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 1t7t_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 0.013 0.000 2.134 670 Q N 6.192 126.005 119.800 0.020 0.000 2.314 670 Q HA 0.428 4.763 4.340 -0.008 0.000 0.258 670 Q C -2.063 173.957 176.000 0.033 0.000 0.954 670 Q CA -1.084 54.734 55.803 0.025 0.000 0.890 670 Q CB 0.921 29.672 28.738 0.021 0.000 1.210 670 Q HN 0.621 nan 8.270 nan 0.000 0.410 671 P HA 0.038 nan 4.420 nan 0.000 0.249 671 P C 0.476 177.815 177.300 0.066 0.000 1.737 671 P CA -0.224 62.913 63.100 0.061 0.000 1.128 671 P CB 0.118 31.857 31.700 0.064 0.000 1.942 672 I N 1.226 121.836 120.570 0.067 0.000 2.118 672 I HA -0.281 3.884 4.170 -0.008 0.000 0.241 672 I C 2.073 178.240 176.117 0.085 0.000 1.070 672 I CA 1.517 62.854 61.300 0.063 0.000 1.327 672 I CB -1.528 36.507 38.000 0.058 0.000 1.034 672 I HN 0.134 nan 8.210 nan 0.000 0.405 673 F N 1.621 121.553 119.950 -0.030 0.000 2.065 673 F HA -0.234 4.289 4.527 -0.008 0.000 0.298 673 F C 2.470 178.263 175.800 -0.010 0.000 1.112 673 F CA 1.741 59.715 58.000 -0.043 0.000 1.212 673 F CB -0.557 38.395 39.000 -0.081 0.000 0.975 673 F HN -0.079 nan 8.300 nan 0.000 0.476 674 L N 0.034 121.237 121.223 -0.033 0.000 2.141 674 L HA -0.240 4.095 4.340 -0.008 0.000 0.209 674 L C 2.220 179.030 176.870 -0.100 0.000 1.094 674 L CA 1.024 55.795 54.840 -0.114 0.000 0.763 674 L CB -0.814 41.268 42.059 0.039 0.000 0.908 674 L HN 0.184 nan 8.230 nan 0.000 0.437 675 N N -0.217 118.456 118.700 -0.045 0.000 2.069 675 N HA -0.163 4.572 4.740 -0.008 0.000 0.191 675 N C 1.849 177.327 175.510 -0.054 0.000 1.031 675 N CA 1.317 54.351 53.050 -0.027 0.000 0.852 675 N CB -0.488 37.996 38.487 -0.004 0.000 1.018 675 N HN 0.093 nan 8.380 nan 0.000 0.423 676 V N 1.637 121.493 119.914 -0.096 0.000 2.307 676 V HA -0.155 3.960 4.120 -0.008 0.000 0.245 676 V C 2.406 178.427 176.094 -0.122 0.000 1.045 676 V CA 1.140 63.378 62.300 -0.103 0.000 1.024 676 V CB -0.559 31.193 31.823 -0.118 0.000 0.651 676 V HN 0.255 nan 8.190 nan 0.000 0.449 677 L N -0.068 121.015 121.223 -0.233 0.000 2.042 677 L HA -0.241 4.094 4.340 -0.008 0.000 0.210 677 L C 2.611 179.474 176.870 -0.013 0.000 1.076 677 L CA 2.235 56.986 54.840 -0.148 0.000 0.749 677 L CB -0.633 41.266 42.059 -0.268 0.000 0.893 677 L HN 0.479 nan 8.230 nan 0.000 0.432 678 E N 0.413 120.598 120.200 -0.026 0.000 2.072 678 E HA -0.210 4.135 4.350 -0.008 0.000 0.191 678 E C 2.226 178.851 176.600 0.042 0.000 0.985 678 E CA 1.096 57.510 56.400 0.023 0.000 0.801 678 E CB 0.035 29.747 29.700 0.019 0.000 0.750 678 E HN 0.434 nan 8.360 nan 0.000 0.452 679 A N 1.481 124.315 122.820 0.024 0.000 1.933 679 A HA -0.131 4.184 4.320 -0.008 0.000 0.218 679 A C 2.178 179.799 177.584 0.062 0.000 1.175 679 A CA 1.451 53.509 52.037 0.034 0.000 0.628 679 A CB -0.742 18.267 19.000 0.015 0.000 0.814 679 A HN 0.551 nan 8.150 nan 0.000 0.444 680 I N -2.893 117.727 120.570 0.084 0.000 3.793 680 I HA 0.209 4.374 4.170 -0.008 0.000 0.315 680 I C 0.525 176.807 176.117 0.275 0.000 1.275 680 I CA -0.056 61.333 61.300 0.149 0.000 1.214 680 I CB -0.209 37.852 38.000 0.102 0.000 1.018 680 I HN 0.077 nan 8.210 nan 0.000 0.439 681 E N 3.940 124.264 120.200 0.207 0.000 2.493 681 E HA 0.172 4.517 4.350 -0.008 0.000 0.255 681 E C -2.101 174.564 176.600 0.108 0.000 0.999 681 E CA -1.537 54.952 56.400 0.148 0.000 0.934 681 E CB 0.159 29.919 29.700 0.101 0.000 0.940 681 E HN 0.255 nan 8.360 nan 0.000 0.473 682 P HA 0.121 nan 4.420 nan 0.000 0.267 682 P C -0.048 177.272 177.300 0.033 0.000 1.200 682 P CA 0.032 63.182 63.100 0.083 0.000 0.772 682 P CB 0.953 32.672 31.700 0.032 0.000 0.855 683 G N 0.868 109.693 108.800 0.042 0.000 2.508 683 G HA2 0.326 4.282 3.960 -0.008 0.000 0.278 683 G HA3 0.326 4.282 3.960 -0.008 0.000 0.278 683 G C -0.517 174.348 174.900 -0.058 0.000 1.389 683 G CA -0.620 44.486 45.100 0.010 0.000 1.050 683 G HN 0.394 nan 8.290 nan 0.000 0.522 684 V N -0.413 119.481 119.914 -0.033 0.000 2.655 684 V HA 0.260 4.375 4.120 -0.008 0.000 0.300 684 V C 0.149 176.187 176.094 -0.093 0.000 1.044 684 V CA -0.048 62.231 62.300 -0.035 0.000 1.095 684 V CB 1.013 32.842 31.823 0.009 0.000 0.952 684 V HN 0.355 nan 8.190 nan 0.000 0.485 685 V N 4.299 124.151 119.914 -0.104 0.000 2.531 685 V HA 0.370 4.485 4.120 -0.008 0.000 0.301 685 V C -0.072 175.995 176.094 -0.046 0.000 1.034 685 V CA -0.555 61.666 62.300 -0.130 0.000 0.865 685 V CB 1.699 33.385 31.823 -0.229 0.000 0.995 685 V HN 1.013 nan 8.190 nan 0.000 0.424 686 C N 2.869 122.156 119.300 -0.023 0.000 2.364 686 C HA 0.675 5.130 4.460 -0.008 0.000 0.356 686 C C 1.681 176.668 174.990 -0.004 0.000 1.201 686 C CA 0.153 59.165 59.018 -0.010 0.000 2.227 686 C CB 1.347 29.088 27.740 0.001 0.000 2.387 686 C HN 1.028 nan 8.230 nan 0.000 0.546 687 A N 0.913 123.732 122.820 -0.001 0.000 2.081 687 A HA 0.443 4.759 4.320 -0.008 0.000 0.214 687 A C 1.752 179.351 177.584 0.024 0.000 1.158 687 A CA 1.110 53.149 52.037 0.003 0.000 0.724 687 A CB -0.760 18.236 19.000 -0.007 0.000 0.826 687 A HN 2.128 nan 8.150 nan 0.000 0.463 688 G N -1.231 107.590 108.800 0.034 0.000 2.143 688 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.249 688 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.249 688 G C 0.120 175.045 174.900 0.043 0.000 0.981 688 G CA 0.512 45.628 45.100 0.027 0.000 0.665 688 G HN 0.994 nan 8.290 nan 0.000 0.528 689 H N 0.964 120.018 119.070 -0.027 0.000 2.815 689 H HA 0.453 5.004 4.556 -0.009 0.000 0.350 689 H C 0.031 175.348 175.328 -0.018 0.000 1.080 689 H CA 0.428 56.462 56.048 -0.024 0.000 1.433 689 H CB 0.982 30.736 29.762 -0.013 0.000 1.432 689 H HN 0.099 nan 8.280 nan 0.000 0.592 690 D N 3.336 123.354 120.400 -0.638 0.000 2.441 690 D HA 0.019 4.654 4.640 -0.008 0.000 0.221 690 D C 0.035 176.061 176.300 -0.457 0.000 1.156 690 D CA -0.155 53.602 54.000 -0.406 0.000 0.896 690 D CB -0.049 40.580 40.800 -0.286 0.000 1.028 690 D HN 0.567 nan 8.370 nan 0.000 0.509 691 N N 2.989 121.588 118.700 -0.167 0.000 2.521 691 N HA -0.038 4.697 4.740 -0.008 0.000 0.188 691 N C 0.549 176.044 175.510 -0.025 0.000 1.146 691 N CA 0.127 53.170 53.050 -0.011 0.000 0.893 691 N CB 0.296 38.828 38.487 0.076 0.000 0.975 691 N HN 0.470 nan 8.380 nan 0.000 0.451 692 N N 0.498 119.161 118.700 -0.062 0.000 2.422 692 N HA -0.006 4.729 4.740 -0.008 0.000 0.181 692 N C 0.137 175.623 175.510 -0.039 0.000 1.080 692 N CA 0.402 53.428 53.050 -0.040 0.000 0.893 692 N CB 0.449 38.911 38.487 -0.041 0.000 0.973 692 N HN 0.254 nan 8.380 nan 0.000 0.456 693 Q N 1.165 120.928 119.800 -0.062 0.000 2.230 693 Q HA 0.409 4.744 4.340 -0.008 0.000 0.248 693 Q C -2.187 173.811 176.000 -0.004 0.000 0.915 693 Q CA -1.713 54.064 55.803 -0.043 0.000 0.900 693 Q CB 0.645 29.340 28.738 -0.072 0.000 1.229 693 Q HN 0.025 nan 8.270 nan 0.000 0.439 694 P HA 0.011 nan 4.420 nan 0.000 0.269 694 P C -0.779 176.561 177.300 0.068 0.000 1.209 694 P CA -0.056 63.070 63.100 0.043 0.000 0.776 694 P CB 0.513 32.236 31.700 0.039 0.000 0.876 695 D N 0.543 121.006 120.400 0.105 0.000 2.443 695 D HA 0.211 4.846 4.640 -0.008 0.000 0.239 695 D C 0.265 176.609 176.300 0.074 0.000 1.136 695 D CA 0.679 54.737 54.000 0.096 0.000 0.879 695 D CB 0.307 41.159 40.800 0.086 0.000 1.195 695 D HN 0.345 nan 8.370 nan 0.000 0.443 696 S N 0.707 116.442 115.700 0.057 0.000 2.564 696 S HA 0.284 4.749 4.470 -0.008 0.000 0.274 696 S C 0.442 175.087 174.600 0.075 0.000 1.124 696 S CA -0.910 57.333 58.200 0.072 0.000 0.869 696 S CB 1.147 64.388 63.200 0.069 0.000 1.105 696 S HN 0.303 nan 8.310 nan 0.000 0.472 697 F N 2.692 122.627 119.950 -0.025 0.000 2.069 697 F HA 0.019 4.541 4.527 -0.010 0.000 0.298 697 F C 2.427 178.231 175.800 0.007 0.000 1.113 697 F CA 2.329 60.318 58.000 -0.018 0.000 1.214 697 F CB -0.978 38.018 39.000 -0.007 0.000 0.978 697 F HN 0.842 nan 8.300 nan 0.000 0.474 698 A N 0.508 123.268 122.820 -0.102 0.000 1.883 698 A HA -0.108 4.207 4.320 -0.008 0.000 0.217 698 A C 2.437 179.913 177.584 -0.179 0.000 1.186 698 A CA 2.239 54.158 52.037 -0.198 0.000 0.624 698 A CB -1.659 17.337 19.000 -0.007 0.000 0.822 698 A HN 0.580 nan 8.150 nan 0.000 0.444 699 A N -0.524 122.256 122.820 -0.066 0.000 1.898 699 A HA 0.042 4.357 4.320 -0.008 0.000 0.216 699 A C 2.184 179.784 177.584 0.027 0.000 1.181 699 A CA 1.385 53.428 52.037 0.010 0.000 0.620 699 A CB -0.554 18.493 19.000 0.079 0.000 0.819 699 A HN 0.463 nan 8.150 nan 0.000 0.442 700 L N -0.606 120.586 121.223 -0.051 0.000 2.017 700 L HA -0.141 4.194 4.340 -0.008 0.000 0.208 700 L C 2.433 179.199 176.870 -0.174 0.000 1.073 700 L CA 0.686 55.448 54.840 -0.130 0.000 0.745 700 L CB -0.410 41.561 42.059 -0.146 0.000 0.894 700 L HN 0.293 nan 8.230 nan 0.000 0.432 701 L N -0.849 120.190 121.223 -0.305 0.000 