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 3l3x_1_A DATA FIRST_RESID 669 DATA SEQUENCE SQPIFLNVLE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 669 S C 0.000 174.608 174.600 0.014 0.000 1.055 669 S CA 0.000 58.206 58.200 0.010 0.000 1.107 669 S CB 0.000 63.205 63.200 0.008 0.000 0.593 670 Q N 2.144 121.953 119.800 0.016 0.000 2.274 670 Q HA 0.392 4.735 4.340 0.005 0.000 0.280 670 Q C -1.636 174.378 176.000 0.024 0.000 1.047 670 Q CA -0.764 55.051 55.803 0.020 0.000 0.907 670 Q CB -0.179 28.570 28.738 0.018 0.000 1.171 670 Q HN 0.628 nan 8.270 nan 0.000 0.381 671 P HA 0.382 nan 4.420 nan 0.000 0.333 671 P C 0.281 177.609 177.300 0.047 0.000 1.315 671 P CA -0.233 62.893 63.100 0.043 0.000 0.746 671 P CB 1.236 32.972 31.700 0.060 0.000 1.575 672 I N -3.928 116.684 120.570 0.071 0.000 4.578 672 I HA -0.001 4.172 4.170 0.005 0.000 0.296 672 I C 2.023 178.189 176.117 0.082 0.000 1.136 672 I CA 0.042 61.379 61.300 0.063 0.000 1.344 672 I CB -0.151 37.883 38.000 0.058 0.000 1.712 672 I HN 0.040 nan 8.210 nan 0.000 0.460 673 F N 2.391 122.322 119.950 -0.032 0.000 2.091 673 F HA -0.246 4.286 4.527 0.008 0.000 0.299 673 F C 2.086 177.875 175.800 -0.018 0.000 1.103 673 F CA 1.962 59.933 58.000 -0.048 0.000 1.228 673 F CB -0.085 38.860 39.000 -0.091 0.000 0.984 673 F HN -0.073 nan 8.300 nan 0.000 0.477 674 L N 0.769 121.997 121.223 0.009 0.000 2.083 674 L HA -0.224 4.119 4.340 0.005 0.000 0.209 674 L C 2.182 178.997 176.870 -0.091 0.000 1.083 674 L CA 1.436 56.233 54.840 -0.072 0.000 0.752 674 L CB -1.500 40.592 42.059 0.055 0.000 0.899 674 L HN 0.143 nan 8.230 nan 0.000 0.433 675 N N -0.573 118.101 118.700 -0.043 0.000 2.061 675 N HA -0.167 4.576 4.740 0.005 0.000 0.193 675 N C 1.956 177.428 175.510 -0.063 0.000 1.030 675 N CA 1.559 54.590 53.050 -0.032 0.000 0.856 675 N CB -0.533 37.949 38.487 -0.008 0.000 1.023 675 N HN 0.149 nan 8.380 nan 0.000 0.424 676 V N 1.698 121.546 119.914 -0.109 0.000 2.261 676 V HA -0.191 3.932 4.120 0.005 0.000 0.246 676 V C 2.447 178.452 176.094 -0.147 0.000 1.047 676 V CA 1.298 63.523 62.300 -0.126 0.000 1.015 676 V CB -0.633 31.102 31.823 -0.147 0.000 0.642 676 V HN 0.261 nan 8.190 nan 0.000 0.446 677 L N -0.321 120.743 121.223 -0.265 0.000 2.042 677 L HA -0.222 4.121 4.340 0.005 0.000 0.210 677 L C 2.636 179.491 176.870 -0.026 0.000 1.076 677 L CA 1.813 56.555 54.840 -0.164 0.000 0.749 677 L CB -0.711 41.192 42.059 -0.260 0.000 0.893 677 L HN 0.435 nan 8.230 nan 0.000 0.432 678 E N 0.129 120.305 120.200 -0.039 0.000 2.077 678 E HA -0.213 4.140 4.350 0.005 0.000 0.193 678 E C 2.278 178.894 176.600 0.027 0.000 0.989 678 E CA 1.183 57.587 56.400 0.007 0.000 0.800 678 E CB -0.158 29.545 29.700 0.005 0.000 0.746 678 E HN 0.506 nan 8.360 nan 0.000 0.452 679 A N 1.549 124.376 122.820 0.012 0.000 1.969 679 A HA -0.114 4.209 4.320 0.005 0.000 0.218 679 A C 2.205 179.821 177.584 0.054 0.000 1.169 679 A CA 1.114 53.166 52.037 0.025 0.000 0.635 679 A CB -0.626 18.379 19.000 0.008 0.000 0.810 679 A HN 0.404 nan 8.150 nan 0.000 0.445 680 I N -2.873 117.742 120.570 0.076 0.000 3.883 680 I HA 0.241 4.414 4.170 0.005 0.000 0.326 680 I C 0.490 176.767 176.117 0.266 0.000 1.283 680 I CA -0.129 61.258 61.300 0.146 0.000 1.161 680 I CB -0.111 37.948 38.000 0.098 0.000 1.012 680 I HN 0.076 nan 8.210 nan 0.000 0.421 681 E N 3.824 124.139 120.200 0.193 0.000 2.417 681 E HA 0.211 4.564 4.350 0.005 0.000 0.261 681 E C -2.150 174.501 176.600 0.084 0.000 1.000 681 E CA -1.653 54.828 56.400 0.136 0.000 0.919 681 E CB 0.232 29.980 29.700 0.081 0.000 0.955 681 E HN 0.219 nan 8.360 nan 0.000 0.455 682 P HA 0.153 nan 4.420 nan 0.000 0.269 682 P C -0.107 177.190 177.300 -0.004 0.000 1.209 682 P CA -0.024 63.096 63.100 0.032 0.000 0.776 682 P CB 1.066 32.737 31.700 -0.048 0.000 0.876 683 G N 0.917 109.720 108.800 0.005 0.000 2.508 683 G HA2 0.315 4.278 3.960 0.005 0.000 0.278 683 G HA3 0.315 4.278 3.960 0.005 0.000 0.278 683 G C -0.524 174.334 174.900 -0.070 0.000 1.389 683 G CA -0.598 44.495 45.100 -0.012 0.000 1.050 683 G HN 0.384 nan 8.290 nan 0.000 0.522 684 V N -0.303 119.588 119.914 -0.038 0.000 2.599 684 V HA 0.228 4.351 4.120 0.005 0.000 0.300 684 V C 0.141 176.186 176.094 -0.082 0.000 1.034 684 V CA 0.013 62.294 62.300 -0.032 0.000 1.115 684 V CB 0.974 32.803 31.823 0.012 0.000 0.934 684 V HN 0.345 nan 8.190 nan 0.000 0.485 685 V N 4.725 124.584 119.914 -0.093 0.000 2.487 685 V HA 0.341 4.464 4.120 0.005 0.000 0.298 685 V C -0.001 176.078 176.094 -0.025 0.000 1.028 685 V CA -0.586 61.648 62.300 -0.109 0.000 0.860 685 V CB 1.652 33.348 31.823 -0.213 0.000 0.991 685 V HN 1.002 nan 8.190 nan 0.000 0.427 686 C N 3.113 122.411 119.300 -0.004 0.000 2.398 686 C HA 0.602 5.065 4.460 0.005 0.000 0.364 686 C C 1.771 176.767 174.990 0.009 0.000 1.219 686 C CA 0.171 59.194 59.018 0.009 0.000 2.312 686 C CB 1.184 28.934 27.740 0.016 0.000 2.428 686 C HN 1.031 nan 8.230 nan 0.000 0.564 687 A N 1.255 124.082 122.820 0.012 0.000 2.072 687 A HA 0.412 4.735 4.320 0.005 0.000 0.216 687 A C 1.741 179.340 177.584 0.025 0.000 1.156 687 A CA 1.138 53.180 52.037 0.009 0.000 0.701 687 A CB -0.804 18.195 19.000 -0.003 0.000 0.816 687 A HN 2.132 nan 8.150 nan 0.000 0.458 688 G N -1.172 107.651 108.800 0.038 0.000 2.137 688 G HA2 -0.277 3.686 3.960 0.005 0.000 0.237 688 G HA3 -0.277 3.686 3.960 0.005 0.000 0.237 688 G C 0.027 174.954 174.900 0.046 0.000 1.002 688 G CA 0.453 45.571 45.100 0.029 0.000 0.702 688 G HN 1.017 nan 8.290 nan 0.000 0.515 689 H N 0.779 119.835 119.070 -0.024 0.000 2.722 689 H HA 0.489 5.047 4.556 0.004 0.000 0.328 689 H C 0.015 175.334 175.328 -0.016 0.000 1.067 689 H CA -0.054 55.980 56.048 -0.022 0.000 1.447 689 H CB 1.091 30.845 29.762 -0.014 0.000 1.469 689 H HN 0.106 nan 8.280 nan 0.000 0.544 690 D N 3.583 123.638 120.400 -0.574 0.000 2.402 690 D HA -0.009 4.634 4.640 0.005 0.000 0.235 690 D C 0.187 176.164 176.300 -0.538 0.000 1.226 690 D CA -0.013 53.739 54.000 -0.412 0.000 0.918 690 D CB 0.007 40.644 40.800 -0.272 0.000 1.043 690 D HN 0.599 nan 8.370 nan 0.000 0.506 691 N N 3.287 121.840 118.700 -0.245 0.000 2.571 691 N HA -0.080 4.663 4.740 0.005 0.000 0.189 691 N C 0.583 176.065 175.510 -0.046 0.000 1.154 691 N CA 0.084 53.095 53.050 -0.065 0.000 0.907 691 N CB 0.279 38.799 38.487 0.055 0.000 0.977 691 N HN 0.423 nan 8.380 nan 0.000 0.449 692 N N 1.363 120.013 118.700 -0.084 0.000 2.250 692 N HA -0.089 4.654 4.740 0.005 0.000 0.181 692 N C 0.778 176.266 175.510 -0.037 0.000 1.017 692 N CA 0.471 53.492 53.050 -0.048 0.000 0.866 692 N CB 0.031 38.488 38.487 -0.050 0.000 0.985 692 N HN 0.571 nan 8.380 nan 0.000 0.429 693 Q N 1.518 121.279 119.800 -0.065 0.000 2.394 693 Q HA 0.340 4.683 4.340 0.005 0.000 0.248 693 Q C -2.434 173.582 176.000 0.026 0.000 0.992 693 Q CA -1.567 54.220 55.803 -0.027 0.000 0.888 693 Q CB -0.152 28.559 28.738 -0.046 0.000 1.257 693 Q HN -0.038 nan 8.270 nan 0.000 0.462 694 P HA -0.029 nan 4.420 nan 0.000 0.269 694 P C -0.913 176.456 177.300 0.114 0.000 1.217 694 P CA -0.030 63.121 63.100 0.085 0.000 0.783 694 P CB 0.348 32.097 31.700 0.080 0.000 0.898 695 D N 0.551 121.044 120.400 0.156 0.000 2.600 695 D HA 0.054 4.696 4.640 0.005 0.000 0.226 695 D C 0.356 176.685 176.300 0.049 0.000 1.119 695 D CA 0.378 54.444 54.000 0.109 0.000 1.051 695 D CB -0.488 40.404 40.800 0.153 0.000 1.106 695 D HN 0.247 nan 8.370 nan 0.000 0.491 696 S N -0.180 115.556 115.700 0.060 0.000 2.646 696 S HA 0.209 4.682 4.470 0.005 0.000 0.276 696 S C 1.156 175.799 174.600 0.072 0.000 1.222 696 S CA -0.848 57.395 58.200 0.071 0.000 1.014 696 S CB 1.290 64.539 63.200 0.082 0.000 0.991 696 S HN 0.247 nan 8.310 nan 0.000 0.533 697 F N 2.142 122.074 119.950 -0.030 0.000 2.091 697 F HA -0.083 4.448 4.527 0.006 0.000 0.299 697 F C 2.367 178.170 175.800 0.006 0.000 1.103 697 F CA 1.989 59.980 58.000 -0.015 0.000 1.228 697 F CB -1.026 37.970 39.000 -0.007 0.000 0.984 697 F HN 0.765 nan 8.300 nan 0.000 0.477 698 A N 0.364 123.154 122.820 -0.049 0.000 1.902 698 A HA -0.025 4.298 4.320 0.005 0.000 0.217 698 A C 2.431 179.926 177.584 -0.147 0.000 1.181 698 A CA 1.902 53.853 52.037 -0.142 0.000 0.623 698 A CB -1.594 17.417 19.000 0.018 0.000 0.818 698 A HN 0.543 nan 8.150 nan 0.000 0.443 699 A N -0.340 122.451 122.820 -0.049 0.000 1.873 699 A HA 0.017 4.340 4.320 0.005 0.000 0.215 699 A C 2.188 179.772 177.584 0.001 0.000 1.186 699 A CA 1.442 53.490 52.037 0.018 0.000 0.616 699 A CB -0.591 18.468 19.000 0.098 0.000 0.823 699 A HN 0.456 nan 8.150 nan 0.000 0.442 700 L N -0.611 120.565 121.223 -0.077 0.000 2.027 700 L HA -0.126 4.217 4.340 0.005 0.000 0.206 700 L C 2.447 179.210 176.870 -0.180 0.000 1.074 700 L CA 0.641 55.398 54.840 -0.138 0.000 0.745 