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 1gs4_1_A DATA FIRST_RESID 670 DATA SEQUENCE QPIFLNVLEA IEPGVVCAGH DNNQPDSFAA LHSSLNELGE RQLVHVVKWA DATA SEQUENCE KALPGFRNLH VDDQMAVIQY SWMGLMVFAM GWRSFTNVNS RMLYFAPDLV DATA SEQUENCE FNEYRMHKSR MYSQCVRMRH LSQEFGWLQI TPQEFLCMKA LLLFSIIPVD DATA SEQUENCE GLKNQKFFDE LRMNYIKELD RIIACKRXXX XSCSRRFYQL TKLLDSVQPI DATA SEQUENCE ARELHQFAFD LLIKSHMVSV DFPEMMAEII SVQVPKILSG KVKPIYFH 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 0.000 176.026 176.000 0.043 0.000 1.003 670 Q CA 0.000 55.818 55.803 0.024 0.000 1.022 670 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 671 P HA 0.304 nan 4.420 nan 0.000 0.257 671 P C 0.577 177.915 177.300 0.063 0.000 1.325 671 P CA 0.226 63.360 63.100 0.057 0.000 0.850 671 P CB 0.200 31.925 31.700 0.042 0.000 1.324 672 I N -0.226 120.383 120.570 0.064 0.000 2.179 672 I HA -0.220 3.951 4.170 0.002 0.000 0.242 672 I C 2.179 178.344 176.117 0.079 0.000 1.088 672 I CA 1.059 62.394 61.300 0.057 0.000 1.357 672 I CB -1.606 36.424 38.000 0.050 0.000 1.051 672 I HN -0.050 nan 8.210 nan 0.000 0.409 673 F N 1.343 121.271 119.950 -0.036 0.000 2.095 673 F HA -0.221 4.309 4.527 0.004 0.000 0.298 673 F C 2.462 178.251 175.800 -0.019 0.000 1.104 673 F CA 1.665 59.633 58.000 -0.053 0.000 1.232 673 F CB -0.409 38.533 39.000 -0.096 0.000 0.987 673 F HN -0.079 nan 8.300 nan 0.000 0.475 674 L N 0.048 121.299 121.223 0.046 0.000 2.093 674 L HA -0.245 4.096 4.340 0.002 0.000 0.208 674 L C 2.165 178.995 176.870 -0.066 0.000 1.085 674 L CA 1.074 55.889 54.840 -0.042 0.000 0.755 674 L CB -0.709 41.392 42.059 0.071 0.000 0.904 674 L HN 0.175 nan 8.230 nan 0.000 0.435 675 N N -0.353 118.331 118.700 -0.027 0.000 2.094 675 N HA -0.181 4.560 4.740 0.002 0.000 0.191 675 N C 1.774 177.253 175.510 -0.053 0.000 1.023 675 N CA 1.373 54.410 53.050 -0.022 0.000 0.857 675 N CB -0.537 37.947 38.487 -0.004 0.000 1.013 675 N HN 0.130 nan 8.380 nan 0.000 0.426 676 V N 1.618 121.470 119.914 -0.103 0.000 2.307 676 V HA -0.147 3.974 4.120 0.002 0.000 0.245 676 V C 2.405 178.416 176.094 -0.139 0.000 1.045 676 V CA 1.142 63.370 62.300 -0.121 0.000 1.024 676 V CB -0.561 31.167 31.823 -0.157 0.000 0.651 676 V HN 0.246 nan 8.190 nan 0.000 0.449 677 L N -0.046 121.031 121.223 -0.244 0.000 2.042 677 L HA -0.218 4.123 4.340 0.002 0.000 0.210 677 L C 2.618 179.483 176.870 -0.009 0.000 1.076 677 L CA 1.926 56.672 54.840 -0.156 0.000 0.749 677 L CB -0.842 41.060 42.059 -0.261 0.000 0.893 677 L HN 0.464 nan 8.230 nan 0.000 0.432 678 E N 0.506 120.692 120.200 -0.022 0.000 2.072 678 E HA -0.167 4.184 4.350 0.002 0.000 0.191 678 E C 2.295 178.916 176.600 0.034 0.000 0.985 678 E CA 1.126 57.540 56.400 0.022 0.000 0.801 678 E CB -0.198 29.514 29.700 0.020 0.000 0.750 678 E HN 0.493 nan 8.360 nan 0.000 0.452 679 A N 1.934 124.763 122.820 0.016 0.000 1.969 679 A HA -0.093 4.228 4.320 0.002 0.000 0.218 679 A C 2.252 179.868 177.584 0.053 0.000 1.169 679 A CA 0.955 53.008 52.037 0.027 0.000 0.635 679 A CB -0.699 18.308 19.000 0.011 0.000 0.810 679 A HN 0.404 nan 8.150 nan 0.000 0.445 680 I N -3.010 117.604 120.570 0.074 0.000 3.793 680 I HA 0.215 4.386 4.170 0.002 0.000 0.315 680 I C 0.477 176.751 176.117 0.261 0.000 1.275 680 I CA -0.148 61.238 61.300 0.144 0.000 1.214 680 I CB -0.227 37.832 38.000 0.099 0.000 1.018 680 I HN 0.043 nan 8.210 nan 0.000 0.439 681 E N 4.106 124.419 120.200 0.189 0.000 2.493 681 E HA 0.165 4.516 4.350 0.002 0.000 0.255 681 E C -2.094 174.538 176.600 0.055 0.000 0.999 681 E CA -1.463 55.010 56.400 0.122 0.000 0.934 681 E CB 0.185 29.932 29.700 0.078 0.000 0.940 681 E HN 0.267 nan 8.360 nan 0.000 0.473 682 P HA 0.167 nan 4.420 nan 0.000 0.270 682 P C -0.070 177.177 177.300 -0.089 0.000 1.223 682 P CA -0.175 62.895 63.100 -0.051 0.000 0.785 682 P CB 0.912 32.535 31.700 -0.129 0.000 0.923 683 G N -0.009 108.718 108.800 -0.121 0.000 2.531 683 G HA2 0.391 4.352 3.960 0.002 0.000 0.281 683 G HA3 0.391 4.352 3.960 0.002 0.000 0.281 683 G C -0.628 174.182 174.900 -0.150 0.000 1.382 683 G CA -0.679 44.361 45.100 -0.099 0.000 1.045 683 G HN 0.389 nan 8.290 nan 0.000 0.533 684 V N -0.171 119.689 119.914 -0.089 0.000 2.599 684 V HA 0.215 4.336 4.120 0.002 0.000 0.300 684 V C 0.171 176.205 176.094 -0.100 0.000 1.034 684 V CA -0.093 62.169 62.300 -0.064 0.000 1.115 684 V CB 0.860 32.675 31.823 -0.013 0.000 0.934 684 V HN 0.348 nan 8.190 nan 0.000 0.485 685 V N 4.490 124.353 119.914 -0.085 0.000 2.448 685 V HA 0.344 4.465 4.120 0.002 0.000 0.295 685 V C 0.117 176.204 176.094 -0.012 0.000 1.025 685 V CA -0.574 61.693 62.300 -0.054 0.000 0.859 685 V CB 1.563 33.352 31.823 -0.056 0.000 0.988 685 V HN 1.022 nan 8.190 nan 0.000 0.431 686 C N 2.974 122.277 119.300 0.004 0.000 2.443 686 C HA 0.603 5.064 4.460 0.002 0.000 0.369 686 C C 1.778 176.775 174.990 0.011 0.000 1.241 686 C CA 0.219 59.238 59.018 0.002 0.000 2.413 686 C CB 1.219 28.963 27.740 0.006 0.000 2.451 686 C HN 1.034 nan 8.230 nan 0.000 0.595 687 A N 0.878 123.702 122.820 0.007 0.000 2.081 687 A HA 0.423 4.744 4.320 0.002 0.000 0.214 687 A C 1.771 179.373 177.584 0.030 0.000 1.158 687 A CA 1.147 53.190 52.037 0.010 0.000 0.724 687 A CB -0.801 18.194 19.000 -0.007 0.000 0.826 687 A HN 2.124 nan 8.150 nan 0.000 0.463 688 G N -1.254 107.569 108.800 0.038 0.000 2.136 688 G HA2 -0.293 3.668 3.960 0.002 0.000 0.242 688 G HA3 -0.293 3.668 3.960 0.002 0.000 0.242 688 G C 0.115 175.044 174.900 0.049 0.000 0.989 688 G CA 0.498 45.616 45.100 0.031 0.000 0.682 688 G HN 1.000 nan 8.290 nan 0.000 0.522 689 H N 0.964 120.016 119.070 -0.031 0.000 2.815 689 H HA 0.434 4.990 4.556 0.001 0.000 0.350 689 H C 0.153 175.466 175.328 -0.025 0.000 1.080 689 H CA 0.460 56.489 56.048 -0.032 0.000 1.433 689 H CB 0.969 30.711 29.762 -0.033 0.000 1.432 689 H HN 0.137 nan 8.280 nan 0.000 0.592 690 D N 3.402 123.445 120.400 -0.594 0.000 2.441 690 D HA 0.013 4.654 4.640 0.002 0.000 0.221 690 D C 0.154 176.113 176.300 -0.569 0.000 1.156 690 D CA -0.108 53.630 54.000 -0.436 0.000 0.896 690 D CB -0.184 40.448 40.800 -0.280 0.000 1.028 690 D HN 0.577 nan 8.370 nan 0.000 0.509 691 N N 2.828 121.359 118.700 -0.281 0.000 2.571 691 N HA -0.127 4.614 4.740 0.002 0.000 0.189 691 N C 0.998 176.464 175.510 -0.073 0.000 1.154 691 N CA 0.263 53.251 53.050 -0.103 0.000 0.907 691 N CB 0.046 38.548 38.487 0.026 0.000 0.977 691 N HN 0.614 nan 8.380 nan 0.000 0.449 692 N N -0.119 118.520 118.700 -0.101 0.000 2.463 692 N HA -0.085 4.656 4.740 0.002 0.000 0.181 692 N C 0.542 176.021 175.510 -0.051 0.000 1.078 692 N CA 0.124 53.139 53.050 -0.059 0.000 0.902 692 N CB 0.133 38.588 38.487 -0.054 0.000 0.970 692 N HN 0.102 nan 8.380 nan 0.000 0.451 693 Q N 0.918 120.669 119.800 -0.082 0.000 2.332 693 Q HA 0.235 4.576 4.340 0.002 0.000 0.263 693 Q C -2.175 173.831 176.000 0.009 0.000 0.979 693 Q CA -2.065 53.709 55.803 -0.049 0.000 0.885 693 Q CB 0.697 29.376 28.738 -0.098 0.000 1.218 693 Q HN 0.248 nan 8.270 nan 0.000 0.405 694 P HA -0.048 nan 4.420 nan 0.000 0.267 694 P C -1.206 176.147 177.300 0.088 0.000 1.200 694 P CA 0.012 63.151 63.100 0.065 0.000 0.772 694 P CB 0.452 32.190 31.700 0.063 0.000 0.855 695 D N 1.230 121.706 120.400 0.127 0.000 2.367 695 D HA 0.125 4.766 4.640 0.002 0.000 0.255 695 D C 0.328 176.653 176.300 0.042 0.000 1.300 695 D CA 0.563 54.614 54.000 0.084 0.000 0.959 695 D CB -0.098 40.778 40.800 0.127 0.000 1.064 695 D HN 0.287 nan 8.370 nan 0.000 0.509 696 S N 1.449 117.165 115.700 0.027 0.000 2.566 696 S HA 0.330 4.801 4.470 0.002 0.000 0.298 696 S C 0.868 175.507 174.600 0.064 0.000 1.083 696 S CA -0.882 57.352 58.200 0.057 0.000 0.978 696 S CB 1.462 64.713 63.200 0.084 0.000 1.073 696 S HN 0.254 nan 8.310 nan 0.000 0.491 697 F N 2.529 122.471 119.950 -0.013 0.000 2.043 697 F HA -0.087 4.441 4.527 0.003 0.000 0.297 697 F C 2.503 178.375 175.800 0.119 0.000 1.121 697 F CA 2.607 60.644 58.000 0.062 0.000 1.199 697 F CB -0.956 38.097 39.000 0.088 0.000 0.968 697 F HN 0.821 nan 8.300 nan 0.000 0.478 698 A N 0.258 123.208 122.820 0.216 0.000 1.883 698 A HA -0.107 4.214 4.320 0.002 0.000 0.217 698 A C 2.373 179.961 177.584 0.007 0.000 1.186 698 A CA 2.117 54.214 52.037 0.100 0.000 0.624 698 A CB -1.666 17.425 19.000 0.153 0.000 0.822 698 A HN 0.581 nan 8.150 nan 0.000 0.444 699 A N -0.573 122.263 122.820 0.027 0.000 1.930 699 A HA 0.038 4.359 4.320 0.002 0.000 0.217 699 A C 2.177 179.757 177.584 -0.006 0.000 1.175 699 A CA 1.407 53.467 52.037 0.038 0.000 0.627 699 A CB -0.509 