2.109 701 L HA -0.111 4.224 4.340 -0.008 0.000 0.207 701 L C 2.653 179.327 176.870 -0.326 0.000 1.086 701 L CA 1.411 56.045 54.840 -0.344 0.000 0.760 701 L CB -1.036 40.694 42.059 -0.549 0.000 0.910 701 L HN 0.224 nan 8.230 nan 0.000 0.437 702 S N -0.469 115.064 115.700 -0.278 0.000 2.382 702 S HA -0.134 4.331 4.470 -0.008 0.000 0.228 702 S C 2.190 176.689 174.600 -0.168 0.000 1.027 702 S CA 1.354 59.416 58.200 -0.230 0.000 0.991 702 S CB 0.042 63.157 63.200 -0.142 0.000 0.823 702 S HN 0.385 nan 8.310 nan 0.000 0.469 703 S N 1.435 117.073 115.700 -0.103 0.000 2.387 703 S HA 0.116 4.581 4.470 -0.008 0.000 0.226 703 S C 1.772 176.284 174.600 -0.146 0.000 1.026 703 S CA 0.658 58.822 58.200 -0.059 0.000 0.972 703 S CB -0.305 62.925 63.200 0.050 0.000 0.814 703 S HN 0.352 nan 8.310 nan 0.000 0.477 704 L N 1.682 122.769 121.223 -0.226 0.000 2.083 704 L HA -0.136 4.199 4.340 -0.008 0.000 0.209 704 L C 2.156 178.905 176.870 -0.201 0.000 1.083 704 L CA 0.865 55.532 54.840 -0.289 0.000 0.752 704 L CB -0.577 41.255 42.059 -0.378 0.000 0.899 704 L HN 0.255 nan 8.230 nan 0.000 0.433 705 N N -0.188 118.369 118.700 -0.239 0.000 2.120 705 N HA -0.217 4.518 4.740 -0.008 0.000 0.188 705 N C 1.811 177.234 175.510 -0.145 0.000 1.024 705 N CA 1.180 54.083 53.050 -0.244 0.000 0.852 705 N CB -0.181 38.013 38.487 -0.489 0.000 1.003 705 N HN 0.271 nan 8.380 nan 0.000 0.424 706 E N 0.952 121.076 120.200 -0.127 0.000 2.106 706 E HA -0.091 4.254 4.350 -0.008 0.000 0.192 706 E C 1.842 178.413 176.600 -0.049 0.000 0.984 706 E CA 0.501 56.858 56.400 -0.072 0.000 0.806 706 E CB -0.423 29.246 29.700 -0.053 0.000 0.750 706 E HN 0.209 nan 8.360 nan 0.000 0.458 707 L N -0.018 121.170 121.223 -0.059 0.000 2.046 707 L HA 0.049 4.384 4.340 -0.008 0.000 0.208 707 L C 2.166 179.031 176.870 -0.008 0.000 1.077 707 L CA 2.377 57.197 54.840 -0.033 0.000 0.747 707 L CB -1.074 40.952 42.059 -0.055 0.000 0.896 707 L HN 0.243 nan 8.230 nan 0.000 0.432 708 G N -1.182 107.609 108.800 -0.014 0.000 2.418 708 G HA2 -0.347 3.608 3.960 -0.008 0.000 0.217 708 G HA3 -0.347 3.608 3.960 -0.008 0.000 0.217 708 G C 1.482 176.358 174.900 -0.040 0.000 1.158 708 G CA 0.882 45.992 45.100 0.015 0.000 0.771 708 G HN 0.475 nan 8.290 nan 0.000 0.545 709 E N 0.521 120.688 120.200 -0.055 0.000 2.058 709 E HA -0.096 4.249 4.350 -0.008 0.000 0.194 709 E C 2.646 179.241 176.600 -0.010 0.000 0.997 709 E CA 1.113 57.479 56.400 -0.056 0.000 0.801 709 E CB -0.153 29.522 29.700 -0.042 0.000 0.746 709 E HN 0.438 nan 8.360 nan 0.000 0.450 710 R N -0.296 120.216 120.500 0.019 0.000 2.075 710 R HA -0.072 4.263 4.340 -0.008 0.000 0.232 710 R C 2.530 178.919 176.300 0.149 0.000 1.126 710 R CA 1.369 57.516 56.100 0.078 0.000 0.963 710 R CB -0.234 30.103 30.300 0.062 0.000 0.858 710 R HN 0.250 nan 8.270 nan 0.000 0.435 711 Q N 0.608 120.461 119.800 0.089 0.000 2.124 711 Q HA -0.141 4.194 4.340 -0.008 0.000 0.202 711 Q C 2.186 178.264 176.000 0.130 0.000 0.977 711 Q CA 0.965 56.831 55.803 0.104 0.000 0.850 711 Q CB -0.207 28.576 28.738 0.074 0.000 0.901 711 Q HN 0.204 nan 8.270 nan 0.000 0.429 712 L N 0.264 121.524 121.223 0.062 0.000 2.079 712 L HA -0.157 4.178 4.340 -0.008 0.000 0.210 712 L C 2.222 179.121 176.870 0.048 0.000 1.081 712 L CA 1.280 56.132 54.840 0.019 0.000 0.752 712 L CB -0.575 41.419 42.059 -0.108 0.000 0.896 712 L HN -0.055 nan 8.230 nan 0.000 0.433 713 V N -0.808 119.138 119.914 0.053 0.000 2.343 713 V HA -0.341 3.774 4.120 -0.008 0.000 0.247 713 V C 2.375 178.460 176.094 -0.015 0.000 1.051 713 V CA 2.148 64.448 62.300 0.001 0.000 1.036 713 V CB -0.911 30.889 31.823 -0.039 0.000 0.654 713 V HN 0.560 nan 8.190 nan 0.000 0.451 714 H N -1.010 118.083 119.070 0.039 0.000 2.395 714 H HA -0.035 4.516 4.556 -0.008 0.000 0.299 714 H C 2.151 177.542 175.328 0.105 0.000 1.070 714 H CA 1.472 57.556 56.048 0.060 0.000 1.356 714 H CB -0.240 29.544 29.762 0.036 0.000 1.401 714 H HN 0.212 nan 8.280 nan 0.000 0.524 715 V N -0.098 119.943 119.914 0.211 0.000 2.427 715 V HA -0.205 3.910 4.120 -0.008 0.000 0.248 715 V C 2.256 178.503 176.094 0.256 0.000 1.051 715 V CA 1.291 63.731 62.300 0.233 0.000 1.048 715 V CB -0.407 31.522 31.823 0.176 0.000 0.666 715 V HN 0.262 nan 8.190 nan 0.000 0.456 716 V N -0.218 119.777 119.914 0.135 0.000 2.307 716 V HA -0.256 3.859 4.120 -0.008 0.000 0.245 716 V C 2.430 178.547 176.094 0.039 0.000 1.045 716 V CA 1.989 64.331 62.300 0.070 0.000 1.024 716 V CB -0.657 31.191 31.823 0.042 0.000 0.651 716 V HN 0.527 nan 8.190 nan 0.000 0.449 717 K N -1.201 119.232 120.400 0.055 0.000 2.097 717 K HA -0.251 4.064 4.320 -0.008 0.000 0.206 717 K C 1.959 178.593 176.600 0.057 0.000 1.049 717 K CA 2.011 58.319 56.287 0.034 0.000 0.933 717 K CB -0.321 32.185 32.500 0.011 0.000 0.717 717 K HN 0.659 nan 8.250 nan 0.000 0.442 718 W N 1.664 122.923 121.300 -0.069 0.000 2.378 718 W HA -0.187 4.468 4.660 -0.007 0.000 0.313 718 W C 2.169 178.575 176.519 -0.188 0.000 1.197 718 W CA 1.979 59.273 57.345 -0.085 0.000 1.304 718 W CB -0.442 28.987 29.460 -0.051 0.000 1.148 718 W HN 0.042 nan 8.180 nan 0.000 0.494 719 A N 0.894 123.463 122.820 -0.419 0.000 1.883 719 A HA -0.233 4.082 4.320 -0.008 0.000 0.217 719 A C 1.961 178.853 177.584 -1.154 0.000 1.186 719 A CA 2.090 53.467 52.037 -1.100 0.000 0.624 719 A CB -0.842 17.631 19.000 -0.878 0.000 0.822 719 A HN 0.406 nan 8.150 nan 0.000 0.444 720 K N -0.493 119.574 120.400 -0.556 0.000 2.362 720 K HA 0.033 4.348 4.320 -0.008 0.000 0.200 720 K C 1.569 178.119 176.600 -0.083 0.000 1.046 720 K CA 0.793 56.996 56.287 -0.141 0.000 0.952 720 K CB -0.169 32.348 32.500 0.028 0.000 0.753 720 K HN 0.458 nan 8.250 nan 0.000 0.466 721 A N 0.713 123.408 122.820 -0.208 0.000 2.308 721 A HA 0.182 4.497 4.320 -0.008 0.000 0.217 721 A C 0.583 178.065 177.584 -0.170 0.000 1.216 721 A CA -0.250 51.708 52.037 -0.132 0.000 0.864 721 A CB 0.106 19.047 19.000 -0.098 0.000 0.902 721 A HN 0.079 nan 8.150 nan 0.000 0.499 722 L N 1.098 122.150 121.223 -0.286 0.000 2.426 722 L HA 0.222 4.557 4.340 -0.008 0.000 0.271 722 L C -2.239 174.690 176.870 0.097 0.000 1.169 722 L CA -1.895 52.839 54.840 -0.177 0.000 0.836 722 L CB 0.635 42.502 42.059 -0.320 0.000 1.112 722 L HN 0.042 nan 8.230 nan 0.000 0.465 723 P HA 0.002 nan 4.420 nan 0.000 0.261 723 P C 0.701 178.155 177.300 0.257 0.000 1.183 723 P CA 0.838 64.052 63.100 0.191 0.000 0.761 723 P CB 0.648 32.476 31.700 0.212 0.000 0.785 724 G N 2.821 111.710 108.800 0.149 0.000 2.220 724 G HA2 -0.395 3.560 3.960 -0.008 0.000 0.269 724 G HA3 -0.395 3.560 3.960 -0.008 0.000 0.269 724 G C 0.907 175.883 174.900 0.127 0.000 0.977 724 G CA 0.307 45.468 45.100 0.102 0.000 0.634 724 G HN 0.499 nan 8.290 nan 0.000 0.539 725 F N 1.771 121.759 119.950 0.063 0.000 2.161 725 F HA -0.009 4.513 4.527 -0.008 0.000 0.300 725 F C 2.556 178.374 175.800 0.030 0.000 1.089 725 F CA 2.097 60.138 58.000 0.069 0.000 1.282 725 F CB 0.009 39.033 39.000 0.039 0.000 1.010 725 F HN 0.121 nan 8.300 nan 0.000 0.485 726 R N 0.730 121.272 120.500 0.070 0.000 2.293 726 R HA -0.089 4.246 4.340 -0.008 0.000 0.219 726 R C 1.523 177.739 176.300 -0.140 0.000 1.091 726 R CA 0.591 56.667 56.100 -0.039 0.000 1.004 726 R CB -1.333 28.976 30.300 0.016 0.000 0.865 726 R HN 0.391 nan 8.270 nan 0.000 0.469 727 N N 0.522 119.118 118.700 -0.173 0.000 2.331 727 N HA -0.034 4.701 4.740 -0.008 0.000 0.180 727 N C 0.691 176.029 175.510 -0.287 0.000 1.019 727 N CA 0.393 53.270 53.050 -0.288 0.000 0.881 727 N CB 0.045 38.332 38.487 -0.333 0.000 0.972 727 N HN 0.176 nan 8.380 nan 0.000 0.435 728 L N 1.249 122.347 121.223 -0.208 0.000 2.467 728 L HA 0.009 4.344 4.340 -0.008 0.000 0.270 728 L C 1.177 178.049 176.870 0.003 0.000 1.205 728 L CA -0.267 54.535 54.840 -0.064 0.000 0.828 728 L CB 0.238 42.182 42.059 -0.192 0.000 1.101 728 L HN 0.274 nan 8.230 nan 0.000 0.479 729 H N 1.797 120.909 119.070 0.069 0.000 2.972 729 H HA -0.027 4.524 4.556 -0.008 0.000 0.343 729 H C 1.027 176.350 175.328 -0.009 0.000 1.054 729 H CA 0.270 56.352 56.048 0.057 0.000 1.412 729 H CB 1.427 31.240 29.762 0.085 0.000 1.385 729 H HN 0.532 nan 8.280 nan 0.000 0.600 730 V N 2.263 122.149 119.914 -0.047 0.000 2.370 730 V HA -0.270 3.845 4.120 -0.008 0.000 0.252 730 V C 1.624 177.829 176.094 0.185 0.000 1.068 730 V CA 2.207 64.535 62.300 0.046 0.000 1.061 730 V CB -0.227 31.577 31.823 -0.031 0.000 0.656 730 V HN 0.630 nan 8.190 nan 0.000 0.455 731 D N 0.389 121.040 120.400 0.419 0.000 2.178 731 D HA -0.111 4.524 4.640 -0.008 0.000 0.202 731 D C 1.893 178.248 176.300 0.090 0.000 0.974 731 D CA 1.604 55.710 54.000 0.177 0.000 0.841 731 D CB -0.315 40.520 40.800 0.058 0.000 0.953 731 D HN 0.536 nan 8.370 nan 0.000 0.478 732 D N 0.606 121.076 120.400 0.117 0.000 2.183 