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 2oz7_1_A DATA FIRST_RESID 671 DATA SEQUENCE PIFLNVLEAI EPGVVCAGHD NNQPDSFAAL LSSLNELGER QLVHVVKWAK DATA SEQUENCE ALPGFRNLHV DDQMAVIQYS WMGLMVFAMG WRSFTNVNSR MLYFAPDLVF DATA SEQUENCE NEYRMHKSRM YSQCVRMRHL SQEFGWLQIT PQEFLCMKAL LLFSIIPVDG DATA SEQUENCE LKNQKFFDEL RMNYIKELDR IIACKRKNPT SCSRRFYQLT KLLDSVQPIA DATA SEQUENCE RELHQFAFDL LIKSHMVSVD FPEMMAEIIS VQVPKILSGK VKPIYFHTQ 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 671 P HA 0.000 nan 4.420 nan 0.000 0.216 671 P C 0.000 177.335 177.300 0.059 0.000 1.155 671 P CA 0.000 63.133 63.100 0.055 0.000 0.800 671 P CB 0.000 31.727 31.700 0.046 0.000 0.726 672 I N -0.096 120.514 120.570 0.066 0.000 2.091 672 I HA -0.241 3.753 4.170 -0.294 0.000 0.239 672 I C 2.089 178.258 176.117 0.087 0.000 1.061 672 I CA 1.550 62.889 61.300 0.065 0.000 1.317 672 I CB -1.047 36.994 38.000 0.067 0.000 1.031 672 I HN 0.197 nan 8.210 nan 0.000 0.401 673 F N 1.636 121.574 119.950 -0.020 0.000 2.091 673 F HA -0.236 4.114 4.527 -0.295 0.000 0.299 673 F C 2.432 178.233 175.800 0.001 0.000 1.103 673 F CA 1.721 59.705 58.000 -0.027 0.000 1.228 673 F CB -0.500 38.466 39.000 -0.058 0.000 0.984 673 F HN -0.057 nan 8.300 nan 0.000 0.477 674 L N -0.225 120.965 121.223 -0.056 0.000 2.156 674 L HA -0.208 3.956 4.340 -0.294 0.000 0.208 674 L C 2.218 179.018 176.870 -0.116 0.000 1.095 674 L CA 0.875 55.636 54.840 -0.131 0.000 0.770 674 L CB -0.859 41.209 42.059 0.016 0.000 0.914 674 L HN 0.138 nan 8.230 nan 0.000 0.439 675 N N 0.027 118.692 118.700 -0.059 0.000 2.104 675 N HA -0.157 4.407 4.740 -0.294 0.000 0.190 675 N C 1.889 177.359 175.510 -0.067 0.000 1.024 675 N CA 1.309 54.335 53.050 -0.039 0.000 0.853 675 N CB -0.459 38.022 38.487 -0.012 0.000 1.008 675 N HN 0.099 nan 8.380 nan 0.000 0.424 676 V N 1.620 121.469 119.914 -0.108 0.000 2.307 676 V HA -0.144 3.800 4.120 -0.294 0.000 0.245 676 V C 2.423 178.433 176.094 -0.140 0.000 1.045 676 V CA 1.090 63.322 62.300 -0.114 0.000 1.024 676 V CB -0.522 31.229 31.823 -0.119 0.000 0.651 676 V HN 0.246 nan 8.190 nan 0.000 0.449 677 L N -0.263 120.807 121.223 -0.255 0.000 2.042 677 L HA -0.217 3.947 4.340 -0.294 0.000 0.210 677 L C 2.627 179.467 176.870 -0.050 0.000 1.076 677 L CA 1.837 56.569 54.840 -0.181 0.000 0.749 677 L CB -0.651 41.225 42.059 -0.305 0.000 0.893 677 L HN 0.429 nan 8.230 nan 0.000 0.432 678 E N 0.076 120.242 120.200 -0.056 0.000 2.072 678 E HA -0.179 3.994 4.350 -0.294 0.000 0.191 678 E C 2.308 178.914 176.600 0.010 0.000 0.985 678 E CA 1.063 57.457 56.400 -0.010 0.000 0.801 678 E CB -0.153 29.542 29.700 -0.008 0.000 0.750 678 E HN 0.483 nan 8.360 nan 0.000 0.452 679 A N 1.829 124.649 122.820 -0.001 0.000 1.933 679 A HA -0.155 3.989 4.320 -0.294 0.000 0.218 679 A C 2.236 179.842 177.584 0.037 0.000 1.175 679 A CA 1.315 53.359 52.037 0.012 0.000 0.628 679 A CB -0.764 18.236 19.000 -0.000 0.000 0.814 679 A HN 0.412 nan 8.150 nan 0.000 0.444 680 I N -2.918 117.685 120.570 0.055 0.000 3.793 680 I HA 0.222 4.215 4.170 -0.294 0.000 0.315 680 I C 0.503 176.759 176.117 0.230 0.000 1.275 680 I CA -0.057 61.314 61.300 0.118 0.000 1.214 680 I CB -0.176 37.869 38.000 0.075 0.000 1.018 680 I HN 0.081 nan 8.210 nan 0.000 0.439 681 E N 3.910 124.204 120.200 0.156 0.000 2.351 681 E HA 0.223 4.397 4.350 -0.294 0.000 0.266 681 E C -2.102 174.519 176.600 0.035 0.000 1.031 681 E CA -1.744 54.713 56.400 0.095 0.000 0.911 681 E CB 0.224 29.948 29.700 0.040 0.000 0.986 681 E HN 0.233 nan 8.360 nan 0.000 0.446 682 P HA 0.094 nan 4.420 nan 0.000 0.266 682 P C -0.102 177.138 177.300 -0.100 0.000 1.193 682 P CA 0.083 63.135 63.100 -0.080 0.000 0.770 682 P CB 0.814 32.426 31.700 -0.146 0.000 0.836 683 G N 0.776 109.497 108.800 -0.133 0.000 2.543 683 G HA2 0.349 4.133 3.960 -0.294 0.000 0.290 683 G HA3 0.349 4.133 3.960 -0.294 0.000 0.290 683 G C -0.455 174.376 174.900 -0.115 0.000 1.310 683 G CA -0.651 44.395 45.100 -0.090 0.000 1.025 683 G HN 0.404 nan 8.290 nan 0.000 0.502 684 V N -0.714 119.167 119.914 -0.056 0.000 2.788 684 V HA 0.187 4.131 4.120 -0.294 0.000 0.307 684 V C 0.191 176.254 176.094 -0.053 0.000 1.069 684 V CA 0.245 62.529 62.300 -0.026 0.000 1.173 684 V CB 1.079 32.910 31.823 0.013 0.000 0.925 684 V HN 0.376 nan 8.190 nan 0.000 0.492 685 V N 4.350 124.248 119.914 -0.027 0.000 2.525 685 V HA 0.317 4.261 4.120 -0.294 0.000 0.299 685 V C -0.102 176.005 176.094 0.022 0.000 1.034 685 V CA -0.619 61.679 62.300 -0.003 0.000 0.863 685 V CB 1.633 33.462 31.823 0.009 0.000 0.999 685 V HN 1.013 nan 8.190 nan 0.000 0.423 686 C N 2.958 122.274 119.300 0.028 0.000 2.459 686 C HA 0.614 4.898 4.460 -0.294 0.000 0.374 686 C C 1.790 176.796 174.990 0.028 0.000 1.241 686 C CA 0.241 59.271 59.018 0.019 0.000 2.352 686 C CB 1.286 29.038 27.740 0.020 0.000 2.490 686 C HN 1.023 nan 8.230 nan 0.000 0.583 687 A N 0.982 123.815 122.820 0.022 0.000 2.132 687 A HA 0.425 4.569 4.320 -0.294 0.000 0.213 687 A C 1.681 179.290 177.584 0.042 0.000 1.154 687 A CA 1.043 53.094 52.037 0.023 0.000 0.753 687 A CB -0.783 18.217 19.000 0.001 0.000 0.826 687 A HN 2.121 nan 8.150 nan 0.000 0.469 688 G N -0.968 107.862 108.800 0.050 0.000 2.160 688 G HA2 -0.280 3.504 3.960 -0.294 0.000 0.244 688 G HA3 -0.280 3.504 3.960 -0.294 0.000 0.244 688 G C 0.011 174.950 174.900 0.066 0.000 1.022 688 G CA 0.475 45.600 45.100 0.041 0.000 0.741 688 G HN 1.007 nan 8.290 nan 0.000 0.508 689 H N 0.697 119.756 119.070 -0.018 0.000 2.610 689 H HA 0.520 4.900 4.556 -0.293 0.000 0.336 689 H C -0.188 175.133 175.328 -0.012 0.000 1.087 689 H CA -0.246 55.792 56.048 -0.017 0.000 1.405 689 H CB 1.225 30.980 29.762 -0.011 0.000 1.460 689 H HN 0.085 nan 8.280 nan 0.000 0.538 690 D N 3.673 123.751 120.400 -0.536 0.000 2.441 690 D HA 0.011 4.475 4.640 -0.294 0.000 0.221 690 D C 0.187 176.143 176.300 -0.573 0.000 1.156 690 D CA -0.141 53.623 54.000 -0.394 0.000 0.896 690 D CB 0.027 40.681 40.800 -0.243 0.000 1.028 690 D HN 0.605 nan 8.370 nan 0.000 0.509 691 N N 3.083 121.592 118.700 -0.319 0.000 2.635 691 N HA -0.124 4.440 4.740 -0.294 0.000 0.191 691 N C 0.502 175.962 175.510 -0.083 0.000 1.155 691 N CA 0.287 53.253 53.050 -0.139 0.000 0.927 691 N CB 0.240 38.735 38.487 0.012 0.000 0.976 691 N HN 0.397 nan 8.380 nan 0.000 0.448 692 N N 0.772 119.406 118.700 -0.110 0.000 2.415 692 N HA -0.004 4.560 4.740 -0.294 0.000 0.176 692 N C 0.079 175.558 175.510 -0.053 0.000 1.042 692 N CA 0.303 53.316 53.050 -0.061 0.000 0.902 692 N CB 0.291 38.745 38.487 -0.055 0.000 0.986 692 N HN 0.407 nan 8.380 nan 0.000 0.447 693 Q N 0.678 120.425 119.800 -0.089 0.000 2.454 693 Q HA 0.260 4.424 4.340 -0.294 0.000 0.247 693 Q C -2.201 173.805 176.000 0.011 0.000 1.028 693 Q CA -1.330 54.446 55.803 -0.045 0.000 0.910 693 Q CB -0.249 28.451 28.738 -0.063 0.000 1.276 693 Q HN 0.090 nan 8.270 nan 0.000 0.489 694 P HA -0.005 nan 4.420 nan 0.000 0.272 694 P C -0.938 176.420 177.300 0.097 0.000 1.223 694 P CA -0.144 62.995 63.100 0.065 0.000 0.784 694 P CB 0.437 32.173 31.700 0.059 0.000 0.923 695 D N 0.796 121.276 120.400 0.133 0.000 2.688 695 D HA 0.054 4.518 4.640 -0.294 0.000 0.228 695 D C 0.390 176.736 176.300 0.078 0.000 1.116 695 D CA 0.375 54.442 54.000 0.111 0.000 1.023 695 D CB -0.394 40.507 40.800 0.168 0.000 1.100 695 D HN 0.276 nan 8.370 nan 0.000 0.487 696 S N -0.338 115.408 115.700 0.077 0.000 2.693 696 S HA 0.219 4.513 4.470 -0.294 0.000 0.276 696 S C 1.109 175.772 174.600 0.105 0.000 1.192 696 S CA -0.809 57.446 58.200 0.092 0.000 0.994 696 S CB 1.167 64.420 63.200 0.089 0.000 1.012 696 S HN 0.211 nan 8.310 nan 0.000 0.550 697 F N 1.610 121.559 119.950 -0.001 0.000 2.134 697 F HA 0.050 4.400 4.527 -0.295 0.000 0.299 697 F C 2.400 178.213 175.800 0.022 0.000 1.097 697 F CA 1.425 59.431 58.000 0.010 0.000 1.264 697 F CB -1.181 37.840 39.000 0.034 0.000 1.001 697 F HN 0.747 nan 8.300 nan 0.000 0.479 698 A N 0.645 123.416 122.820 -0.082 0.000 1.865 698 A HA -0.090 4.053 4.320 -0.294 0.000 0.217 698 A C 2.477 179.968 177.584 -0.154 0.000 1.191 698 A CA 2.201 54.135 52.037 -0.171 0.000 0.623 698 A CB -1.654 17.333 19.000 -0.021 0.000 0.826 698 A HN 0.515 nan 8.150 nan 0.000 0.444 699 A N -0.537 122.252 122.820 -0.052 0.000 1.933 699 A HA -0.010 4.134 4.320 -0.294 0.000 0.218 699 A C 2.173 179.744 177.584 -0.022 0.000 1.175 699 A CA 1.517 53.559 52.037 0.009 0.000 0.628 699 A CB -0.561 18.492 19.000 0.089 0.000 0.814 699 A HN 0.480 nan 8.150 nan 0.000 0.444 700 L N -1.155 120.010 121.223 -0.097 0.000 2.109 700 L HA -0.099 4.065 4.340 -0.294 0.000 0.207 700 L C 2.507 179.253 176.870 -0.206 0.000 1.086 700 L CA 0.818 55.564 54.840 -0.157 0.000 0.760 700 L CB -0.476 41.516 42.059 -0.111 0.000 0.910 700 L HN 0.460 nan 8.230 nan 0.000 0.437 701 L N -0.468 120.563 121.223 -0.320 