18.540 19.000 0.082 0.000 0.815 699 A HN 0.474 nan 8.150 nan 0.000 0.443 700 L N -1.597 119.548 121.223 -0.130 0.000 2.023 700 L HA -0.133 4.208 4.340 0.002 0.000 0.205 700 L C 2.601 179.272 176.870 -0.330 0.000 1.073 700 L CA 1.192 55.859 54.840 -0.287 0.000 0.745 700 L CB -0.753 41.058 42.059 -0.413 0.000 0.900 700 L HN 0.437 nan 8.230 nan 0.000 0.435 701 H N -0.860 118.034 119.070 -0.293 0.000 2.457 701 H HA -0.062 4.495 4.556 0.002 0.000 0.294 701 H C 2.569 177.729 175.328 -0.280 0.000 1.064 701 H CA 1.232 57.087 56.048 -0.321 0.000 1.330 701 H CB 0.094 29.588 29.762 -0.446 0.000 1.395 701 H HN 0.260 nan 8.280 nan 0.000 0.541 702 S N 0.180 115.815 115.700 -0.108 0.000 2.368 702 S HA -0.119 4.353 4.470 0.002 0.000 0.225 702 S C 2.435 176.978 174.600 -0.095 0.000 1.030 702 S CA 1.220 59.358 58.200 -0.104 0.000 0.999 702 S CB -0.020 63.157 63.200 -0.039 0.000 0.844 702 S HN 0.371 nan 8.310 nan 0.000 0.459 703 S N 1.599 117.258 115.700 -0.069 0.000 2.383 703 S HA 0.061 4.532 4.470 0.002 0.000 0.227 703 S C 1.799 176.315 174.600 -0.140 0.000 1.026 703 S CA 0.820 58.987 58.200 -0.055 0.000 0.981 703 S CB -0.378 62.802 63.200 -0.033 0.000 0.818 703 S HN 0.352 nan 8.310 nan 0.000 0.472 704 L N 1.629 122.719 121.223 -0.222 0.000 2.083 704 L HA -0.119 4.222 4.340 0.002 0.000 0.209 704 L C 2.207 178.981 176.870 -0.160 0.000 1.083 704 L CA 0.833 55.516 54.840 -0.262 0.000 0.752 704 L CB -0.605 41.235 42.059 -0.366 0.000 0.899 704 L HN 0.247 nan 8.230 nan 0.000 0.433 705 N N -0.062 118.533 118.700 -0.175 0.000 2.188 705 N HA -0.210 4.531 4.740 0.002 0.000 0.184 705 N C 1.814 177.253 175.510 -0.118 0.000 1.018 705 N CA 1.211 54.149 53.050 -0.186 0.000 0.858 705 N CB -0.090 38.174 38.487 -0.372 0.000 0.989 705 N HN 0.323 nan 8.380 nan 0.000 0.426 706 E N 0.852 120.992 120.200 -0.099 0.000 2.072 706 E HA -0.101 4.250 4.350 0.002 0.000 0.191 706 E C 1.886 178.463 176.600 -0.038 0.000 0.985 706 E CA 0.535 56.901 56.400 -0.056 0.000 0.801 706 E CB -0.433 29.246 29.700 -0.035 0.000 0.750 706 E HN 0.168 nan 8.360 nan 0.000 0.452 707 L N 0.443 121.639 121.223 -0.044 0.000 1.990 707 L HA -0.056 4.285 4.340 0.002 0.000 0.213 707 L C 2.267 179.139 176.870 0.003 0.000 1.072 707 L CA 2.658 57.486 54.840 -0.019 0.000 0.755 707 L CB -1.288 40.746 42.059 -0.041 0.000 0.889 707 L HN 0.278 nan 8.230 nan 0.000 0.432 708 G N -1.272 107.527 108.800 -0.002 0.000 2.476 708 G HA2 -0.405 3.556 3.960 0.002 0.000 0.218 708 G HA3 -0.405 3.556 3.960 0.002 0.000 0.218 708 G C 1.509 176.382 174.900 -0.044 0.000 1.164 708 G CA 1.062 46.177 45.100 0.024 0.000 0.768 708 G HN 0.519 nan 8.290 nan 0.000 0.560 709 E N 0.303 120.464 120.200 -0.066 0.000 2.077 709 E HA -0.080 4.271 4.350 0.002 0.000 0.193 709 E C 2.681 179.253 176.600 -0.047 0.000 0.989 709 E CA 1.015 57.365 56.400 -0.083 0.000 0.800 709 E CB -0.121 29.540 29.700 -0.066 0.000 0.746 709 E HN 0.461 nan 8.360 nan 0.000 0.452 710 R N -0.194 120.303 120.500 -0.005 0.000 2.092 710 R HA -0.099 4.242 4.340 0.002 0.000 0.231 710 R C 2.572 178.948 176.300 0.127 0.000 1.119 710 R CA 1.580 57.707 56.100 0.044 0.000 0.970 710 R CB -0.216 30.125 30.300 0.069 0.000 0.864 710 R HN 0.315 nan 8.270 nan 0.000 0.440 711 Q N 0.331 120.193 119.800 0.104 0.000 2.119 711 Q HA -0.126 4.215 4.340 0.002 0.000 0.201 711 Q C 2.104 178.165 176.000 0.101 0.000 0.972 711 Q CA 0.872 56.759 55.803 0.139 0.000 0.847 711 Q CB -0.074 28.720 28.738 0.093 0.000 0.903 711 Q HN 0.164 nan 8.270 nan 0.000 0.433 712 L N 0.282 121.511 121.223 0.010 0.000 2.042 712 L HA -0.171 4.170 4.340 0.002 0.000 0.210 712 L C 2.115 178.967 176.870 -0.030 0.000 1.076 712 L CA 1.375 56.186 54.840 -0.048 0.000 0.749 712 L CB -0.506 41.434 42.059 -0.197 0.000 0.893 712 L HN -0.014 nan 8.230 nan 0.000 0.432 713 V N -0.472 119.407 119.914 -0.058 0.000 2.324 713 V HA -0.387 3.734 4.120 0.002 0.000 0.250 713 V C 2.382 178.407 176.094 -0.114 0.000 1.060 713 V CA 2.371 64.602 62.300 -0.114 0.000 1.042 713 V CB -0.884 30.823 31.823 -0.193 0.000 0.650 713 V HN 0.611 nan 8.190 nan 0.000 0.450 714 H N -1.419 117.656 119.070 0.009 0.000 2.428 714 H HA -0.036 4.520 4.556 0.001 0.000 0.296 714 H C 2.118 177.486 175.328 0.067 0.000 1.062 714 H CA 1.347 57.413 56.048 0.030 0.000 1.350 714 H CB -0.083 29.684 29.762 0.008 0.000 1.403 714 H HN 0.239 nan 8.280 nan 0.000 0.533 715 V N -0.003 120.007 119.914 0.161 0.000 2.515 715 V HA -0.201 3.920 4.120 0.002 0.000 0.250 715 V C 2.211 178.430 176.094 0.209 0.000 1.058 715 V CA 1.220 63.630 62.300 0.184 0.000 1.064 715 V CB -0.325 31.578 31.823 0.133 0.000 0.675 715 V HN 0.278 nan 8.190 nan 0.000 0.461 716 V N -0.188 119.783 119.914 0.095 0.000 2.358 716 V HA -0.260 3.861 4.120 0.002 0.000 0.246 716 V C 2.375 178.481 176.094 0.019 0.000 1.047 716 V CA 2.024 64.346 62.300 0.038 0.000 1.035 716 V CB -0.614 31.214 31.823 0.009 0.000 0.658 716 V HN 0.536 nan 8.190 nan 0.000 0.452 717 K N -1.258 119.177 120.400 0.058 0.000 2.103 717 K HA -0.191 4.130 4.320 0.002 0.000 0.204 717 K C 1.886 178.526 176.600 0.068 0.000 1.052 717 K CA 1.631 57.947 56.287 0.048 0.000 0.945 717 K CB -0.278 32.256 32.500 0.056 0.000 0.722 717 K HN 0.629 nan 8.250 nan 0.000 0.443 718 W N 1.647 122.907 121.300 -0.067 0.000 2.354 718 W HA -0.181 4.479 4.660 0.000 0.000 0.315 718 W C 2.103 178.512 176.519 -0.183 0.000 1.206 718 W CA 1.972 59.266 57.345 -0.085 0.000 1.290 718 W CB -0.456 28.970 29.460 -0.057 0.000 1.152 718 W HN 0.035 nan 8.180 nan 0.000 0.489 719 A N 0.785 123.405 122.820 -0.333 0.000 1.902 719 A HA -0.227 4.094 4.320 0.002 0.000 0.217 719 A C 1.947 178.914 177.584 -1.028 0.000 1.181 719 A CA 2.090 53.533 52.037 -0.990 0.000 0.623 719 A CB -0.832 17.638 19.000 -0.883 0.000 0.818 719 A HN 0.404 nan 8.150 nan 0.000 0.443 720 K N -0.500 119.584 120.400 -0.526 0.000 2.360 720 K HA 0.016 4.338 4.320 0.002 0.000 0.201 720 K C 1.598 178.139 176.600 -0.098 0.000 1.046 720 K CA 0.849 57.034 56.287 -0.169 0.000 0.945 720 K CB -0.178 32.319 32.500 -0.006 0.000 0.750 720 K HN 0.456 nan 8.250 nan 0.000 0.464 721 A N 0.596 123.300 122.820 -0.194 0.000 2.308 721 A HA 0.181 4.502 4.320 0.002 0.000 0.217 721 A C 0.502 177.980 177.584 -0.177 0.000 1.216 721 A CA -0.231 51.729 52.037 -0.129 0.000 0.864 721 A CB 0.044 18.987 19.000 -0.094 0.000 0.902 721 A HN 0.069 nan 8.150 nan 0.000 0.499 722 L N 0.765 121.813 121.223 -0.291 0.000 2.452 722 L HA 0.235 4.576 4.340 0.002 0.000 0.267 722 L C -2.217 174.696 176.870 0.072 0.000 1.188 722 L CA -1.894 52.836 54.840 -0.184 0.000 0.821 722 L CB 0.367 42.276 42.059 -0.250 0.000 1.102 722 L HN 0.021 nan 8.230 nan 0.000 0.470 723 P HA 0.006 nan 4.420 nan 0.000 0.261 723 P C 0.700 178.148 177.300 0.246 0.000 1.183 723 P CA 0.984 64.188 63.100 0.173 0.000 0.761 723 P CB 0.608 32.428 31.700 0.199 0.000 0.785 724 G N 3.010 111.895 108.800 0.142 0.000 2.245 724 G HA2 -0.401 3.560 3.960 0.002 0.000 0.264 724 G HA3 -0.401 3.560 3.960 0.002 0.000 0.264 724 G C 0.935 175.899 174.900 0.107 0.000 0.985 724 G CA 0.297 45.452 45.100 0.091 0.000 0.625 724 G HN 0.499 nan 8.290 nan 0.000 0.536 725 F N 1.820 121.802 119.950 0.052 0.000 2.154 725 F HA -0.029 4.500 4.527 0.004 0.000 0.301 725 F C 2.615 178.430 175.800 0.026 0.000 1.087 725 F CA 2.329 60.369 58.000 0.068 0.000 1.274 725 F CB -0.074 38.955 39.000 0.048 0.000 1.009 725 F HN 0.234 nan 8.300 nan 0.000 0.485 726 R N -0.093 120.465 120.500 0.096 0.000 2.339 726 R HA -0.039 4.302 4.340 0.002 0.000 0.199 726 R C 1.879 178.101 176.300 -0.130 0.000 1.018 726 R CA 0.658 56.751 56.100 -0.011 0.000 1.036 726 R CB -1.368 28.960 30.300 0.045 0.000 0.899 726 R HN 0.551 nan 8.270 nan 0.000 0.473 727 N N 1.525 120.113 118.700 -0.186 0.000 2.396 727 N HA -0.003 4.739 4.740 0.002 0.000 0.180 727 N C 0.980 176.244 175.510 -0.410 0.000 1.028 727 N CA 0.570 53.404 53.050 -0.361 0.000 0.893 727 N CB -0.241 37.996 38.487 -0.416 0.000 0.967 727 N HN 0.058 nan 8.380 nan 0.000 0.440 728 L N 1.225 122.291 121.223 -0.262 0.000 2.456 728 L HA 0.126 4.467 4.340 0.002 0.000 0.272 728 L C 0.888 177.756 176.870 -0.004 0.000 1.189 728 L CA -0.731 54.044 54.840 -0.109 0.000 0.846 728 L CB 0.357 42.282 42.059 -0.223 0.000 1.111 728 L HN 0.527 nan 8.230 nan 0.000 0.475 729 H N 2.112 121.209 119.070 0.045 0.000 3.064 729 H HA -0.085 4.472 4.556 0.001 0.000 0.329 729 H C 0.867 176.183 175.328 -0.019 0.000 1.020 729 H CA 0.642 56.713 56.048 0.039 0.000 1.402 729 H CB 1.187 30.997 29.762 0.079 0.000 1.379 729 H HN 0.472 nan 8.280 nan 