0.000 1.030 791 S CA 1.611 59.801 58.200 -0.017 0.000 1.002 791 S CB -0.269 62.901 63.200 -0.050 0.000 0.829 791 S HN 0.707 nan 8.310 nan 0.000 0.467 792 Q N 0.120 119.589 119.800 -0.552 0.000 2.124 792 Q HA -0.093 4.249 4.340 0.002 0.000 0.202 792 Q C 2.192 177.406 176.000 -1.309 0.000 0.977 792 Q CA 1.242 56.411 55.803 -1.057 0.000 0.850 792 Q CB -0.178 27.677 28.738 -1.473 0.000 0.901 792 Q HN 0.539 nan 8.270 nan 0.000 0.429 793 E N 0.418 120.086 120.200 -0.886 0.000 2.085 793 E HA -0.179 4.172 4.350 0.002 0.000 0.194 793 E C 1.744 178.054 176.600 -0.485 0.000 0.994 793 E CA 1.014 57.134 56.400 -0.466 0.000 0.801 793 E CB -0.253 29.243 29.700 -0.339 0.000 0.743 793 E HN 0.347 nan 8.360 nan 0.000 0.453 794 F N 0.571 120.198 119.950 -0.537 0.000 2.236 794 F HA -0.127 4.402 4.527 0.003 0.000 0.302 794 F C 2.411 177.558 175.800 -1.089 0.000 1.073 794 F CA 1.365 58.953 58.000 -0.687 0.000 1.336 794 F CB -0.748 37.748 39.000 -0.840 0.000 1.040 794 F HN 0.089 nan 8.300 nan 0.000 0.507 795 G N -1.484 106.698 108.800 -1.030 0.000 2.441 795 G HA2 -0.138 3.824 3.960 0.002 0.000 0.212 795 G HA3 -0.138 3.824 3.960 0.002 0.000 0.212 795 G C 1.386 176.171 174.900 -0.191 0.000 1.164 795 G CA 0.171 44.845 45.100 -0.710 0.000 0.811 795 G HN 0.223 nan 8.290 nan 0.000 0.535 796 W N 1.011 122.201 121.300 -0.184 0.000 2.363 796 W HA 0.128 4.790 4.660 0.003 0.000 0.296 796 W C 2.124 178.598 176.519 -0.074 0.000 1.212 796 W CA 0.394 57.675 57.345 -0.107 0.000 1.260 796 W CB -0.896 28.493 29.460 -0.119 0.000 1.131 796 W HN 0.129 nan 8.180 nan 0.000 0.530 797 L N 0.147 121.445 121.223 0.126 0.000 2.591 797 L HA 0.065 4.406 4.340 0.002 0.000 0.228 797 L C 0.715 177.636 176.870 0.084 0.000 1.133 797 L CA 0.240 55.135 54.840 0.091 0.000 0.880 797 L CB -0.841 41.255 42.059 0.063 0.000 1.033 797 L HN -0.030 nan 8.230 nan 0.000 0.450 798 Q N 1.194 121.028 119.800 0.057 0.000 2.439 798 Q HA -0.205 4.136 4.340 0.002 0.000 0.325 798 Q C -0.274 175.817 176.000 0.151 0.000 1.372 798 Q CA 0.209 56.068 55.803 0.094 0.000 0.909 798 Q CB -0.982 27.823 28.738 0.111 0.000 1.167 798 Q HN 0.306 nan 8.270 nan 0.000 0.418 799 I N 1.270 121.950 120.570 0.183 0.000 2.618 799 I HA 0.010 4.182 4.170 0.002 0.000 0.284 799 I C 1.598 177.970 176.117 0.424 0.000 1.146 799 I CA 0.775 62.271 61.300 0.326 0.000 1.425 799 I CB 0.273 38.586 38.000 0.522 0.000 1.383 799 I HN 0.266 nan 8.210 nan 0.000 0.562 800 T N 4.000 118.752 114.554 0.329 0.000 2.899 800 T HA 0.335 4.686 4.350 0.002 0.000 0.284 800 T C -1.840 173.035 174.700 0.291 0.000 1.004 800 T CA -1.706 60.586 62.100 0.320 0.000 1.043 800 T CB 1.525 70.516 68.868 0.205 0.000 1.013 800 T HN 0.298 nan 8.240 nan 0.000 0.518 801 P HA -0.099 nan 4.420 nan 0.000 0.216 801 P C 1.492 178.814 177.300 0.038 0.000 1.150 801 P CA 1.085 64.263 63.100 0.130 0.000 0.837 801 P CB 0.047 31.894 31.700 0.244 0.000 0.786 802 Q N -0.385 119.470 119.800 0.093 0.000 2.079 802 Q HA -0.136 4.206 4.340 0.002 0.000 0.200 802 Q C 2.075 178.126 176.000 0.086 0.000 0.974 802 Q CA 1.406 57.258 55.803 0.082 0.000 0.840 802 Q CB -0.788 28.010 28.738 0.100 0.000 0.898 802 Q HN 0.397 nan 8.270 nan 0.000 0.430 803 E N -0.359 119.911 120.200 0.117 0.000 2.110 803 E HA -0.182 4.169 4.350 0.002 0.000 0.193 803 E C 1.628 178.315 176.600 0.144 0.000 0.988 803 E CA 0.944 57.430 56.400 0.144 0.000 0.804 803 E CB -0.212 29.595 29.700 0.178 0.000 0.745 803 E HN 0.330 nan 8.360 nan 0.000 0.458 804 F N 1.677 121.564 119.950 -0.106 0.000 2.102 804 F HA -0.159 4.370 4.527 0.002 0.000 0.298 804 F C 1.873 177.626 175.800 -0.078 0.000 1.105 804 F CA 1.253 59.126 58.000 -0.212 0.000 1.239 804 F CB -0.327 37.950 39.000 -1.205 0.000 0.991 804 F HN -0.110 nan 8.300 nan 0.000 0.474 805 L N -0.470 120.477 121.223 -0.461 0.000 2.012 805 L HA -0.308 4.033 4.340 0.002 0.000 0.210 805 L C 2.871 179.665 176.870 -0.128 0.000 1.073 805 L CA 1.613 56.210 54.840 -0.405 0.000 0.748 805 L CB -1.218 40.764 42.059 -0.129 0.000 0.891 805 L HN 0.428 nan 8.230 nan 0.000 0.431 806 C N 0.133 119.458 119.300 0.040 0.000 2.436 806 C HA -0.180 4.281 4.460 0.002 0.000 0.277 806 C C 2.979 178.069 174.990 0.167 0.000 1.241 806 C CA 0.824 59.976 59.018 0.223 0.000 1.721 806 C CB -0.509 27.385 27.740 0.257 0.000 2.043 806 C HN 0.431 nan 8.230 nan 0.000 0.472 807 M N 0.228 119.868 119.600 0.067 0.000 2.082 807 M HA -0.215 4.267 4.480 0.002 0.000 0.258 807 M C 2.308 178.517 176.300 -0.151 0.000 1.069 807 M CA 2.173 57.458 55.300 -0.025 0.000 1.102 807 M CB -0.713 31.883 32.600 -0.007 0.000 1.336 807 M HN 0.423 nan 8.290 nan 0.000 0.404 808 K N 0.502 120.792 120.400 -0.183 0.000 2.057 808 K HA -0.140 4.181 4.320 0.002 0.000 0.207 808 K C 1.984 178.622 176.600 0.062 0.000 1.049 808 K CA 1.504 57.685 56.287 -0.178 0.000 0.931 808 K CB -0.125 32.142 32.500 -0.388 0.000 0.714 808 K HN 0.285 nan 8.250 nan 0.000 0.440 809 A N 1.109 124.062 122.820 0.221 0.000 1.940 809 A HA -0.171 4.151 4.320 0.002 0.000 0.219 809 A C 2.015 179.692 177.584 0.154 0.000 1.176 809 A CA 1.401 53.645 52.037 0.344 0.000 0.631 809 A CB -0.601 18.680 19.000 0.467 0.000 0.814 809 A HN 0.388 nan 8.150 nan 0.000 0.446 810 L N -0.449 120.895 121.223 0.202 0.000 2.201 810 L HA -0.017 4.325 4.340 0.002 0.000 0.212 810 L C 2.172 179.107 176.870 0.108 0.000 1.105 810 L CA 1.285 56.257 54.840 0.219 0.000 0.775 810 L CB -0.425 41.775 42.059 0.234 0.000 0.913 810 L HN 0.406 nan 8.230 nan 0.000 0.440 811 L N -1.364 119.855 121.223 -0.008 0.000 2.131 811 L HA -0.211 4.130 4.340 0.002 0.000 0.210 811 L C 2.364 179.203 176.870 -0.051 0.000 1.092 811 L CA 0.792 55.595 54.840 -0.062 0.000 0.759 811 L CB -0.480 41.496 42.059 -0.139 0.000 0.903 811 L HN 0.347 nan 8.230 nan 0.000 0.435 812 L N -0.653 120.486 121.223 -0.139 0.000 2.191 812 L HA -0.153 4.189 4.340 0.002 0.000 0.212 812 L C 0.924 177.546 176.870 -0.414 0.000 1.103 812 L CA 1.747 56.385 54.840 -0.336 0.000 0.769 812 L CB -0.288 41.363 42.059 -0.679 0.000 0.908 812 L HN 0.055 nan 8.230 nan 0.000 0.438 813 F N -1.500 118.509 119.950 0.098 0.000 2.923 813 F HA 0.346 4.875 4.527 0.002 0.000 0.314 813 F C 1.369 177.288 175.800 0.199 0.000 1.196 813 F CA -0.219 57.895 58.000 0.189 0.000 1.320 813 F CB -0.312 38.584 39.000 -0.175 0.000 0.953 813 F HN -0.120 nan 8.300 nan 0.000 0.505 814 S N 0.794 116.628 115.700 0.224 0.000 2.650 814 S HA 0.395 4.867 4.470 0.002 0.000 0.240 814 S C 0.001 174.619 174.600 0.031 0.000 1.007 814 S CA -0.127 58.126 58.200 0.089 0.000 0.984 814 S CB 0.255 63.440 63.200 -0.025 0.000 0.910 814 S HN 0.364 nan 8.310 nan 0.000 0.509 815 I N 2.123 122.750 120.570 0.095 0.000 2.637 815 I HA 0.489 4.660 4.170 0.002 0.000 0.285 815 I C -1.776 174.328 176.117 -0.023 0.000 1.222 815 I CA -0.911 60.390 61.300 0.002 0.000 1.067 815 I CB 1.092 39.091 38.000 -0.001 0.000 1.279 815 I HN 0.176 nan 8.210 nan 0.000 0.441 816 I N 5.317 125.804 120.570 -0.138 0.000 3.095 816 I HA 0.747 4.919 4.170 0.002 0.000 0.310 816 I C -2.834 173.127 176.117 -0.258 0.000 1.196 816 I CA -2.376 58.791 61.300 -0.222 0.000 0.985 816 I CB 2.254 40.032 38.000 -0.370 0.000 1.250 816 I HN 0.207 nan 8.210 nan 0.000 0.446 817 P HA 0.010 nan 4.420 nan 0.000 0.271 817 P C 1.077 178.290 177.300 -0.145 0.000 1.218 817 P CA -0.196 62.775 63.100 -0.215 0.000 0.780 817 P CB 1.585 33.191 31.700 -0.156 0.000 0.901 818 V N -0.698 119.145 119.914 -0.118 0.000 2.688 818 V HA -0.169 3.952 4.120 0.002 0.000 0.256 818 V C 1.023 177.077 176.094 -0.068 0.000 1.084 818 V CA 1.891 64.142 62.300 -0.081 0.000 1.103 818 V CB -1.352 30.433 31.823 -0.064 0.000 0.688 818 V HN 0.315 nan 8.190 nan 0.000 0.480 819 D N 1.062 121.419 120.400 -0.070 0.000 2.325 819 D HA 0.402 5.043 4.640 0.002 0.000 0.225 819 D C 1.217 177.480 176.300 -0.062 0.000 1.096 819 D CA 1.111 55.077 54.000 -0.056 0.000 0.844 819 D CB 0.249 41.020 40.800 -0.048 0.000 0.925 819 D HN 0.847 nan 8.370 nan 0.000 0.513 820 G N 0.084 108.834 108.800 -0.083 0.000 2.855 820 G HA2 -0.232 3.729 3.960 0.002 0.000 0.352 820 G HA3 -0.232 3.729 3.960 0.002 0.000 0.352 820 G C -0.358 174.484 174.900 -0.097 0.000 1.415 820 G CA -0.583 44.457 45.100 -0.099 0.000 0.871 820 G HN 0.224 nan 8.290 nan 0.000 0.543 821 L N -0.546 120.612 121.223 -0.108 0.000 2.421 821 L HA 0.551 4.893 4.340 0.002 0.000 0.267 821 L C 1.994 178.827 176.870 -0.062 0.000 1.036 821 L CA -0.888 53.902 54.840 -0.083 0.000 0.829 821 L CB 0.905 42.900 42.059 -0.106 0.000 1.437 821 L HN 0.757 nan 8.230 nan 0.000 0.488 822 K N 0.010 120.361 120.400 -0.082 0.000 1.985 822 K HA -0.058 4.263 4.320 0.002 0.000 0.210 822 K C 0.453 177.035 176.600 -0.029 0.000 1.047 822 K CA 1.312 57.528 56.287 -0.119 0.000 0.932 822 K CB -0.002 32.294 32.500 -0.340 0.000 0.716 822 K HN 0.347 nan 8.250 nan 0.000 0.439 823 N N 1.142 119.877 118.700 0.058 0.000 3.114 823 N HA 0.015 4.757 4.740 0.002 0.000 0.289 