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 2piq_1_A 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 0.000 176.037 176.000 0.062 0.000 1.003 670 Q CA 0.000 55.830 55.803 0.044 0.000 1.022 670 Q CB 0.000 28.760 28.738 0.037 0.000 1.108 671 P HA 0.358 nan 4.420 nan 0.000 0.333 671 P C 0.397 177.741 177.300 0.072 0.000 1.315 671 P CA -0.488 62.651 63.100 0.066 0.000 0.746 671 P CB 0.806 32.545 31.700 0.065 0.000 1.575 672 I N -1.544 119.068 120.570 0.070 0.000 2.286 672 I HA -0.199 3.787 4.170 -0.307 0.000 0.248 672 I C 2.448 178.610 176.117 0.076 0.000 1.115 672 I CA 1.318 62.653 61.300 0.059 0.000 1.392 672 I CB -1.444 36.587 38.000 0.050 0.000 1.065 672 I HN 0.204 nan 8.210 nan 0.000 0.418 673 F N 1.733 121.662 119.950 -0.035 0.000 2.095 673 F HA -0.230 4.112 4.527 -0.308 0.000 0.298 673 F C 2.402 178.190 175.800 -0.020 0.000 1.104 673 F CA 1.686 59.654 58.000 -0.053 0.000 1.232 673 F CB -0.407 38.538 39.000 -0.091 0.000 0.987 673 F HN -0.077 nan 8.300 nan 0.000 0.475 674 L N 0.078 121.310 121.223 0.015 0.000 2.083 674 L HA -0.257 3.898 4.340 -0.307 0.000 0.209 674 L C 2.210 179.029 176.870 -0.086 0.000 1.083 674 L CA 1.152 55.958 54.840 -0.057 0.000 0.752 674 L CB -0.820 41.277 42.059 0.064 0.000 0.899 674 L HN 0.186 nan 8.230 nan 0.000 0.433 675 N N -0.251 118.422 118.700 -0.046 0.000 2.149 675 N HA -0.149 4.407 4.740 -0.307 0.000 0.188 675 N C 1.850 177.323 175.510 -0.060 0.000 1.019 675 N CA 1.300 54.331 53.050 -0.033 0.000 0.857 675 N CB -0.483 37.998 38.487 -0.010 0.000 0.997 675 N HN 0.152 nan 8.380 nan 0.000 0.426 676 V N 1.993 121.839 119.914 -0.114 0.000 2.270 676 V HA -0.164 3.772 4.120 -0.307 0.000 0.245 676 V C 2.489 178.508 176.094 -0.125 0.000 1.043 676 V CA 1.177 63.403 62.300 -0.123 0.000 1.014 676 V CB -0.683 31.041 31.823 -0.165 0.000 0.645 676 V HN 0.209 nan 8.190 nan 0.000 0.447 677 L N -0.052 121.038 121.223 -0.221 0.000 2.013 677 L HA -0.247 3.908 4.340 -0.307 0.000 0.212 677 L C 2.645 179.522 176.870 0.012 0.000 1.073 677 L CA 2.047 56.819 54.840 -0.113 0.000 0.753 677 L CB -0.839 41.099 42.059 -0.202 0.000 0.890 677 L HN 0.432 nan 8.230 nan 0.000 0.432 678 E N 0.200 120.394 120.200 -0.010 0.000 2.106 678 E HA -0.171 3.995 4.350 -0.307 0.000 0.192 678 E C 2.264 178.890 176.600 0.043 0.000 0.984 678 E CA 1.099 57.517 56.400 0.031 0.000 0.806 678 E CB -0.163 29.550 29.700 0.023 0.000 0.750 678 E HN 0.513 nan 8.360 nan 0.000 0.458 679 A N 1.680 124.515 122.820 0.025 0.000 1.968 679 A HA -0.066 4.070 4.320 -0.307 0.000 0.217 679 A C 2.210 179.830 177.584 0.060 0.000 1.169 679 A CA 0.772 52.829 52.037 0.033 0.000 0.638 679 A CB -0.581 18.427 19.000 0.013 0.000 0.812 679 A HN 0.385 nan 8.150 nan 0.000 0.446 680 I N -2.889 117.729 120.570 0.081 0.000 3.793 680 I HA 0.223 4.208 4.170 -0.307 0.000 0.315 680 I C 0.502 176.792 176.117 0.289 0.000 1.275 680 I CA -0.101 61.287 61.300 0.146 0.000 1.214 680 I CB -0.163 37.886 38.000 0.081 0.000 1.018 680 I HN 0.064 nan 8.210 nan 0.000 0.439 681 E N 4.050 124.377 120.200 0.212 0.000 2.498 681 E HA 0.164 4.330 4.350 -0.307 0.000 0.252 681 E C -2.049 174.611 176.600 0.101 0.000 1.025 681 E CA -1.521 54.971 56.400 0.153 0.000 0.938 681 E CB 0.098 29.857 29.700 0.099 0.000 0.947 681 E HN 0.265 nan 8.360 nan 0.000 0.478 682 P HA 0.076 nan 4.420 nan 0.000 0.267 682 P C -0.075 177.224 177.300 -0.001 0.000 1.201 682 P CA 0.183 63.310 63.100 0.045 0.000 0.775 682 P CB 0.803 32.481 31.700 -0.037 0.000 0.854 683 G N 0.558 109.355 108.800 -0.005 0.000 2.532 683 G HA2 0.393 4.168 3.960 -0.307 0.000 0.291 683 G HA3 0.393 4.168 3.960 -0.307 0.000 0.291 683 G C -0.544 174.301 174.900 -0.091 0.000 1.349 683 G CA -0.651 44.435 45.100 -0.024 0.000 1.038 683 G HN 0.395 nan 8.290 nan 0.000 0.518 684 V N -0.596 119.287 119.914 -0.051 0.000 2.763 684 V HA 0.288 4.224 4.120 -0.307 0.000 0.306 684 V C 0.143 176.188 176.094 -0.083 0.000 1.059 684 V CA 0.038 62.312 62.300 -0.044 0.000 1.138 684 V CB 1.053 32.876 31.823 0.001 0.000 0.940 684 V HN 0.376 nan 8.190 nan 0.000 0.489 685 V N 3.681 123.550 119.914 -0.075 0.000 2.686 685 V HA 0.379 4.315 4.120 -0.307 0.000 0.306 685 V C -0.227 175.862 176.094 -0.008 0.000 1.065 685 V CA -0.585 61.664 62.300 -0.084 0.000 0.894 685 V CB 1.887 33.598 31.823 -0.186 0.000 1.004 685 V HN 1.018 nan 8.190 nan 0.000 0.424 686 C N 2.688 121.994 119.300 0.010 0.000 2.365 686 C HA 0.699 4.975 4.460 -0.307 0.000 0.349 686 C C 1.553 176.555 174.990 0.020 0.000 1.191 686 C CA 0.068 59.099 59.018 0.020 0.000 2.114 686 C CB 1.332 29.087 27.740 0.025 0.000 2.367 686 C HN 1.030 nan 8.230 nan 0.000 0.530 687 A N 0.856 123.689 122.820 0.022 0.000 2.238 687 A HA 0.462 4.597 4.320 -0.307 0.000 0.210 687 A C 1.606 179.210 177.584 0.034 0.000 1.179 687 A CA 0.863 52.908 52.037 0.014 0.000 0.827 687 A CB -0.793 18.203 19.000 -0.007 0.000 0.856 687 A HN 2.114 nan 8.150 nan 0.000 0.488 688 G N -0.240 108.588 108.800 0.046 0.000 2.221 688 G HA2 -0.307 3.469 3.960 -0.307 0.000 0.265 688 G HA3 -0.307 3.469 3.960 -0.307 0.000 0.265 688 G C 0.062 175.006 174.900 0.073 0.000 1.041 688 G CA 0.527 45.653 45.100 0.042 0.000 0.807 688 G HN 0.964 nan 8.290 nan 0.000 0.502 689 H N 0.234 119.295 119.070 -0.016 0.000 2.652 689 H HA 0.350 4.722 4.556 -0.307 0.000 0.349 689 H C -0.486 174.836 175.328 -0.010 0.000 1.099 689 H CA 0.046 56.085 56.048 -0.015 0.000 1.417 689 H CB 1.005 30.764 29.762 -0.005 0.000 1.457 689 H HN 0.129 nan 8.280 nan 0.000 0.568 690 D N 3.824 123.924 120.400 -0.501 0.000 2.494 690 D HA 0.000 4.456 4.640 -0.307 0.000 0.217 690 D C 0.217 176.146 176.300 -0.617 0.000 1.153 690 D CA -0.306 53.447 54.000 -0.411 0.000 0.954 690 D CB -0.340 40.332 40.800 -0.214 0.000 1.034 690 D HN 0.494 nan 8.370 nan 0.000 0.518 691 N N 2.681 121.108 118.700 -0.456 0.000 2.627 691 N HA -0.129 4.427 4.740 -0.307 0.000 0.196 691 N C 0.766 176.191 175.510 -0.140 0.000 1.268 691 N CA 0.176 53.067 53.050 -0.264 0.000 0.904 691 N CB 0.144 38.579 38.487 -0.087 0.000 1.016 691 N HN 0.437 nan 8.380 nan 0.000 0.448 692 N N 0.065 118.677 118.700 -0.146 0.000 2.325 692 N HA -0.016 4.540 4.740 -0.307 0.000 0.182 692 N C -0.224 175.249 175.510 -0.061 0.000 1.088 692 N CA 0.339 53.341 53.050 -0.080 0.000 0.879 692 N CB 0.426 38.873 38.487 -0.067 0.000 0.983 692 N HN 0.029 nan 8.380 nan 0.000 0.471 693 Q N 0.609 120.359 119.800 -0.082 0.000 2.226 693 Q HA 0.431 4.587 4.340 -0.307 0.000 0.256 693 Q C -2.285 173.718 176.000 0.006 0.000 0.962 693 Q CA -1.934 53.849 55.803 -0.034 0.000 0.887 693 Q CB 0.587 29.305 28.738 -0.034 0.000 1.282 693 Q HN 0.145 nan 8.270 nan 0.000 0.449 694 P HA 0.004 nan 4.420 nan 0.000 0.268 694 P C -0.820 176.544 177.300 0.108 0.000 1.208 694 P CA -0.029 63.114 63.100 0.072 0.000 0.777 694 P CB 0.464 32.206 31.700 0.070 0.000 0.875 695 D N 1.052 121.542 120.400 0.150 0.000 2.367 695 D HA 0.108 4.563 4.640 -0.307 0.000 0.255 695 D C 0.267 176.625 176.300 0.096 0.000 1.300 695 D CA 0.491 54.569 54.000 0.130 0.000 0.959 695 D CB -0.107 40.779 40.800 0.145 0.000 1.064 695 D HN 0.258 nan 8.370 nan 0.000 0.509 696 S N 1.409 117.159 115.700 0.083 0.000 2.578 696 S HA 0.294 4.580 4.470 -0.307 0.000 0.301 696 S C 0.946 175.602 174.600 0.093 0.000 1.091 696 S CA -0.876 57.382 58.200 0.096 0.000 1.032 696 S CB 1.452 64.711 63.200 0.098 0.000 1.064 696 S HN 0.273 nan 8.310 nan 0.000 0.508 697 F N 2.722 122.669 119.950 -0.005 0.000 2.065 697 F HA -0.101 4.241 4.527 -0.308 0.000 0.298 697 F C 2.405 178.216 175.800 0.019 0.000 1.112 697 F CA 2.260 60.261 58.000 0.001 0.000 1.212 697 F CB -1.027 37.981 39.000 0.012 0.000 0.975 697 F HN 0.809 nan 8.300 nan 0.000 0.476 698 A N 0.392 123.187 122.820 -0.042 0.000 1.883 698 A HA -0.097 4.039 4.320 -0.307 0.000 0.217 698 A C 2.455 179.950 177.584 -0.148 0.000 1.186 698 A CA 2.269 54.224 52.037 -0.136 0.000 0.624 698 A CB -1.658 17.360 19.000 0.030 0.000 0.822 698 A HN 0.584 nan 8.150 nan 0.000 0.444 699 A N -0.222 122.566 122.820 -0.053 0.000 1.858 699 A HA -0.029 4.107 4.320 -0.307 0.000 0.216 699 A C 2.201 179.740 177.584 -0.076 0.000 1.190 699 A CA 1.510 53.547 52.037 -0.001 0.000 0.617 699 A CB -0.742 18.320 19.000 0.103 0.000 0.827 699 A HN 0.471 nan 8.150 nan 0.000 0.443 700 L N -0.605 120.538 121.223 -0.133 0.000 1.989 700 L HA -0.201 3.954 4.340 -0.307 0.000 0.211 700 L C 2.561 179.299 176.870 -0.219 0.000 1.071 700 L CA 0.950 55.666 54.840 -0.207 0.000 0.749 700 L CB -0.628 41.339 42.059 -0.153 0.000 0.890 700 L HN 0.302 nan 8.230 nan 0.000 0.431 701 L N -0.545 120.487 121.223 -0.319 0.000 2.083 701 L HA -0.173 3.983 4.340 -0.307 0.000 0.209 701 L C 2.707 179.372 176.870 -0.342 0.000 1.083 701 L CA 1.640 56.261 54.840 -0.364 0.000 0.752 701 L CB -1.135 40.568 42.059 -0.593 0.000 0.899 701 L HN 0.264 nan 8.230 nan 0.000 0.433 702 S N -0.578 114.947 115.700 -0.291 0.000 2.382 702 S HA -0.138 4.148 4.470 -0.307 0.000 0.228 702 S C 2.173 176.653 174.600 -0.200 0.000 1.027 702 S CA 1.365 59.421 58.200 -0.239 0.000 0.991 702 S CB 0.014 63.131 63.200 -0.140 0.000 0.823 702 S HN 0.401 nan 8.310 nan 0.000 0.469 703 S N 1.494 117.093 115.700 -0.169 0.000 2.383 703 S HA 0.103 4.389 4.470 -0.307 0.000 0.227 703 S C 1.782 176.268 174.600 -0.190 0.000 1.026 703 S CA 0.694 58.813 58.200 -0.136 0.000 0.981 703 S CB -0.335 62.770 63.200 -0.159 0.000 0.818 703 S HN 0.360 nan 8.310 nan 0.000 0.472 704 L N 1.773 122.837 121.223 -0.265 0.000 2.046 704 L HA -0.153 4.003 4.340 -0.307 0.000 0.208 704 L C 2.164 178.886 176.870 -0.246 0.000 1.077 704 L CA 0.975 55.627 54.840 -0.313 0.000 0.747 704 L CB -0.677 41.139 42.059 -0.404 0.000 0.896 704 L HN 0.290 nan 8.230 nan 0.000 0.432 705 N N -0.195 118.325 118.700 -0.300 0.000 2.166 705 N HA -0.217 4.339 4.740 -0.307 0.000 0.186 705 N C 1.800 177.184 175.510 -0.211 0.000 1.019 705 N CA 1.143 53.996 53.050 -0.329 0.000 0.856 705 N CB -0.205 37.916 38.487 -0.610 0.000 0.993 705 N HN 0.275 nan 8.380 nan 0.000 0.426 706 E N 1.182 121.278 120.200 -0.174 0.000 2.077 706 E HA -0.091 4.075 4.350 -0.307 0.000 0.193 706 E C 1.851 178.406 176.600 -0.075 0.000 0.989 706 E CA 0.513 56.850 56.400 -0.105 0.000 0.800 706 E CB -0.446 29.208 29.700 -0.075 0.000 0.746 706 E HN 0.214 nan 8.360 nan 0.000 0.452 707 L N -0.120 121.053 121.223 -0.082 0.000 2.093 707 L HA 0.066 4.222 4.340 -0.307 0.000 0.208 707 L C 2.116 178.969 176.870 -0.030 0.000 1.085 707 L CA 2.258 57.070 54.840 -0.047 0.000 0.755 707 L CB -0.971 41.050 42.059 -0.063 0.000 0.904 707 L HN 0.234 nan 8.230 nan 0.000 0.435 708 G N -1.107 107.658 108.800 -0.057 0.000 2.421 708 G HA2 -0.335 3.440 3.960 -0.307 0.000 0.216 708 G HA3 -0.335 3.440 3.960 -0.307 0.000 0.216 708 G C 1.476 176.321 174.900 -0.091 0.000 1.171 708 G CA 0.834 45.910 45.100 -0.041 0.000 0.775 708 G HN 0.486 nan 8.290 nan 0.000 0.543 709 E N 0.476 120.612 120.200 -0.105 0.000 2.051 709 E HA -0.095 4.070 4.350 -0.307 0.000 0.192 709 E C 2.626 179.201 176.600 -0.041 0.000 0.991 709 E CA 1.075 57.416 56.400 -0.099 0.000 0.799 709 E CB -0.144 29.508 29.700 -0.081 0.000 0.748 709 E HN 0.419 nan 8.360 nan 0.000 0.449 710 R N -0.208 120.291 120.500 -0.003 0.000 2.070 710 R HA -0.093 4.063 4.340 -0.307 0.000 0.233 710 R C 2.529 178.921 176.300 0.154 0.000 1.137 710 R CA 1.459 57.599 56.100 0.066 0.000 0.945 710 R CB -0.308 30.032 30.300 0.067 0.000 0.845 710 R HN 0.260 nan 8.270 nan 0.000 0.430 711 Q N 0.588 120.450 119.800 0.102 0.000 2.291 711 Q HA -0.136 4.020 4.340 -0.307 0.000 0.206 711 Q C 2.083 178.161 176.000 0.131 0.000 0.976 711 Q CA 0.906 56.783 55.803 0.123 0.000 0.875 711 Q CB -0.112 28.672 28.738 0.076 0.000 0.927 711 Q HN 0.205 nan 8.270 nan 0.000 0.450 712 L N -0.220 121.034 121.223 0.052 0.000 2.141 712 L HA -0.112 4.043 4.340 -0.307 0.000 0.209 712 L C 2.124 179.009 176.870 0.025 0.000 1.094 712 L CA 1.051 55.891 54.840 -0.001 0.000 0.763 712 L CB -0.329 41.650 42.059 -0.133 0.000 0.908 712 L HN -0.071 nan 8.230 nan 0.000 0.437 713 V N -0.937 118.992 119.914 0.025 0.000 2.427 713 V HA -0.298 3.638 4.120 -0.307 0.000 0.248 713 V C 2.319 178.373 176.094 -0.068 0.000 1.051 713 V CA 1.926 64.197 62.300 -0.048 0.000 1.048 713 V CB -0.826 30.925 31.823 -0.120 0.000 0.666 713 V HN 0.537 nan 8.190 nan 0.000 0.456 714 H N -0.873 118.216 119.070 0.032 0.000 2.395 714 H HA -0.037 4.335 4.556 -0.307 0.000 0.299 714 H C 2.171 177.562 175.328 0.106 0.000 1.070 714 H CA 1.457 57.539 56.048 0.057 0.000 1.356 714 H CB -0.303 29.480 29.762 0.034 0.000 1.401 714 H HN 0.206 nan 8.280 nan 0.000 0.524 715 V N 0.156 120.197 119.914 0.212 0.000 2.407 715 V HA -0.226 3.710 4.120 -0.307 0.000 0.248 715 V C 2.259 178.496 176.094 0.239 0.000 1.055 715 V CA 1.446 63.886 62.300 0.232 0.000 1.049 715 V CB -0.492 31.438 31.823 0.178 0.000 0.662 715 V HN 0.270 nan 8.190 nan 0.000 0.455 716 V N -0.191 119.793 119.914 0.117 0.000 2.307 716 V HA -0.248 3.687 4.120 -0.307 0.000 0.245 716 V C 2.398 178.495 176.094 0.005 0.000 1.045 716 V CA 2.009 64.334 62.300 0.042 0.000 1.024 716 V CB -0.708 31.126 31.823 0.019 0.000 0.651 716 V HN 0.534 nan 8.190 nan 0.000 0.449 717 K N -1.003 119.418 120.400 0.035 0.000 2.057 717 K HA -0.246 3.890 4.320 -0.307 0.000 0.207 717 K C 1.970 178.589 176.600 0.032 0.000 1.049 717 K CA 2.002 58.300 56.287 0.018 0.000 0.931 717 K CB -0.359 32.151 32.500 0.017 0.000 0.714 717 K HN 0.621 nan 8.250 nan 0.000 0.440 718 W N 1.835 123.090 121.300 -0.075 0.000 2.355 718 W HA -0.219 4.257 4.660 -0.306 0.000 0.309 718 W C 2.183 178.586 176.519 -0.193 0.000 1.206 718 W CA 2.074 59.367 57.345 -0.088 0.000 1.284 718 W CB -0.410 29.021 29.460 -0.048 0.000 1.145 718 W HN 0.072 nan 8.180 nan 0.000 0.502 719 A N 0.994 123.564 122.820 -0.417 0.000 1.865 719 A HA -0.248 3.888 4.320 -0.307 0.000 0.217 719 A C 1.985 178.822 177.584 -1.244 0.000 1.191 719 A CA 2.239 53.635 52.037 -1.067 0.000 0.623 719 A CB -0.897 17.602 19.000 -0.834 0.000 0.826 719 A HN 0.401 nan 8.150 nan 0.000 0.444 720 K N -0.292 119.693 120.400 -0.693 0.000 2.280 720 K HA -0.019 4.117 4.320 -0.307 0.000 0.202 720 K C 1.719 178.231 176.600 -0.146 0.000 1.047 720 K CA 0.950 57.083 56.287 -0.256 0.000 0.942 720 K CB -0.254 32.226 32.500 -0.033 0.000 0.739 720 K HN 0.446 nan 8.250 nan 0.000 0.457 721 A N 1.027 123.699 122.820 -0.247 0.000 2.251 721 A HA 0.133 4.269 4.320 -0.307 0.000 0.209 721 A C 0.696 178.157 177.584 -0.205 0.000 1.187 721 A CA -0.109 51.830 52.037 -0.164 0.000 0.823 721 A CB -0.075 18.849 19.000 -0.126 0.000 0.846 721 A HN 0.104 nan 8.150 nan 0.000 0.486 722 L N 0.870 121.913 121.223 -0.301 0.000 2.397 722 L HA 0.233 4.389 4.340 -0.307 0.000 0.271 722 L C -2.270 174.662 176.870 0.102 0.000 1.148 722 L CA -2.062 52.671 54.840 -0.179 0.000 0.825 722 L CB 1.008 42.894 42.059 -0.288 0.000 1.117 722 L HN 0.026 nan 8.230 nan 0.000 0.456 723 P HA 0.021 nan 4.420 nan 0.000 0.259 723 P C 0.599 178.050 177.300 0.252 0.000 1.211 723 P CA 0.754 63.957 63.100 0.171 0.000 0.810 723 P CB 0.420 32.215 31.700 0.160 0.000 0.815 724 G N 3.036 111.939 108.800 0.170 0.000 2.176 724 G HA2 -0.366 3.410 3.960 -0.307 0.000 0.253 724 G HA3 -0.366 3.410 3.960 -0.307 0.000 0.253 724 G C 0.754 175.750 174.900 0.161 0.000 0.979 724 G CA 0.012 45.191 45.100 0.132 0.000 0.641 724 G HN 0.477 nan 8.290 nan 0.000 0.530 725 F N 1.657 121.665 119.950 0.097 0.000 2.216 725 F HA 0.080 4.422 4.527 -0.307 0.000 0.300 725 F C 2.443 178.271 175.800 0.048 0.000 1.085 725 F CA 1.871 59.936 58.000 0.108 0.000 1.326 725 F CB -0.003 39.033 39.000 0.061 0.000 1.027 725 F HN 0.226 nan 8.300 nan 0.000 0.497 726 R N 0.013 120.549 120.500 0.059 0.000 2.328 726 R HA -0.012 4.144 4.340 -0.307 0.000 0.200 726 R C 1.143 177.341 176.300 -0.170 0.000 0.983 726 R CA 0.647 56.713 56.100 -0.056 0.000 1.062 726 R CB -0.755 29.547 30.300 0.003 0.000 0.956 726 R HN 0.479 nan 8.270 nan 0.000 0.479 727 N N 0.137 118.718 118.700 -0.199 0.000 2.422 727 N HA 0.067 4.622 4.740 -0.307 0.000 0.181 727 N C -0.095 175.155 175.510 -0.433 0.000 1.080 727 N CA -0.069 52.780 53.050 -0.334 0.000 0.893 727 N CB 0.337 38.682 38.487 -0.237 0.000 0.973 727 N HN 0.028 nan 8.380 nan 0.000 0.456 728 L N 0.763 121.825 121.223 -0.268 0.000 2.399 728 L HA 0.154 4.309 4.340 -0.307 0.000 0.266 728 L C 0.718 177.545 176.870 -0.073 0.000 1.114 728 L CA -0.715 54.061 54.840 -0.107 0.000 0.804 728 L CB 0.659 42.630 42.059 -0.147 0.000 1.146 728 L HN 0.275 nan 8.230 nan 0.000 0.451 729 H N 1.547 120.627 119.070 0.017 0.000 2.928 729 H HA -0.049 4.323 4.556 -0.307 0.000 0.338 729 H C 0.959 176.271 175.328 -0.026 0.000 1.047 729 H CA 0.444 56.505 56.048 0.021 0.000 1.435 729 H CB 1.543 31.362 29.762 0.095 0.000 1.428 729 H HN 0.503 nan 8.280 nan 0.000 0.590 730 V N 5.218 125.066 119.914 -0.110 0.000 2.363 730 V HA -0.320 3.615 4.120 -0.307 0.000 0.254 730 V C 1.559 177.763 176.094 0.183 0.000 1.074 730 V CA 2.708 65.016 62.300 0.014 0.000 1.069 730 V CB -0.165 31.617 31.823 -0.069 0.000 0.659 730 V HN 0.777 nan 8.190 nan 0.000 0.455 731 D N -0.376 120.298 120.400 0.458 0.000 2.117 731 D HA -0.117 4.339 4.640 -0.307 0.000 0.198 731 D C 1.862 178.223 176.300 0.102 0.000 0.982 731 D CA 1.576 55.695 54.000 0.199 0.000 0.828 731 D CB -0.348 40.491 40.800 0.065 0.000 0.967 731 D HN 0.547 nan 8.370 nan 0.000 0.464 732 D N 0.617 121.087 120.400 0.117 0.000 2.269 732 D HA -0.084 4.372 4.640 -0.307 0.000 0.208 732 D C 2.039 178.380 176.300 0.068 0.000 0.963 732 D CA 0.449 54.493 