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 1t73_1_A DATA FIRST_RESID 669 DATA SEQUENCE CQPIFLNVLE AIEPGVVCAG HDNNQPDSFA ALLSSLNELG ERQLVHVVKW DATA SEQUENCE AKALPGFRNL HVDDQMAVIQ YSWMGLMVFA MGWRSFTNVN SRMLYFAPDL DATA SEQUENCE VFNEYRMHKS RMYSQCVRMR HLSQEFGWLQ ITPQEFLCMK ALLLFSIIPV DATA SEQUENCE DGLKNQKFFD ELRMNYIKEL DRIIACKRKN PTSCSRRFYQ LTKLLDSVQP DATA SEQUENCE IARELHQFTF DLLIKSHMVS VDFPEMMAEI ISVQVPKILS GKVKPIYFHT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 669 C HA 0.000 nan 4.460 nan 0.000 0.325 669 C C 0.000 175.003 174.990 0.021 0.000 1.270 669 C CA 0.000 59.028 59.018 0.017 0.000 1.963 669 C CB 0.000 27.750 27.740 0.016 0.000 2.134 670 Q N 1.656 121.470 119.800 0.023 0.000 2.310 670 Q HA 0.370 4.708 4.340 -0.003 0.000 0.270 670 Q C -2.427 173.596 176.000 0.039 0.000 1.025 670 Q CA -1.375 54.445 55.803 0.029 0.000 0.772 670 Q CB 2.296 31.050 28.738 0.026 0.000 1.253 670 Q HN 0.563 nan 8.270 nan 0.000 0.450 671 P HA 0.057 nan 4.420 nan 0.000 0.237 671 P C 0.589 177.932 177.300 0.071 0.000 1.788 671 P CA -0.108 63.030 63.100 0.064 0.000 1.061 671 P CB 0.088 31.826 31.700 0.062 0.000 1.967 672 I N 0.650 121.266 120.570 0.076 0.000 2.118 672 I HA -0.268 3.900 4.170 -0.003 0.000 0.241 672 I C 2.061 178.241 176.117 0.106 0.000 1.070 672 I CA 1.491 62.837 61.300 0.077 0.000 1.327 672 I CB -1.508 36.536 38.000 0.073 0.000 1.034 672 I HN 0.108 nan 8.210 nan 0.000 0.405 673 F N 1.412 121.348 119.950 -0.022 0.000 2.095 673 F HA -0.238 4.288 4.527 -0.003 0.000 0.298 673 F C 2.307 178.105 175.800 -0.004 0.000 1.104 673 F CA 1.567 59.545 58.000 -0.037 0.000 1.232 673 F CB -0.407 38.547 39.000 -0.078 0.000 0.987 673 F HN -0.064 nan 8.300 nan 0.000 0.475 674 L N 0.592 121.839 121.223 0.039 0.000 2.093 674 L HA -0.202 4.136 4.340 -0.003 0.000 0.208 674 L C 2.137 178.974 176.870 -0.055 0.000 1.085 674 L CA 1.364 56.180 54.840 -0.040 0.000 0.755 674 L CB -1.372 40.725 42.059 0.063 0.000 0.904 674 L HN 0.121 nan 8.230 nan 0.000 0.435 675 N N -0.737 117.953 118.700 -0.016 0.000 2.149 675 N HA -0.136 4.602 4.740 -0.003 0.000 0.188 675 N C 1.916 177.406 175.510 -0.034 0.000 1.019 675 N CA 1.275 54.321 53.050 -0.008 0.000 0.857 675 N CB -0.286 38.208 38.487 0.011 0.000 0.997 675 N HN 0.161 nan 8.380 nan 0.000 0.426 676 V N 1.539 121.406 119.914 -0.079 0.000 2.283 676 V HA -0.133 3.985 4.120 -0.003 0.000 0.243 676 V C 2.436 178.467 176.094 -0.105 0.000 1.039 676 V CA 1.091 63.335 62.300 -0.094 0.000 1.016 676 V CB -0.579 31.168 31.823 -0.126 0.000 0.650 676 V HN 0.223 nan 8.190 nan 0.000 0.449 677 L N 0.072 121.172 121.223 -0.205 0.000 2.042 677 L HA -0.239 4.100 4.340 -0.003 0.000 0.210 677 L C 2.672 179.548 176.870 0.010 0.000 1.076 677 L CA 2.196 56.970 54.840 -0.110 0.000 0.749 677 L CB -0.654 41.281 42.059 -0.208 0.000 0.893 677 L HN 0.442 nan 8.230 nan 0.000 0.432 678 E N 0.641 120.834 120.200 -0.012 0.000 2.051 678 E HA -0.207 4.141 4.350 -0.003 0.000 0.192 678 E C 2.110 178.735 176.600 0.043 0.000 0.991 678 E CA 1.601 58.018 56.400 0.028 0.000 0.799 678 E CB -0.119 29.595 29.700 0.023 0.000 0.748 678 E HN 0.355 nan 8.360 nan 0.000 0.449 679 A N 1.001 123.838 122.820 0.028 0.000 1.933 679 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 679 A C 2.282 179.902 177.584 0.061 0.000 1.175 679 A CA 1.592 53.651 52.037 0.036 0.000 0.628 679 A CB -0.917 18.095 19.000 0.020 0.000 0.814 679 A HN 0.561 nan 8.150 nan 0.000 0.444 680 I N -2.778 117.842 120.570 0.083 0.000 3.793 680 I HA 0.207 4.375 4.170 -0.003 0.000 0.315 680 I C 0.509 176.777 176.117 0.252 0.000 1.275 680 I CA -0.048 61.340 61.300 0.146 0.000 1.214 680 I CB -0.223 37.846 38.000 0.116 0.000 1.018 680 I HN 0.085 nan 8.210 nan 0.000 0.439 681 E N 3.977 124.288 120.200 0.184 0.000 2.493 681 E HA 0.179 4.527 4.350 -0.003 0.000 0.255 681 E C -2.049 174.598 176.600 0.078 0.000 0.999 681 E CA -1.594 54.877 56.400 0.119 0.000 0.934 681 E CB 0.130 29.879 29.700 0.081 0.000 0.940 681 E HN 0.255 nan 8.360 nan 0.000 0.473 682 P HA 0.078 nan 4.420 nan 0.000 0.266 682 P C 0.011 177.308 177.300 -0.005 0.000 1.193 682 P CA 0.163 63.288 63.100 0.043 0.000 0.770 682 P CB 0.798 32.485 31.700 -0.022 0.000 0.836 683 G N 0.681 109.478 108.800 -0.005 0.000 2.509 683 G HA2 0.342 4.300 3.960 -0.003 0.000 0.269 683 G HA3 0.342 4.300 3.960 -0.003 0.000 0.269 683 G C -0.554 174.289 174.900 -0.095 0.000 1.416 683 G CA -0.612 44.472 45.100 -0.027 0.000 1.052 683 G HN 0.404 nan 8.290 nan 0.000 0.542 684 V N -0.378 119.499 119.914 -0.062 0.000 2.637 684 V HA 0.301 4.419 4.120 -0.003 0.000 0.296 684 V C 0.051 176.083 176.094 -0.103 0.000 1.046 684 V CA -0.089 62.176 62.300 -0.058 0.000 1.066 684 V CB 1.117 32.934 31.823 -0.010 0.000 0.968 684 V HN 0.344 nan 8.190 nan 0.000 0.483 685 V N 4.426 124.278 119.914 -0.103 0.000 2.483 685 V HA 0.350 4.469 4.120 -0.003 0.000 0.297 685 V C -0.076 176.000 176.094 -0.030 0.000 1.027 685 V CA -0.545 61.687 62.300 -0.114 0.000 0.855 685 V CB 1.645 33.340 31.823 -0.212 0.000 0.995 685 V HN 1.008 nan 8.190 nan 0.000 0.424 686 C N 2.964 122.259 119.300 -0.008 0.000 2.351 686 C HA 0.675 5.133 4.460 -0.003 0.000 0.359 686 C C 1.647 176.642 174.990 0.009 0.000 1.193 686 C CA 0.171 59.192 59.018 0.004 0.000 2.270 686 C CB 1.386 29.131 27.740 0.009 0.000 2.369 686 C HN 1.012 nan 8.230 nan 0.000 0.553 687 A N 0.695 123.523 122.820 0.013 0.000 2.169 687 A HA 0.462 4.780 4.320 -0.003 0.000 0.210 687 A C 1.596 179.199 177.584 0.032 0.000 1.168 687 A CA 0.932 52.977 52.037 0.014 0.000 0.813 687 A CB -0.722 18.279 19.000 0.001 0.000 0.861 687 A HN 2.114 nan 8.150 nan 0.000 0.481 688 G N -0.549 108.274 108.800 0.039 0.000 2.198 688 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.257 688 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.257 688 G C 0.016 174.945 174.900 0.048 0.000 1.042 688 G CA 0.533 45.651 45.100 0.030 0.000 0.791 688 G HN 1.022 nan 8.290 nan 0.000 0.502 689 H N 0.579 119.635 119.070 -0.022 0.000 2.683 689 H HA 0.491 5.046 4.556 -0.003 0.000 0.339 689 H C 0.008 175.327 175.328 -0.016 0.000 1.081 689 H CA -0.084 55.952 56.048 -0.020 0.000 1.432 689 H CB 1.121 30.877 29.762 -0.010 0.000 1.462 689 H HN 0.087 nan 8.280 nan 0.000 0.557 690 D N 3.431 123.437 120.400 -0.657 0.000 2.422 690 D HA 0.004 4.642 4.640 -0.003 0.000 0.227 690 D C 0.083 176.082 176.300 -0.501 0.000 1.190 690 D CA -0.058 53.683 54.000 -0.432 0.000 0.905 690 D CB 0.055 40.678 40.800 -0.295 0.000 1.034 690 D HN 0.586 nan 8.370 nan 0.000 0.507 691 N N 3.003 121.584 118.700 -0.199 0.000 2.515 691 N HA -0.043 4.695 4.740 -0.003 0.000 0.185 691 N C 0.507 175.995 175.510 -0.036 0.000 1.109 691 N CA 0.165 53.195 53.050 -0.033 0.000 0.903 691 N CB 0.262 38.781 38.487 0.053 0.000 0.969 691 N HN 0.469 nan 8.380 nan 0.000 0.450 692 N N 0.737 119.396 118.700 -0.070 0.000 2.398 692 N HA 0.007 4.745 4.740 -0.003 0.000 0.188 692 N C -0.116 175.368 175.510 -0.043 0.000 1.122 692 N CA 0.404 53.428 53.050 -0.044 0.000 0.866 692 N CB 0.522 38.983 38.487 -0.044 0.000 0.970 692 N HN 0.251 nan 8.380 nan 0.000 0.462 693 Q N 0.934 120.697 119.800 -0.062 0.000 2.309 693 Q HA 0.437 4.775 4.340 -0.003 0.000 0.264 693 Q C -2.381 173.621 176.000 0.004 0.000 1.008 693 Q CA -1.765 54.013 55.803 -0.041 0.000 0.853 693 Q CB 1.581 30.275 28.738 -0.073 0.000 1.314 693 Q HN -0.017 nan 8.270 nan 0.000 0.448 694 P HA -0.028 nan 4.420 nan 0.000 0.265 694 P C -0.727 176.627 177.300 0.091 0.000 1.193 694 P CA 0.147 63.283 63.100 0.060 0.000 0.765 694 P CB 0.517 32.248 31.700 0.053 0.000 0.823 695 D N 1.105 121.588 120.400 0.137 0.000 2.455 695 D HA 0.180 4.818 4.640 -0.003 0.000 0.241 695 D C 0.238 176.598 176.300 0.100 0.000 1.138 695 D CA 0.807 54.882 54.000 0.125 0.000 0.877 695 D CB 0.341 41.221 40.800 0.134 0.000 1.187 695 D HN 0.374 nan 8.370 nan 0.000 0.451 696 S N 0.632 116.377 115.700 0.074 0.000 2.537 696 S HA 0.222 4.690 4.470 -0.003 0.000 0.270 696 S C 0.419 175.078 174.600 0.098 0.000 1.142 696 S CA -0.922 57.332 58.200 0.090 0.000 0.870 696 S CB 1.067 64.318 63.200 0.085 0.000 1.112 696 S HN 0.307 nan 8.310 nan 0.000 0.466 697 F N 2.709 122.653 119.950 -0.009 0.000 2.091 697 F HA -0.049 4.476 4.527 -0.003 0.000 0.299 697 F C 2.362 178.171 175.800 0.014 0.000 1.103 697 F CA 2.387 60.387 58.000 -0.000 0.000 1.228 697 F CB -0.904 38.102 39.000 0.009 0.000 0.984 697 F HN 0.858 nan 8.300 nan 0.000 0.477 698 A N 0.404 123.178 122.820 -0.078 0.000 1.877 698 A HA -0.030 4.288 4.320 -0.003 0.000 0.216 698 A C 2.462 179.953 177.584 -0.156 0.000 1.186 698 A CA 2.047 53.975 52.037 -0.182 0.000 0.620 698 A CB -1.639 17.353 19.000 -0.012 0.000 0.822 698 A HN 0.552 nan 8.150 nan 0.000 0.443 699 A N -0.286 122.506 122.820 -0.047 0.000 1.877 699 A HA -0.042 4.276 4.320 -0.003 0.000 0.216 699 A C 2.215 179.813 177.584 0.023 0.000 1.186 699 A CA 1.536 