823 N C 0.264 175.866 175.510 0.153 0.000 1.519 823 N CA 0.106 53.258 53.050 0.171 0.000 1.026 823 N CB 1.380 40.138 38.487 0.451 0.000 1.306 823 N HN 0.123 nan 8.380 nan 0.000 0.495 824 Q N 1.389 121.223 119.800 0.057 0.000 2.112 824 Q HA -0.120 4.222 4.340 0.002 0.000 0.206 824 Q C 1.348 177.410 176.000 0.104 0.000 0.987 824 Q CA 1.830 57.674 55.803 0.068 0.000 0.858 824 Q CB 0.228 28.970 28.738 0.007 0.000 0.905 824 Q HN 0.349 nan 8.270 nan 0.000 0.420 825 K N -0.842 119.537 120.400 -0.036 0.000 2.044 825 K HA -0.181 4.141 4.320 0.002 0.000 0.210 825 K C 1.879 178.414 176.600 -0.108 0.000 1.049 825 K CA 1.683 57.886 56.287 -0.141 0.000 0.927 825 K CB -0.365 31.931 32.500 -0.339 0.000 0.713 825 K HN 0.206 nan 8.250 nan 0.000 0.443 826 F N 0.004 119.992 119.950 0.063 0.000 2.216 826 F HA -0.144 4.384 4.527 0.002 0.000 0.300 826 F C 2.154 177.972 175.800 0.031 0.000 1.085 826 F CA 0.860 58.880 58.000 0.033 0.000 1.326 826 F CB -0.656 38.363 39.000 0.032 0.000 1.027 826 F HN 0.004 nan 8.300 nan 0.000 0.497 827 F N 1.261 121.285 119.950 0.124 0.000 2.146 827 F HA -0.194 4.335 4.527 0.002 0.000 0.298 827 F C 2.126 177.915 175.800 -0.020 0.000 1.096 827 F CA 1.668 59.694 58.000 0.044 0.000 1.275 827 F CB -0.461 38.585 39.000 0.078 0.000 1.008 827 F HN -0.152 nan 8.300 nan 0.000 0.480 828 D N 0.428 120.883 120.400 0.092 0.000 2.097 828 D HA -0.238 4.404 4.640 0.002 0.000 0.195 828 D C 2.147 178.362 176.300 -0.141 0.000 0.989 828 D CA 1.659 55.637 54.000 -0.036 0.000 0.827 828 D CB -0.626 40.204 40.800 0.050 0.000 0.966 828 D HN 0.548 nan 8.370 nan 0.000 0.456 829 E N 0.045 120.195 120.200 -0.083 0.000 2.058 829 E HA -0.191 4.160 4.350 0.002 0.000 0.194 829 E C 2.129 178.651 176.600 -0.131 0.000 0.997 829 E CA 0.593 56.947 56.400 -0.075 0.000 0.801 829 E CB -0.067 29.627 29.700 -0.010 0.000 0.746 829 E HN 0.041 nan 8.360 nan 0.000 0.450 830 L N 1.503 122.604 121.223 -0.204 0.000 2.017 830 L HA -0.146 4.196 4.340 0.002 0.000 0.208 830 L C 2.587 179.209 176.870 -0.413 0.000 1.073 830 L CA 1.834 56.490 54.840 -0.306 0.000 0.745 830 L CB -0.613 41.153 42.059 -0.487 0.000 0.894 830 L HN 0.067 nan 8.230 nan 0.000 0.432 831 R N -0.859 119.257 120.500 -0.640 0.000 2.081 831 R HA -0.211 4.130 4.340 0.002 0.000 0.235 831 R C 2.371 178.574 176.300 -0.162 0.000 1.131 831 R CA 1.952 57.755 56.100 -0.495 0.000 0.960 831 R CB -0.373 29.561 30.300 -0.610 0.000 0.856 831 R HN 0.448 nan 8.270 nan 0.000 0.436 832 M N 0.779 120.289 119.600 -0.150 0.000 2.108 832 M HA -0.189 4.293 4.480 0.002 0.000 0.261 832 M C 1.188 177.450 176.300 -0.064 0.000 1.066 832 M CA 1.815 57.075 55.300 -0.068 0.000 1.107 832 M CB -0.151 32.407 32.600 -0.070 0.000 1.356 832 M HN 0.152 nan 8.290 nan 0.000 0.406 833 N N -0.430 118.210 118.700 -0.099 0.000 2.244 833 N HA -0.137 4.605 4.740 0.002 0.000 0.183 833 N C 1.393 176.742 175.510 -0.269 0.000 1.016 833 N CA 1.392 54.335 53.050 -0.179 0.000 0.866 833 N CB -0.479 37.886 38.487 -0.203 0.000 0.980 833 N HN 0.506 nan 8.380 nan 0.000 0.430 834 Y N 1.029 121.212 120.300 -0.195 0.000 2.439 834 Y HA 0.122 4.673 4.550 0.002 0.000 0.292 834 Y C 2.183 178.062 175.900 -0.035 0.000 1.130 834 Y CA 0.403 58.432 58.100 -0.117 0.000 1.254 834 Y CB -0.104 38.374 38.460 0.029 0.000 1.000 834 Y HN 0.017 nan 8.280 nan 0.000 0.554 835 I N -0.285 120.363 120.570 0.130 0.000 2.406 835 I HA -0.246 3.926 4.170 0.002 0.000 0.249 835 I C 2.487 178.647 176.117 0.072 0.000 1.122 835 I CA 1.085 62.497 61.300 0.188 0.000 1.431 835 I CB -0.238 37.907 38.000 0.243 0.000 1.087 835 I HN 0.080 nan 8.210 nan 0.000 0.424 836 K N 1.043 121.416 120.400 -0.046 0.000 2.057 836 K HA -0.216 4.106 4.320 0.002 0.000 0.207 836 K C 1.962 178.471 176.600 -0.152 0.000 1.049 836 K CA 1.441 57.662 56.287 -0.109 0.000 0.931 836 K CB 0.065 32.474 32.500 -0.152 0.000 0.714 836 K HN 0.144 nan 8.250 nan 0.000 0.440 837 E N 0.992 121.019 120.200 -0.289 0.000 2.110 837 E HA -0.197 4.155 4.350 0.002 0.000 0.193 837 E C 1.982 178.522 176.600 -0.099 0.000 0.988 837 E CA 0.773 56.943 56.400 -0.384 0.000 0.804 837 E CB -0.316 28.748 29.700 -1.060 0.000 0.745 837 E HN 0.270 nan 8.360 nan 0.000 0.458 838 L N 1.698 122.929 121.223 0.013 0.000 2.201 838 L HA -0.141 4.201 4.340 0.002 0.000 0.212 838 L C 1.406 178.355 176.870 0.131 0.000 1.105 838 L CA 1.685 56.598 54.840 0.123 0.000 0.775 838 L CB -0.288 41.878 42.059 0.178 0.000 0.913 838 L HN -0.081 nan 8.230 