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 1t63_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 0.000 175.002 174.990 0.020 0.000 1.270 669 C CA 0.000 59.027 59.018 0.015 0.000 1.963 669 C CB 0.000 27.748 27.740 0.014 0.000 2.134 670 Q N 2.034 121.847 119.800 0.022 0.000 2.259 670 Q HA 0.560 4.902 4.340 0.004 0.000 0.246 670 Q C -2.175 173.846 176.000 0.036 0.000 0.920 670 Q CA -1.461 54.358 55.803 0.027 0.000 0.895 670 Q CB 1.114 29.866 28.738 0.023 0.000 1.220 670 Q HN 0.486 nan 8.270 nan 0.000 0.439 671 P HA 0.086 nan 4.420 nan 0.000 0.249 671 P C 0.259 177.599 177.300 0.067 0.000 1.737 671 P CA 0.099 63.237 63.100 0.062 0.000 1.128 671 P CB -0.018 31.719 31.700 0.062 0.000 1.942 672 I N 0.755 121.368 120.570 0.071 0.000 2.151 672 I HA -0.301 3.872 4.170 0.004 0.000 0.243 672 I C 2.094 178.272 176.117 0.102 0.000 1.080 672 I CA 1.547 62.889 61.300 0.070 0.000 1.339 672 I CB -0.486 37.553 38.000 0.065 0.000 1.039 672 I HN 0.122 nan 8.210 nan 0.000 0.409 673 F N 1.352 121.285 119.950 -0.028 0.000 2.113 673 F HA -0.174 4.356 4.527 0.004 0.000 0.297 673 F C 2.250 178.044 175.800 -0.010 0.000 1.103 673 F CA 1.579 59.554 58.000 -0.042 0.000 1.248 673 F CB -0.340 38.613 39.000 -0.078 0.000 0.999 673 F HN -0.127 nan 8.300 nan 0.000 0.475 674 L N 0.058 121.287 121.223 0.009 0.000 2.083 674 L HA -0.255 4.087 4.340 0.004 0.000 0.209 674 L C 2.204 179.023 176.870 -0.085 0.000 1.083 674 L CA 1.119 55.913 54.840 -0.076 0.000 0.752 674 L CB -0.778 41.305 42.059 0.040 0.000 0.899 674 L HN 0.161 nan 8.230 nan 0.000 0.433 675 N N -0.313 118.365 118.700 -0.037 0.000 2.069 675 N HA -0.164 4.578 4.740 0.004 0.000 0.191 675 N C 1.831 177.310 175.510 -0.051 0.000 1.031 675 N CA 1.356 54.391 53.050 -0.024 0.000 0.852 675 N CB -0.556 37.930 38.487 -0.001 0.000 1.018 675 N HN 0.084 nan 8.380 nan 0.000 0.423 676 V N 1.745 121.605 119.914 -0.090 0.000 2.237 676 V HA -0.194 3.929 4.120 0.004 0.000 0.245 676 V C 2.416 178.439 176.094 -0.118 0.000 1.046 676 V CA 1.305 63.544 62.300 -0.101 0.000 1.007 676 V CB -0.708 31.043 31.823 -0.120 0.000 0.638 676 V HN 0.263 nan 8.190 nan 0.000 0.445 677 L N -0.021 121.065 121.223 -0.229 0.000 2.081 677 L HA -0.243 4.100 4.340 0.004 0.000 0.212 677 L C 2.642 179.510 176.870 -0.004 0.000 1.080 677 L CA 2.098 56.858 54.840 -0.133 0.000 0.754 677 L CB -0.629 41.282 42.059 -0.247 0.000 0.893 677 L HN 0.441 nan 8.230 nan 0.000 0.433 678 E N 0.550 120.735 120.200 -0.025 0.000 2.072 678 E HA -0.158 4.195 4.350 0.004 0.000 0.190 678 E C 2.129 178.751 176.600 0.036 0.000 0.982 678 E CA 1.389 57.800 56.400 0.018 0.000 0.803 678 E CB -0.073 29.634 29.700 0.012 0.000 0.755 678 E HN 0.338 nan 8.360 nan 0.000 0.453 679 A N 1.117 123.950 122.820 0.022 0.000 1.933 679 A HA -0.102 4.221 4.320 0.004 0.000 0.218 679 A C 2.272 179.890 177.584 0.057 0.000 1.175 679 A CA 1.604 53.659 52.037 0.031 0.000 0.628 679 A CB -0.914 18.094 19.000 0.013 0.000 0.814 679 A HN 0.540 nan 8.150 nan 0.000 0.444 680 I N -2.739 117.879 120.570 0.080 0.000 3.684 680 I HA 0.188 4.360 4.170 0.004 0.000 0.304 680 I C 0.541 176.817 176.117 0.265 0.000 1.278 680 I CA 0.011 61.398 61.300 0.145 0.000 1.272 680 I CB -0.266 37.796 38.000 0.103 0.000 1.029 680 I HN 0.091 nan 8.210 nan 0.000 0.458 681 E N 3.990 124.308 120.200 0.197 0.000 2.498 681 E HA 0.160 4.513 4.350 0.004 0.000 0.252 681 E C -2.021 174.634 176.600 0.091 0.000 1.025 681 E CA -1.479 54.999 56.400 0.130 0.000 0.938 681 E CB 0.093 29.842 29.700 0.082 0.000 0.947 681 E HN 0.272 nan 8.360 nan 0.000 0.478 682 P HA 0.088 nan 4.420 nan 0.000 0.269 682 P C 0.025 177.359 177.300 0.056 0.000 1.211 682 P CA 0.127 63.285 63.100 0.095 0.000 0.781 682 P CB 0.775 32.508 31.700 0.056 0.000 0.877 683 G N 0.191 109.039 108.800 0.080 0.000 2.574 683 G HA2 0.375 4.337 3.960 0.004 0.000 0.248 683 G HA3 0.375 4.337 3.960 0.004 0.000 0.248 683 G C -0.599 174.282 174.900 -0.032 0.000 1.422 683 G CA -0.579 44.540 45.100 0.032 0.000 1.051 683 G HN 0.406 nan 8.290 nan 0.000 0.560 684 V N -0.345 119.554 119.914 -0.024 0.000 2.614 684 V HA 0.373 4.496 4.120 0.004 0.000 0.291 684 V C -0.045 175.998 176.094 -0.084 0.000 1.049 684 V CA -0.177 62.102 62.300 -0.034 0.000 1.038 684 V CB 1.187 33.012 31.823 0.002 0.000 0.980 684 V HN 0.343 nan 8.190 nan 0.000 0.481 685 V N 3.944 123.801 119.914 -0.096 0.000 2.525 685 V HA 0.359 4.482 4.120 0.004 0.000 0.299 685 V C -0.153 175.915 176.094 -0.043 0.000 1.034 685 V CA -0.543 61.676 62.300 -0.135 0.000 0.863 685 V CB 1.691 33.356 31.823 -0.263 0.000 0.999 685 V HN 1.009 nan 8.190 nan 0.000 0.423 686 C N 2.801 122.089 119.300 -0.021 0.000 2.351 686 C HA 0.697 5.159 4.460 0.004 0.000 0.359 686 C C 1.689 176.679 174.990 0.001 0.000 1.193 686 C CA 0.231 59.251 59.018 0.003 0.000 2.270 686 C CB 1.412 29.160 27.740 0.013 0.000 2.369 686 C HN 1.024 nan 8.230 nan 0.000 0.553 687 A N 0.659 123.486 122.820 0.011 0.000 2.044 687 A HA 0.467 4.790 4.320 0.004 0.000 0.213 687 A C 1.611 179.211 177.584 0.027 0.000 1.169 687 A CA 1.019 53.061 52.037 0.008 0.000 0.724 687 A CB -0.700 18.300 19.000 -0.001 0.000 0.840 687 A HN 2.142 nan 8.150 nan 0.000 0.463 688 G N -0.843 107.982 108.800 0.041 0.000 2.142 688 G HA2 -0.250 3.712 3.960 0.004 0.000 0.225 688 G HA3 -0.250 3.712 3.960 0.004 0.000 0.225 688 G C 0.021 174.959 174.900 0.062 0.000 1.015 688 G CA 0.316 45.438 45.100 0.036 0.000 0.716 688 G HN 0.916 nan 8.290 nan 0.000 0.508 689 H N 0.441 119.500 119.070 -0.017 0.000 2.582 689 H HA 0.425 4.984 4.556 0.004 0.000 0.345 689 H C -0.759 174.562 175.328 -0.012 0.000 1.104 689 H CA 0.231 56.270 56.048 -0.015 0.000 1.390 689 H CB 1.355 31.115 29.762 -0.004 0.000 1.461 689 H HN 0.128 nan 8.280 nan 0.000 0.551 690 D N 3.591 123.639 120.400 -0.586 0.000 2.485 690 D HA 0.038 4.680 4.640 0.004 0.000 0.221 690 D C 0.403 176.411 176.300 -0.488 0.000 1.112 690 D CA -0.414 53.349 54.000 -0.395 0.000 0.911 690 D CB -0.050 40.594 40.800 -0.260 0.000 1.019 690 D HN 0.496 nan 8.370 nan 0.000 0.516 691 N N 2.728 121.294 118.700 -0.224 0.000 2.519 691 N HA -0.122 4.621 4.740 0.004 0.000 0.186 691 N C 0.519 175.997 175.510 -0.054 0.000 1.062 691 N CA 0.436 53.453 53.050 -0.054 0.000 0.910 691 N CB 0.080 38.597 38.487 0.049 0.000 0.958 691 N HN 0.476 nan 8.380 nan 0.000 0.445 692 N N 0.316 118.966 118.700 -0.084 0.000 2.409 692 N HA -0.042 4.700 4.740 0.004 0.000 0.179 692 N C 0.162 175.642 175.510 -0.051 0.000 1.032 692 N CA 0.641 53.658 53.050 -0.054 0.000 0.898 692 N CB 0.144 38.600 38.487 -0.052 0.000 0.971 692 N HN 0.152 nan 8.380 nan 0.000 0.441 693 Q N 0.747 120.499 119.800 -0.080 0.000 2.235 693 Q HA 0.353 4.696 4.340 0.004 0.000 0.250 693 Q C -2.265 173.728 176.000 -0.010 0.000 0.909 693 Q CA -1.970 53.802 55.803 -0.052 0.000 0.910 693 Q CB 0.339 29.031 28.738 -0.076 0.000 1.223 693 Q HN 0.072 nan 8.270 nan 0.000 0.432 694 P HA -0.045 nan 4.420 nan 0.000 0.264 694 P C -0.698 176.651 177.300 0.083 0.000 1.183 694 P CA 0.172 63.304 63.100 0.052 0.000 0.763 694 P CB 0.493 32.222 31.700 0.048 0.000 0.807 695 D N 1.298 121.776 120.400 0.129 0.000 2.417 695 D HA 0.155 4.797 4.640 0.004 0.000 0.250 695 D C 0.254 176.614 176.300 0.100 0.000 1.166 695 D CA 0.762 54.837 54.000 0.126 0.000 0.881 695 D CB 0.341 41.227 40.800 0.143 0.000 1.164 695 D HN 0.333 nan 8.370 nan 0.000 0.467 696 S N 1.403 117.151 115.700 0.080 0.000 2.549 696 S HA 0.252 4.724 4.470 0.004 0.000 0.280 696 S C 0.640 175.299 174.600 0.099 0.000 1.109 696 S CA -0.906 57.349 58.200 0.092 0.000 0.905 696 S CB 1.292 64.544 63.200 0.086 0.000 1.081 696 S HN 0.316 nan 8.310 nan 0.000 0.477 697 F N 2.767 122.712 119.950 -0.008 0.000 2.087 697 F HA -0.123 4.406 4.527 0.004 0.000 0.299 697 F C 2.363 178.176 175.800 0.023 0.000 1.100 697 F CA 2.453 60.454 58.000 0.002 0.000 1.226 697 F CB -0.905 38.098 39.000 0.005 0.000 0.983 697 F HN 0.841 nan 8.300 nan 0.000 0.479 698 A N 0.296 123.076 122.820 -0.067 0.000 1.877 698 A HA -0.033 4.289 4.320 0.004 0.000 0.216 698 A C 2.443 179.936 177.584 -0.150 0.000 1.186 698 A CA 2.012 53.950 52.037 -0.165 0.000 0.620 698 A CB -1.622 17.384 19.000 0.009 0.000 0.822 698 A HN 0.564 nan 8.150 nan 0.000 0.443 699 A N -0.369 122.424 122.820 -0.046 0.000 1.898 699 A HA 0.002 4.325 4.320 0.004 0.000 0.216 699 A C 2.194 179.788 177.584 0.016 0.000 1.181 699 A CA 1.456 53.506 52.037 0.022 0.000 0.620 699 A CB -0.585 18.471 19.000 0.094 0.000 0.819 699 A HN 0.465 nan 8.150 nan 0.000 0.442 700 L N -0.688 120.500 121.223 -0.058 0.000 1.994 700 L HA -0.149 4.194 4.340 0.004 0.000 0.208 700 L C 2.476 179.242 176.870 -0.173 0.000 1.071 700 L CA 0.739 55.501 54.840 -0.131 0.000 0.745 700 L CB -0.474 41.515 42.059 -0.116 0.000 0.892 700 L