53.583 52.037 0.017 0.000 0.620 699 A CB -0.657 18.395 19.000 0.087 0.000 0.822 699 A HN 0.468 nan 8.150 nan 0.000 0.443 700 L N -0.738 120.466 121.223 -0.032 0.000 1.994 700 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 700 L C 2.521 179.295 176.870 -0.161 0.000 1.071 700 L CA 0.794 55.573 54.840 -0.102 0.000 0.745 700 L CB -0.495 41.508 42.059 -0.094 0.000 0.892 700 L HN 0.297 nan 8.230 nan 0.000 0.431 701 L N -0.638 120.415 121.223 -0.283 0.000 2.093 701 L HA -0.151 4.187 4.340 -0.003 0.000 0.208 701 L C 2.670 179.336 176.870 -0.341 0.000 1.085 701 L CA 1.545 56.173 54.840 -0.354 0.000 0.755 701 L CB -1.104 40.592 42.059 -0.604 0.000 0.904 701 L HN 0.236 nan 8.230 nan 0.000 0.435 702 S N -0.640 114.887 115.700 -0.289 0.000 2.402 702 S HA -0.119 4.349 4.470 -0.003 0.000 0.229 702 S C 2.151 176.650 174.600 -0.168 0.000 1.021 702 S CA 1.252 59.310 58.200 -0.237 0.000 0.974 702 S CB 0.066 63.177 63.200 -0.149 0.000 0.800 702 S HN 0.399 nan 8.310 nan 0.000 0.484 703 S N 1.421 117.055 115.700 -0.111 0.000 2.406 703 S HA 0.144 4.612 4.470 -0.003 0.000 0.228 703 S C 1.745 176.255 174.600 -0.150 0.000 1.020 703 S CA 0.585 58.747 58.200 -0.063 0.000 0.965 703 S CB -0.251 62.970 63.200 0.035 0.000 0.798 703 S HN 0.355 nan 8.310 nan 0.000 0.488 704 L N 1.619 122.701 121.223 -0.234 0.000 2.056 704 L HA -0.100 4.238 4.340 -0.003 0.000 0.207 704 L C 2.181 178.922 176.870 -0.214 0.000 1.078 704 L CA 0.822 55.484 54.840 -0.297 0.000 0.749 704 L CB -0.559 41.258 42.059 -0.403 0.000 0.901 704 L HN 0.242 nan 8.230 nan 0.000 0.433 705 N N -0.057 118.493 118.700 -0.250 0.000 2.120 705 N HA -0.227 4.512 4.740 -0.003 0.000 0.188 705 N C 1.814 177.227 175.510 -0.161 0.000 1.024 705 N CA 1.271 54.167 53.050 -0.258 0.000 0.852 705 N CB -0.136 38.062 38.487 -0.481 0.000 1.003 705 N HN 0.290 nan 8.380 nan 0.000 0.424 706 E N 0.783 120.903 120.200 -0.134 0.000 2.152 706 E HA -0.066 4.282 4.350 -0.003 0.000 0.192 706 E C 1.818 178.383 176.600 -0.058 0.000 0.983 706 E CA 0.397 56.749 56.400 -0.080 0.000 0.818 706 E CB -0.362 29.303 29.700 -0.057 0.000 0.758 706 E HN 0.202 nan 8.360 nan 0.000 0.467 707 L N -0.079 121.104 121.223 -0.066 0.000 2.093 707 L HA 0.095 4.434 4.340 -0.003 0.000 0.208 707 L C 2.115 178.971 176.870 -0.023 0.000 1.085 707 L CA 2.275 57.093 54.840 -0.038 0.000 0.755 707 L CB -0.976 41.050 42.059 -0.055 0.000 0.904 707 L HN 0.236 nan 8.230 nan 0.000 0.435 708 G N -1.178 107.595 108.800 -0.045 0.000 2.418 708 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.217 708 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.217 708 G C 1.475 176.319 174.900 -0.093 0.000 1.158 708 G CA 0.825 45.899 45.100 -0.043 0.000 0.771 708 G HN 0.461 nan 8.290 nan 0.000 0.545 709 E N 0.640 120.784 120.200 -0.093 0.000 2.051 709 E HA -0.091 4.257 4.350 -0.003 0.000 0.192 709 E C 2.658 179.238 176.600 -0.034 0.000 0.991 709 E CA 1.089 57.438 56.400 -0.085 0.000 0.799 709 E CB -0.151 29.512 29.700 -0.061 0.000 0.748 709 E HN 0.431 nan 8.360 nan 0.000 0.449 710 R N -0.160 120.342 120.500 0.003 0.000 2.066 710 R HA -0.091 4.248 4.340 -0.003 0.000 0.232 710 R C 2.553 178.944 176.300 0.151 0.000 1.131 710 R CA 1.506 57.647 56.100 0.069 0.000 0.955 710 R CB -0.322 30.018 30.300 0.067 0.000 0.851 710 R HN 0.309 nan 8.270 nan 0.000 0.432 711 Q N 0.644 120.501 119.800 0.094 0.000 2.124 711 Q HA -0.156 4.183 4.340 -0.003 0.000 0.202 711 Q C 2.238 178.308 176.000 0.117 0.000 0.977 711 Q CA 0.950 56.819 55.803 0.111 0.000 0.850 711 Q CB -0.256 28.522 28.738 0.066 0.000 0.901 711 Q HN 0.203 nan 8.270 nan 0.000 0.429 712 L N 0.633 121.877 121.223 0.035 0.000 2.042 712 L HA -0.161 4.178 4.340 -0.003 0.000 0.210 712 L C 2.231 179.115 176.870 0.023 0.000 1.076 712 L CA 1.353 56.189 54.840 -0.007 0.000 0.749 712 L CB -0.645 41.327 42.059 -0.146 0.000 0.893 712 L HN -0.060 nan 8.230 nan 0.000 0.432 713 V N -0.576 119.348 119.914 0.016 0.000 2.287 713 V HA -0.360 3.758 4.120 -0.003 0.000 0.248 713 V C 2.414 178.475 176.094 -0.056 0.000 1.053 713 V CA 2.251 64.526 62.300 -0.041 0.000 1.027 713 V CB -0.935 30.832 31.823 -0.093 0.000 0.646 713 V HN 0.580 nan 8.190 nan 0.000 0.447 714 H N -1.066 118.017 119.070 0.022 0.000 2.423 714 H HA -0.055 4.499 4.556 -0.003 0.000 0.297 714 H C 2.119 177.497 175.328 0.084 0.000 1.075 714 H CA 1.486 57.559 56.048 0.042 0.000 1.342 714 H CB -0.211 29.563 29.762 0.019 0.000 1.395 714 H HN 0.233 nan 8.280 nan 0.000 0.530 715 V N -0.185 119.841 119.914 0.187 0.000 2.358 715 V HA -0.209 3.909 4.120 -0.003 0.000 0.246 715 V C 2.290 178.515 176.094 0.217 0.000 1.047 715 V CA 1.323 63.752 62.300 0.215 0.000 1.035 715 V CB -0.432 31.494 31.823 0.172 0.000 0.658 715 V HN 0.266 nan 8.190 nan 0.000 0.452 716 V N -0.081 119.895 119.914 0.104 0.000 2.295 716 V HA -0.298 3.820 4.120 -0.003 0.000 0.246 716 V C 2.417 178.514 176.094 0.004 0.000 1.049 716 V CA 2.181 64.502 62.300 0.036 0.000 1.024 716 V CB -0.703 31.129 31.823 0.016 0.000 0.648 716 V HN 0.538 nan 8.190 nan 0.000 0.447 717 K N -1.227 119.192 120.400 0.031 0.000 2.097 717 K HA -0.232 4.086 4.320 -0.003 0.000 0.206 717 K C 1.907 178.538 176.600 0.051 0.000 1.049 717 K CA 1.900 58.199 56.287 0.019 0.000 0.933 717 K CB -0.324 32.179 32.500 0.004 0.000 0.717 717 K HN 0.640 nan 8.250 nan 0.000 0.442 718 W N 1.691 122.941 121.300 -0.083 0.000 2.353 718 W HA -0.209 4.449 4.660 -0.003 0.000 0.319 718 W C 2.188 178.589 176.519 -0.197 0.000 1.207 718 W CA 2.077 59.365 57.345 -0.095 0.000 1.291 718 W CB -0.618 28.805 29.460 -0.062 0.000 1.159 718 W HN 0.051 nan 8.180 nan 0.000 0.478 719 A N 0.955 123.516 122.820 -0.432 0.000 1.865 719 A HA -0.276 4.042 4.320 -0.003 0.000 0.217 719 A C 1.959 178.825 177.584 -1.196 0.000 1.191 719 A CA 2.406 53.782 52.037 -1.102 0.000 0.623 719 A CB -1.001 17.433 19.000 -0.944 0.000 0.826 719 A HN 0.419 nan 8.150 nan 0.000 0.444 720 K N -0.476 119.515 120.400 -0.680 0.000 2.281 720 K HA -0.069 4.249 4.320 -0.003 0.000 0.203 720 K C 1.659 178.185 176.600 -0.123 0.000 1.046 720 K CA 1.016 57.159 56.287 -0.239 0.000 0.938 720 K CB -0.254 32.221 32.500 -0.041 0.000 0.737 720 K HN 0.476 nan 8.250 nan 0.000 0.458 721 A N 0.599 123.284 122.820 -0.225 0.000 2.308 721 A HA 0.175 4.493 4.320 -0.003 0.000 0.217 721 A C 0.523 178.011 177.584 -0.162 0.000 1.216 721 A CA -0.231 51.725 52.037 -0.134 0.000 0.864 721 A CB 0.059 19.002 19.000 -0.094 0.000 0.902 721 A HN 0.070 nan 8.150 nan 0.000 0.499 722 L N 0.957 122.018 121.223 -0.270 0.000 2.397 722 L HA 0.240 4.578 4.340 -0.003 0.000 0.271 722 L C -2.270 174.673 176.870 0.121 0.000 1.148 722 L CA -1.946 52.802 54.840 -0.153 0.000 0.825 722 L CB 0.568 42.461 42.059 -0.276 0.000 1.117 722 L HN 0.024 nan 8.230 nan 0.000 0.456 723 P HA 0.017 nan 4.420 nan 0.000 0.260 723 P C 0.705 178.183 177.300 0.297 0.000 1.185 723 P CA 0.851 64.089 63.100 0.229 0.000 0.763 723 P CB 0.644 32.501 31.700 0.262 0.000 0.776 724 G N 2.958 111.872 108.800 0.190 0.000 2.205 724 G HA2 -0.394 3.564 3.960 -0.003 0.000 0.261 724 G HA3 -0.394 3.564 3.960 -0.003 0.000 0.261 724 G C 0.901 175.884 174.900 0.138 0.000 0.980 724 G CA 0.220 45.407 45.100 0.145 0.000 0.632 724 G HN 0.486 nan 8.290 nan 0.000 0.533 725 F N 1.691 121.685 119.950 0.072 0.000 2.120 725 F HA -0.032 4.493 4.527 -0.003 0.000 0.300 725 F C 2.606 178.415 175.800 0.014 0.000 1.095 725 F CA 2.353 60.391 58.000 0.064 0.000 1.249 725 F CB -0.119 38.899 39.000 0.030 0.000 0.995 725 F HN 0.229 nan 8.300 nan 0.000 0.480 726 R N 0.102 120.627 120.500 0.041 0.000 2.357 726 R HA -0.088 4.251 4.340 -0.003 0.000 0.202 726 R C 1.400 177.584 176.300 -0.194 0.000 1.047 726 R CA 0.608 56.662 56.100 -0.077 0.000 1.034 726 R CB -0.467 29.834 30.300 0.002 0.000 0.875 726 R HN 0.314 nan 8.270 nan 0.000 0.473 727 N N 0.477 119.052 118.700 -0.209 0.000 2.409 727 N HA -0.012 4.726 4.740 -0.003 0.000 0.179 727 N C 0.508 175.716 175.510 -0.503 0.000 1.032 727 N CA 0.593 53.443 53.050 -0.333 0.000 0.898 727 N CB 0.140 38.518 38.487 -0.182 0.000 0.971 727 N HN 0.146 nan 8.380 nan 0.000 0.441 728 L N 0.812 121.817 121.223 -0.363 0.000 2.452 728 L HA 0.073 4.412 4.340 -0.003 0.000 0.267 728 L C 0.896 177.626 176.870 -0.234 0.000 1.188 728 L CA -0.407 54.274 54.840 -0.264 0.000 0.821 728 L CB 0.215 42.097 42.059 -0.294 0.000 1.102 728 L HN 0.214 nan 8.230 nan 0.000 0.470 729 H N 0.252 119.214 119.070 -0.179 0.000 2.871 729 H HA -0.036 4.518 4.556 -0.003 0.000 0.355 729 H C 0.794 176.053 175.328 -0.115 0.000 1.092 729 H CA 0.461 56.433 56.048 -0.127 0.000 1.420 729 H CB 1.207 30.942 29.762 -0.045 0.000 1.400 729 H HN 0.389 nan 8.280 nan 0.000 0.604 730 V N 3.584 123.280 119.914 -0.363 0.000 2.324 730 V HA -0.275 3.843 4.120 -0.003 0.000 0.250 730 V C 1.307 177.439 176.094 0.062 0.000 1.060 730 V CA 2.650 64.864 62.300 -0.144 0.000 1.042 730 V CB -0.360 31.353 31.823 -0.184 0.000 0.650 730 V HN 0.903 nan 8.190 nan 0.000 0.450 731 D N -0.162 120.435 120.400 0.329 0.000 2.178 731 D HA -0.134 4.504 4.640 -0.003 0.000 0.201 731 D C 1.836 178.209 176.300 0.120 0.000 0.980 731 D CA 1.578 55.712 54.000 0.222 0.000 0.842 731 D CB -0.271 40.655 40.800 0.209 0.000 0.948 731 D HN 0.549 nan 8.370 nan 0.000 0.472 732 D N 0.561 121.045 120.400 0.139 0.000 2.162 732 D HA -0.071 4.567 4.640 -0.003 0.000 0.203 732 D C 2.115 178.455 176.300 0.067 0.000 0.967 732 D CA 0.489 54.539 54.000 0.085 0.000 0.840 732 D CB -0.173 40.690 40.800 0.106 0.000 0.972 732 D HN 0.304 nan 8.370 nan 0.000 0.482 733 Q N -0.074 119.726 119.800 -0.000 0.000 2.061 733 Q HA -0.104 4.234 4.340 -0.003 0.000 0.204 733 Q C 2.291 178.416 176.000 0.208 0.000 0.984 733 Q CA 1.170 56.973 55.803 0.001 0.000 0.846 733 Q CB -0.102 28.590 28.738 -0.077 0.000 0.902 733 Q HN 0.325 nan 8.270 nan 0.000 0.421 734 M N -0.256 119.410 119.600 0.110 0.000 2.132 734 M HA -0.137 4.341 4.480 -0.003 0.000 0.263 734 M C 2.373 178.660 176.300 -0.022 0.000 1.065 734 M CA 1.296 56.636 55.300 0.067 0.000 1.122 734 M CB -0.331 32.289 32.600 0.033 0.000 1.365 734 M HN 0.243 nan 8.290 nan 0.000 0.411 735 A N 0.607 123.379 122.820 -0.080 0.000 1.858 735 A HA -0.139 4.179 4.320 -0.003 0.000 0.216 735 A C 2.234 179.603 177.584 -0.357 0.000 1.190 735 A CA 2.130 53.964 52.037 -0.338 0.000 0.617 735 A CB -1.322 17.583 19.000 -0.158 0.000 0.827 735 A HN 0.424 nan 8.150 nan 0.000 0.443 736 V N -1.520 118.413 119.914 0.030 0.000 2.392 736 V HA -0.244 3.874 4.120 -0.003 0.000 0.249 736 V C 2.242 178.428 176.094 0.154 0.000 1.059 736 V CA 2.102 64.516 62.300 0.191 0.000 1.051 736 V CB -0.982 31.049 31.823 0.346 0.000 0.658 736 V HN 0.493 nan 8.190 nan 0.000 0.455 737 I N 0.012 120.671 120.570 0.149 0.000 2.252 737 I HA -0.214 3.954 4.170 -0.003 0.000 0.245 737 I C 2.964 179.237 176.117 0.259 0.000 1.102 737 I CA 1.830 63.243 61.300 0.187 0.000 1.385 737 I CB -0.424 37.675 38.000 0.165 0.000 1.064 737 I HN 0.326 nan 8.210 nan 0.000 0.414 738 Q N -0.308 119.559 119.800 0.112 0.000 2.170 738 Q HA -0.197 4.141 4.340 -0.003 0.000 0.203 738 Q C 1.934 178.116 176.000 0.303 0.000 0.976 738 Q CA 1.562 57.481 55.803 0.195 0.000 0.858 738 Q CB 0.008 28.687 28.738 -0.098 0.000 0.907 738 Q HN 0.513 nan 8.270 nan 0.000 0.433 739 Y N -0.897 119.520 120.300 0.194 0.000 2.347 739 Y HA -0.011 4.537 4.550 -0.003 0.000 0.294 739 Y C 2.504 178.389 175.900 -0.025 0.000 1.117 739 Y CA 0.893 59.018 58.100 0.043 0.000 1.184 739 Y CB -0.299 38.165 38.460 0.006 0.000 1.047 739 Y HN 0.105 nan 8.280 nan 0.000 0.546 740 S N 0.112 115.926 115.700 0.191 0.000 2.524 740 S HA -0.072 4.397 4.470 -0.003 0.000 0.216 740 S C 1.731 176.366 174.600 0.058 0.000 0.987 740 S CA -0.058 58.195 58.200 0.088 0.000 0.909 740 S CB -1.074 62.184 63.200 0.098 0.000 0.781 740 S HN 0.643 nan 8.310 nan 0.000 0.521 741 W N 1.303 122.685 121.300 0.138 0.000 2.308 741 W HA -0.217 4.441 4.660 -0.003 0.000 0.301 741 W C 1.646 178.224 176.519 0.099 0.000 1.220 741 W CA 1.155 58.565 57.345 0.109 0.000 1.240 741 W CB -1.072 28.452 29.460 0.107 0.000 1.142 741 W HN 0.391 nan 8.180 nan 0.000 0.521 742 M N 2.680 121.941 119.600 -0.565 0.000 2.067 742 M HA 0.063 4.542 4.480 -0.003 0.000 0.260 742 M C 2.481 178.674 176.300 -0.179 0.000 1.069 742 M CA 2.992 57.977 55.300 -0.525 0.000 1.117 742 M CB -1.283 30.710 32.600 -1.012 0.000 1.334 742 M HN 0.002 nan 8.290 nan 0.000 0.407 743 G N -0.088 108.621 108.800 -0.151 0.000 2.418 743 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.217 743 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.217 743 G C 1.535 176.460 174.900 0.043 0.000 1.158 743 G CA 1.091 46.160 45.100 -0.050 0.000 0.771 743 G HN 0.490 nan 8.290 nan 0.000 0.545 744 L N -0.240 121.010 121.223 0.045 0.000 1.989 744 L HA -0.095 4.243 4.340 -0.003 0.000 0.211 744 L C 3.130 180.072 176.870 0.121 0.000 1.071 744 L CA 1.338 56.219 54.840 0.068 0.000 0.749 744 L CB -0.322 41.761 42.059 0.042 0.000 0.890 744 L HN 0.230 nan 8.230 nan 0.000 0.431 745 M N -1.232 118.452 119.600 0.139 0.000 2.175 745 M HA -0.170 4.308 4.480 -0.003 0.000 0.264 745 M C 2.228 178.623 176.300 0.157 0.000 1.063 745 M CA 1.219 56.611 55.300 0.154 0.000 1.119 745 M CB -0.248 32.488 32.600 0.226 0.000 1.377 745 M HN 0.099 nan 8.290 nan 0.000 0.415 746 V N -0.397 119.610 119.914 0.154 0.000 2.453 746 V HA -0.236 3.882 4.120 -0.003 0.000 0.247 746 V C 2.087 178.322 176.094 0.236 0.000 1.048 746 V CA 1.578 63.967 62.300 0.149 0.000 1.049 746 V CB -0.716 31.169 31.823 0.104 0.000 0.672 746 V HN 0.323 nan 8.190 nan 0.000 0.457 747 F N 1.579 121.605 119.950 0.127 0.000 2.102 747 F HA -0.117 4.408 4.527 -0.003 0.000 0.298 747 F C 2.330 178.332 175.800 0.337 0.000 1.105 747 F CA 1.346 59.501 58.000 0.258 0.000 1.239 747 F CB -0.677 38.443 39.000 0.200 0.000 0.991 747 F HN 0.083 nan 8.300 nan 0.000 0.474 748 A N 0.117 123.123 122.820 0.310 0.000 1.972 748 A HA -0.201 4.117 4.320 -0.003 0.000 0.219 748 A C 2.310 179.918 177.584 0.039 0.000 1.169 748 A CA 1.673 53.847 52.037 0.229 0.000 0.635 748 A CB -0.821 18.274 19.000 0.158 0.000 0.810 748 A HN 0.479 nan 8.150 nan 0.000 0.446 749 M N 0.100 119.718 119.600 0.030 0.000 2.175 749 M HA -0.078 4.400 4.480 -0.003 0.000 0.264 749 M C 1.998 178.213 176.300 -0.142 0.000 1.063 749 M CA 1.813 57.068 55.300 -0.076 0.000 1.119 749 M CB -1.222 31.312 32.600 -0.109 0.000 1.377 749 M HN 0.381 nan 8.290 nan 0.000 0.415 750 G N -0.351 108.421 108.800 -0.046 0.000 2.408 750 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.217 750 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.217 750 G C 1.459 176.230 174.900 -0.214 0.000 1.150 750 G CA 0.512 45.627 45.100 0.025 0.000 0.776 750 G HN 0.698 nan 8.290 nan 0.000 0.542 751 W N 1.571 122.349 121.300 -0.870 0.000 2.381 751 W HA -0.026 4.633 4.660 -0.002 0.000 0.301 751 W C 2.516 178.585 176.519 -0.750 0.000 1.205 751 W CA 0.969 57.500 57.345 -1.357 0.000 1.285 751 W CB -0.075 28.214 29.460 -1.952 0.000 1.133 751 W HN 0.154 nan 8.180 nan 0.000 0.521 752 R N 0.294 120.475 120.500 -0.530 0.000 2.091 752 R HA -0.149 4.189 4.340 -0.003 0.000 0.238 752 R C 2.477 178.420 176.300 -0.595 0.000 1.136 752 R CA 2.079 57.838 56.100 -0.569 0.000 0.959 752 R CB -0.774 29.322 30.300 -0.341 0.000 0.856 752 R HN 0.064 nan 8.270 nan 0.000 0.437 753 S N 0.806 116.278 115.700 -0.380 0.000 2.356 753 S HA -0.168 4.300 4.470 -0.003 0.000 0.223 753 S C 1.536 175.948 174.600 -0.313 0.000 1.032 753 S CA 1.370 59.410 58.200 -0.268 0.000 1.005 753 S CB -0.376 62.716 63.200 -0.181 0.000 0.867 753 S HN 0.326 nan 8.310 nan 0.000 0.449 754 F N 3.032 122.683 119.950 -0.498 0.000 2.102 754 F HA -0.163 4.362 4.527 -0.002 0.000 0.298 754 F C 2.594 178.029 175.800 -0.608 0.000 1.105 754 F CA 1.987 59.678 58.000 -0.516 0.000 1.239 754 F CB -1.160 37.501 39.000 -0.566 0.000 0.991 754 F HN 0.299 nan 8.300 nan 0.000 0.474 755 T N -2.018 111.785 114.554 -1.251 0.000 3.067 755 T HA 0.013 4.361 4.350 -0.003 0.000 0.261 755 T C 1.584 175.798 174.700 -0.809 0.000 1.110 755 T CA 0.928 62.273 62.100 -1.259 0.000 1.113 755 T CB -0.380 67.721 68.868 -1.277 0.000 0.917 755 T HN 0.287 nan 8.240 nan 0.000 0.499 756 N N 1.404 119.681 118.700 -0.705 0.000 2.428 756 N HA 0.088 4.826 4.740 -0.003 0.000 0.181 756 N C 1.594 176.891 175.510 -0.355 0.000 1.028 756 N CA 1.536 54.244 53.050 -0.571 0.000 0.877 756 N CB 0.545 38.497 38.487 -0.892 0.000 1.064 756 N HN 0.522 nan 8.380 nan 0.000 0.434 757 V N -1.696 118.045 119.914 -0.289 0.000 3.159 757 V HA 0.350 4.468 4.120 -0.003 0.000 0.333 757 V C 0.206 176.193 176.094 -0.178 0.000 1.424 757 V CA -0.346 61.858 62.300 -0.160 0.000 1.125 757 V CB -0.615 31.185 31.823 -0.039 0.000 1.075 757 V HN 0.213 nan 8.190 nan 0.000 0.482 758 N N 1.685 120.216 118.700 -0.282 0.000 2.725 758 N HA -0.283 4.455 4.740 -0.003 0.000 0.251 758 N C 0.571 176.010 175.510 -0.118 0.000 1.031 758 N CA 1.018 53.926 53.050 -0.237 0.000 0.720 758 N CB -1.471 36.904 38.487 -0.186 0.000 0.930 758 N HN 0.957 nan 8.380 nan 0.000 0.543 759 S N -2.798 112.832 115.700 -0.117 0.000 2.981 759 S HA -0.279 4.190 4.470 -0.003 0.000 0.274 759 S C 1.286 175.839 174.600 -0.078 0.000 1.297 759 S CA 1.014 59.156 58.200 -0.097 0.000 1.266 759 S CB -0.713 62.413 63.200 -0.122 0.000 1.542 759 S HN 0.590 nan 8.310 nan 0.000 0.674 760 R N -0.190 120.273 120.500 -0.062 0.000 2.120 760 R HA 0.169 4.507 4.340 -0.003 0.000 0.234 760 R C 0.886 177.181 176.300 -0.008 0.000 1.123 760 R CA 1.226 57.308 56.100 -0.029 0.000 0.975 760 R CB -0.361 29.925 30.300 -0.022 0.000 0.866 760 R HN 0.597 nan 8.270 nan 0.000 0.446 761 M N -0.672 118.921 119.600 -0.013 0.000 2.622 761 M HA 0.340 4.818 4.480 -0.003 0.000 0.276 761 M C -1.032 175.249 176.300 -0.030 0.000 1.265 