nan 0.000 0.440 839 D N -0.629 119.821 120.400 0.084 0.000 2.097 839 D HA -0.153 4.489 4.640 0.002 0.000 0.197 839 D C 2.221 178.536 176.300 0.024 0.000 0.984 839 D CA 0.867 54.893 54.000 0.043 0.000 0.826 839 D CB -0.071 40.688 40.800 -0.068 0.000 0.973 839 D HN 0.162 nan 8.370 nan 0.000 0.460 840 R N 0.628 121.124 120.500 -0.006 0.000 2.096 840 R HA -0.032 4.310 4.340 0.002 0.000 0.235 840 R C 2.207 178.529 176.300 0.037 0.000 1.127 840 R CA 0.307 56.407 56.100 -0.001 0.000 0.968 840 R CB -0.651 29.632 30.300 -0.028 0.000 0.861 840 R HN 0.234 nan 8.270 nan 0.000 0.440 841 I N 0.239 120.847 120.570 0.062 0.000 2.226 841 I HA -0.222 3.949 4.170 0.002 0.000 0.245 841 I C 2.069 178.240 176.117 0.090 0.000 1.100 841 I CA 1.360 62.714 61.300 0.090 0.000 1.374 841 I CB -0.755 37.316 38.000 0.120 0.000 1.057 841 I HN 0.113 nan 8.210 nan 0.000 0.413 842 I N 0.712 121.340 120.570 0.096 0.000 2.353 842 I HA -0.182 3.989 4.170 0.002 0.000 0.248 842 I C 2.644 178.806 176.117 0.074 0.000 1.119 842 I CA 1.113 62.473 61.300 0.101 0.000 1.417 842 I CB -0.381 37.700 38.000 0.135 0.000 1.078 842 I HN 0.083 nan 8.210 nan 0.000 0.421 843 A N -0.356 122.497 122.820 0.054 0.000 1.970 843 A HA -0.133 4.188 4.320 0.002 0.000 0.216 843 A C 1.932 179.538 177.584 0.036 0.000 1.170 843 A CA 0.760 52.818 52.037 0.035 0.000 0.645 843 A CB -0.921 18.088 19.000 0.014 0.000 0.816 843 A HN 0.538 nan 8.150 nan 0.000 0.447 844 C N -0.087 119.238 119.300 0.041 0.000 2.379 844 C HA 0.316 4.778 4.460 0.002 0.000 0.376 844 C C 1.211 176.229 174.990 0.047 0.000 1.323 844 C CA 0.925 59.967 59.018 0.041 0.000 1.575 844 C CB -1.836 25.931 27.740 0.044 0.000 1.661 844 C HN 0.510 nan 8.230 nan 0.000 0.594 845 K N 0.410 120.839 120.400 0.048 0.000 3.223 845 K HA 0.172 4.493 4.320 0.002 0.000 0.136 845 K C -0.549 176.080 176.600 0.049 0.000 0.971 845 K CA 0.120 56.438 56.287 0.051 0.000 1.041 845 K CB -0.244 32.293 32.500 0.062 0.000 0.652 845 K HN 0.403 nan 8.250 nan 0.000 0.370 846 R N -0.075 120.451 120.500 0.042 0.000 2.548 846 R HA 0.302 4.643 4.340 0.002 0.000 0.280 846 R C -0.030 176.288 176.300 0.030 0.000 1.061 846 R CA -0.722 55.401 56.100 0.040 0.000 0.915 846 R CB 1.565 31.893 30.300 0.046 0.000 1.210 846 R HN -0.133 nan 8.270 nan 0.000 0.442 847 K N 0.750 121.166 120.400 0.027 0.000 2.244 847 K HA 0.193 4.515 4.320 0.002 0.000 0.200 847 K C 0.094 176.704 176.600 0.018 0.000 1.052 847 K CA 0.717 57.016 56.287 0.020 0.000 0.980 847 K CB 0.427 32.938 32.500 0.019 0.000 0.838 847 K HN 0.435 nan 8.250 nan 0.000 0.481 848 N N 2.297 121.009 118.700 0.020 0.000 2.513 848 N HA 0.029 4.771 4.740 0.002 0.000 0.268 848 N C -2.096 173.424 175.510 0.018 0.000 1.180 848 N CA -0.927 52.133 53.050 0.018 0.000 0.948 848 N CB 0.896 39.395 38.487 0.020 0.000 1.083 848 N HN 0.111 nan 8.380 nan 0.000 0.455 849 P HA -0.007 nan 4.420 nan 0.000 0.236 849 P C 0.602 177.910 177.300 0.013 0.000 1.177 849 P CA 0.848 63.953 63.100 0.009 0.000 0.773 849 P CB 0.350 32.051 31.700 0.003 0.000 0.878 850 T N -0.496 114.067 114.554 0.015 0.000 3.044 850 T HA -0.031 4.320 4.350 0.002 0.000 0.255 850 T C 2.062 176.779 174.700 0.030 0.000 1.073 850 T CA 1.288 63.398 62.100 0.017 0.000 1.125 850 T CB -0.354 68.519 68.868 0.009 0.000 0.908 850 T HN 0.265 nan 8.240 nan 0.000 0.480 851 S N 0.938 116.658 115.700 0.034 0.000 2.387 851 S HA -0.108 4.364 4.470 0.002 0.000 0.226 851 S C 2.282 176.923 174.600 0.067 0.000 1.026 851 S CA 0.687 58.915 58.200 0.048 0.000 0.972 851 S CB -1.154 62.073 63.200 0.044 0.000 0.814 851 S HN 0.550 nan 8.310 nan 0.000 0.477 852 C N 1.944 121.280 119.300 0.061 0.000 2.442 852 C HA 0.010 4.472 4.460 0.002 0.000 0.279 852 C C 3.305 178.363 174.990 0.114 0.000 1.237 852 C CA 1.145 60.209 59.018 0.077 0.000 1.722 852 C CB -1.608 26.158 27.740 0.043 0.000 2.056 852 C HN 0.652 nan 8.230 nan 0.000 0.469 853 S N 0.062 115.815 115.700 0.088 0.000 2.383 853 S HA -0.214 4.257 4.470 0.002 0.000 0.229 853 S C 1.964 176.675 174.600 0.185 0.000 1.030 853 S CA 1.466 59.740 58.200 0.124 0.000 1.002 853 S CB -0.472 62.768 63.200 0.066 0.000 0.829 853 S HN 0.649 nan 8.310 nan 0.000 0.467 854 R N 1.014 121.589 120.500 0.126 0.000 2.075 854 R HA -0.042 4.299 4.340 0.002 0.000 0.232 854 R C 2.408 178.822 176.300 0.189 0.000 1.126 854 R CA 1.232 57.407 56.100 0.125 0.000 0.963 854 R CB -0.116 30.224 30.300 0.068 0.000 0.858 854 R HN 0.117 nan 8.270 nan 0.000 0.435 