732 D HA -0.073 4.563 4.640 -0.008 0.000 0.203 732 D C 2.075 178.421 176.300 0.076 0.000 0.969 732 D CA 0.465 54.513 54.000 0.080 0.000 0.842 732 D CB -0.115 40.752 40.800 0.113 0.000 0.957 732 D HN 0.310 nan 8.370 nan 0.000 0.484 733 Q N -0.298 119.514 119.800 0.019 0.000 2.030 733 Q HA -0.116 4.219 4.340 -0.008 0.000 0.204 733 Q C 2.016 178.144 176.000 0.214 0.000 0.986 733 Q CA 1.065 56.862 55.803 -0.011 0.000 0.843 733 Q CB -0.030 28.660 28.738 -0.080 0.000 0.904 733 Q HN 0.200 nan 8.270 nan 0.000 0.420 734 M N -0.313 119.360 119.600 0.123 0.000 2.229 734 M HA -0.054 4.421 4.480 -0.008 0.000 0.264 734 M C 2.190 178.479 176.300 -0.019 0.000 1.063 734 M CA 1.162 56.510 55.300 0.080 0.000 1.114 734 M CB -1.175 31.449 32.600 0.041 0.000 1.387 734 M HN 0.235 nan 8.290 nan 0.000 0.420 735 A N 0.591 123.366 122.820 -0.076 0.000 1.858 735 A HA -0.109 4.206 4.320 -0.008 0.000 0.216 735 A C 2.276 179.631 177.584 -0.382 0.000 1.190 735 A CA 2.388 54.222 52.037 -0.338 0.000 0.617 735 A CB -1.242 17.656 19.000 -0.170 0.000 0.827 735 A HN 0.380 nan 8.150 nan 0.000 0.443 736 V N -1.605 118.326 119.914 0.028 0.000 2.490 736 V HA -0.227 3.888 4.120 -0.008 0.000 0.250 736 V C 2.228 178.433 176.094 0.185 0.000 1.061 736 V CA 2.024 64.451 62.300 0.212 0.000 1.064 736 V CB -0.971 31.089 31.823 0.394 0.000 0.670 736 V HN 0.486 nan 8.190 nan 0.000 0.461 737 I N 0.140 120.811 120.570 0.170 0.000 2.252 737 I HA -0.212 3.953 4.170 -0.008 0.000 0.245 737 I C 2.950 179.210 176.117 0.239 0.000 1.102 737 I CA 1.834 63.249 61.300 0.192 0.000 1.385 737 I CB -0.415 37.685 38.000 0.167 0.000 1.064 737 I HN 0.322 nan 8.210 nan 0.000 0.414 738 Q N -0.455 119.399 119.800 0.089 0.000 2.364 738 Q HA -0.166 4.169 4.340 -0.008 0.000 0.207 738 Q C 1.698 177.913 176.000 0.359 0.000 0.970 738 Q CA 1.206 57.108 55.803 0.165 0.000 0.888 738 Q CB 0.100 28.786 28.738 -0.088 0.000 0.951 738 Q HN 0.541 nan 8.270 nan 0.000 0.469 739 Y N -1.220 119.243 120.300 0.272 0.000 2.436 739 Y HA 0.107 4.652 4.550 -0.008 0.000 0.288 739 Y C 2.143 178.088 175.900 0.074 0.000 1.112 739 Y CA 0.175 58.355 58.100 0.134 0.000 1.220 739 Y CB 0.242 38.735 38.460 0.055 0.000 1.073 739 Y HN -0.070 nan 8.280 nan 0.000 0.552 740 S N 0.375 116.237 115.700 0.269 0.000 2.535 740 S HA -0.058 4.407 4.470 -0.008 0.000 0.214 740 S C 1.648 176.303 174.600 0.092 0.000 0.980 740 S CA 0.025 58.306 58.200 0.134 0.000 0.907 740 S CB -0.438 62.836 63.200 0.123 0.000 0.790 740 S HN 0.667 nan 8.310 nan 0.000 0.510 741 W N 1.489 122.875 121.300 0.145 0.000 2.321 741 W HA -0.203 4.452 4.660 -0.009 0.000 0.306 741 W C 1.614 178.203 176.519 0.116 0.000 1.217 741 W CA 1.124 58.539 57.345 0.118 0.000 1.257 741 W CB -1.191 28.339 29.460 0.116 0.000 1.145 741 W HN 0.327 nan 8.180 nan 0.000 0.509 742 M N 2.663 121.802 119.600 -0.767 0.000 2.065 742 M HA 0.022 4.497 4.480 -0.008 0.000 0.259 742 M C 2.489 178.645 176.300 -0.239 0.000 1.069 742 M CA 3.029 57.929 55.300 -0.666 0.000 1.110 742 M CB -1.315 30.678 32.600 -1.013 0.000 1.328 742 M HN 0.032 nan 8.290 nan 0.000 0.405 743 G N -0.176 108.509 108.800 -0.192 0.000 2.418 743 G HA2 -0.179 3.776 3.960 -0.008 0.000 0.217 743 G HA3 -0.179 3.776 3.960 -0.008 0.000 0.217 743 G C 1.530 176.446 174.900 0.026 0.000 1.158 743 G CA 1.175 46.232 45.100 -0.071 0.000 0.771 743 G HN 0.498 nan 8.290 nan 0.000 0.545 744 L N -0.261 120.977 121.223 0.025 0.000 2.017 744 L HA -0.078 4.257 4.340 -0.008 0.000 0.208 744 L C 3.132 180.065 176.870 0.104 0.000 1.073 744 L CA 1.285 56.153 54.840 0.045 0.000 0.745 744 L CB -0.308 41.761 42.059 0.018 0.000 0.894 744 L HN 0.232 nan 8.230 nan 0.000 0.432 745 M N -1.335 118.338 119.600 0.122 0.000 2.175 745 M HA -0.162 4.313 4.480 -0.008 0.000 0.264 745 M C 2.275 178.673 176.300 0.163 0.000 1.063 745 M CA 1.181 56.570 55.300 0.149 0.000 1.119 745 M CB -0.274 32.456 32.600 0.217 0.000 1.377 745 M HN 0.079 nan 8.290 nan 0.000 0.415 746 V N -0.159 119.845 119.914 0.150 0.000 2.358 746 V HA -0.251 3.865 4.120 -0.008 0.000 0.246 746 V C 2.122 178.360 176.094 0.240 0.000 1.047 746 V CA 1.725 64.117 62.300 0.153 0.000 1.035 746 V CB -0.696 31.187 31.823 0.100 0.000 0.658 746 V HN 0.335 nan 8.190 nan 0.000 0.452 747 F N 1.404 121.438 119.950 0.139 0.000 2.102 747 F HA -0.139 4.383 4.527 -0.008 0.000 0.298 747 F C 2.299 178.331 175.800 0.387 0.000 1.105 747 F CA 1.419 59.586 58.000 0.278 0.000 1.239 747 F CB -0.596 38.531 39.000 0.211 0.000 0.991 747 F HN 0.082 nan 8.300 nan 0.000 0.474 748 A N 0.284 123.321 122.820 0.360 0.000 1.933 748 A HA -0.204 4.111 4.320 -0.008 0.000 0.218 748 A C 2.328 179.985 177.584 0.122 0.000 1.175 748 A CA 1.698 53.906 52.037 0.285 0.000 0.628 748 A CB -0.851 18.259 19.000 0.183 0.000 0.814 748 A HN 0.486 nan 8.150 nan 0.000 0.444 749 M N 0.205 119.863 119.600 0.098 0.000 2.175 749 M HA -0.101 4.374 4.480 -0.008 0.000 0.264 749 M C 2.036 178.311 176.300 -0.041 0.000 1.063 749 M CA 1.950 57.253 55.300 0.006 0.000 1.119 749 M CB -1.308 31.275 32.600 -0.028 0.000 1.377 749 M HN 0.383 nan 8.290 nan 0.000 0.415 750 G N -0.289 108.542 108.800 0.051 0.000 2.422 750 G HA2 -0.286 3.669 3.960 -0.008 0.000 0.218 750 G HA3 -0.286 3.669 3.960 -0.008 0.000 0.218 750 G C 1.460 176.402 174.900 0.070 0.000 1.146 750 G CA 0.628 45.808 45.100 0.133 0.000 0.769 750 G HN 0.710 nan 8.290 nan 0.000 0.547 751 W N 1.491 122.501 121.300 -0.485 0.000 2.381 751 W HA -0.007 4.649 4.660 -0.007 0.000 0.301 751 W C 2.527 178.679 176.519 -0.612 0.000 1.205 751 W CA 0.927 57.624 57.345 -1.080 0.000 1.285 751 W CB -0.054 28.293 29.460 -1.855 0.000 1.133 751 W HN 0.162 nan 8.180 nan 0.000 0.521 752 R N 0.224 120.500 120.500 -0.374 0.000 2.081 752 R HA -0.133 4.202 4.340 -0.008 0.000 0.235 752 R C 2.432 178.437 176.300 -0.492 0.000 1.131 752 R CA 1.948 57.791 56.100 -0.428 0.000 0.960 752 R CB -0.670 29.525 30.300 -0.175 0.000 0.856 752 R HN 0.051 nan 8.270 nan 0.000 0.436 753 S N 0.720 116.247 115.700 -0.289 0.000 2.368 753 S HA -0.147 4.318 4.470 -0.008 0.000 0.225 753 S C 1.488 175.927 174.600 -0.268 0.000 1.030 753 S CA 1.179 59.250 58.200 -0.216 0.000 0.999 753 S CB -0.310 62.813 63.200 -0.129 0.000 0.844 753 S HN 0.302 nan 8.310 nan 0.000 0.459 754 F N 3.138 122.815 119.950 -0.455 0.000 2.084 754 F HA -0.153 4.369 4.527 -0.008 0.000 0.296 754 F C 2.683 178.118 175.800 -0.609 0.000 1.111 754 F CA 1.969 59.670 58.000 -0.499 0.000 1.224 754 F CB -1.257 37.420 39.000 -0.539 0.000 0.991 754 F HN 0.295 nan 8.300 nan 0.000 0.471 755 T N -1.946 111.924 114.554 -1.139 0.000 2.857 755 T HA -0.119 4.226 4.350 -0.008 0.000 0.266 755 T C 1.661 175.892 174.700 -0.781 0.000 1.048 755 T CA 1.704 63.114 62.100 -1.150 0.000 1.139 755 T CB -0.954 67.250 68.868 -1.107 0.000 0.874 755 T HN 0.493 nan 8.240 nan 0.000 0.455 756 N N 0.962 119.236 118.700 -0.710 0.000 2.305 756 N HA 0.100 4.835 4.740 -0.008 0.000 0.179 756 N C 1.230 176.487 175.510 -0.422 0.000 1.019 756 N CA 1.106 53.784 53.050 -0.620 0.000 0.869 756 N CB 0.335 38.213 38.487 -1.014 0.000 1.000 756 N HN 0.455 nan 8.380 nan 0.000 0.431 757 V N -2.267 117.432 119.914 -0.358 0.000 3.078 757 V HA 0.346 4.461 4.120 -0.008 0.000 0.344 757 V C 0.084 176.061 176.094 -0.195 0.000 1.409 757 V CA -0.586 61.593 62.300 -0.200 0.000 1.146 757 V CB -0.227 31.556 31.823 -0.065 0.000 1.126 757 V HN 0.188 nan 8.190 nan 0.000 0.513 758 N N 2.034 120.554 118.700 -0.300 0.000 2.716 758 N HA -0.287 4.448 4.740 -0.008 0.000 0.250 758 N C 0.622 176.063 175.510 -0.114 0.000 1.033 758 N CA 1.092 53.993 53.050 -0.248 0.000 0.727 758 N CB -1.410 36.961 38.487 -0.193 0.000 0.950 758 N HN 1.050 nan 8.380 nan 0.000 0.541 759 S N -2.955 112.680 115.700 -0.109 0.000 3.270 759 S HA -0.307 4.158 4.470 -0.008 0.000 0.293 759 S C 1.264 175.833 174.600 -0.052 0.000 1.278 759 S CA 1.281 59.435 58.200 -0.077 0.000 1.038 759 S CB -1.062 62.078 63.200 -0.099 0.000 1.218 759 S HN 0.756 nan 8.310 nan 0.000 0.659 760 R N -0.433 120.043 120.500 -0.041 0.000 2.148 760 R HA 0.174 4.509 4.340 -0.008 0.000 0.227 760 R C 0.610 176.923 176.300 0.021 0.000 1.103 760 R CA 1.195 57.292 56.100 -0.006 0.000 0.983 760 R CB -0.080 30.215 30.300 -0.008 0.000 0.874 760 R HN 0.488 nan 8.270 nan 0.000 0.451 761 M N -1.051 118.559 119.600 0.016 0.000 2.683 761 M HA 0.323 4.798 4.480 -0.008 0.000 0.274 761 M C -1.325 174.974 176.300 -0.003 0.000 1.272 761 M CA -0.622 54.706 55.300 0.046 0.000 0.833 761 M CB 2.107 34.754 32.600 0.079 0.000 1.708 761 M HN -0.216 nan 8.290 nan 0.000 0.463 762 L N 1.544 122.748 121.223 -0.032 0.000 2.260 762 L HA 0.310 4.645 4.340 -0.008 0.000 0.289 762 L C -1.182 175.512 176.870 -0.293 0.000 1.057 762 L CA -0.327 54.345 54.840 -0.281 0.000 0.811 762 L CB 0.290 42.025 42.059 -0.539 0.000 