0.000 2.027 701 L HA -0.154 4.010 4.340 -0.294 0.000 0.206 701 L C 2.598 179.290 176.870 -0.295 0.000 1.074 701 L CA 1.853 56.458 54.840 -0.391 0.000 0.745 701 L CB -0.612 41.051 42.059 -0.659 0.000 0.898 701 L HN 0.093 nan 8.230 nan 0.000 0.433 702 S N -0.612 114.951 115.700 -0.228 0.000 2.359 702 S HA -0.202 4.091 4.470 -0.294 0.000 0.224 702 S C 2.003 176.526 174.600 -0.127 0.000 1.035 702 S CA 1.633 59.738 58.200 -0.158 0.000 1.018 702 S CB -0.610 62.538 63.200 -0.087 0.000 0.876 702 S HN 0.568 nan 8.310 nan 0.000 0.448 703 S N 1.588 117.227 115.700 -0.102 0.000 2.355 703 S HA 0.068 4.362 4.470 -0.294 0.000 0.222 703 S C 1.853 176.360 174.600 -0.156 0.000 1.031 703 S CA 0.844 58.992 58.200 -0.086 0.000 0.993 703 S CB -0.465 62.671 63.200 -0.106 0.000 0.859 703 S HN 0.326 nan 8.310 nan 0.000 0.453 704 L N 1.624 122.707 121.223 -0.234 0.000 1.989 704 L HA -0.202 3.962 4.340 -0.294 0.000 0.211 704 L C 2.156 178.913 176.870 -0.189 0.000 1.071 704 L CA 1.448 56.114 54.840 -0.290 0.000 0.749 704 L CB -0.748 41.094 42.059 -0.361 0.000 0.890 704 L HN 0.390 nan 8.230 nan 0.000 0.431 705 N N -0.729 117.848 118.700 -0.206 0.000 2.120 705 N HA -0.246 4.318 4.740 -0.294 0.000 0.188 705 N C 1.790 177.240 175.510 -0.100 0.000 1.024 705 N CA 1.024 53.962 53.050 -0.187 0.000 0.852 705 N CB -0.016 38.261 38.487 -0.350 0.000 1.003 705 N HN 0.245 nan 8.380 nan 0.000 0.424 706 E N 1.383 121.527 120.200 -0.094 0.000 2.051 706 E HA -0.154 4.020 4.350 -0.294 0.000 0.192 706 E C 1.824 178.416 176.600 -0.014 0.000 0.991 706 E CA 0.746 57.118 56.400 -0.047 0.000 0.799 706 E CB -0.310 29.369 29.700 -0.035 0.000 0.748 706 E HN 0.209 nan 8.360 nan 0.000 0.449 707 L N 0.096 121.306 121.223 -0.022 0.000 2.046 707 L HA 0.022 4.186 4.340 -0.294 0.000 0.208 707 L C 2.157 179.066 176.870 0.064 0.000 1.077 707 L CA 2.436 57.283 54.840 0.012 0.000 0.747 707 L CB -1.140 40.904 42.059 -0.025 0.000 0.896 707 L HN 0.248 nan 8.230 nan 0.000 0.432 708 G N -1.154 107.690 108.800 0.072 0.000 2.446 708 G HA2 -0.357 3.427 3.960 -0.294 0.000 0.217 708 G HA3 -0.357 3.427 3.960 -0.294 0.000 0.217 708 G C 1.494 176.502 174.900 0.180 0.000 1.168 708 G CA 0.904 46.130 45.100 0.209 0.000 0.771 708 G HN 0.465 nan 8.290 nan 0.000 0.551 709 E N 0.490 120.730 120.200 0.068 0.000 2.077 709 E HA -0.075 4.099 4.350 -0.294 0.000 0.193 709 E C 2.655 179.264 176.600 0.015 0.000 0.989 709 E CA 1.016 57.420 56.400 0.007 0.000 0.800 709 E CB -0.162 29.526 29.700 -0.021 0.000 0.746 709 E HN 0.439 nan 8.360 nan 0.000 0.452 710 R N -0.194 120.330 120.500 0.041 0.000 2.073 710 R HA -0.136 4.028 4.340 -0.294 0.000 0.234 710 R C 2.633 179.001 176.300 0.114 0.000 1.134 710 R CA 1.771 57.903 56.100 0.052 0.000 0.952 710 R CB -0.333 30.017 30.300 0.083 0.000 0.850 710 R HN 0.320 nan 8.270 nan 0.000 0.433 711 Q N 0.411 120.318 119.800 0.179 0.000 2.084 711 Q HA -0.169 3.995 4.340 -0.294 0.000 0.202 711 Q C 2.146 178.268 176.000 0.204 0.000 0.978 711 Q CA 1.105 57.055 55.803 0.245 0.000 0.844 711 Q CB -0.193 28.674 28.738 0.215 0.000 0.898 711 Q HN 0.139 nan 8.270 nan 0.000 0.426 712 L N 0.368 121.688 121.223 0.163 0.000 2.089 712 L HA -0.208 3.956 4.340 -0.294 0.000 0.213 712 L C 2.119 178.999 176.870 0.017 0.000 1.079 712 L CA 1.472 56.357 54.840 0.075 0.000 0.758 712 L CB -0.608 41.390 42.059 -0.102 0.000 0.891 712 L HN 0.040 nan 8.230 nan 0.000 0.433 713 V N -0.541 119.342 119.914 -0.052 0.000 2.287 713 V HA -0.358 3.586 4.120 -0.294 0.000 0.248 713 V C 2.559 178.572 176.094 -0.135 0.000 1.053 713 V CA 2.112 64.325 62.300 -0.145 0.000 1.027 713 V CB -0.870 30.786 31.823 -0.279 0.000 0.646 713 V HN 0.572 nan 8.190 nan 0.000 0.447 714 H N -0.925 118.179 119.070 0.056 0.000 2.395 714 H HA -0.019 4.361 4.556 -0.294 0.000 0.299 714 H C 2.411 177.807 175.328 0.114 0.000 1.070 714 H CA 1.611 57.702 56.048 0.072 0.000 1.356 714 H CB -0.324 29.468 29.762 0.050 0.000 1.401 714 H HN 0.320 nan 8.280 nan 0.000 0.524 715 V N 0.915 120.962 119.914 0.221 0.000 2.332 715 V HA -0.223 3.721 4.120 -0.294 0.000 0.248 715 V C 2.796 179.039 176.094 0.248 0.000 1.055 715 V CA 1.398 63.837 62.300 0.232 0.000 1.038 715 V CB -0.670 31.286 31.823 0.222 0.000 0.651 715 V HN 0.169 nan 8.190 nan 0.000 0.450 716 V N -0.265 119.729 119.914 0.133 0.000 2.295 716 V HA -0.286 3.658 4.120 -0.294 0.000 0.246 716 V C 2.398 178.523 176.094 0.050 0.000 1.049 716 V CA 2.173 64.515 62.300 0.069 0.000 1.024 716 V CB -0.734 31.107 31.823 0.030 0.000 0.648 716 V HN 0.537 nan 8.190 nan 0.000 0.447 717 K N -1.223 119.225 120.400 0.081 0.000 2.148 717 K HA -0.226 3.917 4.320 -0.294 0.000 0.204 717 K C 1.919 178.565 176.600 0.077 0.000 1.050 717 K CA 1.796 58.124 56.287 0.069 0.000 0.942 717 K CB -0.300 32.253 32.500 0.088 0.000 0.724 717 K HN 0.645 nan 8.250 nan 0.000 0.446 718 W N 1.795 123.064 121.300 -0.052 0.000 2.354 718 W HA -0.223 4.261 4.660 -0.293 0.000 0.315 718 W C 2.192 178.593 176.519 -0.197 0.000 1.206 718 W CA 2.115 59.408 57.345 -0.087 0.000 1.290 718 W CB -0.555 28.865 29.460 -0.066 0.000 1.152 718 W HN 0.044 nan 8.180 nan 0.000 0.489 719 A N 0.809 123.377 122.820 -0.421 0.000 1.883 719 A HA -0.256 3.888 4.320 -0.294 0.000 0.217 719 A C 1.958 178.838 177.584 -1.174 0.000 1.186 719 A CA 2.217 53.584 52.037 -1.116 0.000 0.624 719 A CB -0.869 17.603 19.000 -0.880 0.000 0.822 719 A HN 0.433 nan 8.150 nan 0.000 0.444 720 K N -0.593 119.481 120.400 -0.544 0.000 2.442 720 K HA 0.087 4.230 4.320 -0.294 0.000 0.198 720 K C 1.523 178.083 176.600 -0.066 0.000 1.042 720 K CA 0.718 56.935 56.287 -0.116 0.000 0.958 720 K CB -0.134 32.392 32.500 0.043 0.000 0.766 720 K HN 0.456 nan 8.250 nan 0.000 0.474 721 A N 0.572 123.277 122.820 -0.192 0.000 2.348 721 A HA 0.114 4.258 4.320 -0.294 0.000 0.224 721 A C 0.268 177.758 177.584 -0.156 0.000 1.227 721 A CA -0.286 51.681 52.037 -0.117 0.000 0.885 721 A CB 0.200 19.148 19.000 -0.087 0.000 0.933 721 A HN 0.069 nan 8.150 nan 0.000 0.506 722 L N 1.129 122.185 121.223 -0.277 0.000 2.416 722 L HA 0.348 4.512 4.340 -0.294 0.000 0.272 722 L C -2.390 174.541 176.870 0.103 0.000 1.161 722 L CA -2.043 52.678 54.840 -0.198 0.000 0.845 722 L CB 0.324 42.111 42.059 -0.453 0.000 1.119 722 L HN -0.032 nan 8.230 nan 0.000 0.464 723 P HA 0.111 nan 4.420 nan 0.000 0.260 723 P C 0.661 178.133 177.300 0.287 0.000 1.172 723 P CA 1.171 64.410 63.100 0.232 0.000 0.760 723 P CB 0.378 32.242 31.700 0.275 0.000 0.773 724 G N 2.898 111.799 108.800 0.168 0.000 2.220 724 G HA2 -0.394 3.390 3.960 -0.294 0.000 0.269 724 G HA3 -0.394 3.390 3.960 -0.294 0.000 0.269 724 G C 0.907 175.886 174.900 0.133 0.000 0.977 724 G CA 0.284 45.455 45.100 0.118 0.000 0.634 724 G HN 0.496 nan 8.290 nan 0.000 0.539 725 F N 1.773 121.763 119.950 0.066 0.000 2.161 725 F HA -0.015 4.336 4.527 -0.294 0.000 0.300 725 F C 2.592 178.402 175.800 0.017 0.000 1.089 725 F CA 2.097 60.135 58.000 0.064 0.000 1.282 725 F CB 0.007 39.021 39.000 0.023 0.000 1.010 725 F HN 0.132 nan 8.300 nan 0.000 0.485 726 R N 0.510 121.038 120.500 0.046 0.000 2.293 726 R HA -0.110 4.054 4.340 -0.294 0.000 0.219 726 R C 1.454 177.647 176.300 -0.178 0.000 1.091 726 R CA 1.030 57.093 56.100 -0.061 0.000 1.004 726 R CB -1.453 28.843 30.300 -0.008 0.000 0.865 726 R HN 0.539 nan 8.270 nan 0.000 0.469 727 N N 0.174 118.753 118.700 -0.203 0.000 2.512 727 N HA -0.000 4.563 4.740 -0.294 0.000 0.183 727 N C 0.113 175.382 175.510 -0.401 0.000 1.073 727 N CA -0.027 52.825 53.050 -0.330 0.000 0.911 727 N CB 0.160 38.474 38.487 -0.287 0.000 0.964 727 N HN 0.042 nan 8.380 nan 0.000 0.447 728 L N 0.931 121.976 121.223 -0.296 0.000 2.395 728 L HA 0.111 4.275 4.340 -0.294 0.000 0.269 728 L C 0.881 177.689 176.870 -0.102 0.000 1.133 728 L CA -0.648 54.091 54.840 -0.168 0.000 0.812 728 L CB 0.556 42.454 42.059 -0.267 0.000 1.125 728 L HN 0.298 nan 8.230 nan 0.000 0.452 729 H N 1.645 120.694 119.070 -0.035 0.000 3.001 729 H HA -0.015 4.365 4.556 -0.294 0.000 0.334 729 H C 0.886 176.184 175.328 -0.051 0.000 1.034 729 H CA -0.033 56.006 56.048 -0.015 0.000 1.420 729 H CB 1.306 31.098 29.762 0.051 0.000 1.405 729 H HN 0.447 nan 8.280 nan 0.000 0.593 730 V N 4.828 124.606 119.914 -0.227 0.000 2.252 730 V HA -0.378 3.565 4.120 -0.294 0.000 0.255 730 V C 2.079 178.261 176.094 0.148 0.000 1.071 730 V CA 2.399 64.665 62.300 -0.056 0.000 1.050 730 V CB -0.430 31.306 31.823 -0.145 0.000 0.654 730 V HN 0.739 nan 8.190 nan 0.000 0.448 731 D N -0.131 120.518 120.400 0.415 0.000 2.144 731 D HA -0.148 4.315 4.640 -0.294 0.000 0.199 731 D C 1.918 178.273 176.300 0.091 0.000 0.984 731 D CA 1.508 55.626 54.000 0.198 0.000 0.834 731 D CB -0.450 40.414 40.800 0.107 0.000 0.955 731 D HN 0.495 nan 8.370 nan 0.000 0.465 732 D N 0.563 121.034 120.400 0.118 0.000 2.219 732 D HA -0.093 4.371 4.640 -0.294 0.000 0.205 732 D C 2.096 178.426 176.300 0.050 0.000 0.970 732 D CA 0.483 54.516 54.000 0.055 0.000 0.851 732 D CB -0.150 40.699 40.800 0.083 0.000 0.943 732 D HN 0.380 nan 8.370 nan 0.000 0.488 733 Q N -0.241 119.571 119.800 0.019 0.000 2.002 733 Q HA -0.115 4.049 4.340 -0.294 0.000 0.204 733 Q C 2.117 178.237 176.000 0.198 0.000 0.988 733 Q CA 0.990 56.808 55.803 0.025 0.000 0.843 733 Q CB -0.079 28.649 28.738 -0.017 0.000 0.908 733 Q HN 0.227 nan 8.270 nan 0.000 0.420 734 M N -0.047 119.612 119.600 0.098 0.000 2.175 734 M HA -0.070 4.233 4.480 -0.294 0.000 0.264 734 M C 2.280 178.540 176.300 -0.065 0.000 1.063 734 M CA 1.285 56.612 55.300 0.044 0.000 1.119 734 M CB -1.228 31.376 32.600 0.007 0.000 1.377 734 M HN 0.240 nan 8.290 nan 0.000 0.415 735 A N -0.014 122.721 122.820 -0.142 0.000 1.865 735 A HA -0.111 4.033 4.320 -0.294 0.000 0.217 735 A C 2.436 179.694 177.584 -0.542 0.000 1.191 735 A CA 1.976 53.743 52.037 -0.451 0.000 0.623 735 A CB -1.103 17.688 19.000 -0.349 0.000 0.826 735 A HN 0.272 nan 8.150 nan 0.000 0.444 736 V N 0.627 120.476 119.914 -0.109 0.000 2.392 736 V HA -0.258 3.686 4.120 -0.294 0.000 0.249 736 V C 2.447 178.626 176.094 0.142 0.000 1.059 736 V CA 1.801 64.178 62.300 0.128 0.000 1.051 736 V CB -0.683 31.340 31.823 0.333 0.000 0.658 736 V HN 0.513 nan 8.190 nan 0.000 0.455 737 I N -0.070 120.579 120.570 0.131 0.000 2.179 737 I HA -0.245 3.749 4.170 -0.294 0.000 0.242 737 I C 2.570 178.770 176.117 0.139 0.000 1.088 737 I CA 1.598 62.982 61.300 0.139 0.000 1.357 737 I CB -1.484 36.587 38.000 0.119 0.000 1.051 737 I HN 0.440 nan 8.210 nan 0.000 0.409 738 Q N -0.595 119.214 119.800 0.014 0.000 2.167 738 Q HA -0.205 3.959 4.340 -0.294 0.000 0.202 738 Q C 2.238 178.371 176.000 0.221 0.000 0.970 738 Q CA 1.374 57.197 55.803 0.033 0.000 0.855 738 Q CB -0.223 28.438 28.738 -0.128 0.000 0.911 738 Q HN 0.458 nan 8.270 nan 0.000 0.438 739 Y N 0.586 120.988 120.300 0.171 0.000 2.220 739 Y HA -0.122 4.252 4.550 -0.294 0.000 0.291 739 Y C 2.719 178.756 175.900 0.228 0.000 1.129 739 Y CA 1.134 59.327 58.100 0.155 0.000 1.161 739 Y CB -0.663 37.847 38.460 0.083 0.000 0.997 739 Y HN 0.150 nan 8.280 nan 0.000 0.522 740 S N -1.386 114.536 115.700 0.370 0.000 2.528 740 S HA -0.121 4.172 4.470 -0.294 0.000 0.219 740 S C 1.714 176.469 174.600 0.258 0.000 0.985 740 S CA 0.148 58.502 58.200 0.257 0.000 0.914 740 S CB -0.942 62.358 63.200 0.166 0.000 0.776 740 S HN 0.549 nan 8.310 nan 0.000 0.526 741 W N 2.656 124.046 121.300 0.149 0.000 2.283 741 W HA -0.359 4.127 4.660 -0.290 0.000 0.335 741 W C 2.011 178.592 176.519 0.103 0.000 1.313 741 W CA 2.288 59.704 57.345 0.118 0.000 1.263 741 W CB -0.958 28.582 29.460 0.133 0.000 1.141 741 W HN 0.362 nan 8.180 nan 0.000 0.468 742 M N 1.437 120.864 119.600 -0.288 0.000 2.082 742 M HA -0.031 4.273 4.480 -0.294 0.000 0.258 742 M C 2.282 178.356 176.300 -0.377 0.000 1.069 742 M CA 2.818 57.716 55.300 -0.670 0.000 1.102 742 M CB -1.456 30.800 32.600 -0.573 0.000 1.336 742 M HN 0.156 nan 8.290 nan 0.000 0.404 743 G N -0.302 108.388 108.800 -0.182 0.000 2.442 743 G HA2 -0.184 3.599 3.960 -0.294 0.000 0.219 743 G HA3 -0.184 3.599 3.960 -0.294 0.000 0.219 743 G C 1.533 176.402 174.900 -0.052 0.000 1.141 743 G CA 1.125 46.162 45.100 -0.104 0.000 0.763 743 G HN 0.504 nan 8.290 nan 0.000 0.554 744 L N -0.073 121.115 121.223 -0.059 0.000 2.083 744 L HA -0.067 4.096 4.340 -0.294 0.000 0.209 744 L C 3.048 179.893 176.870 -0.041 0.000 1.083 744 L CA 0.741 55.557 54.840 -0.040 0.000 0.752 744 L CB -0.275 41.752 42.059 -0.053 0.000 0.899 744 L HN 0.164 nan 8.230 nan 0.000 0.433 745 M N -1.144 118.367 119.600 -0.148 0.000 2.200 745 M HA -0.111 4.193 4.480 -0.294 0.000 0.265 745 M C 2.366 178.625 176.300 -0.069 0.000 1.066 745 M CA 1.250 56.468 55.300 -0.137 0.000 1.127 745 M CB -0.919 31.507 32.600 -0.290 0.000 1.379 745 M HN 0.067 nan 8.290 nan 0.000 0.420 746 V N 0.055 119.924 119.914 -0.076 0.000 2.261 746 V HA -0.277 3.667 4.120 -0.294 0.000 0.246 746 V C 2.253 178.417 176.094 0.117 0.000 1.047 746 V CA 1.834 64.121 62.300 -0.021 0.000 1.015 746 V CB -0.840 30.964 31.823 -0.032 0.000 0.642 746 V HN 0.232 nan 8.190 nan 0.000 0.446 747 F N 1.196 121.170 119.950 0.040 0.000 2.069 747 F HA -0.194 4.155 4.527 -0.297 0.000 0.298 747 F C 2.315 178.309 175.800 0.324 0.000 1.113 747 F CA 1.607 59.734 58.000 0.212 0.000 1.214 747 F CB -0.743 38.363 39.000 0.177 0.000 0.978 747 F HN 0.078 nan 8.300 nan 0.000 0.474 748 A N 0.343 123.334 122.820 0.285 0.000 1.902 748 A HA -0.226 3.917 4.320 -0.294 0.000 0.217 748 A C 2.339 179.965 177.584 0.070 0.000 1.181 748 A CA 1.778 53.946 52.037 0.217 0.000 0.623 748 A CB -0.922 18.147 19.000 0.116 0.000 0.818 748 A HN 0.499 nan 8.150 nan 0.000 0.443 749 M N 0.254 119.860 119.600 0.010 0.000 2.108 749 M HA -0.147 4.157 4.480 -0.294 0.000 0.261 749 M C 2.062 178.294 176.300 -0.113 0.000 1.066 749 M CA 2.132 57.376 55.300 -0.094 0.000 1.107 749 M CB -1.424 31.052 32.600 -0.207 0.000 1.356 749 M HN 0.397 nan 8.290 nan 0.000 0.406 750 G N -0.447 108.336 108.800 -0.029 0.000 2.422 750 G HA2 -0.288 3.496 3.960 -0.294 0.000 0.218 750 G HA3 -0.288 3.496 3.960 -0.294 0.000 0.218 750 G C 1.433 176.348 174.900 0.026 0.000 1.146 750 G CA 0.688 45.824 45.100 0.060 0.000 0.769 750 G HN 0.724 nan 8.290 nan 0.000 0.547 751 W N 1.534 122.553 121.300 -0.468 0.000 2.418 751 W HA 0.023 4.506 4.660 -0.295 0.000 0.292 751 W C 2.403 178.567 176.519 -0.592 0.000 1.213 751 W CA 0.835 57.561 57.345 -1.032 0.000 1.283 751 W CB -0.070 28.312 29.460 -1.797 0.000 1.119 751 W HN 0.173 nan 8.180 nan 0.000 0.542 752 R N 0.219 120.534 120.500 -0.309 0.000 2.092 752 R HA -0.108 4.056 4.340 -0.294 0.000 0.231 752 R C 2.453 178.500 176.300 -0.423 0.000 1.119 752 R CA 1.792 57.695 56.100 -0.328 0.000 0.970 752 R CB -0.580 29.695 30.300 -0.041 0.000 0.864 752 R HN 0.020 nan 8.270 nan 0.000 0.440 753 S N 0.748 116.290 115.700 -0.264 0.000 2.368 753 S HA -0.140 4.154 4.470 -0.294 0.000 0.224 753 S C 1.470 175.900 174.600 -0.282 0.000 1.029 753 S CA 1.140 59.211 58.200 -0.216 0.000 0.988 753 S CB -0.267 62.846 63.200 -0.146 0.000 0.838 753 S HN 0.304 nan 8.310 nan 0.000 0.462 754 F N 3.071 122.731 119.950 -0.485 0.000 2.113 754 F HA -0.124 4.229 4.527 -0.291 0.000 0.297 754 F C 2.624 178.033 175.800 -0.651 0.000 1.103 754 F CA 1.898 59.575 58.000 -0.539 0.000 1.248 754 F CB -1.160 37.484 39.000 -0.593 0.000 0.999 754 F HN 0.280 nan 8.300 nan 0.000 0.475 755 T N -1.869 111.980 114.554 -1.175 0.000 2.985 755 T HA -0.057 4.117 4.350 -0.294 0.000 0.266 755 T C 1.758 175.986 174.700 -0.787 0.000 1.076 755 T CA 1.200 62.599 62.100 -1.168 0.000 1.135 755 T CB -0.445 67.767 68.868 -1.093 0.000 0.890 755 T HN 0.284 nan 8.240 nan 0.000 0.480 756 N N 1.311 119.572 118.700 -0.731 0.000 2.322 756 N HA 0.060 4.624 4.740 -0.294 0.000 0.186 756 N C 1.464 176.678 175.510 -0.492 0.000 1.037 756 N CA 1.639 54.276 53.050 -0.689 0.000 0.869 756 N CB 0.433 38.203 38.487 -1.195 0.000 1.036 756 N HN 0.498 nan 8.380 nan 0.000 0.439 757 V N -0.878 118.788 119.914 -0.412 0.000 2.940 757 V HA 0.338 4.282 4.120 -0.294 0.000 0.366 757 V C 0.153 176.118 176.094 -0.215 0.000 1.353 757 V CA -0.468 61.689 62.300 -0.237 0.000 1.232 757 V CB -0.551 31.209 31.823 -0.106 0.000 1.278 757 V HN 0.225 nan 8.190 nan 0.000 0.546 758 N N 1.816 120.330 118.700 -0.310 0.000 2.707 758 N HA -0.294 4.270 4.740 -0.294 0.000 0.253 758 N C 0.577 176.010 175.510 -0.129 0.000 0.998 758 N CA 0.996 53.896 53.050 -0.249 0.000 0.751 758 N CB -1.393 36.979 38.487 -0.192 0.000 0.920 758 N HN 0.954 nan 8.380 nan 0.000 0.539 759 S N -2.652 112.975 115.700 -0.122 0.000 3.445 759 S HA -0.323 3.970 4.470 -0.294 0.000 0.319 759 S C 1.237 175.792 174.600 -0.075 0.000 1.209 759 S CA 1.327 59.473 58.200 -0.091 0.000 0.934 759 S CB -1.018 62.123 63.200 -0.098 0.000 0.999 759 S HN 0.773 nan 8.310 nan 0.000 0.582 760 R N 0.309 120.770 120.500 -0.065 0.000 2.092 760 R HA 0.224 4.388 4.340 -0.294 0.000 0.231 760 R C 0.831 177.130 176.300 -0.003 0.000 1.119 760 R CA 1.582 57.666 56.100 -0.027 0.000 0.970 760 R CB 0.085 30.369 30.300 -0.025 0.000 0.864 760 R HN 0.636 nan 8.270 nan 0.000 0.440 761 M N -0.925 118.675 119.600 -0.001 0.000 2.704 761 M HA 0.323 4.626 4.480 -0.294 0.000 0.284 761 M C -1.136 175.160 176.300 -0.007 0.000 1.275 761 M CA -1.047 54.274 55.300 0.034 0.000 0.811 761 M CB 2.267 34.920 32.600 0.089 0.000 1.741 761 M HN -0.191 nan 8.290 nan 0.000 0.458 762 L N 1.489 122.705 121.223 -0.011 0.000 2.261 762 L HA 0.264 4.428 4.340 -0.294 0.000 0.289 762 L C -1.148 175.598 176.870 -0.207 0.000 1.059 762 L CA -0.301 54.401 54.840 -0.230 0.000 0.816 762 L CB 0.165 41.972 42.059 -0.419 0.000 1.191 762 L HN 0.556 nan 8.230 nan 0.000 0.431 763 Y N 