0.000 0.594 730 V N 4.814 124.946 119.914 0.365 0.000 2.453 730 V HA -0.280 3.841 4.120 0.002 0.000 0.252 730 V C 1.544 177.791 176.094 0.255 0.000 1.068 730 V CA 2.644 65.089 62.300 0.241 0.000 1.070 730 V CB -0.248 31.651 31.823 0.126 0.000 0.664 730 V HN 0.756 nan 8.190 nan 0.000 0.461 731 D N 0.063 120.660 120.400 0.330 0.000 2.117 731 D HA -0.140 4.501 4.640 0.002 0.000 0.197 731 D C 1.900 178.146 176.300 -0.089 0.000 0.987 731 D CA 1.678 55.628 54.000 -0.084 0.000 0.829 731 D CB -0.289 40.183 40.800 -0.548 0.000 0.961 731 D HN 0.553 nan 8.370 nan 0.000 0.460 732 D N 0.033 120.392 120.400 -0.068 0.000 2.162 732 D HA -0.070 4.572 4.640 0.002 0.000 0.203 732 D C 2.078 178.374 176.300 -0.008 0.000 0.967 732 D CA 0.470 54.454 54.000 -0.027 0.000 0.840 732 D CB -0.210 40.605 40.800 0.027 0.000 0.972 732 D HN 0.312 nan 8.370 nan 0.000 0.482 733 Q N 0.021 119.799 119.800 -0.036 0.000 2.045 733 Q HA -0.166 4.175 4.340 0.002 0.000 0.206 733 Q C 2.247 178.350 176.000 0.172 0.000 0.991 733 Q CA 1.280 57.063 55.803 -0.033 0.000 0.851 733 Q CB -0.149 28.594 28.738 0.009 0.000 0.911 733 Q HN 0.279 nan 8.270 nan 0.000 0.418 734 M N -0.497 119.152 119.600 0.083 0.000 2.175 734 M HA -0.147 4.334 4.480 0.002 0.000 0.264 734 M C 2.140 178.400 176.300 -0.066 0.000 1.063 734 M CA 1.336 56.660 55.300 0.041 0.000 1.119 734 M CB -0.081 32.525 32.600 0.009 0.000 1.377 734 M HN 0.292 nan 8.290 nan 0.000 0.415 735 A N -0.282 122.448 122.820 -0.151 0.000 1.873 735 A HA -0.135 4.186 4.320 0.002 0.000 0.215 735 A C 2.004 179.278 177.584 -0.517 0.000 1.186 735 A CA 1.820 53.571 52.037 -0.477 0.000 0.616 735 A CB -1.238 17.572 19.000 -0.316 0.000 0.823 735 A HN 0.489 nan 8.150 nan 0.000 0.442 736 V N -1.900 117.976 119.914 -0.064 0.000 2.515 736 V HA -0.156 3.965 4.120 0.002 0.000 0.250 736 V C 2.161 178.333 176.094 0.130 0.000 1.058 736 V CA 1.892 64.270 62.300 0.129 0.000 1.064 736 V CB -0.838 31.169 31.823 0.306 0.000 0.675 736 V HN 0.454 nan 8.190 nan 0.000 0.461 737 I N 0.135 120.787 120.570 0.137 0.000 2.315 737 I HA -0.211 3.960 4.170 0.002 0.000 0.248 737 I C 2.902 179.149 176.117 0.217 0.000 1.117 737 I CA 1.848 63.248 61.300 0.166 0.000 1.404 737 I CB -0.308 37.777 38.000 0.142 0.000 1.071 737 I HN 0.323 nan 8.210 nan 0.000 0.419 738 Q N -0.572 119.269 119.800 0.069 0.000 2.245 738 Q HA -0.124 4.217 4.340 0.002 0.000 0.201 738 Q C 1.898 178.137 176.000 0.397 0.000 0.955 738 Q CA 1.281 57.203 55.803 0.197 0.000 0.870 738 Q CB 0.050 28.761 28.738 -0.044 0.000 0.945 738 Q HN 0.606 nan 8.270 nan 0.000 0.461 739 Y N -0.973 119.477 120.300 0.251 0.000 2.365 739 Y HA -0.056 4.495 4.550 0.002 0.000 0.293 739 Y C 2.455 178.397 175.900 0.071 0.000 1.119 739 Y CA 0.561 58.733 58.100 0.119 0.000 1.203 739 Y CB 0.352 38.836 38.460 0.039 0.000 1.026 739 Y HN 0.130 nan 8.280 nan 0.000 0.549 740 S N 0.225 116.080 115.700 0.258 0.000 2.556 740 S HA -0.066 4.405 4.470 0.002 0.000 0.216 740 S C 1.485 176.142 174.600 0.096 0.000 0.970 740 S CA -0.353 57.926 58.200 0.132 0.000 0.912 740 S CB -0.835 62.433 63.200 0.113 0.000 0.790 740 S HN 0.661 nan 8.310 nan 0.000 0.504 741 W N 1.159 122.537 121.300 0.130 0.000 2.363 741 W HA -0.066 4.594 4.660 0.001 0.000 0.296 741 W C 1.642 178.216 176.519 0.091 0.000 1.212 741 W CA 0.880 58.283 57.345 0.097 0.000 1.260 741 W CB -1.076 28.440 29.460 0.094 0.000 1.131 741 W HN 0.407 nan 8.180 nan 0.000 0.530 742 M N 2.834 121.982 119.600 -0.754 0.000 2.080 742 M HA 0.028 4.509 4.480 0.002 0.000 0.260 742 M C 2.411 178.552 176.300 -0.265 0.000 1.068 742 M CA 3.034 57.919 55.300 -0.691 0.000 1.109 742 M CB -1.241 30.722 32.600 -1.061 0.000 1.342 742 M HN 0.000 nan 8.290 nan 0.000 0.405 743 G N -0.067 108.609 108.800 -0.206 0.000 2.418 743 G HA2 -0.164 3.797 3.960 0.002 0.000 0.217 743 G HA3 -0.164 3.797 3.960 0.002 0.000 0.217 743 G C 1.531 176.447 174.900 0.027 0.000 1.158 743 G CA 1.103 46.155 45.100 -0.080 0.000 0.771 743 G HN 0.504 nan 8.290 nan 0.000 0.545 744 L N -0.354 120.892 121.223 0.038 0.000 2.042 744 L HA -0.102 4.239 4.340 0.002 0.000 0.210 744 L C 3.089 180.033 176.870 0.123 0.000 1.076 744 L CA 1.323 56.209 54.840 0.076 0.000 0.749 744 L CB -0.263 41.825 42.059 0.049 0.000 0.893 744 L HN 0.241 nan 8.230 nan 0.000 0.432 745 M N -1.633 118.038 119.600 0.119 0.000 2.236 745 M HA -0.140 4.341 4.480 0.002 0.000 0.266 745 M C 2.260 178.633 176.300 0.121 0.000 1.070 745 M CA 0.989 56.366 55.300 0.129 0.000 1.137 745 M CB -0.061 32.658 32.600 0.198 0.000 1.378 745 M HN 0.054 nan 8.290 nan 0.000 0.426 746 V N -0.020 119.958 119.914 0.107 0.000 2.307 746 V HA -0.271 3.850 4.120 0.002 0.000 0.245 746 V C 2.117 178.324 176.094 0.189 0.000 1.045 746 V CA 1.866 64.225 62.300 0.098 0.000 1.024 746 V CB -0.635 31.223 31.823 0.058 0.000 0.651 746 V HN 0.353 nan 8.190 nan 0.000 0.449 747 F N 1.392 121.406 119.950 0.106 0.000 2.095 747 F HA -0.212 4.316 4.527 0.002 0.000 0.298 747 F C 2.291 178.274 175.800 0.304 0.000 1.104 747 F CA 1.628 59.774 58.000 0.242 0.000 1.232 747 F CB -0.700 38.424 39.000 0.206 0.000 0.987 747 F HN 0.092 nan 8.300 nan 0.000 0.475 748 A N 0.222 123.210 122.820 0.280 0.000 1.933 748 A HA -0.212 4.109 4.320 0.002 0.000 0.218 748 A C 2.338 179.943 177.584 0.035 0.000 1.175 748 A CA 1.683 53.840 52.037 0.199 0.000 0.628 748 A CB -0.851 18.236 19.000 0.145 0.000 0.814 748 A HN 0.515 nan 8.150 nan 0.000 0.444 749 M N 0.069 119.679 119.600 0.016 0.000 2.175 749 M HA -0.102 4.379 4.480 0.002 0.000 0.264 749 M C 2.015 178.231 176.300 -0.140 0.000 1.063 749 M CA 1.859 57.109 55.300 -0.083 0.000 1.119 749 M CB -1.098 31.419 32.600 -0.139 0.000 1.377 749 M HN 0.397 nan 8.290 nan 0.000 0.415 750 G N -0.281 108.479 108.800 -0.066 0.000 2.408 750 G HA2 -0.276 3.685 3.960 0.002 0.000 0.217 750 G HA3 -0.276 3.685 3.960 0.002 0.000 0.217 750 G C 1.434 176.216 174.900 -0.196 0.000 1.150 750 G CA 0.532 45.623 45.100 -0.015 0.000 0.776 750 G HN 0.701 nan 8.290 nan 0.000 0.542 751 W N 1.624 122.471 121.300 -0.754 0.000 2.355 751 W HA -0.042 4.617 4.660 -0.002 0.000 0.309 751 W C 2.525 178.636 176.519 -0.680 0.000 1.206 751 W CA 1.095 57.714 57.345 -1.210 0.000 1.284 751 W CB -0.135 28.206 29.460 -1.864 0.000 1.145 751 W HN 0.151 nan 8.180 nan 0.000 0.502 752 R N 0.258 120.497 120.500 -0.436 0.000 2.096 752 R HA -0.168 4.173 4.340 0.002 0.000 0.240 752 R C 2.424 178.416 176.300 -0.514 0.000 1.139 752 R CA 2.251 58.099 56.100 -0.420 0.000 0.952 752 R CB -0.817 29.405 30.300 -0.131 0.000 0.854 752 R HN 0.090 nan 8.270 nan 0.000 0.436 753 S N 0.573 116.070 115.700 -0.338 0.000 2.368 753 S HA -0.135 4.336 4.470 0.002 0.000 0.224 753 S C 1.492 175.897 174.600 -0.324 0.000 1.029 753 S CA 1.093 59.130 58.200 -0.271 0.000 0.988 753 S CB -0.334 62.758 63.200 -0.180 0.000 0.838 753 S HN 0.301 nan 8.310 nan 0.000 0.462 754 F N 3.214 122.858 119.950 -0.509 0.000 2.075 754 F HA -0.165 4.364 4.527 0.003 0.000 0.297 754 F C 2.635 178.052 175.800 -0.637 0.000 1.113 754 F CA 1.989 59.667 58.000 -0.538 0.000 1.218 754 F CB -1.248 37.397 39.000 -0.592 0.000 0.984 754 F HN 0.283 nan 8.300 nan 0.000 0.472 755 T N -2.369 111.493 114.554 -1.153 0.000 3.072 755 T HA -0.021 4.330 4.350 0.002 0.000 0.266 755 T C 1.396 175.608 174.700 -0.813 0.000 1.127 755 T CA 1.474 62.864 62.100 -1.184 0.000 1.107 755 T CB -0.758 67.421 68.868 -1.148 0.000 0.910 755 T HN 0.531 nan 8.240 nan 0.000 0.513 756 N N 0.290 118.545 118.700 -0.741 0.000 2.460 756 N HA 0.171 4.912 4.740 0.002 0.000 0.193 756 N C 0.678 175.898 175.510 -0.484 0.000 1.080 756 N CA 0.669 53.312 53.050 -0.679 0.000 0.869 756 N CB 1.136 38.959 38.487 -1.107 0.000 1.201 756 N HN 0.393 nan 8.380 nan 0.000 0.457 757 V N -2.134 117.532 119.914 -0.414 0.000 2.967 757 V HA 0.355 4.476 4.120 0.002 0.000 0.364 757 V C -0.055 175.910 176.094 -0.214 0.000 1.373 757 V CA -0.531 61.626 62.300 -0.238 0.000 1.193 757 V CB -0.514 31.238 31.823 -0.118 0.000 1.236 757 V HN 0.198 nan 8.190 nan 0.000 0.582 758 N N 1.972 120.487 118.700 -0.309 0.000 2.686 758 N HA -0.296 4.445 4.740 0.002 0.000 0.249 758 N C 0.667 176.105 175.510 -0.120 0.000 1.082 758 N CA 0.827 53.733 53.050 -0.241 0.000 0.725 758 N CB -0.816 37.569 38.487 -0.169 0.000 1.009 758 N HN 0.932 nan 8.380 nan 0.000 0.545 759 S N -3.346 112.279 115.700 -0.126 0.000 3.380 759 S HA -0.299 4.172 4.470 0.002 0.000 0.300 759 S C 1.307 175.864 174.600 -0.072 0.000 1.255 759 S CA 1.325 59.473 58.200 -0.087 0.000 0.963 759 S CB -1.185 61.973 63.200 -0.069 0.000 1.106 