855 R N 0.143 120.745 120.500 0.169 0.000 2.066 855 R HA -0.118 4.223 4.340 0.002 0.000 0.232 855 R C 1.965 178.367 176.300 0.171 0.000 1.131 855 R CA 1.756 57.950 56.100 0.156 0.000 0.955 855 R CB -1.089 29.293 30.300 0.137 0.000 0.851 855 R HN 0.291 nan 8.270 nan 0.000 0.432 856 F N 0.062 120.054 119.950 0.071 0.000 2.120 856 F HA -0.263 4.266 4.527 0.003 0.000 0.300 856 F C 1.939 177.766 175.800 0.045 0.000 1.095 856 F CA 1.933 59.949 58.000 0.027 0.000 1.249 856 F CB -0.713 38.297 39.000 0.017 0.000 0.995 856 F HN 0.194 nan 8.300 nan 0.000 0.480 857 Y N 1.175 121.534 120.300 0.098 0.000 2.128 857 Y HA -0.302 4.249 4.550 0.002 0.000 0.284 857 Y C 2.539 178.407 175.900 -0.053 0.000 1.154 857 Y CA 2.380 60.516 58.100 0.060 0.000 1.149 857 Y CB -0.779 37.746 38.460 0.108 0.000 0.976 857 Y HN 0.214 nan 8.280 nan 0.000 0.505 858 Q N -0.167 119.676 119.800 0.072 0.000 2.061 858 Q HA -0.205 4.136 4.340 0.002 0.000 0.204 858 Q C 2.335 178.258 176.000 -0.130 0.000 0.984 858 Q CA 2.033 57.824 55.803 -0.020 0.000 0.846 858 Q CB -0.295 28.488 28.738 0.075 0.000 0.902 858 Q HN 0.524 nan 8.270 nan 0.000 0.421 859 L N 0.379 121.507 121.223 -0.159 0.000 2.056 859 L HA -0.151 4.190 4.340 0.002 0.000 0.207 859 L C 2.737 179.405 176.870 -0.337 0.000 1.078 859 L CA 1.656 56.379 54.840 -0.195 0.000 0.749 859 L CB -1.114 40.839 42.059 -0.176 0.000 0.901 859 L HN 0.433 nan 8.230 nan 0.000 0.433 860 T N -3.444 110.751 114.554 -0.599 0.000 2.867 860 T HA -0.126 4.225 4.350 0.002 0.000 0.268 860 T C 1.962 176.548 174.700 -0.191 0.000 1.057 860 T CA 0.563 62.255 62.100 -0.680 0.000 1.136 860 T CB -0.080 68.122 68.868 -1.109 0.000 0.874 860 T HN 0.045 nan 8.240 nan 0.000 0.466 861 K N 0.773 121.025 120.400 -0.247 0.000 2.057 861 K HA 0.147 4.469 4.320 0.002 0.000 0.206 861 K C 2.220 178.773 176.600 -0.079 0.000 1.050 861 K CA 0.727 56.883 56.287 -0.218 0.000 0.935 861 K CB -0.872 31.385 32.500 -0.406 0.000 0.715 861 K HN 0.345 nan 8.250 nan 0.000 0.439 862 L N 1.370 122.544 121.223 -0.082 0.000 2.046 862 L HA -0.105 4.237 4.340 0.002 0.000 0.208 862 L C 2.123 178.997 176.870 0.007 0.000 1.077 862 L CA 1.391 56.220 54.840 -0.018 0.000 0.747 862 L CB -0.530 41.525 42.059 -0.007 0.000 0.896 862 L HN 0.081 nan 8.230 nan 0.000 0.432 863 L N -0.698 120.500 121.223 -0.042 0.000 2.042 863 L HA -0.242 4.099 4.340 0.002 0.000 0.210 863 L C 2.256 179.126 176.870 0.001 0.000 1.076 863 L CA 1.483 56.281 54.840 -0.070 0.000 0.749 863 L CB -0.754 41.288 42.059 -0.028 0.000 0.893 863 L HN 0.298 nan 8.230 nan 0.000 0.432 864 D N -0.651 119.809 120.400 0.101 0.000 2.117 864 D HA -0.173 4.468 4.640 0.002 0.000 0.197 864 D C 2.347 178.752 176.300 0.174 0.000 0.987 864 D CA 1.648 55.757 54.000 0.180 0.000 0.829 864 D CB -0.190 40.845 40.800 0.392 0.000 0.961 864 D HN 0.295 nan 8.370 nan 0.000 0.460 865 S N 0.012 115.784 115.700 0.120 0.000 2.465 865 S HA -0.109 4.362 4.470 0.002 0.000 0.241 865 S C 2.023 176.673 174.600 0.084 0.000 1.000 865 S CA 0.723 58.984 58.200 0.102 0.000 0.964 865 S CB -0.334 62.912 63.200 0.077 0.000 0.763 865 S HN 0.075 nan 8.310 nan 0.000 0.512 866 V N 1.499 121.449 119.914 0.059 0.000 2.379 866 V HA -0.109 4.013 4.120 0.002 0.000 0.245 866 V C 2.963 179.057 176.094 0.000 0.000 1.044 866 V CA 1.587 63.913 62.300 0.044 0.000 1.036 866 V CB -0.788 31.043 31.823 0.013 0.000 0.664 866 V HN 0.447 nan 8.190 nan 0.000 0.453 867 Q N -0.258 119.524 119.800 -0.029 0.000 2.077 867 Q HA -0.183 4.159 4.340 0.002 0.000 0.206 867 Q C 0.403 176.426 176.000 0.038 0.000 0.989 867 Q CA 2.217 57.991 55.803 -0.050 0.000 0.853 867 Q CB -2.139 26.467 28.738 -0.220 0.000 0.907 867 Q HN 0.500 nan 8.270 nan 0.000 0.418 868 P HA -0.120 nan 4.420 nan 0.000 0.215 868 P C 1.488 178.806 177.300 0.031 0.000 1.153 868 P CA 1.097 64.252 63.100 0.091 0.000 0.853 868 P CB -0.192 31.564 31.700 0.093 0.000 0.788 869 I N -0.826 119.750 120.570 0.010 0.000 2.226 869 I HA -0.263 3.908 4.170 0.002 0.000 0.245 869 I C 2.324 178.396 176.117 -0.076 0.000 1.100 869 I CA 1.537 62.825 61.300 -0.019 0.000 1.374 869 I CB -0.903 37.094 38.000 -0.005 0.000 1.057 869 I HN -0.077 nan 8.210 nan 0.000 0.413 870 A N 0.843 123.587 122.820 -0.126 0.000 1.877 870 A HA -0.236 4.086 4.320 0.002 0.000 0.216 870 A C 2.480 179.837 177.584 -0.377 0.000 1.186 870 A CA 1.655 53.496 52.037 -0.327 0.000 0.620 870 A CB -0.671 18.128 19.000 -0.334 0.000 0.822 870 A HN 0.326 nan 8.150 