54.000 0.072 0.000 0.864 732 D CB -0.094 40.761 40.800 0.092 0.000 0.936 732 D HN 0.345 nan 8.370 nan 0.000 0.505 733 Q N -0.005 119.813 119.800 0.029 0.000 2.020 733 Q HA -0.096 4.060 4.340 -0.307 0.000 0.202 733 Q C 2.215 178.334 176.000 0.197 0.000 0.982 733 Q CA 0.987 56.791 55.803 0.001 0.000 0.838 733 Q CB -0.121 28.582 28.738 -0.060 0.000 0.899 733 Q HN 0.277 nan 8.270 nan 0.000 0.423 734 M N 0.020 119.690 119.600 0.117 0.000 2.229 734 M HA -0.111 4.184 4.480 -0.307 0.000 0.264 734 M C 1.978 178.263 176.300 -0.024 0.000 1.063 734 M CA 1.373 56.715 55.300 0.070 0.000 1.114 734 M CB -0.054 32.567 32.600 0.035 0.000 1.387 734 M HN 0.212 nan 8.290 nan 0.000 0.420 735 A N 0.472 123.260 122.820 -0.054 0.000 1.835 735 A HA -0.167 3.969 4.320 -0.307 0.000 0.215 735 A C 2.080 179.523 177.584 -0.235 0.000 1.199 735 A CA 2.430 54.328 52.037 -0.232 0.000 0.615 735 A CB -1.625 17.360 19.000 -0.024 0.000 0.838 735 A HN 0.588 nan 8.150 nan 0.000 0.444 736 V N -1.425 118.526 119.914 0.063 0.000 2.453 736 V HA -0.267 3.669 4.120 -0.307 0.000 0.252 736 V C 2.200 178.377 176.094 0.139 0.000 1.068 736 V CA 2.203 64.608 62.300 0.175 0.000 1.070 736 V CB -0.997 30.981 31.823 0.259 0.000 0.664 736 V HN 0.503 nan 8.190 nan 0.000 0.461 737 I N -0.134 120.509 120.570 0.122 0.000 2.286 737 I HA -0.183 3.802 4.170 -0.307 0.000 0.245 737 I C 2.862 179.103 176.117 0.206 0.000 1.104 737 I CA 1.671 63.064 61.300 0.156 0.000 1.397 737 I CB -0.360 37.725 38.000 0.143 0.000 1.072 737 I HN 0.329 nan 8.210 nan 0.000 0.417 738 Q N -0.499 119.325 119.800 0.039 0.000 2.436 738 Q HA -0.137 4.019 4.340 -0.307 0.000 0.209 738 Q C 1.374 177.508 176.000 0.223 0.000 0.965 738 Q CA 1.088 56.948 55.803 0.095 0.000 0.910 738 Q CB 0.219 28.835 28.738 -0.203 0.000 0.980 738 Q HN 0.530 nan 8.270 nan 0.000 0.491 739 Y N -1.678 118.749 120.300 0.212 0.000 2.524 739 Y HA 0.085 4.451 4.550 -0.308 0.000 0.270 739 Y C 2.104 177.991 175.900 -0.022 0.000 1.094 739 Y CA 0.491 58.626 58.100 0.059 0.000 1.276 739 Y CB 0.312 38.775 38.460 0.004 0.000 1.130 739 Y HN 0.050 nan 8.280 nan 0.000 0.536 740 S N -0.110 115.691 115.700 0.168 0.000 2.578 740 S HA -0.015 4.270 4.470 -0.307 0.000 0.231 740 S C 1.459 176.074 174.600 0.024 0.000 0.994 740 S CA -0.537 57.693 58.200 0.049 0.000 0.956 740 S CB -1.062 62.173 63.200 0.059 0.000 0.870 740 S HN 0.593 nan 8.310 nan 0.000 0.494 741 W N 0.726 122.097 121.300 0.120 0.000 2.364 741 W HA -0.076 4.401 4.660 -0.305 0.000 0.281 741 W C 1.422 178.002 176.519 0.102 0.000 1.219 741 W CA 0.833 58.235 57.345 0.095 0.000 1.220 741 W CB -0.774 28.738 29.460 0.088 0.000 1.127 741 W HN 0.422 nan 8.180 nan 0.000 0.556 742 M N 2.748 121.869 119.600 -0.797 0.000 2.123 742 M HA 0.154 4.449 4.480 -0.307 0.000 0.263 742 M C 2.438 178.568 176.300 -0.283 0.000 1.069 742 M CA 2.780 57.607 55.300 -0.788 0.000 1.133 742 M CB -1.310 30.664 32.600 -1.042 0.000 1.356 742 M HN -0.030 nan 8.290 nan 0.000 0.415 743 G N -0.008 108.664 108.800 -0.214 0.000 2.422 743 G HA2 -0.140 3.636 3.960 -0.307 0.000 0.218 743 G HA3 -0.140 3.636 3.960 -0.307 0.000 0.218 743 G C 1.513 176.420 174.900 0.013 0.000 1.146 743 G CA 1.083 46.128 45.100 -0.092 0.000 0.769 743 G HN 0.489 nan 8.290 nan 0.000 0.547 744 L N -0.213 121.018 121.223 0.013 0.000 1.994 744 L HA -0.048 4.108 4.340 -0.307 0.000 0.208 744 L C 3.127 180.055 176.870 0.096 0.000 1.071 744 L CA 1.184 56.046 54.840 0.037 0.000 0.745 744 L CB -0.348 41.709 42.059 -0.004 0.000 0.892 744 L HN 0.208 nan 8.230 nan 0.000 0.431 745 M N -1.049 118.618 119.600 0.111 0.000 2.117 745 M HA -0.185 4.110 4.480 -0.307 0.000 0.262 745 M C 2.305 178.696 176.300 0.151 0.000 1.065 745 M CA 1.370 56.753 55.300 0.137 0.000 1.114 745 M CB -0.429 32.295 32.600 0.207 0.000 1.361 745 M HN 0.092 nan 8.290 nan 0.000 0.408 746 V N -0.105 119.892 119.914 0.138 0.000 2.295 746 V HA -0.261 3.674 4.120 -0.307 0.000 0.246 746 V C 2.148 178.372 176.094 0.217 0.000 1.049 746 V CA 1.859 64.243 62.300 0.140 0.000 1.024 746 V CB -0.794 31.079 31.823 0.084 0.000 0.648 746 V HN 0.338 nan 8.190 nan 0.000 0.447 747 F N 1.454 121.479 119.950 0.125 0.000 2.126 747 F HA -0.181 4.161 4.527 -0.309 0.000 0.299 747 F C 2.290 178.316 175.800 0.376 0.000 1.096 747 F CA 1.470 59.627 58.000 0.262 0.000 1.255 747 F CB -0.570 38.545 39.000 0.193 0.000 0.997 747 F HN 0.075 nan 8.300 nan 0.000 0.479 748 A N 0.385 123.400 122.820 0.325 0.000 1.898 748 A HA -0.198 3.938 4.320 -0.307 0.000 0.216 748 A C 2.346 179.999 177.584 0.114 0.000 1.181 748 A CA 1.655 53.849 52.037 0.263 0.000 0.620 748 A CB -0.856 18.245 19.000 0.168 0.000 0.819 748 A HN 0.499 nan 8.150 nan 0.000 0.442 749 M N 0.181 119.833 119.600 0.087 0.000 2.117 749 M HA -0.127 4.169 4.480 -0.307 0.000 0.262 749 M C 2.091 178.356 176.300 -0.058 0.000 1.065 749 M CA 2.075 57.376 55.300 0.001 0.000 1.114 749 M CB -1.302 31.288 32.600 -0.017 0.000 1.361 749 M HN 0.395 nan 8.290 nan 0.000 0.408 750 G N -0.200 108.612 108.800 0.020 0.000 2.442 750 G HA2 -0.297 3.479 3.960 -0.307 0.000 0.219 750 G HA3 -0.297 3.479 3.960 -0.307 0.000 0.219 750 G C 1.457 176.354 174.900 -0.005 0.000 1.141 750 G CA 0.737 45.888 45.100 0.085 0.000 0.763 750 G HN 0.721 nan 8.290 nan 0.000 0.554 751 W N 1.580 122.559 121.300 -0.534 0.000 2.355 751 W HA -0.070 4.404 4.660 -0.310 0.000 0.309 751 W C 2.617 178.792 176.519 -0.574 0.000 1.206 751 W CA 1.251 57.971 57.345 -1.042 0.000 1.284 751 W CB -0.103 28.377 29.460 -1.632 0.000 1.145 751 W HN 0.176 nan 8.180 nan 0.000 0.502 752 R N 0.317 120.598 120.500 -0.364 0.000 2.080 752 R HA -0.159 3.997 4.340 -0.307 0.000 0.236 752 R C 2.425 178.434 176.300 -0.485 0.000 1.137 752 R CA 2.217 58.055 56.100 -0.437 0.000 0.943 752 R CB -0.997 29.159 30.300 -0.239 0.000 0.846 752 R HN 0.053 nan 8.270 nan 0.000 0.431 753 S N 0.827 116.359 115.700 -0.280 0.000 2.387 753 S HA -0.195 4.090 4.470 -0.307 0.000 0.230 753 S C 1.533 175.986 174.600 -0.244 0.000 1.035 753 S CA 1.515 59.596 58.200 -0.198 0.000 1.014 753 S CB -0.360 62.754 63.200 -0.143 0.000 0.836 753 S HN 0.314 nan 8.310 nan 0.000 0.466 754 F N 2.941 122.610 119.950 -0.470 0.000 2.128 754 F HA -0.045 4.300 4.527 -0.304 0.000 0.295 754 F C 2.301 177.725 175.800 -0.626 0.000 1.100 754 F CA 1.650 59.338 58.000 -0.521 0.000 1.260 754 F CB -0.955 37.697 39.000 -0.579 0.000 1.009 754 F HN 0.225 nan 8.300 nan 0.000 0.476 755 T N -1.799 112.097 114.554 -1.096 0.000 3.324 755 T HA 0.205 4.370 4.350 -0.307 0.000 0.250 755 T C 0.686 174.943 174.700 -0.738 0.000 1.059 755 T CA 0.407 61.846 62.100 -1.101 0.000 0.951 755 T CB -0.468 67.710 68.868 -1.150 0.000 1.030 755 T HN 0.235 nan 8.240 nan 0.000 0.576 756 N N 0.352 118.670 118.700 -0.635 0.000 2.765 756 N HA 0.151 4.707 4.740 -0.307 0.000 0.256 756 N C 0.943 176.253 175.510 -0.333 0.000 0.985 756 N CA 0.759 53.493 53.050 -0.526 0.000 0.980 756 N CB 1.002 39.003 38.487 -0.810 0.000 1.701 756 N HN 0.326 nan 8.380 nan 0.000 0.683 757 V N -1.261 118.495 119.914 -0.263 0.000 2.988 757 V HA 0.435 4.370 4.120 -0.307 0.000 0.356 757 V C 0.145 176.141 176.094 -0.163 0.000 1.380 757 V CA -0.259 61.953 62.300 -0.148 0.000 1.184 757 V CB -0.362 31.441 31.823 -0.033 0.000 1.204 757 V HN 0.389 nan 8.190 nan 0.000 0.530 758 N N 1.840 120.386 118.700 -0.258 0.000 2.710 758 N HA -0.301 4.254 4.740 -0.307 0.000 0.249 758 N C 0.652 176.103 175.510 -0.098 0.000 1.059 758 N CA 1.106 54.028 53.050 -0.213 0.000 0.720 758 N CB -1.293 37.093 38.487 -0.169 0.000 0.983 758 N HN 1.039 nan 8.380 nan 0.000 0.544 759 S N -3.538 112.104 115.700 -0.096 0.000 3.084 759 S HA -0.308 3.978 4.470 -0.307 0.000 0.277 759 S C 1.288 175.834 174.600 -0.089 0.000 1.295 759 S CA 1.240 59.385 58.200 -0.092 0.000 1.170 759 S CB -1.104 62.022 63.200 -0.123 0.000 1.412 759 S HN 0.724 nan 8.310 nan 0.000 0.669 760 R N 0.008 120.466 120.500 -0.070 0.000 2.096 760 R HA 0.112 4.268 4.340 -0.307 0.000 0.235 760 R C 0.909 177.193 176.300 -0.026 0.000 1.127 760 R CA 1.353 57.428 56.100 -0.042 0.000 0.968 760 R CB -0.092 30.190 30.300 -0.031 0.000 0.861 760 R HN 0.510 nan 8.270 nan 0.000 0.440 761 M N -0.348 119.237 119.600 -0.026 0.000 2.618 761 M HA 0.317 4.613 4.480 -0.307 0.000 0.281 761 M C -1.121 175.146 176.300 -0.055 0.000 1.267 761 M CA -0.838 54.458 55.300 -0.007 0.000 0.845 761 M CB 2.664 35.287 32.600 0.038 0.000 1.732 761 M HN -0.140 nan 8.290 nan 0.000 0.461 762 L N 1.937 123.103 121.223 -0.095 0.000 2.342 762 L HA 0.172 4.327 4.340 -0.307 0.000 0.285 762 L C -0.952 175.697 176.870 -0.368 0.000 1.095 762 L CA -0.153 54.465 54.840 -0.370 0.000 0.843 762 L CB -0.172 41.494 42.059 -0.656 0.000 1.201 762 L HN 0.572 nan 8.230 nan 0.000 0.445 763 Y N 4.078 124.144 120.300 -0.390 0.000 