HN 0.282 nan 8.230 nan 0.000 0.431 701 L N -0.647 120.404 121.223 -0.288 0.000 2.093 701 L HA -0.150 4.192 4.340 0.004 0.000 0.208 701 L C 2.677 179.362 176.870 -0.310 0.000 1.085 701 L CA 1.531 56.171 54.840 -0.333 0.000 0.755 701 L CB -1.156 40.585 42.059 -0.530 0.000 0.904 701 L HN 0.240 nan 8.230 nan 0.000 0.435 702 S N -0.607 114.938 115.700 -0.258 0.000 2.382 702 S HA -0.135 4.337 4.470 0.004 0.000 0.228 702 S C 2.195 176.698 174.600 -0.162 0.000 1.027 702 S CA 1.324 59.398 58.200 -0.211 0.000 0.991 702 S CB 0.022 63.148 63.200 -0.122 0.000 0.823 702 S HN 0.385 nan 8.310 nan 0.000 0.469 703 S N 1.418 117.051 115.700 -0.112 0.000 2.383 703 S HA 0.093 4.566 4.470 0.004 0.000 0.227 703 S C 1.765 176.271 174.600 -0.157 0.000 1.026 703 S CA 0.715 58.868 58.200 -0.078 0.000 0.981 703 S CB -0.311 62.871 63.200 -0.029 0.000 0.818 703 S HN 0.357 nan 8.310 nan 0.000 0.472 704 L N 1.658 122.739 121.223 -0.236 0.000 2.046 704 L HA -0.131 4.211 4.340 0.004 0.000 0.208 704 L C 2.185 178.921 176.870 -0.224 0.000 1.077 704 L CA 0.885 55.545 54.840 -0.300 0.000 0.747 704 L CB -0.580 41.241 42.059 -0.397 0.000 0.896 704 L HN 0.268 nan 8.230 nan 0.000 0.432 705 N N -0.196 118.352 118.700 -0.254 0.000 2.120 705 N HA -0.221 4.522 4.740 0.004 0.000 0.188 705 N C 1.813 177.222 175.510 -0.168 0.000 1.024 705 N CA 1.225 54.118 53.050 -0.261 0.000 0.852 705 N CB -0.181 38.016 38.487 -0.484 0.000 1.003 705 N HN 0.279 nan 8.380 nan 0.000 0.424 706 E N 1.190 121.305 120.200 -0.143 0.000 2.072 706 E HA -0.093 4.260 4.350 0.004 0.000 0.191 706 E C 1.881 178.440 176.600 -0.069 0.000 0.985 706 E CA 0.506 56.854 56.400 -0.087 0.000 0.801 706 E CB -0.465 29.197 29.700 -0.062 0.000 0.750 706 E HN 0.207 nan 8.360 nan 0.000 0.452 707 L N 0.034 121.210 121.223 -0.079 0.000 2.083 707 L HA 0.022 4.365 4.340 0.004 0.000 0.209 707 L C 2.145 178.989 176.870 -0.044 0.000 1.083 707 L CA 2.382 57.188 54.840 -0.057 0.000 0.752 707 L CB -1.035 40.980 42.059 -0.074 0.000 0.899 707 L HN 0.243 nan 8.230 nan 0.000 0.433 708 G N -1.164 107.600 108.800 -0.060 0.000 2.418 708 G HA2 -0.342 3.621 3.960 0.004 0.000 0.217 708 G HA3 -0.342 3.621 3.960 0.004 0.000 0.217 708 G C 1.478 176.322 174.900 -0.093 0.000 1.158 708 G CA 0.856 45.927 45.100 -0.049 0.000 0.771 708 G HN 0.483 nan 8.290 nan 0.000 0.545 709 E N 0.551 120.693 120.200 -0.096 0.000 2.077 709 E HA -0.089 4.263 4.350 0.004 0.000 0.193 709 E C 2.634 179.215 176.600 -0.031 0.000 0.989 709 E CA 1.065 57.415 56.400 -0.084 0.000 0.800 709 E CB -0.156 29.507 29.700 -0.061 0.000 0.746 709 E HN 0.435 nan 8.360 nan 0.000 0.452 710 R N -0.208 120.288 120.500 -0.007 0.000 2.075 710 R HA -0.090 4.252 4.340 0.004 0.000 0.232 710 R C 2.589 178.943 176.300 0.091 0.000 1.126 710 R CA 1.672 57.798 56.100 0.044 0.000 0.963 710 R CB -0.265 30.047 30.300 0.021 0.000 0.858 710 R HN 0.330 nan 8.270 nan 0.000 0.435 711 Q N 0.327 120.146 119.800 0.030 0.000 2.230 711 Q HA -0.103 4.239 4.340 0.004 0.000 0.202 711 Q C 2.032 178.085 176.000 0.088 0.000 0.963 711 Q CA 0.656 56.484 55.803 0.042 0.000 0.866 711 Q CB 0.001 28.752 28.738 0.022 0.000 0.931 711 Q HN 0.169 nan 8.270 nan 0.000 0.452 712 L N 0.023 121.267 121.223 0.034 0.000 2.093 712 L HA -0.142 4.201 4.340 0.004 0.000 0.208 712 L C 2.045 178.940 176.870 0.041 0.000 1.085 712 L CA 1.304 56.146 54.840 0.002 0.000 0.755 712 L CB -0.324 41.661 42.059 -0.124 0.000 0.904 712 L HN -0.033 nan 8.230 nan 0.000 0.435 713 V N -0.765 119.184 119.914 0.058 0.000 2.343 713 V HA -0.325 3.798 4.120 0.004 0.000 0.247 713 V C 2.386 178.501 176.094 0.036 0.000 1.051 713 V CA 2.039 64.362 62.300 0.038 0.000 1.036 713 V CB -0.868 30.976 31.823 0.036 0.000 0.654 713 V HN 0.551 nan 8.190 nan 0.000 0.451 714 H N -0.988 118.095 119.070 0.022 0.000 2.428 714 H HA -0.043 4.516 4.556 0.004 0.000 0.296 714 H C 2.119 177.494 175.328 0.078 0.000 1.062 714 H CA 1.483 57.555 56.048 0.040 0.000 1.350 714 H CB -0.173 29.600 29.762 0.018 0.000 1.403 714 H HN 0.221 nan 8.280 nan 0.000 0.533 715 V N -0.241 119.783 119.914 0.184 0.000 2.515 715 V HA -0.188 3.935 4.120 0.004 0.000 0.250 715 V C 2.228 178.445 176.094 0.204 0.000 1.058 715 V CA 1.199 63.623 62.300 0.206 0.000 1.064 715 V CB -0.369 31.552 31.823 0.163 0.000 0.675 715 V HN 0.263 nan 8.190 nan 0.000 0.461 716 V N -0.052 119.923 119.914 0.101 0.000 2.307 716 V HA -0.258 3.864 4.120 0.004 0.000 0.245 716 V C 2.380 178.475 176.094 0.001 0.000 1.045 716 V CA 2.021 64.341 62.300 0.034 0.000 1.024 716 V CB -0.672 31.167 31.823 0.026 0.000 0.651 716 V HN 0.537 nan 8.190 nan 0.000 0.449 717 K N -1.075 119.339 120.400 0.023 0.000 2.097 717 K HA -0.227 4.095 4.320 0.004 0.000 0.205 717 K C 1.917 178.540 176.600 0.038 0.000 1.050 717 K CA 1.869 58.158 56.287 0.004 0.000 0.938 717 K CB -0.303 32.178 32.500 -0.031 0.000 0.718 717 K HN 0.640 nan 8.250 nan 0.000 0.442 718 W N 1.653 122.895 121.300 -0.096 0.000 2.379 718 W HA -0.137 4.525 4.660 0.003 0.000 0.307 718 W C 2.166 178.573 176.519 -0.187 0.000 1.200 718 W CA 1.803 59.088 57.345 -0.099 0.000 1.297 718 W CB -0.469 28.953 29.460 -0.063 0.000 1.140 718 W HN 0.037 nan 8.180 nan 0.000 0.507 719 A N 1.038 123.632 122.820 -0.378 0.000 1.883 719 A HA -0.250 4.073 4.320 0.004 0.000 0.217 719 A C 1.990 178.951 177.584 -1.038 0.000 1.186 719 A CA 2.189 53.626 52.037 -1.000 0.000 0.624 719 A CB -0.901 17.535 19.000 -0.939 0.000 0.822 719 A HN 0.388 nan 8.150 nan 0.000 0.444 720 K N -0.483 119.588 120.400 -0.549 0.000 2.281 720 K HA -0.085 4.237 4.320 0.004 0.000 0.203 720 K C 1.765 178.308 176.600 -0.096 0.000 1.046 720 K CA 1.055 57.244 56.287 -0.164 0.000 0.938 720 K CB -0.255 32.233 32.500 -0.019 0.000 0.737 720 K HN 0.474 nan 8.250 nan 0.000 0.458 721 A N 0.785 123.487 122.820 -0.197 0.000 2.275 721 A HA 0.149 4.472 4.320 0.004 0.000 0.212 721 A C 0.699 178.185 177.584 -0.163 0.000 1.201 721 A CA -0.154 51.803 52.037 -0.132 0.000 0.843 721 A CB 0.042 18.979 19.000 -0.104 0.000 0.873 721 A HN 0.083 nan 8.150 nan 0.000 0.492 722 L N 1.172 122.237 121.223 -0.264 0.000 2.380 722 L HA 0.235 4.578 4.340 0.004 0.000 0.273 722 L C -2.280 174.654 176.870 0.108 0.000 1.138 722 L CA -1.953 52.794 54.840 -0.156 0.000 0.832 722 L CB 0.817 42.693 42.059 -0.305 0.000 1.124 722 L HN 0.038 nan 8.230 nan 0.000 0.454 723 P HA 0.023 nan 4.420 nan 0.000 0.264 723 P C 0.732 178.182 177.300 0.251 0.000 1.193 723 P CA 0.800 64.017 63.100 0.195 0.000 0.763 723 P CB 0.766 32.592 31.700 0.210 0.000 0.810 724 G N 2.838 111.726 108.800 0.146 0.000 2.328 724 G HA2 -0.410 3.553 3.960 0.004 0.000 0.256 724 G HA3 -0.410 3.553 3.960 0.004 0.000 0.256 724 G C 0.979 175.935 174.900 0.094 0.000 1.014 724 G CA 0.355 45.511 45.100 0.093 0.000 0.620 724 G HN 0.503 nan 8.290 nan 0.000 0.530 725 F N 2.168 122.150 119.950 0.054 0.000 2.120 725 F HA -0.068 4.461 4.527 0.005 0.000 0.300 725 F C 2.650 178.455 175.800 0.008 0.000 1.095 725 F CA 2.448 60.487 58.000 0.064 0.000 1.249 725 F CB -0.061 38.969 39.000 0.051 0.000 0.995 725 F HN 0.186 nan 8.300 nan 0.000 0.480 726 R N 0.365 120.896 120.500 0.051 0.000 2.339 726 R HA -0.063 4.279 4.340 0.004 0.000 0.199 726 R C 1.463 177.645 176.300 -0.196 0.000 1.018 726 R CA 0.916 56.973 56.100 -0.072 0.000 1.036 726 R CB -0.977 29.337 30.300 0.024 0.000 0.899 726 R HN 0.553 nan 8.270 nan 0.000 0.473 727 N N 0.421 118.979 118.700 -0.237 0.000 2.354 727 N HA 0.010 4.753 4.740 0.004 0.000 0.179 727 N C 0.308 175.515 175.510 -0.505 0.000 1.021 727 N CA 0.021 52.840 53.050 -0.385 0.000 0.887 727 N CB 0.144 38.396 38.487 -0.391 0.000 0.974 727 N HN 0.025 nan 8.380 nan 0.000 0.437 728 L N 0.920 121.919 121.223 -0.374 0.000 2.473 728 L HA 0.025 4.368 4.340 0.004 0.000 0.268 728 L C 1.061 177.825 176.870 -0.176 0.000 1.215 728 L CA -0.318 54.379 54.840 -0.239 0.000 0.823 728 L CB 0.164 42.094 42.059 -0.215 0.000 1.099 728 L HN 0.313 nan 8.230 nan 0.000 0.483 729 H N 0.694 119.697 119.070 -0.112 0.000 2.790 729 H HA -0.038 4.521 4.556 0.004 0.000 0.358 729 H C 0.839 176.112 175.328 -0.092 0.000 1.103 729 H CA 0.331 56.336 56.048 -0.073 0.000 1.426 729 H CB 1.582 31.341 29.762 -0.005 0.000 1.424 729 H HN 0.466 nan 8.280 nan 0.000 0.599 730 V N 4.526 124.360 119.914 -0.134 0.000 2.324 730 V HA -0.266 3.857 4.120 0.004 0.000 0.250 730 V C 1.473 177.668 176.094 0.167 0.000 1.060 730 V CA 2.579 64.879 62.300 0.001 0.000 1.042 730 V CB -0.239 31.543 31.823 -0.068 0.000 0.650 730 V HN 0.760 nan 8.190 nan 0.000 0.450 731 D N -0.176 120.483 120.400 0.432 0.000 2.178 731 D HA -0.126 4.516 4.640 0.004 0.000 0.202 731 D C 1.819 178.156 176.300 0.062 0.000 0.974 731 D CA 1.513 55.605 54.000 0.153 0.000 0.841 731 D CB -0.276 40.520 40.800 -0.008 0.000 0.953 731 D