1.184 762 L HN 0.620 nan 8.230 nan 0.000 0.429 763 Y N 3.882 123.962 120.300 -0.366 0.000 2.724 763 Y HA 0.155 4.700 4.550 -0.008 0.000 0.332 763 Y C 0.749 176.498 175.900 -0.250 0.000 1.276 763 Y CA -0.251 57.711 58.100 -0.231 0.000 1.597 763 Y CB -0.086 38.265 38.460 -0.182 0.000 1.584 763 Y HN 0.482 nan 8.280 nan 0.000 0.478 764 F N 2.024 121.883 119.950 -0.152 0.000 2.134 764 F HA 0.035 4.556 4.527 -0.009 0.000 0.299 764 F C 1.453 177.169 175.800 -0.139 0.000 1.097 764 F CA 1.226 59.127 58.000 -0.165 0.000 1.264 764 F CB -0.276 38.546 39.000 -0.297 0.000 1.001 764 F HN 0.389 nan 8.300 nan 0.000 0.479 765 A N -1.526 121.227 122.820 -0.112 0.000 2.610 765 A HA 0.454 4.769 4.320 -0.008 0.000 0.291 765 A C -2.043 175.215 177.584 -0.543 0.000 1.086 765 A CA -0.921 51.007 52.037 -0.182 0.000 0.677 765 A CB 0.272 19.235 19.000 -0.062 0.000 1.278 765 A HN -0.160 nan 8.150 nan 0.000 0.414 766 P HA -0.141 nan 4.420 nan 0.000 0.219 766 P C 0.251 177.414 177.300 -0.230 0.000 1.146 766 P CA 1.913 64.808 63.100 -0.342 0.000 0.808 766 P CB 0.009 31.707 31.700 -0.004 0.000 0.779 767 D N -1.340 118.981 120.400 -0.132 0.000 2.424 767 D HA 0.138 4.773 4.640 -0.008 0.000 0.220 767 D C 0.152 176.453 176.300 0.002 0.000 1.150 767 D CA -0.447 53.531 54.000 -0.036 0.000 0.831 767 D CB -0.326 40.482 40.800 0.013 0.000 0.981 767 D HN 0.108 nan 8.370 nan 0.000 0.500 768 L N 0.917 122.098 121.223 -0.069 0.000 2.440 768 L HA 0.290 4.625 4.340 -0.008 0.000 0.261 768 L C -1.703 175.214 176.870 0.078 0.000 1.382 768 L CA -0.581 54.267 54.840 0.014 0.000 0.871 768 L CB 1.488 43.536 42.059 -0.019 0.000 1.052 768 L HN -0.195 nan 8.230 nan 0.000 0.509 769 V N 3.113 123.083 119.914 0.094 0.000 2.398 769 V HA 0.478 4.593 4.120 -0.008 0.000 0.286 769 V C -0.400 175.919 176.094 0.375 0.000 1.026 769 V CA -0.400 61.971 62.300 0.118 0.000 0.868 769 V CB 1.483 33.295 31.823 -0.018 0.000 0.982 769 V HN 0.287 nan 8.190 nan 0.000 0.443 770 F N 5.104 125.103 119.950 0.082 0.000 2.391 770 F HA 0.461 4.984 4.527 -0.005 0.000 0.359 770 F C 0.657 176.492 175.800 0.059 0.000 1.122 770 F CA -1.389 56.669 58.000 0.098 0.000 1.120 770 F CB 1.055 40.188 39.000 0.221 0.000 1.142 770 F HN 0.677 nan 8.300 nan 0.000 0.483 771 N N 1.749 120.541 118.700 0.153 0.000 2.476 771 N HA 0.154 4.889 4.740 -0.008 0.000 0.287 771 N C 0.718 176.289 175.510 0.101 0.000 1.262 771 N CA -0.519 52.602 53.050 0.118 0.000 0.980 771 N CB 0.378 38.919 38.487 0.089 0.000 1.163 771 N HN 0.446 nan 8.380 nan 0.000 0.592 772 E N -1.177 119.091 120.200 0.113 0.000 2.153 772 E HA -0.229 4.116 4.350 -0.008 0.000 0.194 772 E C 1.220 177.779 176.600 -0.069 0.000 0.988 772 E CA 1.065 57.522 56.400 0.094 0.000 0.811 772 E CB -0.398 29.430 29.700 0.214 0.000 0.746 772 E HN 0.628 nan 8.360 nan 0.000 0.466 773 Y N 1.905 122.140 120.300 -0.107 0.000 2.181 773 Y HA -0.185 4.364 4.550 -0.002 0.000 0.288 773 Y C 2.260 178.040 175.900 -0.201 0.000 1.146 773 Y CA 1.633 59.648 58.100 -0.142 0.000 1.164 773 Y CB -0.053 38.348 38.460 -0.098 0.000 0.982 773 Y HN -0.142 nan 8.280 nan 0.000 0.515 774 R N -0.695 119.623 120.500 -0.303 0.000 2.092 774 R HA -0.131 4.204 4.340 -0.008 0.000 0.231 774 R C 2.322 178.268 176.300 -0.590 0.000 1.119 774 R CA 1.658 57.380 56.100 -0.629 0.000 0.970 774 R CB -0.284 29.466 30.300 -0.918 0.000 0.864 774 R HN 0.424 nan 8.270 nan 0.000 0.440 775 M N -1.090 118.325 119.600 -0.308 0.000 2.108 775 M HA -0.211 4.264 4.480 -0.008 0.000 0.261 775 M C 2.170 178.188 176.300 -0.470 0.000 1.066 775 M CA 1.747 56.960 55.300 -0.145 0.000 1.107 775 M CB -0.435 32.124 32.600 -0.068 0.000 1.356 775 M HN 0.239 nan 8.290 nan 0.000 0.406 776 H N 0.410 118.896 119.070 -0.973 0.000 2.326 776 H HA -0.159 4.393 4.556 -0.007 0.000 0.301 776 H C 1.999 177.093 175.328 -0.390 0.000 1.081 776 H CA 2.007 57.565 56.048 -0.816 0.000 1.334 776 H CB 0.102 29.445 29.762 -0.700 0.000 1.385 776 H HN 0.057 nan 8.280 nan 0.000 0.504 777 K N 0.457 120.625 120.400 -0.387 0.000 2.147 777 K HA -0.109 4.206 4.320 -0.008 0.000 0.205 777 K C 2.226 178.785 176.600 -0.069 0.000 1.049 777 K CA 1.435 57.548 56.287 -0.291 0.000 0.936 777 K CB -0.399 31.845 32.500 -0.427 0.000 0.722 777 K HN 0.412 nan 8.250 nan 0.000 0.446 778 S N -0.041 115.623 115.700 -0.060 0.000 2.515 778 S HA -0.054 4.411 4.470 -0.008 0.000 0.231 778 S C 0.598 175.402 174.600 0.339 0.000 0.987 778 S CA 0.613 58.932 58.200 0.198 0.000 0.936 778 S CB -0.381 62.955 63.200 0.227 0.000 0.766 778 S HN 0.437 nan 8.310 nan 0.000 0.528 779 R N -0.185 120.364 120.500 0.082 0.000 3.963 779 R HA -0.152 4.183 4.340 -0.008 0.000 0.394 779 R C 0.023 176.352 176.300 0.048 0.000 1.131 779 R CA 1.458 57.595 56.100 0.062 0.000 1.059 779 R CB -2.500 27.853 30.300 0.089 0.000 1.614 779 R HN 0.800 nan 8.270 nan 0.000 0.546 780 M N -3.110 116.427 119.600 -0.105 0.000 3.189 780 M HA 0.244 4.719 4.480 -0.008 0.000 0.365 780 M C 0.524 176.822 176.300 -0.003 0.000 1.447 780 M CA -0.532 54.591 55.300 -0.296 0.000 0.739 780 M CB 0.341 32.427 32.600 -0.857 0.000 1.411 780 M HN 0.094 nan 8.290 nan 0.000 0.494 781 Y N 1.999 122.266 120.300 -0.055 0.000 2.097 781 Y HA -0.296 4.249 4.550 -0.008 0.000 0.282 781 Y C 2.736 178.650 175.900 0.022 0.000 1.152 781 Y CA 2.030 60.139 58.100 0.016 0.000 1.136 781 Y CB 0.305 38.782 38.460 0.029 0.000 0.975 781 Y HN 0.725 nan 8.280 nan 0.000 0.498 782 S N -0.001 115.783 115.700 0.140 0.000 2.383 782 S HA -0.295 4.170 4.470 -0.008 0.000 0.229 782 S C 1.551 176.181 174.600 0.051 0.000 1.030 782 S CA 1.641 59.863 58.200 0.037 0.000 1.002 782 S CB -0.641 62.563 63.200 0.007 0.000 0.829 782 S HN 0.514 nan 8.310 nan 0.000 0.467 783 Q N 0.566 120.387 119.800 0.036 0.000 2.119 783 Q HA 0.074 4.410 4.340 -0.008 0.000 0.201 783 Q C 2.493 178.530 176.000 0.062 0.000 0.972 783 Q CA 1.624 57.438 55.803 0.018 0.000 0.847 783 Q CB -0.998 27.709 28.738 -0.052 0.000 0.903 783 Q HN 0.678 nan 8.270 nan 0.000 0.433 784 C N -0.654 118.715 119.300 0.115 0.000 2.425 784 C HA -0.065 4.390 4.460 -0.008 0.000 0.277 784 C C 2.565 177.645 174.990 0.151 0.000 1.280 784 C CA 0.445 59.561 59.018 0.163 0.000 1.744 784 C CB -0.724 27.172 27.740 0.261 0.000 1.989 784 C HN 0.343 nan 8.230 nan 0.000 0.491 785 V N 0.861 120.875 119.914 0.167 0.000 2.407 785 V HA -0.206 3.910 4.120 -0.008 0.000 0.248 785 V C 2.540 178.699 176.094 0.108 0.000 1.055 785 V CA 1.776 64.156 62.300 0.133 0.000 1.049 785 V CB -0.652 31.219 31.823 0.080 0.000 0.662 785 V HN 0.516 nan 8.190 nan 0.000 0.455 786 R N -0.627 119.920 120.500 0.078 0.000 2.115 786 R HA -0.048 4.287 4.340 -0.008 0.000 0.230 786 R C 2.270 178.627 176.300 0.095 0.000 1.111 786 R CA 1.397 57.539 56.100 0.071 0.000 0.976 786 R CB -0.306 30.013 30.300 0.033 0.000 0.870 786 R HN 0.451 nan 8.270 nan 0.000 0.445 787 M N -0.424 119.217 119.600 0.069 0.000 2.254 787 M HA -0.083 4.392 4.480 -0.008 0.000 0.265 787 M C 2.304 178.612 176.300 0.015 0.000 1.066 787 M CA 1.267 56.591 55.300 0.040 0.000 1.123 787 M CB -0.115 32.493 32.600 0.014 0.000 1.388 787 M HN 0.045 nan 8.290 nan 0.000 0.425 788 R N -0.744 119.776 120.500 0.034 0.000 2.148 788 R HA -0.159 4.176 4.340 -0.008 0.000 0.223 788 R C 2.058 178.340 176.300 -0.031 0.000 1.088 788 R CA 1.295 57.394 56.100 -0.001 0.000 0.985 788 R CB -0.119 30.205 30.300 0.039 0.000 0.880 788 R HN 0.381 nan 8.270 nan 0.000 0.451 789 H N 0.067 119.110 119.070 -0.045 0.000 2.326 789 H HA -0.132 4.419 4.556 -0.009 0.000 0.301 789 H C 1.844 177.079 175.328 -0.155 0.000 1.081 789 H CA 1.826 57.846 56.048 -0.046 0.000 1.334 789 H CB -0.088 29.709 29.762 0.057 0.000 1.385 789 H HN 0.170 nan 8.280 nan 0.000 0.504 790 L N -0.140 121.076 121.223 -0.011 0.000 2.042 790 L HA -0.178 4.157 4.340 -0.008 0.000 0.210 790 L C 2.545 179.196 176.870 -0.365 0.000 1.076 790 L CA 2.226 56.973 54.840 -0.156 0.000 0.749 790 L CB -1.360 40.675 42.059 -0.040 0.000 0.893 790 L HN 0.361 nan 8.230 nan 0.000 0.432 791 S N -1.171 114.412 115.700 -0.194 0.000 2.370 791 S HA -0.269 4.196 4.470 -0.008 0.000 0.226 791 S C 1.982 176.400 174.600 -0.304 0.000 1.033 791 S CA 1.702 59.856 58.200 -0.076 0.000 1.011 791 S CB -0.283 62.886 63.200 -0.051 0.000 0.852 791 S HN 0.713 nan 8.310 nan 0.000 0.457 792 Q N 0.160 119.605 119.800 -0.591 0.000 2.170 792 Q HA -0.081 4.254 4.340 -0.008 0.000 0.203 792 Q C 2.122 177.303 176.000 -1.365 0.000 0.976 792 Q CA 1.372 56.508 55.803 -1.112 0.000 0.858 792 Q CB -0.148 27.602 28.738 -1.646 0.000 0.907 792 Q HN 0.672 nan 8.270 nan 0.000 0.433 793 E N -0.138 119.486 120.200 -0.960 0.000 2.265 793 E HA -0.162 4.183 4.350 -0.008 0.000 0.196 793 E C 1.477 177.791 176.600 -0.476 0.000 0.996 793 E CA 0.598 56.692 56.400 -0.510 0.000 0.832 793 E CB -0.031 29.473 29.700 -0.326 