nan 0.000 0.443 871 R N -0.058 120.388 120.500 -0.090 0.000 2.091 871 R HA -0.184 4.158 4.340 0.002 0.000 0.238 871 R C 1.975 178.324 176.300 0.082 0.000 1.136 871 R CA 1.881 58.033 56.100 0.086 0.000 0.959 871 R CB -0.292 30.071 30.300 0.105 0.000 0.856 871 R HN 0.701 nan 8.270 nan 0.000 0.437 872 E N 0.151 120.376 120.200 0.042 0.000 2.150 872 E HA -0.177 4.175 4.350 0.002 0.000 0.193 872 E C 2.044 178.713 176.600 0.116 0.000 0.985 872 E CA 1.017 57.467 56.400 0.083 0.000 0.814 872 E CB 0.001 29.732 29.700 0.051 0.000 0.752 872 E HN 0.402 nan 8.360 nan 0.000 0.466 873 L N -0.295 120.938 121.223 0.017 0.000 2.179 873 L HA -0.100 4.241 4.340 0.002 0.000 0.208 873 L C 2.180 179.150 176.870 0.167 0.000 1.096 873 L CA 0.893 55.759 54.840 0.044 0.000 0.779 873 L CB -0.340 41.651 42.059 -0.113 0.000 0.922 873 L HN 0.197 nan 8.230 nan 0.000 0.443 874 H N -1.110 118.025 119.070 0.107 0.000 2.353 874 H HA -0.234 4.323 4.556 0.002 0.000 0.300 874 H C 2.309 177.764 175.328 0.212 0.000 1.090 874 H CA 1.342 57.467 56.048 0.129 0.000 1.327 874 H CB 0.284 30.072 29.762 0.043 0.000 1.383 874 H HN 0.193 nan 8.280 nan 0.000 0.508 875 Q N 0.436 120.430 119.800 0.323 0.000 2.079 875 Q HA -0.140 4.201 4.340 0.002 0.000 0.200 875 Q C 1.980 178.192 176.000 0.354 0.000 0.974 875 Q CA 1.401 57.380 55.803 0.292 0.000 0.840 875 Q CB -0.387 28.479 28.738 0.213 0.000 0.898 875 Q HN 0.460 nan 8.270 nan 0.000 0.430 876 F N -0.036 120.039 119.950 0.208 0.000 2.113 876 F HA -0.153 4.375 4.527 0.002 0.000 0.297 876 F C 2.340 178.285 175.800 0.241 0.000 1.103 876 F CA 1.993 60.111 58.000 0.197 0.000 1.248 876 F CB -0.767 38.325 39.000 0.154 0.000 0.999 876 F HN 0.164 nan 8.300 nan 0.000 0.475 877 T N -0.327 114.525 114.554 0.496 0.000 2.777 877 T HA -0.236 4.116 4.350 0.002 0.000 0.266 877 T C 1.885 176.775 174.700 0.317 0.000 1.040 877 T CA 1.599 63.979 62.100 0.465 0.000 1.141 877 T CB -0.772 68.422 68.868 0.544 0.000 0.868 877 T HN 0.338 nan 8.240 nan 0.000 0.444 878 F N 2.436 122.485 119.950 0.166 0.000 2.069 878 F HA -0.108 4.420 4.527 0.002 0.000 0.298 878 F C 2.017 177.804 175.800 -0.023 0.000 1.113 878 F CA 2.085 60.123 58.000 0.062 0.000 1.214 878 F CB -0.629 38.416 39.000 0.074 0.000 0.978 878 F HN 0.168 nan 8.300 nan 0.000 0.474 879 D N 0.500 120.852 120.400 -0.080 0.000 2.149 879 D HA -0.184 4.457 4.640 0.002 0.000 0.198 879 D C 2.272 178.406 176.300 -0.275 0.000 0.990 879 D CA 1.406 55.260 54.000 -0.242 0.000 0.839 879 D CB -0.676 40.060 40.800 -0.107 0.000 0.948 879 D HN 0.342 nan 8.370 nan 0.000 0.460 880 L N 0.734 121.836 121.223 -0.202 0.000 2.056 880 L HA -0.083 4.258 4.340 0.002 0.000 0.207 880 L C 2.090 178.879 176.870 -0.133 0.000 1.078 880 L CA 1.145 55.946 54.840 -0.065 0.000 0.749 880 L CB -0.679 41.469 42.059 0.149 0.000 0.901 880 L HN -0.008 nan 8.230 nan 0.000 0.433 881 L N -0.733 120.240 121.223 -0.418 0.000 2.083 881 L HA -0.174 4.168 4.340 0.002 0.000 0.209 881 L C 2.300 178.826 176.870 -0.573 0.000 1.083 881 L CA 1.676 55.965 54.840 -0.918 0.000 0.752 881 L CB -0.611 40.899 42.059 -0.914 0.000 0.899 881 L HN 0.217 nan 8.230 nan 0.000 0.433 882 I N 0.649 120.914 120.570 -0.509 0.000 2.226 882 I HA -0.246 3.926 4.170 0.002 0.000 0.245 882 I C 1.990 177.975 176.117 -0.221 0.000 1.100 882 I CA 1.737 62.803 61.300 -0.390 0.000 1.374 882 I CB -1.261 36.459 38.000 -0.466 0.000 1.057 882 I HN 0.537 nan 8.210 nan 0.000 0.413 883 K N 0.691 120.982 120.400 -0.182 0.000 2.498 883 K HA 0.192 4.513 4.320 0.002 0.000 0.207 883 K C 1.483 178.061 176.600 -0.037 0.000 1.033 883 K CA 0.323 56.564 56.287 -0.078 0.000 1.138 883 K CB 0.076 32.542 32.500 -0.056 0.000 0.860 883 K HN 0.146 nan 8.250 nan 0.000 0.490 884 S N 1.056 116.683 115.700 -0.120 0.000 2.359 884 S HA -0.228 4.243 4.470 0.002 0.000 0.224 884 S C 1.658 176.215 174.600 -0.070 0.000 1.035 884 S CA 0.973 59.127 58.200 -0.077 0.000 1.018 884 S CB -0.793 62.281 63.200 -0.209 0.000 0.876 884 S HN 0.469 nan 8.310 nan 0.000 0.448 885 H N 1.037 120.120 119.070 0.022 0.000 2.489 885 H HA 0.155 4.712 4.556 0.002 0.000 0.293 885 H C 2.009 177.356 175.328 0.032 0.000 1.066 885 H CA 1.497 57.560 56.048 0.024 0.000 1.305 885 H CB -0.315 29.447 29.762 -0.000 0.000 1.386 885 H HN 0.501 nan 8.280 nan 0.000 0.551 886 M N 0.215 119.893 119.600 0.130 0.000 2.236 886 M HA -0.058 4.423 4.480 0.002 0.000 0.266 886 M C 1.901 178.261 176.300 0.100 0.000 1.070 886 M CA 0.916 56.271 