HN 0.548 nan 8.370 nan 0.000 0.478 732 D N 0.426 120.877 120.400 0.085 0.000 2.194 732 D HA -0.058 4.584 4.640 0.004 0.000 0.204 732 D C 2.077 178.397 176.300 0.033 0.000 0.964 732 D CA 0.451 54.476 54.000 0.041 0.000 0.846 732 D CB -0.151 40.689 40.800 0.066 0.000 0.962 732 D HN 0.285 nan 8.370 nan 0.000 0.490 733 Q N -0.149 119.638 119.800 -0.022 0.000 2.061 733 Q HA -0.067 4.275 4.340 0.004 0.000 0.204 733 Q C 2.210 178.299 176.000 0.148 0.000 0.984 733 Q CA 1.054 56.830 55.803 -0.045 0.000 0.846 733 Q CB -0.058 28.596 28.738 -0.140 0.000 0.902 733 Q HN 0.297 nan 8.270 nan 0.000 0.421 734 M N -0.497 119.149 119.600 0.078 0.000 2.254 734 M HA -0.108 4.374 4.480 0.004 0.000 0.265 734 M C 2.237 178.510 176.300 -0.045 0.000 1.066 734 M CA 1.076 56.402 55.300 0.043 0.000 1.123 734 M CB -0.149 32.461 32.600 0.017 0.000 1.388 734 M HN 0.250 nan 8.290 nan 0.000 0.425 735 A N 0.306 123.078 122.820 -0.081 0.000 1.855 735 A HA -0.126 4.196 4.320 0.004 0.000 0.215 735 A C 2.150 179.607 177.584 -0.210 0.000 1.191 735 A CA 1.884 53.763 52.037 -0.263 0.000 0.613 735 A CB -1.199 17.742 19.000 -0.098 0.000 0.829 735 A HN 0.419 nan 8.150 nan 0.000 0.442 736 V N -1.592 118.355 119.914 0.055 0.000 2.407 736 V HA -0.209 3.913 4.120 0.004 0.000 0.248 736 V C 2.211 178.394 176.094 0.149 0.000 1.055 736 V CA 2.017 64.418 62.300 0.168 0.000 1.049 736 V CB -0.901 31.099 31.823 0.295 0.000 0.662 736 V HN 0.474 nan 8.190 nan 0.000 0.455 737 I N 0.208 120.868 120.570 0.150 0.000 2.202 737 I HA -0.229 3.943 4.170 0.004 0.000 0.242 737 I C 3.005 179.257 176.117 0.226 0.000 1.091 737 I CA 1.995 63.400 61.300 0.176 0.000 1.368 737 I CB -0.425 37.668 38.000 0.155 0.000 1.058 737 I HN 0.337 nan 8.210 nan 0.000 0.410 738 Q N -0.415 119.430 119.800 0.075 0.000 2.167 738 Q HA -0.195 4.147 4.340 0.004 0.000 0.202 738 Q C 1.892 178.073 176.000 0.303 0.000 0.970 738 Q CA 1.459 57.335 55.803 0.122 0.000 0.855 738 Q CB -0.005 28.625 28.738 -0.180 0.000 0.911 738 Q HN 0.523 nan 8.270 nan 0.000 0.438 739 Y N -0.751 119.680 120.300 0.218 0.000 2.436 739 Y HA 0.017 4.569 4.550 0.004 0.000 0.288 739 Y C 2.380 178.282 175.900 0.004 0.000 1.112 739 Y CA 0.774 58.916 58.100 0.071 0.000 1.220 739 Y CB -0.039 38.425 38.460 0.008 0.000 1.073 739 Y HN 0.091 nan 8.280 nan 0.000 0.552 740 S N -0.074 115.750 115.700 0.206 0.000 2.540 740 S HA -0.038 4.435 4.470 0.004 0.000 0.218 740 S C 1.638 176.276 174.600 0.064 0.000 0.977 740 S CA -0.332 57.920 58.200 0.087 0.000 0.918 740 S CB -1.005 62.242 63.200 0.078 0.000 0.806 740 S HN 0.596 nan 8.310 nan 0.000 0.496 741 W N 1.204 122.579 121.300 0.125 0.000 2.321 741 W HA -0.182 4.480 4.660 0.004 0.000 0.306 741 W C 1.616 178.190 176.519 0.092 0.000 1.217 741 W CA 1.082 58.486 57.345 0.098 0.000 1.257 741 W CB -1.171 28.348 29.460 0.098 0.000 1.145 741 W HN 0.398 nan 8.180 nan 0.000 0.509 742 M N 2.744 121.939 119.600 -0.675 0.000 2.065 742 M HA 0.006 4.488 4.480 0.004 0.000 0.259 742 M C 2.493 178.658 176.300 -0.225 0.000 1.071 742 M CA 3.067 57.984 55.300 -0.638 0.000 1.109 742 M CB -1.378 30.580 32.600 -1.070 0.000 1.313 742 M HN 0.033 nan 8.290 nan 0.000 0.408 743 G N -0.135 108.552 108.800 -0.189 0.000 2.446 743 G HA2 -0.198 3.765 3.960 0.004 0.000 0.217 743 G HA3 -0.198 3.765 3.960 0.004 0.000 0.217 743 G C 1.572 176.482 174.900 0.016 0.000 1.168 743 G CA 1.219 46.273 45.100 -0.076 0.000 0.771 743 G HN 0.498 nan 8.290 nan 0.000 0.551 744 L N -0.265 120.972 121.223 0.024 0.000 2.012 744 L HA -0.090 4.252 4.340 0.004 0.000 0.210 744 L C 3.143 180.081 176.870 0.113 0.000 1.073 744 L CA 1.347 56.218 54.840 0.053 0.000 0.748 744 L CB -0.267 41.812 42.059 0.033 0.000 0.891 744 L HN 0.243 nan 8.230 nan 0.000 0.431 745 M N -1.446 118.229 119.600 0.125 0.000 2.229 745 M HA -0.177 4.306 4.480 0.004 0.000 0.264 745 M C 2.198 178.593 176.300 0.159 0.000 1.063 745 M CA 1.198 56.586 55.300 0.146 0.000 1.114 745 M CB -0.258 32.465 32.600 0.205 0.000 1.387 745 M HN 0.094 nan 8.290 nan 0.000 0.420 746 V N -0.399 119.603 119.914 0.146 0.000 2.453 746 V HA -0.233 3.889 4.120 0.004 0.000 0.247 746 V C 2.078 178.317 176.094 0.242 0.000 1.048 746 V CA 1.582 63.971 62.300 0.148 0.000 1.049 746 V CB -0.694 31.182 31.823 0.088 0.000 0.672 746 V HN 0.336 nan 8.190 nan 0.000 0.457 747 F N 1.448 121.477 119.950 0.132 0.000 2.113 747 F HA -0.088 4.442 4.527 0.005 0.000 0.297 747 F C 2.307 178.334 175.800 0.377 0.000 1.103 747 F CA 1.284 59.445 58.000 0.268 0.000 1.248 747 F CB -0.603 38.522 39.000 0.208 0.000 0.999 747 F HN 0.078 nan 8.300 nan 0.000 0.475 748 A N 0.461 123.501 122.820 0.367 0.000 1.877 748 A HA -0.225 4.097 4.320 0.004 0.000 0.216 748 A C 2.344 179.991 177.584 0.105 0.000 1.186 748 A CA 1.791 53.994 52.037 0.276 0.000 0.620 748 A CB -0.940 18.166 19.000 0.178 0.000 0.822 748 A HN 0.473 nan 8.150 nan 0.000 0.443 749 M N 0.280 119.932 119.600 0.087 0.000 2.149 749 M HA -0.135 4.347 4.480 0.004 0.000 0.261 749 M C 2.017 178.281 176.300 -0.059 0.000 1.064 749 M CA 2.022 57.318 55.300 -0.006 0.000 1.102 749 M CB -1.359 31.227 32.600 -0.024 0.000 1.369 749 M HN 0.398 nan 8.290 nan 0.000 0.408 750 G N -0.464 108.358 108.800 0.035 0.000 2.422 750 G HA2 -0.282 3.680 3.960 0.004 0.000 0.218 750 G HA3 -0.282 3.680 3.960 0.004 0.000 0.218 750 G C 1.445 176.350 174.900 0.007 0.000 1.146 750 G CA 0.613 45.782 45.100 0.115 0.000 0.769 750 G HN 0.717 nan 8.290 nan 0.000 0.547 751 W N 1.493 122.459 121.300 -0.557 0.000 2.409 751 W HA 0.007 4.667 4.660 0.001 0.000 0.299 751 W C 2.485 178.615 176.519 -0.647 0.000 1.203 751 W CA 0.835 57.511 57.345 -1.114 0.000 1.298 751 W CB -0.048 28.336 29.460 -1.793 0.000 1.127 751 W HN 0.161 nan 8.180 nan 0.000 0.528 752 R N 0.256 120.512 120.500 -0.407 0.000 2.081 752 R HA -0.132 4.210 4.340 0.004 0.000 0.235 752 R C 2.475 178.481 176.300 -0.490 0.000 1.131 752 R CA 1.945 57.763 56.100 -0.470 0.000 0.960 752 R CB -0.688 29.448 30.300 -0.273 0.000 0.856 752 R HN 0.038 nan 8.270 nan 0.000 0.436 753 S N 0.735 116.262 115.700 -0.289 0.000 2.368 753 S HA -0.155 4.317 4.470 0.004 0.000 0.225 753 S C 1.489 175.951 174.600 -0.230 0.000 1.030 753 S CA 1.233 59.317 58.200 -0.193 0.000 0.999 753 S CB -0.331 62.790 63.200 -0.131 0.000 0.844 753 S HN 0.287 nan 8.310 nan 0.000 0.459 754 F N 3.092 122.777 119.950 -0.442 0.000 2.051 754 F HA -0.172 4.357 4.527 0.004 0.000 0.296 754 F C 2.724 178.181 175.800 -0.571 0.000 1.122 754 F CA 2.074 59.786 58.000 -0.479 0.000 1.201 754 F CB -1.382 37.288 39.000 -0.551 0.000 0.978 754 F HN 0.306 nan 8.300 nan 0.000 0.472 755 T N -1.316 112.563 114.554 -1.126 0.000 2.867 755 T HA -0.118 4.234 4.350 0.004 0.000 0.268 755 T C 1.768 176.016 174.700 -0.754 0.000 1.057 755 T CA 1.420 62.823 62.100 -1.162 0.000 1.136 755 T CB -0.524 67.641 68.868 -1.172 0.000 0.874 755 T HN 0.305 nan 8.240 nan 0.000 0.466 756 N N 1.470 119.786 118.700 -0.641 0.000 2.245 756 N HA 0.044 4.786 4.740 0.004 0.000 0.185 756 N C 1.724 177.049 175.510 -0.308 0.000 1.036 756 N CA 1.723 54.470 53.050 -0.505 0.000 0.857 756 N CB 0.028 38.059 38.487 -0.759 0.000 1.015 756 N HN 0.539 nan 8.380 nan 0.000 0.436 757 V N -1.374 118.403 119.914 -0.228 0.000 3.121 757 V HA 0.328 4.451 4.120 0.004 0.000 0.344 757 V C 0.235 176.249 176.094 -0.133 0.000 1.390 757 V CA -0.374 61.856 62.300 -0.117 0.000 1.177 757 V CB -0.775 31.044 31.823 -0.006 0.000 1.163 757 V HN 0.220 nan 8.190 nan 0.000 0.484 758 N N 1.749 120.316 118.700 -0.221 0.000 2.714 758 N HA -0.290 4.452 4.740 0.004 0.000 0.252 758 N C 0.602 176.081 175.510 -0.050 0.000 1.014 758 N CA 0.964 53.918 53.050 -0.160 0.000 0.735 758 N CB -1.390 37.020 38.487 -0.128 0.000 0.924 758 N HN 0.905 nan 8.380 nan 0.000 0.540 759 S N -2.815 112.854 115.700 -0.053 0.000 3.146 759 S HA -0.352 4.121 4.470 0.004 0.000 0.285 759 S C 1.261 175.828 174.600 -0.055 0.000 1.293 759 S CA 1.265 59.429 58.200 -0.060 0.000 1.137 759 S CB -1.129 62.014 63.200 -0.095 0.000 1.357 759 S HN 0.795 nan 8.310 nan 0.000 0.678 760 R N 0.190 120.666 120.500 -0.039 0.000 2.096 760 R HA 0.090 4.432 4.340 0.004 0.000 0.235 760 R C 0.723 177.020 176.300 -0.006 0.000 1.127 760 R CA 1.409 57.499 56.100 -0.016 0.000 0.968 760 R CB 0.013 30.307 30.300 -0.010 0.000 0.861 760 R HN 0.579 nan 8.270 nan 0.000 0.440 761 M N -0.412 119.182 119.600 -0.010 0.000 2.704 761 M HA 0.327 4.809 4.480 0.004 0.000 0.284 761 M C -1.161 175.109 176.300 -0.049 0.000 1.275 761 M CA -0.940 54.361 55.300 0.002 0.000 0.811 761 M CB 2.483 35.106 32.600 0.037 0.000 1.741 761 M HN -0.166 nan 8.290 nan 0.000 0.458 762 L N 1.609 122.780 121.223 -0.087 0.000 2.268 762 L HA 0.271 4.613 4.340 0.004 0.000 0.289 762 L C -1.152 175.511 176.870 -0.345 0.000 1.064 762 L CA -0.353 