700 L CB -0.423 41.557 42.059 -0.132 0.000 0.898 700 L HN 0.291 nan 8.230 nan 0.000 0.433 701 L N -0.784 120.255 121.223 -0.307 0.000 2.109 701 L HA -0.113 4.229 4.340 0.005 0.000 0.207 701 L C 2.665 179.323 176.870 -0.353 0.000 1.086 701 L CA 1.399 56.017 54.840 -0.369 0.000 0.760 701 L CB -1.023 40.681 42.059 -0.592 0.000 0.910 701 L HN 0.236 nan 8.230 nan 0.000 0.437 702 S N -0.333 115.189 115.700 -0.297 0.000 2.368 702 S HA -0.143 4.330 4.470 0.005 0.000 0.225 702 S C 2.186 176.677 174.600 -0.181 0.000 1.030 702 S CA 1.437 59.490 58.200 -0.245 0.000 0.999 702 S CB -0.006 63.103 63.200 -0.151 0.000 0.844 702 S HN 0.393 nan 8.310 nan 0.000 0.459 703 S N 1.546 117.177 115.700 -0.114 0.000 2.383 703 S HA 0.086 4.559 4.470 0.005 0.000 0.227 703 S C 1.782 176.284 174.600 -0.165 0.000 1.026 703 S CA 0.742 58.898 58.200 -0.074 0.000 0.981 703 S CB -0.347 62.870 63.200 0.029 0.000 0.818 703 S HN 0.353 nan 8.310 nan 0.000 0.472 704 L N 1.661 122.735 121.223 -0.249 0.000 2.083 704 L HA -0.129 4.214 4.340 0.005 0.000 0.209 704 L C 2.149 178.875 176.870 -0.240 0.000 1.083 704 L CA 0.853 55.500 54.840 -0.321 0.000 0.752 704 L CB -0.603 41.199 42.059 -0.428 0.000 0.899 704 L HN 0.257 nan 8.230 nan 0.000 0.433 705 N N -0.129 118.407 118.700 -0.274 0.000 2.120 705 N HA -0.219 4.524 4.740 0.005 0.000 0.188 705 N C 1.806 177.208 175.510 -0.179 0.000 1.024 705 N CA 1.203 54.083 53.050 -0.283 0.000 0.852 705 N CB -0.165 38.002 38.487 -0.533 0.000 1.003 705 N HN 0.294 nan 8.380 nan 0.000 0.424 706 E N 0.937 121.047 120.200 -0.150 0.000 2.072 706 E HA -0.080 4.273 4.350 0.005 0.000 0.191 706 E C 1.854 178.413 176.600 -0.069 0.000 0.985 706 E CA 0.465 56.810 56.400 -0.091 0.000 0.801 706 E CB -0.429 29.232 29.700 -0.065 0.000 0.750 706 E HN 0.191 nan 8.360 nan 0.000 0.452 707 L N 0.139 121.315 121.223 -0.080 0.000 2.042 707 L HA 0.012 4.355 4.340 0.005 0.000 0.210 707 L C 2.179 179.026 176.870 -0.039 0.000 1.076 707 L CA 2.416 57.224 54.840 -0.054 0.000 0.749 707 L CB -1.108 40.906 42.059 -0.075 0.000 0.893 707 L HN 0.260 nan 8.230 nan 0.000 0.432 708 G N -1.209 107.556 108.800 -0.059 0.000 2.446 708 G HA2 -0.365 3.598 3.960 0.005 0.000 0.217 708 G HA3 -0.365 3.598 3.960 0.005 0.000 0.217 708 G C 1.487 176.323 174.900 -0.108 0.000 1.168 708 G CA 0.931 45.997 45.100 -0.056 0.000 0.771 708 G HN 0.473 nan 8.290 nan 0.000 0.551 709 E N 0.489 120.627 120.200 -0.105 0.000 2.051 709 E HA -0.088 4.265 4.350 0.005 0.000 0.192 709 E C 2.656 179.230 176.600 -0.043 0.000 0.991 709 E CA 1.105 57.449 56.400 -0.095 0.000 0.799 709 E CB -0.163 29.495 29.700 -0.070 0.000 0.748 709 E HN 0.448 nan 8.360 nan 0.000 0.449 710 R N -0.230 120.267 120.500 -0.006 0.000 2.066 710 R HA -0.088 4.255 4.340 0.005 0.000 0.232 710 R C 2.631 179.019 176.300 0.146 0.000 1.131 710 R CA 1.657 57.795 56.100 0.063 0.000 0.955 710 R CB -0.276 30.059 30.300 0.058 0.000 0.851 710 R HN 0.317 nan 8.270 nan 0.000 0.432 711 Q N 0.366 120.214 119.800 0.079 0.000 2.170 711 Q HA -0.149 4.194 4.340 0.005 0.000 0.203 711 Q C 2.105 178.169 176.000 0.106 0.000 0.976 711 Q CA 0.895 56.756 55.803 0.096 0.000 0.858 711 Q CB -0.095 28.669 28.738 0.044 0.000 0.907 711 Q HN 0.168 nan 8.270 nan 0.000 0.433 712 L N 0.214 121.448 121.223 0.017 0.000 2.079 712 L HA -0.183 4.160 4.340 0.005 0.000 0.210 712 L C 2.116 178.992 176.870 0.011 0.000 1.081 712 L CA 1.343 56.164 54.840 -0.031 0.000 0.752 712 L CB -0.421 41.538 42.059 -0.167 0.000 0.896 712 L HN -0.001 nan 8.230 nan 0.000 0.433 713 V N -0.814 119.109 119.914 0.014 0.000 2.332 713 V HA -0.362 3.761 4.120 0.005 0.000 0.248 713 V C 2.368 178.430 176.094 -0.054 0.000 1.055 713 V CA 2.229 64.505 62.300 -0.040 0.000 1.038 713 V CB -0.938 30.827 31.823 -0.096 0.000 0.651 713 V HN 0.561 nan 8.190 nan 0.000 0.450 714 H N -0.968 118.113 119.070 0.018 0.000 2.395 714 H HA -0.042 4.516 4.556 0.003 0.000 0.299 714 H C 2.152 177.525 175.328 0.076 0.000 1.070 714 H CA 1.463 57.534 56.048 0.038 0.000 1.356 714 H CB -0.287 29.483 29.762 0.013 0.000 1.401 714 H HN 0.220 nan 8.280 nan 0.000 0.524 715 V N 0.009 120.026 119.914 0.172 0.000 2.343 715 V HA -0.225 3.898 4.120 0.005 0.000 0.247 715 V C 2.289 178.513 176.094 0.216 0.000 1.051 715 V CA 1.445 63.854 62.300 0.182 0.000 1.036 715 V CB -0.482 31.422 31.823 0.136 0.000 0.654 715 V HN 0.270 nan 8.190 nan 0.000 0.451 716 V N -0.191 119.789 119.914 0.110 0.000 2.295 716 V HA -0.276 3.847 4.120 0.005 0.000 0.246 716 V C 2.415 178.533 176.094 0.041 0.000 1.049 716 V CA 2.065 64.400 62.300 0.057 0.000 1.024 716 V CB -0.721 31.121 31.823 0.031 0.000 0.648 716 V HN 0.538 nan 8.190 nan 0.000 0.447 717 K N -1.207 119.228 120.400 0.057 0.000 2.097 717 K HA -0.239 4.084 4.320 0.005 0.000 0.206 717 K C 1.948 178.598 176.600 0.083 0.000 1.049 717 K CA 1.940 58.255 56.287 0.047 0.000 0.933 717 K CB -0.320 32.190 32.500 0.016 0.000 0.717 717 K HN 0.636 nan 8.250 nan 0.000 0.442 718 W N 1.702 122.964 121.300 -0.063 0.000 2.354 718 W HA -0.224 4.437 4.660 0.003 0.000 0.315 718 W C 2.204 178.622 176.519 -0.169 0.000 1.206 718 W CA 2.175 59.472 57.345 -0.079 0.000 1.290 718 W CB -0.460 28.967 29.460 -0.055 0.000 1.152 718 W HN 0.054 nan 8.180 nan 0.000 0.489 719 A N 0.691 123.325 122.820 -0.311 0.000 1.908 719 A HA -0.232 4.091 4.320 0.005 0.000 0.218 719 A C 1.945 178.990 177.584 -0.899 0.000 1.181 719 A CA 2.100 53.549 52.037 -0.981 0.000 0.627 719 A CB -0.829 17.592 19.000 -0.964 0.000 0.818 719 A HN 0.417 nan 8.150 nan 0.000 0.445 720 K N -0.497 119.677 120.400 -0.378 0.000 2.280 720 K HA 0.011 4.334 4.320 0.005 0.000 0.202 720 K C 1.674 178.266 176.600 -0.015 0.000 1.047 720 K CA 0.870 57.144 56.287 -0.022 0.000 0.942 720 K CB -0.185 32.346 32.500 0.053 0.000 0.739 720 K HN 0.456 nan 8.250 nan 0.000 0.457 721 A N 0.670 123.411 122.820 -0.132 0.000 2.308 721 A HA 0.165 4.488 4.320 0.005 0.000 0.217 721 A C 0.567 178.069 177.584 -0.137 0.000 1.216 721 A CA -0.173 51.807 52.037 -0.095 0.000 0.864 721 A CB 0.044 18.998 19.000 -0.076 0.000 0.902 721 A HN 0.079 nan 8.150 nan 0.000 0.499 722 L N 1.133 122.220 121.223 -0.226 0.000 2.397 722 L HA 0.252 4.595 4.340 0.005 0.000 0.271 722 L C -2.225 174.719 176.870 0.123 0.000 1.148 722 L CA -2.020 52.735 54.840 -0.142 0.000 0.825 722 L CB 0.651 42.543 42.059 -0.278 0.000 1.117 722 L HN 0.029 nan 8.230 nan 0.000 0.456 723 P HA -0.004 nan 4.420 nan 0.000 0.261 723 P C 0.756 178.243 177.300 0.312 0.000 1.183 723 P CA 0.870 64.109 63.100 0.232 0.000 0.761 723 P CB 0.602 32.455 31.700 0.254 0.000 0.785 724 G N 2.814 111.743 108.800 0.215 0.000 2.245 724 G HA2 -0.399 3.563 3.960 0.005 0.000 0.264 724 G HA3 -0.399 3.563 3.960 0.005 0.000 0.264 724 G C 0.872 175.903 174.900 0.218 0.000 0.985 724 G CA 0.308 45.523 45.100 0.191 0.000 0.625 724 G HN 0.502 nan 8.290 nan 0.000 0.536 725 F N 1.689 121.719 119.950 0.134 0.000 2.134 725 F HA 0.068 4.598 4.527 0.006 0.000 0.299 725 F C 2.630 178.490 175.800 0.101 0.000 1.097 725 F CA 2.191 60.273 58.000 0.136 0.000 1.264 725 F CB -0.147 38.899 39.000 0.077 0.000 1.001 725 F HN 0.196 nan 8.300 nan 0.000 0.479 726 R N 0.181 120.758 120.500 0.129 0.000 2.285 726 R HA -0.107 4.236 4.340 0.005 0.000 0.213 726 R C 1.454 177.732 176.300 -0.036 0.000 1.068 726 R CA 0.839 56.950 56.100 0.017 0.000 1.004 726 R CB -0.470 29.877 30.300 0.079 0.000 0.873 726 R HN 0.321 nan 8.270 nan 0.000 0.467 727 N N 0.532 119.240 118.700 0.012 0.000 2.396 727 N HA -0.042 4.701 4.740 0.005 0.000 0.180 727 N C 0.490 175.991 175.510 -0.015 0.000 1.028 727 N CA 0.678 53.763 53.050 0.059 0.000 0.893 727 N CB 0.037 38.651 38.487 0.212 0.000 0.967 727 N HN 0.159 nan 8.380 nan 0.000 0.440 728 L N 0.849 122.019 121.223 -0.090 0.000 2.452 728 L HA 0.072 4.415 4.340 0.005 0.000 0.267 728 L C 0.888 177.682 176.870 -0.126 0.000 1.188 728 L CA -0.453 54.329 54.840 -0.096 0.000 0.821 728 L CB 0.158 42.114 42.059 -0.173 0.000 1.102 728 L HN 0.196 nan 8.230 nan 0.000 0.470 729 H N 0.422 119.395 119.070 -0.162 0.000 3.038 729 H HA -0.076 4.484 4.556 0.005 0.000 0.338 729 H C 0.806 176.062 175.328 -0.121 0.000 1.041 729 H CA 0.691 56.654 56.048 -0.142 0.000 1.394 729 H CB 1.050 30.742 29.762 -0.117 0.000 1.357 729 H HN 0.397 nan 8.280 nan 0.000 0.600 730 V N 3.729 123.378 119.914 -0.442 0.000 2.392 730 V HA -0.263 3.860 4.120 0.005 0.000 0.249 730 V C 1.259 177.326 176.094 -0.045 0.000 1.059 730 V CA 2.623 64.788 62.300 -0.226 0.000 1.051 730 V CB -0.282 31.389 31.823 -0.252 0.000 0.658 730 V HN 0.890 nan 8.190 nan 0.000 0.455 731 D N -0.253 120.220 120.400 0.122 0.000 2.178 731 D HA -0.116 4.527 4.640 0.005 0.000 0.202 731 D C 1.827 178.181 176.300 0.089 0.000 0.974 731 D CA 1.398 55.484 54.000 0.143 0.000 0.841 731 D CB -0.269 40.652 40.800 0.201 0.000 0.953 731 D HN 0.529 nan 8.370 nan 0.000 0.478 732 D N 0.741 121.207 120.400 0.111 0.000 2.149 732 D HA -0.084 4.559 4.640 0.005 0.000 0.201 732 D C 2.125 178.444 176.300 0.032 0.000 0.972 732 D CA 0.593 54.625 54.000 0.054 0.000 0.835 732 D CB -0.178 40.662 40.800 0.068 0.000 0.966 732 D HN 0.299 nan 8.370 nan 0.000 0.476 733 Q N -0.250 119.528 119.800 -0.037 0.000 2.061 733 Q HA -0.135 4.208 4.340 0.005 0.000 0.204 733 Q C 2.223 178.325 176.000 0.170 0.000 0.984 733 Q CA 1.040 56.826 55.803 -0.029 0.000 0.846 733 Q CB -0.079 28.579 28.738 -0.133 0.000 0.902 733 Q HN 0.251 nan 8.270 nan 0.000 0.421 734 M N -0.067 119.578 119.600 0.075 0.000 2.086 734 M HA -0.161 4.322 4.480 0.005 0.000 0.261 734 M C 2.359 178.633 176.300 -0.044 0.000 1.067 734 M CA 1.558 56.881 55.300 0.039 0.000 1.116 734 M CB -0.976 31.629 32.600 0.007 0.000 1.348 734 M HN 0.286 nan 8.290 nan 0.000 0.407 735 A N 0.394 123.152 122.820 -0.102 0.000 1.865 735 A HA -0.131 4.192 4.320 0.005 0.000 0.217 735 A C 2.223 179.569 177.584 -0.397 0.000 1.191 735 A CA 2.470 54.293 52.037 -0.358 0.000 0.623 735 A CB -1.276 17.616 19.000 -0.180 0.000 0.826 735 A HN 0.428 nan 8.150 nan 0.000 0.444 736 V N -2.061 117.842 119.914 -0.018 0.000 2.407 736 V HA -0.206 3.917 4.120 0.005 0.000 0.248 736 V C 2.193 178.366 176.094 0.131 0.000 1.055 736 V CA 1.970 64.353 62.300 0.140 0.000 1.049 736 V CB -1.019 30.981 31.823 0.296 0.000 0.662 736 V HN 0.306 nan 8.190 nan 0.000 0.455 737 I N 0.938 121.592 120.570 0.140 0.000 2.179 737 I HA -0.197 3.976 4.170 0.005 0.000 0.242 737 I C 2.858 179.114 176.117 0.231 0.000 1.088 737 I CA 1.564 62.965 61.300 0.168 0.000 1.357 737 I CB -1.059 37.031 38.000 0.150 0.000 1.051 737 I HN 0.358 nan 8.210 nan 0.000 0.409 738 Q N -1.142 118.710 119.800 0.087 0.000 2.224 738 Q HA -0.184 4.159 4.340 0.005 0.000 0.203 738 Q C 1.939 178.130 176.000 0.319 0.000 0.970 738 Q CA 1.265 57.176 55.803 0.180 0.000 0.865 738 Q CB -0.113 28.581 28.738 -0.074 0.000 0.922 738 Q HN 0.498 nan 8.270 nan 0.000 0.445 739 Y N -0.634 119.788 120.300 0.204 0.000 2.397 739 Y HA -0.020 4.533 4.550 0.005 0.000 0.292 739 Y C 2.531 178.424 175.900 -0.011 0.000 1.115 739 Y CA 0.872 59.005 58.100 0.056 0.000 1.208 739 Y CB -0.282 38.184 38.460 0.010 0.000 1.046 739 Y HN 0.109 nan 8.280 nan 0.000 0.552 740 S N 0.070 115.885 115.700 0.192 0.000 2.517 740 S HA -0.063 4.410 4.470 0.005 0.000 0.214 740 S C 1.741 176.370 174.600 0.048 0.000 0.991 740 S CA -0.082 58.169 58.200 0.085 0.000 0.906 740 S CB -1.022 62.232 63.200 0.090 0.000 0.789 740 S HN 0.624 nan 8.310 nan 0.000 0.513 741 W N 1.337 122.709 121.300 0.120 0.000 2.321 741 W HA -0.183 4.480 4.660 0.005 0.000 0.306 741 W C 1.720 178.288 176.519 0.082 0.000 1.217 741 W CA 1.129 58.527 57.345 0.088 0.000 1.257 741 W CB -1.139 28.376 29.460 0.091 0.000 1.145 741 W HN 0.399 nan 8.180 nan 0.000 0.509 742 M N 2.715 121.926 119.600 -0.648 0.000 2.067 742 M HA 0.039 4.522 4.480 0.005 0.000 0.260 742 M C 2.478 178.653 176.300 -0.209 0.000 1.069 742 M CA 3.025 57.973 55.300 -0.586 0.000 1.117 742 M CB -1.263 30.693 32.600 -1.074 0.000 1.334 742 M HN 0.016 nan 8.290 nan 0.000 0.407 743 G N 0.016 108.706 108.800 -0.183 0.000 2.446 743 G HA2 -0.191 3.772 3.960 0.005 0.000 0.217 743 G HA3 -0.191 3.772 3.960 0.005 0.000 0.217 743 G C 1.525 176.440 174.900 0.026 0.000 1.168 743 G CA 1.243 46.303 45.100 -0.067 0.000 0.771 743 G HN 0.500 nan 8.290 nan 0.000 0.551 744 L N -0.330 120.904 121.223 0.020 0.000 2.017 744 L HA -0.079 4.264 4.340 0.005 0.000 0.208 744 L C 3.136 180.061 176.870 0.092 0.000 1.073 744 L CA 1.305 56.162 54.840 0.028 0.000 0.745 744 L CB -0.303 41.745 42.059 -0.019 0.000 0.894 744 L HN 0.235 nan 8.230 nan 0.000 0.432 745 M N -1.300 118.370 119.600 0.117 0.000 2.175 745 M HA -0.169 4.314 4.480 0.005 0.000 0.264 745 M C 2.278 178.672 176.300 0.158 0.000 1.063 745 M CA 1.233 56.617 55.300 0.141 0.000 1.119 745 M CB -0.268 32.458 32.600 0.211 0.000 1.377 745 M HN 0.072 nan 8.290 nan 0.000 0.415 746 V N -0.138 119.865 119.914 0.149 0.000 2.343 746 V HA -0.268 3.855 4.120 0.005 0.000 0.247 746 V C 2.124 178.361 176.094 0.238 0.000 1.051 746 V CA 1.841 64.231 62.300 0.150 0.000 1.036 746 V CB -0.745 31.136 31.823 0.096 0.000 0.654 746 V HN 0.343 nan 8.190 nan 0.000 0.451 747 F N 1.302 121.336 119.950 0.139 0.000 2.102 747 F HA -0.146 4.384 4.527 0.005 0.000 0.298 747 F C 2.303 178.337 175.800 0.390 0.000 1.105 747 F CA 1.417 59.586 58.000 0.281 0.000 1.239 747 F CB -0.563 38.566 39.000 0.214 0.000 0.991 747 F HN 0.077 nan 8.300 nan 0.000 0.474 748 A N 0.248 123.288 122.820 0.367 0.000 1.902 748 A HA -0.205 4.118 4.320 0.005 0.000 0.217 748 A C 2.330 179.995 177.584 0.136 0.000 1.181 748 A CA 1.678 53.888 52.037 0.288 0.000 0.623 748 A CB -0.846 18.254 19.000 0.167 0.000 0.818 748 A HN 0.480 nan 8.150 nan 0.000 0.443 749 M N 0.192 119.855 119.600 0.105 0.000 2.117 749 M HA -0.118 4.365 4.480 0.005 0.000 0.262 749 M C 2.076 178.360 176.300 -0.028 0.000 1.065 749 M CA 1.988 57.297 55.300 0.014 0.000 1.114 749 M CB -1.342 31.244 32.600 -0.023 0.000 1.361 749 M HN 0.396 nan 8.290 nan 0.000 0.408 750 G N -0.102 108.732 108.800 0.058 0.000 2.440 750 G HA2 -0.298 3.665 3.960 0.005 0.000 0.218 750 G HA3 -0.298 3.665 3.960 0.005 0.000 0.218 750 G C 1.445 176.397 174.900 0.087 0.000 1.154 750 G CA 0.765 45.945 45.100 0.133 0.000 0.767 750 G HN 0.699 nan 8.290 nan 0.000 0.552 751 W N 1.631 122.682 121.300 -0.414 0.000 2.355 751 W HA -0.054 4.607 4.660 0.001 0.000 0.309 751 W C 2.597 178.813 176.519 -0.506 0.000 1.206 751 W CA 1.317 58.118 57.345 -0.906 0.000 1.284 751 W CB -0.136 28.335 29.460 -1.648 0.000 1.145 751 W HN 0.180 nan 8.180 nan 0.000 0.502 752 R N 0.109 120.450 120.500 -0.265 0.000 2.105 752 R HA -0.135 4.208 4.340 0.005 0.000 0.239 752 R C 2.423 178.473 176.300 -0.417 0.000 1.135 752 R CA 1.955 57.845 56.100 -0.349 0.000 0.967 752 R CB -0.669 29.527 30.300 -0.173 0.000 0.861 752 R HN 0.056 nan 8.270 nan 0.000 0.442 753 S N 0.631 116.184 115.700 -0.245 0.000 2.387 753 S HA -0.114 4.359 4.470 0.005 0.000 0.226 753 S C 1.473 175.940 174.600 -0.222 0.000 1.026 753 S CA 0.937 59.030 58.200 -0.179 0.000 0.972 753 S CB -0.272 62.851 63.200 -0.129 0.000 0.814 753 S HN 0.297 nan 8.310 nan 0.000 0.477 754 F N 3.312 123.015 119.950 -0.412 0.000 2.102 754 F HA -0.165 4.365 4.527 0.006 0.000 0.298 754 F C 2.604 178.069 175.800 -0.559 0.000 1.105 754 F CA 1.965 59.685 58.000 -0.467 0.000 1.239 754 F CB -1.207 37.476 39.000 -0.528 0.000 0.991 754 F HN 0.292 nan 8.300 nan 0.000 0.474 755 T N -1.722 112.222 114.554 -1.017 0.000 2.904 755 T HA -0.072 4.281 4.350 0.005 0.000 0.267 755 T C 1.600 175.880 174.700 -0.700 0.000 1.059 755 T CA 1.347 62.814 62.100 -1.055 0.000 1.137 755 T CB -0.458 67.831 68.868 -0.964 0.000 0.879 755 T HN 0.257 nan 8.240 nan 0.000 0.467 756 N N 1.392 119.729 118.700 -0.606 0.000 2.387 756 N HA 0.103 4.846 4.740 0.005 0.000 0.176 756 N C 1.395 176.710 175.510 -0.325 0.000 1.022 756 N CA 1.238 53.981 53.050 -0.511 0.000 0.883 756 N CB 0.459 38.444 38.487 -0.838 0.000 1.019 756 N HN 0.567 nan 8.380 nan 0.000 0.435 757 V N -2.502 117.248 119.914 -0.273 0.000 3.017 757 V HA 0.367 4.490 4.120 0.005 0.000 0.354 757 V C 0.235 176.231 176.094 -0.163 0.000 1.389 757 V CA -0.532 61.677 62.300 -0.152 0.000 1.163 757 V CB -0.550 31.250 31.823 -0.039 0.000 1.178 757 V HN 0.116 nan 8.190 nan 0.000 0.547 758 N N 2.067 120.613 118.700 -0.256 0.000 2.701 758 N HA -0.296 4.446 4.740 0.005 0.000 0.250 758 N C 0.617 176.070 175.510 -0.096 0.000 1.046 758 N CA 1.137 54.063 53.050 -0.206 0.000 0.733 758 N CB -1.377 37.014 38.487 -0.160 0.000 0.973 758 N HN 1.112 nan 8.380 nan 0.000 0.541 759 S N -3.176 112.469 115.700 -0.092 0.000 3.261 759 S HA -0.269 4.204 4.470 0.005 0.000 0.287 759 S C 1.226 175.784 174.600 -0.069 0.000 1.281 759 S CA 0.969 59.123 58.200 -0.077 0.000 1.053 759 S CB -0.814 62.329 63.200 -0.094 0.000 1.251 759 S HN 0.611 nan 8.310 nan 0.000 0.659 760 R N -0.330 120.137 120.500 -0.056 0.000 2.115 760 R HA 0.230 4.573 4.340 0.005 0.000 0.226 760 R C 0.991 177.277 176.300 -0.023 0.000 1.100 760 R CA 0.977 57.059 56.100 -0.029 0.000 0.980 760 R CB -0.137 30.150 30.300 -0.022 0.000 0.875 760 R HN 0.529 nan 8.270 nan 0.000 0.445 761 M N -0.149 119.433 119.600 -0.028 0.000 2.704 761 M HA 0.383 4.866 4.480 0.005 0.000 0.284 761 M C -1.011 175.248 176.300 -0.069 0.000 1.275 761 M CA -0.863 54.428 55.300 -0.017 0.000 0.811 761 M CB 2.602 35.217 32.600 0.025 0.000 1.741 761 M HN -0.196 nan 8.290 nan 0.000 0.458 762 L N 1.431 122.586 121.223 -0.112 0.000 2.255 762 L HA 0.292 4.635 4.340 0.005 0.000 0.289 762 L C -1.167 175.483 