2.667 763 Y HA 0.133 4.498 4.550 -0.308 0.000 0.340 763 Y C 0.766 176.514 175.900 -0.253 0.000 1.303 763 Y CA -0.349 57.610 58.100 -0.234 0.000 1.769 763 Y CB -0.178 38.172 38.460 -0.183 0.000 1.804 763 Y HN 0.456 nan 8.280 nan 0.000 0.451 764 F N 1.930 121.819 119.950 -0.101 0.000 2.134 764 F HA 0.059 4.404 4.527 -0.304 0.000 0.299 764 F C 1.450 177.209 175.800 -0.067 0.000 1.097 764 F CA 1.173 59.103 58.000 -0.118 0.000 1.264 764 F CB -0.292 38.551 39.000 -0.262 0.000 1.001 764 F HN 0.381 nan 8.300 nan 0.000 0.479 765 A N -1.975 120.839 122.820 -0.009 0.000 2.608 765 A HA 0.509 4.644 4.320 -0.307 0.000 0.292 765 A C -2.143 175.228 177.584 -0.355 0.000 1.066 765 A CA -1.051 50.957 52.037 -0.049 0.000 0.676 765 A CB 0.332 19.338 19.000 0.010 0.000 1.277 765 A HN -0.150 nan 8.150 nan 0.000 0.413 766 P HA -0.140 nan 4.420 nan 0.000 0.217 766 P C 0.363 177.578 177.300 -0.142 0.000 1.148 766 P CA 1.955 64.976 63.100 -0.132 0.000 0.828 766 P CB 0.133 31.890 31.700 0.094 0.000 0.783 767 D N -1.605 118.754 120.400 -0.067 0.000 2.463 767 D HA 0.130 4.586 4.640 -0.307 0.000 0.224 767 D C 0.009 176.343 176.300 0.057 0.000 1.174 767 D CA -0.222 53.779 54.000 0.001 0.000 0.829 767 D CB -0.286 40.534 40.800 0.033 0.000 0.993 767 D HN 0.089 nan 8.370 nan 0.000 0.497 768 L N 0.613 121.829 121.223 -0.012 0.000 2.392 768 L HA 0.250 4.406 4.340 -0.307 0.000 0.262 768 L C -1.783 175.159 176.870 0.119 0.000 1.498 768 L CA -0.472 54.416 54.840 0.081 0.000 0.820 768 L CB 1.348 43.436 42.059 0.049 0.000 0.990 768 L HN -0.193 nan 8.230 nan 0.000 0.520 769 V N 2.530 122.495 119.914 0.084 0.000 2.427 769 V HA 0.461 4.397 4.120 -0.307 0.000 0.286 769 V C -0.220 176.087 176.094 0.354 0.000 1.034 769 V CA -0.325 62.031 62.300 0.093 0.000 0.893 769 V CB 1.442 33.215 31.823 -0.084 0.000 0.982 769 V HN 0.293 nan 8.190 nan 0.000 0.452 770 F N 5.069 125.067 119.950 0.079 0.000 2.391 770 F HA 0.438 4.779 4.527 -0.309 0.000 0.359 770 F C 0.619 176.450 175.800 0.051 0.000 1.122 770 F CA -1.192 56.872 58.000 0.107 0.000 1.120 770 F CB 0.898 40.043 39.000 0.241 0.000 1.142 770 F HN 0.689 nan 8.300 nan 0.000 0.483 771 N N 1.486 120.263 118.700 0.129 0.000 2.491 771 N HA 0.190 4.746 4.740 -0.307 0.000 0.279 771 N C 0.815 176.394 175.510 0.115 0.000 1.236 771 N CA -0.575 52.539 53.050 0.107 0.000 0.982 771 N CB 0.412 38.958 38.487 0.097 0.000 1.194 771 N HN 0.315 nan 8.380 nan 0.000 0.582 772 E N -0.623 119.654 120.200 0.129 0.000 2.114 772 E HA -0.253 3.912 4.350 -0.307 0.000 0.199 772 E C 1.358 178.109 176.600 0.252 0.000 1.008 772 E CA 1.455 57.963 56.400 0.180 0.000 0.810 772 E CB -0.500 29.314 29.700 0.189 0.000 0.739 772 E HN 0.688 nan 8.360 nan 0.000 0.456 773 Y N 1.425 121.778 120.300 0.088 0.000 2.089 773 Y HA -0.180 4.185 4.550 -0.308 0.000 0.282 773 Y C 2.485 178.428 175.900 0.071 0.000 1.139 773 Y CA 1.925 60.074 58.100 0.081 0.000 1.123 773 Y CB -0.314 38.163 38.460 0.027 0.000 0.980 773 Y HN -0.102 nan 8.280 nan 0.000 0.493 774 R N -0.495 119.933 120.500 -0.121 0.000 2.105 774 R HA -0.224 3.931 4.340 -0.307 0.000 0.239 774 R C 2.384 178.470 176.300 -0.357 0.000 1.135 774 R CA 2.030 57.852 56.100 -0.463 0.000 0.967 774 R CB -0.377 29.470 30.300 -0.756 0.000 0.861 774 R HN 0.445 nan 8.270 nan 0.000 0.442 775 M N -1.351 118.228 119.600 -0.035 0.000 2.149 775 M HA -0.222 4.073 4.480 -0.307 0.000 0.261 775 M C 2.160 178.589 176.300 0.216 0.000 1.064 775 M CA 1.771 57.162 55.300 0.151 0.000 1.102 775 M CB -0.365 32.230 32.600 -0.009 0.000 1.369 775 M HN 0.272 nan 8.290 nan 0.000 0.408 776 H N 0.598 119.769 119.070 0.168 0.000 2.307 776 H HA -0.046 4.325 4.556 -0.308 0.000 0.303 776 H C 1.924 177.248 175.328 -0.007 0.000 1.073 776 H CA 1.539 57.679 56.048 0.153 0.000 1.338 776 H CB 0.194 29.994 29.762 0.064 0.000 1.389 776 H HN -0.009 nan 8.280 nan 0.000 0.503 777 K N 0.466 120.762 120.400 -0.174 0.000 2.160 777 K HA -0.120 4.015 4.320 -0.307 0.000 0.206 777 K C 2.241 178.836 176.600 -0.010 0.000 1.047 777 K CA 1.286 57.449 56.287 -0.205 0.000 0.930 777 K CB -0.476 31.802 32.500 -0.371 0.000 0.720 777 K HN 0.551 nan 8.250 nan 0.000 0.450 778 S N 0.281 116.002 115.700 0.036 0.000 2.555 778 S HA -0.011 4.274 4.470 -0.307 0.000 0.230 778 S C 0.563 175.393 174.600 0.383 0.000 0.978 778 S CA 0.135 58.486 58.200 0.252 0.000 0.934 778 S CB -0.241 63.151 63.200 0.319 0.000 0.766 778 S HN 0.284 nan 8.310 nan 0.000 0.533 779 R N 0.286 120.876 120.500 0.150 0.000 3.770 779 R HA -0.158 3.998 4.340 -0.307 0.000 0.305 779 R C -0.064 176.355 176.300 0.198 0.000 1.184 779 R CA 1.379 57.540 56.100 0.101 0.000 0.823 779 R CB -2.340 27.972 30.300 0.020 0.000 1.285 779 R HN 0.844 nan 8.270 nan 0.000 0.499 780 M N -4.410 115.233 119.600 0.072 0.000 4.590 780 M HA 0.179 4.475 4.480 -0.307 0.000 0.545 780 M C 0.240 176.558 176.300 0.029 0.000 2.120 780 M CA -0.617 54.620 55.300 -0.106 0.000 0.513 780 M CB 0.246 32.473 32.600 -0.623 0.000 1.450 780 M HN -0.005 nan 8.290 nan 0.000 0.599 781 Y N 2.509 122.816 120.300 0.010 0.000 2.097 781 Y HA -0.238 4.127 4.550 -0.310 0.000 0.282 781 Y C 2.541 178.473 175.900 0.053 0.000 1.152 781 Y CA 3.106 61.243 58.100 0.061 0.000 1.136 781 Y CB -0.023 38.491 38.460 0.090 0.000 0.975 781 Y HN 0.670 nan 8.280 nan 0.000 0.498 782 S N -0.110 115.770 115.700 0.300 0.000 2.359 782 S HA -0.325 3.960 4.470 -0.307 0.000 0.224 782 S C 1.757 176.395 174.600 0.065 0.000 1.035 782 S CA 1.674 59.990 58.200 0.195 0.000 1.018 782 S CB -0.813 62.480 63.200 0.156 0.000 0.876 782 S HN 0.558 nan 8.310 nan 0.000 0.448 783 Q N 0.474 120.281 119.800 0.013 0.000 2.170 783 Q HA 0.048 4.204 4.340 -0.307 0.000 0.203 783 Q C 2.401 178.379 176.000 -0.035 0.000 0.976 783 Q CA 1.496 57.279 55.803 -0.033 0.000 0.858 783 Q CB -0.902 27.768 28.738 -0.114 0.000 0.907 783 Q HN 0.659 nan 8.270 nan 0.000 0.433 784 C N -0.785 118.486 119.300 -0.048 0.000 2.435 784 C HA -0.036 4.239 4.460 -0.307 0.000 0.279 784 C C 2.524 177.465 174.990 -0.082 0.000 1.321 784 C CA 0.277 59.266 59.018 -0.048 0.000 1.752 784 C CB -0.656 27.061 27.740 -0.037 0.000 1.959 784 C HN 0.346 nan 8.230 nan 0.000 0.500 785 V N 0.840 120.697 119.914 -0.096 0.000 2.343 785 V HA -0.205 3.731 4.120 -0.307 0.000 0.247 785 V C 2.569 178.691 176.094 0.046 0.000 1.051 785 V CA 1.789 64.066 62.300 -0.038 0.000 1.036 785 V CB -0.614 31.227 31.823 0.030 0.000 0.654 785 V HN 0.506 nan 8.190 nan 0.000 0.451 786 R N -0.689 119.830 120.500 0.032 0.000 2.096 786 R HA -0.100 4.055 4.340 -0.307 0.000 0.235 786 R C 2.333 178.661 176.300 0.048 0.000 1.127 786 R CA 1.569 57.692 56.100 0.038 0.000 0.968 786 R CB -0.349 29.953 30.300 0.003 0.000 0.861 786 R HN 0.453 nan 8.270 nan 0.000 0.440 787 M N -0.311 119.294 119.600 0.009 0.000 2.117 787 M HA -0.159 4.137 4.480 -0.307 0.000 0.262 787 M C 2.462 178.742 176.300 -0.034 0.000 1.065 787 M CA 1.570 56.862 55.300 -0.012 0.000 1.114 787 M CB -0.291 32.286 32.600 -0.039 0.000 1.361 787 M HN 0.058 nan 8.290 nan 0.000 0.408 788 R N -0.567 119.906 120.500 -0.044 0.000 2.096 788 R HA -0.187 3.969 4.340 -0.307 0.000 0.235 788 R C 2.399 178.653 176.300 -0.076 0.000 1.127 788 R CA 1.433 57.487 56.100 -0.075 0.000 0.968 788 R CB -0.379 29.877 30.300 -0.074 0.000 0.861 788 R HN 0.417 nan 8.270 nan 0.000 0.440 789 H N 0.432 119.455 119.070 -0.079 0.000 2.321 789 H HA -0.157 4.210 4.556 -0.315 0.000 0.300 789 H C 1.994 177.245 175.328 -0.129 0.000 1.087 789 H CA 1.933 57.949 56.048 -0.054 0.000 1.319 789 H CB -0.071 29.711 29.762 0.034 0.000 1.379 789 H HN 0.262 nan 8.280 nan 0.000 0.501 790 L N 0.270 121.526 121.223 0.054 0.000 2.042 790 L HA -0.144 4.012 4.340 -0.307 0.000 0.210 790 L C 2.704 179.423 176.870 -0.251 0.000 1.076 790 L CA 2.123 56.916 54.840 -0.079 0.000 0.749 790 L CB -0.988 41.053 42.059 -0.030 0.000 0.893 790 L HN 0.098 nan 8.230 nan 0.000 0.432 791 S N -1.210 114.404 115.700 -0.142 0.000 2.399 791 S HA -0.205 4.080 4.470 -0.307 0.000 0.231 791 S C 1.891 176.332 174.600 -0.265 0.000 1.022 791 S CA 1.415 59.579 58.200 -0.061 0.000 0.983 791 S CB -0.239 62.923 63.200 -0.062 0.000 0.803 791 S HN 0.729 nan 8.310 nan 0.000 0.480 792 Q N -0.027 119.472 119.800 -0.503 0.000 2.311 792 Q HA 0.004 4.159 4.340 -0.307 0.000 0.203 792 Q C 1.936 177.259 176.000 -1.129 0.000 0.954 792 Q CA 0.732 55.948 55.803 -0.978 0.000 0.885 792 Q CB -0.056 27.819 28.738 -1.438 0.000 0.963 792 Q HN 0.482 nan 8.270 nan 0.000 0.471 793 E N 0.503 120.311 120.200 -0.654 0.000 2.110 793 E HA -0.149 4.017 4.350 -0.307 0.000 0.193 793 E C 1.672 178.034 176.600 -0.396 0.000 0.988 793 E CA 0.949 57.150 56.400 -0.331 0.000 0.804 793 E CB -0.173 29.373 29.700 -0.256 0.000 0.745 793 E HN 0.334 nan 8.360 nan 0.000 0.458 794 F N 0.682 