3.816 123.919 120.300 -0.328 0.000 2.724 763 Y HA 0.150 4.524 4.550 -0.294 0.000 0.332 763 Y C 0.777 176.529 175.900 -0.246 0.000 1.276 763 Y CA -0.146 57.833 58.100 -0.202 0.000 1.597 763 Y CB -0.063 38.294 38.460 -0.172 0.000 1.584 763 Y HN 0.490 nan 8.280 nan 0.000 0.478 764 F N 2.268 122.083 119.950 -0.225 0.000 2.186 764 F HA 0.065 4.417 4.527 -0.291 0.000 0.299 764 F C 1.408 177.072 175.800 -0.227 0.000 1.090 764 F CA 1.103 58.963 58.000 -0.234 0.000 1.307 764 F CB -0.001 38.799 39.000 -0.333 0.000 1.019 764 F HN 0.418 nan 8.300 nan 0.000 0.489 765 A N -1.890 120.793 122.820 -0.229 0.000 2.597 765 A HA 0.455 4.599 4.320 -0.294 0.000 0.292 765 A C -2.162 175.026 177.584 -0.660 0.000 1.057 765 A CA -1.059 50.800 52.037 -0.297 0.000 0.674 765 A CB 0.203 19.147 19.000 -0.093 0.000 1.278 765 A HN -0.173 nan 8.150 nan 0.000 0.416 766 P HA -0.173 nan 4.420 nan 0.000 0.217 766 P C 0.536 177.725 177.300 -0.184 0.000 1.151 766 P CA 2.060 64.997 63.100 -0.272 0.000 0.849 766 P CB 0.114 31.826 31.700 0.020 0.000 0.787 767 D N -2.039 118.299 120.400 -0.103 0.000 2.349 767 D HA 0.053 4.517 4.640 -0.294 0.000 0.214 767 D C 0.243 176.572 176.300 0.048 0.000 1.063 767 D CA 0.113 54.111 54.000 -0.004 0.000 0.847 767 D CB -0.242 40.580 40.800 0.036 0.000 0.933 767 D HN 0.130 nan 8.370 nan 0.000 0.513 768 L N 1.315 122.513 121.223 -0.043 0.000 2.481 768 L HA 0.321 4.484 4.340 -0.294 0.000 0.255 768 L C -1.550 175.368 176.870 0.081 0.000 1.192 768 L CA -0.739 54.121 54.840 0.033 0.000 0.924 768 L CB 1.527 43.573 42.059 -0.021 0.000 1.179 768 L HN -0.244 nan 8.230 nan 0.000 0.491 769 V N 3.703 123.688 119.914 0.119 0.000 2.398 769 V HA 0.440 4.384 4.120 -0.294 0.000 0.286 769 V C -0.272 176.055 176.094 0.390 0.000 1.026 769 V CA -0.441 61.959 62.300 0.166 0.000 0.868 769 V CB 1.365 33.234 31.823 0.077 0.000 0.982 769 V HN 0.313 nan 8.190 nan 0.000 0.443 770 F N 5.911 125.936 119.950 0.125 0.000 2.411 770 F HA 0.436 4.786 4.527 -0.295 0.000 0.355 770 F C 0.770 176.621 175.800 0.085 0.000 1.117 770 F CA -0.979 57.098 58.000 0.128 0.000 1.139 770 F CB 1.003 40.143 39.000 0.232 0.000 1.120 770 F HN 0.685 nan 8.300 nan 0.000 0.493 771 N N 2.226 121.021 118.700 0.158 0.000 2.604 771 N HA 0.168 4.732 4.740 -0.294 0.000 0.297 771 N C 0.745 176.341 175.510 0.144 0.000 1.266 771 N CA -0.470 52.662 53.050 0.137 0.000 0.961 771 N CB 0.460 39.017 38.487 0.116 0.000 1.166 771 N HN 0.382 nan 8.380 nan 0.000 0.601 772 E N -0.301 120.004 120.200 0.175 0.000 2.070 772 E HA -0.231 3.942 4.350 -0.294 0.000 0.197 772 E C 1.478 178.259 176.600 0.302 0.000 1.004 772 E CA 1.472 58.016 56.400 0.239 0.000 0.805 772 E CB -0.500 29.370 29.700 0.283 0.000 0.744 772 E HN 0.640 nan 8.360 nan 0.000 0.451 773 Y N 1.243 121.638 120.300 0.159 0.000 2.224 773 Y HA -0.184 4.189 4.550 -0.295 0.000 0.289 773 Y C 2.500 178.425 175.900 0.041 0.000 1.146 773 Y CA 1.728 59.916 58.100 0.147 0.000 1.182 773 Y CB -0.098 38.395 38.460 0.055 0.000 0.983 773 Y HN -0.103 nan 8.280 nan 0.000 0.524 774 R N -0.704 119.720 120.500 -0.126 0.000 2.115 774 R HA -0.127 4.037 4.340 -0.294 0.000 0.230 774 R C 2.339 178.375 176.300 -0.440 0.000 1.111 774 R CA 1.634 57.421 56.100 -0.521 0.000 0.976 774 R CB -0.241 29.484 30.300 -0.958 0.000 0.870 774 R HN 0.383 nan 8.270 nan 0.000 0.445 775 M N -0.763 118.779 119.600 -0.097 0.000 2.108 775 M HA -0.218 4.086 4.480 -0.294 0.000 0.261 775 M C 1.827 178.179 176.300 0.086 0.000 1.066 775 M CA 1.489 56.866 55.300 0.128 0.000 1.107 775 M CB -0.364 32.298 32.600 0.103 0.000 1.356 775 M HN 0.271 nan 8.290 nan 0.000 0.406 776 H N -0.213 118.924 119.070 0.111 0.000 2.333 776 H HA -0.051 4.329 4.556 -0.294 0.000 0.302 776 H C 2.123 177.386 175.328 -0.109 0.000 1.075 776 H CA 1.302 57.333 56.048 -0.028 0.000 1.348 776 H CB -0.285 29.359 29.762 -0.197 0.000 1.393 776 H HN 0.129 nan 8.280 nan 0.000 0.509 777 K N 1.073 121.386 120.400 -0.145 0.000 2.152 777 K HA -0.103 4.041 4.320 -0.294 0.000 0.206 777 K C 2.368 179.012 176.600 0.074 0.000 1.048 777 K CA 1.287 57.480 56.287 -0.157 0.000 0.933 777 K CB -0.268 32.026 32.500 -0.342 0.000 0.721 777 K HN 0.313 nan 8.250 nan 0.000 0.447 778 S N -0.218 115.544 115.700 0.103 0.000 2.453 778 S HA -0.066 4.228 4.470 -0.294 0.000 0.231 778 S C 0.580 175.378 174.600 0.330 0.000 1.005 778 S CA 0.669 59.044 58.200 0.292 0.000 0.949 778 S CB -0.221 63.176 63.200 0.327 0.000 0.774 778 S HN 0.353 nan 8.310 nan 0.000 0.510 779 R N -0.782 119.832 120.500 0.190 0.000 3.919 779 R HA -0.108 4.056 4.340 -0.294 0.000 0.412 779 R C -0.284 176.150 176.300 0.222 0.000 1.102 779 R CA 1.425 57.643 56.100 0.197 0.000 1.082 779 R CB -2.393 27.993 30.300 0.143 0.000 1.671 779 R HN 0.543 nan 8.270 nan 0.000 0.540 780 M N -0.898 118.720 119.600 0.029 0.000 2.785 780 M HA 0.156 4.459 4.480 -0.294 0.000 0.374 780 M C 0.824 177.113 176.300 -0.020 0.000 1.221 780 M CA -0.233 54.964 55.300 -0.173 0.000 0.912 780 M CB 0.271 32.585 32.600 -0.477 0.000 1.355 780 M HN 0.132 nan 8.290 nan 0.000 0.513 781 Y N 2.269 122.548 120.300 -0.035 0.000 2.069 781 Y HA -0.370 4.004 4.550 -0.293 0.000 0.278 781 Y C 2.635 178.495 175.900 -0.067 0.000 1.175 781 Y CA 2.768 60.815 58.100 -0.087 0.000 1.134 781 Y CB 0.065 38.458 38.460 -0.113 0.000 0.965 781 Y HN 0.485 nan 8.280 nan 0.000 0.498 782 S N -0.469 115.229 115.700 -0.003 0.000 2.382 782 S HA -0.262 4.031 4.470 -0.294 0.000 0.228 782 S C 1.693 176.200 174.600 -0.155 0.000 1.027 782 S CA 1.403 59.557 58.200 -0.078 0.000 0.991 782 S CB -0.609 62.634 63.200 0.073 0.000 0.823 782 S HN 0.517 nan 8.310 nan 0.000 0.469 783 Q N 0.853 120.585 119.800 -0.112 0.000 2.124 783 Q HA 0.075 4.239 4.340 -0.294 0.000 0.202 783 Q C 2.471 178.361 176.000 -0.184 0.000 0.977 783 Q CA 1.536 57.265 55.803 -0.124 0.000 0.850 783 Q CB -1.297 27.366 28.738 -0.124 0.000 0.901 783 Q HN 0.680 nan 8.270 nan 0.000 0.429 784 C N -0.788 118.380 119.300 -0.220 0.000 2.429 784 C HA -0.066 4.217 4.460 -0.294 0.000 0.277 784 C C 2.594 177.383 174.990 -0.335 0.000 1.262 784 C CA 0.481 59.362 59.018 -0.228 0.000 1.733 784 C CB -0.823 26.819 27.740 -0.164 0.000 2.010 784 C HN 0.327 nan 8.230 nan 0.000 0.483 785 V N 0.976 120.597 119.914 -0.488 0.000 2.343 785 V HA -0.227 3.717 4.120 -0.294 0.000 0.247 785 V C 2.573 178.274 176.094 -0.654 0.000 1.051 785 V CA 1.860 63.824 62.300 -0.561 0.000 1.036 785 V CB -0.659 30.820 31.823 -0.573 0.000 0.654 785 V HN 0.516 nan 8.190 nan 0.000 0.451 786 R N -0.660 119.579 120.500 -0.435 0.000 2.096 786 R HA -0.077 4.087 4.340 -0.294 0.000 0.235 786 R C 2.286 178.464 176.300 -0.204 0.000 1.127 786 R CA 1.479 57.402 56.100 -0.294 0.000 0.968 786 R CB -0.331 29.902 30.300 -0.110 0.000 0.861 786 R HN 0.454 nan 8.270 nan 0.000 0.440 787 M N -0.210 119.268 119.600 -0.203 0.000 2.254 787 M HA -0.098 4.206 4.480 -0.294 0.000 0.265 787 M C 2.425 178.627 176.300 -0.163 0.000 1.066 787 M CA 1.241 56.447 55.300 -0.155 0.000 1.123 787 M CB -0.232 32.263 32.600 -0.175 0.000 1.388 787 M HN 0.094 nan 8.290 nan 0.000 0.425 788 R N -0.157 120.211 120.500 -0.219 0.000 2.081 788 R HA -0.171 3.993 4.340 -0.294 0.000 0.235 788 R C 2.034 178.292 176.300 -0.071 0.000 1.131 788 R CA 1.580 57.580 56.100 -0.166 0.000 0.960 788 R CB -0.216 29.975 30.300 -0.181 0.000 0.856 788 R HN 0.376 nan 8.270 nan 0.000 0.436 789 H N 0.905 119.931 119.070 -0.073 0.000 2.290 789 H HA -0.178 4.223 4.556 -0.258 0.000 0.298 789 H C 2.014 177.283 175.328 -0.098 0.000 1.087 789 H CA 1.587 57.621 56.048 -0.024 0.000 1.291 789 H CB -0.697 29.087 29.762 0.038 0.000 1.369 789 H HN 0.173 nan 8.280 nan 0.000 0.492 790 L N 0.352 121.590 121.223 0.025 0.000 1.997 790 L HA -0.223 3.941 4.340 -0.294 0.000 0.216 790 L C 2.614 179.315 176.870 -0.281 0.000 1.074 790 L CA 2.243 57.014 54.840 -0.115 0.000 0.763 790 L CB -1.161 40.854 42.059 -0.073 0.000 0.890 790 L HN 0.206 nan 8.230 nan 0.000 0.434 791 S N -1.248 114.356 115.700 -0.159 0.000 2.383 791 S HA -0.264 4.029 4.470 -0.294 0.000 0.229 791 S C 1.892 176.345 174.600 -0.245 0.000 1.030 791 S CA 1.674 59.834 58.200 -0.066 0.000 1.002 791 S CB -0.296 62.875 63.200 -0.048 0.000 0.829 791 S HN 0.740 nan 8.310 nan 0.000 0.467 792 Q N 0.045 119.600 119.800 -0.409 0.000 2.291 792 Q HA -0.042 4.122 4.340 -0.294 0.000 0.205 792 Q C 1.967 177.321 176.000 -1.076 0.000 0.970 792 Q CA 0.959 56.240 55.803 -0.871 0.000 0.876 792 Q CB -0.138 27.907 28.738 -1.155 0.000 0.935 792 Q HN 0.598 nan 8.270 nan 0.000 0.455 793 E N 0.359 120.219 120.200 -0.565 0.000 2.204 793 E HA -0.131 4.043 4.350 -0.294 0.000 0.194 793 E C 1.615 177.990 176.600 -0.375 0.000 0.989 793 E CA 0.761 57.014 56.400 -0.245 0.000 0.824 793 E CB -0.101 29.491 29.700 -0.180 0.000 0.756 793 E HN 0.354 nan 8.360 nan 0.000 0.477 794 F N 0.915 120.551 119.950 -0.523 0.000 2.216 794 F HA -0.053 4.301 4.527 -0.287 0.000 0.300 794 F C 2.450 177.602 175.800 -1.080 0.000 1.085 794 F CA 1.272 58.812 58.000 -0.768 0.000 1.326 794 F CB -0.762 37.559 39.000 -1.132 0.000 1.027 794 F HN 0.065 nan 8.300 nan 0.000 0.497 795 G N -1.217 107.028 108.800 -0.925 0.000 2.408 795 G HA2 -0.152 3.632 3.960 -0.294 0.000 0.213 795 G HA3 -0.152 3.632 3.960 -0.294 0.000 0.213 795 G C 1.443 176.257 174.900 -0.144 0.000 1.177 795 G CA 0.220 45.019 45.100 -0.502 0.000 0.802 795 G HN 0.227 nan 8.290 nan 0.000 0.533 796 W N 0.918 122.159 121.300 -0.098 0.000 2.358 796 W HA 0.135 4.771 4.660 -0.039 0.000 0.303 796 W C 2.245 178.745 176.519 -0.033 0.000 1.208 796 W CA 0.345 57.661 57.345 -0.049 0.000 1.274 796 W CB -0.943 28.482 29.460 -0.058 0.000 1.138 796 W HN 0.138 nan 8.180 nan 0.000 0.515 797 L N 0.049 121.373 121.223 0.168 0.000 2.554 797 L HA 0.005 4.169 4.340 -0.294 0.000 0.226 797 L C 0.730 177.666 176.870 0.111 0.000 1.137 797 L CA 0.447 55.360 54.840 0.121 0.000 0.863 797 L CB -0.803 41.310 42.059 0.090 0.000 0.985 797 L HN -0.003 nan 8.230 nan 0.000 0.451 798 Q N 0.619 120.470 119.800 0.086 0.000 2.452 798 Q HA -0.198 3.966 4.340 -0.294 0.000 0.318 798 Q C -0.259 175.839 176.000 0.164 0.000 1.386 798 Q CA 0.320 56.194 55.803 0.117 0.000 0.872 798 Q CB -1.484 27.329 28.738 0.125 0.000 1.151 798 Q HN 0.450 nan 8.270 nan 0.000 0.417 799 I N 1.180 121.865 120.570 0.192 0.000 2.533 799 I HA 0.027 4.021 4.170 -0.294 0.000 0.284 799 I C 1.381 177.737 176.117 0.399 0.000 1.109 799 I CA 0.419 61.909 61.300 0.316 0.000 1.412 799 I CB 0.816 39.105 38.000 0.482 0.000 1.396 799 I HN 0.180 nan 8.210 nan 0.000 0.543 800 T N 3.318 118.062 114.554 0.315 0.000 2.882 800 T HA 0.288 4.462 4.350 -0.294 0.000 0.287 800 T C -1.843 173.019 174.700 0.270 0.000 1.014 800 T CA -1.753 60.528 62.100 0.302 0.000 1.049 800 T CB 1.416 70.404 68.868 0.200 0.000 1.001 800 T HN 0.300 nan 8.240 nan 0.000 0.525 801 P HA -0.109 nan 4.420 nan 0.000 0.216 801 P C 1.752 179.074 177.300 0.035 0.000 1.150 801 P CA 1.169 64.321 63.100 0.087 0.000 0.843 801 P CB 0.080 31.889 31.700 0.180 0.000 0.787 802 Q N -0.497 119.356 119.800 0.089 0.000 2.020 802 Q HA -0.196 3.968 4.340 -0.294 0.000 0.202 802 Q C 2.152 178.211 176.000 0.098 0.000 0.982 802 Q CA 1.446 57.299 55.803 0.083 0.000 0.838 802 Q CB -0.357 28.444 28.738 0.105 0.000 0.899 802 Q HN 0.399 nan 8.270 nan 0.000 0.423 803 E N -0.042 120.241 120.200 0.138 0.000 2.077 803 E HA -0.196 3.978 4.350 -0.294 0.000 0.193 803 E C 1.728 178.430 176.600 0.171 0.000 0.989 803 E CA 0.946 57.449 56.400 0.172 0.000 0.800 803 E CB -0.204 29.621 29.700 0.208 0.000 0.746 803 E HN 0.256 nan 8.360 nan 0.000 0.452 804 F N 1.780 121.693 119.950 -0.062 0.000 2.069 804 F HA -0.214 4.136 4.527 -0.294 0.000 0.298 804 F C 1.884 177.633 175.800 -0.085 0.000 1.113 804 F CA 1.449 59.323 58.000 -0.211 0.000 1.214 804 F CB -0.408 37.891 39.000 -1.168 0.000 0.978 804 F HN -0.096 nan 8.300 nan 0.000 0.474 805 L N -0.604 120.349 121.223 -0.451 0.000 2.012 805 L HA -0.292 3.871 4.340 -0.294 0.000 0.210 805 L C 2.882 179.682 176.870 -0.117 0.000 1.073 805 L CA 1.592 56.192 54.840 -0.400 0.000 0.748 805 L CB -1.126 40.831 42.059 -0.169 0.000 0.891 805 L HN 0.434 nan 8.230 nan 0.000 0.431 806 C N -0.014 119.319 119.300 0.055 0.000 2.440 806 C HA -0.144 4.140 4.460 -0.294 0.000 0.278 806 C C 2.901 178.011 174.990 0.199 0.000 1.295 806 C CA 0.690 59.858 59.018 0.251 0.000 1.738 806 C CB -0.487 27.448 27.740 0.323 0.000 1.987 806 C HN 0.441 nan 8.230 nan 0.000 0.492 807 M N 0.199 119.861 119.600 0.105 0.000 2.132 807 M HA -0.135 4.169 4.480 -0.294 0.000 0.263 807 M C 2.282 178.516 176.300 -0.109 0.000 1.065 807 M CA 1.926 57.247 55.300 0.034 0.000 1.122 807 M CB -0.555 32.110 32.600 0.109 0.000 1.365 807 M HN 0.359 nan 8.290 nan 0.000 0.411 808 K N 0.764 121.093 120.400 -0.118 0.000 2.057 808 K HA -0.138 4.006 4.320 -0.294 0.000 0.207 808 K C 1.908 178.517 176.600 0.014 0.000 1.049 808 K CA 1.576 57.772 56.287 -0.151 0.000 0.931 808 K CB -0.116 32.165 32.500 -0.364 0.000 0.714 808 K HN 0.266 nan 8.250 nan 0.000 0.440 809 A N 1.040 123.948 122.820 0.147 0.000 1.902 809 A HA -0.126 4.018 4.320 -0.294 0.000 0.217 809 A C 2.123 179.682 177.584 -0.041 0.000 1.181 809 A CA 1.312 53.441 52.037 0.154 0.000 0.623 809 A CB -0.640 18.511 19.000 0.252 0.000 0.818 809 A HN 0.362 nan 8.150 nan 0.000 0.443 810 L N -0.660 120.634 121.223 0.118 0.000 2.083 810 L HA -0.162 4.002 4.340 -0.294 0.000 0.209 810 L C 2.478 179.381 176.870 0.055 0.000 1.083 810 L CA 0.905 55.858 54.840 0.188 0.000 0.752 810 L CB -0.296 41.901 42.059 0.230 0.000 0.899 810 L HN 0.405 nan 8.230 nan 0.000 0.433 811 L N -0.833 120.352 121.223 -0.063 0.000 2.187 811 L HA -0.246 3.917 4.340 -0.294 0.000 0.213 811 L C 2.424 179.248 176.870 -0.076 0.000 1.100 811 L CA 0.652 55.431 54.840 -0.101 0.000 0.765 811 L CB -0.291 41.648 42.059 -0.201 0.000 0.904 811 L HN 0.314 nan 8.230 nan 0.000 0.437 812 L N -0.863 120.247 121.223 -0.189 0.000 2.201 812 L HA -0.136 4.028 4.340 -0.294 0.000 0.212 812 L C 1.080 177.749 176.870 -0.335 0.000 1.105 812 L CA 1.735 56.380 54.840 -0.325 0.000 0.775 812 L CB -0.278 41.384 42.059 -0.663 0.000 0.913 812 L HN 0.041 nan 8.230 nan 0.000 0.440 813 F N -1.132 118.879 119.950 0.100 0.000 2.837 813 F HA 0.346 4.696 4.527 -0.294 0.000 0.298 813 F C 1.358 177.316 175.800 0.263 0.000 1.161 813 F CA -0.245 57.861 58.000 0.177 0.000 1.353 813 F CB -0.483 38.376 39.000 -0.235 0.000 0.951 813 F HN -0.074 nan 8.300 nan 0.000 0.508 814 S N 0.873 116.731 115.700 0.263 0.000 2.664 814 S HA 0.413 4.707 4.470 -0.294 0.000 0.245 814 S C -0.020 174.606 174.600 0.042 0.000 1.019 814 S CA -0.140 58.129 58.200 0.115 0.000 0.996 814 S CB 0.183 63.382 63.200 -0.001 0.000 0.878 814 S HN 0.341 nan 8.310 nan 0.000 0.493 815 I N 2.153 122.792 120.570 0.115 0.000 2.690 815 I HA 0.473 4.467 4.170 -0.294 0.000 0.286 815 I C -1.831 174.289 176.117 0.005 0.000 1.313 815 I CA -0.838 60.471 61.300 0.015 0.000 1.070 815 I CB 1.151 39.167 38.000 0.027 0.000 1.323 815 I HN 0.214 nan 8.210 nan 0.000 0.432 816 I N 4.249 124.740 120.570 -0.131 0.000 3.195 816 I HA 0.728 4.722 4.170 -0.294 0.000 0.313 816 I C -2.899 173.076 176.117 -0.236 0.000 1.237 816 I CA -2.707 58.479 61.300 -0.191 0.000 0.963 816 I CB 2.017 39.794 38.000 -0.371 0.000 1.278 816 I HN 0.199 nan 8.210 nan 0.000 0.460 817 P HA 0.112 nan 4.420 nan 0.000 0.268 817 P C 0.897 178.116 177.300 -0.135 0.000 1.205 817 P CA -0.240 62.757 63.100 -0.172 0.000 0.771 817 P CB 1.038 32.685 31.700 -0.087 0.000 0.858 818 V N 2.266 122.111 119.914 -0.115 0.000 2.343 818 V HA -0.223 3.720 4.120 -0.294 0.000 0.247 818 V C 1.320 177.372 176.094 -0.070 0.000 1.051 818 V CA 2.023 64.273 62.300 -0.083 0.000 1.036 818 V CB -0.909 30.874 31.823 -0.067 0.000 0.654 818 V HN 0.547 nan 8.190 nan 0.000 0.451 819 D N 0.079 120.439 120.400 -0.067 0.000 2.378 819 D HA 0.280 4.744 4.640 -0.294 0.000 0.227 819 D C 1.066 177.330 176.300 -0.060 0.000 1.012 819 D CA 1.201 55.168 54.000 -0.055 0.000 0.905 819 D CB -0.037 40.735 40.800 -0.047 0.000 0.895 819 D HN 0.567 nan 8.370 nan 0.000 0.532 820 G N -0.330 108.424 108.800 -0.077 0.000 2.663 820 G HA2 -0.167 3.616 3.960 -0.294 0.000 0.686 820 G HA3 -0.167 3.616 3.960 -0.294 0.000 0.686 820 G C -0.652 174.198 174.900 -0.083 0.000 1.246 820 G CA -0.860 44.188 45.100 -0.087 0.000 0.795 820 G HN 0.162 nan 8.290 nan 0.000 0.627 821 L N 1.284 122.448 121.223 -0.099 0.000 2.431 821 L HA 0.428 4.592 4.340 -0.294 0.000 0.260 821 L C 2.024 178.849 176.870 -0.075 0.000 1.098 821 L CA -1.241 53.550 54.840 -0.081 0.000 0.800 821 L CB 0.781 42.785 42.059 -0.092 0.000 1.210 821 L HN 0.627 nan 8.230 nan 0.000 0.465 822 K N 0.738 121.071 120.400 -0.112 0.000 2.034 822 K HA -0.158 3.986 4.320 -0.294 0.000 0.214 822 K C 0.141 176.706 176.600 -0.058 0.000 1.051 822 K CA 1.758 57.943 56.287 -0.170 0.000 0.931 822 K CB -0.412 31.795 32.500 -0.488 0.000 0.715 822 K HN 0.472 nan 8.250 nan 0.000 0.446 823 N N 1.043 119.764 118.700 0.035 0.000 2.904 823 N HA 0.056 4.620 4.740 -0.294 0.000 0.257 823 N C 0.385 175.947 175.510 0.086 0.000 1.363 823 N CA -0.125 52.986 53.050 0.101 0.000 0.856 823 N CB 1.520 40.252 38.487 0.408 0.000 1.166 823 N HN 0.008 nan 8.380 nan 0.000 0.499 824 Q N 1.380 121.182 119.800 0.003 0.000 2.167 824 Q HA 0.003 4.167 4.340 -0.294 0.000 0.202 824 Q C 1.013 177.053 176.000 0.066 0.000 0.970 824 Q CA 1.747 57.568 55.803 0.029 0.000 0.855 824 Q CB 0.247 28.969 28.738 -0.027 0.000 0.911 824 Q HN 0.372 nan 8.270 nan 0.000 0.438 825 K N -0.994 119.364 120.400 -0.070 0.000 2.148 825 K HA -0.084 4.060 4.320 -0.294 0.000 0.204 825 K C 1.700 178.270 176.600 -0.050 0.000 1.050 825 K CA 1.093 57.311 