55.300 0.092 0.000 1.137 886 M CB 0.309 32.943 32.600 0.057 0.000 1.378 886 M HN 0.062 nan 8.290 nan 0.000 0.426 887 V N -3.615 116.377 119.914 0.131 0.000 3.342 887 V HA 0.276 4.398 4.120 0.002 0.000 0.322 887 V C 0.453 176.655 176.094 0.179 0.000 1.370 887 V CA -0.333 62.089 62.300 0.203 0.000 1.170 887 V CB -0.719 31.334 31.823 0.384 0.000 1.101 887 V HN 0.448 nan 8.190 nan 0.000 0.442 888 S N -0.564 115.207 115.700 0.118 0.000 3.614 888 S HA -0.136 4.335 4.470 0.002 0.000 0.360 888 S C 0.173 174.795 174.600 0.037 0.000 1.023 888 S CA 0.834 59.083 58.200 0.082 0.000 1.114 888 S CB -1.609 61.638 63.200 0.078 0.000 0.907 888 S HN 0.730 nan 8.310 nan 0.000 0.470 889 V N 1.953 121.886 119.914 0.031 0.000 2.370 889 V HA 0.317 4.438 4.120 0.002 0.000 0.283 889 V C 0.240 176.348 176.094 0.023 0.000 1.023 889 V CA -0.822 61.455 62.300 -0.039 0.000 0.857 889 V CB 1.713 33.503 31.823 -0.056 0.000 0.985 889 V HN 0.299 nan 8.190 nan 0.000 0.443 890 D N 4.100 124.468 120.400 -0.054 0.000 2.264 890 D HA 0.390 5.031 4.640 0.002 0.000 0.250 890 D C -0.723 175.521 176.300 -0.093 0.000 1.113 890 D CA 0.216 54.209 54.000 -0.011 0.000 0.871 890 D CB 1.413 42.196 40.800 -0.029 0.000 1.167 890 D HN 0.259 nan 8.370 nan 0.000 0.447 891 F N 2.225 122.126 119.950 -0.081 0.000 2.449 891 F HA 0.309 4.837 4.527 0.002 0.000 0.342 891 F C -1.704 174.063 175.800 -0.054 0.000 1.127 891 F CA -1.945 56.014 58.000 -0.069 0.000 0.975 891 F CB 1.490 40.444 39.000 -0.078 0.000 1.146 891 F HN 0.038 nan 8.300 nan 0.000 0.444 892 P HA 0.005 nan 4.420 nan 0.000 0.270 892 P C 0.867 178.197 177.300 0.050 0.000 1.227 892 P CA -0.012 63.104 63.100 0.027 0.000 0.788 892 P CB 0.756 32.443 31.700 -0.022 0.000 0.926 893 E N 0.653 120.866 120.200 0.022 0.000 2.023 893 E HA -0.224 4.127 4.350 0.002 0.000 0.196 893 E C 1.647 178.245 176.600 -0.002 0.000 1.003 893 E CA 1.595 58.004 56.400 0.015 0.000 0.809 893 E CB -0.271 29.431 29.700 0.004 0.000 0.755 893 E HN 0.349 nan 8.360 nan 0.000 0.449 894 M N -0.314 119.268 119.600 -0.029 0.000 2.117 894 M HA -0.192 4.289 4.480 0.002 0.000 0.262 894 M C 2.409 178.655 176.300 -0.090 0.000 1.065 894 M CA 1.170 56.431 55.300 -0.065 0.000 1.114 894 M CB -0.206 32.339 32.600 -0.092 0.000 1.361 894 M HN 0.283 nan 8.290 nan 0.000 0.408 895 M N 0.063 119.619 119.600 -0.075 0.000 2.080 895 M HA -0.156 4.326 4.480 0.002 0.000 0.260 895 M C 2.537 178.876 176.300 0.065 0.000 1.068 895 M CA 1.989 57.256 55.300 -0.055 0.000 1.109 895 M CB -1.427 31.190 32.600 0.030 0.000 1.342 895 M HN 0.356 nan 8.290 nan 0.000 0.405 896 A N -0.117 122.762 122.820 0.099 0.000 1.883 896 A HA -0.223 4.098 4.320 0.002 0.000 0.217 896 A C 2.141 179.725 177.584 -0.000 0.000 1.186 896 A CA 2.105 54.159 52.037 0.027 0.000 0.624 896 A CB -0.847 18.159 19.000 0.010 0.000 0.822 896 A HN 0.626 nan 8.150 nan 0.000 0.444 897 E N -0.204 119.996 120.200 -0.001 0.000 2.051 897 E HA -0.167 4.184 4.350 0.002 0.000 0.192 897 E C 1.930 178.537 176.600 0.011 0.000 0.991 897 E CA 1.343 57.743 56.400 -0.000 0.000 0.799 897 E CB -0.237 29.456 29.700 -0.012 0.000 0.748 897 E HN 0.652 nan 8.360 nan 0.000 0.449 898 I N 0.882 121.444 120.570 -0.013 0.000 2.226 898 I HA -0.260 3.911 4.170 0.002 0.000 0.245 898 I C 2.329 178.520 176.117 0.123 0.000 1.100 898 I CA 0.960 62.264 61.300 0.007 0.000 1.374 898 I CB -0.175 37.743 38.000 -0.137 0.000 1.057 898 I HN 0.217 nan 8.210 nan 0.000 0.413 899 I N 0.317 120.976 120.570 0.150 0.000 2.676 899 I HA -0.192 3.980 4.170 0.002 0.000 0.259 899 I C 2.401 178.652 176.117 0.223 0.000 1.194 899 I CA 1.279 62.731 61.300 0.253 0.000 1.473 899 I CB -0.244 37.918 38.000 0.270 0.000 1.096 899 I HN 0.271 nan 8.210 nan 0.000 0.443 900 S N -0.905 114.875 115.700 0.134 0.000 2.535 900 S HA 0.135 4.606 4.470 0.002 0.000 0.214 900 S C 1.395 176.065 174.600 0.117 0.000 0.980 900 S CA 0.003 58.286 58.200 0.138 0.000 0.907 900 S CB 0.347 63.577 63.200 0.051 0.000 0.790 900 S HN 0.188 nan 8.310 nan 0.000 0.510 901 V N 0.337 120.310 119.914 0.099 0.000 3.137 901 V HA 0.169 4.291 4.120 0.002 0.000 0.236 901 V C 2.345 178.500 176.094 0.101 0.000 1.260 901 V CA 0.288 62.635 62.300 0.079 0.000 1.244 901 V CB 0.128 31.982 31.823 0.052 0.000 1.016 901 V HN 0.272 nan 8.190 nan 0.000 0.477 902 Q N 0.160 120.040 119.800 0.133 0.000 2.178 902 Q HA 0.079 4.421 4.340 0.002 0.000 0.195 902 Q C 2.366 178.484 176.000 0.196 0.000 0.960 902 Q CA 1.228 57.161 