54.290 54.840 -0.329 0.000 0.824 762 L CB 0.077 41.788 42.059 -0.579 0.000 1.202 762 L HN 0.555 nan 8.230 nan 0.000 0.433 763 Y N 3.754 123.832 120.300 -0.370 0.000 2.636 763 Y HA 0.132 4.685 4.550 0.006 0.000 0.334 763 Y C 0.767 176.515 175.900 -0.253 0.000 1.286 763 Y CA -0.235 57.725 58.100 -0.234 0.000 1.688 763 Y CB -0.138 38.210 38.460 -0.187 0.000 1.662 763 Y HN 0.461 nan 8.280 nan 0.000 0.465 764 F N 1.886 121.780 119.950 -0.094 0.000 2.113 764 F HA 0.071 4.601 4.527 0.005 0.000 0.297 764 F C 1.461 177.232 175.800 -0.049 0.000 1.103 764 F CA 1.186 59.119 58.000 -0.111 0.000 1.248 764 F CB -0.322 38.526 39.000 -0.253 0.000 0.999 764 F HN 0.382 nan 8.300 nan 0.000 0.475 765 A N -1.962 120.883 122.820 0.041 0.000 2.610 765 A HA 0.518 4.841 4.320 0.004 0.000 0.291 765 A C -2.132 175.300 177.584 -0.254 0.000 1.086 765 A CA -1.028 51.013 52.037 0.006 0.000 0.677 765 A CB 0.289 19.303 19.000 0.023 0.000 1.278 765 A HN -0.143 nan 8.150 nan 0.000 0.414 766 P HA -0.124 nan 4.420 nan 0.000 0.216 766 P C 0.424 177.637 177.300 -0.145 0.000 1.150 766 P CA 1.845 64.870 63.100 -0.124 0.000 0.837 766 P CB 0.112 31.856 31.700 0.072 0.000 0.786 767 D N -1.640 118.725 120.400 -0.059 0.000 2.342 767 D HA 0.077 4.719 4.640 0.004 0.000 0.221 767 D C 0.097 176.422 176.300 0.042 0.000 1.101 767 D CA 0.013 54.015 54.000 0.003 0.000 0.837 767 D CB -0.140 40.684 40.800 0.040 0.000 0.938 767 D HN 0.117 nan 8.370 nan 0.000 0.508 768 L N 1.096 122.303 121.223 -0.028 0.000 2.457 768 L HA 0.261 4.603 4.340 0.004 0.000 0.259 768 L C -1.577 175.344 176.870 0.084 0.000 1.377 768 L CA -0.578 54.289 54.840 0.045 0.000 0.887 768 L CB 1.548 43.623 42.059 0.027 0.000 1.085 768 L HN -0.234 nan 8.230 nan 0.000 0.509 769 V N 3.176 123.120 119.914 0.050 0.000 2.370 769 V HA 0.442 4.565 4.120 0.004 0.000 0.283 769 V C -0.243 176.023 176.094 0.287 0.000 1.023 769 V CA -0.404 61.917 62.300 0.034 0.000 0.857 769 V CB 1.366 33.100 31.823 -0.149 0.000 0.985 769 V HN 0.271 nan 8.190 nan 0.000 0.443 770 F N 5.015 124.988 119.950 0.039 0.000 2.411 770 F HA 0.459 4.988 4.527 0.004 0.000 0.350 770 F C 0.638 176.465 175.800 0.045 0.000 1.114 770 F CA -1.031 57.019 58.000 0.083 0.000 1.135 770 F CB 1.139 40.257 39.000 0.197 0.000 1.120 770 F HN 0.681 nan 8.300 nan 0.000 0.495 771 N N 1.357 120.143 118.700 0.143 0.000 2.563 771 N HA 0.230 4.973 4.740 0.004 0.000 0.288 771 N C 0.633 176.232 175.510 0.149 0.000 1.246 771 N CA -0.661 52.463 53.050 0.124 0.000 0.946 771 N CB 0.433 38.981 38.487 0.102 0.000 1.213 771 N HN 0.374 nan 8.380 nan 0.000 0.578 772 E N -0.726 119.574 120.200 0.167 0.000 2.130 772 E HA -0.249 4.104 4.350 0.004 0.000 0.196 772 E C 1.145 177.912 176.600 0.278 0.000 0.998 772 E CA 1.332 57.874 56.400 0.238 0.000 0.806 772 E CB -0.396 29.446 29.700 0.238 0.000 0.738 772 E HN 0.665 nan 8.360 nan 0.000 0.459 773 Y N 1.474 121.835 120.300 0.101 0.000 2.200 773 Y HA -0.142 4.410 4.550 0.004 0.000 0.290 773 Y C 2.293 178.227 175.900 0.055 0.000 1.137 773 Y CA 1.586 59.734 58.100 0.080 0.000 1.163 773 Y CB -0.003 38.472 38.460 0.026 0.000 0.988 773 Y HN -0.117 nan 8.280 nan 0.000 0.518 774 R N -0.778 119.654 120.500 -0.114 0.000 2.115 774 R HA -0.088 4.254 4.340 0.004 0.000 0.226 774 R C 2.289 178.418 176.300 -0.285 0.000 1.100 774 R CA 1.496 57.331 56.100 -0.441 0.000 0.980 774 R CB -0.256 29.515 30.300 -0.882 0.000 0.875 774 R HN 0.400 nan 8.270 nan 0.000 0.445 775 M N -0.883 118.746 119.600 0.049 0.000 2.149 775 M HA -0.210 4.272 4.480 0.004 0.000 0.261 775 M C 2.096 178.581 176.300 0.307 0.000 1.064 775 M CA 1.676 57.140 55.300 0.273 0.000 1.102 775 M CB -0.329 32.388 32.600 0.196 0.000 1.369 775 M HN 0.224 nan 8.290 nan 0.000 0.408 776 H N 0.263 119.446 119.070 0.188 0.000 2.372 776 H HA -0.042 4.517 4.556 0.004 0.000 0.301 776 H C 1.849 177.163 175.328 -0.022 0.000 1.065 776 H CA 1.548 57.657 56.048 0.101 0.000 1.364 776 H CB 0.255 29.998 29.762 -0.031 0.000 1.406 776 H HN -0.045 nan 8.280 nan 0.000 0.521 777 K N 0.231 120.528 120.400 -0.172 0.000 2.209 777 K HA -0.073 4.249 4.320 0.004 0.000 0.204 777 K C 2.233 178.856 176.600 0.037 0.000 1.048 777 K CA 1.217 57.396 56.287 -0.181 0.000 0.940 777 K CB -0.260 32.056 32.500 -0.307 0.000 0.729 777 K HN 0.463 nan 8.250 nan 0.000 0.451 778 S N -0.128 115.625 115.700 0.089 0.000 2.561 778 S HA -0.010 4.463 4.470 0.004 0.000 0.225 778 S C 0.444 175.296 174.600 0.419 0.000 0.977 778 S CA 0.151 58.523 58.200 0.287 0.000 0.926 778 S CB -0.270 63.106 63.200 0.293 0.000 0.769 778 S HN 0.303 nan 8.310 nan 0.000 0.533 779 R N 0.156 120.766 120.500 0.182 0.000 3.875 779 R HA -0.153 4.190 4.340 0.004 0.000 0.321 779 R C -0.087 176.347 176.300 0.222 0.000 1.196 779 R CA 1.421 57.596 56.100 0.125 0.000 0.868 779 R CB -2.481 27.859 30.300 0.067 0.000 1.333 779 R HN 0.798 nan 8.270 nan 0.000 0.522 780 M N -3.718 115.944 119.600 0.103 0.000 3.404 780 M HA 0.221 4.704 4.480 0.004 0.000 0.398 780 M C 0.385 176.717 176.300 0.054 0.000 1.599 780 M CA -0.557 54.706 55.300 -0.061 0.000 0.696 780 M CB 0.366 32.616 32.600 -0.584 0.000 1.427 780 M HN 0.029 nan 8.290 nan 0.000 0.502 781 Y N 2.398 122.719 120.300 0.034 0.000 2.181 781 Y HA -0.228 4.325 4.550 0.005 0.000 0.288 781 Y C 2.630 178.569 175.900 0.065 0.000 1.146 781 Y CA 2.835 60.982 58.100 0.078 0.000 1.164 781 Y CB 0.130 38.661 38.460 0.119 0.000 0.982 781 Y HN 0.676 nan 8.280 nan 0.000 0.515 782 S N -0.275 115.572 115.700 0.244 0.000 2.359 782 S HA -0.293 4.180 4.470 0.004 0.000 0.224 782 S C 1.762 176.379 174.600 0.028 0.000 1.035 782 S CA 1.569 59.857 58.200 0.147 0.000 1.018 782 S CB -0.713 62.575 63.200 0.146 0.000 0.876 782 S HN 0.557 nan 8.310 nan 0.000 0.448 783 Q N 0.562 120.363 119.800 0.003 0.000 2.124 783 Q HA 0.069 4.411 4.340 0.004 0.000 0.202 783 Q C 2.478 178.444 176.000 -0.055 0.000 0.977 783 Q CA 1.591 57.372 55.803 -0.035 0.000 0.850 783 Q CB -1.005 27.681 28.738 -0.086 0.000 0.901 783 Q HN 0.675 nan 8.270 nan 0.000 0.429 784 C N -0.681 118.572 119.300 -0.078 0.000 2.425 784 C HA -0.068 4.395 4.460 0.004 0.000 0.277 784 C C 2.557 177.467 174.990 -0.134 0.000 1.280 784 C CA 0.402 59.367 59.018 -0.088 0.000 1.744 784 C CB -0.737 26.959 27.740 -0.072 0.000 1.989 784 C HN 0.344 nan 8.230 nan 0.000 0.491 785 V N 0.906 120.706 119.914 -0.190 0.000 2.407 785 V HA -0.215 3.907 4.120 0.004 0.000 0.248 785 V C 2.557 178.638 176.094 -0.022 0.000 1.055 785 V CA 1.836 64.055 62.300 -0.136 0.000 1.049 785 V CB -0.598 31.162 31.823 -0.105 0.000 0.662 785 V HN 0.533 nan 8.190 nan 0.000 0.455 786 R N -0.740 119.748 120.500 -0.020 0.000 2.090 786 R HA -0.037 4.306 4.340 0.004 0.000 0.228 786 R C 2.311 178.626 176.300 0.025 0.000 1.110 786 R CA 1.373 57.474 56.100 0.003 0.000 0.973 786 R CB -0.338 29.952 30.300 -0.017 0.000 0.869 786 R HN 0.436 nan 8.270 nan 0.000 0.440 787 M N -0.030 119.563 119.600 -0.012 0.000 2.159 787 M HA -0.141 4.341 4.480 0.004 0.000 0.263 787 M C 2.458 178.731 176.300 -0.044 0.000 1.063 787 M CA 1.497 56.783 55.300 -0.024 0.000 1.110 787 M CB -0.288 32.280 32.600 -0.053 0.000 1.374 787 M HN 0.086 nan 8.290 nan 0.000 0.411 788 R N -0.549 119.919 120.500 -0.054 0.000 2.096 788 R HA -0.188 4.154 4.340 0.004 0.000 0.235 788 R C 2.406 178.658 176.300 -0.079 0.000 1.127 788 R CA 1.390 57.445 56.100 -0.074 0.000 0.968 788 R CB -0.396 29.865 30.300 -0.064 0.000 0.861 788 R HN 0.453 nan 8.270 nan 0.000 0.440 789 H N 0.656 119.664 119.070 -0.104 0.000 2.321 789 H HA -0.166 4.393 4.556 0.005 0.000 0.300 789 H C 2.041 177.240 175.328 -0.215 0.000 1.087 789 H CA 1.854 57.838 56.048 -0.107 0.000 1.319 789 H CB -0.086 29.681 29.762 0.008 0.000 1.379 789 H HN 0.222 nan 8.280 nan 0.000 0.501 790 L N 0.579 121.807 121.223 0.009 0.000 2.042 790 L HA -0.168 4.174 4.340 0.004 0.000 0.210 790 L C 2.808 179.466 176.870 -0.354 0.000 1.076 790 L CA 2.281 57.045 54.840 -0.126 0.000 0.749 790 L CB -1.183 40.853 42.059 -0.037 0.000 0.893 790 L HN 0.197 nan 8.230 nan 0.000 0.432 791 S N -1.178 114.403 115.700 -0.199 0.000 2.383 791 S HA -0.261 4.212 4.470 0.004 0.000 0.229 791 S C 1.966 176.368 174.600 -0.330 0.000 1.030 791 S CA 1.657 59.810 58.200 -0.079 0.000 1.002 791 S CB -0.296 62.868 63.200 -0.060 0.000 0.829 791 S HN 0.729 nan 8.310 nan 0.000 0.467 792 Q N 0.062 119.488 119.800 -0.624 0.000 2.224 792 Q HA -0.042 4.300 4.340 0.004 0.000 0.203 792 Q C 2.166 177.261 176.000 -1.508 0.000 0.970 792 Q CA 1.101 56.224 55.803 -1.133 0.000 0.865 792 Q CB -0.087 27.753 28.738 -1.496 0.000 0.922 792 Q HN 0.628 nan 8.270 nan 0.000 0.445 793 E N 0.206 119.763 120.200 -1.072 0.000 2.110 793 E HA -0.171 4.182 4.350 0.004 0.000 0.193 793 E C 1.683 177.963 176.600 -0.533 0.000 0.988 793 E CA 0.868 