759 S HN 0.747 nan 8.310 nan 0.000 0.629 760 R N 0.006 120.468 120.500 -0.064 0.000 2.153 760 R HA 0.308 4.649 4.340 0.002 0.000 0.218 760 R C 0.781 177.073 176.300 -0.014 0.000 1.072 760 R CA 0.718 56.801 56.100 -0.029 0.000 0.990 760 R CB -0.094 30.193 30.300 -0.022 0.000 0.889 760 R HN 0.508 nan 8.270 nan 0.000 0.452 761 M N 0.730 120.318 119.600 -0.020 0.000 2.667 761 M HA 0.383 4.864 4.480 0.002 0.000 0.286 761 M C -1.111 175.162 176.300 -0.046 0.000 1.270 761 M CA -1.001 54.300 55.300 0.002 0.000 0.826 761 M CB 2.936 35.566 32.600 0.052 0.000 1.743 761 M HN -0.141 nan 8.290 nan 0.000 0.460 762 L N 1.619 122.800 121.223 -0.070 0.000 2.283 762 L HA 0.214 4.555 4.340 0.002 0.000 0.287 762 L C -0.978 175.714 176.870 -0.295 0.000 1.073 762 L CA -0.198 54.457 54.840 -0.309 0.000 0.822 762 L CB -0.019 41.732 42.059 -0.513 0.000 1.186 762 L HN 0.584 nan 8.230 nan 0.000 0.436 763 Y N 3.852 123.920 120.300 -0.386 0.000 2.667 763 Y HA 0.117 4.666 4.550 -0.001 0.000 0.340 763 Y C 0.871 176.606 175.900 -0.276 0.000 1.303 763 Y CA -0.072 57.878 58.100 -0.250 0.000 1.769 763 Y CB -0.184 38.147 38.460 -0.215 0.000 1.804 763 Y HN 0.490 nan 8.280 nan 0.000 0.451 764 F N 1.953 121.764 119.950 -0.231 0.000 2.134 764 F HA -0.005 4.522 4.527 0.000 0.000 0.299 764 F C 1.471 177.146 175.800 -0.209 0.000 1.097 764 F CA 1.167 59.033 58.000 -0.222 0.000 1.264 764 F CB -0.098 38.716 39.000 -0.311 0.000 1.001 764 F HN 0.385 nan 8.300 nan 0.000 0.479 765 A N -1.811 120.895 122.820 -0.191 0.000 2.610 765 A HA 0.489 4.810 4.320 0.002 0.000 0.291 765 A C -2.109 175.161 177.584 -0.523 0.000 1.086 765 A CA -1.089 50.805 52.037 -0.238 0.000 0.677 765 A CB 0.316 19.267 19.000 -0.083 0.000 1.278 765 A HN -0.181 nan 8.150 nan 0.000 0.414 766 P HA -0.146 nan 4.420 nan 0.000 0.216 766 P C 0.411 177.596 177.300 -0.192 0.000 1.150 766 P CA 1.997 64.942 63.100 -0.258 0.000 0.843 766 P CB 0.046 31.730 31.700 -0.026 0.000 0.787 767 D N -1.828 118.505 120.400 -0.111 0.000 2.358 767 D HA 0.099 4.740 4.640 0.002 0.000 0.224 767 D C 0.152 176.454 176.300 0.002 0.000 1.123 767 D CA -0.121 53.862 54.000 -0.030 0.000 0.833 767 D CB -0.261 40.549 40.800 0.016 0.000 0.946 767 D HN 0.092 nan 8.370 nan 0.000 0.505 768 L N 0.984 122.164 121.223 -0.072 0.000 2.448 768 L HA 0.280 4.621 4.340 0.002 0.000 0.257 768 L C -1.590 175.316 176.870 0.060 0.000 1.504 768 L CA -0.757 54.074 54.840 -0.015 0.000 0.852 768 L CB 1.319 43.339 42.059 -0.065 0.000 1.051 768 L HN -0.221 nan 8.230 nan 0.000 0.518 769 V N 3.092 123.036 119.914 0.050 0.000 2.383 769 V HA 0.416 4.537 4.120 0.002 0.000 0.275 769 V C -0.058 176.220 176.094 0.306 0.000 1.036 769 V CA -0.357 61.998 62.300 0.092 0.000 0.889 769 V CB 1.151 32.962 31.823 -0.020 0.000 0.985 769 V HN 0.285 nan 8.190 nan 0.000 0.459 770 F N 5.359 125.356 119.950 0.079 0.000 2.420 770 F HA 0.415 4.943 4.527 0.001 0.000 0.352 770 F C 0.699 176.525 175.800 0.042 0.000 1.108 770 F CA -1.139 56.907 58.000 0.077 0.000 1.162 770 F CB 0.993 40.092 39.000 0.165 0.000 1.118 770 F HN 0.698 nan 8.300 nan 0.000 0.510 771 N N 1.693 120.472 118.700 0.132 0.000 2.604 771 N HA 0.174 4.915 4.740 0.002 0.000 0.297 771 N C 0.639 176.215 175.510 0.109 0.000 1.266 771 N CA -0.535 52.578 53.050 0.105 0.000 0.961 771 N CB 0.355 38.895 38.487 0.088 0.000 1.166 771 N HN 0.448 nan 8.380 nan 0.000 0.601 772 E N -0.954 119.327 120.200 0.135 0.000 2.110 772 E HA -0.221 4.130 4.350 0.002 0.000 0.193 772 E C 1.216 177.960 176.600 0.239 0.000 0.988 772 E CA 1.163 57.678 56.400 0.193 0.000 0.804 772 E CB -0.386 29.445 29.700 0.220 0.000 0.745 772 E HN 0.613 nan 8.360 nan 0.000 0.458 773 Y N 1.776 122.121 120.300 0.074 0.000 2.128 773 Y HA -0.202 4.348 4.550 0.001 0.000 0.284 773 Y C 2.343 178.251 175.900 0.013 0.000 1.154 773 Y CA 1.731 59.869 58.100 0.064 0.000 1.149 773 Y CB -0.097 38.374 38.460 0.018 0.000 0.976 773 Y HN -0.123 nan 8.280 nan 0.000 0.505 774 R N -0.826 119.593 120.500 -0.135 0.000 2.115 774 R HA -0.165 4.176 4.340 0.002 0.000 0.230 774 R C 2.349 178.381 176.300 -0.446 0.000 1.111 774 R CA 1.686 57.471 56.100 -0.524 0.000 0.976 774 R CB -0.302 29.427 30.300 -0.952 0.000 0.870 774 R HN 0.406 nan 8.270 nan 0.000 0.445 775 M N -0.808 118.735 119.600 -0.095 0.000 2.108 775 M HA -0.234 4.247 4.480 0.002 0.000 0.261 775 M C 2.386 178.810 176.300 0.207 0.000 1.066 775 M CA 1.614 56.986 55.300 0.120 0.000 1.107 775 M CB -0.377 32.233 32.600 0.017 0.000 1.356 775 M HN 0.288 nan 8.290 nan 0.000 0.406 776 H N 0.398 119.559 119.070 0.152 0.000 2.363 776 H HA -0.081 4.476 4.556 0.001 0.000 0.301 776 H C 1.583 176.898 175.328 -0.022 0.000 1.074 776 H CA 1.142 57.260 56.048 0.116 0.000 1.354 776 H CB 0.292 30.065 29.762 0.018 0.000 1.397 776 H HN 0.160 nan 8.280 nan 0.000 0.516 777 K N 0.846 121.089 120.400 -0.263 0.000 2.283 777 K HA -0.059 4.262 4.320 0.002 0.000 0.202 777 K C 2.178 178.754 176.600 -0.041 0.000 1.048 777 K CA 0.985 57.109 56.287 -0.271 0.000 0.948 777 K CB -0.150 32.126 32.500 -0.374 0.000 0.742 777 K HN 0.378 nan 8.250 nan 0.000 0.458 778 S N 0.412 116.083 115.700 -0.048 0.000 2.561 778 S HA 0.003 4.474 4.470 0.002 0.000 0.225 778 S C 0.687 175.605 174.600 0.529 0.000 0.977 778 S CA 0.038 58.281 58.200 0.073 0.000 0.926 778 S CB -0.179 62.966 63.200 -0.092 0.000 0.769 778 S HN 0.278 nan 8.310 nan 0.000 0.533 779 R N 0.109 120.802 120.500 0.321 0.000 3.875 779 R HA -0.155 4.186 4.340 0.002 0.000 0.321 779 R C 0.319 176.865 176.300 0.409 0.000 1.196 779 R CA 1.413 57.715 56.100 0.337 0.000 0.868 779 R CB -2.277 28.280 30.300 0.429 0.000 1.333 779 R HN 0.835 nan 8.270 nan 0.000 0.522 780 M N -2.937 116.806 119.600 0.239 0.000 3.114 780 M HA 0.195 4.676 4.480 0.002 0.000 0.386 780 M C 0.440 176.796 176.300 0.094 0.000 1.417 780 M CA -0.507 54.824 55.300 0.051 0.000 0.785 780 M CB 0.382 32.693 32.600 -0.482 0.000 1.413 780 M HN 0.083 nan 8.290 nan 0.000 0.498 781 Y N 2.188 122.532 120.300 0.074 0.000 2.128 781 Y HA -0.278 4.274 4.550 0.002 0.000 0.284 781 Y C 2.578 178.508 175.900 0.050 0.000 1.154 781 Y CA 3.038 61.187 58.100 0.082 0.000 1.149 781 Y CB 0.142 38.674 38.460 0.121 0.000 0.976 781 Y HN 0.714 nan 8.280 nan 0.000 0.505 782 S N -0.563 115.306 115.700 0.282 0.000 2.383 782 S HA -0.223 4.248 4.470 0.002 0.000 0.227 782 S C 1.664 176.279 174.600 0.025 0.000 1.026 782 S CA 1.241 59.544 58.200 0.172 0.000 0.981 782 S CB -0.540 62.766 63.200 0.175 0.000 0.818 782 S HN 0.527 nan 8.310 nan 0.000 0.472 783 Q N 0.876 120.683 119.800 0.011 0.000 2.084 783 Q HA 0.047 4.388 4.340 0.002 0.000 0.202 783 Q C 2.429 178.372 176.000 -0.095 0.000 0.978 783 Q CA 1.631 57.408 55.803 -0.044 0.000 0.844 783 Q CB -1.152 27.539 28.738 -0.078 0.000 0.898 783 Q HN 0.663 nan 8.270 nan 0.000 0.426 784 C N -0.652 118.578 119.300 -0.117 0.000 2.411 784 C HA -0.074 4.387 4.460 0.002 0.000 0.279 784 C C 2.570 177.419 174.990 -0.235 0.000 1.288 784 C CA 0.403 59.330 59.018 -0.151 0.000 1.764 784 C CB -0.801 26.857 27.740 -0.137 0.000 1.974 784 C HN 0.340 nan 8.230 nan 0.000 0.498 785 V N 0.998 120.735 119.914 -0.295 0.000 2.358 785 V HA -0.163 3.958 4.120 0.002 0.000 0.246 785 V C 2.641 178.394 176.094 -0.568 0.000 1.047 785 V CA 1.675 63.731 62.300 -0.405 0.000 1.035 785 V CB -0.533 31.108 31.823 -0.304 0.000 0.658 785 V HN 0.501 nan 8.190 nan 0.000 0.452 786 R N -0.625 119.674 120.500 -0.336 0.000 2.096 786 R HA -0.094 4.247 4.340 0.002 0.000 0.235 786 R C 2.205 178.436 176.300 -0.116 0.000 1.127 786 R CA 1.434 57.411 56.100 -0.204 0.000 0.968 786 R CB -0.473 29.799 30.300 -0.046 0.000 0.861 786 R HN 0.450 nan 8.270 nan 0.000 0.440 787 M N -0.081 119.445 119.600 -0.124 0.000 2.175 787 M HA -0.122 4.359 4.480 0.002 0.000 0.264 787 M C 2.441 178.686 176.300 -0.092 0.000 1.063 787 M CA 1.434 56.681 55.300 -0.088 0.000 1.119 787 M CB -0.215 32.315 32.600 -0.116 0.000 1.377 787 M HN 0.034 nan 8.290 nan 0.000 0.415 788 R N -0.430 119.985 120.500 -0.141 0.000 2.092 788 R HA -0.125 4.216 4.340 0.002 0.000 0.231 788 R C 1.861 178.170 176.300 0.016 0.000 1.119 788 R CA 1.566 57.611 56.100 -0.091 0.000 0.970 788 R CB -0.224 30.014 30.300 -0.103 0.000 0.864 788 R HN 0.513 nan 8.270 nan 0.000 0.440 789 H N -0.217 118.839 119.070 -0.024 0.000 2.290 789 H HA -0.187 4.370 4.556 0.001 0.000 0.298 789 H C 2.119 177.421 175.328 -0.044 0.000 1.087 789 H CA 1.303 57.353 56.048 0.004 0.000 1.291 789 H CB -0.085 29.708 29.762 0.052 0.000 1.369 789 H HN 0.155 nan 8.280 nan 0.000 0.492 790 L N 0.502 121.781 