55.803 0.218 0.000 0.843 902 Q CB -0.599 28.264 28.738 0.209 0.000 0.927 902 Q HN 0.451 nan 8.270 nan 0.000 0.487 903 V N 2.384 122.392 119.914 0.157 0.000 2.282 903 V HA -0.224 3.897 4.120 0.002 0.000 0.249 903 V C -0.683 175.349 176.094 -0.104 0.000 1.057 903 V CA 2.238 64.543 62.300 0.008 0.000 1.032 903 V CB -1.828 30.078 31.823 0.137 0.000 0.645 903 V HN 0.215 nan 8.190 nan 0.000 0.447 904 P HA -0.163 nan 4.420 nan 0.000 0.216 904 P C 1.603 178.812 177.300 -0.151 0.000 1.150 904 P CA 1.413 64.385 63.100 -0.213 0.000 0.837 904 P CB -0.080 31.547 31.700 -0.122 0.000 0.786 905 K N -0.852 119.501 120.400 -0.078 0.000 2.097 905 K HA -0.101 4.221 4.320 0.002 0.000 0.206 905 K C 2.016 178.521 176.600 -0.159 0.000 1.049 905 K CA 1.197 57.430 56.287 -0.090 0.000 0.933 905 K CB -0.522 31.957 32.500 -0.035 0.000 0.717 905 K HN 0.215 nan 8.250 nan 0.000 0.442 906 I N 1.007 121.463 120.570 -0.191 0.000 2.193 906 I HA -0.248 3.924 4.170 0.002 0.000 0.240 906 I C 2.130 178.155 176.117 -0.154 0.000 1.084 906 I CA 1.060 62.231 61.300 -0.215 0.000 1.365 906 I CB -0.265 37.563 38.000 -0.287 0.000 1.064 906 I HN 0.077 nan 8.210 nan 0.000 0.410 907 L N 0.590 121.713 121.223 -0.168 0.000 2.191 907 L HA -0.167 4.174 4.340 0.002 0.000 0.212 907 L C 2.465 179.258 176.870 -0.127 0.000 1.103 907 L CA 1.509 56.262 54.840 -0.144 0.000 0.769 907 L CB -0.726 41.192 42.059 -0.235 0.000 0.908 907 L HN 0.375 nan 8.230 nan 0.000 0.438 908 S N -1.002 114.617 115.700 -0.135 0.000 2.593 908 S HA 0.190 4.661 4.470 0.002 0.000 0.217 908 S C 1.546 176.099 174.600 -0.079 0.000 0.966 908 S CA 0.320 58.459 58.200 -0.101 0.000 0.914 908 S CB 0.461 63.603 63.200 -0.097 0.000 0.776 908 S HN 0.547 nan 8.310 nan 0.000 0.523 909 G N 1.640 110.389 108.800 -0.085 0.000 2.179 909 G HA2 -0.310 3.651 3.960 0.002 0.000 0.260 909 G HA3 -0.310 3.651 3.960 0.002 0.000 0.260 909 G C 0.776 175.623 174.900 -0.088 0.000 0.977 909 G CA 0.486 45.542 45.100 -0.073 0.000 0.641 909 G HN 0.548 nan 8.290 nan 0.000 0.533 910 K N -0.726 119.611 120.400 -0.105 0.000 2.288 910 K HA 0.298 4.619 4.320 0.002 0.000 0.201 910 K C 0.712 177.212 176.600 -0.166 0.000 1.048 910 K CA 1.164 57.385 56.287 -0.111 0.000 0.956 910 K CB 0.392 32.836 32.500 -0.094 0.000 0.746 910 K HN 0.324 nan 8.250 nan 0.000 0.461 911 V N 1.848 121.627 119.914 -0.226 0.000 2.588 911 V HA 0.269 4.390 4.120 0.002 0.000 0.304 911 V C -0.746 175.206 176.094 -0.236 0.000 1.042 911 V CA -0.933 61.165 62.300 -0.337 0.000 0.877 911 V CB 1.858 33.288 31.823 -0.656 0.000 0.996 911 V HN 0.056 nan 8.190 nan 0.000 0.425 912 K N 4.527 124.816 120.400 -0.185 0.000 2.477 912 K HA 0.599 4.921 4.320 0.002 0.000 0.255 912 K C -2.988 173.555 176.600 -0.095 0.000 0.952 912 K CA -1.950 54.276 56.287 -0.101 0.000 0.826 912 K CB 2.740 35.216 32.500 -0.041 0.000 1.331 912 K HN 0.303 nan 8.250 nan 0.000 0.437 913 P HA 0.197 nan 4.420 nan 0.000 0.274 913 P C -0.595 176.603 177.300 -0.171 0.000 1.237 913 P CA -0.226 62.772 63.100 -0.171 0.000 0.793 913 P CB 0.517 32.035 31.700 -0.302 0.000 0.977 914 I N 2.570 123.015 120.570 -0.208 0.000 2.306 914 I HA 0.220 4.391 4.170 0.002 0.000 0.288 914 I C -0.210 175.732 176.117 -0.292 0.000 1.036 914 I CA -0.489 60.711 61.300 -0.167 0.000 1.221 914 I CB 0.086 38.016 38.000 -0.117 0.000 1.385 914 I HN 0.297 nan 8.210 nan 0.000 0.472 915 Y N 5.065 125.296 120.300 -0.116 0.000 2.310 915 Y HA 0.216 4.768 4.550 0.003 0.000 0.326 915 Y C 0.756 176.564 175.900 -0.152 0.000 1.151 915 Y CA -0.116 57.936 58.100 -0.080 0.000 1.195 915 Y CB 0.960 39.425 38.460 0.007 0.000 1.210 915 Y HN 0.431 nan 8.280 nan 0.000 0.483 916 F N -0.262 119.743 119.950 0.093 0.000 2.187 916 F HA -0.059 4.469 4.527 0.002 0.000 0.295 916 F C 1.059 176.721 175.800 -0.229 0.000 1.091 916 F CA 0.973 58.910 58.000 -0.104 0.000 1.308 916 F CB 0.134 38.989 39.000 -0.242 0.000 1.030 916 F HN 0.443 nan 8.300 nan 0.000 0.487 917 H N -0.832 118.403 119.070 0.275 0.000 2.499 917 H HA 0.334 4.891 4.556 0.003 0.000 0.340 917 H C 0.093 175.466 175.328 0.074 0.000 1.148 917 H CA -0.499 55.638 56.048 0.148 0.000 1.215 917 H CB 1.345 31.153 29.762 0.076 0.000 1.529 917 H HN -0.099 nan 8.280 nan 0.000 0.510 918 T N 0.000 114.644 114.554 0.150 0.000 3.816 918 T HA 0.000 4.351 4.350 0.002 0.000 0.228 918 T CA 0.000 62.119 62.100 0.032 0.000 1.349 918 T CB 0.000 68.891 68.868 0.038 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658