761 M CA -0.722 54.587 55.300 0.015 0.000 0.850 761 M CB 2.674 35.307 32.600 0.055 0.000 1.720 761 M HN -0.263 nan 8.290 nan 0.000 0.465 762 L N 1.895 123.087 121.223 -0.052 0.000 2.295 762 L HA 0.229 4.567 4.340 -0.003 0.000 0.288 762 L C -0.974 175.722 176.870 -0.290 0.000 1.079 762 L CA -0.255 54.410 54.840 -0.290 0.000 0.830 762 L CB -0.098 41.660 42.059 -0.500 0.000 1.200 762 L HN 0.574 nan 8.230 nan 0.000 0.438 763 Y N 3.934 124.013 120.300 -0.369 0.000 2.667 763 Y HA 0.143 4.691 4.550 -0.004 0.000 0.340 763 Y C 0.786 176.524 175.900 -0.269 0.000 1.303 763 Y CA -0.325 57.632 58.100 -0.237 0.000 1.769 763 Y CB -0.189 38.148 38.460 -0.205 0.000 1.804 763 Y HN 0.459 nan 8.280 nan 0.000 0.451 764 F N 1.998 121.883 119.950 -0.108 0.000 2.102 764 F HA 0.017 4.542 4.527 -0.004 0.000 0.298 764 F C 1.504 177.257 175.800 -0.079 0.000 1.105 764 F CA 1.324 59.247 58.000 -0.128 0.000 1.239 764 F CB -0.326 38.515 39.000 -0.266 0.000 0.991 764 F HN 0.391 nan 8.300 nan 0.000 0.474 765 A N -1.893 120.917 122.820 -0.016 0.000 2.609 765 A HA 0.528 4.846 4.320 -0.003 0.000 0.291 765 A C -2.127 175.213 177.584 -0.407 0.000 1.096 765 A CA -1.070 50.920 52.037 -0.078 0.000 0.684 765 A CB 0.370 19.361 19.000 -0.016 0.000 1.282 765 A HN -0.139 nan 8.150 nan 0.000 0.412 766 P HA -0.107 nan 4.420 nan 0.000 0.219 766 P C 0.284 177.449 177.300 -0.227 0.000 1.146 766 P CA 1.803 64.728 63.100 -0.291 0.000 0.808 766 P CB 0.118 31.820 31.700 0.004 0.000 0.779 767 D N -1.808 118.520 120.400 -0.119 0.000 2.424 767 D HA 0.128 4.767 4.640 -0.003 0.000 0.220 767 D C 0.059 176.371 176.300 0.020 0.000 1.150 767 D CA -0.146 53.838 54.000 -0.026 0.000 0.831 767 D CB -0.096 40.718 40.800 0.023 0.000 0.981 767 D HN 0.099 nan 8.370 nan 0.000 0.500 768 L N 1.008 122.199 121.223 -0.053 0.000 2.420 768 L HA 0.255 4.593 4.340 -0.003 0.000 0.260 768 L C -1.670 175.256 176.870 0.092 0.000 1.508 768 L CA -0.555 54.298 54.840 0.021 0.000 0.835 768 L CB 1.474 43.522 42.059 -0.017 0.000 1.018 768 L HN -0.210 nan 8.230 nan 0.000 0.520 769 V N 3.040 122.999 119.914 0.075 0.000 2.347 769 V HA 0.427 4.545 4.120 -0.003 0.000 0.280 769 V C -0.129 176.167 176.094 0.336 0.000 1.021 769 V CA -0.412 61.940 62.300 0.087 0.000 0.847 769 V CB 1.139 32.912 31.823 -0.084 0.000 0.990 769 V HN 0.265 nan 8.190 nan 0.000 0.444 770 F N 5.202 125.213 119.950 0.100 0.000 2.420 770 F HA 0.425 4.950 4.527 -0.003 0.000 0.352 770 F C 0.717 176.561 175.800 0.074 0.000 1.108 770 F CA -0.993 57.078 58.000 0.117 0.000 1.162 770 F CB 0.941 40.084 39.000 0.238 0.000 1.118 770 F HN 0.685 nan 8.300 nan 0.000 0.510 771 N N 1.511 120.308 118.700 0.161 0.000 2.563 771 N HA 0.225 4.964 4.740 -0.003 0.000 0.288 771 N C 0.664 176.264 175.510 0.150 0.000 1.246 771 N CA -0.642 52.487 53.050 0.133 0.000 0.946 771 N CB 0.392 38.942 38.487 0.104 0.000 1.213 771 N HN 0.359 nan 8.380 nan 0.000 0.578 772 E N -0.672 119.630 120.200 0.170 0.000 2.097 772 E HA -0.246 4.103 4.350 -0.003 0.000 0.196 772 E C 1.274 178.033 176.600 0.265 0.000 1.000 772 E CA 1.370 57.917 56.400 0.244 0.000 0.804 772 E CB -0.478 29.369 29.700 0.245 0.000 0.740 772 E HN 0.644 nan 8.360 nan 0.000 0.454 773 Y N 1.664 122.013 120.300 0.082 0.000 2.145 773 Y HA -0.187 4.361 4.550 -0.003 0.000 0.286 773 Y C 2.370 178.285 175.900 0.025 0.000 1.145 773 Y CA 1.758 59.889 58.100 0.052 0.000 1.148 773 Y CB -0.086 38.376 38.460 0.003 0.000 0.981 773 Y HN -0.102 nan 8.280 nan 0.000 0.507 774 R N -0.820 119.600 120.500 -0.133 0.000 2.115 774 R HA -0.123 4.215 4.340 -0.003 0.000 0.226 774 R C 2.324 178.386 176.300 -0.395 0.000 1.100 774 R CA 1.548 57.342 56.100 -0.511 0.000 0.980 774 R CB -0.276 29.433 30.300 -0.985 0.000 0.875 774 R HN 0.408 nan 8.270 nan 0.000 0.445 775 M N -0.608 118.986 119.600 -0.010 0.000 2.213 775 M HA -0.204 4.274 4.480 -0.003 0.000 0.263 775 M C 2.292 178.760 176.300 0.280 0.000 1.062 775 M CA 1.424 56.873 55.300 0.248 0.000 1.105 775 M CB -0.307 32.411 32.600 0.197 0.000 1.385 775 M HN 0.274 nan 8.290 nan 0.000 0.417 776 H N 0.406 119.566 119.070 0.150 0.000 2.415 776 H HA -0.007 4.547 4.556 -0.003 0.000 0.297 776 H C 1.642 176.930 175.328 -0.067 0.000 1.048 776 H CA 0.961 57.055 56.048 0.077 0.000 1.365 776 H CB 0.346 30.090 29.762 -0.031 0.000 1.421 776 H HN 0.114 nan 8.280 nan 0.000 0.533 777 K N 0.931 121.242 120.400 -0.150 0.000 2.211 777 K HA -0.066 4.253 4.320 -0.003 0.000 0.203 777 K C 2.169 178.783 176.600 0.024 0.000 1.050 777 K CA 1.035 57.223 56.287 -0.166 0.000 0.945 777 K CB -0.234 32.076 32.500 -0.316 0.000 0.732 777 K HN 0.380 nan 8.250 nan 0.000 0.451 778 S N 0.425 116.162 115.700 0.062 0.000 2.515 778 S HA -0.025 4.443 4.470 -0.003 0.000 0.231 778 S C 0.630 175.464 174.600 0.390 0.000 0.987 778 S CA 0.131 58.495 58.200 0.273 0.000 0.936 778 S CB -0.203 63.167 63.200 0.284 0.000 0.766 778 S HN 0.301 nan 8.310 nan 0.000 0.528 779 R N 0.006 120.583 120.500 0.129 0.000 3.878 779 R HA -0.151 4.187 4.340 -0.003 0.000 0.330 779 R C -0.092 176.276 176.300 0.114 0.000 1.186 779 R CA 1.431 57.566 56.100 0.059 0.000 0.885 779 R CB -2.535 27.755 30.300 -0.016 0.000 1.377 779 R HN 0.788 nan 8.270 nan 0.000 0.523 780 M N -3.642 115.957 119.600 -0.002 0.000 3.404 780 M HA 0.222 4.700 4.480 -0.003 0.000 0.398 780 M C 0.499 176.791 176.300 -0.013 0.000 1.599 780 M CA -0.535 54.652 55.300 -0.188 0.000 0.696 780 M CB 0.317 32.499 32.600 -0.697 0.000 1.427 780 M HN 0.032 nan 8.290 nan 0.000 0.502 781 Y N 2.518 122.805 120.300 -0.022 0.000 2.128 781 Y HA -0.258 4.290 4.550 -0.003 0.000 0.284 781 Y C 2.645 178.571 175.900 0.043 0.000 1.154 781 Y CA 2.903 61.029 58.100 0.042 0.000 1.149 781 Y CB 0.058 38.558 38.460 0.067 0.000 0.976 781 Y HN 0.652 nan 8.280 nan 0.000 0.505 782 S N -0.276 115.557 115.700 0.222 0.000 2.370 782 S HA -0.298 4.170 4.470 -0.003 0.000 0.226 782 S C 1.753 176.364 174.600 0.017 0.000 1.033 782 S CA 1.585 59.867 58.200 0.137 0.000 1.011 782 S CB -0.734 62.551 63.200 0.141 0.000 0.852 782 S HN 0.579 nan 8.310 nan 0.000 0.457 783 Q N 0.524 120.314 119.800 -0.016 0.000 2.119 783 Q HA 0.076 4.414 4.340 -0.003 0.000 0.201 783 Q C 2.458 178.425 176.000 -0.055 0.000 0.972 783 Q CA 1.536 57.313 55.803 -0.043 0.000 0.847 783 Q CB -0.964 27.716 28.738 -0.097 0.000 0.903 783 Q HN 0.674 nan 8.270 nan 0.000 0.433 784 C N -0.681 118.569 119.300 -0.083 0.000 2.425 784 C HA -0.069 4.389 4.460 -0.003 0.000 0.277 784 C C 2.556 177.469 174.990 -0.128 0.000 1.280 784 C CA 0.416 59.384 59.018 -0.083 0.000 1.744 784 C CB -0.735 26.963 27.740 -0.069 0.000 1.989 784 C HN 0.348 nan 8.230 nan 0.000 0.491 785 V N 0.958 120.756 119.914 -0.194 0.000 2.343 785 V HA -0.229 3.889 4.120 -0.003 0.000 0.247 785 V C 2.576 178.666 176.094 -0.006 0.000 1.051 785 V CA 1.859 64.082 62.300 -0.129 0.000 1.036 785 V CB -0.643 31.125 31.823 -0.092 0.000 0.654 785 V HN 0.519 nan 8.190 nan 0.000 0.451 786 R N -0.628 119.869 120.500 -0.005 0.000 2.081 786 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 786 R C 2.341 178.665 176.300 0.039 0.000 1.131 786 R CA 1.615 57.725 56.100 0.017 0.000 0.960 786 R CB -0.387 29.908 30.300 -0.008 0.000 0.856 786 R HN 0.442 nan 8.270 nan 0.000 0.436 787 M N -0.135 119.468 119.600 0.005 0.000 2.159 787 M HA -0.160 4.318 4.480 -0.003 0.000 0.263 787 M C 2.465 178.755 176.300 -0.017 0.000 1.063 787 M CA 1.501 56.800 55.300 -0.003 0.000 1.110 787 M CB -0.296 32.280 32.600 -0.039 0.000 1.374 787 M HN 0.097 nan 8.290 nan 0.000 0.411 788 R N -0.601 119.880 120.500 -0.033 0.000 2.092 788 R HA -0.185 4.154 4.340 -0.003 0.000 0.231 788 R C 2.401 178.669 176.300 -0.054 0.000 1.119 788 R CA 1.320 57.387 56.100 -0.055 0.000 0.970 788 R CB -0.338 29.929 30.300 -0.055 0.000 0.864 788 R HN 0.437 nan 8.270 nan 0.000 0.440 789 H N 0.717 119.737 119.070 -0.083 0.000 2.299 789 H HA -0.150 4.404 4.556 -0.003 0.000 0.302 789 H C 2.018 177.247 175.328 -0.165 0.000 1.078 789 H CA 1.807 57.804 56.048 -0.086 0.000 1.323 789 H CB -0.151 29.631 29.762 0.034 0.000 1.381 789 H HN 0.236 nan 8.280 nan 0.000 0.498 790 L N 0.637 121.932 121.223 0.121 0.000 2.013 790 L HA -0.182 4.156 4.340 -0.003 0.000 0.212 790 L C 2.804 179.591 176.870 -0.137 0.000 1.073 790 L CA 2.363 57.207 54.840 0.007 0.000 0.753 790 L CB -1.293 40.802 42.059 0.060 0.000 0.890 790 L HN 0.223 nan 8.230 nan 0.000 0.432 791 S N -1.131 114.552 115.700 -0.029 0.000 2.374 791 S HA -0.284 4.184 4.470 -0.003 0.000 0.227 791 S C 1.944 176.456 174.600 -0.148 0.000 1.037 791 S CA 1.801 60.044 58.200 0.072 0.000 1.024 791 S CB -0.310 62.876 63.200 -0.023 0.000 0.861 791 S HN 0.754 nan 8.310 nan 0.000 0.456 792 Q N 0.033 119.541 119.800 -0.486 0.000 2.172 792 Q HA -0.035 4.303 4.340 -0.003 0.000 0.200 792 Q C 2.189 177.465 176.000 -1.207 0.000 0.964 792 Q CA 1.060 56.255 55.803 -1.012 0.000 0.855 792 Q CB -0.143 27.645 28.738 -1.583 0.000 0.918 792 Q HN 0.547 nan 8.270 nan 0.000 0.444 793 E N 0.433 120.161 120.200 -0.787 0.000 2.118 793 E HA -0.179 4.170 4.350 -0.003 0.000 0.195 793 E C 1.707 178.047 176.600 -0.433 0.000 0.992 793 E CA 1.002 57.167 56.400 -0.392 0.000 0.804 793 E CB -0.178 29.370 29.700 -0.253 0.000 0.741 793 E HN 0.350 nan 8.360 nan 0.000 0.458 794 F N 0.605 120.266 119.950 -0.481 0.000 2.161 794 F HA -0.125 4.400 4.527 -0.003 0.000 0.300 794 F C 2.478 177.647 175.800 -1.051 0.000 1.089 794 F CA 1.423 59.005 58.000 -0.697 0.000 1.282 794 F CB -0.780 37.669 39.000 -0.918 0.000 1.010 794 F HN 0.085 nan 8.300 nan 0.000 0.485 795 G N -1.275 107.008 108.800 -0.862 0.000 2.408 795 G HA2 -0.160 3.799 3.960 -0.003 0.000 0.213 795 G HA3 -0.160 3.799 3.960 -0.003 0.000 0.213 795 G C 1.392 176.244 174.900 -0.079 0.000 1.177 795 G CA 0.297 45.126 45.100 -0.451 0.000 0.802 795 G HN 0.219 nan 8.290 nan 0.000 0.533 796 W N 1.011 122.234 121.300 -0.127 0.000 2.338 796 W HA 0.068 4.726 4.660 -0.003 0.000 0.304 796 W C 2.280 178.764 176.519 -0.059 0.000 1.212 796 W CA 0.473 57.771 57.345 -0.079 0.000 1.264 796 W CB -1.063 28.340 29.460 -0.095 0.000 1.142 796 W HN 0.134 nan 8.180 nan 0.000 0.512 797 L N -0.152 121.153 121.223 0.136 0.000 2.591 797 L HA 0.044 4.383 4.340 -0.003 0.000 0.228 797 L C 0.895 177.811 176.870 0.077 0.000 1.133 797 L CA 0.368 55.259 54.840 0.086 0.000 0.880 797 L CB -0.730 41.355 42.059 0.043 0.000 1.033 797 L HN 0.002 nan 8.230 nan 0.000 0.450 798 Q N 1.040 120.875 119.800 0.059 0.000 2.463 798 Q HA -0.196 4.142 4.340 -0.003 0.000 0.299 798 Q C -0.334 175.752 176.000 0.144 0.000 1.353 798 Q CA 0.066 55.929 55.803 0.099 0.000 0.828 798 Q CB -0.842 27.965 28.738 0.115 0.000 1.157 798 Q HN 0.282 nan 8.270 nan 0.000 0.436 799 I N 1.625 122.289 120.570 0.157 0.000 2.668 799 I HA -0.018 4.150 4.170 -0.003 0.000 0.285 799 I C 1.594 177.946 176.117 0.392 0.000 1.168 799 I CA 1.013 62.481 61.300 0.281 0.000 1.424 799 I CB -0.051 38.218 38.000 0.448 0.000 1.377 799 I HN 0.234 nan 8.210 nan 0.000 0.560 800 T N 4.547 119.271 114.554 0.283 0.000 2.904 800 T HA 0.283 4.631 4.350 -0.003 0.000 0.290 800 T C -1.734 173.105 174.700 0.232 0.000 1.018 800 T CA -1.646 60.624 62.100 0.284 0.000 1.075 800 T CB 1.403 70.383 68.868 0.187 0.000 0.986 800 T HN 0.311 nan 8.240 nan 0.000 0.523 801 P HA -0.127 nan 4.420 nan 0.000 0.216 801 P C 1.439 178.768 177.300 0.047 0.000 1.150 801 P CA 1.122 64.315 63.100 0.155 0.000 0.843 801 P CB 0.053 31.917 31.700 0.273 0.000 0.787 802 Q N -0.567 119.286 119.800 0.089 0.000 2.123 802 Q HA -0.106 4.233 4.340 -0.003 0.000 0.199 802 Q C 2.028 178.070 176.000 0.071 0.000 0.966 802 Q CA 1.341 57.189 55.803 0.075 0.000 0.845 802 Q CB -0.764 28.030 28.738 0.093 0.000 0.907 802 Q HN 0.411 nan 8.270 nan 0.000 0.439 803 E N -0.374 119.880 120.200 0.090 0.000 2.106 803 E HA -0.152 4.196 4.350 -0.003 0.000 0.192 803 E C 1.563 178.217 176.600 0.092 0.000 0.984 803 E CA 0.755 57.221 56.400 0.110 0.000 0.806 803 E CB -0.200 29.583 29.700 0.138 0.000 0.750 803 E HN 0.305 nan 8.360 nan 0.000 0.458 804 F N 1.874 121.715 119.950 -0.182 0.000 2.069 804 F HA -0.201 4.324 4.527 -0.003 0.000 0.298 804 F C 1.859 177.575 175.800 -0.141 0.000 1.113 804 F CA 1.374 59.167 58.000 -0.345 0.000 1.214 804 F CB -0.332 37.853 39.000 -1.359 0.000 0.978 804 F HN -0.103 nan 8.300 nan 0.000 0.474 805 L N -0.494 120.482 121.223 -0.412 0.000 2.012 805 L HA -0.307 4.031 4.340 -0.003 0.000 0.210 805 L C 2.874 179.670 176.870 -0.124 0.000 1.073 805 L CA 1.692 56.320 54.840 -0.352 0.000 0.748 805 L CB -1.219 40.780 42.059 -0.101 0.000 0.891 805 L HN 0.433 nan 8.230 nan 0.000 0.431 806 C N -0.116 119.202 119.300 0.030 0.000 2.457 806 C HA -0.116 4.342 4.460 -0.003 0.000 0.278 806 C C 2.917 178.020 174.990 0.188 0.000 1.309 806 C CA 0.502 59.646 59.018 0.211 0.000 1.735 806 C CB -0.471 27.441 27.740 0.287 0.000 1.992 806 C HN 0.431 nan 8.230 nan 0.000 0.493 807 M N 0.203 119.861 119.600 0.097 0.000 2.117 807 M HA -0.154 4.324 4.480 -0.003 0.000 0.262 807 M C 2.327 178.597 176.300 -0.051 0.000 1.065 807 M CA 1.907 57.241 55.300 0.057 0.000 1.114 807 M CB -0.566 32.126 32.600 0.154 0.000 1.361 807 M HN 0.385 nan 8.290 nan 0.000 0.408 808 K N 0.508 120.876 120.400 -0.054 0.000 2.057 808 K HA -0.134 4.184 4.320 -0.003 0.000 0.207 808 K C 1.919 178.571 176.600 0.087 0.000 1.049 808 K CA 1.482 57.717 56.287 -0.088 0.000 0.931 808 K CB -0.094 32.200 32.500 -0.343 0.000 0.714 808 K HN 0.268 nan 8.250 nan 0.000 0.440 809 A N 1.075 124.040 122.820 0.241 0.000 1.908 809 A HA -0.167 4.151 4.320 -0.003 0.000 0.218 809 A C 2.011 179.663 177.584 0.114 0.000 1.181 809 A CA 1.380 53.614 52.037 0.328 0.000 0.627 809 A CB -0.672 18.610 19.000 0.470 0.000 0.818 809 A HN 0.371 nan 8.150 nan 0.000 0.445 810 L N -0.286 121.064 121.223 0.211 0.000 2.191 810 L HA -0.055 4.283 4.340 -0.003 0.000 0.212 810 L C 2.158 179.072 176.870 0.074 0.000 1.103 810 L CA 1.306 56.278 54.840 0.220 0.000 0.769 810 L CB -0.511 41.703 42.059 0.259 0.000 0.908 810 L HN 0.417 nan 8.230 nan 0.000 0.438 811 L N -1.522 119.679 121.223 -0.036 0.000 2.201 811 L HA -0.187 4.152 4.340 -0.003 0.000 0.212 811 L C 2.256 179.077 176.870 -0.082 0.000 1.105 811 L CA 0.535 55.319 54.840 -0.092 0.000 0.775 811 L CB -0.415 41.531 42.059 -0.187 0.000 0.913 811 L HN 0.329 nan 8.230 nan 0.000 0.440 812 L N -0.936 120.170 121.223 -0.194 0.000 2.291 812 L HA -0.089 4.249 4.340 -0.003 0.000 0.214 812 L C 0.939 177.565 176.870 -0.406 0.000 1.120 812 L CA 1.615 56.243 54.840 -0.352 0.000 0.799 812 L CB -0.173 41.501 42.059 -0.642 0.000 0.925 812 L HN 0.036 nan 8.230 nan 0.000 0.446 813 F N -1.558 118.440 119.950 0.079 0.000 2.850 813 F HA 0.352 4.877 4.527 -0.003 0.000 0.306 813 F C 1.460 177.390 175.800 0.218 0.000 1.162 813 F CA -0.255 57.830 58.000 0.141 0.000 1.327 813 F CB -0.419 38.418 39.000 -0.271 0.000 0.953 813 F HN -0.108 nan 8.300 nan 0.000 0.507 814 S N 0.707 116.540 115.700 0.222 0.000 2.593 814 S HA 0.398 4.867 4.470 -0.003 0.000 0.236 814 S C 0.080 174.689 174.600 0.015 0.000 0.991 814 S CA -0.083 58.170 58.200 0.088 0.000 0.963 814 S CB 0.185 63.372 63.200 -0.020 0.000 0.865 814 S HN 0.349 nan 8.310 nan 0.000 0.488 815 I N 2.099 122.719 120.570 0.083 0.000 2.627 815 I HA 0.487 4.655 4.170 -0.003 0.000 0.288 815 I C -1.812 174.282 176.117 -0.038 0.000 1.202 815 I CA -0.993 60.292 61.300 -0.024 0.000 1.050 815 I CB 1.279 39.255 38.000 -0.039 0.000 1.264 815 I HN 0.146 nan 8.210 nan 0.000 0.429 816 I N 5.430 125.896 120.570 -0.173 0.000 3.074 816 I HA 0.740 4.908 4.170 -0.003 0.000 0.310 816 I C -2.850 173.085 176.117 -0.304 0.000 1.153 816 I CA -2.390 58.757 61.300 -0.256 0.000 0.993 816 I CB 2.291 40.053 38.000 -0.397 0.000 1.237 816 I HN 0.224 nan 8.210 nan 0.000 0.443 817 P HA 0.040 nan 4.420 nan 0.000 0.275 817 P C 1.041 178.240 177.300 -0.168 0.000 1.227 817 P CA -0.252 62.702 63.100 -0.243 0.000 0.781 817 P CB 1.778 33.386 31.700 -0.153 0.000 0.906 818 V N -0.104 119.725 119.914 -0.142 0.000 2.469 818 V HA -0.192 3.926 4.120 -0.003 0.000 0.251 818 V C 1.271 177.314 176.094 -0.084 0.000 1.064 818 V CA 1.916 64.155 62.300 -0.102 0.000 1.066 818 V CB -1.514 30.260 31.823 -0.082 0.000 0.667 818 V HN 0.307 nan 8.190 nan 0.000 0.461 819 D N 1.363 121.714 120.400 -0.080 0.000 2.352 819 D HA 0.342 4.980 4.640 -0.003 0.000 0.232 819 D C 1.230 177.491 176.300 -0.066 0.000 1.055 819 D CA 1.196 55.158 54.000 -0.062 0.000 0.891 819 D CB -0.178 40.592 40.800 -0.051 0.000 0.897 819 D HN 0.916 nan 8.370 nan 0.000 0.529 820 G N -0.209 108.538 108.800 -0.089 0.000 2.846 820 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.660 820 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.660 820 G C -0.288 174.557 174.900 -0.092 0.000 1.464 820 G CA -0.655 44.385 45.100 -0.100 0.000 0.891 820 G HN 0.227 nan 8.290 nan 0.000 0.552 821 L N -0.168 120.991 121.223 -0.106 0.000 2.472 821 L HA 0.522 4.860 4.340 -0.003 0.000 0.256 821 L C 1.993 178.829 176.870 -0.056 0.000 1.111 821 L CA -0.542 54.253 54.840 -0.074 0.000 0.800 821 L CB 0.722 42.726 42.059 -0.092 0.000 1.286 821 L HN 0.743 nan 8.230 nan 0.000 0.479 822 K N 0.481 120.836 120.400 -0.075 0.000 2.009 822 K HA -0.126 4.192 4.320 -0.003 0.000 0.210 822 K C 0.733 177.293 176.600 -0.067 0.000 1.049 822 K CA 1.485 57.683 56.287 -0.148 0.000 0.929 822 K CB 0.012 32.279 32.500 -0.388 0.000 0.714 822 K HN 0.411 nan 8.250 nan 0.000 0.440 823 N N 0.373 119.088 118.700 0.026 0.000 2.841 823 N HA 0.033 4.771 4.740 -0.003 0.000 0.257 823 N C -0.077 175.534 175.510 0.168 0.000 1.396 823 N CA -0.032 53.103 53.050 0.142 0.000 0.823 823 N CB 1.096 39.773 38.487 0.317 0.000 1.162 823 N HN 0.066 nan 8.380 nan 0.000 0.503 824 Q N 1.774 121.623 119.800 0.082 0.000 2.135 824 Q HA -0.069 4.269 4.340 -0.003 0.000 0.204 