176.870 -0.366 0.000 1.046 762 L CA -0.432 54.192 54.840 -0.359 0.000 0.816 762 L CB 0.452 42.118 42.059 -0.656 0.000 1.197 762 L HN 0.568 nan 8.230 nan 0.000 0.427 763 Y N 3.842 123.911 120.300 -0.386 0.000 2.667 763 Y HA 0.144 4.696 4.550 0.003 0.000 0.340 763 Y C 0.770 176.520 175.900 -0.251 0.000 1.303 763 Y CA -0.244 57.715 58.100 -0.234 0.000 1.769 763 Y CB -0.147 38.206 38.460 -0.178 0.000 1.804 763 Y HN 0.482 nan 8.280 nan 0.000 0.451 764 F N 1.938 121.807 119.950 -0.135 0.000 2.134 764 F HA 0.020 4.549 4.527 0.004 0.000 0.299 764 F C 1.469 177.214 175.800 -0.093 0.000 1.097 764 F CA 1.255 59.170 58.000 -0.142 0.000 1.264 764 F CB -0.321 38.518 39.000 -0.269 0.000 1.001 764 F HN 0.379 nan 8.300 nan 0.000 0.479 765 A N -2.007 120.793 122.820 -0.032 0.000 2.601 765 A HA 0.513 4.836 4.320 0.005 0.000 0.291 765 A C -2.168 175.200 177.584 -0.360 0.000 1.075 765 A CA -1.006 50.986 52.037 -0.076 0.000 0.671 765 A CB 0.313 19.307 19.000 -0.011 0.000 1.277 765 A HN -0.161 nan 8.150 nan 0.000 0.417 766 P HA -0.103 nan 4.420 nan 0.000 0.218 766 P C 0.422 177.621 177.300 -0.168 0.000 1.148 766 P CA 1.840 64.818 63.100 -0.203 0.000 0.822 766 P CB 0.118 31.847 31.700 0.048 0.000 0.784 767 D N -1.731 118.620 120.400 -0.080 0.000 2.342 767 D HA 0.075 4.718 4.640 0.005 0.000 0.221 767 D C 0.154 176.469 176.300 0.025 0.000 1.101 767 D CA -0.017 53.979 54.000 -0.007 0.000 0.837 767 D CB -0.280 40.541 40.800 0.035 0.000 0.938 767 D HN 0.090 nan 8.370 nan 0.000 0.508 768 L N 0.942 122.137 121.223 -0.048 0.000 2.440 768 L HA 0.280 4.623 4.340 0.005 0.000 0.261 768 L C -1.616 175.290 176.870 0.060 0.000 1.382 768 L CA -0.616 54.231 54.840 0.011 0.000 0.871 768 L CB 1.497 43.544 42.059 -0.019 0.000 1.052 768 L HN -0.214 nan 8.230 nan 0.000 0.509 769 V N 2.957 122.891 119.914 0.033 0.000 2.394 769 V HA 0.452 4.575 4.120 0.005 0.000 0.282 769 V C -0.204 176.066 176.094 0.292 0.000 1.031 769 V CA -0.409 61.912 62.300 0.035 0.000 0.881 769 V CB 1.349 33.102 31.823 -0.117 0.000 0.982 769 V HN 0.287 nan 8.190 nan 0.000 0.451 770 F N 5.212 125.185 119.950 0.039 0.000 2.411 770 F HA 0.448 4.978 4.527 0.004 0.000 0.350 770 F C 0.662 176.476 175.800 0.022 0.000 1.114 770 F CA -1.168 56.874 58.000 0.070 0.000 1.135 770 F CB 1.125 40.226 39.000 0.167 0.000 1.120 770 F HN 0.707 nan 8.300 nan 0.000 0.495 771 N N 1.714 120.490 118.700 0.127 0.000 2.538 771 N HA 0.180 4.923 4.740 0.005 0.000 0.292 771 N C 0.691 176.260 175.510 0.098 0.000 1.262 771 N CA -0.511 52.596 53.050 0.094 0.000 0.976 771 N CB 0.341 38.876 38.487 0.080 0.000 1.161 771 N HN 0.419 nan 8.380 nan 0.000 0.598 772 E N -0.950 119.322 120.200 0.120 0.000 2.085 772 E HA -0.223 4.130 4.350 0.005 0.000 0.194 772 E C 1.331 178.076 176.600 0.240 0.000 0.994 772 E CA 1.214 57.721 56.400 0.179 0.000 0.801 772 E CB -0.440 29.382 29.700 0.203 0.000 0.743 772 E HN 0.631 nan 8.360 nan 0.000 0.453 773 Y N 1.893 122.235 120.300 0.070 0.000 2.145 773 Y HA -0.198 4.355 4.550 0.004 0.000 0.286 773 Y C 2.342 178.259 175.900 0.028 0.000 1.145 773 Y CA 1.755 59.893 58.100 0.063 0.000 1.148 773 Y CB -0.104 38.365 38.460 0.016 0.000 0.981 773 Y HN -0.113 nan 8.280 nan 0.000 0.507 774 R N -0.665 119.776 120.500 -0.098 0.000 2.096 774 R HA -0.174 4.169 4.340 0.005 0.000 0.235 774 R C 2.335 178.381 176.300 -0.424 0.000 1.127 774 R CA 1.825 57.629 56.100 -0.493 0.000 0.968 774 R CB -0.367 29.380 30.300 -0.922 0.000 0.861 774 R HN 0.416 nan 8.270 nan 0.000 0.440 775 M N -0.633 118.922 119.600 -0.075 0.000 2.080 775 M HA -0.247 4.236 4.480 0.005 0.000 0.260 775 M C 2.436 178.887 176.300 0.252 0.000 1.068 775 M CA 1.660 57.047 55.300 0.145 0.000 1.109 775 M CB -0.539 32.045 32.600 -0.026 0.000 1.342 775 M HN 0.305 nan 8.290 nan 0.000 0.405 776 H N 0.344 119.533 119.070 0.198 0.000 2.326 776 H HA -0.121 4.438 4.556 0.005 0.000 0.301 776 H C 1.791 177.103 175.328 -0.026 0.000 1.081 776 H CA 1.542 57.660 56.048 0.117 0.000 1.334 776 H CB 0.230 29.993 29.762 0.001 0.000 1.385 776 H HN 0.066 nan 8.280 nan 0.000 0.504 777 K N 0.791 121.067 120.400 -0.208 0.000 2.211 777 K HA -0.076 4.247 4.320 0.005 0.000 0.203 777 K C 2.395 178.983 176.600 -0.020 0.000 1.050 777 K CA 1.119 57.263 56.287 -0.238 0.000 0.945 777 K CB -0.369 31.922 32.500 -0.348 0.000 0.732 777 K HN 0.384 nan 8.250 nan 0.000 0.451 778 S N 0.217 115.933 115.700 0.027 0.000 2.507 778 S HA -0.087 4.386 4.470 0.005 0.000 0.235 778 S C 0.532 175.378 174.600 0.409 0.000 0.988 778 S CA 0.397 58.746 58.200 0.248 0.000 0.944 778 S CB -0.333 63.035 63.200 0.280 0.000 0.762 778 S HN 0.330 nan 8.310 nan 0.000 0.526 779 R N -0.071 120.529 120.500 0.166 0.000 3.953 779 R HA -0.175 4.168 4.340 0.005 0.000 0.340 779 R C 0.099 176.500 176.300 0.167 0.000 1.195 779 R CA 1.468 57.639 56.100 0.118 0.000 0.929 779 R CB -2.634 27.683 30.300 0.029 0.000 1.402 779 R HN 0.808 nan 8.270 nan 0.000 0.540 780 M N -3.517 116.105 119.600 0.038 0.000 3.004 780 M HA 0.243 4.726 4.480 0.005 0.000 0.365 780 M C 0.584 176.890 176.300 0.010 0.000 1.317 780 M CA -0.498 54.701 55.300 -0.169 0.000 0.821 780 M CB 0.344 32.516 32.600 -0.715 0.000 1.387 780 M HN 0.038 nan 8.290 nan 0.000 0.501 781 Y N 1.259 121.555 120.300 -0.006 0.000 2.145 781 Y HA -0.169 4.384 4.550 0.006 0.000 0.286 781 Y C 2.609 178.515 175.900 0.010 0.000 1.145 781 Y CA 2.534 60.655 58.100 0.035 0.000 1.148 781 Y CB -0.003 38.498 38.460 0.070 0.000 0.981 781 Y HN 0.587 nan 8.280 nan 0.000 0.507 782 S N -0.352 115.497 115.700 0.249 0.000 2.359 782 S HA -0.287 4.186 4.470 0.005 0.000 0.224 782 S C 1.850 176.461 174.600 0.018 0.000 1.035 782 S CA 1.907 60.196 58.200 0.149 0.000 1.018 782 S CB -0.272 63.006 63.200 0.129 0.000 0.876 782 S HN 0.641 nan 8.310 nan 0.000 0.448 783 Q N 0.074 119.861 119.800 -0.022 0.000 2.124 783 Q HA -0.013 4.330 4.340 0.005 0.000 0.202 783 Q C 2.487 178.431 176.000 -0.093 0.000 0.977 783 Q CA 1.644 57.408 55.803 -0.064 0.000 0.850 783 Q CB -0.732 27.935 28.738 -0.118 0.000 0.901 783 Q HN 0.604 nan 8.270 nan 0.000 0.429 784 C N -0.686 118.548 119.300 -0.110 0.000 2.425 784 C HA -0.079 4.384 4.460 0.005 0.000 0.277 784 C C 2.565 177.412 174.990 -0.237 0.000 1.280 784 C CA 0.419 59.351 59.018 -0.142 0.000 1.744 784 C CB -0.805 26.869 27.740 -0.110 0.000 1.989 784 C HN 0.344 nan 8.230 nan 0.000 0.491 785 V N 0.964 120.702 119.914 -0.295 0.000 2.332 785 V HA -0.240 3.883 4.120 0.005 0.000 0.248 785 V C 2.605 178.392 176.094 -0.513 0.000 1.055 785 V CA 1.898 63.963 62.300 -0.392 0.000 1.038 785 V CB -0.636 31.036 31.823 -0.252 0.000 0.651 785 V HN 0.520 nan 8.190 nan 0.000 0.450 786 R N -0.718 119.624 120.500 -0.264 0.000 2.081 786 R HA -0.099 4.244 4.340 0.005 0.000 0.235 786 R C 2.333 178.572 176.300 -0.101 0.000 1.131 786 R CA 1.582 57.600 56.100 -0.137 0.000 0.960 786 R CB -0.375 29.914 30.300 -0.018 0.000 0.856 786 R HN 0.450 nan 8.270 nan 0.000 0.436 787 M N -0.200 119.331 119.600 -0.115 0.000 2.159 787 M HA -0.167 4.316 4.480 0.005 0.000 0.263 787 M C 2.438 178.666 176.300 -0.120 0.000 1.063 787 M CA 1.521 56.765 55.300 -0.094 0.000 1.110 787 M CB -0.285 32.253 32.600 -0.103 0.000 1.374 787 M HN 0.086 nan 8.290 nan 0.000 0.411 788 R N -0.432 119.959 120.500 -0.180 0.000 2.081 788 R HA -0.163 4.180 4.340 0.005 0.000 0.235 788 R C 2.090 178.348 176.300 -0.070 0.000 1.131 788 R CA 1.473 57.481 56.100 -0.154 0.000 0.960 788 R CB -0.147 30.046 30.300 -0.178 0.000 0.856 788 R HN 0.396 nan 8.270 nan 0.000 0.436 789 H N 0.331 119.368 119.070 -0.055 0.000 2.387 789 H HA -0.140 4.419 4.556 0.005 0.000 0.299 789 H C 1.902 177.171 175.328 -0.098 0.000 1.090 789 H CA 1.392 57.434 56.048 -0.010 0.000 1.332 789 H CB -0.406 29.421 29.762 0.108 0.000 1.386 789 H HN 0.186 nan 8.280 nan 0.000 0.516 790 L N 0.181 121.417 121.223 0.022 0.000 2.017 790 L HA -0.147 4.196 4.340 0.005 0.000 0.208 790 L C 2.602 179.301 176.870 -0.286 0.000 1.073 790 L CA 1.891 56.670 54.840 -0.102 0.000 0.745 790 L CB -0.916 41.126 42.059 -0.030 0.000 0.894 790 L HN 0.155 nan 8.230 nan 0.000 0.432 791 S N -1.084 114.520 115.700 -0.161 0.000 2.370 791 S HA -0.276 4.197 4.470 0.005 0.000 0.226 791 S C 1.981 176.415 174.600 -0.276 0.000 1.033 791 S CA 1.729 59.883 58.200 -0.077 0.000 1.011 791 S CB -0.293 62.876 63.200 -0.052 0.000 0.852 791 S HN 0.692 nan 8.310 nan 0.000 0.457 792 Q N 0.082 119.600 119.800 -0.469 0.000 2.226 792 Q HA -0.076 4.267 4.340 0.005 0.000 0.204 792 Q C 2.106 177.396 176.000 -1.183 0.000 0.975 792 Q CA 1.182 56.412 55.803 -0.955 0.000 0.866 792 Q CB -0.111 27.791 28.738 -1.394 0.000 0.915 792 Q HN 0.542 nan 8.270 nan 0.000 0.440 793 E N 0.095 119.869 120.200 -0.709 0.000 2.160 793 E HA -0.169 4.184 4.350 0.005 0.000 0.195 793 E C 1.627 177.976 176.600 -0.417 0.000 0.991 793 E CA 0.921 57.128 56.400 -0.321 0.000 0.810 793 E CB -0.128 29.436 29.700 -0.227 0.000 0.742 793 E HN 0.370 nan 8.360 nan 0.000 0.466 794 F N 0.584 120.220 119.950 -0.524 0.000 2.216 794 F HA -0.060 4.472 4.527 0.008 0.000 0.300 794 F C 2.474 177.660 175.800 -1.023 0.000 1.085 794 F CA 1.251 58.821 58.000 -0.716 0.000 1.326 794 F CB -0.886 37.529 39.000 -0.976 0.000 1.027 794 F HN 0.070 nan 8.300 nan 0.000 0.497 795 G N -0.948 107.250 108.800 -1.005 0.000 2.395 795 G HA2 -0.171 3.792 3.960 0.005 0.000 0.214 795 G HA3 -0.171 3.792 3.960 0.005 0.000 0.214 795 G C 1.440 176.264 174.900 -0.126 0.000 1.177 795 G CA 0.342 45.136 45.100 -0.510 0.000 0.794 795 G HN 0.226 nan 8.290 nan 0.000 0.532 796 W N 0.886 122.115 121.300 -0.118 0.000 2.338 796 W HA 0.078 4.742 4.660 0.007 0.000 0.304 796 W C 2.290 178.782 176.519 -0.044 0.000 1.212 796 W CA 0.476 57.783 57.345 -0.063 0.000 1.264 796 W CB -0.989 28.427 29.460 -0.073 0.000 1.142 796 W HN 0.143 nan 8.180 nan 0.000 0.512 797 L N -0.097 121.218 121.223 0.154 0.000 2.558 797 L HA 0.031 4.374 4.340 0.005 0.000 0.225 797 L C 0.702 177.633 176.870 0.102 0.000 1.128 797 L CA 0.355 55.261 54.840 0.111 0.000 0.868 797 L CB -0.736 41.374 42.059 0.085 0.000 1.006 797 L HN -0.006 nan 8.230 nan 0.000 0.454 798 Q N 0.873 120.719 119.800 0.077 0.000 2.452 798 Q HA -0.199 4.144 4.340 0.005 0.000 0.318 798 Q C -0.302 175.795 176.000 0.162 0.000 1.386 798 Q CA 0.175 56.043 55.803 0.109 0.000 0.872 798 Q CB -1.307 27.503 28.738 0.119 0.000 1.151 798 Q HN 0.285 nan 8.270 nan 0.000 0.417 799 I N 1.567 122.256 120.570 0.198 0.000 2.683 799 I HA -0.014 4.159 4.170 0.005 0.000 0.286 799 I C 1.672 178.020 176.117 0.386 0.000 1.175 799 I CA 0.918 62.410 61.300 0.319 0.000 1.429 799 I CB 0.059 38.370 38.000 0.518 0.000 1.371 799 I HN 0.279 nan 8.210 nan 0.000 0.569 800 T N 4.593 119.324 114.554 0.295 0.000 2.882 800 T HA 0.275 4.628 4.350 0.005 0.000 0.287 800 T C -1.745 173.101 174.700 0.244 0.000 1.014 800 T CA -1.565 60.699 62.100 0.273 0.000 1.049 800 T CB 1.287 70.266 68.868 0.184 0.000 1.001 800 T HN 0.321 nan 8.240 nan 0.000 0.525 801 P HA -0.115 nan 4.420 nan 0.000 0.216 801 P C 1.488 178.806 177.300 0.029 0.000 1.150 801 P CA 1.138 64.271 63.100 0.055 0.000 0.843 801 P CB 0.025 31.815 31.700 0.151 0.000 0.787 802 Q N -0.335 119.515 119.800 0.083 0.000 2.079 802 Q HA -0.142 4.201 4.340 0.005 0.000 0.200 802 Q C 2.089 178.148 176.000 0.098 0.000 0.974 802 Q CA 1.414 57.266 55.803 0.082 0.000 0.840 802 Q CB -0.854 27.942 28.738 0.096 0.000 0.898 802 Q HN 0.399 nan 8.270 nan 0.000 0.430 803 E N -0.212 120.064 120.200 0.127 0.000 2.077 803 E HA -0.193 4.160 4.350 0.005 0.000 0.193 803 E C 1.635 178.331 176.600 0.160 0.000 0.989 803 E CA 1.052 57.547 56.400 0.158 0.000 0.800 803 E CB -0.248 29.566 29.700 0.191 0.000 0.746 803 E HN 0.322 nan 8.360 nan 0.000 0.452 804 F N 1.582 121.485 119.950 -0.079 0.000 2.095 804 F HA -0.215 4.315 4.527 0.004 0.000 0.298 804 F C 1.876 177.637 175.800 -0.064 0.000 1.104 804 F CA 1.432 59.303 58.000 -0.216 0.000 1.232 804 F CB -0.298 38.026 39.000 -1.128 0.000 0.987 804 F HN -0.088 nan 8.300 nan 0.000 0.475 805 L N -0.631 120.401 121.223 -0.319 0.000 2.046 805 L HA -0.285 4.058 4.340 0.005 0.000 0.208 805 L C 2.669 179.498 176.870 -0.069 0.000 1.077 805 L CA 1.452 56.114 54.840 -0.297 0.000 0.747 805 L CB -1.073 40.937 42.059 -0.082 0.000 0.896 805 L HN 0.308 nan 8.230 nan 0.000 0.432 806 C N -0.649 118.694 119.300 0.073 0.000 2.446 806 C HA -0.151 4.312 4.460 0.005 0.000 0.277 806 C C 2.909 178.014 174.990 0.192 0.000 1.275 806 C CA 0.608 59.766 59.018 0.234 0.000 1.727 806 C CB -0.584 27.316 27.740 0.267 0.000 2.010 806 C HN 0.478 nan 8.230 nan 0.000 0.486 807 M N 0.520 120.185 119.600 0.107 0.000 2.080 807 M HA -0.205 4.278 4.480 0.005 0.000 0.260 807 M C 2.362 178.597 176.300 -0.109 0.000 1.068 807 M CA 1.763 57.088 55.300 0.041 0.000 1.109 807 M CB -0.568 32.118 32.600 0.144 0.000 1.342 807 M HN 0.379 nan 8.290 nan 0.000 0.405 808 K N 0.379 120.696 120.400 -0.139 0.000 2.057 808 K HA -0.130 4.193 4.320 0.005 0.000 0.207 808 K C 1.917 178.544 176.600 0.044 0.000 1.049 808 K CA 1.432 57.606 56.287 -0.187 0.000 0.931 808 K CB -0.084 32.194 32.500 -0.370 0.000 0.714 808 K HN 0.282 nan 8.250 nan 0.000 0.440 809 A N 1.092 124.045 122.820 0.221 0.000 1.902 809 A HA -0.161 4.162 4.320 0.005 0.000 0.217 809 A C 2.010 179.701 177.584 0.178 0.000 1.181 809 A CA 1.334 53.580 52.037 0.348 0.000 0.623 809 A CB -0.611 18.698 19.000 0.515 0.000 0.818 809 A HN 0.379 nan 8.150 nan 0.000 0.443 810 L N -0.255 121.112 121.223 0.241 0.000 2.131 810 L HA -0.066 4.277 4.340 0.005 0.000 0.210 810 L C 2.174 179.097 176.870 0.087 0.000 1.092 810 L CA 1.390 56.379 54.840 0.248 0.000 0.759 810 L CB -0.482 41.740 42.059 0.271 0.000 0.903 810 L HN 0.409 nan 8.230 nan 0.000 0.435 811 L N -1.389 119.813 121.223 -0.036 0.000 2.127 811 L HA -0.226 4.117 4.340 0.005 0.000 0.211 811 L C 2.386 179.204 176.870 -0.087 0.000 1.089 811 L CA 0.761 55.544 54.840 -0.095 0.000 0.757 811 L CB -0.598 41.347 42.059 -0.190 0.000 0.899 811 L HN 0.343 nan 8.230 nan 0.000 0.434 812 L N -0.688 120.427 121.223 -0.181 0.000 2.191 812 L HA -0.159 4.184 4.340 0.005 0.000 0.212 812 L C 1.219 177.836 176.870 -0.422 0.000 1.103 812 L CA 1.771 56.391 54.840 -0.367 0.000 0.769 812 L CB -0.313 41.325 42.059 -0.703 0.000 0.908 812 L HN 0.065 nan 8.230 nan 0.000 0.438 813 F N -1.576 118.414 119.950 0.067 0.000 2.837 813 F HA 0.315 4.845 4.527 0.005 0.000 0.298 813 F C 1.486 177.404 175.800 0.197 0.000 1.161 813 F CA -0.158 57.916 58.000 0.124 0.000 1.353 813 F CB -0.424 38.431 39.000 -0.242 0.000 0.951 813 F HN -0.090 nan 8.300 nan 0.000 0.508 814 S N 0.620 116.439 115.700 0.198 0.000 2.663 814 S HA 0.395 4.868 4.470 0.005 0.000 0.243 814 S C -0.001 174.601 174.600 0.003 0.000 1.009 814 S CA -0.137 58.105 58.200 0.069 0.000 0.988 814 S CB 0.223 63.404 63.200 -0.031 0.000 0.896 814 S HN 0.324 nan 8.310 nan 0.000 0.502 815 I N 2.034 122.647 120.570 0.072 0.000 2.627 815 I HA 0.541 4.713 4.170 0.005 0.000 0.288 815 I C -1.813 174.303 176.117 -0.003 0.000 1.202 815 I CA -1.000 60.290 61.300 -0.017 0.000 1.050 815 I CB 1.327 39.312 38.000 -0.025 0.000 1.264 815 I HN 0.194 nan 8.210 nan 0.000 0.429 816 I N 4.549 125.042 120.570 -0.129 0.000 3.102 816 I HA 0.735 4.908 4.170 0.005 0.000 0.310 816 I C -2.865 173.113 176.117 -0.233 0.000 1.246 816 I CA -2.539 58.658 61.300 -0.173 0.000 0.979 816 I CB 2.051 39.850 38.000 -0.334 0.000 1.267 816 I HN 0.203 nan 8.210 nan 0.000 0.451 817 P HA 0.109 nan 4.420 nan 0.000 0.269 817 P C 0.943 178.159 177.300 -0.141 0.000 1.209 817 P CA -0.256 62.734 63.100 -0.183 0.000 0.776 817 P CB 1.091 32.737 31.700 -0.091 0.000 0.876 818 V N 2.078 121.917 119.914 -0.125 0.000 2.469 818 V HA -0.253 3.870 4.120 0.005 0.000 0.251 818 V C 1.077 177.129 176.094 -0.070 0.000 1.064 818 V CA 2.336 64.583 62.300 -0.088 0.000 1.066 818 V CB -1.350 30.428 31.823 -0.074 0.000 0.667 818 V HN 0.568 nan 8.190 nan 0.000 0.461 819 D N -0.128 120.231 120.400 -0.068 0.000 2.363 819 D HA 0.355 4.998 4.640 0.005 0.000 0.226 819 D C 1.089 177.354 176.300 -0.057 0.000 1.020 819 D CA 0.913 54.881 54.000 -0.053 0.000 0.892 819 D CB -0.079 40.694 40.800 -0.045 0.000 0.900 819 D HN 0.557 nan 8.370 nan 0.000 0.531 820 G N -0.281 108.472 108.800 -0.078 0.000 2.795 820 G HA2 -0.198 3.765 3.960 0.005 0.000 0.664 820 G HA3 -0.198 3.765 3.960 0.005 0.000 0.664 820 G C -0.523 174.321 174.900 -0.092 0.000 1.381 820 G CA -0.848 44.196 45.100 -0.094 0.000 0.853 820 G HN 0.186 nan 8.290 nan 0.000 0.545 821 L N 0.129 121.281 121.223 -0.117 0.000 2.469 821 L HA 0.410 4.753 4.340 0.005 0.000 0.253 821 L C 2.134 178.956 176.870 -0.079 0.000 1.143 821 L CA -0.748 54.035 54.840 -0.095 0.000 0.804 821 L CB 0.683 42.666 42.059 -0.127 0.000 1.214 821 L HN 0.799 nan 8.230 nan 0.000 0.476 822 K N 0.308 120.646 120.400 -0.104 0.000 2.063 822 K HA -0.128 4.195 4.320 0.005 0.000 0.208 822 K C 0.541 177.060 176.600 -0.135 0.000 1.048 822 K CA 1.282 57.459 56.287 -0.184 0.000 0.928 822 K CB -0.059 32.194 32.500 -0.411 0.000 0.713 822 K HN 0.362 nan 8.250 nan 0.000 0.442 823 N N 0.796 119.457 118.700 -0.065 0.000 2.904 823 N HA 0.012 4.755 4.740 0.005 0.000 0.257 823 N C 0.174 175.758 175.510 0.122 0.000 1.363 823 N CA 0.030 53.086 53.050 0.011 0.000 0.856 823 N CB 1.307 39.762 38.487 -0.053 0.000 1.166 823 N HN -0.014 nan 8.380 nan 0.000 0.499 824 Q N 1.562 121.415 119.800 0.090 0.000 2.119 824 Q HA 0.001 4.344 4.340 0.005 0.000 0.201 824 Q C 1.117 177.241 176.000 0.208 0.000 0.972 824 Q CA 1.764 57.638 55.803 0.119 0.000 0.847 824 Q CB 0.308 29.070 28.738 0.039 