120.343 119.950 -0.483 0.000 2.202 794 F HA -0.109 4.236 4.527 -0.303 0.000 0.301 794 F C 2.412 177.630 175.800 -0.970 0.000 1.082 794 F CA 1.357 58.980 58.000 -0.628 0.000 1.313 794 F CB -0.837 37.674 39.000 -0.816 0.000 1.024 794 F HN 0.090 nan 8.300 nan 0.000 0.495 795 G N -1.248 106.954 108.800 -0.997 0.000 2.408 795 G HA2 -0.154 3.621 3.960 -0.307 0.000 0.213 795 G HA3 -0.154 3.621 3.960 -0.307 0.000 0.213 795 G C 1.424 176.251 174.900 -0.122 0.000 1.177 795 G CA 0.264 45.001 45.100 -0.604 0.000 0.802 795 G HN 0.223 nan 8.290 nan 0.000 0.533 796 W N 1.024 122.246 121.300 -0.130 0.000 2.338 796 W HA 0.082 4.747 4.660 0.009 0.000 0.304 796 W C 2.300 178.796 176.519 -0.037 0.000 1.212 796 W CA 0.449 57.755 57.345 -0.065 0.000 1.264 796 W CB -1.004 28.410 29.460 -0.076 0.000 1.142 796 W HN 0.140 nan 8.180 nan 0.000 0.512 797 L N 0.043 121.371 121.223 0.175 0.000 2.554 797 L HA 0.005 4.161 4.340 -0.307 0.000 0.226 797 L C 0.744 177.686 176.870 0.119 0.000 1.137 797 L CA 0.506 55.421 54.840 0.125 0.000 0.863 797 L CB -0.768 41.345 42.059 0.090 0.000 0.985 797 L HN 0.015 nan 8.230 nan 0.000 0.451 798 Q N 0.964 120.829 119.800 0.108 0.000 2.460 798 Q HA -0.184 3.971 4.340 -0.307 0.000 0.311 798 Q C -0.378 175.735 176.000 0.188 0.000 1.396 798 Q CA 0.212 56.100 55.803 0.142 0.000 0.838 798 Q CB -1.299 27.521 28.738 0.136 0.000 1.140 798 Q HN 0.305 nan 8.270 nan 0.000 0.415 799 I N 1.215 121.925 120.570 0.233 0.000 2.588 799 I HA 0.058 4.044 4.170 -0.307 0.000 0.283 799 I C 1.595 177.955 176.117 0.406 0.000 1.119 799 I CA 0.757 62.260 61.300 0.339 0.000 1.419 799 I CB 0.489 38.807 38.000 0.529 0.000 1.394 799 I HN 0.283 nan 8.210 nan 0.000 0.562 800 T N 3.334 118.069 114.554 0.301 0.000 2.944 800 T HA 0.403 4.569 4.350 -0.307 0.000 0.284 800 T C -1.949 172.873 174.700 0.204 0.000 1.010 800 T CA -1.852 60.415 62.100 0.279 0.000 1.025 800 T CB 1.944 70.926 68.868 0.190 0.000 1.079 800 T HN 0.269 nan 8.240 nan 0.000 0.516 801 P HA -0.108 nan 4.420 nan 0.000 0.215 801 P C 1.477 178.825 177.300 0.080 0.000 1.153 801 P CA 1.126 64.282 63.100 0.092 0.000 0.853 801 P CB 0.042 31.844 31.700 0.171 0.000 0.788 802 Q N -0.162 119.701 119.800 0.106 0.000 2.050 802 Q HA -0.174 3.982 4.340 -0.307 0.000 0.202 802 Q C 2.081 178.148 176.000 0.112 0.000 0.980 802 Q CA 1.623 57.488 55.803 0.104 0.000 0.840 802 Q CB -0.952 27.853 28.738 0.112 0.000 0.898 802 Q HN 0.422 nan 8.270 nan 0.000 0.424 803 E N -0.369 119.908 120.200 0.128 0.000 2.077 803 E HA -0.174 3.992 4.350 -0.307 0.000 0.193 803 E C 1.719 178.405 176.600 0.143 0.000 0.989 803 E CA 0.932 57.420 56.400 0.145 0.000 0.800 803 E CB -0.279 29.523 29.700 0.170 0.000 0.746 803 E HN 0.307 nan 8.360 nan 0.000 0.452 804 F N 1.910 121.804 119.950 -0.094 0.000 2.069 804 F HA -0.214 4.128 4.527 -0.308 0.000 0.298 804 F C 1.938 177.705 175.800 -0.054 0.000 1.113 804 F CA 1.445 59.318 58.000 -0.212 0.000 1.214 804 F CB -0.353 37.999 39.000 -1.080 0.000 0.978 804 F HN -0.100 nan 8.300 nan 0.000 0.474 805 L N -0.635 120.391 121.223 -0.328 0.000 2.042 805 L HA -0.287 3.868 4.340 -0.307 0.000 0.210 805 L C 2.839 179.667 176.870 -0.071 0.000 1.076 805 L CA 1.487 56.148 54.840 -0.298 0.000 0.749 805 L CB -1.051 40.972 42.059 -0.059 0.000 0.893 805 L HN 0.437 nan 8.230 nan 0.000 0.432 806 C N -0.131 119.209 119.300 0.068 0.000 2.457 806 C HA -0.108 4.168 4.460 -0.307 0.000 0.278 806 C C 2.869 177.966 174.990 0.179 0.000 1.309 806 C CA 0.531 59.692 59.018 0.239 0.000 1.735 806 C CB -0.420 27.485 27.740 0.275 0.000 1.992 806 C HN 0.443 nan 8.230 nan 0.000 0.493 807 M N 0.067 119.701 119.600 0.057 0.000 2.200 807 M HA -0.101 4.195 4.480 -0.307 0.000 0.265 807 M C 2.264 178.442 176.300 -0.203 0.000 1.066 807 M CA 1.577 56.856 55.300 -0.036 0.000 1.127 807 M CB -0.479 32.123 32.600 0.004 0.000 1.379 807 M HN 0.347 nan 8.290 nan 0.000 0.420 808 K N 0.758 121.020 120.400 -0.230 0.000 2.097 808 K HA -0.087 4.049 4.320 -0.307 0.000 0.205 808 K C 1.893 178.496 176.600 0.005 0.000 1.050 808 K CA 1.410 57.544 56.287 -0.255 0.000 0.938 808 K CB -0.046 32.206 32.500 -0.413 0.000 0.718 808 K HN 0.243 nan 8.250 nan 0.000 0.442 809 A N 0.866 123.809 122.820 0.205 0.000 1.930 809 A HA -0.104 4.031 4.320 -0.307 0.000 0.217 809 A C 1.960 179.642 177.584 0.163 0.000 1.175 809 A CA 1.079 53.331 52.037 0.358 0.000 0.627 809 A CB -0.509 18.781 19.000 0.482 0.000 0.815 809 A HN 0.368 nan 8.150 nan 0.000 0.443 810 L N -0.455 120.886 121.223 0.197 0.000 2.275 810 L HA 0.028 4.184 4.340 -0.307 0.000 0.215 810 L C 2.028 178.954 176.870 0.094 0.000 1.119 810 L CA 1.149 56.117 54.840 0.214 0.000 0.790 810 L CB -0.418 41.776 42.059 0.224 0.000 0.919 810 L HN 0.394 nan 8.230 nan 0.000 0.443 811 L N -1.610 119.594 121.223 -0.032 0.000 2.217 811 L HA -0.162 3.994 4.340 -0.307 0.000 0.211 811 L C 2.262 179.088 176.870 -0.074 0.000 1.107 811 L CA 0.518 55.302 54.840 -0.093 0.000 0.783 811 L CB -0.353 41.589 42.059 -0.195 0.000 0.919 811 L HN 0.328 nan 8.230 nan 0.000 0.442 812 L N -0.666 120.464 121.223 -0.154 0.000 2.191 812 L HA -0.129 4.027 4.340 -0.307 0.000 0.212 812 L C 0.910 177.544 176.870 -0.394 0.000 1.103 812 L CA 1.733 56.378 54.840 -0.324 0.000 0.769 812 L CB -0.257 41.441 42.059 -0.601 0.000 0.908 812 L HN 0.044 nan 8.230 nan 0.000 0.438 813 F N -1.292 118.712 119.950 0.089 0.000 2.963 813 F HA 0.347 4.690 4.527 -0.308 0.000 0.321 813 F C 1.369 177.282 175.800 0.188 0.000 1.234 813 F CA -0.202 57.900 58.000 0.169 0.000 1.296 813 F CB -0.315 38.541 39.000 -0.240 0.000 0.981 813 F HN -0.106 nan 8.300 nan 0.000 0.507 814 S N 0.689 116.512 115.700 0.206 0.000 2.730 814 S HA 0.404 4.690 4.470 -0.307 0.000 0.244 814 S C -0.036 174.564 174.600 -0.001 0.000 1.022 814 S CA -0.115 58.119 58.200 0.057 0.000 1.014 814 S CB 0.281 63.447 63.200 -0.057 0.000 0.963 814 S HN 0.346 nan 8.310 nan 0.000 0.540 815 I N 2.255 122.865 120.570 0.067 0.000 2.651 815 I HA 0.487 4.473 4.170 -0.307 0.000 0.287 815 I C -1.772 174.311 176.117 -0.056 0.000 1.244 815 I CA -0.861 60.422 61.300 -0.028 0.000 1.061 815 I CB 1.188 39.169 38.000 -0.031 0.000 1.286 815 I HN 0.185 nan 8.210 nan 0.000 0.434 816 I N 5.264 125.729 120.570 -0.176 0.000 3.191 816 I HA 0.736 4.722 4.170 -0.307 0.000 0.313 816 I C -2.862 173.070 176.117 -0.309 0.000 1.193 816 I CA -2.350 58.789 61.300 -0.269 0.000 0.968 816 I CB 2.270 40.033 38.000 -0.395 0.000 1.262 816 I HN 0.198 nan 8.210 nan 0.000 0.456 817 P HA 0.024 nan 4.420 nan 0.000 0.271 817 P C 1.106 178.303 177.300 -0.172 0.000 1.218 817 P CA -0.202 62.741 63.100 -0.262 0.000 0.780 817 P CB 1.616 33.196 31.700 -0.199 0.000 0.901 818 V N 0.780 120.610 119.914 -0.140 0.000 2.380 818 V HA -0.287 3.648 4.120 -0.307 0.000 0.251 818 V C 1.577 177.623 176.094 -0.080 0.000 1.063 818 V CA 2.499 64.741 62.300 -0.096 0.000 1.055 818 V CB -2.016 29.761 31.823 -0.077 0.000 0.657 818 V HN 0.551 nan 8.190 nan 0.000 0.455 819 D N 0.230 120.582 120.400 -0.081 0.000 2.363 819 D HA 0.386 4.842 4.640 -0.307 0.000 0.226 819 D C 1.076 177.334 176.300 -0.071 0.000 1.020 819 D CA 0.866 54.827 54.000 -0.065 0.000 0.892 819 D CB -0.046 40.720 40.800 -0.057 0.000 0.900 819 D HN 1.174 nan 8.370 nan 0.000 0.531 820 G N -0.896 107.848 108.800 -0.093 0.000 2.655 820 G HA2 -0.111 3.664 3.960 -0.307 0.000 0.680 820 G HA3 -0.111 3.664 3.960 -0.307 0.000 0.680 820 G C -0.717 174.116 174.900 -0.112 0.000 1.302 820 G CA -0.489 44.548 45.100 -0.104 0.000 0.872 820 G HN 0.244 nan 8.290 nan 0.000 0.540 821 L N -0.280 120.868 121.223 -0.125 0.000 2.440 821 L HA 0.544 4.699 4.340 -0.307 0.000 0.262 821 L C 1.999 178.823 176.870 -0.077 0.000 1.072 821 L CA -0.545 54.232 54.840 -0.105 0.000 0.798 821 L CB 0.859 42.837 42.059 -0.136 0.000 1.307 821 L HN 0.773 nan 8.230 nan 0.000 0.475 822 K N 0.680 121.027 120.400 -0.089 0.000 2.034 822 K HA -0.176 3.960 4.320 -0.307 0.000 0.214 822 K C 0.708 177.260 176.600 -0.080 0.000 1.051 822 K CA 1.646 57.846 56.287 -0.145 0.000 0.931 822 K CB -0.013 32.282 32.500 -0.342 0.000 0.715 822 K HN 0.481 nan 8.250 nan 0.000 0.446 823 N N 0.140 118.838 118.700 -0.003 0.000 2.716 823 N HA 0.031 4.586 4.740 -0.307 0.000 0.253 823 N C -0.238 175.281 175.510 0.015 0.000 1.170 823 N CA -0.056 52.997 53.050 0.004 0.000 0.807 823 N CB 1.213 39.783 38.487 0.139 0.000 1.183 823 N HN 0.078 nan 8.380 nan 0.000 0.524 824 Q N 2.079 121.865 119.800 -0.023 0.000 2.234 824 Q HA -0.077 4.078 4.340 -0.307 0.000 0.206 824 Q C 1.629 177.658 176.000 0.049 0.000 0.980 824 Q CA 1.664 57.484 55.803 0.027 0.000 0.869 824 Q CB 0.173 28.905 28.738 -0.010 0.000 0.912 824 Q HN 0.519 nan 8.270 nan 0.000 0.436 825 K N -1.015 119.324 120.400 -0.101 0.000 2.057 825 K HA -0.144 3.992 4.320 -0.307 