121.223 0.094 0.000 2.013 790 L HA -0.242 4.099 4.340 0.002 0.000 0.212 790 L C 2.542 179.374 176.870 -0.064 0.000 1.073 790 L CA 1.999 56.846 54.840 0.011 0.000 0.753 790 L CB -0.896 41.200 42.059 0.061 0.000 0.890 790 L HN 0.120 nan 8.230 nan 0.000 0.432 791 S N -1.068 114.635 115.700 0.006 0.000 2.365 791 S HA -0.312 4.159 4.470 0.002 0.000 0.225 791 S C 1.994 176.530 174.600 -0.107 0.000 1.039 791 S CA 1.885 60.120 58.200 0.058 0.000 1.033 791 S CB -0.346 62.844 63.200 -0.017 0.000 0.887 791 S HN 0.731 nan 8.310 nan 0.000 0.447 792 Q N 0.038 119.680 119.800 -0.264 0.000 2.226 792 Q HA -0.076 4.265 4.340 0.002 0.000 0.204 792 Q C 2.157 177.534 176.000 -1.038 0.000 0.975 792 Q CA 1.206 56.611 55.803 -0.663 0.000 0.866 792 Q CB -0.075 28.292 28.738 -0.617 0.000 0.915 792 Q HN 0.542 nan 8.270 nan 0.000 0.440 793 E N 0.022 119.840 120.200 -0.637 0.000 2.153 793 E HA -0.157 4.194 4.350 0.002 0.000 0.194 793 E C 1.668 177.945 176.600 -0.537 0.000 0.988 793 E CA 0.849 56.956 56.400 -0.489 0.000 0.811 793 E CB -0.133 29.387 29.700 -0.299 0.000 0.746 793 E HN 0.374 nan 8.360 nan 0.000 0.466 794 F N 0.850 120.482 119.950 -0.530 0.000 2.154 794 F HA -0.146 4.384 4.527 0.005 0.000 0.301 794 F C 2.498 177.666 175.800 -1.053 0.000 1.087 794 F CA 1.434 58.995 58.000 -0.730 0.000 1.274 794 F CB -0.876 37.540 39.000 -0.973 0.000 1.009 794 F HN 0.096 nan 8.300 nan 0.000 0.485 795 G N -1.261 106.911 108.800 -1.046 0.000 2.394 795 G HA2 -0.202 3.759 3.960 0.002 0.000 0.214 795 G HA3 -0.202 3.759 3.960 0.002 0.000 0.214 795 G C 1.475 176.302 174.900 -0.122 0.000 1.176 795 G CA 0.407 45.173 45.100 -0.555 0.000 0.786 795 G HN 0.448 nan 8.290 nan 0.000 0.533 796 W N 0.597 121.827 121.300 -0.116 0.000 2.335 796 W HA 0.018 4.681 4.660 0.004 0.000 0.311 796 W C 2.221 178.709 176.519 -0.052 0.000 1.213 796 W CA -0.038 57.268 57.345 -0.065 0.000 1.274 796 W CB -0.266 29.150 29.460 -0.073 0.000 1.148 796 W HN 0.058 nan 8.180 nan 0.000 0.498 797 L N 0.320 121.631 121.223 0.147 0.000 2.591 797 L HA 0.093 4.434 4.340 0.002 0.000 0.228 797 L C 0.428 177.355 176.870 0.095 0.000 1.133 797 L CA 0.334 55.234 54.840 0.101 0.000 0.880 797 L CB -0.736 41.354 42.059 0.051 0.000 1.033 797 L HN 0.086 nan 8.230 nan 0.000 0.450 798 Q N 0.557 120.405 119.800 0.081 0.000 2.451 798 Q HA -0.199 4.142 4.340 0.002 0.000 0.305 798 Q C -0.273 175.832 176.000 0.174 0.000 1.345 798 Q CA 0.221 56.101 55.803 0.128 0.000 0.854 798 Q CB -1.362 27.457 28.738 0.136 0.000 1.162 798 Q HN 0.262 nan 8.270 nan 0.000 0.440 799 I N 1.700 122.387 120.570 0.194 0.000 2.741 799 I HA -0.034 4.137 4.170 0.002 0.000 0.288 799 I C 1.635 178.008 176.117 0.427 0.000 1.192 799 I CA 1.024 62.521 61.300 0.328 0.000 1.426 799 I CB -0.279 38.030 38.000 0.515 0.000 1.367 799 I HN 0.302 nan 8.210 nan 0.000 0.563 800 T N 5.014 119.754 114.554 0.311 0.000 2.882 800 T HA 0.280 4.631 4.350 0.002 0.000 0.287 800 T C -1.752 173.102 174.700 0.256 0.000 1.014 800 T CA -1.561 60.716 62.100 0.294 0.000 1.049 800 T CB 1.213 70.199 68.868 0.197 0.000 1.001 800 T HN 0.327 nan 8.240 nan 0.000 0.525 801 P HA -0.063 nan 4.420 nan 0.000 0.218 801 P C 1.479 178.822 177.300 0.071 0.000 1.149 801 P CA 0.957 64.126 63.100 0.114 0.000 0.817 801 P CB 0.048 31.876 31.700 0.213 0.000 0.785 802 Q N -0.397 119.468 119.800 0.109 0.000 2.123 802 Q HA -0.126 4.215 4.340 0.002 0.000 0.199 802 Q C 2.056 178.121 176.000 0.109 0.000 0.966 802 Q CA 1.350 57.214 55.803 0.101 0.000 0.845 802 Q CB -0.626 28.178 28.738 0.111 0.000 0.907 802 Q HN 0.386 nan 8.270 nan 0.000 0.439 803 E N -0.337 119.942 120.200 0.132 0.000 2.072 803 E HA -0.166 4.185 4.350 0.002 0.000 0.191 803 E C 1.572 178.264 176.600 0.153 0.000 0.985 803 E CA 0.859 57.352 56.400 0.154 0.000 0.801 803 E CB -0.202 29.606 29.700 0.179 0.000 0.750 803 E HN 0.297 nan 8.360 nan 0.000 0.452 804 F N 1.741 121.642 119.950 -0.082 0.000 2.065 804 F HA -0.241 4.286 4.527 0.000 0.000 0.298 804 F C 1.844 177.607 175.800 -0.061 0.000 1.112 804 F CA 1.507 59.370 58.000 -0.228 0.000 1.212 804 F CB -0.315 37.956 39.000 -1.215 0.000 0.975 804 F HN -0.083 nan 8.300 nan 0.000 0.476 805 L N -0.712 120.317 121.223 -0.324 0.000 2.046 805 L HA -0.264 4.077 4.340 0.002 0.000 0.208 805 L C 2.843 179.675 176.870 -0.064 0.000 1.077 805 L CA 1.456 56.115 54.840 -0.301 0.000 0.747 805 L CB -1.028 40.988 42.059 -0.071 0.000 0.896 805 L HN 0.441 nan 8.230 nan 0.000 0.432 806 C N -0.084 119.269 119.300 0.088 0.000 2.457 806 C HA -0.090 4.371 4.460 0.002 0.000 0.278 806 C C 2.893 178.009 174.990 0.210 0.000 1.309 806 C CA 0.382 59.560 59.018 0.266 0.000 1.735 806 C CB -0.436 27.499 27.740 0.326 0.000 1.992 806 C HN 0.437 nan 8.230 nan 0.000 0.493 807 M N 0.412 120.082 119.600 0.117 0.000 2.117 807 M HA -0.166 4.315 4.480 0.002 0.000 0.262 807 M C 2.287 178.544 176.300 -0.072 0.000 1.065 807 M CA 2.035 57.363 55.300 0.048 0.000 1.114 807 M CB -0.554 32.115 32.600 0.115 0.000 1.361 807 M HN 0.398 nan 8.290 nan 0.000 0.408 808 K N 0.618 120.980 120.400 -0.063 0.000 2.097 808 K HA -0.104 4.217 4.320 0.002 0.000 0.205 808 K C 1.906 178.572 176.600 0.110 0.000 1.050 808 K CA 1.397 57.638 56.287 -0.077 0.000 0.938 808 K CB -0.074 32.243 32.500 -0.304 0.000 0.718 808 K HN 0.253 nan 8.250 nan 0.000 0.442 809 A N 1.100 124.069 122.820 0.249 0.000 1.902 809 A HA -0.131 4.190 4.320 0.002 0.000 0.217 809 A C 2.028 179.702 177.584 0.150 0.000 1.181 809 A CA 1.301 53.527 52.037 0.315 0.000 0.623 809 A CB -0.627 18.668 19.000 0.492 0.000 0.818 809 A HN 0.386 nan 8.150 nan 0.000 0.443 810 L N -0.235 121.135 121.223 0.244 0.000 2.191 810 L HA -0.060 4.281 4.340 0.002 0.000 0.212 810 L C 2.147 179.070 176.870 0.088 0.000 1.103 810 L CA 1.350 56.337 54.840 0.244 0.000 0.769 810 L CB -0.434 41.783 42.059 0.264 0.000 0.908 810 L HN 0.406 nan 8.230 nan 0.000 0.438 811 L N -1.287 119.919 121.223 -0.028 0.000 2.191 811 L HA -0.212 4.129 4.340 0.002 0.000 0.212 811 L C 2.375 179.196 176.870 -0.081 0.000 1.103 811 L CA 0.850 55.638 54.840 -0.086 0.000 0.769 811 L CB -0.516 41.448 42.059 -0.158 0.000 0.908 811 L HN 0.373 nan 8.230 nan 0.000 0.438 812 L N -0.838 120.271 121.223 -0.191 0.000 2.191 812 L HA -0.132 4.209 4.340 0.002 0.000 0.212 812 L C 1.136 177.736 176.870 -0.451 0.000 1.103 812 L CA 1.709 56.319 54.840 -0.383 0.000 0.769 812 L CB -0.257 41.400 42.059 -0.671 0.000 0.908 812 L HN 0.028 nan 8.230 nan 0.000 0.438 813 F N -1.180 118.811 119.950 0.069 0.000 2.837 813 F HA 0.334 4.862 4.527 0.002 0.000 0.298 813 F C 1.504 177.426 175.800 0.203 0.000 1.161 813 F CA -0.181 57.892 58.000 0.120 0.000 1.353 813 F CB -0.397 38.445 39.000 -0.263 0.000 0.951 813 F HN -0.069 nan 8.300 nan 0.000 0.508 814 S N 0.520 116.348 115.700 0.213 0.000 2.650 814 S HA 0.384 4.855 4.470 0.002 0.000 0.240 814 S C -0.010 174.601 174.600 0.017 0.000 1.007 814 S CA -0.124 58.121 58.200 0.075 0.000 0.984 814 S CB 0.193 63.366 63.200 -0.046 0.000 0.910 814 S HN 0.319 nan 8.310 nan 0.000 0.509 815 I N 1.976 122.599 120.570 0.089 0.000 2.627 815 I HA 0.541 4.712 4.170 0.002 0.000 0.288 815 I C -1.711 174.396 176.117 -0.017 0.000 1.202 815 I CA -0.899 60.396 61.300 -0.008 0.000 1.050 815 I CB 1.256 39.251 38.000 -0.007 0.000 1.264 815 I HN 0.184 nan 8.210 nan 0.000 0.429 816 I N 4.196 124.668 120.570 -0.163 0.000 3.102 816 I HA 0.729 4.900 4.170 0.002 0.000 0.310 816 I C -2.853 173.076 176.117 -0.313 0.000 1.246 816 I CA -2.632 58.518 61.300 -0.249 0.000 0.979 816 I CB 1.983 39.748 38.000 -0.392 0.000 1.267 816 I HN 0.224 nan 8.210 nan 0.000 0.451 817 P HA 0.011 nan 4.420 nan 0.000 0.266 817 P C 1.125 178.318 177.300 -0.178 0.000 1.195 817 P CA -0.281 62.668 63.100 -0.253 0.000 0.768 817 P CB 0.779 32.388 31.700 -0.152 0.000 0.838 818 V N -0.375 119.450 119.914 -0.148 0.000 2.759 818 V HA -0.137 3.984 4.120 0.002 0.000 0.256 818 V C 0.888 176.931 176.094 -0.086 0.000 1.080 818 V CA 1.758 63.995 62.300 -0.104 0.000 1.101 818 V CB -0.955 30.820 31.823 -0.081 0.000 0.698 818 V HN 0.344 nan 8.190 nan 0.000 0.477 819 D N 1.298 121.647 120.400 -0.085 0.000 2.336 819 D HA 0.390 5.031 4.640 0.002 0.000 0.228 819 D C 1.177 177.436 176.300 -0.069 0.000 1.120 819 D CA 1.150 55.110 54.000 -0.065 0.000 0.839 819 D CB 0.351 41.119 40.800 -0.054 0.000 0.932 819 D HN 0.805 nan 8.370 nan 0.000 0.509 820 G N 0.486 109.231 108.800 -0.091 0.000 2.781 820 G HA2 -0.224 3.737 3.960 0.002 0.000 0.683 820 G HA3 -0.224 3.737 3.960 0.002 0.000 0.683 820 G C -0.347 174.494 174.900 -0.099 0.000 