56.287 -0.115 0.000 0.942 825 K CB -0.127 32.219 32.500 -0.257 0.000 0.724 825 K HN 0.168 nan 8.250 nan 0.000 0.446 826 F N 0.146 120.128 119.950 0.055 0.000 2.146 826 F HA -0.105 4.246 4.527 -0.294 0.000 0.298 826 F C 2.100 177.912 175.800 0.019 0.000 1.096 826 F CA 0.601 58.615 58.000 0.023 0.000 1.275 826 F CB -0.784 38.228 39.000 0.021 0.000 1.008 826 F HN -0.042 nan 8.300 nan 0.000 0.480 827 F N 1.354 121.379 119.950 0.125 0.000 2.102 827 F HA -0.221 4.130 4.527 -0.294 0.000 0.298 827 F C 2.184 177.969 175.800 -0.025 0.000 1.105 827 F CA 1.793 59.813 58.000 0.034 0.000 1.239 827 F CB -0.415 38.624 39.000 0.065 0.000 0.991 827 F HN -0.128 nan 8.300 nan 0.000 0.474 828 D N 0.249 120.781 120.400 0.220 0.000 2.117 828 D HA -0.179 4.285 4.640 -0.294 0.000 0.197 828 D C 2.183 178.448 176.300 -0.059 0.000 0.987 828 D CA 1.159 55.214 54.000 0.090 0.000 0.829 828 D CB -0.438 40.433 40.800 0.119 0.000 0.961 828 D HN 0.400 nan 8.370 nan 0.000 0.460 829 E N 0.484 120.666 120.200 -0.030 0.000 2.038 829 E HA -0.149 4.025 4.350 -0.294 0.000 0.195 829 E C 2.218 178.745 176.600 -0.122 0.000 1.000 829 E CA 0.366 56.742 56.400 -0.040 0.000 0.803 829 E CB -0.324 29.396 29.700 0.035 0.000 0.750 829 E HN 0.163 nan 8.360 nan 0.000 0.448 830 L N 1.600 122.697 121.223 -0.211 0.000 1.989 830 L HA -0.181 3.982 4.340 -0.294 0.000 0.211 830 L C 2.659 179.272 176.870 -0.428 0.000 1.071 830 L CA 1.902 56.542 54.840 -0.335 0.000 0.749 830 L CB -0.649 41.089 42.059 -0.535 0.000 0.890 830 L HN 0.037 nan 8.230 nan 0.000 0.431 831 R N -0.744 119.338 120.500 -0.697 0.000 2.096 831 R HA -0.263 3.901 4.340 -0.294 0.000 0.240 831 R C 2.376 178.605 176.300 -0.119 0.000 1.139 831 R CA 2.405 58.212 56.100 -0.489 0.000 0.952 831 R CB -0.493 29.529 30.300 -0.463 0.000 0.854 831 R HN 0.488 nan 8.270 nan 0.000 0.436 832 M N 0.612 120.148 119.600 -0.106 0.000 2.108 832 M HA -0.191 4.113 4.480 -0.294 0.000 0.261 832 M C 1.422 177.697 176.300 -0.042 0.000 1.066 832 M CA 2.109 57.392 55.300 -0.029 0.000 1.107 832 M CB -0.180 32.399 32.600 -0.035 0.000 1.356 832 M HN 0.303 nan 8.290 nan 0.000 0.406 833 N N -1.274 117.369 118.700 -0.094 0.000 2.223 833 N HA -0.176 4.388 4.740 -0.294 0.000 0.185 833 N C 1.303 176.648 175.510 -0.275 0.000 1.016 833 N CA 1.257 54.197 53.050 -0.182 0.000 0.863 833 N CB -0.114 38.242 38.487 -0.219 0.000 0.983 833 N HN 0.406 nan 8.380 nan 0.000 0.429 834 Y N 0.930 121.135 120.300 -0.158 0.000 2.314 834 Y HA 0.045 4.418 4.550 -0.294 0.000 0.293 834 Y C 1.989 177.891 175.900 0.003 0.000 1.129 834 Y CA 0.602 58.660 58.100 -0.071 0.000 1.201 834 Y CB 0.066 38.567 38.460 0.069 0.000 0.999 834 Y HN 0.059 nan 8.280 nan 0.000 0.541 835 I N -0.430 120.236 120.570 0.160 0.000 2.353 835 I HA -0.246 3.748 4.170 -0.294 0.000 0.248 835 I C 2.504 178.670 176.117 0.082 0.000 1.119 835 I CA 0.997 62.421 61.300 0.206 0.000 1.417 835 I CB -0.235 37.924 38.000 0.265 0.000 1.078 835 I HN 0.032 nan 8.210 nan 0.000 0.421 836 K N 1.024 121.406 120.400 -0.030 0.000 2.057 836 K HA -0.182 3.961 4.320 -0.294 0.000 0.207 836 K C 1.899 178.415 176.600 -0.141 0.000 1.049 836 K CA 1.559 57.787 56.287 -0.098 0.000 0.931 836 K CB -0.117 32.300 32.500 -0.138 0.000 0.714 836 K HN 0.224 nan 8.250 nan 0.000 0.440 837 E N 0.704 120.758 120.200 -0.245 0.000 2.072 837 E HA -0.163 4.011 4.350 -0.294 0.000 0.191 837 E C 1.997 178.551 176.600 -0.077 0.000 0.985 837 E CA 0.579 56.779 56.400 -0.333 0.000 0.801 837 E CB -0.392 28.793 29.700 -0.857 0.000 0.750 837 E HN 0.163 nan 8.360 nan 0.000 0.452 838 L N 1.675 122.919 121.223 0.036 0.000 2.191 838 L HA -0.159 4.005 4.340 -0.294 0.000 0.212 838 L C 1.620 178.564 176.870 0.124 0.000 1.103 838 L CA 1.690 56.615 54.840 0.140 0.000 0.769 838 L CB -0.317 41.869 42.059 0.212 0.000 0.908 838 L HN -0.076 nan 8.230 nan 0.000 0.438 839 D N -0.587 119.847 120.400 0.057 0.000 2.123 839 D HA -0.123 4.341 4.640 -0.294 0.000 0.200 839 D C 2.306 178.605 176.300 -0.002 0.000 0.976 839 D CA 0.967 54.965 54.000 -0.004 0.000 0.831 839 D CB 0.106 40.850 40.800 -0.093 0.000 0.974 839 D HN 0.336 nan 8.370 nan 0.000 0.469 840 R N 0.174 120.663 120.500 -0.019 0.000 2.081 840 R HA -0.080 4.083 4.340 -0.294 0.000 0.235 840 R C 2.272 178.591 176.300 0.031 0.000 1.131 840 R CA 0.632 56.726 56.100 -0.011 0.000 0.960 840 R CB -0.131 30.146 30.300 -0.038 0.000 0.856 840 R HN 0.219 nan 8.270 nan 0.000 0.436 841 I N 1.004 121.611 120.570 0.061 0.000 2.099 841 I HA -0.277 3.716 4.170 -0.294 0.000 0.239 841 I C 2.330 178.499 176.117 0.087 0.000 1.066 841 I CA 1.521 62.877 61.300 0.093 0.000 1.324 841 I CB -0.938 37.140 38.000 0.129 0.000 1.037 841 I HN 0.054 nan 8.210 nan 0.000 0.401 842 I N 1.401 122.028 120.570 0.096 0.000 2.151 842 I HA -0.257 3.737 4.170 -0.294 0.000 0.243 842 I C 2.604 178.761 176.117 0.067 0.000 1.080 842 I CA 1.939 63.297 61.300 0.096 0.000 1.339 842 I CB -0.942 37.131 38.000 0.122 0.000 1.039 842 I HN 0.178 nan 8.210 nan 0.000 0.409 843 A N -1.221 121.625 122.820 0.043 0.000 2.119 843 A HA -0.183 3.960 4.320 -0.294 0.000 0.216 843 A C 2.467 180.068 177.584 0.028 0.000 1.152 843 A CA 1.090 53.143 52.037 0.026 0.000 0.708 843 A CB -1.319 17.683 19.000 0.004 0.000 0.805 843 A HN 0.620 nan 8.150 nan 0.000 0.460 844 C N -0.431 118.890 119.300 0.036 0.000 2.375 844 C HA -0.151 4.132 4.460 -0.294 0.000 0.274 844 C C 2.060 177.071 174.990 0.035 0.000 1.190 844 C CA 1.904 60.943 59.018 0.035 0.000 1.775 844 C CB -0.652 27.116 27.740 0.047 0.000 2.067 844 C HN 0.453 nan 8.230 nan 0.000 0.463 845 K N -0.030 120.395 120.400 0.042 0.000 2.455 845 K HA 0.317 4.460 4.320 -0.294 0.000 0.206 845 K C -0.104 176.518 176.600 0.038 0.000 1.027 845 K CA 0.156 56.467 56.287 0.040 0.000 1.113 845 K CB 0.049 32.577 32.500 0.046 0.000 0.850 845 K HN 0.548 nan 8.250 nan 0.000 0.503 846 R N 0.178 120.700 120.500 0.035 0.000 2.476 846 R HA 0.311 4.475 4.340 -0.294 0.000 0.305 846 R C 0.186 176.500 176.300 0.023 0.000 0.965 846 R CA -0.373 55.747 56.100 0.033 0.000 0.867 846 R CB 1.422 31.746 30.300 0.041 0.000 1.176 846 R HN -0.069 nan 8.270 nan 0.000 0.447 847 K N 0.897 121.308 120.400 0.019 0.000 2.308 847 K HA 0.016 4.160 4.320 -0.294 0.000 0.197 847 K C 0.180 176.786 176.600 0.010 0.000 1.049 847 K CA 0.436 56.730 56.287 0.013 0.000 0.991 847 K CB 0.272 32.779 32.500 0.012 0.000 0.836 847 K HN 0.612 nan 8.250 nan 0.000 0.500 848 N N 2.003 120.711 118.700 0.013 0.000 2.406 848 N HA 0.105 4.669 4.740 -0.294 0.000 0.251 848 N C -2.542 172.976 175.510 0.012 0.000 1.069 848 N CA -1.432 51.625 53.050 0.011 0.000 0.947 848 N CB 1.348 39.842 38.487 0.012 0.000 1.111 848 N HN -0.293 nan 8.380 nan 0.000 0.497 849 P HA -0.259 nan 4.420 nan 0.000 0.219 849 P C 1.186 178.494 177.300 0.013 0.000 1.158 849 P CA 1.663 64.766 63.100 0.004 0.000 0.895 849 P CB 0.111 31.809 31.700 -0.003 0.000 0.792 850 T N -1.181 113.380 114.554 0.012 0.000 2.699 850 T HA -0.202 3.972 4.350 -0.294 0.000 0.268 850 T C 2.001 176.718 174.700 0.029 0.000 1.036 850 T CA 1.920 64.029 62.100 0.016 0.000 1.147 850 T CB -1.043 67.830 68.868 0.008 0.000 0.862 850 T HN 0.151 nan 8.240 nan 0.000 0.446 851 S N -0.274 115.444 115.700 0.030 0.000 2.370 851 S HA -0.165 4.128 4.470 -0.294 0.000 0.226 851 S C 2.380 177.017 174.600 0.061 0.000 1.033 851 S CA 1.458 59.684 58.200 0.042 0.000 1.011 851 S CB -0.792 62.431 63.200 0.038 0.000 0.852 851 S HN 0.678 nan 8.310 nan 0.000 0.457 852 C N 0.970 120.303 119.300 0.054 0.000 2.432 852 C HA 0.006 4.290 4.460 -0.294 0.000 0.277 852 C C 3.070 178.123 174.990 0.105 0.000 1.249 852 C CA 1.075 60.133 59.018 0.067 0.000 1.725 852 C CB -1.595 26.162 27.740 0.029 0.000 2.028 852 C HN 0.614 nan 8.230 nan 0.000 0.477 853 S N -0.001 115.750 115.700 0.085 0.000 2.383 853 S HA -0.216 4.077 4.470 -0.294 0.000 0.229 853 S C 1.982 176.700 174.600 0.196 0.000 1.030 853 S CA 1.339 59.618 58.200 0.131 0.000 1.002 853 S CB -0.416 62.831 63.200 0.078 0.000 0.829 853 S HN 0.605 nan 8.310 nan 0.000 0.467 854 R N 0.775 121.355 120.500 0.132 0.000 2.081 854 R HA -0.043 4.121 4.340 -0.294 0.000 0.235 854 R C 2.508 178.928 176.300 0.200 0.000 1.131 854 R CA 1.254 57.434 56.100 0.134 0.000 0.960 854 R CB -0.097 30.247 30.300 0.073 0.000 0.856 854 R HN 0.098 nan 8.270 nan 0.000 0.436 855 R N -0.078 120.528 120.500 0.177 0.000 2.075 855 R HA -0.123 4.041 4.340 -0.294 0.000 0.232 855 R C 1.894 178.315 176.300 0.202 0.000 1.126 855 R CA 1.522 57.725 56.100 0.172 0.000 0.963 855 R CB -0.909 29.481 30.300 0.149 0.000 0.858 855 R HN 0.236 nan 8.270 nan 0.000 0.435 856 F N -0.087 119.909 119.950 0.077 0.000 2.134 856 F HA -0.197 4.155 4.527 -0.291 0.000 0.299 856 F C 1.896 177.729 175.800 0.055 0.000 1.097 856 F CA 1.672 59.693 58.000 0.034 0.000 1.264 856 F CB -0.727 38.290 39.000 0.028 0.000 