0.000 0.756 793 E HN 0.310 nan 8.360 nan 0.000 0.491 794 F N 0.476 120.090 119.950 -0.560 0.000 2.171 794 F HA -0.075 4.447 4.527 -0.009 0.000 0.300 794 F C 2.427 177.637 175.800 -0.984 0.000 1.090 794 F CA 1.327 58.926 58.000 -0.670 0.000 1.293 794 F CB -0.764 37.733 39.000 -0.837 0.000 1.013 794 F HN 0.039 nan 8.300 nan 0.000 0.486 795 G N -1.098 107.096 108.800 -1.010 0.000 2.395 795 G HA2 -0.170 3.785 3.960 -0.008 0.000 0.214 795 G HA3 -0.170 3.785 3.960 -0.008 0.000 0.214 795 G C 1.417 176.249 174.900 -0.113 0.000 1.177 795 G CA 0.330 45.085 45.100 -0.575 0.000 0.794 795 G HN 0.226 nan 8.290 nan 0.000 0.532 796 W N 0.928 122.137 121.300 -0.153 0.000 2.338 796 W HA 0.101 4.756 4.660 -0.009 0.000 0.304 796 W C 2.233 178.715 176.519 -0.061 0.000 1.212 796 W CA 0.395 57.686 57.345 -0.090 0.000 1.264 796 W CB -1.019 28.374 29.460 -0.112 0.000 1.142 796 W HN 0.132 nan 8.180 nan 0.000 0.512 797 L N 0.132 121.440 121.223 0.141 0.000 2.591 797 L HA 0.037 4.373 4.340 -0.008 0.000 0.228 797 L C 0.701 177.627 176.870 0.095 0.000 1.133 797 L CA 0.327 55.228 54.840 0.101 0.000 0.880 797 L CB -0.820 41.279 42.059 0.068 0.000 1.033 797 L HN 0.009 nan 8.230 nan 0.000 0.450 798 Q N 0.770 120.616 119.800 0.078 0.000 2.451 798 Q HA -0.203 4.132 4.340 -0.008 0.000 0.305 798 Q C -0.245 175.847 176.000 0.154 0.000 1.345 798 Q CA 0.218 56.086 55.803 0.109 0.000 0.854 798 Q CB -1.252 27.556 28.738 0.116 0.000 1.162 798 Q HN 0.307 nan 8.270 nan 0.000 0.440 799 I N 1.643 122.324 120.570 0.184 0.000 2.668 799 I HA -0.013 4.152 4.170 -0.008 0.000 0.285 799 I C 1.660 177.983 176.117 0.343 0.000 1.168 799 I CA 0.933 62.404 61.300 0.285 0.000 1.424 799 I CB -0.006 38.274 38.000 0.466 0.000 1.377 799 I HN 0.251 nan 8.210 nan 0.000 0.560 800 T N 4.593 119.299 114.554 0.254 0.000 2.882 800 T HA 0.281 4.626 4.350 -0.008 0.000 0.287 800 T C -1.772 173.056 174.700 0.213 0.000 1.014 800 T CA -1.587 60.663 62.100 0.250 0.000 1.049 800 T CB 1.308 70.279 68.868 0.171 0.000 1.001 800 T HN 0.315 nan 8.240 nan 0.000 0.525 801 P HA -0.081 nan 4.420 nan 0.000 0.218 801 P C 1.458 178.786 177.300 0.048 0.000 1.148 801 P CA 0.988 64.173 63.100 0.142 0.000 0.822 801 P CB 0.053 31.901 31.700 0.247 0.000 0.784 802 Q N -0.468 119.384 119.800 0.086 0.000 2.123 802 Q HA -0.111 4.224 4.340 -0.008 0.000 0.199 802 Q C 2.031 178.076 176.000 0.075 0.000 0.966 802 Q CA 1.351 57.200 55.803 0.075 0.000 0.845 802 Q CB -0.754 28.040 28.738 0.093 0.000 0.907 802 Q HN 0.394 nan 8.270 nan 0.000 0.439 803 E N -0.372 119.886 120.200 0.096 0.000 2.106 803 E HA -0.165 4.180 4.350 -0.008 0.000 0.192 803 E C 1.572 178.230 176.600 0.097 0.000 0.984 803 E CA 0.825 57.296 56.400 0.117 0.000 0.806 803 E CB -0.206 29.584 29.700 0.149 0.000 0.750 803 E HN 0.300 nan 8.360 nan 0.000 0.458 804 F N 1.742 121.590 119.950 -0.171 0.000 2.095 804 F HA -0.212 4.310 4.527 -0.008 0.000 0.298 804 F C 1.860 177.579 175.800 -0.136 0.000 1.104 804 F CA 1.407 59.202 58.000 -0.343 0.000 1.232 804 F CB -0.327 37.842 39.000 -1.385 0.000 0.987 804 F HN -0.091 nan 8.300 nan 0.000 0.475 805 L N -0.658 120.325 121.223 -0.399 0.000 2.012 805 L HA -0.290 4.045 4.340 -0.008 0.000 0.210 805 L C 2.865 179.662 176.870 -0.123 0.000 1.073 805 L CA 1.571 56.202 54.840 -0.349 0.000 0.748 805 L CB -1.106 40.888 42.059 -0.109 0.000 0.891 805 L HN 0.423 nan 8.230 nan 0.000 0.431 806 C N 0.016 119.336 119.300 0.034 0.000 2.440 806 C HA -0.135 4.320 4.460 -0.008 0.000 0.278 806 C C 2.892 177.981 174.990 0.165 0.000 1.295 806 C CA 0.642 59.792 59.018 0.220 0.000 1.738 806 C CB -0.483 27.433 27.740 0.294 0.000 1.987 806 C HN 0.443 nan 8.230 nan 0.000 0.492 807 M N 0.231 119.865 119.600 0.056 0.000 2.132 807 M HA -0.139 4.336 4.480 -0.008 0.000 0.263 807 M C 2.281 178.462 176.300 -0.198 0.000 1.065 807 M CA 1.877 57.159 55.300 -0.029 0.000 1.122 807 M CB -0.517 32.115 32.600 0.053 0.000 1.365 807 M HN 0.351 nan 8.290 nan 0.000 0.411 808 K N 0.693 120.970 120.400 -0.206 0.000 2.097 808 K HA -0.114 4.201 4.320 -0.008 0.000 0.206 808 K C 1.947 178.541 176.600 -0.009 0.000 1.049 808 K CA 1.423 57.574 56.287 -0.226 0.000 0.933 808 K CB -0.084 32.188 32.500 -0.381 0.000 0.717 808 K HN 0.268 nan 8.250 nan 0.000 0.442 809 A N 1.164 124.074 122.820 0.150 0.000 1.902 809 A HA -0.128 4.187 4.320 -0.008 0.000 0.217 809 A C 2.076 179.657 177.584 -0.006 0.000 1.181 809 A CA 1.272 53.431 52.037 0.204 0.000 0.623 809 A CB -0.634 18.583 19.000 0.361 0.000 0.818 809 A HN 0.344 nan 8.150 nan 0.000 0.443 810 L N -0.608 120.687 121.223 0.120 0.000 2.191 810 L HA -0.144 4.191 4.340 -0.008 0.000 0.212 810 L C 2.326 179.217 176.870 0.035 0.000 1.103 810 L CA 0.696 55.637 54.840 0.169 0.000 0.769 810 L CB -0.334 41.851 42.059 0.210 0.000 0.908 810 L HN 0.394 nan 8.230 nan 0.000 0.438 811 L N -0.851 120.318 121.223 -0.089 0.000 2.275 811 L HA -0.200 4.135 4.340 -0.008 0.000 0.215 811 L C 2.340 179.148 176.870 -0.103 0.000 1.119 811 L CA 0.370 55.139 54.840 -0.119 0.000 0.790 811 L CB -0.227 41.706 42.059 -0.210 0.000 0.919 811 L HN 0.294 nan 8.230 nan 0.000 0.443 812 L N -0.850 120.229 121.223 -0.241 0.000 2.291 812 L HA -0.077 4.258 4.340 -0.008 0.000 0.214 812 L C 0.947 177.584 176.870 -0.388 0.000 1.120 812 L CA 1.640 56.250 54.840 -0.383 0.000 0.799 812 L CB -0.196 41.423 42.059 -0.733 0.000 0.925 812 L HN 0.032 nan 8.230 nan 0.000 0.446 813 F N -1.288 118.719 119.950 0.096 0.000 2.923 813 F HA 0.360 4.882 4.527 -0.008 0.000 0.314 813 F C 1.428 177.375 175.800 0.245 0.000 1.196 813 F CA -0.252 57.856 58.000 0.181 0.000 1.320 813 F CB -0.481 38.380 39.000 -0.232 0.000 0.953 813 F HN -0.087 nan 8.300 nan 0.000 0.505 814 S N 0.526 116.370 115.700 0.240 0.000 2.629 814 S HA 0.387 4.852 4.470 -0.008 0.000 0.236 814 S C 0.091 174.702 174.600 0.018 0.000 1.010 814 S CA -0.111 58.145 58.200 0.092 0.000 0.981 814 S CB 0.352 63.543 63.200 -0.015 0.000 0.919 814 S HN 0.355 nan 8.310 nan 0.000 0.514 815 I N 2.137 122.757 120.570 0.083 0.000 2.611 815 I HA 0.510 4.675 4.170 -0.008 0.000 0.287 815 I C -1.773 174.322 176.117 -0.037 0.000 1.184 815 I CA -0.979 60.312 61.300 -0.016 0.000 1.054 815 I CB 1.242 39.234 38.000 -0.014 0.000 1.257 815 I HN 0.169 nan 8.210 nan 0.000 0.435 816 I N 5.183 125.651 120.570 -0.170 0.000 3.191 816 I HA 0.741 4.906 4.170 -0.008 0.000 0.313 816 I C -2.876 173.051 176.117 -0.317 0.000 1.193 816 I CA -2.404 58.741 61.300 -0.258 0.000 0.968 816 I CB 2.313 40.084 38.000 -0.382 0.000 1.262 816 I HN 0.224 nan 8.210 nan 0.000 0.456 817 P HA 0.040 nan 4.420 nan 0.000 0.276 817 P C 0.967 178.164 177.300 -0.171 0.000 1.230 817 P CA -0.221 62.727 63.100 -0.254 0.000 0.776 817 P CB 1.775 33.374 31.700 -0.169 0.000 0.888 818 V N -0.112 119.715 119.914 -0.144 0.000 2.594 818 V HA -0.148 3.967 4.120 -0.008 0.000 0.253 818 V C 1.198 177.241 176.094 -0.085 0.000 1.069 818 V CA 1.765 64.004 62.300 -0.102 0.000 1.082 818 V CB -1.362 30.411 31.823 -0.083 0.000 0.680 818 V HN 0.286 nan 8.190 nan 0.000 0.469 819 D N 1.415 121.764 120.400 -0.084 0.000 2.349 819 D HA 0.351 4.987 4.640 -0.008 0.000 0.224 819 D C 1.192 177.449 176.300 -0.071 0.000 1.029 819 D CA 1.256 55.216 54.000 -0.067 0.000 0.879 819 D CB 0.033 40.799 40.800 -0.057 0.000 0.906 819 D HN 0.906 nan 8.370 nan 0.000 0.528 820 G N 0.110 108.857 108.800 -0.089 0.000 2.705 820 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.686 820 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.686 820 G C -0.369 174.474 174.900 -0.095 0.000 1.285 820 G CA -0.805 44.237 45.100 -0.097 0.000 0.800 820 G HN 0.192 nan 8.290 nan 0.000 0.611 821 L N 0.754 121.909 121.223 -0.113 0.000 2.479 821 L HA 0.415 4.750 4.340 -0.008 0.000 0.249 821 L C 2.057 178.872 176.870 -0.092 0.000 1.178 821 L CA -0.647 54.136 54.840 -0.094 0.000 0.811 821 L CB 0.516 42.509 42.059 -0.110 0.000 1.187 821 L HN 0.725 nan 8.230 nan 0.000 0.480 822 K N 0.486 120.813 120.400 -0.122 0.000 2.009 822 K HA -0.136 4.179 4.320 -0.008 0.000 0.210 822 K C 0.731 177.261 176.600 -0.117 0.000 1.049 822 K CA 1.481 57.646 56.287 -0.204 0.000 0.929 822 K CB -0.061 32.125 32.500 -0.523 0.000 0.714 822 K HN 0.380 nan 8.250 nan 0.000 0.440 823 N N 0.197 118.874 118.700 -0.038 0.000 2.804 823 N HA 0.024 4.759 4.740 -0.008 0.000 0.251 823 N C -0.031 175.477 175.510 -0.004 0.000 1.250 823 N CA -0.003 53.016 53.050 -0.051 0.000 0.820 823 N CB 1.124 39.617 38.487 0.009 0.000 1.156 823 N HN 0.006 nan 8.380 nan 0.000 0.512 824 Q N 2.218 121.996 119.800 -0.036 0.000 2.135 824 Q HA -0.054 4.281 4.340 -0.008 0.000 0.204 824 Q C 1.185 177.232 176.000 0.078 0.000 0.981 824 Q CA 1.832 57.645 55.803 0.017 0.000 0.856 824 Q CB 0.250 28.968 28.738 -0.033 0.000 0.902 824 Q HN 0.454 nan 8.270 nan 0.000 0.425 825 K