56.898 56.400 -0.616 0.000 0.804 793 E CB -0.140 29.326 29.700 -0.390 0.000 0.745 793 E HN 0.349 nan 8.360 nan 0.000 0.458 794 F N 0.817 120.414 119.950 -0.587 0.000 2.202 794 F HA -0.122 4.408 4.527 0.004 0.000 0.301 794 F C 2.476 177.690 175.800 -0.976 0.000 1.082 794 F CA 1.403 58.992 58.000 -0.686 0.000 1.313 794 F CB -0.797 37.679 39.000 -0.873 0.000 1.024 794 F HN 0.071 nan 8.300 nan 0.000 0.495 795 G N -1.418 106.793 108.800 -0.982 0.000 2.411 795 G HA2 -0.152 3.810 3.960 0.004 0.000 0.213 795 G HA3 -0.152 3.810 3.960 0.004 0.000 0.213 795 G C 1.336 176.162 174.900 -0.123 0.000 1.166 795 G CA 0.215 44.966 45.100 -0.582 0.000 0.802 795 G HN 0.241 nan 8.290 nan 0.000 0.533 796 W N 0.854 122.056 121.300 -0.163 0.000 2.374 796 W HA 0.157 4.819 4.660 0.003 0.000 0.288 796 W C 2.050 178.534 176.519 -0.058 0.000 1.218 796 W CA 0.348 57.636 57.345 -0.094 0.000 1.245 796 W CB -0.771 28.622 29.460 -0.112 0.000 1.126 796 W HN 0.157 nan 8.180 nan 0.000 0.545 797 L N -0.219 121.083 121.223 0.132 0.000 2.607 797 L HA 0.119 4.461 4.340 0.004 0.000 0.228 797 L C 0.743 177.674 176.870 0.102 0.000 1.123 797 L CA 0.206 55.109 54.840 0.105 0.000 0.890 797 L CB -0.632 41.472 42.059 0.074 0.000 1.103 797 L HN -0.089 nan 8.230 nan 0.000 0.468 798 Q N 1.193 121.044 119.800 0.086 0.000 2.460 798 Q HA -0.188 4.154 4.340 0.004 0.000 0.311 798 Q C -0.301 175.805 176.000 0.177 0.000 1.396 798 Q CA 0.197 56.076 55.803 0.127 0.000 0.838 798 Q CB -1.094 27.721 28.738 0.128 0.000 1.140 798 Q HN 0.299 nan 8.270 nan 0.000 0.415 799 I N 1.595 122.294 120.570 0.215 0.000 2.598 799 I HA -0.006 4.166 4.170 0.004 0.000 0.284 799 I C 1.628 177.985 176.117 0.401 0.000 1.140 799 I CA 0.971 62.468 61.300 0.329 0.000 1.420 799 I CB 0.128 38.446 38.000 0.530 0.000 1.387 799 I HN 0.249 nan 8.210 nan 0.000 0.553 800 T N 4.399 119.130 114.554 0.296 0.000 2.899 800 T HA 0.319 4.672 4.350 0.004 0.000 0.284 800 T C -1.780 173.058 174.700 0.230 0.000 1.004 800 T CA -1.708 60.561 62.100 0.282 0.000 1.043 800 T CB 1.555 70.535 68.868 0.187 0.000 1.013 800 T HN 0.302 nan 8.240 nan 0.000 0.518 801 P HA -0.114 nan 4.420 nan 0.000 0.216 801 P C 1.474 178.790 177.300 0.028 0.000 1.150 801 P CA 1.094 64.252 63.100 0.098 0.000 0.843 801 P CB 0.054 31.887 31.700 0.221 0.000 0.787 802 Q N -0.312 119.535 119.800 0.077 0.000 2.079 802 Q HA -0.137 4.205 4.340 0.004 0.000 0.200 802 Q C 2.080 178.121 176.000 0.068 0.000 0.974 802 Q CA 1.473 57.316 55.803 0.067 0.000 0.840 802 Q CB -0.840 27.950 28.738 0.086 0.000 0.898 802 Q HN 0.406 nan 8.270 nan 0.000 0.430 803 E N -0.363 119.895 120.200 0.097 0.000 2.110 803 E HA -0.173 4.179 4.350 0.004 0.000 0.193 803 E C 1.632 178.295 176.600 0.104 0.000 0.988 803 E CA 0.865 57.339 56.400 0.122 0.000 0.804 803 E CB -0.231 29.565 29.700 0.159 0.000 0.745 803 E HN 0.302 nan 8.360 nan 0.000 0.458 804 F N 1.801 121.662 119.950 -0.147 0.000 2.075 804 F HA -0.189 4.340 4.527 0.004 0.000 0.297 804 F C 1.886 177.611 175.800 -0.126 0.000 1.113 804 F CA 1.359 59.177 58.000 -0.303 0.000 1.218 804 F CB -0.340 37.890 39.000 -1.283 0.000 0.984 804 F HN -0.108 nan 8.300 nan 0.000 0.472 805 L N -0.519 120.446 121.223 -0.430 0.000 2.013 805 L HA -0.310 4.032 4.340 0.004 0.000 0.212 805 L C 2.855 179.640 176.870 -0.141 0.000 1.073 805 L CA 1.606 56.227 54.840 -0.364 0.000 0.753 805 L CB -1.188 40.802 42.059 -0.116 0.000 0.890 805 L HN 0.420 nan 8.230 nan 0.000 0.432 806 C N -0.138 119.168 119.300 0.010 0.000 2.440 806 C HA -0.119 4.343 4.460 0.004 0.000 0.278 806 C C 2.899 177.986 174.990 0.161 0.000 1.295 806 C CA 0.596 59.728 59.018 0.190 0.000 1.738 806 C CB -0.480 27.414 27.740 0.258 0.000 1.987 806 C HN 0.439 nan 8.230 nan 0.000 0.492 807 M N 0.088 119.725 119.600 0.062 0.000 2.132 807 M HA -0.131 4.352 4.480 0.004 0.000 0.263 807 M C 2.297 178.510 176.300 -0.145 0.000 1.065 807 M CA 1.756 57.056 55.300 -0.001 0.000 1.122 807 M CB -0.558 32.091 32.600 0.082 0.000 1.365 807 M HN 0.347 nan 8.290 nan 0.000 0.411 808 K N 0.694 121.001 120.400 -0.155 0.000 2.097 808 K HA -0.120 4.202 4.320 0.004 0.000 0.206 808 K C 1.924 178.545 176.600 0.034 0.000 1.049 808 K CA 1.452 57.640 56.287 -0.165 0.000 0.933 808 K CB -0.071 32.223 32.500 -0.344 0.000 0.717 808 K HN 0.260 nan 8.250 nan 0.000 0.442 809 A N 1.023 123.957 122.820 0.191 0.000 1.902 809 A HA -0.145 4.178 4.320 0.004 0.000 0.217 809 A C 2.012 179.641 177.584 0.075 0.000 1.181 809 A CA 1.274 53.484 52.037 0.288 0.000 0.623 809 A CB -0.635 18.622 19.000 0.429 0.000 0.818 809 A HN 0.365 nan 8.150 nan 0.000 0.443 810 L N -0.261 121.058 121.223 0.160 0.000 2.191 810 L HA -0.060 4.282 4.340 0.004 0.000 0.212 810 L C 2.161 179.056 176.870 0.042 0.000 1.103 810 L CA 1.330 56.276 54.840 0.176 0.000 0.769 810 L CB -0.463 41.731 42.059 0.225 0.000 0.908 810 L HN 0.412 nan 8.230 nan 0.000 0.438 811 L N -1.402 119.782 121.223 -0.066 0.000 2.265 811 L HA -0.188 4.155 4.340 0.004 0.000 0.215 811 L C 2.227 179.029 176.870 -0.114 0.000 1.117 811 L CA 0.536 55.306 54.840 -0.118 0.000 0.782 811 L CB -0.384 41.551 42.059 -0.207 0.000 0.914 811 L HN 0.341 nan 8.230 nan 0.000 0.441 812 L N -1.134 119.947 121.223 -0.237 0.000 2.376 812 L HA -0.067 4.275 4.340 0.004 0.000 0.219 812 L C 0.885 177.460 176.870 -0.491 0.000 1.133 812 L CA 1.548 56.142 54.840 -0.411 0.000 0.816 812 L CB -0.114 41.521 42.059 -0.706 0.000 0.933 812 L HN 0.025 nan 8.230 nan 0.000 0.449 813 F N -1.529 118.462 119.950 0.068 0.000 2.855 813 F HA 0.354 4.883 4.527 0.003 0.000 0.317 813 F C 1.475 177.391 175.800 0.195 0.000 1.169 813 F CA -0.260 57.832 58.000 0.153 0.000 1.299 813 F CB -0.371 38.499 39.000 -0.218 0.000 0.962 813 F HN -0.099 nan 8.300 nan 0.000 0.506 814 S N 0.564 116.376 115.700 0.187 0.000 2.578 814 S HA 0.383 4.855 4.470 0.004 0.000 0.231 814 S C 0.128 174.727 174.600 -0.001 0.000 0.994 814 S CA -0.085 58.147 58.200 0.054 0.000 0.956 814 S CB 0.267 63.428 63.200 -0.066 0.000 0.870 814 S HN 0.349 nan 8.310 nan 0.000 0.494 815 I N 2.109 122.720 120.570 0.069 0.000 2.586 815 I HA 0.529 4.702 4.170 0.004 0.000 0.288 815 I C -1.807 174.307 176.117 -0.006 0.000 1.147 815 I CA -1.050 60.243 61.300 -0.012 0.000 1.047 815 I CB 1.310 39.295 38.000 -0.026 0.000 1.244 815 I HN 0.149 nan 8.210 nan 0.000 0.429 816 I N 5.269 125.771 120.570 -0.112 0.000 3.102 816 I HA 0.717 4.890 4.170 0.004 0.000 0.310 816 I C -2.889 173.100 176.117 -0.214 0.000 1.246 816 I CA -2.296 58.903 61.300 -0.167 0.000 0.979 816 I CB 2.252 40.061 38.000 -0.317 0.000 1.267 816 I HN 0.229 nan 8.210 nan 0.000 0.451 817 P HA 0.021 nan 4.420 nan 0.000 0.271 817 P C 1.015 178.234 177.300 -0.135 0.000 1.218 817 P CA -0.208 62.779 63.100 -0.189 0.000 0.780 817 P CB 1.674 33.302 31.700 -0.119 0.000 0.901 818 V N -0.804 119.041 119.914 -0.116 0.000 2.490 818 V HA -0.149 3.973 4.120 0.004 0.000 0.250 818 V C 1.325 177.379 176.094 -0.068 0.000 1.061 818 V CA 1.798 64.049 62.300 -0.082 0.000 1.064 818 V CB -1.380 30.402 31.823 -0.068 0.000 0.670 818 V HN 0.321 nan 8.190 nan 0.000 0.461 819 D N 1.472 121.832 120.400 -0.067 0.000 2.363 819 D HA 0.293 4.936 4.640 0.004 0.000 0.226 819 D C 1.264 177.530 176.300 -0.057 0.000 1.020 819 D CA 1.251 55.219 54.000 -0.053 0.000 0.892 819 D CB -0.045 40.727 40.800 -0.045 0.000 0.900 819 D HN 0.878 nan 8.370 nan 0.000 0.531 820 G N 0.292 109.047 108.800 -0.075 0.000 2.819 820 G HA2 -0.244 3.719 3.960 0.004 0.000 0.682 820 G HA3 -0.244 3.719 3.960 0.004 0.000 0.682 820 G C -0.291 174.557 174.900 -0.086 0.000 1.481 820 G CA -0.699 44.349 45.100 -0.087 0.000 0.904 820 G HN 0.222 nan 8.290 nan 0.000 0.563 821 L N 0.207 121.365 121.223 -0.108 0.000 2.469 821 L HA 0.455 4.798 4.340 0.004 0.000 0.253 821 L C 1.966 178.800 176.870 -0.061 0.000 1.143 821 L CA -0.728 54.059 54.840 -0.088 0.000 0.804 821 L CB 0.622 42.611 42.059 -0.118 0.000 1.214 821 L HN 0.692 nan 8.230 nan 0.000 0.476 822 K N 0.286 120.639 120.400 -0.078 0.000 2.032 822 K HA -0.122 4.200 4.320 0.004 0.000 0.209 822 K C 0.755 177.342 176.600 -0.022 0.000 1.048 822 K CA 1.391 57.614 56.287 -0.107 0.000 0.927 822 K CB -0.086 32.237 32.500 -0.295 0.000 0.712 822 K HN 0.330 nan 8.250 nan 0.000 0.441 823 N N 0.344 119.074 118.700 0.050 0.000 2.918 823 N HA 0.023 4.765 4.740 0.004 0.000 0.270 823 N C 0.102 175.699 175.510 0.145 0.000 1.536 823 N CA 0.013 53.144 53.050 0.134 0.000 0.877 823 N CB 0.927 39.599 38.487 0.308 0.000 1.190 823 N HN 0.011 nan 8.380 nan 0.000 0.492 824 Q N 1.472 121.313 119.800 0.068 0.000 2.152 824 Q HA -0.136 4.207 4.340 0.004 0.000 0.206 824 Q C 1.725 177.805 176.000 0.133 0.000 0.985 824 Q CA 1.770 57.622 55.803 0.080 0.000 0.863 824 Q CB 0.154 28.902 28.738 0.017 0.000 0.904 824 Q HN 0.464 nan 