824 Q C 1.389 177.469 176.000 0.133 0.000 0.981 824 Q CA 1.704 57.558 55.803 0.084 0.000 0.856 824 Q CB 0.242 28.987 28.738 0.011 0.000 0.902 824 Q HN 0.290 nan 8.270 nan 0.000 0.425 825 K N -0.542 119.884 120.400 0.042 0.000 2.032 825 K HA -0.140 4.178 4.320 -0.003 0.000 0.209 825 K C 1.944 178.509 176.600 -0.059 0.000 1.048 825 K CA 1.306 57.560 56.287 -0.056 0.000 0.927 825 K CB -0.508 31.877 32.500 -0.192 0.000 0.712 825 K HN 0.276 nan 8.250 nan 0.000 0.441 826 F N 0.074 120.051 119.950 0.046 0.000 2.171 826 F HA -0.173 4.352 4.527 -0.003 0.000 0.300 826 F C 2.257 178.060 175.800 0.004 0.000 1.090 826 F CA 0.950 58.959 58.000 0.015 0.000 1.293 826 F CB -0.619 38.390 39.000 0.015 0.000 1.013 826 F HN 0.012 nan 8.300 nan 0.000 0.486 827 F N 1.180 121.194 119.950 0.107 0.000 2.113 827 F HA -0.180 4.345 4.527 -0.003 0.000 0.297 827 F C 2.144 177.917 175.800 -0.044 0.000 1.103 827 F CA 1.635 59.643 58.000 0.014 0.000 1.248 827 F CB -0.545 38.484 39.000 0.050 0.000 0.999 827 F HN -0.156 nan 8.300 nan 0.000 0.475 828 D N 0.405 120.920 120.400 0.192 0.000 2.123 828 D HA -0.231 4.407 4.640 -0.003 0.000 0.196 828 D C 2.141 178.383 176.300 -0.096 0.000 0.992 828 D CA 1.591 55.628 54.000 0.061 0.000 0.833 828 D CB -0.527 40.327 40.800 0.091 0.000 0.954 828 D HN 0.557 nan 8.370 nan 0.000 0.455 829 E N -0.075 120.074 120.200 -0.085 0.000 2.077 829 E HA -0.170 4.179 4.350 -0.003 0.000 0.193 829 E C 2.080 178.595 176.600 -0.143 0.000 0.989 829 E CA 0.458 56.803 56.400 -0.093 0.000 0.800 829 E CB -0.029 29.634 29.700 -0.062 0.000 0.746 829 E HN 0.038 nan 8.360 nan 0.000 0.452 830 L N 1.614 122.696 121.223 -0.236 0.000 1.994 830 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 830 L C 2.581 179.185 176.870 -0.443 0.000 1.071 830 L CA 1.890 56.513 54.840 -0.362 0.000 0.745 830 L CB -0.710 40.977 42.059 -0.621 0.000 0.892 830 L HN 0.066 nan 8.230 nan 0.000 0.431 831 R N -0.775 119.328 120.500 -0.662 0.000 2.091 831 R HA -0.238 4.100 4.340 -0.003 0.000 0.238 831 R C 2.389 178.622 176.300 -0.112 0.000 1.136 831 R CA 2.184 58.017 56.100 -0.444 0.000 0.959 831 R CB -0.432 29.582 30.300 -0.476 0.000 0.856 831 R HN 0.473 nan 8.270 nan 0.000 0.437 832 M N 0.730 120.265 119.600 -0.109 0.000 2.108 832 M HA -0.195 4.283 4.480 -0.003 0.000 0.261 832 M C 1.309 177.586 176.300 -0.037 0.000 1.066 832 M CA 1.865 57.142 55.300 -0.037 0.000 1.107 832 M CB -0.210 32.361 32.600 -0.049 0.000 1.356 832 M HN 0.165 nan 8.290 nan 0.000 0.406 833 N N -0.378 118.277 118.700 -0.074 0.000 2.223 833 N HA -0.154 4.585 4.740 -0.003 0.000 0.185 833 N C 1.400 176.774 175.510 -0.227 0.000 1.016 833 N CA 1.423 54.383 53.050 -0.151 0.000 0.863 833 N CB -0.458 37.925 38.487 -0.174 0.000 0.983 833 N HN 0.512 nan 8.380 nan 0.000 0.429 834 Y N 1.018 121.227 120.300 -0.151 0.000 2.373 834 Y HA 0.126 4.674 4.550 -0.003 0.000 0.293 834 Y C 2.226 178.139 175.900 0.022 0.000 1.129 834 Y CA 0.389 58.457 58.100 -0.053 0.000 1.226 834 Y CB -0.109 38.421 38.460 0.116 0.000 1.000 834 Y HN 0.022 nan 8.280 nan 0.000 0.549 835 I N -0.157 120.517 120.570 0.173 0.000 2.286 835 I HA -0.277 3.891 4.170 -0.003 0.000 0.245 835 I C 2.466 178.644 176.117 0.101 0.000 1.104 835 I CA 1.254 62.688 61.300 0.224 0.000 1.397 835 I CB -0.314 37.854 38.000 0.279 0.000 1.072 835 I HN 0.103 nan 8.210 nan 0.000 0.417 836 K N 1.123 121.512 120.400 -0.018 0.000 2.063 836 K HA -0.227 4.091 4.320 -0.003 0.000 0.208 836 K C 1.992 178.513 176.600 -0.132 0.000 1.048 836 K CA 1.523 57.754 56.287 -0.093 0.000 0.928 836 K CB 0.052 32.469 32.500 -0.138 0.000 0.713 836 K HN 0.162 nan 8.250 nan 0.000 0.442 837 E N 0.887 120.940 120.200 -0.245 0.000 2.077 837 E HA -0.187 4.161 4.350 -0.003 0.000 0.193 837 E C 2.019 178.592 176.600 -0.046 0.000 0.989 837 E CA 0.804 57.016 56.400 -0.313 0.000 0.800 837 E CB -0.321 28.848 29.700 -0.886 0.000 0.746 837 E HN 0.286 nan 8.360 nan 0.000 0.452 838 L N 1.645 122.904 121.223 0.061 0.000 2.083 838 L HA -0.173 4.165 4.340 -0.003 0.000 0.209 838 L C 1.812 178.774 176.870 0.153 0.000 1.083 838 L CA 1.930 56.864 54.840 0.158 0.000 0.752 838 L CB -0.494 41.694 42.059 0.215 0.000 0.899 838 L HN -0.043 nan 8.230 nan 0.000 0.433 839 D N -0.615 119.849 120.400 0.106 0.000 2.144 839 D HA -0.217 4.421 4.640 -0.003 0.000 0.199 839 D C 2.294 178.599 176.300 0.008 0.000 0.984 839 D CA 1.479 55.494 54.000 0.026 0.000 0.834 839 D CB 0.025 40.749 40.800 -0.126 0.000 0.955 839 D HN 0.532 nan 8.370 nan 0.000 0.465 840 R N -0.001 120.495 120.500 -0.006 0.000 2.193 840 R HA 0.102 4.440 4.340 -0.003 0.000 0.213 840 R C 2.146 178.467 176.300 0.035 0.000 1.055 840 R CA 0.713 56.811 56.100 -0.003 0.000 0.995 840 R CB -0.506 29.775 30.300 -0.031 0.000 0.893 840 R HN 0.219 nan 8.270 nan 0.000 0.459 841 I N 1.114 121.723 120.570 0.065 0.000 2.546 841 I HA -0.156 4.012 4.170 -0.003 0.000 0.255 841 I C 2.056 178.226 176.117 0.088 0.000 1.163 841 I CA 1.156 62.510 61.300 0.090 0.000 1.457 841 I CB -0.108 37.966 38.000 0.123 0.000 1.092 841 I HN 0.155 nan 8.210 nan 0.000 0.434 842 I N 0.676 121.301 120.570 0.092 0.000 2.617 842 I HA -0.123 4.045 4.170 -0.003 0.000 0.256 842 I C 2.135 178.294 176.117 0.069 0.000 1.167 842 I CA 0.733 62.090 61.300 0.096 0.000 1.469 842 I CB -0.196 37.882 38.000 0.129 0.000 1.098 842 I HN 0.114 nan 8.210 nan 0.000 0.436 843 A N -0.764 122.084 122.820 0.047 0.000 2.415 843 A HA 0.019 4.337 4.320 -0.003 0.000 0.248 843 A C 1.968 179.570 177.584 0.031 0.000 1.299 843 A CA -0.126 51.930 52.037 0.031 0.000 0.899 843 A CB -0.753 18.253 19.000 0.010 0.000 0.997 843 A HN 0.547 nan 8.150 nan 0.000 0.506 844 C N -0.381 118.944 119.300 0.041 0.000 2.541 844 C HA 0.009 4.467 4.460 -0.003 0.000 0.282 844 C C 2.438 177.451 174.990 0.037 0.000 1.263 844 C CA 1.371 60.413 59.018 0.040 0.000 1.709 844 C CB -0.347 27.423 27.740 0.051 0.000 2.097 844 C HN 0.513 nan 8.230 nan 0.000 0.480 845 K N 0.388 120.815 120.400 0.044 0.000 2.242 845 K HA 0.144 4.462 4.320 -0.003 0.000 0.200 845 K C 0.904 177.527 176.600 0.037 0.000 1.050 845 K CA 0.332 56.643 56.287 0.041 0.000 0.981 845 K CB -0.299 32.229 32.500 0.047 0.000 0.795 845 K HN 0.581 nan 8.250 nan 0.000 0.477 846 R N 1.360 121.885 120.500 0.041 0.000 2.442 846 R HA 0.068 4.407 4.340 -0.003 0.000 0.291 846 R C 0.908 177.225 176.300 0.028 0.000 1.069 846 R CA 0.335 56.458 56.100 0.038 0.000 1.022 846 R CB 0.516 30.843 30.300 0.045 0.000 0.976 846 R HN -0.052 nan 8.270 nan 0.000 0.443 847 K N 1.731 122.146 120.400 0.024 0.000 2.506 847 K HA 0.080 4.398 4.320 -0.003 0.000 0.204 847 K C -0.571 176.038 176.600 0.015 0.000 1.045 847 K CA -0.131 56.167 56.287 0.018 0.000 1.074 847 K CB 0.378 32.888 32.500 0.016 0.000 0.842 847 K HN 0.393 nan 8.250 nan 0.000 0.514 848 N N 0.573 119.285 118.700 0.019 0.000 2.284 848 N HA 0.250 4.988 4.740 -0.003 0.000 0.300 848 N C -1.908 173.613 175.510 0.018 0.000 1.047 848 N CA -2.062 50.999 53.050 0.017 0.000 0.821 848 N CB 1.845 40.344 38.487 0.020 0.000 1.337 848 N HN -0.209 nan 8.380 nan 0.000 0.482 849 P HA -0.102 nan 4.420 nan 0.000 0.214 849 P C 0.790 178.102 177.300 0.020 0.000 1.162 849 P CA 1.552 64.658 63.100 0.010 0.000 0.879 849 P CB 0.031 31.733 31.700 0.003 0.000 0.786 850 T N -0.248 114.317 114.554 0.019 0.000 2.977 850 T HA -0.096 4.252 4.350 -0.003 0.000 0.271 850 T C 2.095 176.817 174.700 0.037 0.000 1.105 850 T CA 1.590 63.704 62.100 0.023 0.000 1.116 850 T CB -0.587 68.289 68.868 0.013 0.000 0.878 850 T HN 0.211 nan 8.240 nan 0.000 0.509 851 S N -0.177 115.546 115.700 0.039 0.000 2.336 851 S HA -0.101 4.368 4.470 -0.003 0.000 0.216 851 S C 2.379 177.021 174.600 0.070 0.000 1.032 851 S CA 1.005 59.235 58.200 0.051 0.000 0.973 851 S CB -0.750 62.476 63.200 0.043 0.000 0.888 851 S HN 0.661 nan 8.310 nan 0.000 0.455 852 C N 1.101 120.439 119.300 0.063 0.000 2.413 852 C HA -0.005 4.453 4.460 -0.003 0.000 0.276 852 C C 3.236 178.297 174.990 0.118 0.000 1.248 852 C CA 1.238 60.303 59.018 0.078 0.000 1.742 852 C CB -1.595 26.169 27.740 0.039 0.000 2.017 852 C HN 0.736 nan 8.230 nan 0.000 0.481 853 S N 0.185 115.941 115.700 0.094 0.000 2.370 853 S HA -0.214 4.254 4.470 -0.003 0.000 0.226 853 S C 2.251 176.969 174.600 0.196 0.000 1.033 853 S CA 1.574 59.852 58.200 0.131 0.000 1.011 853 S CB -0.455 62.788 63.200 0.073 0.000 0.852 853 S HN 0.644 nan 8.310 nan 0.000 0.457 854 R N 0.276 120.862 120.500 0.142 0.000 2.073 854 R HA -0.076 4.262 4.340 -0.003 0.000 0.234 854 R C 2.460 178.885 176.300 0.209 0.000 1.134 854 R CA 1.569 57.764 56.100 0.158 0.000 0.952 854 R CB -0.394 29.965 30.300 0.098 0.000 0.850 854 R HN 0.242 nan 8.270 nan 0.000 0.433 855 R N 0.268 120.872 120.500 0.173 0.000 2.073 855 R HA -0.141 4.197 4.340 -0.003 0.000 0.234 855 R C 2.052 178.453 176.300 0.168 0.000 1.134 855 R CA 1.767 57.959 56.100 0.153 0.000 0.952 855 R CB -1.198 