N -0.860 119.515 120.400 -0.041 0.000 2.063 825 K HA -0.140 4.175 4.320 -0.008 0.000 0.208 825 K C 1.838 178.489 176.600 0.085 0.000 1.048 825 K CA 1.354 57.618 56.287 -0.038 0.000 0.928 825 K CB -0.259 32.139 32.500 -0.170 0.000 0.713 825 K HN 0.195 nan 8.250 nan 0.000 0.442 826 F N 0.226 120.213 119.950 0.061 0.000 2.171 826 F HA -0.137 4.385 4.527 -0.008 0.000 0.300 826 F C 2.156 177.972 175.800 0.027 0.000 1.090 826 F CA 0.487 58.505 58.000 0.031 0.000 1.293 826 F CB -0.922 38.096 39.000 0.030 0.000 1.013 826 F HN -0.027 nan 8.300 nan 0.000 0.486 827 F N 1.411 121.444 119.950 0.138 0.000 2.113 827 F HA -0.197 4.325 4.527 -0.008 0.000 0.297 827 F C 2.148 177.943 175.800 -0.009 0.000 1.103 827 F CA 1.730 59.756 58.000 0.044 0.000 1.248 827 F CB -0.510 38.531 39.000 0.068 0.000 0.999 827 F HN -0.148 nan 8.300 nan 0.000 0.475 828 D N 0.352 120.897 120.400 0.242 0.000 2.123 828 D HA -0.218 4.417 4.640 -0.008 0.000 0.196 828 D C 2.214 178.487 176.300 -0.044 0.000 0.992 828 D CA 1.438 55.502 54.000 0.106 0.000 0.833 828 D CB -0.564 40.311 40.800 0.126 0.000 0.954 828 D HN 0.458 nan 8.370 nan 0.000 0.455 829 E N 0.405 120.601 120.200 -0.008 0.000 2.072 829 E HA -0.151 4.194 4.350 -0.008 0.000 0.191 829 E C 2.180 178.709 176.600 -0.119 0.000 0.985 829 E CA 0.405 56.788 56.400 -0.027 0.000 0.801 829 E CB -0.145 29.586 29.700 0.052 0.000 0.750 829 E HN 0.153 nan 8.360 nan 0.000 0.452 830 L N 1.710 122.804 121.223 -0.214 0.000 2.027 830 L HA -0.134 4.201 4.340 -0.008 0.000 0.206 830 L C 2.721 179.333 176.870 -0.430 0.000 1.074 830 L CA 1.847 56.490 54.840 -0.328 0.000 0.745 830 L CB -0.609 41.153 42.059 -0.496 0.000 0.898 830 L HN 0.027 nan 8.230 nan 0.000 0.433 831 R N -1.124 118.986 120.500 -0.650 0.000 2.091 831 R HA -0.233 4.102 4.340 -0.008 0.000 0.238 831 R C 2.229 178.456 176.300 -0.122 0.000 1.136 831 R CA 2.042 57.850 56.100 -0.486 0.000 0.959 831 R CB -0.368 29.647 30.300 -0.475 0.000 0.856 831 R HN 0.355 nan 8.270 nan 0.000 0.437 832 M N 1.443 120.981 119.600 -0.105 0.000 2.159 832 M HA -0.112 4.363 4.480 -0.008 0.000 0.263 832 M C 1.333 177.605 176.300 -0.048 0.000 1.063 832 M CA 1.641 56.921 55.300 -0.033 0.000 1.110 832 M CB -0.451 32.129 32.600 -0.034 0.000 1.374 832 M HN 0.140 nan 8.290 nan 0.000 0.411 833 N N -1.029 117.616 118.700 -0.090 0.000 2.244 833 N HA -0.139 4.596 4.740 -0.008 0.000 0.183 833 N C 1.602 176.955 175.510 -0.261 0.000 1.016 833 N CA 1.355 54.300 53.050 -0.174 0.000 0.866 833 N CB -0.473 37.892 38.487 -0.203 0.000 0.980 833 N HN 0.472 nan 8.380 nan 0.000 0.430 834 Y N 1.185 121.379 120.300 -0.177 0.000 2.314 834 Y HA 0.094 4.639 4.550 -0.008 0.000 0.293 834 Y C 2.242 178.127 175.900 -0.026 0.000 1.129 834 Y CA 0.511 58.555 58.100 -0.093 0.000 1.201 834 Y CB -0.198 38.305 38.460 0.073 0.000 0.999 834 Y HN 0.003 nan 8.280 nan 0.000 0.541 835 I N -0.160 120.498 120.570 0.146 0.000 2.315 835 I HA -0.294 3.871 4.170 -0.008 0.000 0.248 835 I C 2.482 178.632 176.117 0.056 0.000 1.117 835 I CA 1.328 62.735 61.300 0.178 0.000 1.404 835 I CB -0.293 37.844 38.000 0.228 0.000 1.071 835 I HN 0.111 nan 8.210 nan 0.000 0.419 836 K N 0.898 121.268 120.400 -0.050 0.000 2.057 836 K HA -0.206 4.109 4.320 -0.008 0.000 0.207 836 K C 1.972 178.476 176.600 -0.160 0.000 1.049 836 K CA 1.349 57.569 56.287 -0.112 0.000 0.931 836 K CB 0.105 32.517 32.500 -0.148 0.000 0.714 836 K HN 0.162 nan 8.250 nan 0.000 0.440 837 E N 0.848 120.875 120.200 -0.289 0.000 2.150 837 E HA -0.173 4.172 4.350 -0.008 0.000 0.193 837 E C 1.933 178.471 176.600 -0.103 0.000 0.985 837 E CA 0.609 56.776 56.400 -0.388 0.000 0.814 837 E CB -0.204 28.851 29.700 -1.076 0.000 0.752 837 E HN 0.243 nan 8.360 nan 0.000 0.466 838 L N 1.659 122.888 121.223 0.009 0.000 2.093 838 L HA -0.131 4.204 4.340 -0.008 0.000 0.208 838 L C 1.509 178.446 176.870 0.111 0.000 1.085 838 L CA 1.734 56.646 54.840 0.120 0.000 0.755 838 L CB -0.374 41.799 42.059 0.190 0.000 0.904 838 L HN -0.100 nan 8.230 nan 0.000 0.435 839 D N -0.341 120.096 120.400 0.061 0.000 2.097 839 D HA -0.181 4.454 4.640 -0.008 0.000 0.195 839 D C 2.296 178.604 176.300 0.013 0.000 0.989 839 D CA 1.272 55.283 54.000 0.018 0.000 0.827 839 D CB -0.065 40.694 40.800 -0.069 0.000 0.966 839 D HN 0.373 nan 8.370 nan 0.000 0.456 840 R N 0.166 120.659 120.500 -0.011 0.000 2.096 840 R HA -0.017 4.318 4.340 -0.008 0.000 0.235 840 R C 2.552 178.872 176.300 0.033 0.000 1.127 840 R CA 0.629 56.726 56.100 -0.006 0.000 0.968 840 R CB -0.208 30.070 30.300 -0.038 0.000 0.861 840 R HN 0.253 nan 8.270 nan 0.000 0.440 841 I N 0.497 121.103 120.570 0.060 0.000 2.315 841 I HA -0.245 3.920 4.170 -0.008 0.000 0.248 841 I C 2.154 178.323 176.117 0.087 0.000 1.117 841 I CA 1.235 62.589 61.300 0.089 0.000 1.404 841 I CB -0.122 37.951 38.000 0.122 0.000 1.071 841 I HN 0.130 nan 8.210 nan 0.000 0.419 842 I N 0.674 121.300 120.570 0.092 0.000 2.315 842 I HA -0.209 3.957 4.170 -0.008 0.000 0.248 842 I C 2.535 178.695 176.117 0.072 0.000 1.117 842 I CA 1.126 62.484 61.300 0.097 0.000 1.404 842 I CB -0.312 37.765 38.000 0.128 0.000 1.071 842 I HN 0.145 nan 8.210 nan 0.000 0.419 843 A N -0.548 122.303 122.820 0.052 0.000 2.208 843 A HA -0.146 4.169 4.320 -0.008 0.000 0.209 843 A C 2.373 179.978 177.584 0.036 0.000 1.161 843 A CA 0.679 52.738 52.037 0.036 0.000 0.782 843 A CB -0.937 18.072 19.000 0.016 0.000 0.816 843 A HN 0.600 nan 8.150 nan 0.000 0.477 844 C N -0.130 119.196 119.300 0.044 0.000 2.359 844 C HA -0.148 4.307 4.460 -0.008 0.000 0.279 844 C C 2.013 177.027 174.990 0.040 0.000 1.191 844 C CA 1.831 60.875 59.018 0.043 0.000 1.764 844 C CB -0.593 27.179 27.740 0.054 0.000 2.026 844 C HN 0.463 nan 8.230 nan 0.000 0.442 845 K N 0.351 120.778 120.400 0.046 0.000 2.498 845 K HA 0.305 4.620 4.320 -0.008 0.000 0.207 845 K C -0.131 176.493 176.600 0.041 0.000 1.033 845 K CA 0.195 56.507 56.287 0.042 0.000 1.138 845 K CB -0.104 32.425 32.500 0.047 0.000 0.860 845 K HN 0.540 nan 8.250 nan 0.000 0.490 846 R N 0.145 120.669 120.500 0.039 0.000 2.388 846 R HA 0.229 4.564 4.340 -0.008 0.000 0.314 846 R C 0.131 176.448 176.300 0.028 0.000 0.959 846 R CA -0.525 55.597 56.100 0.037 0.000 0.851 846 R CB 1.213 31.540 30.300 0.045 0.000 1.168 846 R HN -0.215 nan 8.270 nan 0.000 0.472 847 K N 0.388 120.802 120.400 0.024 0.000 2.379 847 K HA 0.095 4.410 4.320 -0.008 0.000 0.194 847 K C 0.359 176.969 176.600 0.016 0.000 1.031 847 K CA 0.264 56.561 56.287 0.018 0.000 1.037 847 K CB 0.188 32.698 32.500 0.016 0.000 0.824 847 K HN 0.286 nan 8.250 nan 0.000 0.516 848 N N 1.117 119.829 118.700 0.019 0.000 2.422 848 N HA 0.088 4.824 4.740 -0.008 0.000 0.266 848 N C -2.018 173.504 175.510 0.019 0.000 1.007 848 N CA -1.809 51.251 53.050 0.018 0.000 0.941 848 N CB 1.444 39.943 38.487 0.020 0.000 1.115 848 N HN -0.105 nan 8.380 nan 0.000 0.492 849 P HA -0.078 nan 4.420 nan 0.000 0.220 849 P C 0.925 178.236 177.300 0.018 0.000 1.148 849 P CA 1.180 64.286 63.100 0.011 0.000 0.803 849 P CB 0.398 32.099 31.700 0.003 0.000 0.782 850 T N 0.222 114.787 114.554 0.019 0.000 2.857 850 T HA -0.075 4.270 4.350 -0.008 0.000 0.266 850 T C 2.125 176.846 174.700 0.035 0.000 1.048 850 T CA 1.871 63.984 62.100 0.022 0.000 1.139 850 T CB -0.579 68.297 68.868 0.013 0.000 0.874 850 T HN 0.325 nan 8.240 nan 0.000 0.455 851 S N 0.542 116.264 115.700 0.037 0.000 2.406 851 S HA -0.092 4.373 4.470 -0.008 0.000 0.228 851 S C 2.315 176.957 174.600 0.069 0.000 1.020 851 S CA 0.684 58.913 58.200 0.049 0.000 0.965 851 S CB -1.080 62.146 63.200 0.044 0.000 0.798 851 S HN 0.552 nan 8.310 nan 0.000 0.488 852 C N 2.528 121.866 119.300 0.064 0.000 2.462 852 C HA 0.001 4.456 4.460 -0.008 0.000 0.278 852 C C 3.485 178.548 174.990 0.122 0.000 1.253 852 C CA 1.060 60.126 59.018 0.080 0.000 1.713 852 C CB -1.441 26.326 27.740 0.046 0.000 2.049 852 C HN 0.830 nan 8.230 nan 0.000 0.477 853 S N 1.261 117.021 115.700 0.100 0.000 2.382 853 S HA -0.255 4.210 4.470 -0.008 0.000 0.228 853 S C 1.938 176.665 174.600 0.211 0.000 1.027 853 S CA 1.503 59.791 58.200 0.147 0.000 0.991 853 S CB -0.669 62.584 63.200 0.088 0.000 0.823 853 S HN 0.684 nan 8.310 nan 0.000 0.469 854 R N 1.181 121.765 120.500 0.140 0.000 2.081 854 R HA -0.069 4.267 4.340 -0.008 0.000 0.235 854 R C 2.613 179.031 176.300 0.196 0.000 1.131 854 R CA 1.523 57.704 56.100 0.135 0.000 0.960 854 R CB -0.224 30.120 30.300 0.074 0.000 0.856 854 R HN 0.360 nan 8.270 nan 0.000 0.436 855 R N 0.015 120.619 120.500 0.174 0.000 2.075 855 R HA -0.121 4.214 4.340 -0.008 0.000 0.232 855 R C 1.950 178.357 176.300 0.178 0.000 1.126 855 R CA 1.598 57.794 56.100 0.161 0.000 0.963 855 R CB -1.010 29.374 30.300 0.140 0.000 0.858 855 R HN 0.277 nan 8.270 nan 0.000 0.435 856 F N -0.098 119.900 119.950 0.079 