8.270 nan 0.000 0.422 825 K N -1.152 119.271 120.400 0.039 0.000 2.026 825 K HA -0.158 4.165 4.320 0.004 0.000 0.208 825 K C 1.720 178.320 176.600 -0.001 0.000 1.048 825 K CA 1.493 57.756 56.287 -0.039 0.000 0.929 825 K CB -0.259 32.128 32.500 -0.188 0.000 0.713 825 K HN 0.208 nan 8.250 nan 0.000 0.439 826 F N 0.261 120.243 119.950 0.053 0.000 2.171 826 F HA -0.148 4.382 4.527 0.004 0.000 0.300 826 F C 2.113 177.923 175.800 0.017 0.000 1.090 826 F CA 1.074 59.088 58.000 0.023 0.000 1.293 826 F CB -0.666 38.348 39.000 0.023 0.000 1.013 826 F HN 0.088 nan 8.300 nan 0.000 0.486 827 F N 1.171 121.201 119.950 0.132 0.000 2.146 827 F HA -0.201 4.329 4.527 0.005 0.000 0.298 827 F C 2.176 177.961 175.800 -0.025 0.000 1.096 827 F CA 1.716 59.731 58.000 0.026 0.000 1.275 827 F CB -0.512 38.521 39.000 0.055 0.000 1.008 827 F HN -0.140 nan 8.300 nan 0.000 0.480 828 D N 0.345 120.840 120.400 0.159 0.000 2.117 828 D HA -0.229 4.413 4.640 0.004 0.000 0.197 828 D C 2.139 178.382 176.300 -0.095 0.000 0.987 828 D CA 1.578 55.596 54.000 0.031 0.000 0.829 828 D CB -0.501 40.355 40.800 0.094 0.000 0.961 828 D HN 0.572 nan 8.370 nan 0.000 0.460 829 E N 0.103 120.269 120.200 -0.057 0.000 2.072 829 E HA -0.161 4.191 4.350 0.004 0.000 0.191 829 E C 2.141 178.671 176.600 -0.118 0.000 0.985 829 E CA 0.374 56.740 56.400 -0.058 0.000 0.801 829 E CB -0.033 29.669 29.700 0.003 0.000 0.750 829 E HN 0.053 nan 8.360 nan 0.000 0.452 830 L N 1.738 122.840 121.223 -0.201 0.000 2.017 830 L HA -0.155 4.187 4.340 0.004 0.000 0.208 830 L C 2.609 179.250 176.870 -0.382 0.000 1.073 830 L CA 1.926 56.581 54.840 -0.307 0.000 0.745 830 L CB -0.605 41.145 42.059 -0.515 0.000 0.894 830 L HN 0.053 nan 8.230 nan 0.000 0.432 831 R N -0.809 119.322 120.500 -0.615 0.000 2.096 831 R HA -0.206 4.136 4.340 0.004 0.000 0.235 831 R C 2.340 178.574 176.300 -0.111 0.000 1.127 831 R CA 1.917 57.751 56.100 -0.442 0.000 0.968 831 R CB -0.379 29.597 30.300 -0.540 0.000 0.861 831 R HN 0.493 nan 8.270 nan 0.000 0.440 832 M N 0.640 120.175 119.600 -0.108 0.000 2.159 832 M HA -0.163 4.319 4.480 0.004 0.000 0.263 832 M C 1.223 177.503 176.300 -0.033 0.000 1.063 832 M CA 1.683 56.964 55.300 -0.032 0.000 1.110 832 M CB -0.136 32.440 32.600 -0.041 0.000 1.374 832 M HN 0.162 nan 8.290 nan 0.000 0.411 833 N N -0.311 118.345 118.700 -0.074 0.000 2.188 833 N HA -0.145 4.597 4.740 0.004 0.000 0.184 833 N C 1.457 176.828 175.510 -0.232 0.000 1.018 833 N CA 1.431 54.384 53.050 -0.161 0.000 0.858 833 N CB -0.491 37.872 38.487 -0.208 0.000 0.989 833 N HN 0.477 nan 8.380 nan 0.000 0.426 834 Y N 1.306 121.506 120.300 -0.167 0.000 2.293 834 Y HA 0.043 4.595 4.550 0.004 0.000 0.291 834 Y C 2.289 178.196 175.900 0.010 0.000 1.137 834 Y CA 0.629 58.682 58.100 -0.079 0.000 1.202 834 Y CB -0.235 38.270 38.460 0.076 0.000 0.990 834 Y HN 0.017 nan 8.280 nan 0.000 0.537 835 I N -0.133 120.550 120.570 0.188 0.000 2.315 835 I HA -0.302 3.870 4.170 0.004 0.000 0.248 835 I C 2.500 178.697 176.117 0.132 0.000 1.117 835 I CA 1.334 62.775 61.300 0.234 0.000 1.404 835 I CB -0.301 37.876 38.000 0.295 0.000 1.071 835 I HN 0.124 nan 8.210 nan 0.000 0.419 836 K N 0.924 121.330 120.400 0.010 0.000 2.063 836 K HA -0.224 4.099 4.320 0.004 0.000 0.208 836 K C 2.006 178.551 176.600 -0.092 0.000 1.048 836 K CA 1.469 57.718 56.287 -0.062 0.000 0.928 836 K CB 0.066 32.496 32.500 -0.116 0.000 0.713 836 K HN 0.167 nan 8.250 nan 0.000 0.442 837 E N 0.921 121.006 120.200 -0.192 0.000 2.077 837 E HA -0.197 4.156 4.350 0.004 0.000 0.193 837 E C 2.006 178.608 176.600 0.004 0.000 0.989 837 E CA 0.781 57.044 56.400 -0.229 0.000 0.800 837 E CB -0.349 28.947 29.700 -0.674 0.000 0.746 837 E HN 0.271 nan 8.360 nan 0.000 0.452 838 L N 1.672 122.951 121.223 0.092 0.000 2.083 838 L HA -0.175 4.167 4.340 0.004 0.000 0.209 838 L C 1.735 178.709 176.870 0.173 0.000 1.083 838 L CA 1.897 56.841 54.840 0.173 0.000 0.752 838 L CB -0.486 41.702 42.059 0.214 0.000 0.899 838 L HN -0.058 nan 8.230 nan 0.000 0.433 839 D N -1.077 119.404 120.400 0.135 0.000 2.144 839 D HA -0.194 4.448 4.640 0.004 0.000 0.200 839 D C 2.288 178.607 176.300 0.031 0.000 0.978 839 D CA 0.669 54.703 54.000 0.058 0.000 0.833 839 D CB -0.092 40.660 40.800 -0.080 0.000 0.961 839 D HN 0.149 nan 8.370 nan 0.000 0.470 840 R N 0.492 121.003 120.500 0.018 0.000 2.073 840 R HA -0.102 4.240 4.340 0.004 0.000 0.234 840 R C 2.029 178.360 176.300 0.052 0.000 1.134 840 R CA 0.880 56.990 56.100 0.016 0.000 0.952 840 R CB -0.715 29.581 30.300 -0.007 0.000 0.850 840 R HN 0.227 nan 8.270 nan 0.000 0.433 841 I N 1.008 121.628 120.570 0.084 0.000 2.361 841 I HA -0.228 3.945 4.170 0.004 0.000 0.251 841 I C 2.280 178.455 176.117 0.096 0.000 1.133 841 I CA 1.141 62.501 61.300 0.100 0.000 1.413 841 I CB -0.190 37.886 38.000 0.127 0.000 1.073 841 I HN 0.151 nan 8.210 nan 0.000 0.424 842 I N -0.430 120.203 120.570 0.104 0.000 2.400 842 I HA -0.146 4.026 4.170 0.004 0.000 0.248 842 I C 2.591 178.753 176.117 0.075 0.000 1.109 842 I CA 0.948 62.312 61.300 0.107 0.000 1.425 842 I CB -0.484 37.606 38.000 0.150 0.000 1.094 842 I HN 0.129 nan 8.210 nan 0.000 0.425 843 A N 0.274 123.124 122.820 0.051 0.000 1.877 843 A HA -0.145 4.177 4.320 0.004 0.000 0.216 843 A C 1.463 179.065 177.584 0.031 0.000 1.186 843 A CA 0.782 52.836 52.037 0.028 0.000 0.620 843 A CB -0.979 18.023 19.000 0.003 0.000 0.822 843 A HN 0.477 nan 8.150 nan 0.000 0.443 844 C N -0.035 119.287 119.300 0.036 0.000 2.676 844 C HA 0.355 4.818 4.460 0.004 0.000 0.416 844 C C 0.891 175.906 174.990 0.042 0.000 1.299 844 C CA -0.115 58.925 59.018 0.036 0.000 2.048 844 C CB 0.197 27.960 27.740 0.039 0.000 2.713 844 C HN 0.662 nan 8.230 nan 0.000 0.624 845 K N 0.623 121.045 120.400 0.037 0.000 3.129 845 K HA -0.196 4.126 4.320 0.004 0.000 0.273 845 K C -0.169 176.455 176.600 0.041 0.000 1.123 845 K CA 0.958 57.268 56.287 0.039 0.000 0.800 845 K CB -1.336 31.192 32.500 0.046 0.000 1.238 845 K HN 0.888 nan 8.250 nan 0.000 0.492 846 R N 0.161 120.683 120.500 0.036 0.000 2.772 846 R HA 0.140 4.482 4.340 0.004 0.000 0.288 846 R C 0.859 177.176 176.300 0.028 0.000 1.365 846 R CA -0.382 55.740 56.100 0.037 0.000 1.023 846 R CB 0.900 31.227 30.300 0.046 0.000 1.261 846 R HN 0.110 nan 8.270 nan 0.000 0.422 847 K N 2.333 122.747 120.400 0.024 0.000 2.007 847 K HA -0.033 4.289 4.320 0.004 0.000 0.206 847 K C 0.493 177.103 176.600 0.017 0.000 1.047 847 K CA 0.938 57.236 56.287 0.018 0.000 0.937 847 K CB -0.012 32.498 32.500 0.016 0.000 0.718 847 K HN 0.379 nan 8.250 nan 0.000 0.438 848 N N 2.071 120.783 118.700 0.020 0.000 2.417 848 N HA -0.032 4.710 4.740 0.004 0.000 0.272 848 N C -1.798 173.724 175.510 0.021 0.000 1.304 848 N CA -1.126 51.935 53.050 0.019 0.000 0.906 848 N CB 1.251 39.752 38.487 0.022 0.000 1.135 848 N HN 0.100 nan 8.380 nan 0.000 0.483 849 P HA -0.105 nan 4.420 nan 0.000 0.219 849 P C 0.701 178.013 177.300 0.019 0.000 1.150 849 P CA 1.210 64.317 63.100 0.012 0.000 0.814 849 P CB 0.152 31.854 31.700 0.003 0.000 0.787 850 T N 0.359 114.924 114.554 0.019 0.000 2.867 850 T HA -0.095 4.257 4.350 0.004 0.000 0.268 850 T C 2.115 176.836 174.700 0.036 0.000 1.057 850 T CA 1.946 64.059 62.100 0.021 0.000 1.136 850 T CB -0.683 68.194 68.868 0.014 0.000 0.874 850 T HN 0.333 nan 8.240 nan 0.000 0.466 851 S N 0.433 116.157 115.700 0.040 0.000 2.436 851 S HA -0.064 4.408 4.470 0.004 0.000 0.228 851 S C 2.296 176.940 174.600 0.074 0.000 1.014 851 S CA 0.468 58.701 58.200 0.055 0.000 0.950 851 S CB -1.024 62.206 63.200 0.049 0.000 0.784 851 S HN 0.557 nan 8.310 nan 0.000 0.504 852 C N 1.410 120.748 119.300 0.065 0.000 2.453 852 C HA 0.066 4.528 4.460 0.004 0.000 0.277 852 C C 3.318 178.377 174.990 0.115 0.000 1.262 852 C CA 1.023 60.088 59.018 0.078 0.000 1.718 852 C CB -1.405 26.359 27.740 0.041 0.000 2.031 852 C HN 0.715 nan 8.230 nan 0.000 0.480 853 S N 0.062 115.816 115.700 0.090 0.000 2.368 853 S HA -0.205 4.268 4.470 0.004 0.000 0.225 853 S C 2.151 176.868 174.600 0.195 0.000 1.030 853 S CA 1.595 59.870 58.200 0.125 0.000 0.999 853 S CB -0.409 62.832 63.200 0.067 0.000 0.844 853 S HN 0.623 nan 8.310 nan 0.000 0.459 854 R N 0.138 120.722 120.500 0.141 0.000 2.081 854 R HA -0.051 4.291 4.340 0.004 0.000 0.235 854 R C 2.500 178.930 176.300 0.217 0.000 1.131 854 R CA 1.496 57.690 56.100 0.156 0.000 0.960 854 R CB -0.237 30.120 30.300 0.094 0.000 0.856 854 R HN 0.219 nan 8.270 nan 0.000 0.436 855 R N -0.081 120.530 120.500 0.185 0.000 2.075 855 R HA -0.123 4.219 4.340 0.004 0.000 0.232 855 R C 1.906 178.321 176.300 0.192 0.000 1.126 855 R CA 1.691 57.894 56.100 0.171 0.000 0.963 855 R CB -0.951 29.439 30.300 0.149 0.000 0.858 855 R HN 0.288 nan 8.270 nan 0.000 0.435 856 F N -0.122 