0.000 0.903 824 Q HN 0.249 nan 8.270 nan 0.000 0.433 825 K N -0.720 119.796 120.400 0.194 0.000 2.026 825 K HA -0.084 4.239 4.320 0.005 0.000 0.208 825 K C 1.622 178.334 176.600 0.186 0.000 1.048 825 K CA 1.354 57.745 56.287 0.174 0.000 0.929 825 K CB -0.406 32.194 32.500 0.167 0.000 0.713 825 K HN 0.182 nan 8.250 nan 0.000 0.439 826 F N -0.540 119.443 119.950 0.054 0.000 2.134 826 F HA -0.095 4.435 4.527 0.004 0.000 0.299 826 F C 2.032 177.852 175.800 0.034 0.000 1.097 826 F CA 0.902 58.920 58.000 0.031 0.000 1.264 826 F CB -0.615 38.403 39.000 0.029 0.000 1.001 826 F HN -0.004 nan 8.300 nan 0.000 0.479 827 F N 1.290 121.323 119.950 0.138 0.000 2.095 827 F HA -0.244 4.286 4.527 0.005 0.000 0.298 827 F C 2.162 177.947 175.800 -0.025 0.000 1.104 827 F CA 1.849 59.876 58.000 0.045 0.000 1.232 827 F CB -0.484 38.561 39.000 0.075 0.000 0.987 827 F HN -0.130 nan 8.300 nan 0.000 0.475 828 D N 0.192 120.703 120.400 0.185 0.000 2.144 828 D HA -0.206 4.437 4.640 0.005 0.000 0.199 828 D C 2.130 178.361 176.300 -0.114 0.000 0.984 828 D CA 1.497 55.527 54.000 0.051 0.000 0.834 828 D CB -0.441 40.421 40.800 0.103 0.000 0.955 828 D HN 0.546 nan 8.370 nan 0.000 0.465 829 E N -0.133 119.992 120.200 -0.126 0.000 2.072 829 E HA -0.153 4.200 4.350 0.005 0.000 0.191 829 E C 2.060 178.527 176.600 -0.222 0.000 0.985 829 E CA 0.397 56.692 56.400 -0.174 0.000 0.801 829 E CB -0.043 29.523 29.700 -0.224 0.000 0.750 829 E HN 0.037 nan 8.360 nan 0.000 0.452 830 L N 1.453 122.500 121.223 -0.292 0.000 2.017 830 L HA -0.158 4.185 4.340 0.005 0.000 0.208 830 L C 2.516 179.099 176.870 -0.479 0.000 1.073 830 L CA 1.877 56.492 54.840 -0.374 0.000 0.745 830 L CB -0.537 41.221 42.059 -0.501 0.000 0.894 830 L HN 0.053 nan 8.230 nan 0.000 0.432 831 R N -0.795 119.298 120.500 -0.677 0.000 2.083 831 R HA -0.237 4.106 4.340 0.005 0.000 0.237 831 R C 2.402 178.598 176.300 -0.173 0.000 1.137 831 R CA 2.159 57.957 56.100 -0.504 0.000 0.951 831 R CB -0.453 29.541 30.300 -0.511 0.000 0.851 831 R HN 0.463 nan 8.270 nan 0.000 0.434 832 M N 0.921 120.428 119.600 -0.155 0.000 2.082 832 M HA -0.242 4.241 4.480 0.005 0.000 0.258 832 M C 1.233 177.484 176.300 -0.081 0.000 1.069 832 M CA 2.073 57.326 55.300 -0.078 0.000 1.102 832 M CB -0.234 32.313 32.600 -0.087 0.000 1.336 832 M HN 0.183 nan 8.290 nan 0.000 0.404 833 N N -0.422 118.199 118.700 -0.132 0.000 2.166 833 N HA -0.153 4.590 4.740 0.005 0.000 0.186 833 N C 1.414 176.757 175.510 -0.278 0.000 1.019 833 N CA 1.484 54.409 53.050 -0.207 0.000 0.856 833 N CB -0.648 37.696 38.487 -0.239 0.000 0.993 833 N HN 0.523 nan 8.380 nan 0.000 0.426 834 Y N 0.997 121.165 120.300 -0.221 0.000 2.314 834 Y HA 0.091 4.644 4.550 0.004 0.000 0.293 834 Y C 2.184 178.075 175.900 -0.015 0.000 1.129 834 Y CA 0.479 58.508 58.100 -0.118 0.000 1.201 834 Y CB -0.204 38.266 38.460 0.017 0.000 0.999 834 Y HN 0.015 nan 8.280 nan 0.000 0.541 835 I N -0.319 120.338 120.570 0.144 0.000 2.252 835 I HA -0.292 3.881 4.170 0.005 0.000 0.245 835 I C 2.183 178.364 176.117 0.107 0.000 1.102 835 I CA 1.322 62.751 61.300 0.214 0.000 1.385 835 I CB -0.292 37.870 38.000 0.270 0.000 1.064 835 I HN 0.100 nan 8.210 nan 0.000 0.414 836 K N 0.504 120.891 120.400 -0.022 0.000 2.063 836 K HA -0.191 4.132 4.320 0.005 0.000 0.208 836 K C 2.056 178.577 176.600 -0.132 0.000 1.048 836 K CA 1.255 57.486 56.287 -0.093 0.000 0.928 836 K CB -0.089 32.325 32.500 -0.144 0.000 0.713 836 K HN 0.244 nan 8.250 nan 0.000 0.442 837 E N 0.885 120.931 120.200 -0.257 0.000 2.077 837 E HA -0.192 4.161 4.350 0.005 0.000 0.193 837 E C 2.048 178.624 176.600 -0.040 0.000 0.989 837 E CA 0.788 56.995 56.400 -0.321 0.000 0.800 837 E CB -0.263 28.892 29.700 -0.909 0.000 0.746 837 E HN 0.156 nan 8.360 nan 0.000 0.452 838 L N 1.831 123.094 121.223 0.067 0.000 2.017 838 L HA -0.182 4.161 4.340 0.005 0.000 0.208 838 L C 1.956 178.940 176.870 0.190 0.000 1.073 838 L CA 2.163 57.106 54.840 0.172 0.000 0.745 838 L CB -0.718 41.475 42.059 0.224 0.000 0.894 838 L HN -0.023 nan 8.230 nan 0.000 0.432 839 D N -0.825 119.681 120.400 0.177 0.000 2.149 839 D HA -0.228 4.415 4.640 0.005 0.000 0.198 839 D C 2.257 178.578 176.300 0.035 0.000 0.990 839 D CA 1.431 55.477 54.000 0.076 0.000 0.839 839 D CB 0.010 40.732 40.800 -0.130 0.000 0.948 839 D HN 0.314 nan 8.370 nan 0.000 0.460 840 R N -0.659 119.848 120.500 0.012 0.000 2.115 840 R HA -0.040 4.303 4.340 0.005 0.000 0.230 840 R C 1.923 178.251 176.300 0.047 0.000 1.111 840 R CA 1.317 57.421 56.100 0.007 0.000 0.976 840 R CB -0.254 30.032 30.300 -0.024 0.000 0.870 840 R HN 0.440 nan 8.270 nan 0.000 0.445 841 I N -0.844 119.775 120.570 0.082 0.000 3.883 841 I HA 0.118 4.291 4.170 0.005 0.000 0.326 841 I C 0.804 176.989 176.117 0.113 0.000 1.283 841 I CA -0.414 60.947 61.300 0.101 0.000 1.161 841 I CB -0.355 37.721 38.000 0.127 0.000 1.012 841 I HN -0.071 nan 8.210 nan 0.000 0.421 842 I N 0.891 121.537 120.570 0.125 0.000 2.845 842 I HA 0.273 4.446 4.170 0.005 0.000 0.296 842 I C 0.535 176.719 176.117 0.112 0.000 1.216 842 I CA -0.147 61.236 61.300 0.138 0.000 1.438 842 I CB 0.316 38.422 38.000 0.177 0.000 1.342 842 I HN 0.181 nan 8.210 nan 0.000 0.577 843 A N 7.397 130.285 122.820 0.114 0.000 2.539 843 A HA 0.537 4.860 4.320 0.005 0.000 0.306 843 A C 0.179 177.818 177.584 0.091 0.000 1.392 843 A CA -0.139 51.958 52.037 0.100 0.000 1.060 843 A CB -0.756 18.308 19.000 0.108 0.000 1.134 843 A HN 1.057 nan 8.150 nan 0.000 0.542 844 c N 0.551 119.197 118.600 0.077 0.000 3.332 844 c HA 0.776 5.349 4.570 0.005 0.000 0.329 844 c C -0.792 173.329 174.090 0.052 0.000 1.434 844 c CA -1.209 55.160 56.329 0.067 0.000 1.314 844 c CB 1.445 43.998 42.510 0.073 0.000 1.664 844 c HN 0.610 nan 8.230 nan 0.000 0.457 845 K N 0.537 120.963 120.400 0.044 0.000 2.240 845 K HA 0.403 4.726 4.320 0.005 0.000 0.271 845 K C 0.709 177.326 176.600 0.028 0.000 1.018 845 K CA -0.127 56.181 56.287 0.034 0.000 0.874 845 K CB 1.436 33.955 32.500 0.031 0.000 1.098 845 K HN 0.758 nan 8.250 nan 0.000 0.458 846 R N 1.889 122.403 120.500 0.023 0.000 2.115 846 R HA -0.087 4.256 4.340 0.005 0.000 0.230 846 R C 1.554 177.862 176.300 0.012 0.000 1.111 846 R CA 1.107 57.217 56.100 0.015 0.000 0.976 846 R CB -0.109 30.198 30.300 0.011 0.000 0.870 846 R HN 0.400 nan 8.270 nan 0.000 0.445 847 K N 0.781 121.189 120.400 0.013 0.000 2.211 847 K HA -0.070 4.253 4.320 0.005 0.000 0.204 847 K C 0.090 176.697 176.600 0.011 0.000 1.047 847 K CA 1.085 57.379 56.287 0.011 0.000 0.935 847 K CB -0.021 32.486 32.500 0.012 0.000 0.728 847 K HN 0.006 nan 8.250 nan 0.000 0.452 848 N N 0.111 118.820 118.700 0.015 0.000 2.936 848 N HA 0.167 4.910 4.740 0.005 0.000 0.243 848 N C -2.395 173.125 175.510 0.017 0.000 1.149 848 N CA -1.888 51.171 53.050 0.015 0.000 0.914 848 N CB 1.231 39.729 38.487 0.018 0.000 1.179 848 N HN -0.093 nan 8.380 nan 0.000 0.502 849 P HA -0.091 nan 4.420 nan 0.000 0.217 849 P C 1.082 178.392 177.300 0.016 0.000 1.148 849 P CA 1.395 64.501 63.100 0.010 0.000 0.828 849 P CB 0.341 32.042 31.700 0.003 0.000 0.783 850 T N -0.835 113.728 114.554 0.015 0.000 2.833 850 T HA -0.154 4.199 4.350 0.005 0.000 0.269 850 T C 1.993 176.712 174.700 0.031 0.000 1.054 850 T CA 1.830 63.941 62.100 0.017 0.000 1.135 850 T CB -0.844 68.029 68.868 0.009 0.000 0.869 850 T HN 0.307 nan 8.240 nan 0.000 0.466 851 S N 0.917 116.638 115.700 0.035 0.000 2.356 851 S HA -0.145 4.328 4.470 0.005 0.000 0.223 851 S C 2.344 176.985 174.600 0.069 0.000 1.032 851 S CA 1.176 59.406 58.200 0.049 0.000 1.005 851 S CB -1.199 62.028 63.200 0.044 0.000 0.867 851 S HN 0.600 nan 8.310 nan 0.000 0.449 852 c N 1.794 120.432 118.600 0.062 0.000 2.429 852 c HA 0.034 4.607 4.570 0.005 0.000 0.277 852 c C 3.298 177.456 174.090 0.114 0.000 1.262 852 c CA 1.020 57.397 56.329 0.079 0.000 1.733 852 c CB -1.643 40.895 42.510 0.046 0.000 2.010 852 c HN 0.687 nan 8.230 nan 0.000 0.483 853 S N 0.215 115.968 115.700 0.089 0.000 2.356 853 S HA -0.201 4.272 4.470 0.005 0.000 0.223 853 S C 1.961 176.666 174.600 0.174 0.000 1.032 853 S CA 1.335 59.606 58.200 0.118 0.000 1.005 853 S CB -0.408 62.830 63.200 0.063 0.000 0.867 853 S HN 0.650 nan 8.310 nan 0.000 0.449 854 R N 1.072 121.645 120.500 0.121 0.000 2.081 854 R HA -0.075 4.268 4.340 0.005 0.000 0.235 854 R C 2.474 178.889 176.300 0.192 0.000 1.131 854 R CA 1.351 57.530 56.100 0.132 0.000 0.960 854 R CB -0.127 30.218 30.300 0.075 0.000 0.856 854 R HN 0.132 nan 8.270 nan 0.000 0.436 855 R N 0.001 120.599 120.500 0.165 0.000 2.073 855 R HA -0.160 4.183 4.340 0.005 0.000 0.234 855 R C 1.947 178.350 176.300 0.172 0.000 1.134 855 R CA 1.942 58.136 56.100 0.156 0.000 0.952 855 R CB -1.029 29.357 30.300 0.143 0.000 0.850 855 R HN 0.290 nan 8.270 nan 0.000 