29.184 30.300 0.136 0.000 0.850 855 R HN 0.287 nan 8.270 nan 0.000 0.433 856 F N -0.062 119.928 119.950 0.067 0.000 2.126 856 F HA -0.228 4.297 4.527 -0.003 0.000 0.299 856 F C 1.931 177.757 175.800 0.042 0.000 1.096 856 F CA 1.720 59.736 58.000 0.027 0.000 1.255 856 F CB -0.709 38.311 39.000 0.034 0.000 0.997 856 F HN 0.178 nan 8.300 nan 0.000 0.479 857 Y N 1.248 121.598 120.300 0.082 0.000 2.128 857 Y HA -0.280 4.268 4.550 -0.003 0.000 0.284 857 Y C 2.484 178.351 175.900 -0.055 0.000 1.154 857 Y CA 2.321 60.441 58.100 0.033 0.000 1.149 857 Y CB -0.848 37.660 38.460 0.080 0.000 0.976 857 Y HN 0.217 nan 8.280 nan 0.000 0.505 858 Q N -0.212 119.543 119.800 -0.076 0.000 2.084 858 Q HA -0.191 4.147 4.340 -0.003 0.000 0.202 858 Q C 2.346 178.224 176.000 -0.203 0.000 0.978 858 Q CA 1.966 57.681 55.803 -0.148 0.000 0.844 858 Q CB -0.281 28.462 28.738 0.008 0.000 0.898 858 Q HN 0.512 nan 8.270 nan 0.000 0.426 859 L N 0.408 121.510 121.223 -0.202 0.000 2.056 859 L HA -0.147 4.191 4.340 -0.003 0.000 0.207 859 L C 2.781 179.430 176.870 -0.369 0.000 1.078 859 L CA 1.635 56.342 54.840 -0.223 0.000 0.749 859 L CB -1.109 40.840 42.059 -0.183 0.000 0.901 859 L HN 0.415 nan 8.230 nan 0.000 0.433 860 T N -2.969 111.206 114.554 -0.632 0.000 2.788 860 T HA -0.167 4.181 4.350 -0.003 0.000 0.268 860 T C 1.957 176.504 174.700 -0.256 0.000 1.044 860 T CA 0.708 62.319 62.100 -0.815 0.000 1.139 860 T CB -0.168 67.934 68.868 -1.277 0.000 0.867 860 T HN 0.073 nan 8.240 nan 0.000 0.454 861 K N 0.750 121.012 120.400 -0.230 0.000 2.057 861 K HA 0.084 4.402 4.320 -0.003 0.000 0.207 861 K C 2.262 178.806 176.600 -0.093 0.000 1.049 861 K CA 0.844 57.018 56.287 -0.189 0.000 0.931 861 K CB -0.823 31.394 32.500 -0.472 0.000 0.714 861 K HN 0.345 nan 8.250 nan 0.000 0.440 862 L N 1.367 122.516 121.223 -0.123 0.000 2.017 862 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 862 L C 2.144 178.991 176.870 -0.038 0.000 1.073 862 L CA 1.389 56.191 54.840 -0.065 0.000 0.745 862 L CB -0.491 41.526 42.059 -0.069 0.000 0.894 862 L HN 0.074 nan 8.230 nan 0.000 0.432 863 L N -0.674 120.498 121.223 -0.086 0.000 2.079 863 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 863 L C 2.204 179.069 176.870 -0.008 0.000 1.081 863 L CA 1.314 56.090 54.840 -0.106 0.000 0.752 863 L CB -0.796 41.213 42.059 -0.083 0.000 0.896 863 L HN 0.298 nan 8.230 nan 0.000 0.433 864 D N -0.453 120.008 120.400 0.102 0.000 2.144 864 D HA -0.156 4.482 4.640 -0.003 0.000 0.199 864 D C 2.380 178.791 176.300 0.185 0.000 0.984 864 D CA 1.643 55.772 54.000 0.215 0.000 0.834 864 D CB -0.126 40.897 40.800 0.373 0.000 0.955 864 D HN 0.331 nan 8.370 nan 0.000 0.465 865 S N -0.180 115.582 115.700 0.104 0.000 2.442 865 S HA -0.099 4.369 4.470 -0.003 0.000 0.236 865 S C 2.098 176.740 174.600 0.070 0.000 1.007 865 S CA 0.580 58.829 58.200 0.082 0.000 0.965 865 S CB -0.461 62.765 63.200 0.044 0.000 0.773 865 S HN 0.082 nan 8.310 nan 0.000 0.504 866 V N 1.676 121.618 119.914 0.046 0.000 2.515 866 V HA -0.127 3.991 4.120 -0.003 0.000 0.250 866 V C 2.957 179.059 176.094 0.014 0.000 1.058 866 V CA 1.599 63.920 62.300 0.035 0.000 1.064 866 V CB -0.754 31.053 31.823 -0.026 0.000 0.675 866 V HN 0.455 nan 8.190 nan 0.000 0.461 867 Q N -0.330 119.475 119.800 0.008 0.000 2.061 867 Q HA -0.162 4.176 4.340 -0.003 0.000 0.204 867 Q C 0.359 176.411 176.000 0.086 0.000 0.984 867 Q CA 2.074 57.876 55.803 -0.002 0.000 0.846 867 Q CB -1.963 26.683 28.738 -0.154 0.000 0.902 867 Q HN 0.508 nan 8.270 nan 0.000 0.421 868 P HA -0.079 nan 4.420 nan 0.000 0.217 868 P C 1.434 178.769 177.300 0.058 0.000 1.150 868 P CA 0.976 64.142 63.100 0.111 0.000 0.832 868 P CB -0.122 31.635 31.700 0.095 0.000 0.787 869 I N -0.624 119.969 120.570 0.037 0.000 2.179 869 I HA -0.246 3.922 4.170 -0.003 0.000 0.242 869 I C 2.307 178.405 176.117 -0.031 0.000 1.088 869 I CA 1.540 62.846 61.300 0.010 0.000 1.357 869 I CB -0.936 37.075 38.000 0.018 0.000 1.051 869 I HN -0.081 nan 8.210 nan 0.000 0.409 870 A N 0.994 123.775 122.820 -0.065 0.000 1.933 870 A HA -0.264 4.054 4.320 -0.003 0.000 0.218 870 A C 2.333 179.795 177.584 -0.203 0.000 1.175 870 A CA 2.015 53.919 52.037 -0.222 0.000 0.628 870 A CB -0.576 18.300 19.000 -0.206 0.000 0.814 870 A HN 0.333 nan 8.150 nan 0.000 0.444 871 R N 0.436 120.958 120.500 0.037 0.000 2.083 871 R HA -0.165 4.174 4.340 -0.003 0.000 0.237 871 R C 1.919 178.293 176.300 0.123 0.000 1.137 871 R CA 2.308 58.499 56.100 0.152 0.000 0.951 871 R CB -0.650 29.721 30.300 0.119 0.000 0.851 871 R HN 0.670 nan 8.270 nan 0.000 0.434 872 E N -0.005 120.242 120.200 0.078 0.000 2.085 872 E HA -0.190 4.159 4.350 -0.003 0.000 0.194 872 E C 2.039 178.723 176.600 0.140 0.000 0.994 872 E CA 1.617 58.079 56.400 0.104 0.000 0.801 872 E CB -0.184 29.558 29.700 0.070 0.000 0.743 872 E HN 0.363 nan 8.360 nan 0.000 0.453 873 L N 0.425 121.677 121.223 0.047 0.000 2.141 873 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 873 L C 2.478 179.438 176.870 0.150 0.000 1.094 873 L CA 0.724 55.603 54.840 0.065 0.000 0.763 873 L CB -0.454 41.560 42.059 -0.075 0.000 0.908 873 L HN 0.208 nan 8.230 nan 0.000 0.437 874 H N -0.578 118.557 119.070 0.108 0.000 2.321 874 H HA -0.192 4.363 4.556 -0.003 0.000 0.300 874 H C 2.227 177.675 175.328 0.200 0.000 1.087 874 H CA 1.659 57.773 56.048 0.109 0.000 1.319 874 H CB -0.024 29.746 29.762 0.013 0.000 1.379 874 H HN 0.259 nan 8.280 nan 0.000 0.501 875 Q N 0.347 120.335 119.800 0.313 0.000 2.050 875 Q HA -0.125 4.213 4.340 -0.003 0.000 0.202 875 Q C 2.262 178.468 176.000 0.344 0.000 0.980 875 Q CA 1.331 57.301 55.803 0.278 0.000 0.840 875 Q CB -0.679 28.180 28.738 0.202 0.000 0.898 875 Q HN 0.347 nan 8.270 nan 0.000 0.424 876 F N -0.070 120.002 119.950 0.203 0.000 2.102 876 F HA -0.166 4.359 4.527 -0.003 0.000 0.298 876 F C 2.309 178.253 175.800 0.240 0.000 1.105 876 F CA 2.001 60.118 58.000 0.195 0.000 1.239 876 F CB -0.729 38.363 39.000 0.154 0.000 0.991 876 F HN 0.148 nan 8.300 nan 0.000 0.474 877 T N -0.395 114.448 114.554 0.482 0.000 2.904 877 T HA -0.193 4.155 4.350 -0.003 0.000 0.267 877 T C 1.808 176.689 174.700 0.301 0.000 1.059 877 T CA 1.342 63.712 62.100 0.450 0.000 1.137 877 T CB -0.693 68.501 68.868 0.543 0.000 0.879 877 T HN 0.349 nan 8.240 nan 0.000 0.467 878 F N 2.271 122.312 119.950 0.153 0.000 2.075 878 F HA -0.059 4.466 4.527 -0.003 0.000 0.297 878 F C 2.012 177.793 175.800 -0.030 0.000 1.113 878 F CA 1.821 59.855 58.000 0.056 0.000 1.218 878 F CB -0.482 38.560 39.000 0.070 0.000 0.984 878 F HN 0.123 nan 8.300 nan 0.000 0.472 879 D N 0.589 120.950 120.400 -0.065 0.000 2.149 879 D HA -0.178 4.460 4.640 -0.003 0.000 0.198 879 D C 2.260 178.386 176.300 -0.290 0.000 0.990 879 D CA 1.337 55.200 54.000 -0.227 0.000 0.839 879 D CB -0.594 40.158 40.800 -0.080 0.000 0.948 879 D HN 0.325 nan 8.370 nan 0.000 0.460 880 L N 0.803 121.890 121.223 -0.226 0.000 2.093 880 L HA -0.071 4.267 4.340 -0.003 0.000 0.208 880 L C 2.095 178.879 176.870 -0.143 0.000 1.085 880 L CA 1.136 55.920 54.840 -0.094 0.000 0.755 880 L CB -0.781 41.333 42.059 0.092 0.000 0.904 880 L HN -0.020 nan 8.230 nan 0.000 0.435 881 L N -0.557 120.409 121.223 -0.428 0.000 2.017 881 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 881 L C 2.381 178.910 176.870 -0.569 0.000 1.073 881 L CA 1.748 56.035 54.840 -0.921 0.000 0.745 881 L CB -0.710 40.809 42.059 -0.901 0.000 0.894 881 L HN 0.214 nan 8.230 nan 0.000 0.432 882 I N 0.446 120.694 120.570 -0.537 0.000 2.194 882 I HA -0.257 3.911 4.170 -0.003 0.000 0.246 882 I C 1.626 177.552 176.117 -0.318 0.000 1.093 882 I CA 1.757 62.818 61.300 -0.399 0.000 1.355 882 I CB -1.315 36.412 38.000 -0.455 0.000 1.046 882 I HN 0.524 nan 8.210 nan 0.000 0.413 883 K N -0.378 119.787 120.400 -0.392 0.000 2.646 883 K HA 0.214 4.533 4.320 -0.003 0.000 0.206 883 K C 1.166 177.428 176.600 -0.562 0.000 1.069 883 K CA 0.284 56.257 56.287 -0.524 0.000 1.067 883 K CB -0.256 32.119 32.500 -0.209 0.000 0.807 883 K HN 0.102 nan 8.250 nan 0.000 0.482 884 S N 0.811 116.212 115.700 -0.498 0.000 2.382 884 S HA -0.274 4.194 4.470 -0.003 0.000 0.228 884 S C 1.813 176.322 174.600 -0.152 0.000 1.027 884 S CA 1.356 59.468 58.200 -0.147 0.000 0.991 884 S CB -0.895 62.363 63.200 0.096 0.000 0.823 884 S HN 0.724 nan 8.310 nan 0.000 0.469 885 H N 0.987 120.084 119.070 0.045 0.000 2.456 885 H HA 0.202 4.756 4.556 -0.003 0.000 0.296 885 H C 1.826 177.177 175.328 0.038 0.000 1.079 885 H CA 1.325 57.395 56.048 0.036 0.000 1.322 885 H CB -0.719 29.049 29.762 0.010 0.000 1.388 885 H HN 0.413 nan 8.280 nan 0.000 0.538 886 M N 0.719 120.370 119.600 0.084 0.000 2.447 886 M HA 0.059 4.537 4.480 -0.003 0.000 0.264 886 M C 0.922 177.269 176.300 0.079 0.000 1.095 886 M CA 0.720 56.093 55.300 0.122 0.000 1.125 886 M CB 0.706 33.365 32.600 0.099 0.000 1.389 886 M HN 0.390 nan 8.290 