0.000 0.207 825 K C 1.457 178.019 176.600 -0.063 0.000 1.049 825 K CA 1.362 57.559 56.287 -0.149 0.000 0.931 825 K CB -0.144 32.162 32.500 -0.324 0.000 0.714 825 K HN 0.224 nan 8.250 nan 0.000 0.440 826 F N -0.085 119.904 119.950 0.065 0.000 2.234 826 F HA -0.092 4.250 4.527 -0.308 0.000 0.299 826 F C 2.066 177.891 175.800 0.042 0.000 1.087 826 F CA 0.632 58.656 58.000 0.040 0.000 1.340 826 F CB -0.743 38.283 39.000 0.043 0.000 1.031 826 F HN 0.048 nan 8.300 nan 0.000 0.500 827 F N 1.177 121.207 119.950 0.133 0.000 2.128 827 F HA -0.152 4.190 4.527 -0.308 0.000 0.295 827 F C 2.159 177.957 175.800 -0.003 0.000 1.100 827 F CA 1.539 59.573 58.000 0.056 0.000 1.260 827 F CB -0.376 38.672 39.000 0.081 0.000 1.009 827 F HN -0.167 nan 8.300 nan 0.000 0.476 828 D N 0.406 120.878 120.400 0.121 0.000 2.104 828 D HA -0.251 4.204 4.640 -0.307 0.000 0.194 828 D C 2.106 178.345 176.300 -0.102 0.000 0.994 828 D CA 1.703 55.703 54.000 -0.000 0.000 0.830 828 D CB -0.647 40.192 40.800 0.064 0.000 0.959 828 D HN 0.538 nan 8.370 nan 0.000 0.452 829 E N 0.212 120.384 120.200 -0.047 0.000 2.085 829 E HA -0.188 3.977 4.350 -0.307 0.000 0.194 829 E C 2.189 178.721 176.600 -0.112 0.000 0.994 829 E CA 0.568 56.940 56.400 -0.046 0.000 0.801 829 E CB -0.076 29.637 29.700 0.022 0.000 0.743 829 E HN 0.054 nan 8.360 nan 0.000 0.453 830 L N 1.574 122.688 121.223 -0.182 0.000 2.017 830 L HA -0.144 4.012 4.340 -0.307 0.000 0.208 830 L C 2.615 179.220 176.870 -0.441 0.000 1.073 830 L CA 1.955 56.617 54.840 -0.296 0.000 0.745 830 L CB -0.609 41.200 42.059 -0.416 0.000 0.894 830 L HN 0.062 nan 8.230 nan 0.000 0.432 831 R N -0.822 119.284 120.500 -0.657 0.000 2.081 831 R HA -0.221 3.935 4.340 -0.307 0.000 0.235 831 R C 2.371 178.563 176.300 -0.181 0.000 1.131 831 R CA 2.069 57.835 56.100 -0.557 0.000 0.960 831 R CB -0.401 29.525 30.300 -0.622 0.000 0.856 831 R HN 0.487 nan 8.270 nan 0.000 0.436 832 M N 0.671 120.187 119.600 -0.140 0.000 2.117 832 M HA -0.180 4.116 4.480 -0.307 0.000 0.262 832 M C 1.309 177.584 176.300 -0.042 0.000 1.065 832 M CA 1.774 57.045 55.300 -0.047 0.000 1.114 832 M CB -0.181 32.390 32.600 -0.047 0.000 1.361 832 M HN 0.172 nan 8.290 nan 0.000 0.408 833 N N -0.187 118.465 118.700 -0.080 0.000 2.149 833 N HA -0.178 4.378 4.740 -0.307 0.000 0.188 833 N C 1.446 176.825 175.510 -0.218 0.000 1.019 833 N CA 1.546 54.507 53.050 -0.148 0.000 0.857 833 N CB -0.587 37.796 38.487 -0.174 0.000 0.997 833 N HN 0.498 nan 8.380 nan 0.000 0.426 834 Y N 1.124 121.302 120.300 -0.202 0.000 2.293 834 Y HA 0.077 4.442 4.550 -0.308 0.000 0.291 834 Y C 2.257 178.126 175.900 -0.051 0.000 1.137 834 Y CA 0.502 58.521 58.100 -0.135 0.000 1.202 834 Y CB -0.211 38.251 38.460 0.003 0.000 0.990 834 Y HN 0.033 nan 8.280 nan 0.000 0.537 835 I N -0.354 120.301 120.570 0.142 0.000 2.439 835 I HA -0.277 3.709 4.170 -0.307 0.000 0.251 835 I C 2.037 178.212 176.117 0.096 0.000 1.139 835 I CA 1.261 62.675 61.300 0.191 0.000 1.438 835 I CB -0.268 37.885 38.000 0.256 0.000 1.085 835 I HN 0.164 nan 8.210 nan 0.000 0.427 836 K N 0.468 120.855 120.400 -0.023 0.000 2.057 836 K HA -0.152 3.984 4.320 -0.307 0.000 0.206 836 K C 1.993 178.514 176.600 -0.131 0.000 1.050 836 K CA 0.998 57.234 56.287 -0.085 0.000 0.935 836 K CB -0.065 32.356 32.500 -0.131 0.000 0.715 836 K HN 0.191 nan 8.250 nan 0.000 0.439 837 E N 0.997 121.039 120.200 -0.263 0.000 2.110 837 E HA -0.172 3.994 4.350 -0.307 0.000 0.193 837 E C 1.966 178.515 176.600 -0.084 0.000 0.988 837 E CA 0.736 56.921 56.400 -0.358 0.000 0.804 837 E CB -0.171 28.948 29.700 -0.969 0.000 0.745 837 E HN 0.126 nan 8.360 nan 0.000 0.458 838 L N 1.645 122.882 121.223 0.023 0.000 2.191 838 L HA -0.140 4.016 4.340 -0.307 0.000 0.212 838 L C 1.568 178.522 176.870 0.141 0.000 1.103 838 L CA 1.676 56.591 54.840 0.126 0.000 0.769 838 L CB -0.289 41.875 42.059 0.175 0.000 0.908 838 L HN -0.031 nan 8.230 nan 0.000 0.438 839 D N -0.798 119.661 120.400 0.098 0.000 2.091 839 D HA -0.131 4.324 4.640 -0.307 0.000 0.199 839 D C 2.164 178.482 176.300 0.030 0.000 0.980 839 D CA 0.963 54.997 54.000 0.057 0.000 0.831 839 D CB 0.040 40.818 40.800 -0.037 0.000 0.987 839 D HN 0.359 nan 8.370 nan 0.000 0.460 840 R N 0.517 121.015 120.500 -0.002 0.000 2.127 840 R HA -0.076 4.080 4.340 -0.307 0.000 0.238 840 R C 2.514 178.836 176.300 0.036 0.000 1.134 840 R CA 0.609 56.708 56.100 -0.001 0.000 0.975 840 R CB -0.225 30.056 30.300 -0.031 0.000 0.865 840 R HN 0.279 nan 8.270 nan 0.000 0.447 841 I N 0.487 121.093 120.570 0.061 0.000 2.202 841 I HA -0.256 3.729 4.170 -0.307 0.000 0.242 841 I C 2.252 178.423 176.117 0.091 0.000 1.091 841 I CA 1.306 62.660 61.300 0.091 0.000 1.368 841 I CB -0.155 37.919 38.000 0.122 0.000 1.058 841 I HN 0.093 nan 8.210 nan 0.000 0.410 842 I N 0.604 121.234 120.570 0.099 0.000 2.252 842 I HA -0.249 3.736 4.170 -0.307 0.000 0.245 842 I C 2.766 178.930 176.117 0.077 0.000 1.102 842 I CA 1.224 62.587 61.300 0.105 0.000 1.385 842 I CB -0.443 37.642 38.000 0.142 0.000 1.064 842 I HN 0.162 nan 8.210 nan 0.000 0.414 843 A N -0.121 122.733 122.820 0.057 0.000 1.845 843 A HA -0.219 3.917 4.320 -0.307 0.000 0.215 843 A C 1.614 179.221 177.584 0.038 0.000 1.195 843 A CA 0.834 52.893 52.037 0.037 0.000 0.616 843 A CB -0.997 18.013 19.000 0.016 0.000 0.832 843 A HN 0.549 nan 8.150 nan 0.000 0.443 844 C N 1.039 120.364 119.300 0.040 0.000 2.538 844 C HA 0.301 4.577 4.460 -0.307 0.000 0.408 844 C C 0.442 175.462 174.990 0.049 0.000 1.421 844 C CA 0.083 59.125 59.018 0.041 0.000 1.642 844 C CB -1.224 26.543 27.740 0.045 0.000 2.553 844 C HN 0.590 nan 8.230 nan 0.000 0.604 845 K N 3.175 123.600 120.400 0.043 0.000 3.372 845 K HA -0.195 3.941 4.320 -0.307 0.000 0.272 845 K C -0.163 176.466 176.600 0.049 0.000 1.037 845 K CA 1.106 57.420 56.287 0.045 0.000 0.777 845 K CB -1.248 31.284 32.500 0.052 0.000 1.347 845 K HN 0.954 nan 8.250 nan 0.000 0.460 846 R N 0.591 121.117 120.500 0.043 0.000 3.172 846 R HA 0.079 4.234 4.340 -0.307 0.000 0.259 846 R C -0.744 175.577 176.300 0.035 0.000 1.618 846 R CA -0.426 55.701 56.100 0.045 0.000 1.047 846 R CB 0.657 30.989 30.300 0.054 0.000 1.438 846 R HN 0.136 nan 8.270 nan 0.000 0.427 847 K N 3.150 123.569 120.400 0.031 0.000 2.502 847 K HA 0.144 4.280 4.320 -0.307 0.000 0.244 847 K C -0.999 175.615 176.600 0.023 0.000 1.249 847 K CA -0.105 56.197 56.287 0.025 0.000 1.193 847 K CB -0.023 32.490 32.500 0.022 0.000 1.674 847 K HN 0.463 nan 8.250 nan 0.000 0.302 848 N N 1.221 119.936 118.700 0.025 0.000 2.718 848 N HA 0.108 4.664 4.740 -0.307 0.000 0.260 848 N C -2.464 173.060 175.510 0.023 0.000 1.089 848 N CA -1.183 51.881 53.050 0.023 0.000 1.021 848 N CB 1.645 40.149 38.487 0.027 0.000 1.618 848 N HN 0.002 nan 8.380 nan 0.000 0.554 849 P HA 0.035 nan 4.420 nan 0.000 0.233 849 P C 0.422 177.730 177.300 0.014 0.000 1.167 849 P CA 0.800 63.906 63.100 0.011 0.000 0.770 849 P CB 0.511 32.213 31.700 0.004 0.000 0.837 850 T N -0.082 114.483 114.554 0.019 0.000 2.953 850 T HA -0.045 4.121 4.350 -0.307 0.000 0.247 850 T C 2.043 176.764 174.700 0.036 0.000 1.029 850 T CA 1.517 63.629 62.100 0.020 0.000 1.144 850 T CB -0.599 68.278 68.868 0.015 0.000 0.870 850 T HN 0.247 nan 8.240 nan 0.000 0.446 851 S N 0.595 116.321 115.700 0.042 0.000 2.481 851 S HA -0.060 4.225 4.470 -0.307 0.000 0.231 851 S C 2.225 176.871 174.600 0.077 0.000 0.996 851 S CA 0.316 58.551 58.200 0.059 0.000 0.942 851 S CB -1.133 62.099 63.200 0.055 0.000 0.768 851 S HN 0.519 nan 8.310 nan 0.000 0.520 852 C N 1.488 120.828 119.300 0.067 0.000 2.496 852 C HA 0.045 4.321 4.460 -0.307 0.000 0.281 852 C C 3.134 178.193 174.990 0.115 0.000 1.250 852 C CA 1.237 60.303 59.018 0.079 0.000 1.717 852 C CB -1.354 26.413 27.740 0.045 0.000 2.082 852 C HN 0.631 nan 8.230 nan 0.000 0.472 853 S N -0.199 115.554 115.700 0.089 0.000 2.382 853 S HA -0.171 4.115 4.470 -0.307 0.000 0.228 853 S C 2.008 176.729 174.600 0.202 0.000 1.027 853 S CA 1.372 59.648 58.200 0.126 0.000 0.991 853 S CB -0.500 62.736 63.200 0.059 0.000 0.823 853 S HN 0.644 nan 8.310 nan 0.000 0.469 854 R N 0.946 121.530 120.500 0.141 0.000 2.091 854 R HA -0.119 4.037 4.340 -0.307 0.000 0.238 854 R C 2.387 178.812 176.300 0.208 0.000 1.136 854 R CA 1.500 57.693 56.100 0.156 0.000 0.959 854 R CB -0.166 30.193 30.300 0.097 0.000 0.856 854 R HN 0.092 nan 8.270 nan 0.000 0.437 855 R N 0.062 120.668 120.500 0.176 0.000 2.081 855 R HA -0.128 4.027 4.340 -0.307 0.000 0.235 855 R C 1.980 178.382 176.300 0.170 0.000 1.131 855 R CA 1.729 57.924 56.100 0.157 0.000 0.960 855 R CB -1.044 29.340 30.300 0.141 0.000 0.856 855 R HN 0.309 nan 8.270 nan 0.000 0.436 856 F N -0.260 119.734 119.950 0.074 0.000 2.126 856 F HA -0.217 4.127 4.527 -0.305 