0.433 856 F N -0.042 119.950 119.950 0.071 0.000 2.126 856 F HA -0.224 4.306 4.527 0.005 0.000 0.299 856 F C 1.961 177.790 175.800 0.049 0.000 1.096 856 F CA 1.877 59.897 58.000 0.034 0.000 1.255 856 F CB -0.718 38.294 39.000 0.021 0.000 0.997 856 F HN 0.181 nan 8.300 nan 0.000 0.479 857 Y N 1.216 121.574 120.300 0.096 0.000 2.081 857 Y HA -0.331 4.222 4.550 0.005 0.000 0.280 857 Y C 2.519 178.382 175.900 -0.061 0.000 1.163 857 Y CA 2.415 60.535 58.100 0.034 0.000 1.135 857 Y CB -0.837 37.665 38.460 0.069 0.000 0.970 857 Y HN 0.210 nan 8.280 nan 0.000 0.498 858 Q N -0.200 119.609 119.800 0.015 0.000 2.096 858 Q HA -0.207 4.136 4.340 0.005 0.000 0.204 858 Q C 2.346 178.252 176.000 -0.156 0.000 0.982 858 Q CA 2.038 57.794 55.803 -0.077 0.000 0.850 858 Q CB -0.287 28.479 28.738 0.046 0.000 0.901 858 Q HN 0.528 nan 8.270 nan 0.000 0.422 859 L N 0.262 121.383 121.223 -0.170 0.000 2.093 859 L HA -0.147 4.196 4.340 0.005 0.000 0.208 859 L C 2.709 179.392 176.870 -0.312 0.000 1.085 859 L CA 1.598 56.327 54.840 -0.185 0.000 0.755 859 L CB -0.965 40.985 42.059 -0.182 0.000 0.904 859 L HN 0.439 nan 8.230 nan 0.000 0.435 860 T N -3.377 110.847 114.554 -0.551 0.000 2.821 860 T HA -0.119 4.234 4.350 0.005 0.000 0.267 860 T C 1.937 176.542 174.700 -0.159 0.000 1.046 860 T CA 0.514 62.251 62.100 -0.604 0.000 1.139 860 T CB -0.101 68.167 68.868 -1.001 0.000 0.871 860 T HN 0.065 nan 8.240 nan 0.000 0.454 861 K N 0.892 121.141 120.400 -0.251 0.000 2.057 861 K HA 0.099 4.422 4.320 0.005 0.000 0.207 861 K C 2.248 178.800 176.600 -0.080 0.000 1.049 861 K CA 0.806 56.958 56.287 -0.226 0.000 0.931 861 K CB -0.860 31.357 32.500 -0.472 0.000 0.714 861 K HN 0.356 nan 8.250 nan 0.000 0.440 862 L N 1.357 122.534 121.223 -0.077 0.000 2.017 862 L HA -0.118 4.225 4.340 0.005 0.000 0.208 862 L C 2.142 179.043 176.870 0.051 0.000 1.073 862 L CA 1.410 56.249 54.840 -0.001 0.000 0.745 862 L CB -0.598 41.469 42.059 0.014 0.000 0.894 862 L HN 0.058 nan 8.230 nan 0.000 0.432 863 L N -0.438 120.799 121.223 0.024 0.000 2.013 863 L HA -0.271 4.072 4.340 0.005 0.000 0.212 863 L C 2.305 179.225 176.870 0.082 0.000 1.073 863 L CA 1.636 56.481 54.840 0.009 0.000 0.753 863 L CB -0.869 41.219 42.059 0.048 0.000 0.890 863 L HN 0.305 nan 8.230 nan 0.000 0.432 864 D N -0.560 119.946 120.400 0.178 0.000 2.149 864 D HA -0.173 4.470 4.640 0.005 0.000 0.198 864 D C 2.358 178.793 176.300 0.225 0.000 0.990 864 D CA 1.634 55.804 54.000 0.283 0.000 0.839 864 D CB -0.168 40.855 40.800 0.372 0.000 0.948 864 D HN 0.361 nan 8.370 nan 0.000 0.460 865 S N -0.309 115.470 115.700 0.132 0.000 2.474 865 S HA -0.081 4.392 4.470 0.005 0.000 0.235 865 S C 2.042 176.704 174.600 0.104 0.000 0.997 865 S CA 0.486 58.749 58.200 0.105 0.000 0.949 865 S CB -0.321 62.918 63.200 0.066 0.000 0.766 865 S HN 0.084 nan 8.310 nan 0.000 0.517 866 V N 1.742 121.715 119.914 0.097 0.000 2.427 866 V HA -0.125 3.998 4.120 0.005 0.000 0.248 866 V C 2.949 179.074 176.094 0.051 0.000 1.051 866 V CA 1.625 63.974 62.300 0.082 0.000 1.048 866 V CB -0.743 31.107 31.823 0.045 0.000 0.666 866 V HN 0.482 nan 8.190 nan 0.000 0.456 867 Q N -0.243 119.596 119.800 0.065 0.000 2.050 867 Q HA -0.143 4.200 4.340 0.005 0.000 0.202 867 Q C 0.258 176.309 176.000 0.085 0.000 0.980 867 Q CA 1.868 57.697 55.803 0.044 0.000 0.840 867 Q CB -1.924 26.807 28.738 -0.013 0.000 0.898 867 Q HN 0.533 nan 8.270 nan 0.000 0.424 868 P HA -0.072 nan 4.420 nan 0.000 0.219 868 P C 1.379 178.714 177.300 0.058 0.000 1.150 868 P CA 0.786 63.948 63.100 0.103 0.000 0.814 868 P CB -0.068 31.693 31.700 0.101 0.000 0.787 869 I N 0.148 120.744 120.570 0.043 0.000 2.163 869 I HA -0.165 4.008 4.170 0.005 0.000 0.240 869 I C 2.301 178.394 176.117 -0.040 0.000 1.081 869 I CA 1.449 62.757 61.300 0.013 0.000 1.353 869 I CB -2.000 36.013 38.000 0.022 0.000 1.054 869 I HN -0.086 nan 8.210 nan 0.000 0.407 870 A N 0.810 123.582 122.820 -0.080 0.000 1.908 870 A HA -0.273 4.050 4.320 0.005 0.000 0.218 870 A C 2.451 179.879 177.584 -0.260 0.000 1.181 870 A CA 2.168 54.058 52.037 -0.244 0.000 0.627 870 A CB -0.617 18.233 19.000 -0.250 0.000 0.818 870 A HN 0.316 nan 8.150 nan 0.000 0.445 871 R N 0.385 120.864 120.500 -0.035 0.000 2.081 871 R HA -0.127 4.216 4.340 0.005 0.000 0.235 871 R C 1.923 178.275 176.300 0.087 0.000 1.131 871 R CA 2.170 58.321 56.100 0.086 0.000 0.960 871 R CB -0.636 29.723 30.300 0.097 0.000 0.856 871 R HN 0.700 nan 8.270 nan 0.000 0.436 872 E N -0.071 120.163 120.200 0.057 0.000 2.077 872 E HA -0.184 4.169 4.350 0.005 0.000 0.193 872 E C 1.995 178.666 176.600 0.119 0.000 0.989 872 E CA 1.565 58.019 56.400 0.089 0.000 0.800 872 E CB -0.174 29.564 29.700 0.064 0.000 0.746 872 E HN 0.343 nan 8.360 nan 0.000 0.452 873 L N 0.424 121.665 121.223 0.031 0.000 2.109 873 L HA -0.151 4.191 4.340 0.005 0.000 0.207 873 L C 2.482 179.442 176.870 0.149 0.000 1.086 873 L CA 0.766 55.637 54.840 0.052 0.000 0.760 873 L CB -0.523 41.492 42.059 -0.074 0.000 0.910 873 L HN 0.182 nan 8.230 nan 0.000 0.437 874 H N -0.380 118.746 119.070 0.093 0.000 2.352 874 H HA -0.214 4.345 4.556 0.005 0.000 0.299 874 H C 2.254 177.698 175.328 0.193 0.000 1.097 874 H CA 1.755 57.866 56.048 0.104 0.000 1.311 874 H CB -0.095 29.676 29.762 0.014 0.000 1.377 874 H HN 0.273 nan 8.280 nan 0.000 0.504 875 Q N 0.243 120.226 119.800 0.305 0.000 2.050 875 Q HA -0.124 4.219 4.340 0.005 0.000 0.202 875 Q C 2.288 178.493 176.000 0.341 0.000 0.980 875 Q CA 1.360 57.328 55.803 0.274 0.000 0.840 875 Q CB -0.686 28.174 28.738 0.203 0.000 0.898 875 Q HN 0.366 nan 8.270 nan 0.000 0.424 876 F N -0.088 119.978 119.950 0.195 0.000 2.095 876 F HA -0.213 4.317 4.527 0.005 0.000 0.298 876 F C 2.352 178.294 175.800 0.237 0.000 1.104 876 F CA 2.069 60.185 58.000 0.192 0.000 1.232 876 F CB -0.750 38.344 39.000 0.157 0.000 0.987 876 F HN 0.139 nan 8.300 nan 0.000 0.475 877 T N -0.351 114.489 114.554 0.476 0.000 2.821 877 T HA -0.223 4.130 4.350 0.005 0.000 0.267 877 T C 1.797 176.668 174.700 0.285 0.000 1.046 877 T CA 1.497 63.859 62.100 0.437 0.000 1.139 877 T CB -0.688 68.497 68.868 0.529 0.000 0.871 877 T HN 0.352 nan 8.240 nan 0.000 0.454 878 F N 2.083 122.123 119.950 0.151 0.000 2.102 878 F HA -0.068 4.462 4.527 0.005 0.000 0.298 878 F C 1.967 177.755 175.800 -0.020 0.000 1.105 878 F CA 1.773 59.802 58.000 0.050 0.000 1.239 878 F CB -0.422 38.614 39.000 0.060 0.000 0.991 878 F HN 0.123 nan 8.300 nan 0.000 0.474 879 D N 0.457 120.857 120.400 0.001 0.000 2.144 879 D HA -0.161 4.482 4.640 0.005 0.000 0.199 879 D C 2.229 178.390 176.300 -0.231 0.000 0.984 879 D CA 1.203 55.114 54.000 -0.147 0.000 0.834 879 D CB -0.590 40.184 40.800 -0.043 0.000 0.955 879 D HN 0.322 nan 8.370 nan 0.000 0.465 880 L N 0.572 121.683 121.223 -0.186 0.000 2.056 880 L HA -0.079 4.264 4.340 0.005 0.000 0.207 880 L C 2.056 178.885 176.870 -0.069 0.000 1.078 880 L CA 1.178 55.982 54.840 -0.060 0.000 0.749 880 L CB -0.694 41.419 42.059 0.090 0.000 0.901 880 L HN -0.000 nan 8.230 nan 0.000 0.433 881 L N -0.659 120.363 121.223 -0.335 0.000 2.046 881 L HA -0.187 4.156 4.340 0.005 0.000 0.208 881 L C 2.331 178.899 176.870 -0.504 0.000 1.077 881 L CA 1.692 56.050 54.840 -0.804 0.000 0.747 881 L CB -0.660 40.814 42.059 -0.975 0.000 0.896 881 L HN 0.221 nan 8.230 nan 0.000 0.432 882 I N 0.586 120.864 120.570 -0.486 0.000 2.264 882 I HA -0.264 3.909 4.170 0.005 0.000 0.248 882 I C 2.108 178.105 176.117 -0.199 0.000 1.111 882 I CA 1.754 62.831 61.300 -0.371 0.000 1.382 882 I CB -1.304 36.432 38.000 -0.439 0.000 1.060 882 I HN 0.543 nan 8.210 nan 0.000 0.418 883 K N 0.658 120.966 120.400 -0.153 0.000 2.397 883 K HA 0.150 4.473 4.320 0.005 0.000 0.202 883 K C 1.565 178.159 176.600 -0.010 0.000 1.022 883 K CA 0.441 56.693 56.287 -0.059 0.000 1.141 883 K CB -0.009 32.465 32.500 -0.044 0.000 0.857 883 K HN 0.178 nan 8.250 nan 0.000 0.514 884 S N 0.737 116.402 115.700 -0.058 0.000 2.382 884 S HA -0.197 4.276 4.470 0.005 0.000 0.228 884 S C 1.660 176.249 174.600 -0.019 0.000 1.027 884 S CA 0.824 59.022 58.200 -0.002 0.000 0.991 884 S CB -0.678 62.510 63.200 -0.020 0.000 0.823 884 S HN 0.430 nan 8.310 nan 0.000 0.469 885 H N 1.274 120.365 119.070 0.034 0.000 2.423 885 H HA 0.183 4.742 4.556 0.005 0.000 0.297 885 H C 2.086 177.433 175.328 0.032 0.000 1.075 885 H CA 1.557 57.623 56.048 0.030 0.000 1.342 885 H CB -0.350 29.416 29.762 0.007 0.000 1.395 885 H HN 0.482 nan 8.280 nan 0.000 0.530 886 M N 0.303 119.986 119.600 0.137 0.000 2.229 886 M HA -0.081 4.402 4.480 0.005 0.000 0.264 886 M C 1.898 178.252 176.300 0.089 0.000 1.063 886 M CA 1.123 56.475 55.300 0.088 0.000 1.114 886 M CB 0.219 32.851 32.600 0.053 0.000 1.387 886 M HN 0.093 nan 8.290 nan 0.000 0.420 887 V N -4.417 115.565 