nan 0.000 0.459 887 V N -4.547 115.411 119.914 0.074 0.000 3.176 887 V HA 0.335 4.454 4.120 -0.003 0.000 0.332 887 V C 0.458 176.627 176.094 0.125 0.000 1.414 887 V CA -0.396 61.989 62.300 0.143 0.000 1.133 887 V CB -0.276 31.714 31.823 0.278 0.000 1.088 887 V HN 0.383 nan 8.190 nan 0.000 0.473 888 S N -0.540 115.209 115.700 0.081 0.000 3.641 888 S HA -0.140 4.329 4.470 -0.003 0.000 0.346 888 S C 0.231 174.838 174.600 0.013 0.000 1.074 888 S CA 0.852 59.085 58.200 0.055 0.000 1.026 888 S CB -1.814 61.417 63.200 0.052 0.000 0.908 888 S HN 0.779 nan 8.310 nan 0.000 0.479 889 V N 1.864 121.785 119.914 0.012 0.000 2.394 889 V HA 0.368 4.486 4.120 -0.003 0.000 0.282 889 V C 0.169 176.270 176.094 0.013 0.000 1.031 889 V CA -0.716 61.545 62.300 -0.066 0.000 0.881 889 V CB 1.712 33.469 31.823 -0.110 0.000 0.982 889 V HN 0.256 nan 8.190 nan 0.000 0.451 890 D N 4.098 124.453 120.400 -0.075 0.000 2.232 890 D HA 0.452 5.090 4.640 -0.003 0.000 0.242 890 D C -0.755 175.488 176.300 -0.096 0.000 1.093 890 D CA 0.070 54.068 54.000 -0.004 0.000 0.845 890 D CB 1.475 42.262 40.800 -0.021 0.000 1.124 890 D HN 0.257 nan 8.370 nan 0.000 0.467 891 F N 2.372 122.303 119.950 -0.030 0.000 2.426 891 F HA 0.339 4.864 4.527 -0.003 0.000 0.348 891 F C -1.680 174.104 175.800 -0.027 0.000 1.124 891 F CA -1.901 56.083 58.000 -0.028 0.000 1.008 891 F CB 1.373 40.361 39.000 -0.019 0.000 1.139 891 F HN 0.039 nan 8.300 nan 0.000 0.452 892 P HA 0.038 nan 4.420 nan 0.000 0.271 892 P C 1.004 178.338 177.300 0.056 0.000 1.244 892 P CA -0.227 62.899 63.100 0.043 0.000 0.793 892 P CB 0.718 32.412 31.700 -0.009 0.000 0.984 893 E N 0.510 120.725 120.200 0.025 0.000 2.035 893 E HA -0.264 4.084 4.350 -0.003 0.000 0.204 893 E C 1.529 178.131 176.600 0.004 0.000 1.025 893 E CA 1.859 58.268 56.400 0.016 0.000 0.835 893 E CB -0.277 29.424 29.700 0.003 0.000 0.764 893 E HN 0.347 nan 8.360 nan 0.000 0.457 894 M N -0.439 119.147 119.600 -0.024 0.000 2.213 894 M HA -0.168 4.310 4.480 -0.003 0.000 0.263 894 M C 2.428 178.683 176.300 -0.075 0.000 1.062 894 M CA 1.014 56.281 55.300 -0.055 0.000 1.105 894 M CB -0.195 32.352 32.600 -0.090 0.000 1.385 894 M HN 0.260 nan 8.290 nan 0.000 0.417 895 M N 0.269 119.835 119.600 -0.058 0.000 2.077 895 M HA -0.094 4.385 4.480 -0.003 0.000 0.261 895 M C 2.601 178.957 176.300 0.093 0.000 1.070 895 M CA 1.866 57.152 55.300 -0.025 0.000 1.125 895 M CB -1.380 31.257 32.600 0.061 0.000 1.339 895 M HN 0.334 nan 8.290 nan 0.000 0.409 896 A N 0.094 122.980 122.820 0.109 0.000 1.892 896 A HA -0.239 4.079 4.320 -0.003 0.000 0.218 896 A C 2.138 179.735 177.584 0.022 0.000 1.188 896 A CA 2.220 54.279 52.037 0.037 0.000 0.631 896 A CB -0.908 18.110 19.000 0.030 0.000 0.822 896 A HN 0.639 nan 8.150 nan 0.000 0.447 897 E N -0.250 119.966 120.200 0.028 0.000 2.031 897 E HA -0.176 4.172 4.350 -0.003 0.000 0.193 897 E C 1.963 178.601 176.600 0.064 0.000 0.994 897 E CA 1.382 57.802 56.400 0.033 0.000 0.800 897 E CB -0.253 29.458 29.700 0.018 0.000 0.752 897 E HN 0.641 nan 8.360 nan 0.000 0.447 898 I N 0.954 121.565 120.570 0.069 0.000 2.226 898 I HA -0.268 3.900 4.170 -0.003 0.000 0.245 898 I C 2.410 178.672 176.117 0.241 0.000 1.100 898 I CA 0.983 62.367 61.300 0.141 0.000 1.374 898 I CB -0.172 37.892 38.000 0.105 0.000 1.057 898 I HN 0.242 nan 8.210 nan 0.000 0.413 899 I N 0.369 121.088 120.570 0.247 0.000 2.614 899 I HA -0.217 3.951 4.170 -0.003 0.000 0.258 899 I C 2.384 178.651 176.117 0.251 0.000 1.189 899 I CA 1.418 62.903 61.300 0.307 0.000 1.462 899 I CB -0.228 37.945 38.000 0.288 0.000 1.092 899 I HN 0.305 nan 8.210 nan 0.000 0.442 900 S N -1.102 114.694 115.700 0.160 0.000 2.502 900 S HA 0.117 4.585 4.470 -0.003 0.000 0.215 900 S C 1.509 176.193 174.600 0.139 0.000 1.009 900 S CA -0.043 58.249 58.200 0.153 0.000 0.908 900 S CB 0.261 63.499 63.200 0.063 0.000 0.801 900 S HN 0.181 nan 8.310 nan 0.000 0.505 901 V N 0.839 120.828 119.914 0.125 0.000 2.908 901 V HA 0.139 4.257 4.120 -0.003 0.000 0.240 901 V C 2.423 178.591 176.094 0.123 0.000 1.117 901 V CA 0.562 62.924 62.300 0.104 0.000 1.133 901 V CB -0.032 31.840 31.823 0.081 0.000 0.857 901 V HN 0.310 nan 8.190 nan 0.000 0.478 902 Q N -0.059 119.839 119.800 0.163 0.000 2.200 902 Q HA 0.098 4.436 4.340 -0.003 0.000 0.197 902 Q C 2.361 178.466 176.000 0.176 0.000 0.953 902 Q CA 1.071 57.006 55.803 0.220 0.000 0.851 902 Q CB -0.535 28.354 28.738 0.253 0.000 0.938 902 Q HN 0.470 nan 8.270 nan 0.000 0.488 903 V N 2.409 122.420 119.914 0.162 0.000 2.324 903 V HA -0.206 3.912 4.120 -0.003 0.000 0.250 903 V C -0.688 175.350 176.094 -0.093 0.000 1.060 903 V CA 2.114 64.427 62.300 0.022 0.000 1.042 903 V CB -1.860 30.066 31.823 0.173 0.000 0.650 903 V HN 0.205 nan 8.190 nan 0.000 0.450 904 P HA -0.157 nan 4.420 nan 0.000 0.216 904 P C 1.591 178.797 177.300 -0.157 0.000 1.150 904 P CA 1.380 64.361 63.100 -0.198 0.000 0.837 904 P CB -0.100 31.548 31.700 -0.087 0.000 0.786 905 K N -0.831 119.520 120.400 -0.081 0.000 2.152 905 K HA -0.127 4.191 4.320 -0.003 0.000 0.206 905 K C 1.976 178.473 176.600 -0.171 0.000 1.048 905 K CA 1.179 57.409 56.287 -0.095 0.000 0.933 905 K CB -0.529 31.950 32.500 -0.036 0.000 0.721 905 K HN 0.238 nan 8.250 nan 0.000 0.447 906 I N 0.691 121.136 120.570 -0.208 0.000 2.277 906 I HA -0.222 3.946 4.170 -0.003 0.000 0.243 906 I C 2.098 178.096 176.117 -0.200 0.000 1.094 906 I CA 0.909 62.056 61.300 -0.254 0.000 1.393 906 I CB -0.190 37.592 38.000 -0.363 0.000 1.078 906 I HN 0.071 nan 8.210 nan 0.000 0.417 907 L N 0.580 121.674 121.223 -0.215 0.000 2.131 907 L HA -0.165 4.173 4.340 -0.003 0.000 0.210 907 L C 2.405 179.179 176.870 -0.159 0.000 1.092 907 L CA 1.493 56.217 54.840 -0.193 0.000 0.759 907 L CB -0.604 41.273 42.059 -0.303 0.000 0.903 907 L HN 0.351 nan 8.230 nan 0.000 0.435 908 S N -0.847 114.757 115.700 -0.159 0.000 2.631 908 S HA 0.206 4.674 4.470 -0.003 0.000 0.217 908 S C 1.487 176.030 174.600 -0.094 0.000 0.958 908 S CA 0.264 58.394 58.200 -0.117 0.000 0.920 908 S CB 0.337 63.473 63.200 -0.107 0.000 0.776 908 S HN 0.549 nan 8.310 nan 0.000 0.517 909 G N 1.642 110.380 108.800 -0.103 0.000 2.179 909 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.260 909 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.260 909 G C 0.826 175.664 174.900 -0.102 0.000 0.977 909 G CA 0.547 45.593 45.100 -0.089 0.000 0.641 909 G HN 0.546 nan 8.290 nan 0.000 0.533 910 K N -0.772 119.557 120.400 -0.119 0.000 2.217 910 K HA 0.260 4.579 4.320 -0.003 0.000 0.202 910 K C 0.712 177.203 176.600 -0.182 0.000 1.051 910 K CA 1.194 57.407 56.287 -0.124 0.000 0.952 910 K CB 0.342 32.778 32.500 -0.107 0.000 0.736 910 K HN 0.319 nan 8.250 nan 0.000 0.453 911 V N 1.922 121.688 119.914 -0.247 0.000 2.531 911 V HA 0.253 4.371 4.120 -0.003 0.000 0.301 911 V C -0.671 175.258 176.094 -0.275 0.000 1.034 911 V CA -0.852 61.226 62.300 -0.370 0.000 0.865 911 V CB 1.776 33.188 31.823 -0.686 0.000 0.995 911 V HN 0.063 nan 8.190 nan 0.000 0.424 912 K N 4.826 125.091 120.400 -0.225 0.000 2.435 912 K HA 0.631 4.949 4.320 -0.003 0.000 0.251 912 K C -2.903 173.608 176.600 -0.148 0.000 0.954 912 K CA -1.941 54.262 56.287 -0.141 0.000 0.820 912 K CB 2.729 35.186 32.500 -0.072 0.000 1.292 912 K HN 0.323 nan 8.250 nan 0.000 0.436 913 P HA 0.233 nan 4.420 nan 0.000 0.276 913 P C -0.730 176.405 177.300 -0.274 0.000 1.244 913 P CA -0.317 62.624 63.100 -0.265 0.000 0.801 913 P CB 0.563 31.991 31.700 -0.454 0.000 1.006 914 I N 2.190 122.585 120.570 -0.292 0.000 2.307 914 I HA 0.254 4.422 4.170 -0.003 0.000 0.289 914 I C -0.317 175.586 176.117 -0.355 0.000 1.021 914 I CA -0.503 60.659 61.300 -0.230 0.000 1.224 914 I CB 0.227 38.127 38.000 -0.167 0.000 1.376 914 I HN 0.287 nan 8.210 nan 0.000 0.470 915 Y N 5.055 125.269 120.300 -0.143 0.000 2.334 915 Y HA 0.268 4.816 4.550 -0.003 0.000 0.328 915 Y C 0.690 176.467 175.900 -0.203 0.000 1.130 915 Y CA -0.298 57.739 58.100 -0.105 0.000 1.163 915 Y CB 1.116 39.570 38.460 -0.010 0.000 1.207 915 Y HN 0.430 nan 8.280 nan 0.000 0.471 916 F N 0.036 119.996 119.950 0.017 0.000 2.128 916 F HA -0.096 4.429 4.527 -0.003 0.000 0.295 916 F C 1.155 176.779 175.800 -0.293 0.000 1.100 916 F CA 1.172 59.043 58.000 -0.215 0.000 1.260 916 F CB 0.042 38.766 39.000 -0.461 0.000 1.009 916 F HN 0.461 nan 8.300 nan 0.000 0.476 917 H N -0.917 118.322 119.070 0.282 0.000 2.595 917 H HA 0.410 4.964 4.556 -0.003 0.000 0.346 917 H C 0.184 175.571 175.328 0.099 0.000 1.181 917 H CA -0.236 55.914 56.048 0.170 0.000 1.242 917 H CB 1.156 30.997 29.762 0.131 0.000 1.652 917 H HN -0.033 nan 8.280 nan 0.000 0.548 918 T N 0.000 114.644 114.554 0.150 0.000 3.816 918 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 918 T CA 0.000 62.104 62.100 0.007 0.000 1.349 918 T CB 0.000 68.876 68.868 0.013 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658