0.000 0.299 856 F C 1.901 177.741 175.800 0.067 0.000 1.096 856 F CA 1.697 59.719 58.000 0.038 0.000 1.255 856 F CB -0.583 38.434 39.000 0.029 0.000 0.997 856 F HN 0.158 nan 8.300 nan 0.000 0.479 857 Y N 1.152 121.533 120.300 0.136 0.000 2.181 857 Y HA -0.249 4.114 4.550 -0.312 0.000 0.288 857 Y C 2.469 178.349 175.900 -0.034 0.000 1.146 857 Y CA 2.142 60.292 58.100 0.083 0.000 1.164 857 Y CB -0.748 37.776 38.460 0.107 0.000 0.982 857 Y HN 0.199 nan 8.280 nan 0.000 0.515 858 Q N -0.221 119.584 119.800 0.008 0.000 2.020 858 Q HA -0.194 3.961 4.340 -0.307 0.000 0.202 858 Q C 2.326 178.239 176.000 -0.144 0.000 0.982 858 Q CA 2.138 57.896 55.803 -0.076 0.000 0.838 858 Q CB -0.325 28.436 28.738 0.039 0.000 0.899 858 Q HN 0.491 nan 8.270 nan 0.000 0.423 859 L N 0.401 121.540 121.223 -0.140 0.000 1.994 859 L HA -0.173 3.983 4.340 -0.307 0.000 0.208 859 L C 2.818 179.519 176.870 -0.283 0.000 1.071 859 L CA 1.705 56.446 54.840 -0.164 0.000 0.745 859 L CB -1.482 40.484 42.059 -0.155 0.000 0.892 859 L HN 0.420 nan 8.230 nan 0.000 0.431 860 T N -2.595 111.644 114.554 -0.526 0.000 2.737 860 T HA -0.208 3.958 4.350 -0.307 0.000 0.269 860 T C 1.931 176.544 174.700 -0.144 0.000 1.040 860 T CA 0.977 62.701 62.100 -0.627 0.000 1.142 860 T CB -0.232 68.076 68.868 -0.933 0.000 0.861 860 T HN 0.117 nan 8.240 nan 0.000 0.456 861 K N 0.566 120.840 120.400 -0.210 0.000 2.057 861 K HA 0.131 4.267 4.320 -0.307 0.000 0.206 861 K C 2.252 178.801 176.600 -0.085 0.000 1.050 861 K CA 0.709 56.856 56.287 -0.233 0.000 0.935 861 K CB -0.759 31.442 32.500 -0.498 0.000 0.715 861 K HN 0.329 nan 8.250 nan 0.000 0.439 862 L N 1.399 122.569 121.223 -0.088 0.000 2.017 862 L HA -0.117 4.038 4.340 -0.307 0.000 0.208 862 L C 2.187 179.067 176.870 0.017 0.000 1.073 862 L CA 1.375 56.200 54.840 -0.026 0.000 0.745 862 L CB -0.554 41.496 42.059 -0.015 0.000 0.894 862 L HN 0.068 nan 8.230 nan 0.000 0.432 863 L N -0.667 120.553 121.223 -0.006 0.000 2.079 863 L HA -0.259 3.896 4.340 -0.307 0.000 0.210 863 L C 2.181 179.078 176.870 0.047 0.000 1.081 863 L CA 1.342 56.170 54.840 -0.019 0.000 0.752 863 L CB -0.772 41.306 42.059 0.031 0.000 0.896 863 L HN 0.341 nan 8.230 nan 0.000 0.433 864 D N -0.700 119.786 120.400 0.144 0.000 2.144 864 D HA -0.139 4.316 4.640 -0.307 0.000 0.200 864 D C 2.377 178.798 176.300 0.202 0.000 0.978 864 D CA 1.644 55.785 54.000 0.235 0.000 0.833 864 D CB -0.068 40.977 40.800 0.408 0.000 0.961 864 D HN 0.359 nan 8.370 nan 0.000 0.470 865 S N 0.281 116.052 115.700 0.118 0.000 2.442 865 S HA -0.111 4.175 4.470 -0.307 0.000 0.236 865 S C 2.158 176.803 174.600 0.074 0.000 1.007 865 S CA 0.743 58.994 58.200 0.086 0.000 0.965 865 S CB -0.520 62.706 63.200 0.042 0.000 0.773 865 S HN 0.072 nan 8.310 nan 0.000 0.504 866 V N 1.594 121.545 119.914 0.061 0.000 2.427 866 V HA -0.131 3.804 4.120 -0.307 0.000 0.248 866 V C 2.992 179.087 176.094 0.001 0.000 1.051 866 V CA 1.623 63.950 62.300 0.045 0.000 1.048 866 V CB -0.863 30.977 31.823 0.030 0.000 0.666 866 V HN 0.423 nan 8.190 nan 0.000 0.456 867 Q N -0.246 119.544 119.800 -0.016 0.000 2.030 867 Q HA -0.162 3.994 4.340 -0.307 0.000 0.204 867 Q C 0.447 176.470 176.000 0.037 0.000 0.986 867 Q CA 2.174 57.949 55.803 -0.046 0.000 0.843 867 Q CB -2.161 26.449 28.738 -0.213 0.000 0.904 867 Q HN 0.487 nan 8.270 nan 0.000 0.420 868 P HA -0.124 nan 4.420 nan 0.000 0.216 868 P C 1.406 178.724 177.300 0.030 0.000 1.150 868 P CA 1.120 64.276 63.100 0.093 0.000 0.843 868 P CB -0.161 31.595 31.700 0.093 0.000 0.787 869 I N -0.803 119.772 120.570 0.009 0.000 2.202 869 I HA -0.223 3.763 4.170 -0.307 0.000 0.242 869 I C 2.319 178.386 176.117 -0.083 0.000 1.091 869 I CA 1.493 62.781 61.300 -0.020 0.000 1.368 869 I CB -0.945 37.051 38.000 -0.007 0.000 1.058 869 I HN -0.093 nan 8.210 nan 0.000 0.410 870 A N 0.554 123.288 122.820 -0.144 0.000 1.972 870 A HA -0.190 3.945 4.320 -0.307 0.000 0.219 870 A C 2.433 179.731 177.584 -0.477 0.000 1.169 870 A CA 1.217 53.034 52.037 -0.367 0.000 0.635 870 A CB -0.499 18.275 19.000 -0.376 0.000 0.810 870 A HN 0.234 nan 8.150 nan 0.000 0.446 871 R N 0.183 120.600 120.500 -0.138 0.000 2.081 871 R HA -0.117 4.038 4.340 -0.307 0.000 0.235 871 R C 1.855 178.189 176.300 0.057 0.000 1.131 871 R CA 1.811 57.939 56.100 0.046 0.000 0.960 871 R CB -0.424 29.926 30.300 0.083 0.000 0.856 871 R HN 0.753 nan 8.270 nan 0.000 0.436 872 E N 0.230 120.446 120.200 0.027 0.000 2.150 872 E HA -0.128 4.038 4.350 -0.307 0.000 0.193 872 E C 2.124 178.793 176.600 0.115 0.000 0.985 872 E CA 0.780 57.227 56.400 0.079 0.000 0.814 872 E CB -0.057 29.675 29.700 0.053 0.000 0.752 872 E HN 0.304 nan 8.360 nan 0.000 0.466 873 L N 0.074 121.303 121.223 0.010 0.000 2.156 873 L HA -0.137 4.019 4.340 -0.307 0.000 0.208 873 L C 2.248 179.224 176.870 0.176 0.000 1.095 873 L CA 1.100 55.968 54.840 0.047 0.000 0.770 873 L CB -0.502 41.499 42.059 -0.096 0.000 0.914 873 L HN 0.219 nan 8.230 nan 0.000 0.439 874 H N -1.040 118.098 119.070 0.114 0.000 2.293 874 H HA -0.227 4.145 4.556 -0.306 0.000 0.300 874 H C 2.358 177.813 175.328 0.211 0.000 1.082 874 H CA 1.319 57.444 56.048 0.128 0.000 1.308 874 H CB 0.215 29.998 29.762 0.035 0.000 1.375 874 H HN 0.166 nan 8.280 nan 0.000 0.495 875 Q N 0.476 120.464 119.800 0.313 0.000 2.124 875 Q HA -0.159 3.997 4.340 -0.307 0.000 0.202 875 Q C 1.987 178.192 176.000 0.341 0.000 0.977 875 Q CA 1.471 57.435 55.803 0.269 0.000 0.850 875 Q CB -0.388 28.462 28.738 0.187 0.000 0.901 875 Q HN 0.458 nan 8.270 nan 0.000 0.429 876 F N -0.267 119.805 119.950 0.204 0.000 2.113 876 F HA -0.150 4.194 4.527 -0.304 0.000 0.297 876 F C 2.331 178.276 175.800 0.243 0.000 1.103 876 F CA 1.936 60.054 58.000 0.197 0.000 1.248 876 F CB -0.724 38.369 39.000 0.156 0.000 0.999 876 F HN 0.125 nan 8.300 nan 0.000 0.475 877 T N -0.315 114.536 114.554 0.496 0.000 2.821 877 T HA -0.220 3.946 4.350 -0.307 0.000 0.267 877 T C 1.839 176.712 174.700 0.288 0.000 1.046 877 T CA 1.513 63.892 62.100 0.466 0.000 1.139 877 T CB -0.711 68.484 68.868 0.545 0.000 0.871 877 T HN 0.335 nan 8.240 nan 0.000 0.454 878 F N 2.303 122.337 119.950 0.139 0.000 2.046 878 F HA -0.098 4.245 4.527 -0.308 0.000 0.297 878 F C 2.058 177.824 175.800 -0.057 0.000 1.123 878 F CA 2.009 60.028 58.000 0.033 0.000 1.199 878 F CB -0.537 38.497 39.000 0.055 0.000 0.972 878 F HN 0.144 nan 8.300 nan 0.000 0.474 879 D N 0.551 120.941 120.400 -0.017 0.000 2.123 879 D HA -0.199 4.257 4.640 -0.307 0.000 0.196 879 D C 2.278 178.424 176.300 -0.256 0.000 0.992 879 D CA 1.491 55.387 54.000 -0.174 0.000 0.833 879 D CB -0.798 39.960 40.800 -0.069 0.000 0.954 879 D HN 0.325 nan 8.370 nan 0.000 0.455 880 L N 0.714 121.813 121.223 -0.206 0.000 2.042 880 L HA -0.139 4.017 4.340 -0.307 0.000 0.210 880 L C 2.162 178.900 176.870 -0.221 0.000 1.076 880 L CA 1.277 56.058 54.840 -0.098 0.000 0.749 880 L CB -0.749 41.384 42.059 0.123 0.000 0.893 880 L HN 0.007 nan 8.230 nan 0.000 0.432 881 L N -0.685 120.220 121.223 -0.529 0.000 2.017 881 L HA -0.204 3.952 4.340 -0.307 0.000 0.208 881 L C 2.392 178.907 176.870 -0.592 0.000 1.073 881 L CA 1.716 55.993 54.840 -0.939 0.000 0.745 881 L CB -0.652 40.814 42.059 -0.989 0.000 0.894 881 L HN 0.238 nan 8.230 nan 0.000 0.432 882 I N 0.568 120.811 120.570 -0.545 0.000 2.151 882 I HA -0.279 3.707 4.170 -0.307 0.000 0.243 882 I C 1.690 177.653 176.117 -0.257 0.000 1.080 882 I CA 1.783 62.835 61.300 -0.414 0.000 1.339 882 I CB -1.448 36.290 38.000 -0.437 0.000 1.039 882 I HN 0.516 nan 8.210 nan 0.000 0.409 883 K N 0.896 121.170 120.400 -0.210 0.000 3.095 883 K HA 0.259 4.395 4.320 -0.307 0.000 0.220 883 K C 1.104 177.659 176.600 -0.075 0.000 1.216 883 K CA 0.086 56.308 56.287 -0.108 0.000 1.167 883 K CB 0.117 32.574 32.500 -0.072 0.000 1.199 883 K HN 0.153 nan 8.250 nan 0.000 0.458 884 S N -0.019 115.582 115.700 -0.165 0.000 2.395 884 S HA -0.119 4.167 4.470 -0.307 0.000 0.225 884 S C 1.544 176.103 174.600 -0.067 0.000 1.027 884 S CA 0.401 58.533 58.200 -0.113 0.000 0.965 884 S CB -0.515 62.542 63.200 -0.238 0.000 0.812 884 S HN 0.480 nan 8.310 nan 0.000 0.482 885 H N 1.103 120.180 119.070 0.012 0.000 2.389 885 H HA 0.173 4.545 4.556 -0.307 0.000 0.299 885 H C 2.099 177.444 175.328 0.029 0.000 1.081 885 H CA 1.485 57.544 56.048 0.019 0.000 1.345 885 H CB -0.268 29.493 29.762 -0.001 0.000 1.393 885 H HN 0.370 nan 8.280 nan 0.000 0.520 886 M N 0.460 120.142 119.600 0.137 0.000 2.123 886 M HA -0.080 4.215 4.480 -0.307 0.000 0.263 886 M C 2.276 178.634 176.300 0.098 0.000 1.069 886 M CA 0.921 56.276 55.300 0.092 0.000 1.133 886 M CB -0.895 31.738 32.600 0.055 0.000 1.356 886 M HN 0.159 nan 8.290 nan 0.000 0.415 887 V N -2.390 117.595 119.914 0.119 0.000 3.630 887 V HA 0.134 