119.914 0.113 0.000 3.376 887 V HA 0.298 4.421 4.120 0.005 0.000 0.313 887 V C 0.483 176.670 176.094 0.155 0.000 1.393 887 V CA -0.306 62.089 62.300 0.159 0.000 1.125 887 V CB -0.349 31.631 31.823 0.262 0.000 1.037 887 V HN 0.422 nan 8.190 nan 0.000 0.440 888 S N -0.535 115.233 115.700 0.112 0.000 3.682 888 S HA -0.134 4.339 4.470 0.005 0.000 0.354 888 S C 0.163 174.786 174.600 0.039 0.000 1.034 888 S CA 0.796 59.045 58.200 0.083 0.000 1.084 888 S CB -1.866 61.379 63.200 0.074 0.000 0.903 888 S HN 0.751 nan 8.310 nan 0.000 0.470 889 V N 1.946 121.879 119.914 0.031 0.000 2.398 889 V HA 0.335 4.458 4.120 0.005 0.000 0.286 889 V C 0.291 176.376 176.094 -0.015 0.000 1.026 889 V CA -0.795 61.473 62.300 -0.054 0.000 0.868 889 V CB 1.674 33.444 31.823 -0.088 0.000 0.982 889 V HN 0.315 nan 8.190 nan 0.000 0.443 890 D N 4.069 124.417 120.400 -0.087 0.000 2.225 890 D HA 0.408 5.051 4.640 0.005 0.000 0.248 890 D C -0.782 175.446 176.300 -0.121 0.000 1.096 890 D CA 0.141 54.119 54.000 -0.036 0.000 0.863 890 D CB 1.606 42.379 40.800 -0.044 0.000 1.156 890 D HN 0.254 nan 8.370 nan 0.000 0.450 891 F N 2.206 122.104 119.950 -0.087 0.000 2.444 891 F HA 0.314 4.845 4.527 0.006 0.000 0.342 891 F C -1.702 174.063 175.800 -0.058 0.000 1.121 891 F CA -1.880 56.077 58.000 -0.071 0.000 0.997 891 F CB 1.442 40.397 39.000 -0.074 0.000 1.130 891 F HN 0.038 nan 8.300 nan 0.000 0.454 892 P HA 0.098 nan 4.420 nan 0.000 0.273 892 P C 0.704 178.035 177.300 0.050 0.000 1.250 892 P CA -0.348 62.775 63.100 0.037 0.000 0.793 892 P CB 0.626 32.319 31.700 -0.012 0.000 1.011 893 E N 0.263 120.476 120.200 0.021 0.000 2.049 893 E HA -0.261 4.092 4.350 0.005 0.000 0.198 893 E C 1.694 178.293 176.600 -0.002 0.000 1.007 893 E CA 1.349 57.757 56.400 0.012 0.000 0.809 893 E CB -0.639 29.062 29.700 0.002 0.000 0.749 893 E HN 0.273 nan 8.360 nan 0.000 0.450 894 M N -0.126 119.458 119.600 -0.027 0.000 2.099 894 M HA -0.111 4.372 4.480 0.005 0.000 0.262 894 M C 2.394 178.648 176.300 -0.077 0.000 1.067 894 M CA 1.431 56.695 55.300 -0.060 0.000 1.124 894 M CB -0.016 32.528 32.600 -0.093 0.000 1.353 894 M HN 0.155 nan 8.290 nan 0.000 0.410 895 M N -0.429 119.130 119.600 -0.068 0.000 2.080 895 M HA -0.169 4.314 4.480 0.005 0.000 0.260 895 M C 2.411 178.763 176.300 0.086 0.000 1.068 895 M CA 2.019 57.303 55.300 -0.026 0.000 1.109 895 M CB -1.546 31.091 32.600 0.061 0.000 1.342 895 M HN 0.399 nan 8.290 nan 0.000 0.405 896 A N -0.314 122.561 122.820 0.091 0.000 1.933 896 A HA -0.193 4.130 4.320 0.005 0.000 0.218 896 A C 2.088 179.669 177.584 -0.006 0.000 1.175 896 A CA 2.066 54.105 52.037 0.002 0.000 0.628 896 A CB -0.630 18.363 19.000 -0.012 0.000 0.814 896 A HN 0.491 nan 8.150 nan 0.000 0.444 897 E N 0.366 120.572 120.200 0.009 0.000 2.031 897 E HA -0.132 4.221 4.350 0.005 0.000 0.193 897 E C 1.700 178.327 176.600 0.045 0.000 0.994 897 E CA 1.597 58.007 56.400 0.016 0.000 0.800 897 E CB -0.394 29.309 29.700 0.005 0.000 0.752 897 E HN 0.613 nan 8.360 nan 0.000 0.447 898 I N 0.391 120.991 120.570 0.050 0.000 2.315 898 I HA -0.206 3.967 4.170 0.005 0.000 0.248 898 I C 1.763 178.008 176.117 0.214 0.000 1.117 898 I CA 0.491 61.862 61.300 0.120 0.000 1.404 898 I CB -0.199 37.851 38.000 0.084 0.000 1.071 898 I HN 0.218 nan 8.210 nan 0.000 0.419 899 I N 0.532 121.229 120.570 0.212 0.000 2.546 899 I HA -0.163 4.010 4.170 0.005 0.000 0.255 899 I C 2.608 178.852 176.117 0.212 0.000 1.163 899 I CA 1.477 62.934 61.300 0.262 0.000 1.457 899 I CB -1.200 36.943 38.000 0.238 0.000 1.092 899 I HN 0.309 nan 8.210 nan 0.000 0.434 900 S N -0.592 115.181 115.700 0.121 0.000 2.486 900 S HA 0.080 4.553 4.470 0.005 0.000 0.220 900 S C 1.714 176.387 174.600 0.122 0.000 1.011 900 S CA 0.193 58.464 58.200 0.118 0.000 0.921 900 S CB -0.055 63.163 63.200 0.029 0.000 0.785 900 S HN 0.175 nan 8.310 nan 0.000 0.517 901 V N 0.829 120.807 119.914 0.107 0.000 2.908 901 V HA 0.150 4.273 4.120 0.005 0.000 0.240 901 V C 2.518 178.679 176.094 0.111 0.000 1.117 901 V CA 0.618 62.973 62.300 0.090 0.000 1.133 901 V CB -0.135 31.729 31.823 0.069 0.000 0.857 901 V HN 0.337 nan 8.190 nan 0.000 0.478 902 Q N -0.314 119.576 119.800 0.150 0.000 2.287 902 Q HA 0.103 4.446 4.340 0.005 0.000 0.201 902 Q C 2.355 178.445 176.000 0.151 0.000 0.946 902 Q CA 0.905 56.840 55.803 0.220 0.000 0.868 902 Q CB -0.157 28.741 28.738 0.267 0.000 0.967 902 Q HN 0.464 nan 8.270 nan 0.000 0.516 903 V N 2.386 122.374 119.914 0.123 0.000 2.324 903 V HA -0.200 3.923 4.120 0.005 0.000 0.250 903 V C -0.787 175.233 176.094 -0.124 0.000 1.060 903 V CA 2.062 64.346 62.300 -0.028 0.000 1.042 903 V CB -1.636 30.249 31.823 0.103 0.000 0.650 903 V HN 0.208 nan 8.190 nan 0.000 0.450 904 P HA -0.101 nan 4.420 nan 0.000 0.223 904 P C 1.499 178.700 177.300 -0.165 0.000 1.151 904 P CA 1.155 64.121 63.100 -0.224 0.000 0.787 904 P CB -0.053 31.565 31.700 -0.138 0.000 0.788 905 K N -0.621 119.718 120.400 -0.101 0.000 2.097 905 K HA -0.055 4.268 4.320 0.005 0.000 0.205 905 K C 1.971 178.457 176.600 -0.191 0.000 1.050 905 K CA 1.116 57.333 56.287 -0.117 0.000 0.938 905 K CB -0.494 31.965 32.500 -0.070 0.000 0.718 905 K HN 0.203 nan 8.250 nan 0.000 0.442 906 I N 1.142 121.574 120.570 -0.231 0.000 2.202 906 I HA -0.263 3.910 4.170 0.005 0.000 0.242 906 I C 2.143 178.149 176.117 -0.184 0.000 1.091 906 I CA 1.179 62.328 61.300 -0.251 0.000 1.368 906 I CB -0.255 37.547 38.000 -0.330 0.000 1.058 906 I HN 0.084 nan 8.210 nan 0.000 0.410 907 L N 0.429 121.532 121.223 -0.201 0.000 2.191 907 L HA -0.149 4.194 4.340 0.005 0.000 0.212 907 L C 2.440 179.218 176.870 -0.153 0.000 1.103 907 L CA 1.443 56.174 54.840 -0.181 0.000 0.769 907 L CB -0.574 41.313 42.059 -0.287 0.000 0.908 907 L HN 0.373 nan 8.230 nan 0.000 0.438 908 S N -1.159 114.449 115.700 -0.154 0.000 2.575 908 S HA 0.206 4.679 4.470 0.005 0.000 0.215 908 S C 1.460 176.005 174.600 -0.091 0.000 0.966 908 S CA 0.303 58.435 58.200 -0.114 0.000 0.911 908 S CB 0.591 63.726 63.200 -0.107 0.000 0.780 908 S HN 0.512 nan 8.310 nan 0.000 0.514 909 G N 1.629 110.369 108.800 -0.101 0.000 2.141 909 G HA2 -0.274 3.689 3.960 0.005 0.000 0.242 909 G HA3 -0.274 3.689 3.960 0.005 0.000 0.242 909 G C 0.715 175.555 174.900 -0.099 0.000 0.982 909 G CA 0.439 45.487 45.100 -0.087 0.000 0.662 909 G HN 0.534 nan 8.290 nan 0.000 0.527 910 K N -0.881 119.447 120.400 -0.119 0.000 2.296 910 K HA 0.294 4.617 4.320 0.005 0.000 0.200 910 K C 0.668 177.160 176.600 -0.180 0.000 1.048 910 K CA 1.105 57.317 56.287 -0.124 0.000 0.966 910 K CB 0.496 32.931 32.500 -0.108 0.000 0.754 910 K HN 0.319 nan 8.250 nan 0.000 0.466 911 V N 1.740 121.505 119.914 -0.248 0.000 2.577 911 V HA 0.277 4.400 4.120 0.005 0.000 0.303 911 V C -0.746 175.180 176.094 -0.280 0.000 1.042 911 V CA -0.893 61.183 62.300 -0.374 0.000 0.872 911 V CB 1.890 33.273 31.823 -0.734 0.000 0.998 911 V HN 0.044 nan 8.190 nan 0.000 0.423 912 K N 4.552 124.814 120.400 -0.229 0.000 2.477 912 K HA 0.613 4.936 4.320 0.005 0.000 0.255 912 K C -2.924 173.571 176.600 -0.176 0.000 0.952 912 K CA -1.926 54.266 56.287 -0.158 0.000 0.826 912 K CB 2.896 35.341 32.500 -0.091 0.000 1.331 912 K HN 0.327 nan 8.250 nan 0.000 0.437 913 P HA 0.181 nan 4.420 nan 0.000 0.272 913 P C -0.721 176.370 177.300 -0.348 0.000 1.230 913 P CA -0.198 62.699 63.100 -0.339 0.000 0.788 913 P CB 0.501 31.855 31.700 -0.576 0.000 0.949 914 I N 2.298 122.683 120.570 -0.308 0.000 2.307 914 I HA 0.251 4.424 4.170 0.005 0.000 0.289 914 I C -0.178 175.745 176.117 -0.323 0.000 1.021 914 I CA -0.519 60.647 61.300 -0.223 0.000 1.224 914 I CB 0.149 38.073 38.000 -0.127 0.000 1.376 914 I HN 0.293 nan 8.210 nan 0.000 0.470 915 Y N 4.709 124.946 120.300 -0.105 0.000 2.320 915 Y HA 0.251 4.804 4.550 0.005 0.000 0.324 915 Y C 0.821 176.619 175.900 -0.169 0.000 1.190 915 Y CA -0.304 57.751 58.100 -0.075 0.000 1.215 915 Y CB 1.077 39.546 38.460 0.014 0.000 1.221 915 Y HN 0.428 nan 8.280 nan 0.000 0.486 916 F N -0.283 119.724 119.950 0.094 0.000 2.163 916 F HA -0.110 4.420 4.527 0.005 0.000 0.297 916 F C 1.055 176.690 175.800 -0.275 0.000 1.094 916 F CA 1.220 59.134 58.000 -0.143 0.000 1.290 916 F CB 0.103 38.919 39.000 -0.307 0.000 1.017 916 F HN 0.443 nan 8.300 nan 0.000 0.483 917 H N -1.110 118.125 119.070 0.274 0.000 2.573 917 H HA 0.345 4.904 4.556 0.005 0.000 0.351 917 H C 0.055 175.417 175.328 0.058 0.000 1.163 917 H CA -0.580 55.558 56.048 0.150 0.000 1.205 917 H CB 1.357 31.176 29.762 0.096 0.000 1.605 917 H HN -0.115 nan 8.280 nan 0.000 0.525 918 T N 0.000 114.650 114.554 0.161 0.000 3.816 918 T HA 0.000 4.353 4.350 0.005 0.000 0.228 918 T CA 0.000 62.130 62.100 0.050 0.000 1.349 918 T CB 0.000 68.903 68.868 0.059 0.000 0.612 918 T HN 0.000 nan 8.240 nan 0.000 0.658