1.001 856 F HN 0.162 nan 8.300 nan 0.000 0.479 857 Y N 1.190 121.549 120.300 0.099 0.000 2.097 857 Y HA -0.306 4.063 4.550 -0.302 0.000 0.282 857 Y C 2.533 178.402 175.900 -0.052 0.000 1.152 857 Y CA 2.394 60.518 58.100 0.039 0.000 1.136 857 Y CB -0.821 37.684 38.460 0.075 0.000 0.975 857 Y HN 0.198 nan 8.280 nan 0.000 0.498 858 Q N -0.124 119.715 119.800 0.065 0.000 2.061 858 Q HA -0.211 3.953 4.340 -0.294 0.000 0.204 858 Q C 2.321 178.248 176.000 -0.122 0.000 0.984 858 Q CA 2.161 57.945 55.803 -0.032 0.000 0.846 858 Q CB -0.309 28.477 28.738 0.079 0.000 0.902 858 Q HN 0.529 nan 8.270 nan 0.000 0.421 859 L N 0.257 121.407 121.223 -0.122 0.000 2.093 859 L HA -0.132 4.031 4.340 -0.294 0.000 0.208 859 L C 2.674 179.368 176.870 -0.293 0.000 1.085 859 L CA 1.588 56.341 54.840 -0.144 0.000 0.755 859 L CB -1.048 40.954 42.059 -0.095 0.000 0.904 859 L HN 0.429 nan 8.230 nan 0.000 0.435 860 T N -3.127 111.107 114.554 -0.533 0.000 2.951 860 T HA -0.148 4.025 4.350 -0.294 0.000 0.268 860 T C 1.866 176.461 174.700 -0.175 0.000 1.073 860 T CA 0.767 62.472 62.100 -0.658 0.000 1.134 860 T CB -0.033 68.111 68.868 -1.207 0.000 0.884 860 T HN -0.007 nan 8.240 nan 0.000 0.479 861 K N 0.793 121.065 120.400 -0.214 0.000 2.062 861 K HA 0.203 4.346 4.320 -0.294 0.000 0.205 861 K C 2.023 178.572 176.600 -0.085 0.000 1.051 861 K CA 0.625 56.788 56.287 -0.207 0.000 0.941 861 K CB -0.856 31.349 32.500 -0.491 0.000 0.719 861 K HN 0.315 nan 8.250 nan 0.000 0.440 862 L N 0.650 121.817 121.223 -0.093 0.000 2.017 862 L HA -0.083 4.081 4.340 -0.294 0.000 0.208 862 L C 1.828 178.698 176.870 -0.001 0.000 1.073 862 L CA 1.628 56.449 54.840 -0.031 0.000 0.745 862 L CB -0.565 41.489 42.059 -0.009 0.000 0.894 862 L HN 0.215 nan 8.230 nan 0.000 0.432 863 L N -0.529 120.670 121.223 -0.039 0.000 2.013 863 L HA -0.276 3.888 4.340 -0.294 0.000 0.212 863 L C 2.343 179.226 176.870 0.021 0.000 1.073 863 L CA 1.621 56.421 54.840 -0.066 0.000 0.753 863 L CB -0.851 41.192 42.059 -0.028 0.000 0.890 863 L HN 0.325 nan 8.230 nan 0.000 0.432 864 D N -0.418 120.056 120.400 0.124 0.000 2.123 864 D HA -0.176 4.287 4.640 -0.294 0.000 0.196 864 D C 2.349 178.756 176.300 0.179 0.000 0.992 864 D CA 1.761 55.890 54.000 0.216 0.000 0.833 864 D CB -0.204 40.804 40.800 0.346 0.000 0.954 864 D HN 0.365 nan 8.370 nan 0.000 0.455 865 S N -0.145 115.621 115.700 0.110 0.000 2.465 865 S HA -0.112 4.182 4.470 -0.294 0.000 0.241 865 S C 2.080 176.728 174.600 0.079 0.000 1.000 865 S CA 0.672 58.926 58.200 0.090 0.000 0.964 865 S CB -0.422 62.807 63.200 0.049 0.000 0.763 865 S HN 0.085 nan 8.310 nan 0.000 0.512 866 V N 1.516 121.465 119.914 0.058 0.000 2.488 866 V HA -0.097 3.846 4.120 -0.294 0.000 0.246 866 V C 2.926 179.029 176.094 0.016 0.000 1.046 866 V CA 1.482 63.807 62.300 0.041 0.000 1.053 866 V CB -0.656 31.174 31.823 0.011 0.000 0.679 866 V HN 0.459 nan 8.190 nan 0.000 0.458 867 Q N -0.175 119.635 119.800 0.016 0.000 2.030 867 Q HA -0.173 3.990 4.340 -0.294 0.000 0.204 867 Q C 0.333 176.383 176.000 0.084 0.000 0.986 867 Q CA 2.092 57.896 55.803 0.002 0.000 0.843 867 Q CB -2.061 26.593 28.738 -0.140 0.000 0.904 867 Q HN 0.508 nan 8.270 nan 0.000 0.420 868 P HA -0.108 nan 4.420 nan 0.000 0.216 868 P C 1.467 178.807 177.300 0.067 0.000 1.150 868 P CA 1.064 64.243 63.100 0.131 0.000 0.837 868 P CB -0.155 31.620 31.700 0.125 0.000 0.786 869 I N -0.630 119.961 120.570 0.035 0.000 2.202 869 I HA -0.235 3.759 4.170 -0.294 0.000 0.242 869 I C 2.345 178.430 176.117 -0.053 0.000 1.091 869 I CA 1.477 62.774 61.300 -0.006 0.000 1.368 869 I CB -0.890 37.099 38.000 -0.018 0.000 1.058 869 I HN -0.092 nan 8.210 nan 0.000 0.410 870 A N 0.772 123.533 122.820 -0.098 0.000 1.940 870 A HA -0.265 3.879 4.320 -0.294 0.000 0.219 870 A C 2.312 179.734 177.584 -0.269 0.000 1.176 870 A CA 1.887 53.763 52.037 -0.268 0.000 0.631 870 A CB -0.530 18.298 19.000 -0.288 0.000 0.814 870 A HN 0.288 nan 8.150 nan 0.000 0.446 871 R N 0.501 120.990 120.500 -0.018 0.000 2.083 871 R HA -0.130 4.034 4.340 -0.294 0.000 0.237 871 R C 1.868 178.250 176.300 0.137 0.000 1.137 871 R CA 2.252 58.434 56.100 0.136 0.000 0.951 871 R CB -0.710 29.675 30.300 0.140 0.000 0.851 871 R HN 0.692 nan 8.270 nan 0.000 0.434 872 E N -0.068 120.187 120.200 0.093 0.000 2.077 872 E HA -0.151 4.023 4.350 -0.294 0.000 0.193 872 E C 2.006 178.708 176.600 0.171 0.000 0.989 872 E CA 1.418 57.898 56.400 0.132 0.000 0.800 872 E CB -0.163 29.598 29.700 0.101 0.000 0.746 872 E HN 0.324 nan 8.360 nan 0.000 0.452 873 L N -0.041 121.221 121.223 0.065 0.000 2.141 873 L HA -0.169 3.995 4.340 -0.294 0.000 0.209 873 L C 2.238 179.229 176.870 0.200 0.000 1.094 873 L CA 1.140 56.018 54.840 0.063 0.000 0.763 873 L CB -0.495 41.498 42.059 -0.109 0.000 0.908 873 L HN 0.236 nan 8.230 nan 0.000 0.437 874 H N -1.195 117.973 119.070 0.163 0.000 2.357 874 H HA -0.202 4.179 4.556 -0.292 0.000 0.301 874 H C 2.380 177.859 175.328 0.251 0.000 1.082 874 H CA 1.072 57.240 56.048 0.199 0.000 1.342 874 H CB 0.303 30.148 29.762 0.138 0.000 1.389 874 H HN 0.181 nan 8.280 nan 0.000 0.511 875 Q N 0.480 120.494 119.800 0.356 0.000 2.050 875 Q HA -0.164 4.000 4.340 -0.294 0.000 0.202 875 Q C 1.978 178.185 176.000 0.345 0.000 0.980 875 Q CA 1.525 57.508 55.803 0.301 0.000 0.840 875 Q CB -0.516 28.354 28.738 0.220 0.000 0.898 875 Q HN 0.408 nan 8.270 nan 0.000 0.424 876 F N 0.225 120.300 119.950 0.209 0.000 2.095 876 F HA -0.153 4.198 4.527 -0.293 0.000 0.298 876 F C 2.017 177.959 175.800 0.236 0.000 1.104 876 F CA 1.613 59.730 58.000 0.194 0.000 1.232 876 F CB -0.718 38.377 39.000 0.158 0.000 0.987 876 F HN 0.181 nan 8.300 nan 0.000 0.475 877 A N -0.259 122.892 122.820 0.551 0.000 1.877 877 A HA -0.227 3.916 4.320 -0.294 0.000 0.216 877 A C 2.138 179.920 177.584 0.331 0.000 1.186 877 A CA 1.641 53.979 52.037 0.501 0.000 0.620 877 A CB -1.573 17.739 19.000 0.520 0.000 0.822 877 A HN 0.489 nan 8.150 nan 0.000 0.443 878 F N 1.471 121.528 119.950 0.179 0.000 2.069 878 F HA -0.217 4.133 4.527 -0.294 0.000 0.298 878 F C 1.809 177.614 175.800 0.009 0.000 1.113 878 F CA 2.281 60.323 58.000 0.070 0.000 1.214 878 F CB -0.450 38.594 39.000 0.073 0.000 0.978 878 F HN 0.257 nan 8.300 nan 0.000 0.474 879 D N 0.464 120.872 120.400 0.014 0.000 2.116 879 D HA -0.213 4.251 4.640 -0.294 0.000 0.193 879 D C 2.226 178.411 176.300 -0.191 0.000 0.998 879 D CA 1.564 55.479 54.000 -0.142 0.000 0.836 879 D CB -0.740 40.004 40.800 -0.093 0.000 0.951 879 D HN 0.295 nan 8.370 nan 0.000 0.449 880 L N 0.302 121.477 121.223 -0.082 0.000 2.046 880 L HA -0.077 4.087 4.340 -0.294 0.000 0.208 880 L C 2.125 178.909 176.870 -0.144 0.000 1.077 880 L CA 1.110 55.968 54.840 0.029 0.000 0.747 880 L CB -0.702 41.563 42.059 0.342 0.000 0.896 880 L HN 0.044 nan 8.230 nan 0.000 0.432 881 L N -0.840 120.127 121.223 -0.428 0.000 2.042 881 L HA -0.223 3.941 4.340 -0.294 0.000 0.210 881 L C 2.314 178.918 176.870 -0.445 0.000 1.076 881 L CA 1.742 56.106 54.840 -0.793 0.000 0.749 881 L CB -0.580 41.027 42.059 -0.753 0.000 0.893 881 L HN 0.198 nan 8.230 nan 0.000 0.432 882 I N 0.536 120.852 120.570 -0.423 0.000 2.113 882 I HA -0.283 3.711 4.170 -0.294 0.000 0.238 882 I C 2.472 178.503 176.117 -0.143 0.000 1.070 882 I CA 2.040 63.158 61.300 -0.302 0.000 1.332 882 I CB -1.493 36.256 38.000 -0.419 0.000 1.044 882 I HN 0.506 nan 8.210 nan 0.000 0.402 883 K N 0.228 120.554 120.400 -0.125 0.000 2.365 883 K HA 0.013 4.157 4.320 -0.294 0.000 0.199 883 K C 1.929 178.532 176.600 0.005 0.000 1.045 883 K CA 1.148 57.404 56.287 -0.052 0.000 0.962 883 K CB -0.195 32.282 32.500 -0.038 0.000 0.759 883 K HN 0.036 nan 8.250 nan 0.000 0.469 884 S N 0.929 116.635 115.700 0.010 0.000 2.377 884 S HA -0.132 4.162 4.470 -0.294 0.000 0.223 884 S C 1.671 176.331 174.600 0.099 0.000 1.030 884 S CA 0.732 58.984 58.200 0.086 0.000 0.970 884 S CB -0.471 62.817 63.200 0.146 0.000 0.830 884 S HN 0.561 nan 8.310 nan 0.000 0.473 885 H N 0.047 119.066 119.070 -0.085 0.000 2.437 885 H HA -0.097 4.283 4.556 -0.294 0.000 0.296 885 H C 0.840 176.149 175.328 -0.032 0.000 1.121 885 H CA 0.895 56.901 56.048 -0.070 0.000 1.255 885 H CB -0.087 29.609 29.762 -0.109 0.000 1.366 885 H HN 0.210 nan 8.280 nan 0.000 0.512 886 M N 1.196 120.827 119.600 0.053 0.000 2.922 886 M HA 0.115 4.419 4.480 -0.294 0.000 0.294 886 M C 0.733 177.056 176.300 0.038 0.000 1.556 886 M CA 0.799 56.090 55.300 -0.016 0.000 1.568 886 M CB -0.998 31.582 32.600 -0.033 0.000 1.462 886 M HN 0.447 nan 8.290 nan 0.000 0.489 887 V N 1.163 121.112 119.914 0.058 0.000 0.553 887 V HA -0.279 3.665 4.120 -0.294 0.000 0.092 887 V C 0.741 176.885 176.094 0.083 0.000 2.050 887 V CA 1.252 63.589 62.300 0.062 0.000 3.489 887 V CB -2.239 29.610 31.823 0.044 0.000 0.781 887 V HN 1.036 nan 8.190 nan 0.000 0.813 888 