0.000 2.161 856 F HA -0.213 4.309 4.527 -0.008 0.000 0.300 856 F C 1.880 177.719 175.800 0.065 0.000 1.089 856 F CA 1.701 59.724 58.000 0.038 0.000 1.282 856 F CB -0.623 38.395 39.000 0.030 0.000 1.010 856 F HN 0.169 nan 8.300 nan 0.000 0.485 857 Y N 1.099 121.460 120.300 0.101 0.000 2.145 857 Y HA -0.281 4.264 4.550 -0.008 0.000 0.286 857 Y C 2.506 178.385 175.900 -0.034 0.000 1.145 857 Y CA 2.291 60.434 58.100 0.072 0.000 1.148 857 Y CB -0.679 37.849 38.460 0.112 0.000 0.981 857 Y HN 0.189 nan 8.280 nan 0.000 0.507 858 Q N -0.162 119.694 119.800 0.095 0.000 2.050 858 Q HA -0.193 4.142 4.340 -0.008 0.000 0.202 858 Q C 2.315 178.249 176.000 -0.110 0.000 0.980 858 Q CA 2.053 57.858 55.803 0.003 0.000 0.840 858 Q CB -0.286 28.503 28.738 0.085 0.000 0.898 858 Q HN 0.513 nan 8.270 nan 0.000 0.424 859 L N 0.376 121.516 121.223 -0.138 0.000 2.093 859 L HA -0.139 4.196 4.340 -0.008 0.000 0.208 859 L C 2.684 179.358 176.870 -0.326 0.000 1.085 859 L CA 1.558 56.292 54.840 -0.176 0.000 0.755 859 L CB -1.003 40.965 42.059 -0.152 0.000 0.904 859 L HN 0.420 nan 8.230 nan 0.000 0.435 860 T N -3.444 110.768 114.554 -0.570 0.000 2.904 860 T HA -0.100 4.245 4.350 -0.008 0.000 0.267 860 T C 1.939 176.524 174.700 -0.192 0.000 1.059 860 T CA 0.459 62.151 62.100 -0.681 0.000 1.137 860 T CB -0.086 68.099 68.868 -1.139 0.000 0.879 860 T HN 0.069 nan 8.240 nan 0.000 0.467 861 K N 0.811 121.075 120.400 -0.227 0.000 2.057 861 K HA 0.111 4.427 4.320 -0.008 0.000 0.206 861 K C 2.224 178.779 176.600 -0.076 0.000 1.050 861 K CA 0.739 56.894 56.287 -0.219 0.000 0.935 861 K CB -0.817 31.422 32.500 -0.436 0.000 0.715 861 K HN 0.319 nan 8.250 nan 0.000 0.439 862 L N 1.387 122.563 121.223 -0.079 0.000 2.017 862 L HA -0.109 4.226 4.340 -0.008 0.000 0.208 862 L C 2.151 179.033 176.870 0.019 0.000 1.073 862 L CA 1.377 56.207 54.840 -0.016 0.000 0.745 862 L CB -0.533 41.521 42.059 -0.008 0.000 0.894 862 L HN 0.067 nan 8.230 nan 0.000 0.432 863 L N -0.697 120.513 121.223 -0.023 0.000 2.012 863 L HA -0.244 4.091 4.340 -0.008 0.000 0.210 863 L C 2.264 179.162 176.870 0.048 0.000 1.073 863 L CA 1.454 56.273 54.840 -0.035 0.000 0.748 863 L CB -0.796 41.245 42.059 -0.030 0.000 0.891 863 L HN 0.280 nan 8.230 nan 0.000 0.431 864 D N -0.475 120.012 120.400 0.144 0.000 2.149 864 D HA -0.176 4.459 4.640 -0.008 0.000 0.198 864 D C 2.378 178.795 176.300 0.195 0.000 0.990 864 D CA 1.672 55.815 54.000 0.237 0.000 0.839 864 D CB -0.158 40.868 40.800 0.377 0.000 0.948 864 D HN 0.340 nan 8.370 nan 0.000 0.460 865 S N -0.211 115.564 115.700 0.124 0.000 2.442 865 S HA -0.111 4.354 4.470 -0.008 0.000 0.236 865 S C 2.087 176.743 174.600 0.094 0.000 1.007 865 S CA 0.727 58.989 58.200 0.105 0.000 0.965 865 S CB -0.435 62.812 63.200 0.079 0.000 0.773 865 S HN 0.092 nan 8.310 nan 0.000 0.504 866 V N 1.679 121.638 119.914 0.076 0.000 2.427 866 V HA -0.118 3.997 4.120 -0.008 0.000 0.248 866 V C 2.963 179.071 176.094 0.023 0.000 1.051 866 V CA 1.613 63.949 62.300 0.061 0.000 1.048 866 V CB -0.749 31.095 31.823 0.035 0.000 0.666 866 V HN 0.470 nan 8.190 nan 0.000 0.456 867 Q N -0.306 119.504 119.800 0.015 0.000 2.050 867 Q HA -0.160 4.175 4.340 -0.008 0.000 0.202 867 Q C 0.329 176.370 176.000 0.068 0.000 0.980 867 Q CA 2.008 57.808 55.803 -0.005 0.000 0.840 867 Q CB -1.985 26.672 28.738 -0.135 0.000 0.898 867 Q HN 0.510 nan 8.270 nan 0.000 0.424 868 P HA -0.082 nan 4.420 nan 0.000 0.217 868 P C 1.430 178.759 177.300 0.048 0.000 1.150 868 P CA 0.993 64.154 63.100 0.102 0.000 0.832 868 P CB -0.119 31.639 31.700 0.097 0.000 0.787 869 I N -0.656 119.932 120.570 0.031 0.000 2.202 869 I HA -0.230 3.935 4.170 -0.008 0.000 0.242 869 I C 2.332 178.418 176.117 -0.051 0.000 1.091 869 I CA 1.430 62.734 61.300 0.007 0.000 1.368 869 I CB -0.948 37.066 38.000 0.022 0.000 1.058 869 I HN -0.089 nan 8.210 nan 0.000 0.410 870 A N 1.077 123.835 122.820 -0.104 0.000 1.908 870 A HA -0.286 4.029 4.320 -0.008 0.000 0.218 870 A C 2.344 179.709 177.584 -0.365 0.000 1.181 870 A CA 2.205 54.058 52.037 -0.306 0.000 0.627 870 A CB -0.628 18.189 19.000 -0.305 0.000 0.818 870 A HN 0.347 nan 8.150 nan 0.000 0.445 871 R N 0.318 120.771 120.500 -0.078 0.000 2.083 871 R HA -0.147 4.188 4.340 -0.008 0.000 0.237 871 R C 1.931 178.282 176.300 0.085 0.000 1.137 871 R CA 2.189 58.339 56.100 0.084 0.000 0.951 871 R CB -0.555 29.808 30.300 0.105 0.000 0.851 871 R HN 0.675 nan 8.270 nan 0.000 0.434 872 E N -0.020 120.211 120.200 0.051 0.000 2.110 872 E HA -0.170 4.175 4.350 -0.008 0.000 0.193 872 E C 1.982 178.659 176.600 0.127 0.000 0.988 872 E CA 1.461 57.914 56.400 0.089 0.000 0.804 872 E CB -0.114 29.620 29.700 0.058 0.000 0.745 872 E HN 0.377 nan 8.360 nan 0.000 0.458 873 L N -0.248 121.001 121.223 0.043 0.000 2.156 873 L HA -0.128 4.207 4.340 -0.008 0.000 0.208 873 L C 2.211 179.198 176.870 0.195 0.000 1.095 873 L CA 0.999 55.893 54.840 0.091 0.000 0.770 873 L CB -0.433 41.602 42.059 -0.040 0.000 0.914 873 L HN 0.205 nan 8.230 nan 0.000 0.439 874 H N -1.088 118.052 119.070 0.118 0.000 2.353 874 H HA -0.227 4.324 4.556 -0.008 0.000 0.300 874 H C 2.356 177.814 175.328 0.216 0.000 1.090 874 H CA 1.263 57.388 56.048 0.128 0.000 1.327 874 H CB 0.253 30.038 29.762 0.038 0.000 1.383 874 H HN 0.192 nan 8.280 nan 0.000 0.508 875 Q N 0.473 120.471 119.800 0.330 0.000 2.050 875 Q HA -0.159 4.176 4.340 -0.008 0.000 0.202 875 Q C 2.022 178.241 176.000 0.366 0.000 0.980 875 Q CA 1.573 57.558 55.803 0.304 0.000 0.840 875 Q CB -0.462 28.413 28.738 0.228 0.000 0.898 875 Q HN 0.483 nan 8.270 nan 0.000 0.424 876 F N -0.197 119.881 119.950 0.214 0.000 2.102 876 F HA -0.191 4.331 4.527 -0.009 0.000 0.298 876 F C 2.326 178.276 175.800 0.251 0.000 1.105 876 F CA 1.985 60.109 58.000 0.206 0.000 1.239 876 F CB -0.633 38.469 39.000 0.171 0.000 0.991 876 F HN 0.141 nan 8.300 nan 0.000 0.474 877 T N -0.385 114.423 114.554 0.423 0.000 2.904 877 T HA -0.200 4.145 4.350 -0.008 0.000 0.267 877 T C 1.777 176.636 174.700 0.264 0.000 1.059 877 T CA 1.383 63.715 62.100 0.388 0.000 1.137 877 T CB -0.673 68.507 68.868 0.521 0.000 0.879 877 T HN 0.356 nan 8.240 nan 0.000 0.467 878 F N 2.218 122.254 119.950 0.144 0.000 2.075 878 F HA -0.059 4.463 4.527 -0.008 0.000 0.297 878 F C 1.955 177.747 175.800 -0.014 0.000 1.113 878 F CA 1.772 59.804 58.000 0.054 0.000 1.218 878 F CB -0.514 38.529 39.000 0.071 0.000 0.984 878 F HN 0.119 nan 8.300 nan 0.000 0.472 879 D N 0.523 120.887 120.400 -0.061 0.000 2.149 879 D HA -0.178 4.457 4.640 -0.008 0.000 0.198 879 D C 2.244 178.400 176.300 -0.240 0.000 0.990 879 D CA 1.392 55.275 54.000 -0.195 0.000 0.839 879 D CB -0.639 40.133 40.800 -0.047 0.000 0.948 879 D HN 0.342 nan 8.370 nan 0.000 0.460 880 L N 0.547 121.652 121.223 -0.197 0.000 2.093 880 L HA -0.069 4.266 4.340 -0.008 0.000 0.208 880 L C 2.061 178.900 176.870 -0.053 0.000 1.085 880 L CA 1.132 55.930 54.840 -0.070 0.000 0.755 880 L CB -0.617 41.457 42.059 0.025 0.000 0.904 880 L HN -0.004 nan 8.230 nan 0.000 0.435 881 L N -0.664 120.356 121.223 -0.338 0.000 2.046 881 L HA -0.175 4.160 4.340 -0.008 0.000 0.208 881 L C 2.308 178.909 176.870 -0.450 0.000 1.077 881 L CA 1.711 56.073 54.840 -0.796 0.000 0.747 881 L CB -0.649 40.847 42.059 -0.938 0.000 0.896 881 L HN 0.215 nan 8.230 nan 0.000 0.432 882 I N 0.575 120.880 120.570 -0.441 0.000 2.361 882 I HA -0.251 3.914 4.170 -0.008 0.000 0.251 882 I C 2.031 178.102 176.117 -0.077 0.000 1.133 882 I CA 1.740 62.843 61.300 -0.329 0.000 1.413 882 I CB -1.194 36.538 38.000 -0.446 0.000 1.073 882 I HN 0.565 nan 8.210 nan 0.000 0.424 883 K N 0.271 120.656 120.400 -0.025 0.000 2.414 883 K HA 0.173 4.488 4.320 -0.008 0.000 0.204 883 K C 1.557 178.266 176.600 0.182 0.000 1.026 883 K CA 0.409 56.755 56.287 0.097 0.000 1.108 883 K CB 0.062 32.555 32.500 -0.011 0.000 0.855 883 K HN 0.111 nan 8.250 nan 0.000 0.517 884 S N 1.948 117.769 115.700 0.202 0.000 2.374 884 S HA -0.303 4.162 4.470 -0.008 0.000 0.227 884 S C 2.029 176.784 174.600 0.259 0.000 1.037 884 S CA 1.586 59.933 58.200 0.244 0.000 1.024 884 S CB -1.141 62.209 63.200 0.249 0.000 0.861 884 S HN 0.809 nan 8.310 nan 0.000 0.456 885 H N -0.012 119.075 119.070 0.028 0.000 2.421 885 H HA 0.145 4.696 4.556 -0.008 0.000 0.298 885 H C 1.981 177.326 175.328 0.029 0.000 1.087 885 H CA 0.999 57.062 56.048 0.025 0.000 1.330 885 H CB -0.297 29.466 29.762 0.003 0.000 1.388 885 H HN 0.273 nan 8.280 nan 0.000 0.526 886 M N 1.684 121.128 119.600 -0.260 0.000 2.349 886 M HA 0.004 4.479 4.480 -0.008 0.000 0.266 886 M C 1.758 178.032 176.300 -0.043 0.000 1.076 886 M CA 0.764 55.925 55.300 -0.231 0.000 1.126 886 M CB 0.065 32.484 32.600 -0.302 0.000 1.392 886 M HN 0.476 nan 8.290 nan 0.000 0.440 887 V N -3.744 116.199 119.914 0.048 0.000 3.319 