1.390 820 G CA -0.799 44.239 45.100 -0.104 0.000 0.850 820 G HN 0.198 nan 8.290 nan 0.000 0.557 821 L N -0.074 121.080 121.223 -0.116 0.000 2.488 821 L HA 0.532 4.873 4.340 0.002 0.000 0.249 821 L C 2.126 178.959 176.870 -0.062 0.000 1.151 821 L CA -0.174 54.614 54.840 -0.087 0.000 0.806 821 L CB 0.566 42.564 42.059 -0.101 0.000 1.261 821 L HN 0.852 nan 8.230 nan 0.000 0.484 822 K N 0.458 120.813 120.400 -0.076 0.000 2.009 822 K HA -0.154 4.167 4.320 0.002 0.000 0.210 822 K C 0.760 177.358 176.600 -0.002 0.000 1.049 822 K CA 1.534 57.771 56.287 -0.082 0.000 0.929 822 K CB 0.053 32.393 32.500 -0.266 0.000 0.714 822 K HN 0.473 nan 8.250 nan 0.000 0.440 823 N N 0.531 119.262 118.700 0.052 0.000 2.851 823 N HA 0.029 4.770 4.740 0.002 0.000 0.248 823 N C -0.173 175.373 175.510 0.059 0.000 1.221 823 N CA -0.061 53.021 53.050 0.052 0.000 0.847 823 N CB 1.299 39.892 38.487 0.177 0.000 1.150 823 N HN 0.165 nan 8.380 nan 0.000 0.507 824 Q N 2.169 121.973 119.800 0.006 0.000 2.119 824 Q HA 0.008 4.349 4.340 0.002 0.000 0.201 824 Q C 1.190 177.244 176.000 0.091 0.000 0.972 824 Q CA 1.744 57.573 55.803 0.043 0.000 0.847 824 Q CB 0.248 28.979 28.738 -0.011 0.000 0.903 824 Q HN 0.419 nan 8.270 nan 0.000 0.433 825 K N -0.808 119.579 120.400 -0.022 0.000 2.097 825 K HA -0.134 4.187 4.320 0.002 0.000 0.206 825 K C 1.792 178.428 176.600 0.059 0.000 1.049 825 K CA 1.155 57.423 56.287 -0.032 0.000 0.933 825 K CB -0.211 32.198 32.500 -0.151 0.000 0.717 825 K HN 0.191 nan 8.250 nan 0.000 0.442 826 F N 0.329 120.314 119.950 0.059 0.000 2.134 826 F HA -0.155 4.374 4.527 0.002 0.000 0.299 826 F C 2.142 177.961 175.800 0.031 0.000 1.097 826 F CA 0.628 58.648 58.000 0.033 0.000 1.264 826 F CB -0.912 38.107 39.000 0.031 0.000 1.001 826 F HN -0.026 nan 8.300 nan 0.000 0.479 827 F N 1.289 121.321 119.950 0.136 0.000 2.102 827 F HA -0.212 4.316 4.527 0.002 0.000 0.298 827 F C 2.147 177.938 175.800 -0.014 0.000 1.105 827 F CA 1.709 59.730 58.000 0.034 0.000 1.239 827 F CB -0.426 38.610 39.000 0.060 0.000 0.991 827 F HN -0.150 nan 8.300 nan 0.000 0.474 828 D N 0.350 120.877 120.400 0.210 0.000 2.149 828 D HA -0.205 4.436 4.640 0.002 0.000 0.198 828 D C 2.140 178.404 176.300 -0.060 0.000 0.990 828 D CA 1.380 55.421 54.000 0.068 0.000 0.839 828 D CB -0.448 40.418 40.800 0.111 0.000 0.948 828 D HN 0.494 nan 8.370 nan 0.000 0.460 829 E N -0.182 120.003 120.200 -0.025 0.000 2.112 829 E HA -0.103 4.248 4.350 0.002 0.000 0.190 829 E C 2.046 178.576 176.600 -0.116 0.000 0.979 829 E CA 0.068 56.445 56.400 -0.037 0.000 0.814 829 E CB 0.041 29.756 29.700 0.025 0.000 0.762 829 E HN 0.096 nan 8.360 nan 0.000 0.460 830 L N 1.668 122.768 121.223 -0.205 0.000 2.017 830 L HA -0.168 4.173 4.340 0.002 0.000 0.208 830 L C 2.558 179.179 176.870 -0.415 0.000 1.073 830 L CA 1.784 56.426 54.840 -0.329 0.000 0.745 830 L CB -0.628 41.109 42.059 -0.536 0.000 0.894 830 L HN 0.001 nan 8.230 nan 0.000 0.432 831 R N -0.836 119.290 120.500 -0.624 0.000 2.081 831 R HA -0.217 4.124 4.340 0.002 0.000 0.235 831 R C 2.382 178.592 176.300 -0.149 0.000 1.131 831 R CA 2.001 57.808 56.100 -0.488 0.000 0.960 831 R CB -0.423 29.546 30.300 -0.552 0.000 0.856 831 R HN 0.451 nan 8.270 nan 0.000 0.436 832 M N 0.875 120.400 119.600 -0.125 0.000 2.082 832 M HA -0.222 4.259 4.480 0.002 0.000 0.258 832 M C 1.370 177.645 176.300 -0.041 0.000 1.069 832 M CA 1.954 57.229 55.300 -0.041 0.000 1.102 832 M CB -0.241 32.336 32.600 -0.039 0.000 1.336 832 M HN 0.205 nan 8.290 nan 0.000 0.404 833 N N -0.521 118.133 118.700 -0.077 0.000 2.244 833 N HA -0.152 4.589 4.740 0.002 0.000 0.183 833 N C 1.508 176.901 175.510 -0.194 0.000 1.016 833 N CA 1.466 54.433 53.050 -0.138 0.000 0.866 833 N CB -0.480 37.907 38.487 -0.166 0.000 0.980 833 N HN 0.549 nan 8.380 nan 0.000 0.430 834 Y N 1.204 121.387 120.300 -0.195 0.000 2.352 834 Y HA 0.023 4.574 4.550 0.001 0.000 0.292 834 Y C 2.250 178.130 175.900 -0.034 0.000 1.136 834 Y CA 0.500 58.526 58.100 -0.124 0.000 1.227 834 Y CB -0.102 38.376 38.460 0.030 0.000 0.991 834 Y HN 0.004 nan 8.280 nan 0.000 0.545 835 I N -0.103 120.562 120.570 0.158 0.000 2.315 835 I HA -0.288 3.883 4.170 0.002 0.000 0.248 835 I C 2.076 178.259 176.117 0.109 0.000 1.117 835 I CA 1.307 62.741 61.300 0.223 0.000 1.404 835 I CB -0.311 37.876 38.000 0.313 0.000 1.071 835 I HN 0.142 nan 8.210 nan 0.000 0.419 836 K N 0.524 120.914 120.400 -0.016 0.000 2.057 836 K HA -0.177 4.144 4.320 0.002 0.000 0.207 836 K C 2.003 178.512 176.600 -0.152 0.000 1.049 836 K CA 1.133 57.364 56.287 -0.092 0.000 0.931 836 K CB -0.165 32.258 32.500 -0.129 0.000 0.714 836 K HN 0.221 nan 8.250 nan 0.000 0.440 837 E N 1.067 121.087 120.200 -0.299 0.000 2.153 837 E HA -0.176 4.175 4.350 0.002 0.000 0.194 837 E C 1.997 178.510 176.600 -0.146 0.000 0.988 837 E CA 0.735 56.871 56.400 -0.440 0.000 0.811 837 E CB -0.249 28.724 29.700 -1.213 0.000 0.746 837 E HN 0.146 nan 8.360 nan 0.000 0.466 838 L N 1.618 122.837 121.223 -0.007 0.000 2.005 838 L HA -0.153 4.188 4.340 0.002 0.000 0.207 838 L C 1.877 178.837 176.870 0.151 0.000 1.072 838 L CA 1.939 56.854 54.840 0.126 0.000 0.744 838 L CB -0.704 41.475 42.059 0.199 0.000 0.895 838 L HN -0.068 nan 8.230 nan 0.000 0.433 839 D N -0.586 119.900 120.400 0.144 0.000 2.133 839 D HA -0.251 4.390 4.640 0.002 0.000 0.195 839 D C 2.398 178.709 176.300 0.019 0.000 0.997 839 D CA 1.226 55.257 54.000 0.053 0.000 0.840 839 D CB -0.071 40.645 40.800 -0.139 0.000 0.947 839 D HN 0.254 nan 8.370 nan 0.000 0.452 840 R N -0.213 120.278 120.500 -0.015 0.000 2.091 840 R HA -0.145 4.196 4.340 0.002 0.000 0.238 840 R C 2.392 178.709 176.300 0.027 0.000 1.136 840 R CA 1.067 57.157 56.100 -0.016 0.000 0.959 840 R CB -0.449 29.818 30.300 -0.056 0.000 0.856 840 R HN 0.215 nan 8.270 nan 0.000 0.437 841 I N 0.562 121.165 120.570 0.055 0.000 2.493 841 I HA -0.176 3.995 4.170 0.002 0.000 0.254 841 I C 1.748 177.920 176.117 0.090 0.000 1.160 841 I CA 1.189 62.542 61.300 0.088 0.000 1.445 841 I CB 0.093 38.168 38.000 0.124 0.000 1.086 841 I HN 0.211 nan 8.210 nan 0.000 0.433 842 I N 0.195 120.823 120.570 0.097 0.000 2.277 842 I HA -0.148 4.023 4.170 0.002 0.000 0.243 842 I C 2.349 178.509 176.117 0.072 0.000 1.094 842 I CA 1.141 62.502 61.300 0.102 0.000 1.393 842 I CB -0.423 37.661 38.000 0.141 0.000 1.078 842 I HN 0.193 nan 8.210 nan 0.000 0.417 843 A N -0.836 122.014 122.820 0.049 0.000 2.248 843 A HA -0.123 4.198 4.320 0.002 0.000 0.210 843 A C 1.504 179.106 177.584 0.030 0.000 1.174 843 A CA 0.775 52.829 52.037 0.028 0.000 0.750 843 A CB -0.895 18.107 19.000 0.003 0.000 0.780 843 A HN 0.585 nan 8.150 nan 0.000 0.478 844 C N -0.256 119.068 119.300 0.041 0.000 2.741 844 C HA 0.357 4.818 4.460 0.002 0.000 0.267 844 C C 0.620 175.640 174.990 0.050 0.000 1.549 844 C CA -0.771 58.271 59.018 0.040 0.000 1.772 844 C CB -1.353 26.411 27.740 0.040 0.000 2.962 844 C HN 0.456 nan 8.230 nan 0.000 0.514 845 K N 1.403 121.835 120.400 0.054 0.000 2.118 845 K HA 0.477 4.798 4.320 0.002 0.000 0.254 845 K C 0.438 177.069 176.600 0.052 0.000 0.961 845 K CA -0.489 55.834 56.287 0.060 0.000 0.876 845 K CB 1.249 33.792 32.500 0.072 0.000 1.077 845 K HN 0.386 nan 8.250 nan 0.000 0.440 852 C N 2.639 121.974 119.300 0.058 0.000 2.425 852 C HA -0.011 4.450 4.460 0.002 0.000 0.277 852 C C 2.917 177.975 174.990 0.113 0.000 1.280 852 C CA 1.147 60.212 59.018 0.078 0.000 1.744 852 C CB -1.408 26.360 27.740 0.046 0.000 1.989 852 C HN 0.894 nan 8.230 nan 0.000 0.491 853 S N -0.067 115.682 115.700 0.082 0.000 2.365 853 S HA -0.212 4.259 4.470 0.002 0.000 0.225 853 S C 2.226 176.926 174.600 0.165 0.000 1.039 853 S CA 1.416 59.679 58.200 0.105 0.000 1.033 853 S CB -0.344 62.888 63.200 0.053 0.000 0.887 853 S HN 0.611 nan 8.310 nan 0.000 0.447 854 R N 0.033 120.604 120.500 0.120 0.000 2.090 854 R HA -0.002 4.339 4.340 0.002 0.000 0.228 854 R C 2.493 178.903 176.300 0.183 0.000 1.110 854 R CA 1.147 57.327 56.100 0.134 0.000 0.973 854 R CB -0.154 30.193 30.300 0.079 0.000 0.869 854 R HN 0.150 nan 8.270 nan 0.000 0.440 855 R N 0.185 120.780 120.500 0.158 0.000 2.073 855 R HA -0.143 4.198 4.340 0.002 0.000 0.234 855 R C 1.910 178.302 176.300 0.154 0.000 1.134 855 R CA 1.695 57.881 56.100 0.143 0.000 0.952 855 R CB -1.054 29.325 30.300 0.131 0.000 0.850 855 R HN 0.210 nan 8.270 nan 0.000 0.433 856 F N -0.090 119.894 119.950 0.055 0.000 2.126 856 F HA -0.229 4.299 4.527 0.001 0.000 0.299 856 F C 1.968 177.782 175.800 0.024 0.000 1.096 856 F CA 1.862 59.869 58.000 