4.070 4.120 -0.307 0.000 0.273 887 V C 0.657 176.863 176.094 0.186 0.000 1.248 887 V CA 0.044 62.456 62.300 0.187 0.000 1.170 887 V CB -1.137 30.875 31.823 0.316 0.000 0.899 887 V HN 0.493 nan 8.190 nan 0.000 0.457 888 S N -0.342 115.438 115.700 0.133 0.000 3.524 888 S HA -0.121 4.164 4.470 -0.307 0.000 0.377 888 S C -0.005 174.637 174.600 0.071 0.000 0.949 888 S CA 0.775 59.039 58.200 0.106 0.000 1.264 888 S CB -1.302 61.953 63.200 0.092 0.000 0.918 888 S HN 0.766 nan 8.310 nan 0.000 0.517 889 V N 2.421 122.379 119.914 0.073 0.000 2.409 889 V HA 0.327 4.263 4.120 -0.307 0.000 0.291 889 V C 0.202 176.345 176.094 0.081 0.000 1.020 889 V CA -0.968 61.343 62.300 0.020 0.000 0.848 889 V CB 1.874 33.713 31.823 0.028 0.000 0.990 889 V HN 0.418 nan 8.190 nan 0.000 0.430 890 D N 4.216 124.614 120.400 -0.004 0.000 2.264 890 D HA 0.371 4.827 4.640 -0.307 0.000 0.250 890 D C -0.891 175.379 176.300 -0.049 0.000 1.113 890 D CA 0.176 54.192 54.000 0.027 0.000 0.871 890 D CB 1.752 42.547 40.800 -0.008 0.000 1.167 890 D HN 0.271 nan 8.370 nan 0.000 0.447 891 F N 2.120 122.029 119.950 -0.068 0.000 2.403 891 F HA 0.278 4.620 4.527 -0.308 0.000 0.355 891 F C -1.820 173.948 175.800 -0.054 0.000 1.119 891 F CA -1.949 56.013 58.000 -0.065 0.000 1.007 891 F CB 1.480 40.435 39.000 -0.076 0.000 1.194 891 F HN 0.022 nan 8.300 nan 0.000 0.443 892 P HA -0.046 nan 4.420 nan 0.000 0.270 892 P C 1.020 178.341 177.300 0.035 0.000 1.221 892 P CA 0.093 63.199 63.100 0.011 0.000 0.788 892 P CB 0.745 32.420 31.700 -0.041 0.000 0.904 893 E N 0.843 121.050 120.200 0.012 0.000 2.026 893 E HA -0.268 3.897 4.350 -0.307 0.000 0.206 893 E C 1.590 178.187 176.600 -0.005 0.000 1.028 893 E CA 1.770 58.175 56.400 0.007 0.000 0.845 893 E CB -0.325 29.373 29.700 -0.003 0.000 0.772 893 E HN 0.338 nan 8.360 nan 0.000 0.462 894 M N -0.358 119.222 119.600 -0.032 0.000 2.213 894 M HA -0.173 4.123 4.480 -0.307 0.000 0.263 894 M C 2.347 178.596 176.300 -0.086 0.000 1.062 894 M CA 1.116 56.378 55.300 -0.063 0.000 1.105 894 M CB -0.056 32.490 32.600 -0.090 0.000 1.385 894 M HN 0.300 nan 8.290 nan 0.000 0.417 895 M N -0.455 119.105 119.600 -0.066 0.000 2.099 895 M HA -0.091 4.204 4.480 -0.307 0.000 0.262 895 M C 2.492 178.848 176.300 0.093 0.000 1.067 895 M CA 1.764 57.039 55.300 -0.041 0.000 1.124 895 M CB -1.265 31.339 32.600 0.007 0.000 1.353 895 M HN 0.325 nan 8.290 nan 0.000 0.410 896 A N -0.507 122.386 122.820 0.123 0.000 1.972 896 A HA -0.188 3.948 4.320 -0.307 0.000 0.219 896 A C 2.142 179.733 177.584 0.011 0.000 1.169 896 A CA 1.800 53.874 52.037 0.062 0.000 0.635 896 A CB -0.658 18.365 19.000 0.039 0.000 0.810 896 A HN 0.591 nan 8.150 nan 0.000 0.446 897 E N -0.477 119.730 120.200 0.011 0.000 2.060 897 E HA -0.041 4.125 4.350 -0.307 0.000 0.189 897 E C 1.887 178.504 176.600 0.028 0.000 0.974 897 E CA 0.623 57.029 56.400 0.009 0.000 0.808 897 E CB -0.111 29.588 29.700 -0.003 0.000 0.768 897 E HN 0.652 nan 8.360 nan 0.000 0.453 898 I N 1.032 121.609 120.570 0.012 0.000 2.286 898 I HA -0.263 3.723 4.170 -0.307 0.000 0.248 898 I C 2.191 178.409 176.117 0.167 0.000 1.115 898 I CA 0.971 62.299 61.300 0.047 0.000 1.392 898 I CB -0.059 37.893 38.000 -0.080 0.000 1.065 898 I HN 0.182 nan 8.210 nan 0.000 0.418 899 I N 0.075 120.754 120.570 0.181 0.000 2.761 899 I HA -0.174 3.811 4.170 -0.307 0.000 0.261 899 I C 2.267 178.515 176.117 0.217 0.000 1.198 899 I CA 1.140 62.600 61.300 0.266 0.000 1.482 899 I CB -0.153 38.013 38.000 0.277 0.000 1.100 899 I HN 0.259 nan 8.210 nan 0.000 0.445 900 S N -1.146 114.627 115.700 0.122 0.000 2.524 900 S HA 0.159 4.444 4.470 -0.307 0.000 0.215 900 S C 1.310 175.981 174.600 0.118 0.000 0.986 900 S CA -0.099 58.167 58.200 0.110 0.000 0.911 900 S CB 0.405 63.610 63.200 0.008 0.000 0.805 900 S HN 0.171 nan 8.310 nan 0.000 0.501 901 V N 0.396 120.376 119.914 0.110 0.000 3.058 901 V HA 0.144 4.080 4.120 -0.307 0.000 0.233 901 V C 2.320 178.483 176.094 0.115 0.000 1.255 901 V CA 0.275 62.630 62.300 0.092 0.000 1.267 901 V CB 0.039 31.898 31.823 0.061 0.000 1.049 901 V HN 0.263 nan 8.190 nan 0.000 0.486 902 Q N 0.262 120.148 119.800 0.143 0.000 2.084 902 Q HA 0.050 4.205 4.340 -0.307 0.000 0.194 902 Q C 2.380 178.502 176.000 0.203 0.000 0.969 902 Q CA 1.315 57.245 55.803 0.210 0.000 0.829 902 Q CB -0.675 28.173 28.738 0.184 0.000 0.904 902 Q HN 0.446 nan 8.270 nan 0.000 0.464 903 V N 2.440 122.460 119.914 0.177 0.000 2.278 903 V HA -0.235 3.701 4.120 -0.307 0.000 0.251 903 V C -0.661 175.403 176.094 -0.051 0.000 1.062 903 V CA 2.324 64.650 62.300 0.043 0.000 1.038 903 V CB -1.876 30.041 31.823 0.156 0.000 0.646 903 V HN 0.216 nan 8.190 nan 0.000 0.447 904 P HA -0.176 nan 4.420 nan 0.000 0.217 904 P C 1.542 178.774 177.300 -0.113 0.000 1.148 904 P CA 1.455 64.484 63.100 -0.118 0.000 0.828 904 P CB -0.086 31.620 31.700 0.010 0.000 0.783 905 K N -1.072 119.297 120.400 -0.052 0.000 2.148 905 K HA -0.037 4.099 4.320 -0.307 0.000 0.204 905 K C 1.977 178.489 176.600 -0.148 0.000 1.050 905 K CA 1.013 57.254 56.287 -0.077 0.000 0.942 905 K CB -0.394 32.086 32.500 -0.032 0.000 0.724 905 K HN 0.208 nan 8.250 nan 0.000 0.446 906 I N 0.935 121.402 120.570 -0.173 0.000 2.233 906 I HA -0.223 3.762 4.170 -0.307 0.000 0.243 906 I C 1.879 177.904 176.117 -0.154 0.000 1.093 906 I CA 1.087 62.266 61.300 -0.202 0.000 1.380 906 I CB -0.140 37.696 38.000 -0.275 0.000 1.067 906 I HN 0.058 nan 8.210 nan 0.000 0.413 907 L N 0.430 121.548 121.223 -0.175 0.000 2.551 907 L HA -0.064 4.092 4.340 -0.307 0.000 0.228 907 L C 2.241 179.020 176.870 -0.152 0.000 1.153 907 L CA 0.830 55.569 54.840 -0.167 0.000 0.851 907 L CB -0.518 41.377 42.059 -0.273 0.000 0.959 907 L HN 0.340 nan 8.230 nan 0.000 0.451 908 S N -1.521 114.095 115.700 -0.140 0.000 2.524 908 S HA 0.252 4.537 4.470 -0.307 0.000 0.215 908 S C 1.488 176.038 174.600 -0.084 0.000 0.986 908 S CA 0.351 58.487 58.200 -0.108 0.000 0.911 908 S CB 0.819 63.960 63.200 -0.098 0.000 0.805 908 S HN 0.463 nan 8.310 nan 0.000 0.501 909 G N 1.609 110.355 108.800 -0.090 0.000 2.175 909 G HA2 -0.270 3.505 3.960 -0.307 0.000 0.244 909 G HA3 -0.270 3.505 3.960 -0.307 0.000 0.244 909 G C 0.842 175.687 174.900 -0.091 0.000 0.982 909 G CA 0.400 45.454 45.100 -0.077 0.000 0.641 909 G HN 0.494 nan 8.290 nan 0.000 0.527 910 K N -0.598 119.736 120.400 -0.109 0.000 2.062 910 K HA 0.234 4.370 4.320 -0.307 0.000 0.205 910 K C 0.768 177.258 176.600 -0.183 0.000 1.051 910 K CA 1.411 57.625 56.287 -0.123 0.000 0.941 910 K CB 0.221 32.656 32.500 -0.108 0.000 0.719 910 K HN 0.295 nan 8.250 nan 0.000 0.440 911 V N 2.577 122.345 119.914 -0.243 0.000 2.378 911 V HA 0.209 4.145 4.120 -0.307 0.000 0.288 911 V C -0.741 175.207 176.094 -0.243 0.000 1.016 911 V CA -0.772 61.317 62.300 -0.353 0.000 0.840 911 V CB 1.468 32.885 31.823 -0.676 0.000 0.994 911 V HN 0.120 nan 8.190 nan 0.000 0.431 912 K N 6.301 126.589 120.400 -0.187 0.000 2.318 912 K HA 0.597 4.733 4.320 -0.307 0.000 0.249 912 K C -2.787 173.743 176.600 -0.118 0.000 0.942 912 K CA -1.871 54.351 56.287 -0.109 0.000 0.808 912 K CB 2.677 35.147 32.500 -0.051 0.000 1.189 912 K HN 0.359 nan 8.250 nan 0.000 0.428 913 P HA 0.154 nan 4.420 nan 0.000 0.274 913 P C -0.569 176.585 177.300 -0.243 0.000 1.237 913 P CA -0.158 62.808 63.100 -0.223 0.000 0.793 913 P CB 0.699 32.183 31.700 -0.359 0.000 0.977 914 I N 2.170 122.579 120.570 -0.267 0.000 2.306 914 I HA 0.217 4.203 4.170 -0.307 0.000 0.288 914 I C 0.131 176.042 176.117 -0.343 0.000 1.036 914 I CA -0.669 60.502 61.300 -0.216 0.000 1.221 914 I CB -0.074 37.836 38.000 -0.150 0.000 1.385 914 I HN 0.260 nan 8.210 nan 0.000 0.472 915 Y N 4.769 124.989 120.300 -0.133 0.000 2.320 915 Y HA 0.246 4.611 4.550 -0.309 0.000 0.324 915 Y C 0.737 176.535 175.900 -0.170 0.000 1.190 915 Y CA -0.155 57.888 58.100 -0.096 0.000 1.215 915 Y CB 0.998 39.460 38.460 0.004 0.000 1.221 915 Y HN 0.414 nan 8.280 nan 0.000 0.486 916 F N -0.591 119.425 119.950 0.111 0.000 2.179 916 F HA -0.032 4.311 4.527 -0.307 0.000 0.292 916 F C 1.106 176.779 175.800 -0.212 0.000 1.089 916 F CA 0.842 58.777 58.000 -0.108 0.000 1.295 916 F CB 0.126 38.957 39.000 -0.281 0.000 1.041 916 F HN 0.455 nan 8.300 nan 0.000 0.487 917 H N -0.985 118.267 119.070 0.303 0.000 2.544 917 H HA 0.333 4.708 4.556 -0.302 0.000 0.342 917 H C 0.060 175.440 175.328 0.088 0.000 1.185 917 H CA -0.552 55.602 56.048 0.176 0.000 1.264 917 H CB 1.001 30.837 29.762 0.123 0.000 1.607 917 H HN -0.102 nan 8.280 nan 0.000 0.550 918 T N 0.000 114.656 114.554 0.170 0.000 3.816 918 T HA 0.000 4.166 4.350 -0.307 0.000 0.228 918 T CA 0.000 62.125 62.100 0.042 0.000 1.349 918 T CB 0.000 68.895 68.868 0.045 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658