119.874 119.950 0.077 0.000 2.171 856 F HA -0.195 4.334 4.527 0.003 0.000 0.300 856 F C 1.906 177.736 175.800 0.050 0.000 1.090 856 F CA 1.661 59.681 58.000 0.034 0.000 1.293 856 F CB -0.632 38.385 39.000 0.027 0.000 1.013 856 F HN 0.171 nan 8.300 nan 0.000 0.486 857 Y N 1.199 121.576 120.300 0.129 0.000 2.145 857 Y HA -0.280 4.272 4.550 0.003 0.000 0.286 857 Y C 2.450 178.334 175.900 -0.026 0.000 1.145 857 Y CA 2.300 60.449 58.100 0.080 0.000 1.148 857 Y CB -0.776 37.757 38.460 0.122 0.000 0.981 857 Y HN 0.206 nan 8.280 nan 0.000 0.507 858 Q N -0.124 119.676 119.800 -0.001 0.000 2.050 858 Q HA -0.179 4.163 4.340 0.004 0.000 0.202 858 Q C 2.334 178.235 176.000 -0.165 0.000 0.980 858 Q CA 1.972 57.719 55.803 -0.092 0.000 0.840 858 Q CB -0.275 28.498 28.738 0.058 0.000 0.898 858 Q HN 0.510 nan 8.270 nan 0.000 0.424 859 L N 0.516 121.645 121.223 -0.156 0.000 2.093 859 L HA -0.139 4.204 4.340 0.004 0.000 0.208 859 L C 2.691 179.373 176.870 -0.314 0.000 1.085 859 L CA 1.579 56.314 54.840 -0.174 0.000 0.755 859 L CB -1.041 40.934 42.059 -0.139 0.000 0.904 859 L HN 0.433 nan 8.230 nan 0.000 0.435 860 T N -3.278 110.951 114.554 -0.541 0.000 2.867 860 T HA -0.123 4.229 4.350 0.004 0.000 0.268 860 T C 1.935 176.517 174.700 -0.197 0.000 1.057 860 T CA 0.531 62.247 62.100 -0.640 0.000 1.136 860 T CB -0.105 68.165 68.868 -0.997 0.000 0.874 860 T HN 0.090 nan 8.240 nan 0.000 0.466 861 K N 0.825 121.054 120.400 -0.285 0.000 2.057 861 K HA 0.082 4.404 4.320 0.004 0.000 0.207 861 K C 2.259 178.793 176.600 -0.110 0.000 1.049 861 K CA 0.816 56.935 56.287 -0.281 0.000 0.931 861 K CB -0.851 31.359 32.500 -0.484 0.000 0.714 861 K HN 0.325 nan 8.250 nan 0.000 0.440 862 L N 1.563 122.724 121.223 -0.104 0.000 2.012 862 L HA -0.141 4.202 4.340 0.004 0.000 0.210 862 L C 2.169 179.041 176.870 0.003 0.000 1.073 862 L CA 1.476 56.295 54.840 -0.035 0.000 0.748 862 L CB -0.628 41.418 42.059 -0.021 0.000 0.891 862 L HN 0.086 nan 8.230 nan 0.000 0.431 863 L N -0.622 120.585 121.223 -0.026 0.000 2.042 863 L HA -0.247 4.096 4.340 0.004 0.000 0.210 863 L C 2.238 179.125 176.870 0.028 0.000 1.076 863 L CA 1.472 56.286 54.840 -0.044 0.000 0.749 863 L CB -0.816 41.248 42.059 0.007 0.000 0.893 863 L HN 0.326 nan 8.230 nan 0.000 0.432 864 D N -0.558 119.920 120.400 0.130 0.000 2.178 864 D HA -0.136 4.506 4.640 0.004 0.000 0.202 864 D C 2.323 178.736 176.300 0.188 0.000 0.974 864 D CA 1.571 55.703 54.000 0.220 0.000 0.841 864 D CB -0.042 40.983 40.800 0.374 0.000 0.953 864 D HN 0.345 nan 8.370 nan 0.000 0.478 865 S N -0.347 115.416 115.700 0.105 0.000 2.515 865 S HA -0.047 4.425 4.470 0.004 0.000 0.231 865 S C 2.014 176.659 174.600 0.074 0.000 0.987 865 S CA 0.269 58.520 58.200 0.085 0.000 0.936 865 S CB -0.189 63.042 63.200 0.052 0.000 0.766 865 S HN 0.049 nan 8.310 nan 0.000 0.528 866 V N 1.512 121.459 119.914 0.055 0.000 2.488 866 V HA -0.094 4.029 4.120 0.004 0.000 0.246 866 V C 2.896 178.998 176.094 0.014 0.000 1.046 866 V CA 1.383 63.707 62.300 0.041 0.000 1.053 866 V CB -0.700 31.124 31.823 0.001 0.000 0.679 866 V HN 0.421 nan 8.190 nan 0.000 0.458 867 Q N -0.221 119.583 119.800 0.006 0.000 2.061 867 Q HA -0.172 4.171 4.340 0.004 0.000 0.204 867 Q C 0.332 176.378 176.000 0.076 0.000 0.984 867 Q CA 2.084 57.885 55.803 -0.003 0.000 0.846 867 Q CB -1.990 26.671 28.738 -0.128 0.000 0.902 867 Q HN 0.505 nan 8.270 nan 0.000 0.421 868 P HA -0.086 nan 4.420 nan 0.000 0.217 868 P C 1.417 178.746 177.300 0.048 0.000 1.150 868 P CA 0.994 64.153 63.100 0.098 0.000 0.832 868 P CB -0.122 31.629 31.700 0.085 0.000 0.787 869 I N -0.728 119.858 120.570 0.027 0.000 2.252 869 I HA -0.231 3.942 4.170 0.004 0.000 0.245 869 I C 2.311 178.398 176.117 -0.050 0.000 1.102 869 I CA 1.419 62.718 61.300 -0.002 0.000 1.385 869 I CB -0.824 37.178 38.000 0.005 0.000 1.064 869 I HN -0.090 nan 8.210 nan 0.000 0.414 870 A N 0.759 123.529 122.820 -0.084 0.000 1.902 870 A HA -0.242 4.081 4.320 0.004 0.000 0.217 870 A C 2.454 179.889 177.584 -0.249 0.000 1.181 870 A CA 1.679 53.568 52.037 -0.246 0.000 0.623 870 A CB -0.650 18.214 19.000 -0.226 0.000 0.818 870 A HN 0.342 nan 8.150 nan 0.000 0.443 871 R N -0.207 120.298 120.500 0.008 0.000 2.081 871 R HA -0.161 4.182 4.340 0.004 0.000 0.235 871 R C 2.025 178.392 176.300 0.111 0.000 1.131 871 R CA 1.772 57.958 56.100 0.144 0.000 0.960 871 R CB -0.278 30.096 30.300 0.125 0.000 0.856 871 R HN 0.685 nan 8.270 nan 0.000 0.436 872 E N 0.257 120.495 120.200 0.064 0.000 2.110 872 E HA -0.186 4.166 4.350 0.004 0.000 0.193 872 E C 2.043 178.712 176.600 0.114 0.000 0.988 872 E CA 1.216 57.671 56.400 0.092 0.000 0.804 872 E CB -0.028 29.710 29.700 0.063 0.000 0.745 872 E HN 0.380 nan 8.360 nan 0.000 0.458 873 L N -0.245 120.984 121.223 0.010 0.000 2.141 873 L HA -0.161 4.182 4.340 0.004 0.000 0.209 873 L C 2.143 179.080 176.870 0.111 0.000 1.094 873 L CA 1.055 55.900 54.840 0.009 0.000 0.763 873 L CB -0.381 41.597 42.059 -0.135 0.000 0.908 873 L HN 0.230 nan 8.230 nan 0.000 0.437 874 H N -1.298 117.832 119.070 0.099 0.000 2.326 874 H HA -0.216 4.342 4.556 0.004 0.000 0.301 874 H C 2.331 177.794 175.328 0.225 0.000 1.081 874 H CA 1.290 57.408 56.048 0.118 0.000 1.334 874 H CB 0.220 29.995 29.762 0.021 0.000 1.385 874 H HN 0.173 nan 8.280 nan 0.000 0.504 875 Q N 0.460 120.462 119.800 0.337 0.000 2.084 875 Q HA -0.173 4.170 4.340 0.004 0.000 0.202 875 Q C 1.991 178.204 176.000 0.355 0.000 0.978 875 Q CA 1.617 57.612 55.803 0.320 0.000 0.844 875 Q CB -0.458 28.422 28.738 0.237 0.000 0.898 875 Q HN 0.477 nan 8.270 nan 0.000 0.426 876 F N -0.153 119.917 119.950 0.200 0.000 2.113 876 F HA -0.146 4.384 4.527 0.005 0.000 0.297 876 F C 2.337 178.274 175.800 0.229 0.000 1.103 876 F CA 1.991 60.102 58.000 0.184 0.000 1.248 876 F CB -0.821 38.268 39.000 0.148 0.000 0.999 876 F HN 0.144 nan 8.300 nan 0.000 0.475 877 T N -0.333 114.548 114.554 0.545 0.000 2.821 877 T HA -0.215 4.138 4.350 0.004 0.000 0.267 877 T C 1.854 176.772 174.700 0.362 0.000 1.046 877 T CA 1.484 63.890 62.100 0.510 0.000 1.139 877 T CB -0.723 68.484 68.868 0.564 0.000 0.871 877 T HN 0.326 nan 8.240 nan 0.000 0.454 878 F N 2.357 122.426 119.950 0.198 0.000 2.102 878 F HA -0.060 4.469 4.527 0.004 0.000 0.298 878 F C 1.956 177.766 175.800 0.017 0.000 1.105 878 F CA 1.722 59.780 58.000 0.097 0.000 1.239 878 F CB -0.581 38.478 39.000 0.098 0.000 0.991 878 F HN 0.160 nan 8.300 nan 0.000 0.474 879 D N 0.410 120.695 120.400 -0.191 0.000 2.117 879 D HA -0.168 4.475 4.640 0.004 0.000 0.197 879 D C 2.298 178.433 176.300 -0.275 0.000 0.987 879 D CA 1.312 55.120 54.000 -0.319 0.000 0.829 879 D CB -0.673 40.019 40.800 -0.179 0.000 0.961 879 D HN 0.336 nan 8.370 nan 0.000 0.460 880 L N 0.814 121.929 121.223 -0.181 0.000 2.083 880 L HA -0.081 4.261 4.340 0.004 0.000 0.209 880 L C 2.074 178.911 176.870 -0.054 0.000 1.083 880 L CA 1.115 55.937 54.840 -0.029 0.000 0.752 880 L CB -0.665 41.494 42.059 0.166 0.000 0.899 880 L HN -0.016 nan 8.230 nan 0.000 0.433 881 L N -0.674 120.370 121.223 -0.298 0.000 2.017 881 L HA -0.183 4.159 4.340 0.004 0.000 0.208 881 L C 2.329 178.966 176.870 -0.388 0.000 1.073 881 L CA 1.725 56.138 54.840 -0.711 0.000 0.745 881 L CB -0.630 41.031 42.059 -0.663 0.000 0.894 881 L HN 0.213 nan 8.230 nan 0.000 0.432 882 I N 0.599 120.950 120.570 -0.365 0.000 2.264 882 I HA -0.257 3.916 4.170 0.004 0.000 0.248 882 I C 1.904 178.007 176.117 -0.022 0.000 1.111 882 I CA 1.752 62.904 61.300 -0.246 0.000 1.382 882 I CB -1.287 36.499 38.000 -0.357 0.000 1.060 882 I HN 0.561 nan 8.210 nan 0.000 0.418 883 K N 0.307 120.681 120.400 -0.044 0.000 2.593 883 K HA 0.217 4.540 4.320 0.004 0.000 0.208 883 K C 1.360 177.947 176.600 -0.021 0.000 1.051 883 K CA 0.248 56.511 56.287 -0.040 0.000 1.111 883 K CB 0.059 32.492 32.500 -0.111 0.000 0.849 883 K HN 0.104 nan 8.250 nan 0.000 0.479 884 S N 1.529 117.300 115.700 0.120 0.000 2.399 884 S HA -0.229 4.244 4.470 0.004 0.000 0.231 884 S C 1.920 176.625 174.600 0.176 0.000 1.022 884 S CA 1.087 59.402 58.200 0.192 0.000 0.983 884 S CB -0.861 62.471 63.200 0.219 0.000 0.803 884 S HN 0.674 nan 8.310 nan 0.000 0.480 885 H N 0.757 119.845 119.070 0.031 0.000 2.524 885 H HA 0.197 4.756 4.556 0.004 0.000 0.282 885 H C 1.518 176.866 175.328 0.033 0.000 1.016 885 H CA 0.974 57.039 56.048 0.030 0.000 1.270 885 H CB -0.507 29.258 29.762 0.006 0.000 1.394 885 H HN 0.373 nan 8.280 nan 0.000 0.568 886 M N 1.173 120.541 119.600 -0.387 0.000 2.466 886 M HA 0.052 4.535 4.480 0.004 0.000 0.265 886 M C 2.024 178.281 176.300 -0.072 0.000 1.122 886 M CA 0.622 55.764 55.300 -0.264 0.000 1.157 886 M CB -0.298 32.092 32.600 -0.350 0.000 1.352 886 M HN 0.268 nan 8.290 nan 0.000 0.464 887 V N -3.033 116.884 119.914 