0.012 0.000 1.255 856 F CB -0.642 38.358 39.000 0.000 0.000 0.997 856 F HN 0.200 nan 8.300 nan 0.000 0.479 857 Y N 1.167 121.521 120.300 0.091 0.000 2.207 857 Y HA -0.274 4.277 4.550 0.002 0.000 0.287 857 Y C 2.382 178.239 175.900 -0.072 0.000 1.156 857 Y CA 2.200 60.321 58.100 0.036 0.000 1.182 857 Y CB -0.619 37.891 38.460 0.084 0.000 0.979 857 Y HN 0.236 nan 8.280 nan 0.000 0.521 858 Q N -0.291 119.493 119.800 -0.027 0.000 2.079 858 Q HA -0.134 4.207 4.340 0.002 0.000 0.200 858 Q C 2.261 178.147 176.000 -0.189 0.000 0.974 858 Q CA 1.708 57.446 55.803 -0.109 0.000 0.840 858 Q CB -0.171 28.582 28.738 0.024 0.000 0.898 858 Q HN 0.489 nan 8.270 nan 0.000 0.430 859 L N 0.594 121.702 121.223 -0.191 0.000 2.217 859 L HA -0.105 4.236 4.340 0.002 0.000 0.211 859 L C 2.590 179.269 176.870 -0.319 0.000 1.107 859 L CA 1.538 56.259 54.840 -0.198 0.000 0.783 859 L CB -0.963 41.002 42.059 -0.156 0.000 0.919 859 L HN 0.433 nan 8.230 nan 0.000 0.442 860 T N -3.585 110.650 114.554 -0.532 0.000 2.942 860 T HA -0.079 4.272 4.350 0.002 0.000 0.265 860 T C 1.932 176.536 174.700 -0.160 0.000 1.062 860 T CA 0.346 62.108 62.100 -0.563 0.000 1.139 860 T CB -0.043 68.225 68.868 -1.001 0.000 0.883 860 T HN 0.051 nan 8.240 nan 0.000 0.468 861 K N 0.992 121.217 120.400 -0.292 0.000 2.057 861 K HA 0.092 4.413 4.320 0.002 0.000 0.207 861 K C 2.226 178.761 176.600 -0.110 0.000 1.049 861 K CA 0.772 56.901 56.287 -0.263 0.000 0.931 861 K CB -0.920 31.290 32.500 -0.484 0.000 0.714 861 K HN 0.329 nan 8.250 nan 0.000 0.440 862 L N 1.418 122.570 121.223 -0.118 0.000 2.017 862 L HA -0.126 4.215 4.340 0.002 0.000 0.208 862 L C 2.180 179.038 176.870 -0.019 0.000 1.073 862 L CA 1.411 56.216 54.840 -0.059 0.000 0.745 862 L CB -0.595 41.423 42.059 -0.068 0.000 0.894 862 L HN 0.073 nan 8.230 nan 0.000 0.432 863 L N -0.559 120.638 121.223 -0.045 0.000 2.013 863 L HA -0.287 4.054 4.340 0.002 0.000 0.212 863 L C 2.280 179.165 176.870 0.024 0.000 1.073 863 L CA 1.655 56.461 54.840 -0.057 0.000 0.753 863 L CB -0.860 41.206 42.059 0.012 0.000 0.890 863 L HN 0.319 nan 8.230 nan 0.000 0.432 864 D N -0.575 119.905 120.400 0.133 0.000 2.182 864 D HA -0.163 4.478 4.640 0.002 0.000 0.201 864 D C 2.341 178.755 176.300 0.190 0.000 0.986 864 D CA 1.598 55.736 54.000 0.230 0.000 0.847 864 D CB -0.096 40.924 40.800 0.367 0.000 0.942 864 D HN 0.358 nan 8.370 nan 0.000 0.467 865 S N -0.464 115.300 115.700 0.107 0.000 2.515 865 S HA -0.056 4.415 4.470 0.002 0.000 0.231 865 S C 2.019 176.670 174.600 0.086 0.000 0.987 865 S CA 0.328 58.585 58.200 0.095 0.000 0.936 865 S CB -0.213 63.021 63.200 0.056 0.000 0.766 865 S HN 0.064 nan 8.310 nan 0.000 0.528 866 V N 1.695 121.644 119.914 0.059 0.000 2.515 866 V HA -0.116 4.005 4.120 0.002 0.000 0.250 866 V C 2.920 179.025 176.094 0.018 0.000 1.058 866 V CA 1.599 63.926 62.300 0.044 0.000 1.064 866 V CB -0.672 31.146 31.823 -0.008 0.000 0.675 866 V HN 0.486 nan 8.190 nan 0.000 0.461 867 Q N -0.324 119.486 119.800 0.016 0.000 2.046 867 Q HA -0.122 4.219 4.340 0.002 0.000 0.200 867 Q C 0.291 176.329 176.000 0.064 0.000 0.975 867 Q CA 1.797 57.594 55.803 -0.008 0.000 0.836 867 Q CB -1.959 26.701 28.738 -0.130 0.000 0.896 867 Q HN 0.519 nan 8.270 nan 0.000 0.428 868 P HA -0.095 nan 4.420 nan 0.000 0.218 868 P C 1.453 178.790 177.300 0.062 0.000 1.148 868 P CA 1.054 64.222 63.100 0.114 0.000 0.822 868 P CB -0.158 31.612 31.700 0.117 0.000 0.784 869 I N -0.560 120.034 120.570 0.040 0.000 2.202 869 I HA -0.223 3.948 4.170 0.002 0.000 0.242 869 I C 2.383 178.470 176.117 -0.051 0.000 1.091 869 I CA 1.404 62.708 61.300 0.008 0.000 1.368 869 I CB -0.974 37.034 38.000 0.013 0.000 1.058 869 I HN -0.092 nan 8.210 nan 0.000 0.410 870 A N 1.137 123.898 122.820 -0.098 0.000 1.917 870 A HA -0.302 4.019 4.320 0.002 0.000 0.219 870 A C 2.344 179.736 177.584 -0.319 0.000 1.182 870 A CA 2.359 54.227 52.037 -0.282 0.000 0.633 870 A CB -0.662 18.180 19.000 -0.264 0.000 0.819 870 A HN 0.366 nan 8.150 nan 0.000 0.448 871 R N 0.239 120.716 120.500 -0.039 0.000 2.081 871 R HA -0.120 4.221 4.340 0.002 0.000 0.235 871 R C 1.932 178.291 176.300 0.098 0.000 1.131 871 R CA 2.047 58.219 56.100 0.119 0.000 0.960 871 R CB -0.503 29.868 30.300 0.119 0.000 0.856 871 R HN 0.676 nan 8.270 nan 0.000 0.436 872 E N 0.150 120.386 120.200 0.060 0.000 2.077 872 E HA -0.173 4.178 4.350 0.002 0.000 0.193 872 E C 1.979 178.653 176.600 0.123 0.000 0.989 872 E CA 1.570 58.027 56.400 0.096 0.000 0.800 872 E CB -0.134 29.609 29.700 0.071 0.000 0.746 872 E HN 0.384 nan 8.360 nan 0.000 0.452 873 L N -0.190 121.046 121.223 0.022 0.000 2.109 873 L HA -0.143 4.199 4.340 0.002 0.000 0.207 873 L C 2.275 179.227 176.870 0.136 0.000 1.086 873 L CA 1.100 55.962 54.840 0.035 0.000 0.760 873 L CB -0.575 41.421 42.059 -0.104 0.000 0.910 873 L HN 0.194 nan 8.230 nan 0.000 0.437 874 H N -0.884 118.232 119.070 0.076 0.000 2.319 874 H HA -0.235 4.322 4.556 0.002 0.000 0.299 874 H C 2.400 177.838 175.328 0.183 0.000 1.092 874 H CA 1.372 57.475 56.048 0.091 0.000 1.302 874 H CB 0.197 29.965 29.762 0.010 0.000 1.373 874 H HN 0.204 nan 8.280 nan 0.000 0.497 875 Q N 0.434 120.415 119.800 0.302 0.000 2.084 875 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 875 Q C 1.998 178.184 176.000 0.309 0.000 0.978 875 Q CA 1.549 57.510 55.803 0.264 0.000 0.844 875 Q CB -0.460 28.396 28.738 0.197 0.000 0.898 875 Q HN 0.494 nan 8.270 nan 0.000 0.426 876 F N -0.016 120.034 119.950 0.168 0.000 2.102 876 F HA -0.098 4.430 4.527 0.002 0.000 0.298 876 F C 1.961 177.860 175.800 0.164 0.000 1.105 876 F CA 1.518 59.604 58.000 0.143 0.000 1.239 876 F CB -0.424 38.643 39.000 0.112 0.000 0.991 876 F HN 0.176 nan 8.300 nan 0.000 0.474 877 A N -0.285 122.807 122.820 0.453 0.000 1.930 877 A HA -0.190 4.131 4.320 0.002 0.000 0.217 877 A C 2.056 179.827 177.584 0.311 0.000 1.175 877 A CA 1.421 53.712 52.037 0.423 0.000 0.627 877 A CB -1.475 17.814 19.000 0.482 0.000 0.815 877 A HN 0.539 nan 8.150 nan 0.000 0.443 878 F N 1.506 121.548 119.950 0.153 0.000 2.075 878 F HA -0.196 4.332 4.527 0.001 0.000 0.297 878 F C 1.790 177.580 175.800 -0.018 0.000 1.113 878 F CA 2.183 60.216 58.000 0.056 0.000 1.218 878 F CB -0.261 38.773 39.000 0.057 0.000 0.984 878 F HN 0.243 nan 8.300 nan 0.000 0.472 879 D N 0.484 120.888 120.400 0.007 0.000 2.123 879 D HA -0.193 4.448 4.640 0.002 0.000 0.196 879 D C 2.280 178.428 176.300 -0.253 0.000 0.992 879 D CA 1.286 55.181 54.000 -0.174 0.000 0.833 879 D CB -0.721 40.009 40.800 -0.117 0.000 0.954 879 D HN 0.266 nan 8.370 nan 0.000 0.455 880 L N 0.589 121.695 121.223 -0.194 0.000 2.046 880 L HA -0.094 4.247 4.340 0.002 0.000 0.208 880 L C 2.179 178.997 176.870 -0.088 0.000 1.077 880 L CA 1.203 55.990 54.840 -0.089 0.000 0.747 880 L CB -0.878 41.211 42.059 0.049 0.000 0.896 880 L HN 0.036 nan 8.230 nan 0.000 0.432 881 L N -1.019 120.041 121.223 -0.272 0.000 2.083 881 L HA -0.166 4.175 4.340 0.002 0.000 0.209 881 L C 2.283 178.867 176.870 -0.477 0.000 1.083 881 L CA 1.465 55.863 54.840 -0.737 0.000 0.752 881 L CB -0.460 40.975 42.059 -1.039 0.000 0.899 881 L HN 0.178 nan 8.230 nan 0.000 0.433 882 I N 0.645 120.925 120.570 -0.483 0.000 2.226 882 I HA -0.259 3.912 4.170 0.002 0.000 0.245 882 I C 2.133 178.109 176.117 -0.235 0.000 1.100 882 I CA 1.729 62.812 61.300 -0.361 0.000 1.374 882 I CB -1.366 36.375 38.000 -0.431 0.000 1.057 882 I HN 0.527 nan 8.210 nan 0.000 0.413 883 K N 1.003 121.230 120.400 -0.289 0.000 2.410 883 K HA 0.138 4.459 4.320 0.002 0.000 0.200 883 K C 1.654 177.989 176.600 -0.442 0.000 1.023 883 K CA 0.526 56.577 56.287 -0.393 0.000 1.149 883 K CB 0.021 32.369 32.500 -0.253 0.000 0.859 883 K HN 0.203 nan 8.250 nan 0.000 0.514 884 S N 2.915 118.450 115.700 -0.275 0.000 2.401 884 S HA -0.310 4.161 4.470 0.002 0.000 0.236 884 S C 1.924 176.461 174.600 -0.104 0.000 1.058 884 S CA 1.697 59.863 58.200 -0.057 0.000 1.151 884 S CB -1.472 61.755 63.200 0.045 0.000 1.049 884 S HN 0.732 nan 8.310 nan 0.000 0.432 885 H N 0.107 119.189 119.070 0.019 0.000 2.570 885 H HA 0.199 4.756 4.556 0.002 0.000 0.280 885 H C 1.072 176.411 175.328 0.019 0.000 1.038 885 H CA 0.910 56.971 56.048 0.020 0.000 1.186 885 H CB -0.382 29.378 29.762 -0.003 0.000 1.339 885 H HN 0.397 nan 8.280 nan 0.000 0.615 886 M N 0.703 120.137 119.600 -0.277 0.000 2.251 886 M HA 0.049 4.530 4.480 0.002 0.000 0.308 886 M C 1.610 177.872 176.300 -0.063 0.000 0.967 886 M CA 0.380 55.601 55.300 -0.132 0.000 1.103 886 M CB 0.795 33.279 32.600 -0.193 0.000 1.815 