S N 0.441 116.195 115.700 0.091 0.000 3.363 888 S HA 0.860 5.154 4.470 -0.294 0.000 0.267 888 S C 0.617 175.294 174.600 0.129 0.000 1.288 888 S CA 0.792 59.051 58.200 0.099 0.000 0.948 888 S CB 0.268 63.525 63.200 0.094 0.000 1.397 888 S HN 2.392 nan 8.310 nan 0.000 0.493 889 V N 0.932 120.910 119.914 0.107 0.000 3.416 889 V HA 0.348 4.292 4.120 -0.294 0.000 0.334 889 V C 1.349 177.518 176.094 0.125 0.000 1.271 889 V CA 0.944 63.292 62.300 0.080 0.000 1.274 889 V CB -1.597 30.216 31.823 -0.016 0.000 1.153 889 V HN 0.775 nan 8.190 nan 0.000 0.433 890 D N -0.157 120.329 120.400 0.144 0.000 2.393 890 D HA -0.098 4.366 4.640 -0.294 0.000 0.220 890 D C 0.691 177.060 176.300 0.115 0.000 0.974 890 D CA 0.317 54.377 54.000 0.099 0.000 0.931 890 D CB -0.519 40.313 40.800 0.053 0.000 0.889 890 D HN 0.561 nan 8.370 nan 0.000 0.512 891 F N 0.533 120.472 119.950 -0.019 0.000 2.602 891 F HA 0.303 4.653 4.527 -0.294 0.000 0.385 891 F C -1.479 174.305 175.800 -0.027 0.000 1.063 891 F CA -2.124 55.867 58.000 -0.015 0.000 1.233 891 F CB 0.644 39.637 39.000 -0.011 0.000 1.067 891 F HN -0.004 nan 8.300 nan 0.000 0.564 892 P HA -0.095 nan 4.420 nan 0.000 0.270 892 P C 0.862 178.181 177.300 0.032 0.000 1.216 892 P CA 0.093 63.203 63.100 0.016 0.000 0.788 892 P CB 0.536 32.220 31.700 -0.026 0.000 0.883 893 E N 0.999 121.197 120.200 -0.004 0.000 2.005 893 E HA -0.219 3.955 4.350 -0.294 0.000 0.198 893 E C 1.625 178.199 176.600 -0.043 0.000 1.010 893 E CA 1.590 57.979 56.400 -0.019 0.000 0.825 893 E CB -0.274 29.409 29.700 -0.028 0.000 0.769 893 E HN 0.344 nan 8.360 nan 0.000 0.456 894 M N -0.144 119.410 119.600 -0.076 0.000 2.108 894 M HA -0.218 4.085 4.480 -0.294 0.000 0.261 894 M C 2.504 178.690 176.300 -0.190 0.000 1.066 894 M CA 1.551 56.772 55.300 -0.133 0.000 1.107 894 M CB -0.259 32.244 32.600 -0.160 0.000 1.356 894 M HN 0.277 nan 8.290 nan 0.000 0.406 895 M N -0.306 119.198 119.600 -0.160 0.000 2.086 895 M HA -0.154 4.150 4.480 -0.294 0.000 0.261 895 M C 2.506 178.809 176.300 0.005 0.000 1.067 895 M CA 1.747 56.953 55.300 -0.156 0.000 1.116 895 M CB -0.577 32.039 32.600 0.026 0.000 1.348 895 M HN 0.378 nan 8.290 nan 0.000 0.407 896 A N 0.021 122.882 122.820 0.069 0.000 1.940 896 A HA -0.240 3.904 4.320 -0.294 0.000 0.219 896 A C 1.961 179.538 177.584 -0.011 0.000 1.176 896 A CA 2.121 54.188 52.037 0.049 0.000 0.631 896 A CB -0.809 18.210 19.000 0.033 0.000 0.814 896 A HN 0.603 nan 8.150 nan 0.000 0.446 897 E N -0.645 119.532 120.200 -0.037 0.000 2.072 897 E HA -0.161 4.013 4.350 -0.294 0.000 0.191 897 E C 1.707 178.289 176.600 -0.031 0.000 0.985 897 E CA 1.240 57.615 56.400 -0.041 0.000 0.801 897 E CB -0.172 29.494 29.700 -0.057 0.000 0.750 897 E HN 0.481 nan 8.360 nan 0.000 0.452 898 I N 1.110 121.639 120.570 -0.070 0.000 2.252 898 I HA -0.241 3.753 4.170 -0.294 0.000 0.245 898 I C 2.192 178.353 176.117 0.073 0.000 1.102 898 I CA 1.126 62.403 61.300 -0.038 0.000 1.385 898 I CB -0.264 37.629 38.000 -0.178 0.000 1.064 898 I HN 0.234 nan 8.210 nan 0.000 0.414 899 I N -0.226 120.406 120.570 0.103 0.000 2.353 899 I HA -0.232 3.761 4.170 -0.294 0.000 0.248 899 I C 2.448 178.677 176.117 0.186 0.000 1.119 899 I CA 1.505 62.922 61.300 0.195 0.000 1.417 899 I CB -0.363 37.764 38.000 0.212 0.000 1.078 899 I HN 0.289 nan 8.210 nan 0.000 0.421 900 S N -0.394 115.365 115.700 0.100 0.000 2.458 900 S HA 0.032 4.326 4.470 -0.294 0.000 0.223 900 S C 1.683 176.340 174.600 0.096 0.000 1.019 900 S CA 0.393 58.654 58.200 0.103 0.000 0.937 900 S CB -0.010 63.201 63.200 0.018 0.000 0.788 900 S HN 0.209 nan 8.310 nan 0.000 0.511 901 V N 0.725 120.680 119.914 0.068 0.000 3.048 901 V HA 0.156 4.100 4.120 -0.294 0.000 0.241 901 V C 2.502 178.642 176.094 0.076 0.000 1.129 901 V CA 0.569 62.902 62.300 0.056 0.000 1.128 901 V CB -0.032 31.808 31.823 0.029 0.000 0.849 901 V HN 0.357 nan 8.190 nan 0.000 0.475 902 Q N -0.357 119.501 119.800 0.097 0.000 2.304 902 Q HA 0.112 4.276 4.340 -0.294 0.000 0.204 902 Q C 2.337 178.409 176.000 0.121 0.000 0.936 902 Q CA 0.886 56.799 55.803 0.183 0.000 0.878 902 Q CB -0.160 28.701 28.738 0.205 0.000 0.983 902 Q HN 0.468 nan 8.270 nan 0.000 0.516 903 V N 2.377 122.330 119.914 0.064 0.000 2.392 903 V HA -0.191 3.752 4.120 -0.294 0.000 0.249 903 V C -0.751 175.255 176.094 -0.146 0.000 1.059 903 V CA 2.023 64.281 62.300 -0.070 0.000 1.051 903 V CB -1.622 30.229 31.823 0.046 0.000 0.658 903 V HN 0.198 nan 8.190 nan 0.000 0.455 904 P HA -0.121 nan 4.420 nan 0.000 0.220 904 P C 1.539 178.735 177.300 -0.173 0.000 1.148 904 P CA 1.238 64.192 63.100 -0.244 0.000 0.803 904 P CB -0.050 31.556 31.700 -0.157 0.000 0.782 905 K N -1.025 119.311 120.400 -0.108 0.000 2.097 905 K HA -0.103 4.041 4.320 -0.294 0.000 0.206 905 K C 1.734 178.226 176.600 -0.179 0.000 1.049 905 K CA 1.178 57.394 56.287 -0.117 0.000 0.933 905 K CB -0.537 31.917 32.500 -0.078 0.000 0.717 905 K HN 0.118 nan 8.250 nan 0.000 0.442 906 I N 1.140 121.583 120.570 -0.212 0.000 2.193 906 I HA -0.216 3.778 4.170 -0.294 0.000 0.240 906 I C 2.065 178.093 176.117 -0.148 0.000 1.084 906 I CA 1.277 62.450 61.300 -0.212 0.000 1.365 906 I CB -0.405 37.444 38.000 -0.251 0.000 1.064 906 I HN 0.041 nan 8.210 nan 0.000 0.410 907 L N 0.149 121.270 121.223 -0.170 0.000 2.079 907 L HA -0.202 3.962 4.340 -0.294 0.000 0.210 907 L C 2.360 179.150 176.870 -0.134 0.000 1.081 907 L CA 1.710 56.459 54.840 -0.152 0.000 0.752 907 L CB -0.865 41.038 42.059 -0.260 0.000 0.896 907 L HN 0.400 nan 8.230 nan 0.000 0.433 908 S N -0.797 114.814 115.700 -0.147 0.000 2.603 908 S HA 0.147 4.441 4.470 -0.294 0.000 0.220 908 S C 1.507 176.058 174.600 -0.082 0.000 0.967 908 S CA 0.356 58.491 58.200 -0.109 0.000 0.920 908 S CB 0.337 63.473 63.200 -0.106 0.000 0.773 908 S HN 0.570 nan 8.310 nan 0.000 0.529 909 G N 1.271 110.019 108.800 -0.087 0.000 2.141 909 G HA2 -0.276 3.507 3.960 -0.294 0.000 0.242 909 G HA3 -0.276 3.507 3.960 -0.294 0.000 0.242 909 G C 0.676 175.525 174.900 -0.085 0.000 0.982 909 G CA 0.452 45.509 45.100 -0.072 0.000 0.662 909 G HN 0.547 nan 8.290 nan 0.000 0.527 910 K N -0.915 119.421 120.400 -0.106 0.000 2.305 910 K HA 0.363 4.507 4.320 -0.294 0.000 0.199 910 K C 0.714 177.218 176.600 -0.160 0.000 1.047 910 K CA 0.939 57.160 56.287 -0.109 0.000 0.976 910 K CB 0.576 33.020 32.500 -0.093 0.000 0.765 910 K HN 0.293 nan 8.250 nan 0.000 0.474 911 V N 1.981 121.759 119.914 -0.225 0.000 2.540 911 V HA 0.285 4.229 4.120 -0.294 0.000 0.302 911 V C -0.694 175.252 176.094 -0.247 0.000 1.035 911 V CA -0.879 61.214 62.300 -0.346 0.000 0.873 911 V CB 1.781 33.186 31.823 -0.698 0.000 0.992 911 V HN 0.057 nan 8.190 nan 0.000 0.428 912 K N 5.279 125.562 120.400 -0.196 0.000 2.477 912 K HA 0.591 4.735 4.320 -0.294 0.000 0.255 912 K C -2.908 173.619 176.600 -0.123 0.000 0.952 912 K CA -1.839 54.379 56.287 -0.114 0.000 0.826 912 K CB 3.031 35.501 32.500 -0.050 0.000 1.331 912 K HN 0.347 nan 8.250 nan 0.000 0.437 913 P HA 0.225 nan 4.420 nan 0.000 0.274 913 P C -0.524 176.612 177.300 -0.274 0.000 1.237 913 P CA -0.222 62.722 63.100 -0.259 0.000 0.793 913 P CB 0.678 32.097 31.700 -0.468 0.000 0.977 914 I N 2.085 122.489 120.570 -0.277 0.000 2.310 914 I HA 0.213 4.207 4.170 -0.294 0.000 0.287 914 I C 0.135 176.055 176.117 -0.328 0.000 1.073 914 I CA -0.718 60.450 61.300 -0.220 0.000 1.216 914 I CB -0.198 37.708 38.000 -0.156 0.000 1.415 914 I HN 0.247 nan 8.210 nan 0.000 0.480 915 Y N 4.420 124.644 120.300 -0.126 0.000 2.346 915 Y HA 0.125 4.497 4.550 -0.295 0.000 0.330 915 Y C 0.861 176.653 175.900 -0.181 0.000 1.178 915 Y CA 0.040 58.086 58.100 -0.090 0.000 1.331 915 Y CB 0.772 39.229 38.460 -0.005 0.000 1.253 915 Y HN 0.416 nan 8.280 nan 0.000 0.529 916 F N -0.152 119.829 119.950 0.051 0.000 2.179 916 F HA -0.061 4.290 4.527 -0.293 0.000 0.292 916 F C 1.156 176.782 175.800 -0.291 0.000 1.089 916 F CA 0.982 58.870 58.000 -0.186 0.000 1.295 916 F CB 0.023 38.790 39.000 -0.389 0.000 1.041 916 F HN 0.463 nan 8.300 nan 0.000 0.487 917 H N -0.818 118.410 119.070 0.264 0.000 2.502 917 H HA 0.255 4.638 4.556 -0.288 0.000 0.338 917 H C -0.043 175.330 175.328 0.076 0.000 1.155 917 H CA -0.635 55.501 56.048 0.146 0.000 1.237 917 H CB 0.771 30.582 29.762 0.081 0.000 1.534 917 H HN -0.190 nan 8.280 nan 0.000 0.523 918 T N 2.998 117.649 114.554 0.161 0.000 2.867 918 T HA 0.008 4.181 4.350 -0.294 0.000 0.297 918 T C 0.778 175.461 174.700 -0.027 0.000 0.989 918 T CA -0.060 62.067 62.100 0.046 0.000 1.159 918 T CB 0.476 69.373 68.868 0.049 0.000 0.928 918 T HN 0.368 nan 8.240 nan 0.000 0.538 919 Q N 0.000 119.701 119.800 -0.165 0.000 2.315 919 Q HA 0.000 4.164 4.340 -0.294 0.000 0.214 919 Q CA 0.000 55.652 55.803 -0.252 0.000 1.022 919 Q CB 0.000 28.374 28.738 -0.607 0.000 1.108 919 Q HN 0.000 nan 8.270 nan 0.000 0.481