0.005 0.000 3.647 887 V HA 0.270 4.392 4.120 0.004 0.000 0.279 887 V C 0.647 176.814 176.094 0.122 0.000 1.314 887 V CA 0.045 62.417 62.300 0.121 0.000 1.125 887 V CB -0.583 31.414 31.823 0.291 0.000 0.907 887 V HN 0.474 nan 8.190 nan 0.000 0.434 888 S N -0.787 114.962 115.700 0.081 0.000 3.698 888 S HA -0.130 4.342 4.470 0.004 0.000 0.338 888 S C 0.139 174.775 174.600 0.059 0.000 1.089 888 S CA 0.712 58.955 58.200 0.070 0.000 0.991 888 S CB -1.921 61.313 63.200 0.056 0.000 0.909 888 S HN 0.686 nan 8.310 nan 0.000 0.485 889 V N 2.142 122.109 119.914 0.088 0.000 2.435 889 V HA 0.380 4.503 4.120 0.004 0.000 0.290 889 V C 0.214 176.383 176.094 0.125 0.000 1.030 889 V CA -0.805 61.520 62.300 0.041 0.000 0.881 889 V CB 1.698 33.536 31.823 0.025 0.000 0.983 889 V HN 0.310 nan 8.190 nan 0.000 0.445 890 D N 3.916 124.327 120.400 0.017 0.000 2.175 890 D HA 0.473 5.116 4.640 0.004 0.000 0.248 890 D C -0.863 175.424 176.300 -0.021 0.000 1.047 890 D CA 0.005 54.050 54.000 0.075 0.000 0.883 890 D CB 1.888 42.702 40.800 0.023 0.000 1.180 890 D HN 0.245 nan 8.370 nan 0.000 0.438 891 F N 1.358 121.311 119.950 0.004 0.000 2.467 891 F HA 0.318 4.847 4.527 0.004 0.000 0.336 891 F C -1.801 173.995 175.800 -0.007 0.000 1.123 891 F CA -1.971 56.031 58.000 0.003 0.000 0.964 891 F CB 1.441 40.453 39.000 0.019 0.000 1.136 891 F HN -0.014 nan 8.300 nan 0.000 0.447 892 P HA 0.018 nan 4.420 nan 0.000 0.270 892 P C 0.993 178.331 177.300 0.063 0.000 1.227 892 P CA -0.112 63.016 63.100 0.046 0.000 0.788 892 P CB 0.749 32.444 31.700 -0.008 0.000 0.926 893 E N 0.634 120.853 120.200 0.031 0.000 2.021 893 E HA -0.246 4.106 4.350 0.004 0.000 0.200 893 E C 1.596 178.203 176.600 0.012 0.000 1.015 893 E CA 1.689 58.103 56.400 0.023 0.000 0.824 893 E CB -0.249 29.456 29.700 0.009 0.000 0.762 893 E HN 0.353 nan 8.360 nan 0.000 0.454 894 M N -0.325 119.266 119.600 -0.015 0.000 2.159 894 M HA -0.192 4.291 4.480 0.004 0.000 0.263 894 M C 2.463 178.730 176.300 -0.055 0.000 1.063 894 M CA 1.172 56.447 55.300 -0.043 0.000 1.110 894 M CB -0.178 32.376 32.600 -0.076 0.000 1.374 894 M HN 0.276 nan 8.290 nan 0.000 0.411 895 M N -0.035 119.537 119.600 -0.047 0.000 2.065 895 M HA -0.151 4.331 4.480 0.004 0.000 0.259 895 M C 2.525 178.889 176.300 0.108 0.000 1.069 895 M CA 1.978 57.267 55.300 -0.018 0.000 1.110 895 M CB -1.415 31.212 32.600 0.045 0.000 1.328 895 M HN 0.339 nan 8.290 nan 0.000 0.405 896 A N -0.463 122.439 122.820 0.137 0.000 1.940 896 A HA -0.196 4.126 4.320 0.004 0.000 0.219 896 A C 2.185 179.799 177.584 0.049 0.000 1.176 896 A CA 1.840 53.927 52.037 0.083 0.000 0.631 896 A CB -0.717 18.320 19.000 0.062 0.000 0.814 896 A HN 0.583 nan 8.150 nan 0.000 0.446 897 E N -0.318 119.907 120.200 0.042 0.000 2.112 897 E HA -0.085 4.268 4.350 0.004 0.000 0.190 897 E C 1.941 178.576 176.600 0.060 0.000 0.979 897 E CA 0.842 57.264 56.400 0.037 0.000 0.814 897 E CB -0.126 29.585 29.700 0.018 0.000 0.762 897 E HN 0.692 nan 8.360 nan 0.000 0.460 898 I N 0.922 121.529 120.570 0.061 0.000 2.202 898 I HA -0.272 3.901 4.170 0.004 0.000 0.242 898 I C 2.380 178.623 176.117 0.209 0.000 1.091 898 I CA 0.916 62.282 61.300 0.110 0.000 1.368 898 I CB -0.182 37.848 38.000 0.051 0.000 1.058 898 I HN 0.119 nan 8.210 nan 0.000 0.410 899 I N 0.529 121.243 120.570 0.241 0.000 2.394 899 I HA -0.240 3.932 4.170 0.004 0.000 0.251 899 I C 2.584 178.853 176.117 0.254 0.000 1.136 899 I CA 1.566 63.051 61.300 0.309 0.000 1.425 899 I CB -0.339 37.866 38.000 0.341 0.000 1.079 899 I HN 0.300 nan 8.210 nan 0.000 0.425 900 S N -0.493 115.312 115.700 0.175 0.000 2.478 900 S HA 0.050 4.523 4.470 0.004 0.000 0.222 900 S C 1.634 176.302 174.600 0.114 0.000 1.008 900 S CA 0.324 58.623 58.200 0.166 0.000 0.928 900 S CB -0.000 63.255 63.200 0.092 0.000 0.781 900 S HN 0.228 nan 8.310 nan 0.000 0.518 901 V N 0.763 120.735 119.914 0.097 0.000 2.911 901 V HA 0.100 4.222 4.120 0.004 0.000 0.237 901 V C 2.577 178.724 176.094 0.090 0.000 1.156 901 V CA 0.475 62.819 62.300 0.074 0.000 1.180 901 V CB -0.319 31.540 31.823 0.061 0.000 0.932 901 V HN 0.301 nan 8.190 nan 0.000 0.483 902 Q N 0.297 120.180 119.800 0.138 0.000 2.061 902 Q HA 0.020 4.362 4.340 0.004 0.000 0.195 902 Q C 2.399 178.499 176.000 0.166 0.000 0.967 902 Q CA 1.293 57.239 55.803 0.240 0.000 0.829 902 Q CB -0.765 28.132 28.738 0.265 0.000 0.900 902 Q HN 0.476 nan 8.270 nan 0.000 0.450 903 V N 2.320 122.300 119.914 0.111 0.000 2.324 903 V HA -0.213 3.909 4.120 0.004 0.000 0.250 903 V C -0.659 175.305 176.094 -0.215 0.000 1.060 903 V CA 2.149 64.411 62.300 -0.063 0.000 1.042 903 V CB -1.861 30.006 31.823 0.073 0.000 0.650 903 V HN 0.217 nan 8.190 nan 0.000 0.450 904 P HA -0.163 nan 4.420 nan 0.000 0.216 904 P C 1.560 178.717 177.300 -0.239 0.000 1.150 904 P CA 1.408 64.280 63.100 -0.379 0.000 0.837 904 P CB -0.093 31.424 31.700 -0.305 0.000 0.786 905 K N -0.903 119.404 120.400 -0.155 0.000 2.209 905 K HA -0.079 4.243 4.320 0.004 0.000 0.204 905 K C 1.991 178.453 176.600 -0.230 0.000 1.048 905 K CA 1.060 57.251 56.287 -0.159 0.000 0.940 905 K CB -0.478 31.951 32.500 -0.119 0.000 0.729 905 K HN 0.228 nan 8.250 nan 0.000 0.451 906 I N 0.865 121.272 120.570 -0.271 0.000 2.277 906 I HA -0.231 3.942 4.170 0.004 0.000 0.243 906 I C 2.007 178.003 176.117 -0.203 0.000 1.094 906 I CA 1.038 62.165 61.300 -0.289 0.000 1.393 906 I CB -0.151 37.618 38.000 -0.385 0.000 1.078 906 I HN 0.078 nan 8.210 nan 0.000 0.417 907 L N 0.380 121.477 121.223 -0.210 0.000 2.275 907 L HA -0.117 4.225 4.340 0.004 0.000 0.215 907 L C 2.333 179.128 176.870 -0.125 0.000 1.119 907 L CA 1.180 55.926 54.840 -0.156 0.000 0.790 907 L CB -0.545 41.381 42.059 -0.221 0.000 0.919 907 L HN 0.328 nan 8.230 nan 0.000 0.443 908 S N -1.143 114.473 115.700 -0.140 0.000 2.575 908 S HA 0.239 4.711 4.470 0.004 0.000 0.215 908 S C 1.503 176.051 174.600 -0.085 0.000 0.966 908 S CA 0.269 58.408 58.200 -0.101 0.000 0.911 908 S CB 0.558 63.697 63.200 -0.101 0.000 0.780 908 S HN 0.504 nan 8.310 nan 0.000 0.514 909 G N 1.706 110.448 108.800 -0.097 0.000 2.179 909 G HA2 -0.308 3.655 3.960 0.004 0.000 0.260 909 G HA3 -0.308 3.655 3.960 0.004 0.000 0.260 909 G C 0.805 175.644 174.900 -0.102 0.000 0.977 909 G CA 0.518 45.567 45.100 -0.085 0.000 0.641 909 G HN 0.528 nan 8.290 nan 0.000 0.533 910 K N -0.745 119.580 120.400 -0.125 0.000 2.155 910 K HA 0.249 4.572 4.320 0.004 0.000 0.203 910 K C 0.784 177.273 176.600 -0.186 0.000 1.052 910 K CA 1.257 57.465 56.287 -0.132 0.000 0.948 910 K CB 0.273 32.700 32.500 -0.123 0.000 0.728 910 K HN 0.324 nan 8.250 nan 0.000 0.448 911 V N 1.856 121.614 119.914 -0.261 0.000 2.540 911 V HA 0.269 4.391 4.120 0.004 0.000 0.302 911 V C -0.624 175.314 176.094 -0.261 0.000 1.035 911 V CA -0.852 61.229 62.300 -0.365 0.000 0.873 911 V CB 1.747 33.131 31.823 -0.732 0.000 0.992 911 V HN 0.062 nan 8.190 nan 0.000 0.428 912 K N 5.296 125.579 120.400 -0.196 0.000 2.435 912 K HA 0.590 4.913 4.320 0.004 0.000 0.251 912 K C -2.839 173.693 176.600 -0.114 0.000 0.954 912 K CA -1.810 54.408 56.287 -0.116 0.000 0.820 912 K CB 3.044 35.513 32.500 -0.051 0.000 1.292 912 K HN 0.375 nan 8.250 nan 0.000 0.436 913 P HA 0.219 nan 4.420 nan 0.000 0.274 913 P C -0.616 176.540 177.300 -0.240 0.000 1.246 913 P CA -0.218 62.744 63.100 -0.231 0.000 0.795 913 P CB 0.735 32.200 31.700 -0.392 0.000 1.006 914 I N 1.807 122.205 120.570 -0.287 0.000 2.307 914 I HA 0.246 4.418 4.170 0.004 0.000 0.289 914 I C -0.062 175.832 176.117 -0.371 0.000 1.021 914 I CA -0.689 60.478 61.300 -0.221 0.000 1.224 914 I CB 0.184 38.091 38.000 -0.156 0.000 1.376 914 I HN 0.250 nan 8.210 nan 0.000 0.470 915 Y N 4.810 125.025 120.300 -0.141 0.000 2.352 915 Y HA 0.297 4.850 4.550 0.004 0.000 0.326 915 Y C 0.683 176.480 175.900 -0.173 0.000 1.166 915 Y CA -0.344 57.694 58.100 -0.104 0.000 1.182 915 Y CB 1.058 39.523 38.460 0.010 0.000 1.216 915 Y HN 0.413 nan 8.280 nan 0.000 0.474 916 F N -0.508 119.526 119.950 0.140 0.000 2.234 916 F HA -0.044 4.486 4.527 0.005 0.000 0.296 916 F C 1.165 176.852 175.800 -0.188 0.000 1.089 916 F CA 0.978 58.943 58.000 -0.059 0.000 1.343 916 F CB 0.100 38.995 39.000 -0.176 0.000 1.040 916 F HN 0.479 nan 8.300 nan 0.000 0.498 917 H N -1.378 117.864 119.070 0.286 0.000 2.713 917 H HA 0.480 5.039 4.556 0.004 0.000 0.340 917 H C -0.160 175.220 175.328 0.087 0.000 1.271 917 H CA -0.526 55.624 56.048 0.169 0.000 1.306 917 H CB 1.192 31.029 29.762 0.125 0.000 1.839 917 H HN -0.159 nan 8.280 nan 0.000 0.627 918 T N 0.000 114.655 114.554 0.169 0.000 3.816 918 T HA 0.000 4.352 4.350 0.004 0.000 0.228 918 T CA 0.000 62.118 62.100 0.030 0.000 1.349 918 T CB 0.000 68.889 68.868 0.035 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658