886 M HN 0.248 nan 8.290 nan 0.000 0.623 887 V N -2.535 117.356 119.914 -0.038 0.000 3.483 887 V HA 0.306 4.427 4.120 0.002 0.000 0.301 887 V C 0.954 177.135 176.094 0.145 0.000 1.389 887 V CA 0.569 62.910 62.300 0.068 0.000 1.101 887 V CB -0.110 31.796 31.823 0.139 0.000 0.971 887 V HN 0.538 nan 8.190 nan 0.000 0.434 888 S N -0.200 115.555 115.700 0.093 0.000 3.631 888 S HA -0.156 4.315 4.470 0.002 0.000 0.366 888 S C -0.149 174.516 174.600 0.109 0.000 0.993 888 S CA 0.704 58.963 58.200 0.097 0.000 1.167 888 S CB -1.742 61.510 63.200 0.087 0.000 0.909 888 S HN 0.998 nan 8.310 nan 0.000 0.478 889 V N 3.005 122.995 119.914 0.126 0.000 2.398 889 V HA 0.459 4.580 4.120 0.002 0.000 0.286 889 V C 0.180 176.351 176.094 0.128 0.000 1.026 889 V CA -0.799 61.557 62.300 0.093 0.000 0.868 889 V CB 1.746 33.622 31.823 0.088 0.000 0.982 889 V HN 0.535 nan 8.190 nan 0.000 0.443 890 D N 4.027 124.446 120.400 0.032 0.000 2.210 890 D HA 0.420 5.061 4.640 0.002 0.000 0.249 890 D C -0.816 175.446 176.300 -0.063 0.000 1.062 890 D CA 0.008 54.051 54.000 0.072 0.000 0.891 890 D CB 1.852 42.674 40.800 0.037 0.000 1.186 890 D HN 0.266 nan 8.370 nan 0.000 0.432 891 F N 1.864 121.826 119.950 0.020 0.000 2.375 891 F HA 0.297 4.825 4.527 0.003 0.000 0.361 891 F C -1.779 174.026 175.800 0.009 0.000 1.117 891 F CA -1.838 56.174 58.000 0.019 0.000 1.037 891 F CB 1.344 40.359 39.000 0.025 0.000 1.192 891 F HN -0.020 nan 8.300 nan 0.000 0.452 892 P HA 0.068 nan 4.420 nan 0.000 0.271 892 P C 0.999 178.344 177.300 0.075 0.000 1.233 892 P CA -0.265 62.867 63.100 0.053 0.000 0.789 892 P CB 0.875 32.575 31.700 -0.001 0.000 0.951 893 E N 0.053 120.277 120.200 0.040 0.000 2.023 893 E HA -0.219 4.132 4.350 0.002 0.000 0.196 893 E C 1.604 178.216 176.600 0.021 0.000 1.003 893 E CA 1.514 57.934 56.400 0.033 0.000 0.809 893 E CB -0.196 29.511 29.700 0.011 0.000 0.755 893 E HN 0.234 nan 8.360 nan 0.000 0.449 894 M N -0.107 119.485 119.600 -0.015 0.000 2.279 894 M HA -0.120 4.361 4.480 0.002 0.000 0.264 894 M C 1.955 178.224 176.300 -0.052 0.000 1.062 894 M CA 1.240 56.509 55.300 -0.051 0.000 1.099 894 M CB -0.430 32.111 32.600 -0.098 0.000 1.394 894 M HN 0.211 nan 8.290 nan 0.000 0.426 895 M N -1.311 118.287 119.600 -0.003 0.000 2.216 895 M HA 0.055 4.536 4.480 0.002 0.000 0.264 895 M C 2.274 178.701 176.300 0.211 0.000 1.080 895 M CA 1.436 56.781 55.300 0.075 0.000 1.153 895 M CB -1.548 31.133 32.600 0.135 0.000 1.356 895 M HN 0.252 nan 8.290 nan 0.000 0.432 896 A N 0.037 122.987 122.820 0.218 0.000 1.986 896 A HA -0.221 4.100 4.320 0.002 0.000 0.220 896 A C 2.124 179.740 177.584 0.053 0.000 1.171 896 A CA 2.211 54.304 52.037 0.094 0.000 0.640 896 A CB -0.689 18.348 19.000 0.063 0.000 0.811 896 A HN 0.520 nan 8.150 nan 0.000 0.451 897 E N -0.329 119.905 120.200 0.057 0.000 2.046 897 E HA -0.051 4.300 4.350 0.002 0.000 0.190 897 E C 1.749 178.395 176.600 0.077 0.000 0.982 897 E CA 1.038 57.466 56.400 0.047 0.000 0.800 897 E CB -0.229 29.486 29.700 0.024 0.000 0.756 897 E HN 0.622 nan 8.360 nan 0.000 0.449 898 I N 0.545 121.164 120.570 0.083 0.000 2.394 898 I HA -0.215 3.956 4.170 0.002 0.000 0.251 898 I C 1.874 178.143 176.117 0.254 0.000 1.136 898 I CA 0.863 62.250 61.300 0.146 0.000 1.425 898 I CB -0.036 38.010 38.000 0.075 0.000 1.079 898 I HN 0.214 nan 8.210 nan 0.000 0.425 899 I N -0.209 120.517 120.570 0.260 0.000 2.876 899 I HA -0.129 4.042 4.170 0.002 0.000 0.264 899 I C 2.193 178.466 176.117 0.259 0.000 1.204 899 I CA 0.989 62.478 61.300 0.316 0.000 1.485 899 I CB -0.185 38.019 38.000 0.339 0.000 1.103 899 I HN 0.273 nan 8.210 nan 0.000 0.446 900 S N -0.871 114.928 115.700 0.165 0.000 2.511 900 S HA 0.129 4.601 4.470 0.002 0.000 0.214 900 S C 1.463 176.143 174.600 0.135 0.000 0.997 900 S CA -0.086 58.211 58.200 0.162 0.000 0.908 900 S CB 0.298 63.538 63.200 0.067 0.000 0.803 900 S HN 0.157 nan 8.310 nan 0.000 0.504 901 V N 0.990 120.975 119.914 0.119 0.000 2.806 901 V HA 0.133 4.254 4.120 0.002 0.000 0.239 901 V C 2.447 178.608 176.094 0.111 0.000 1.113 901 V CA 0.602 62.959 62.300 0.095 0.000 1.137 901 V CB -0.101 31.767 31.823 0.074 0.000 0.865 901 V HN 0.327 nan 8.190 nan 0.000 0.482 902 Q N -0.210 119.682 119.800 0.152 0.000 2.226 902 Q HA 0.094 4.435 4.340 0.002 0.000 0.199 902 Q C 2.310 178.396 176.000 0.143 0.000 0.945 902 Q CA 0.987 56.912 55.803 0.204 0.000 0.861 902 Q CB -0.230 28.667 28.738 0.265 0.000 0.953 902 Q HN 0.481 nan 8.270 nan 0.000 0.490 903 V N 2.149 122.140 119.914 0.128 0.000 2.427 903 V HA -0.156 3.966 4.120 0.002 0.000 0.248 903 V C -0.782 175.234 176.094 -0.131 0.000 1.051 903 V CA 1.744 64.034 62.300 -0.017 0.000 1.048 903 V CB -1.589 30.306 31.823 0.119 0.000 0.666 903 V HN 0.190 nan 8.190 nan 0.000 0.456 904 P HA -0.148 nan 4.420 nan 0.000 0.219 904 P C 1.503 178.695 177.300 -0.181 0.000 1.146 904 P CA 1.305 64.252 63.100 -0.254 0.000 0.808 904 P CB -0.063 31.539 31.700 -0.164 0.000 0.779 905 K N -0.758 119.576 120.400 -0.110 0.000 2.148 905 K HA -0.062 4.259 4.320 0.002 0.000 0.204 905 K C 1.985 178.474 176.600 -0.185 0.000 1.050 905 K CA 1.141 57.355 56.287 -0.122 0.000 0.942 905 K CB -0.485 31.965 32.500 -0.083 0.000 0.724 905 K HN 0.220 nan 8.250 nan 0.000 0.446 906 I N 0.974 121.412 120.570 -0.219 0.000 2.286 906 I HA -0.227 3.944 4.170 0.002 0.000 0.245 906 I C 2.076 178.079 176.117 -0.190 0.000 1.104 906 I CA 1.014 62.167 61.300 -0.245 0.000 1.397 906 I CB -0.185 37.606 38.000 -0.347 0.000 1.072 906 I HN 0.061 nan 8.210 nan 0.000 0.417 907 L N 0.422 121.519 121.223 -0.210 0.000 2.201 907 L HA -0.126 4.215 4.340 0.002 0.000 0.212 907 L C 2.468 179.246 176.870 -0.152 0.000 1.105 907 L CA 1.307 56.040 54.840 -0.178 0.000 0.775 907 L CB -0.579 41.320 42.059 -0.266 0.000 0.913 907 L HN 0.334 nan 8.230 nan 0.000 0.440 908 S N -0.704 114.899 115.700 -0.161 0.000 2.603 908 S HA 0.158 4.629 4.470 0.002 0.000 0.220 908 S C 1.539 176.082 174.600 -0.096 0.000 0.967 908 S CA 0.323 58.451 58.200 -0.120 0.000 0.920 908 S CB 0.235 63.367 63.200 -0.114 0.000 0.773 908 S HN 0.541 nan 8.310 nan 0.000 0.529 909 G N 1.379 110.117 108.800 -0.103 0.000 2.159 909 G HA2 -0.310 3.651 3.960 0.002 0.000 0.256 909 G HA3 -0.310 3.651 3.960 0.002 0.000 0.256 909 G C 0.722 175.560 174.900 -0.103 0.000 0.977 909 G CA 0.515 45.562 45.100 -0.088 0.000 0.652 909 G HN 0.544 nan 8.290 nan 0.000 0.531 910 K N -0.859 119.467 120.400 -0.122 0.000 2.288 910 K HA 0.314 4.635 4.320 0.002 0.000 0.201 910 K C 0.726 177.212 176.600 -0.191 0.000 1.048 910 K CA 1.060 57.268 56.287 -0.131 0.000 0.956 910 K CB 0.328 32.757 32.500 -0.117 0.000 0.746 910 K HN 0.307 nan 8.250 nan 0.000 0.461 911 V N 1.563 121.329 119.914 -0.248 0.000 2.531 911 V HA 0.283 4.404 4.120 0.002 0.000 0.301 911 V C -0.744 175.196 176.094 -0.257 0.000 1.034 911 V CA -0.869 61.211 62.300 -0.366 0.000 0.865 911 V CB 1.786 33.210 31.823 -0.665 0.000 0.995 911 V HN 0.021 nan 8.190 nan 0.000 0.424 912 K N 5.429 125.703 120.400 -0.211 0.000 2.422 912 K HA 0.571 4.892 4.320 0.002 0.000 0.251 912 K C -2.827 173.690 176.600 -0.139 0.000 0.933 912 K CA -1.891 54.319 56.287 -0.130 0.000 0.798 912 K CB 2.915 35.374 32.500 -0.069 0.000 1.238 912 K HN 0.346 nan 8.250 nan 0.000 0.428 913 P HA 0.069 nan 4.420 nan 0.000 0.269 913 P C -0.493 176.642 177.300 -0.275 0.000 1.215 913 P CA 0.123 63.060 63.100 -0.271 0.000 0.780 913 P CB 0.514 31.911 31.700 -0.505 0.000 0.898 914 I N 2.798 123.207 120.570 -0.267 0.000 2.291 914 I HA 0.190 4.361 4.170 0.002 0.000 0.290 914 I C 0.211 176.129 176.117 -0.332 0.000 1.050 914 I CA -0.529 60.645 61.300 -0.209 0.000 1.245 914 I CB -0.159 37.767 38.000 -0.123 0.000 1.405 914 I HN 0.271 nan 8.210 nan 0.000 0.478 915 Y N 4.890 125.120 120.300 -0.118 0.000 2.310 915 Y HA 0.220 4.771 4.550 0.002 0.000 0.326 915 Y C 0.737 176.548 175.900 -0.147 0.000 1.151 915 Y CA -0.301 57.749 58.100 -0.084 0.000 1.195 915 Y CB 1.106 39.569 38.460 0.005 0.000 1.210 915 Y HN 0.415 nan 8.280 nan 0.000 0.483 916 F N -0.280 119.743 119.950 0.121 0.000 2.234 916 F HA -0.067 4.461 4.527 0.001 0.000 0.296 916 F C 1.205 176.875 175.800 -0.217 0.000 1.089 916 F CA 1.048 58.991 58.000 -0.095 0.000 1.343 916 F CB 0.007 38.860 39.000 -0.246 0.000 1.040 916 F HN 0.494 nan 8.300 nan 0.000 0.498 917 H N 0.000 119.234 119.070 0.274 0.000 2.539 917 H HA 0.000 4.557 4.556 0.001 0.000 0.296 917 H CA 0.000 56.143 56.048 0.159 0.000 1.023 917 H CB 0.000 29.828 29.762 0.110 0.000 1.292 917 H HN 0.000 nan 8.280 nan 0.000 0.496