887 V HA 0.314 4.429 4.120 -0.008 0.000 0.317 887 V C 0.589 176.770 176.094 0.144 0.000 1.411 887 V CA -0.170 62.212 62.300 0.136 0.000 1.112 887 V CB -0.350 31.637 31.823 0.274 0.000 1.031 887 V HN 0.426 nan 8.190 nan 0.000 0.448 888 S N -0.499 115.259 115.700 0.098 0.000 3.682 888 S HA -0.131 4.334 4.470 -0.008 0.000 0.354 888 S C 0.146 174.774 174.600 0.047 0.000 1.034 888 S CA 0.781 59.025 58.200 0.073 0.000 1.084 888 S CB -1.726 61.508 63.200 0.057 0.000 0.903 888 S HN 0.734 nan 8.310 nan 0.000 0.470 889 V N 1.921 121.876 119.914 0.069 0.000 2.398 889 V HA 0.356 4.471 4.120 -0.008 0.000 0.286 889 V C 0.139 176.266 176.094 0.055 0.000 1.026 889 V CA -0.812 61.483 62.300 -0.009 0.000 0.868 889 V CB 1.762 33.564 31.823 -0.036 0.000 0.982 889 V HN 0.278 nan 8.190 nan 0.000 0.443 890 D N 4.147 124.519 120.400 -0.047 0.000 2.225 890 D HA 0.435 5.070 4.640 -0.008 0.000 0.248 890 D C -0.728 175.514 176.300 -0.097 0.000 1.096 890 D CA 0.181 54.182 54.000 0.002 0.000 0.863 890 D CB 1.320 42.105 40.800 -0.024 0.000 1.156 890 D HN 0.261 nan 8.370 nan 0.000 0.450 891 F N 2.199 122.136 119.950 -0.021 0.000 2.449 891 F HA 0.332 4.854 4.527 -0.008 0.000 0.342 891 F C -1.723 174.062 175.800 -0.025 0.000 1.127 891 F CA -1.857 56.130 58.000 -0.021 0.000 0.975 891 F CB 1.514 40.505 39.000 -0.016 0.000 1.146 891 F HN 0.052 nan 8.300 nan 0.000 0.444 892 P HA 0.073 nan 4.420 nan 0.000 0.273 892 P C 0.945 178.279 177.300 0.057 0.000 1.250 892 P CA -0.294 62.833 63.100 0.045 0.000 0.793 892 P CB 0.742 32.441 31.700 -0.001 0.000 1.011 893 E N 0.167 120.380 120.200 0.023 0.000 2.035 893 E HA -0.258 4.087 4.350 -0.008 0.000 0.204 893 E C 1.608 178.206 176.600 -0.003 0.000 1.025 893 E CA 1.714 58.120 56.400 0.010 0.000 0.835 893 E CB -0.242 29.457 29.700 -0.002 0.000 0.764 893 E HN 0.211 nan 8.360 nan 0.000 0.457 894 M N -0.137 119.447 119.600 -0.027 0.000 2.117 894 M HA -0.155 4.320 4.480 -0.008 0.000 0.262 894 M C 2.307 178.557 176.300 -0.084 0.000 1.065 894 M CA 1.335 56.597 55.300 -0.063 0.000 1.114 894 M CB -0.867 31.678 32.600 -0.091 0.000 1.361 894 M HN 0.308 nan 8.290 nan 0.000 0.408 895 M N -0.327 119.238 119.600 -0.059 0.000 2.117 895 M HA -0.110 4.365 4.480 -0.008 0.000 0.262 895 M C 2.359 178.709 176.300 0.084 0.000 1.065 895 M CA 1.809 57.094 55.300 -0.024 0.000 1.114 895 M CB -1.484 31.163 32.600 0.078 0.000 1.361 895 M HN 0.303 nan 8.290 nan 0.000 0.408 896 A N -0.229 122.649 122.820 0.098 0.000 1.902 896 A HA -0.206 4.109 4.320 -0.008 0.000 0.217 896 A C 2.139 179.720 177.584 -0.004 0.000 1.181 896 A CA 1.977 54.027 52.037 0.022 0.000 0.623 896 A CB -0.756 18.251 19.000 0.012 0.000 0.818 896 A HN 0.608 nan 8.150 nan 0.000 0.443 897 E N -0.134 120.065 120.200 -0.001 0.000 2.028 897 E HA -0.163 4.182 4.350 -0.008 0.000 0.191 897 E C 1.918 178.531 176.600 0.021 0.000 0.988 897 E CA 1.344 57.743 56.400 -0.000 0.000 0.799 897 E CB -0.232 29.460 29.700 -0.012 0.000 0.755 897 E HN 0.639 nan 8.360 nan 0.000 0.447 898 I N 0.895 121.470 120.570 0.007 0.000 2.286 898 I HA -0.259 3.906 4.170 -0.008 0.000 0.248 898 I C 2.319 178.541 176.117 0.176 0.000 1.115 898 I CA 0.930 62.264 61.300 0.056 0.000 1.392 898 I CB -0.145 37.813 38.000 -0.070 0.000 1.065 898 I HN 0.228 nan 8.210 nan 0.000 0.418 899 I N 0.242 120.922 120.570 0.183 0.000 2.761 899 I HA -0.185 3.980 4.170 -0.008 0.000 0.261 899 I C 2.422 178.667 176.117 0.215 0.000 1.198 899 I CA 1.217 62.674 61.300 0.261 0.000 1.482 899 I CB -0.165 37.989 38.000 0.256 0.000 1.100 899 I HN 0.279 nan 8.210 nan 0.000 0.445 900 S N -0.920 114.854 115.700 0.124 0.000 2.492 900 S HA 0.099 4.564 4.470 -0.008 0.000 0.218 900 S C 1.578 176.243 174.600 0.109 0.000 1.016 900 S CA 0.046 58.318 58.200 0.120 0.000 0.916 900 S CB 0.143 63.361 63.200 0.029 0.000 0.791 900 S HN 0.173 nan 8.310 nan 0.000 0.513 901 V N 0.971 120.941 119.914 0.093 0.000 2.908 901 V HA 0.133 4.248 4.120 -0.008 0.000 0.240 901 V C 2.545 178.700 176.094 0.102 0.000 1.117 901 V CA 0.679 63.026 62.300 0.079 0.000 1.133 901 V CB -0.155 31.701 31.823 0.055 0.000 0.857 901 V HN 0.337 nan 8.190 nan 0.000 0.478 902 Q N -0.239 119.644 119.800 0.139 0.000 2.200 902 Q HA 0.083 4.418 4.340 -0.008 0.000 0.197 902 Q C 2.366 178.467 176.000 0.167 0.000 0.953 902 Q CA 0.988 56.916 55.803 0.208 0.000 0.851 902 Q CB -0.337 28.542 28.738 0.235 0.000 0.938 902 Q HN 0.463 nan 8.270 nan 0.000 0.488 903 V N 2.350 122.352 119.914 0.147 0.000 2.324 903 V HA -0.201 3.914 4.120 -0.008 0.000 0.250 903 V C -0.762 175.266 176.094 -0.110 0.000 1.060 903 V CA 2.054 64.352 62.300 -0.003 0.000 1.042 903 V CB -1.664 30.236 31.823 0.129 0.000 0.650 903 V HN 0.209 nan 8.190 nan 0.000 0.450 904 P HA -0.121 nan 4.420 nan 0.000 0.220 904 P C 1.526 178.729 177.300 -0.161 0.000 1.148 904 P CA 1.213 64.180 63.100 -0.221 0.000 0.803 904 P CB -0.053 31.563 31.700 -0.139 0.000 0.782 905 K N -0.756 119.590 120.400 -0.089 0.000 2.148 905 K HA -0.057 4.258 4.320 -0.008 0.000 0.204 905 K C 1.950 178.453 176.600 -0.162 0.000 1.050 905 K CA 1.097 57.324 56.287 -0.100 0.000 0.942 905 K CB -0.441 32.028 32.500 -0.052 0.000 0.724 905 K HN 0.209 nan 8.250 nan 0.000 0.446 906 I N 0.961 121.417 120.570 -0.190 0.000 2.233 906 I HA -0.242 3.924 4.170 -0.008 0.000 0.243 906 I C 2.104 178.126 176.117 -0.159 0.000 1.093 906 I CA 1.059 62.233 61.300 -0.210 0.000 1.380 906 I CB -0.225 37.598 38.000 -0.294 0.000 1.067 906 I HN 0.073 nan 8.210 nan 0.000 0.413 907 L N 0.541 121.655 121.223 -0.182 0.000 2.191 907 L HA -0.158 4.177 4.340 -0.008 0.000 0.212 907 L C 2.437 179.223 176.870 -0.141 0.000 1.103 907 L CA 1.474 56.217 54.840 -0.162 0.000 0.769 907 L CB -0.616 41.282 42.059 -0.268 0.000 0.908 907 L HN 0.366 nan 8.230 nan 0.000 0.438 908 S N -0.972 114.640 115.700 -0.147 0.000 2.593 908 S HA 0.194 4.659 4.470 -0.008 0.000 0.217 908 S C 1.483 176.032 174.600 -0.086 0.000 0.966 908 S CA 0.286 58.420 58.200 -0.110 0.000 0.914 908 S CB 0.428 63.564 63.200 -0.107 0.000 0.776 908 S HN 0.534 nan 8.310 nan 0.000 0.523 909 G N 1.565 110.310 108.800 -0.090 0.000 2.159 909 G HA2 -0.296 3.659 3.960 -0.008 0.000 0.256 909 G HA3 -0.296 3.659 3.960 -0.008 0.000 0.256 909 G C 0.710 175.555 174.900 -0.091 0.000 0.977 909 G CA 0.512 45.566 45.100 -0.077 0.000 0.652 909 G HN 0.566 nan 8.290 nan 0.000 0.531 910 K N -0.877 119.456 120.400 -0.112 0.000 2.243 910 K HA 0.344 4.659 4.320 -0.008 0.000 0.201 910 K C 0.716 177.209 176.600 -0.179 0.000 1.051 910 K CA 0.973 57.187 56.287 -0.122 0.000 0.970 910 K CB 0.647 33.083 32.500 -0.106 0.000 0.755 910 K HN 0.301 nan 8.250 nan 0.000 0.465 911 V N 2.064 121.837 119.914 -0.234 0.000 2.487 911 V HA 0.267 4.382 4.120 -0.008 0.000 0.298 911 V C -0.754 175.196 176.094 -0.240 0.000 1.028 911 V CA -0.868 61.221 62.300 -0.351 0.000 0.860 911 V CB 1.663 33.102 31.823 -0.640 0.000 0.991 911 V HN 0.077 nan 8.190 nan 0.000 0.427 912 K N 5.041 125.323 120.400 -0.196 0.000 2.435 912 K HA 0.628 4.943 4.320 -0.008 0.000 0.251 912 K C -2.924 173.604 176.600 -0.118 0.000 0.954 912 K CA -1.912 54.307 56.287 -0.112 0.000 0.820 912 K CB 2.605 35.072 32.500 -0.055 0.000 1.292 912 K HN 0.324 nan 8.250 nan 0.000 0.436 913 P HA 0.172 nan 4.420 nan 0.000 0.274 913 P C -0.740 176.410 177.300 -0.251 0.000 1.237 913 P CA -0.235 62.715 63.100 -0.250 0.000 0.793 913 P CB 0.511 31.926 31.700 -0.475 0.000 0.977 914 I N 2.306 122.709 120.570 -0.278 0.000 2.306 914 I HA 0.250 4.415 4.170 -0.008 0.000 0.288 914 I C -0.202 175.700 176.117 -0.358 0.000 1.036 914 I CA -0.534 60.634 61.300 -0.220 0.000 1.221 914 I CB 0.131 38.034 38.000 -0.162 0.000 1.385 914 I HN 0.293 nan 8.210 nan 0.000 0.472 915 Y N 4.691 124.898 120.300 -0.156 0.000 2.335 915 Y HA 0.267 4.812 4.550 -0.009 0.000 0.323 915 Y C 0.674 176.439 175.900 -0.225 0.000 1.224 915 Y CA -0.150 57.879 58.100 -0.118 0.000 1.241 915 Y CB 1.029 39.484 38.460 -0.010 0.000 1.235 915 Y HN 0.411 nan 8.280 nan 0.000 0.492 916 F N -0.971 119.038 119.950 0.098 0.000 2.317 916 F HA 0.006 4.528 4.527 -0.008 0.000 0.293 916 F C 1.128 176.777 175.800 -0.251 0.000 1.085 916 F CA 0.690 58.620 58.000 -0.117 0.000 1.390 916 F CB 0.144 38.978 39.000 -0.276 0.000 1.077 916 F HN 0.469 nan 8.300 nan 0.000 0.517 917 H N -1.101 118.128 119.070 0.266 0.000 2.649 917 H HA 0.505 5.056 4.556 -0.008 0.000 0.337 917 H C -0.216 175.153 175.328 0.068 0.000 1.282 917 H CA -0.299 55.834 56.048 0.142 0.000 1.333 917 H CB 1.183 30.988 29.762 0.072 0.000 1.787 917 H HN -0.129 nan 8.280 nan 0.000 0.632 918 T N 0.000 114.651 114.554 0.162 0.000 3.816 918 T HA 0.000 4.345 4.350 -0.008 0.000 0.228 918 T CA 0.000 62.120 62.100 0.033 0.000 1.349 918 T CB 0.000 68.891 68.868 0.038 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658